# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 440/080 data_ftalcode _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C64 H62 Co4 O16' _chemical_formula_weight 1261.72 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' .3494 .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 Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 28.534(8) _cell_length_b 15.244(8) _cell_length_c 12.982(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5646.8(48) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.547 _exptl_crystal_density_method ? _exptl_crystal_F_000 2728 _exptl_absorpt_coefficient_mu 1.228 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7178 _diffrn_reflns_av_R_equivalents 0.2111 _diffrn_reflns_av_sigmaI/netI 0.0827 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.0 _diffrn_reflns_theta_max 25.0 _reflns_number_total 4939 _reflns_number_observed 2698 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-96 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-96 (Sheldrick, 1996)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1937P)^2^+11.5841P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4939 _refine_ls_number_parameters 313 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1598 _refine_ls_R_factor_obs 0.0844 _refine_ls_wR_factor_all 0.2938 _refine_ls_wR_factor_obs 0.2333 _refine_ls_goodness_of_fit_all 0.988 _refine_ls_goodness_of_fit_obs 1.072 _refine_ls_restrained_S_all 0.988 _refine_ls_restrained_S_obs 1.072 _refine_ls_shift/esd_max 0.367 _refine_ls_shift/esd_mean 0.014 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Co1 Co 0.34675(4) 0.07186(8) 0.37103(8) 0.0239(4) Uani 1 d . . C1 C 0.3272(3) 0.1515(4) 0.2531(5) 0.044(3) Uani 1 d G . H1 H 0.3184 0.2101 0.2579 0.053 Uiso 1 calc R . C2 C 0.3734(2) 0.1198(5) 0.2370(5) 0.048(3) Uani 1 d G . H2 H 0.4002 0.1539 0.2294 0.058 Uiso 1 calc R . C3 C 0.3716(2) 0.0267(5) 0.2346(5) 0.054(3) Uani 1 d G . H3 H 0.3969 -0.0108 0.2251 0.065 Uiso 1 calc R . C4 C 0.3242(3) 0.0010(4) 0.2492(6) 0.047(3) Uani 1 d G . H4 H 0.3131 -0.0564 0.2510 0.056 Uiso 1 calc R . C5 C 0.29682(18) 0.0781(5) 0.2607(5) 0.042(2) Uani 1 d G . H5 H 0.2646 0.0801 0.2712 0.050 Uiso 1 calc R . C6 C 0.3367(2) -0.0023(4) 0.4989(5) 0.039(2) Uani 1 d G . H6 H 0.3226 -0.0572 0.5017 0.046 Uiso 1 calc R . C7 C 0.3851(2) 0.0143(4) 0.4833(5) 0.045(3) Uani 1 d G . H7 H 0.4083 -0.0278 0.4741 0.054 Uiso 1 calc R . C8 C 0.3920(2) 0.1066(5) 0.4842(5) 0.040(2) Uani 1 d G . H8 H 0.4204 0.1355 0.4757 0.048 Uiso 1 calc R . C9 C 0.3477(3) 0.1470(3) 0.5003(5) 0.038(2) Uani 1 d G . H9 H 0.3421 0.2070 0.5043 0.046 Uiso 1 calc R . C10 C 0.31357(18) 0.0798(5) 0.5094(5) 0.039(2) Uani 1 d G . H10 H 0.2817 0.0880 0.5203 0.046 Uiso 1 calc R . Co2 Co 0.14546(5) 0.04610(8) 0.75347(9) 0.0314(4) Uani 1 d . . C11_a C 0.1165(3) 0.1003(6) 0.6248(9) 0.028(3) Uiso 0.70 d PG 1 H11_a H 0.0933 0.1431 0.6223 0.034 Uiso 0.70 calc PR 1 C12_a C 0.1090(3) 0.0082(8) 0.6269(8) 0.026(3) Uiso 0.70 d PG 1 H12_a H 0.0801 -0.0198 0.6260 0.032 Uiso 0.70 calc PR 1 C13_a C 0.1535(5) -0.0335(4) 0.6307(9) 0.032(3) Uiso 0.70 d PG 1 H13_a H 0.1588 -0.0937 0.6326 0.038 Uiso 0.70 calc PR 1 C14_a C 0.1885(2) 0.0328(8) 0.6309(8) 0.031(3) Uiso 0.70 d PG 1 H14_a H 0.2207 0.0236 0.6330 0.038 Uiso 0.70 calc PR 1 C15_a C 0.1656(4) 0.1155(5) 0.6273(8) 0.024(3) Uiso 0.70 d PG 1 H15_a H 0.1802 0.1700 0.6266 0.029 Uiso 0.70 calc PR 1 C11A_b C 0.1299(10) 0.1175(11) 0.6231(21) 0.025(8) Uiso 0.30 d PG 2 H11A_b H 0.1194 0.1752 0.6203 0.030 Uiso 0.30 calc PR 2 C12A_b C 0.1013(5) 0.0414(20) 0.6256(21) 0.038(9) Uiso 0.30 d PG 2 H12A_b H 0.0687 0.0405 0.6248 0.045 Uiso 0.30 calc PR 2 C13A_b C 0.1311(11) -0.0331(11) 0.6297(19) 0.024(6) Uiso 0.30 d PG 2 H13A_b H 0.1214 -0.0913 0.6320 0.029 Uiso 0.30 calc PR 2 C14A_b C 0.1782(8) -0.0031(18) 0.6298(19) 0.029(7) Uiso 0.30 d PG 2 H14A_b H 0.2048 -0.0382 0.6320 0.035 Uiso 0.30 calc PR 2 C15A_b C 0.1775(7) 0.0900(17) 0.6257(21) 0.035(8) Uiso 0.30 d PG 2 H15A_b H 0.2036 0.1266 0.6248 0.043 Uiso 0.30 calc PR 2 C16_a C 0.1110(5) 0.0904(12) 0.8778(14) 0.043(5) Uiso 0.49 d PG 1 H16_a H 0.0839 0.1243 0.8764 0.052 Uiso 0.49 calc PR 1 C17_a C 0.1130(5) -0.0027(12) 0.8782(12) 0.032(4) Uiso 0.49 d PG 1 H17_a H 0.0874 -0.0405 0.8771 0.038 Uiso 0.49 calc PR 1 C18_a C 0.1609(7) -0.0278(7) 0.8806(12) 0.032(4) Uiso 0.49 d PG 1 H18_a H 0.1722 -0.0851 0.8813 0.039 Uiso 0.49 calc PR 1 C19_a C 0.1885(3) 0.0497(12) 0.8817(12) 0.028(4) Uiso 0.49 d PG 1 H19_a H 0.2210 0.0521 0.8833 0.033 Uiso 0.49 calc PR 1 C20_a C 0.1576(7) 0.1227(6) 0.8800(13) 0.038(5) Uiso 0.49 d PG 1 H20_a H 0.1665 0.1815 0.8802 0.045 Uiso 0.49 calc PR 1 C16A_b C 0.1240(6) 0.1194(7) 0.8768(12) 0.030(4) Uiso 0.51 d PG 2 H16A_b H 0.1104 0.1748 0.8747 0.036 Uiso 0.51 calc PR 2 C17A_b C 0.0996(3) 0.0382(12) 0.8763(11) 0.025(4) Uiso 0.51 d PG 2 H17A_b H 0.0672 0.0311 0.8739 0.030 Uiso 0.51 calc PR 2 C18A_b C 0.1333(7) -0.0303(6) 0.8802(12) 0.034(4) Uiso 0.51 d PG 2 H18A_b H 0.1269 -0.0901 0.8808 0.040 Uiso 0.51 calc PR 2 C19A_b C 0.1785(5) 0.0086(12) 0.8831(13) 0.047(5) Uiso 0.51 d PG 2 H19A_b H 0.2069 -0.0213 0.8859 0.056 Uiso 0.51 calc PR 2 C20A_b C 0.1727(5) 0.1011(11) 0.8810(12) 0.033(5) Uiso 0.51 d PG 2 H20A_b H 0.1967 0.1424 0.8821 0.040 Uiso 0.51 calc PR 2 C21 C 0.2107(3) 0.2621(6) 0.2151(6) 0.0249(19) Uani 1 d . . C22 C 0.1679(3) 0.2594(5) 0.2826(6) 0.0223(18) Uani 1 d . . C23 C 0.1235(3) 0.2553(6) 0.2372(7) 0.031(2) Uani 1 d . . H23 H 0.1211 0.2486 0.1661 0.037 Uiso 1 calc R . C24 C 0.0829(3) 0.2609(7) 0.2961(7) 0.038(2) Uani 1 d . . H24 H 0.0537 0.2576 0.2645 0.045 Uiso 1 calc R . C25 C 0.0860(3) 0.2714(6) 0.4007(8) 0.037(2) Uani 1 d . . H25 H 0.0589 0.2753 0.4405 0.044 Uiso 1 calc R . C26 C 0.1293(3) 0.2761(6) 0.4462(6) 0.030(2) Uani 1 d . . H26 H 0.1311 0.2833 0.5173 0.036 Uiso 1 calc R . C27 C 0.1712(3) 0.2705(6) 0.3894(6) 0.0243(18) Uani 1 d . . C28 C 0.2171(3) 0.2621(6) 0.4449(6) 0.030(2) Uani 1 d . . O1 O 0.2112(2) 0.2039(4) 0.1435(5) 0.0364(16) Uani 1 d . . O2 O 0.2403(2) 0.3182(5) 0.2271(6) 0.0474(19) Uani 1 d . . O3 O 0.2455(3) 0.2090(5) 0.4180(5) 0.059(2) Uani 1 d . . O4 O 0.2197(3) 0.3102(5) 0.5271(5) 0.0394(18) Uani 1 d . . H100 H 0.2457(28) 0.3065(48) 0.5527(61) 0.007(20) Uiso 1 d . . C29 C 0.4901(4) 0.2035(8) 0.1357(8) 0.047(3) Uani 1 d . . C30 C 0.4975(4) 0.1216(6) 0.1967(7) 0.036(2) Uani 1 d . . C31 C 0.4959(4) 0.0418(8) 0.1441(11) 0.063(4) Uani 1 d . . H31 H 0.4933 0.0407 0.0727 0.076 Uiso 1 calc R . C32 C 0.4982(7) -0.0367(8) 0.2004(14) 0.093(7) Uani 1 d . . H32 H 0.4970 -0.0900 0.1654 0.111 Uiso 1 calc R . O5 O 0.4606(3) 0.2554(5) 0.1670(6) 0.0500(19) Uani 1 d . . O6 O 0.5148(3) 0.2145(8) 0.0577(7) 0.109(5) Uani 1 d . . O7 O 0.0000 0.0871(10) 0.2500 0.089(4) Uiso 1 d S . O8 O 0.0000 0.0957(11) 0.7500 0.105(5) Uiso 1 d S . O9 O 0.0317(6) 0.1559(12) 0.0660(15) 0.095(5) Uiso 0.60 d P . O9A O 0.0022(11) 0.0965(17) 0.0286(23) 0.093(8) Uiso 0.40 d P . 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 0.0339(7) 0.0345(7) 0.0034(5) -0.0010(5) 0.0001(5) 0.0007(5) C1 0.075(7) 0.045(6) 0.012(4) 0.010(4) -0.011(5) -0.003(5) C2 0.050(6) 0.080(8) 0.014(5) 0.020(5) 0.003(5) -0.010(6) C3 0.059(7) 0.092(10) 0.012(5) -0.011(5) -0.008(5) 0.036(7) C4 0.084(8) 0.035(5) 0.021(5) -0.004(4) -0.013(6) -0.005(6) C5 0.044(6) 0.072(7) 0.010(4) -0.006(5) -0.006(4) -0.002(5) C6 0.059(6) 0.038(5) 0.018(4) 0.005(4) -0.006(5) -0.014(5) C7 0.055(7) 0.068(8) 0.012(5) -0.004(5) -0.009(4) 0.012(6) C8 0.047(6) 0.057(6) 0.015(4) 0.000(4) -0.009(4) -0.016(5) C9 0.071(7) 0.037(5) 0.007(4) 0.001(4) -0.002(4) 0.002(5) C10 0.048(6) 0.058(6) 0.010(4) 0.006(4) 0.002(4) 0.014(5) Co2 0.0501(8) 0.0387(7) 0.0053(6) 0.0017(5) 0.0041(5) 0.0019(6) C21 0.034(5) 0.037(5) 0.004(4) 0.002(3) 0.004(3) 0.005(4) C22 0.038(5) 0.023(4) 0.007(3) 0.007(3) 0.000(3) -0.003(4) C23 0.033(5) 0.043(5) 0.017(4) 0.002(4) -0.012(4) -0.001(4) C24 0.033(5) 0.056(6) 0.025(5) 0.004(5) -0.004(4) 0.000(5) C25 0.033(5) 0.044(6) 0.034(5) 0.004(4) 0.012(4) 0.004(4) C26 0.041(5) 0.036(5) 0.012(4) 0.006(4) 0.007(4) 0.005(4) C27 0.034(5) 0.031(5) 0.008(4) 0.001(3) 0.000(4) 0.002(4) C28 0.046(5) 0.040(5) 0.005(4) -0.001(4) -0.001(4) 0.009(5) O1 0.046(4) 0.043(4) 0.020(3) -0.010(3) 0.008(3) -0.004(3) O2 0.044(4) 0.061(5) 0.037(4) -0.017(3) 0.013(3) -0.021(4) O3 0.064(5) 0.084(6) 0.029(4) -0.026(4) -0.022(4) 0.042(5) O4 0.049(5) 0.053(4) 0.015(3) -0.007(3) -0.017(3) 0.012(4) C29 0.040(6) 0.072(8) 0.031(6) 0.013(5) -0.011(5) 0.021(5) C30 0.041(5) 0.044(5) 0.022(5) -0.010(4) -0.007(4) 0.008(5) C31 0.041(6) 0.073(9) 0.077(9) -0.052(8) -0.010(6) 0.003(6) C32 0.063(8) 0.046(7) 0.169(21) -0.042(9) -0.010(15) -0.003(9) O5 0.051(4) 0.058(5) 0.041(4) 0.013(4) 0.003(4) 0.019(4) O6 0.079(7) 0.195(12) 0.053(6) 0.079(7) 0.041(5) 0.068(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 C4 2.0203(66) . yes Co1 C5 2.0229(62) . yes Co1 C7 2.0225(63) . yes Co1 C6 2.0281(64) . yes Co1 C3 2.0277(65) . yes Co1 C8 2.0254(62) . yes Co1 C1 2.0318(63) . yes Co1 C10 2.0343(61) . yes Co1 C9 2.0326(61) . yes Co1 C2 2.0348(62) . yes C1 C5 1.4200 . yes C1 C2 1.4200 . ? C2 C3 1.4200 . ? C3 C4 1.4200 . ? C4 C5 1.4200 . ? C6 C7 1.4200 . ? C6 C10 1.4200 . ? C7 C8 1.4200 . ? C8 C9 1.4200 . ? C9 C10 1.4200 . ? Co2 C20A_b 2.0121(142) . yes Co2 C15A_b 2.0085(238) . yes Co2 C17_a 2.0084(143) . yes Co2 C14A_b 2.0030(222) . yes Co2 C19A_b 2.0120(148) . yes Co2 C16_a 2.0076(154) . yes Co2 C13_a 2.0167(98) . yes Co2 C14_a 2.0197(97) . yes Co2 C12_a 2.0282(97) . yes Co2 C18_a 2.0467(140) . yes Co2 C15_a 2.0331(96) . yes Co2 C11_a 2.0383(99) . yes C11_a C15_a 1.4200 . yes C11_a C12_a 1.4200 . yes C12_a C13_a 1.4200 . yes C13_a C14_a 1.4200 . yes C14_a C15_a 1.4200 . yes C11A_b C15A_b 1.4200 . yes C11A_b C12A_b 1.4200 . yes C12A_b C13A_b 1.4200 . yes C13A_b C14A_b 1.4200 . yes C14A_b C15A_b 1.4200 . yes C16_a C20_a 1.4200 . yes C16_a C17_a 1.4200 . yes C17_a C18_a 1.4200 . yes C18_a C19_a 1.4200 . yes C19_a C20_a 1.4200 . yes C16A_b C17A_b 1.4200 . yes C16A_b C20A_b 1.4200 . yes C17A_b C18A_b 1.4200 . yes C18A_b C19A_b 1.4200 . yes C19A_b C20A_b 1.4200 . yes C21 O2 1.2113(105) . yes C21 O1 1.2848(103) . yes C21 C22 1.5040(117) . yes C22 C27 1.3995(103) . yes C22 C23 1.3991(122) . yes C23 C24 1.3920(132) . yes C24 C25 1.3705(131) . yes C25 C26 1.3729(131) . yes C26 C27 1.4070(117) . yes C27 C28 1.5002(118) . yes C28 O3 1.1986(106) . yes C28 O4 1.2967(104) . yes C29 O5 1.2242(122) . yes C29 O6 1.2456(127) . yes C29 C30 1.4933(136) . yes C30 C30 1.3911(178) 3_655 yes C30 C31 1.3959(132) . yes C31 C32 1.4047(188) . yes C32 C32 1.2933(349) 3_655 yes O9 O9A 1.3283(293) . yes 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 C4 Co1 C5 41.12(12) . . yes C4 Co1 C7 120.3(3) . . yes C5 Co1 C7 155.8(3) . . yes C4 Co1 C6 107.3(3) . . yes C5 Co1 C6 120.4(3) . . yes C7 Co1 C6 41.04(12) . . yes C4 Co1 C3 41.07(12) . . yes C5 Co1 C3 69.11(15) . . yes C7 Co1 C3 107.0(2) . . yes C6 Co1 C3 125.1(3) . . yes C4 Co1 C8 155.5(3) . . yes C5 Co1 C8 161.8(3) . . yes C7 Co1 C8 41.07(12) . . yes C6 Co1 C8 69.06(15) . . yes C3 Co1 C8 120.0(3) . . yes C4 Co1 C1 69.08(15) . . yes C5 Co1 C1 41.00(12) . . yes C7 Co1 C1 161.9(3) . . yes C6 Co1 C1 155.6(3) . . yes C3 Co1 C1 68.94(15) . . yes C8 Co1 C1 124.4(3) . . yes C4 Co1 C10 125.1(3) . . yes C5 Co1 C10 107.1(2) . . yes C7 Co1 C10 68.99(15) . . yes C6 Co1 C10 40.92(12) . . yes C3 Co1 C10 162.5(3) . . yes C8 Co1 C10 68.94(14) . . yes C1 Co1 C10 120.2(3) . . yes C4 Co1 C9 162.2(3) . . yes C5 Co1 C9 124.6(3) . . yes C7 Co1 C9 69.02(14) . . yes C6 Co1 C9 68.92(14) . . yes C3 Co1 C9 155.2(3) . . yes C8 Co1 C9 40.97(11) . . yes C1 Co1 C9 106.8(2) . . yes C10 Co1 C9 40.87(11) . . yes C4 Co1 C2 69.03(15) . . yes C5 Co1 C2 68.98(15) . . yes C7 Co1 C2 124.7(3) . . yes C6 Co1 C2 162.3(3) . . yes C3 Co1 C2 40.92(12) . . yes C8 Co1 C2 106.7(2) . . yes C1 Co1 C2 40.87(11) . . yes C10 Co1 C2 155.2(3) . . yes C9 Co1 C2 119.9(3) . . yes C5 C1 C2 108.0 . . yes C5 C1 Co1 69.2(2) . . yes C2 C1 Co1 69.7(2) . . yes C3 C2 C1 108.0 . . yes C3 C2 Co1 69.3(3) . . yes C1 C2 Co1 69.5(2) . . yes C4 C3 C2 108.0 . . yes C4 C3 Co1 69.2(2) . . yes C2 C3 Co1 69.8(2) . . yes C3 C4 C5 108.0 . . yes C3 C4 Co1 69.7(2) . . yes C5 C4 Co1 69.5(2) . . yes C1 C5 C4 108.0 . . yes C1 C5 Co1 69.8(2) . . yes C4 C5 Co1 69.3(3) . . yes C7 C6 C10 108.0 . . yes C7 C6 Co1 69.3(2) . . yes C10 C6 Co1 69.8(2) . . yes C6 C7 C8 108.0 . . yes C6 C7 Co1 69.7(2) . . yes C8 C7 Co1 69.6(2) . . yes C9 C8 C7 108.0 . . yes C9 C8 Co1 69.8(2) . . yes C7 C8 Co1 69.4(2) . . yes C10 C9 C8 108.0 . . yes C10 C9 Co1 69.6(2) . . yes C8 C9 Co1 69.2(2) . . yes C9 C10 C6 108.0 . . yes C9 C10 Co1 69.5(2) . . yes C6 C10 Co1 69.3(2) . . yes C20A_b Co2 C15A_b 111.4(7) . . yes C20A_b Co2 C14A_b 129.4(9) . . yes C15A_b Co2 C14A_b 41.5(4) . . yes C20A_b Co2 C19A_b 41.3(3) . . yes C15A_b Co2 C19A_b 124.9(8) . . yes C14A_b Co2 C19A_b 110.3(6) . . yes C17_a Co2 C16_a 41.4(3) . . yes C17_a Co2 C13_a 117.9(5) . . yes C16_a Co2 C13_a 153.4(7) . . yes C17_a Co2 C14_a 151.5(7) . . yes C16_a Co2 C14_a 164.8(7) . . yes C13_a Co2 C14_a 41.19(18) . . yes C17_a Co2 C12_a 108.1(4) . . yes C16_a Co2 C12_a 119.7(5) . . yes C13_a Co2 C12_a 41.10(18) . . yes C14_a Co2 C12_a 69.2(2) . . yes C17_a Co2 C18_a 41.0(3) . . yes C16_a Co2 C18_a 69.0(3) . . yes C13_a Co2 C18_a 106.4(4) . . yes C14_a Co2 C18_a 116.7(5) . . yes C12_a Co2 C18_a 127.4(5) . . yes C17_a Co2 C15_a 166.6(7) . . yes C16_a Co2 C15_a 127.7(6) . . yes C13_a Co2 C15_a 69.1(2) . . yes C14_a Co2 C15_a 41.02(18) . . yes C12_a Co2 C15_a 68.9(2) . . yes C18_a Co2 C15_a 151.1(6) . . yes C17_a Co2 C11_a 128.6(6) . . yes C16_a Co2 C11_a 108.9(4) . . yes C13_a Co2 C11_a 69.0(2) . . yes C14_a Co2 C11_a 69.0(2) . . yes C12_a Co2 C11_a 40.87(18) . . yes C18_a Co2 C11_a 166.2(6) . . yes C15_a Co2 C11_a 40.82(18) . . yes C15_a C11_a C12_a 108.0 . . yes C15_a C11_a Co2 69.4(4) . . yes C12_a C11_a Co2 69.2(4) . . yes C11_a C12_a C13_a 108.0 . . yes C11_a C12_a Co2 69.9(4) . . yes C13_a C12_a Co2 69.0(4) . . yes C14_a C13_a C12_a 108.0 . . yes C14_a C13_a Co2 69.5(4) . . yes C12_a C13_a Co2 69.9(4) . . yes C15_a C14_a C13_a 108.0 . . yes C15_a C14_a Co2 70.0(4) . . yes C13_a C14_a Co2 69.3(4) . . yes C14_a C15_a C11_a 108.0 . . yes C14_a C15_a Co2 69.0(4) . . yes C11_a C15_a Co2 69.8(4) . . yes C15A_b C11A_b C12A_b 108.0 . . yes C15A_b C11A_b Co2 67.6(9) . . yes C12A_b C11A_b Co2 71.0(9) . . yes C13A_b C12A_b C11A_b 108.0 . . yes C13A_b C12A_b Co2 68.6(8) . . yes C11A_b C12A_b Co2 69.0(9) . . yes C14A_b C13A_b C12A_b 108.0 . . yes C14A_b C13A_b Co2 67.7(9) . . yes C12A_b C13A_b Co2 71.2(9) . . yes C13A_b C14A_b C15A_b 108.0 . . yes C13A_b C14A_b Co2 71.3(9) . . yes C15A_b C14A_b Co2 69.5(9) . . yes C11A_b C15A_b C14A_b 108.0 . . yes C11A_b C15A_b Co2 71.5(9) . . yes C14A_b C15A_b Co2 69.1(9) . . yes C20_a C16_a C17_a 108.0 . . yes C20_a C16_a Co2 70.9(5) . . yes C17_a C16_a Co2 69.3(6) . . yes C18_a C17_a C16_a 108.0 . . yes C18_a C17_a Co2 71.0(5) . . yes C16_a C17_a Co2 69.3(6) . . yes C17_a C18_a C19_a 108.0 . . yes C17_a C18_a Co2 68.1(5) . . yes C19_a C18_a Co2 70.7(5) . . yes C18_a C19_a C20_a 108.0 . . yes C18_a C19_a Co2 69.0(5) . . yes C20_a C19_a Co2 68.9(6) . . yes C16_a C20_a C19_a 108.0 . . yes C16_a C20_a Co2 68.1(5) . . yes C19_a C20_a Co2 70.7(5) . . yes C17A_b C16A_b C20A_b 108.0 . . yes C17A_b C16A_b Co2 70.6(5) . . yes C20A_b C16A_b Co2 68.2(5) . . yes C16A_b C17A_b C18A_b 108.0 . . yes C16A_b C17A_b Co2 69.0(5) . . yes C18A_b C17A_b Co2 69.0(5) . . yes C19A_b C18A_b C17A_b 108.0 . . yes C19A_b C18A_b Co2 68.2(5) . . yes C17A_b C18A_b Co2 70.6(5) . . yes C18A_b C19A_b C20A_b 108.0 . . yes C18A_b C19A_b Co2 70.8(5) . . yes C20A_b C19A_b Co2 69.3(5) . . yes C19A_b C20A_b C16A_b 108.0 . . yes C19A_b C20A_b Co2 69.3(6) . . yes C16A_b C20A_b Co2 70.8(5) . . yes O2 C21 O1 125.0(8) . . yes O2 C21 C22 120.6(8) . . yes O1 C21 C22 114.3(8) . . yes C27 C22 C23 118.9(8) . . yes C27 C22 C21 121.4(8) . . yes C23 C22 C21 119.4(7) . . yes C24 C23 C22 121.3(8) . . yes C25 C24 C23 119.9(9) . . yes C26 C25 C24 119.3(9) . . yes C25 C26 C27 122.4(8) . . yes C22 C27 C26 118.1(8) . . yes C22 C27 C28 121.6(8) . . yes C26 C27 C28 119.6(7) . . yes O3 C28 O4 125.6(9) . . yes O3 C28 C27 120.6(8) . . yes O4 C28 C27 113.5(8) . . yes O5 C29 O6 124.9(11) . . yes O5 C29 C30 117.5(10) . . yes O6 C29 C30 117.6(10) . . yes C30 C30 C31 119.4(8) 3_655 . yes C30 C30 C29 122.8(6) 3_655 . yes C31 C30 C29 117.7(10) . . yes C32 C31 C30 119.1(13) . . yes C32 C32 C31 121.5(8) 3_655 . yes _refine_diff_density_max 0.383 _refine_diff_density_min -0.261 _refine_diff_density_rms .191 data_h _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C28 H23 Cr O8' _chemical_formula_weight 539.46 _chemical_melting_point ? _chemical_compound_source ? 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 '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 7.952(2) _cell_length_b 11.592(3) _cell_length_c 13.970(10) _cell_angle_alpha 67.77(4) _cell_angle_beta 88.13(4) _cell_angle_gamma 84.30(2) _cell_volume 1186.1(10) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_method ? _exptl_crystal_F_000 558 _exptl_absorpt_coefficient_mu 0.536 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5195 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_av_sigmaI/netI 0.0802 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.00 _reflns_number_total 4838 _reflns_number_observed 2483 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 4 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.5515P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4834 _refine_ls_number_parameters 407 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1250 _refine_ls_R_factor_obs 0.0404 _refine_ls_wR_factor_all 0.1340 _refine_ls_wR_factor_obs 0.0977 _refine_ls_goodness_of_fit_all 0.957 _refine_ls_goodness_of_fit_obs 1.028 _refine_ls_restrained_S_all 0.970 _refine_ls_restrained_S_obs 1.028 _refine_ls_shift/esd_max -0.146 _refine_ls_shift/esd_mean 0.005 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cr1 Cr 0.0000 0.5000 0.5000 0.0310(2) Uani 1 d S . C1 C 0.1459(6) 0.4437(4) 0.6376(3) 0.0507(11) Uani 1 d . . H1 H 0.1690(51) 0.3612(40) 0.6816(32) 0.061 Uiso 1 d . . C2 C 0.2507(5) 0.4950(4) 0.5530(3) 0.0498(10) Uani 1 d . . H2 H 0.3409(55) 0.4460(39) 0.5477(31) 0.060 Uiso 1 d . . C3 C 0.2048(5) 0.6132(4) 0.4779(3) 0.0462(10) Uani 1 d . . H3 H 0.2672(50) 0.6452(37) 0.4174(31) 0.055 Uiso 1 d . . C4 C 0.0549(6) 0.6810(4) 0.4891(3) 0.0480(10) Uani 1 d . . H4 H 0.0263(52) 0.7542(40) 0.4456(32) 0.058 Uiso 1 d . . C5 C -0.0484(5) 0.6302(4) 0.5743(3) 0.0490(11) Uani 1 d . . H5 H -0.1430(53) 0.6718(39) 0.5770(32) 0.059 Uiso 1 d . . C6 C -0.0046(6) 0.5116(4) 0.6473(3) 0.0507(11) Uani 1 d . . H6 H -0.0723(52) 0.4691(39) 0.6996(32) 0.061 Uiso 1 d . . Cr2 Cr 0.0000 0.5000 0.0000 0.0382(2) Uani 1 d S . C7 C 0.1729(5) 0.4472(4) -0.0999(3) 0.0480(10) Uani 1 d . . H7 H 0.1869(48) 0.4943(36) -0.1755(32) 0.058 Uiso 1 d . . C8 C 0.2640(5) 0.4782(4) -0.0313(4) 0.0544(11) Uani 1 d . . H8 H 0.3356(54) 0.5438(40) -0.0566(33) 0.065 Uiso 1 d . . C9 C 0.2371(6) 0.4198(5) 0.0752(4) 0.0605(13) Uani 1 d . . H9 H 0.2899(57) 0.4456(42) 0.1177(35) 0.073 Uiso 1 d . . C10 C 0.1180(6) 0.3315(4) 0.1116(3) 0.0568(12) Uani 1 d . . H10 H 0.0862(55) 0.2988(41) 0.1767(35) 0.068 Uiso 1 d . . C11 C 0.0259(6) 0.3010(4) 0.0412(3) 0.0517(11) Uani 1 d . . H11 H -0.0595(54) 0.2468(41) 0.0686(32) 0.062 Uiso 1 d . . C12 C 0.0552(6) 0.3595(4) -0.0641(3) 0.0463(10) Uani 1 d . . H12 H -0.0097(51) 0.3400(37) -0.1044(30) 0.056 Uiso 1 d . . C13 C -0.2442(4) 0.1025(3) 0.9134(3) 0.0339(8) Uani 1 d . . C14 C -0.3602(4) 0.2034(3) 0.9075(3) 0.0357(8) Uani 1 d . . C15 C -0.4477(6) 0.2005(4) 0.9957(3) 0.0513(11) Uani 1 d . . H15 H -0.5149(54) 0.2629(39) 0.9922(33) 0.062 Uiso 1 d . . C16 C -0.4241(6) 0.0985(5) 1.0862(3) 0.0605(13) Uani 1 d . . H16 H -0.4862(57) 0.0977(42) 1.1429(35) 0.073 Uiso 1 d . . C17 C -0.3145(6) -0.0017(4) 1.0914(3) 0.0575(12) Uani 1 d . . H17 H -0.2973(56) -0.0642(42) 1.1481(35) 0.069 Uiso 1 d . . C18 C -0.2237(5) -0.0001(4) 1.0051(3) 0.0431(10) Uani 1 d . . H18 H -0.1456(50) -0.0650(36) 1.0098(29) 0.052 Uiso 1 d . . C19 C -0.1317(4) 0.1115(3) 0.8235(3) 0.0364(8) Uani 1 d . . C20 C -0.4043(4) 0.3081(3) 0.8062(3) 0.0381(8) Uani 1 d . . O1 O -0.0913(4) 0.0043(2) 0.8145(2) 0.0503(7) Uani 1 d . . H01 H -0.0198(54) 0.0096(39) 0.7668(32) 0.060 Uiso 1 d . . O2 O -0.0805(4) 0.2091(2) 0.7688(2) 0.0553(8) Uani 1 d . . O3 O -0.4605(4) 0.2913(3) 0.7348(2) 0.0562(7) Uani 1 d . . O4 O -0.3820(4) 0.4179(3) 0.8071(2) 0.0575(8) Uani 1 d . . H04 H -0.4045(57) 0.4799(42) 0.7452(34) 0.069 Uiso 1 d . . C21 C 0.1808(5) -0.0777(4) 0.6619(3) 0.0476(10) Uani 1 d . . C22 C 0.4450(5) -0.3079(3) 0.6546(3) 0.0449(9) Uani 1 d . . C23 C 0.2723(4) -0.0898(3) 0.5683(3) 0.0339(8) Uani 1 d . . C24 C 0.3868(4) -0.1897(3) 0.5662(3) 0.0339(8) Uani 1 d . . C25 C 0.4561(5) -0.1811(4) 0.4714(3) 0.0421(9) Uani 1 d . . H25 H 0.5266(49) -0.2438(36) 0.4671(29) 0.051 Uiso 1 d . . C26 C 0.4142(6) -0.0819(4) 0.3816(3) 0.0502(11) Uani 1 d . . H26 H 0.4542(53) -0.0835(39) 0.3243(33) 0.060 Uiso 1 d . . C27 C 0.3013(6) 0.0127(4) 0.3844(3) 0.0510(11) Uani 1 d . . H27 H 0.2708(53) 0.0760(40) 0.3304(33) 0.061 Uiso 1 d . . C28 C 0.2337(5) 0.0097(4) 0.4766(3) 0.0447(10) Uani 1 d . . H28 H 0.1696(51) 0.0677(38) 0.4811(31) 0.054 Uiso 1 d . . O5 O 0.1096(4) 0.0226(3) 0.6551(2) 0.0625(8) Uani 1 d . . O6 O 0.1737(6) -0.1725(3) 0.7446(3) 0.0984(15) Uani 1 d . . O7 O 0.3793(6) -0.3329(3) 0.7435(3) 0.105(2) Uani 1 d . . H67 H 0.2567(96) -0.2543(75) 0.7447(55) 0.172(29) Uiso 1 d . . O8 O 0.5535(4) -0.3829(3) 0.6406(2) 0.0595(8) Uani 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 Cr1 0.0315(5) 0.0321(4) 0.0281(4) -0.0094(3) 0.0006(3) -0.0047(3) C1 0.059(3) 0.046(2) 0.043(2) -0.011(2) -0.019(2) -0.004(2) C2 0.030(2) 0.063(3) 0.066(3) -0.035(2) -0.006(2) -0.002(2) C3 0.045(2) 0.056(3) 0.044(2) -0.022(2) 0.012(2) -0.024(2) C4 0.065(3) 0.033(2) 0.047(2) -0.014(2) -0.002(2) -0.012(2) C5 0.044(2) 0.060(3) 0.055(3) -0.037(2) 0.000(2) 0.003(2) C6 0.055(3) 0.065(3) 0.035(2) -0.018(2) 0.007(2) -0.022(2) Cr2 0.0436(5) 0.0358(5) 0.0359(5) -0.0176(4) -0.0052(4) 0.0109(4) C7 0.055(3) 0.047(2) 0.042(2) -0.021(2) 0.006(2) 0.009(2) C8 0.045(2) 0.054(3) 0.064(3) -0.026(2) -0.002(2) 0.009(2) C9 0.054(3) 0.068(3) 0.071(3) -0.045(3) -0.027(2) 0.026(2) C10 0.069(3) 0.051(3) 0.040(2) -0.013(2) -0.007(2) 0.026(2) C11 0.063(3) 0.034(2) 0.055(3) -0.017(2) 0.004(2) 0.010(2) C12 0.058(3) 0.039(2) 0.048(2) -0.026(2) -0.004(2) 0.007(2) C13 0.034(2) 0.032(2) 0.036(2) -0.013(2) 0.005(2) -0.0037(15) C14 0.035(2) 0.036(2) 0.037(2) -0.016(2) 0.002(2) 0.000(2) C15 0.050(3) 0.051(3) 0.050(3) -0.020(2) 0.012(2) 0.009(2) C16 0.061(3) 0.072(3) 0.041(3) -0.015(2) 0.021(2) -0.004(2) C17 0.064(3) 0.056(3) 0.039(2) -0.003(2) 0.006(2) -0.007(2) C18 0.043(2) 0.036(2) 0.044(2) -0.010(2) 0.003(2) 0.001(2) C19 0.035(2) 0.036(2) 0.038(2) -0.016(2) 0.000(2) 0.007(2) C20 0.034(2) 0.034(2) 0.044(2) -0.015(2) 0.005(2) 0.0050(15) O1 0.066(2) 0.038(2) 0.046(2) -0.0187(13) 0.0137(14) 0.0066(13) O2 0.069(2) 0.0365(15) 0.056(2) -0.0150(13) 0.0306(15) -0.0084(13) O3 0.071(2) 0.046(2) 0.048(2) -0.0155(14) -0.0103(15) -0.0001(14) O4 0.080(2) 0.035(2) 0.054(2) -0.0147(13) -0.013(2) 0.0038(14) C21 0.053(3) 0.047(2) 0.042(2) -0.019(2) 0.005(2) 0.007(2) C22 0.048(2) 0.035(2) 0.049(2) -0.014(2) 0.010(2) -0.003(2) C23 0.033(2) 0.034(2) 0.039(2) -0.018(2) -0.001(2) -0.0057(15) C24 0.031(2) 0.034(2) 0.039(2) -0.017(2) 0.006(2) -0.0072(15) C25 0.041(2) 0.041(2) 0.049(2) -0.022(2) 0.012(2) -0.009(2) C26 0.066(3) 0.049(2) 0.040(2) -0.020(2) 0.015(2) -0.014(2) C27 0.068(3) 0.042(2) 0.033(2) -0.003(2) 0.001(2) -0.007(2) C28 0.053(3) 0.035(2) 0.046(2) -0.017(2) -0.003(2) 0.004(2) O5 0.076(2) 0.053(2) 0.054(2) -0.0228(15) 0.012(2) 0.022(2) O6 0.158(4) 0.057(2) 0.052(2) -0.004(2) 0.049(2) 0.036(2) O7 0.162(4) 0.061(2) 0.054(2) 0.005(2) 0.036(2) 0.050(2) O8 0.057(2) 0.046(2) 0.061(2) -0.0095(14) 0.0145(15) 0.0132(14) _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 Cr1 C6 2.111(4) 2_566 yes Cr1 C6 2.111(4) . yes Cr1 C1 2.124(4) 2_566 yes Cr1 C1 2.124(4) . yes Cr1 C5 2.132(4) 2_566 yes Cr1 C5 2.132(4) . yes Cr1 C4 2.133(4) 2_566 yes Cr1 C4 2.133(4) . yes Cr1 C3 2.134(4) 2_566 yes Cr1 C3 2.134(4) . yes Cr1 C2 2.136(4) 2_566 yes Cr1 C2 2.136(4) . yes C1 C6 1.397(6) . yes C1 C2 1.396(6) . yes C1 H1 0.92(4) . yes C2 C3 1.396(6) . yes C2 H2 0.89(4) . yes C3 C4 1.399(6) . yes C3 H3 0.93(4) . yes C4 C5 1.393(6) . yes C4 H4 0.85(4) . yes C5 C6 1.385(6) . yes C5 H5 0.86(4) . yes C6 H6 0.91(4) . yes Cr2 C9 2.136(4) 2_565 yes Cr2 C9 2.136(4) . yes Cr2 C10 2.134(4) . yes Cr2 C10 2.134(4) 2_565 yes Cr2 C12 2.141(4) . yes Cr2 C12 2.141(4) 2_565 yes Cr2 C11 2.146(4) . yes Cr2 C11 2.146(4) 2_565 yes Cr2 C7 2.137(4) . yes Cr2 C7 2.137(4) 2_565 yes Cr2 C8 2.140(4) . yes Cr2 C8 2.140(4) 2_565 yes C7 C8 1.389(6) . yes C7 C12 1.391(6) . yes C7 H7 1.00(4) . yes C8 C9 1.401(7) . yes C8 H8 0.95(4) . yes C9 C10 1.403(7) . yes C9 H9 0.89(5) . yes C10 C11 1.410(6) . yes C10 H10 0.88(4) . yes C11 C12 1.390(6) . yes C11 H11 0.94(4) . yes C12 H12 0.88(4) . yes C13 C18 1.380(5) . yes C13 C14 1.394(5) . yes C13 C19 1.495(5) . yes C14 C15 1.385(5) . yes C14 C20 1.500(5) . yes C15 C16 1.369(6) . yes C15 H15 0.84(4) . yes C16 C17 1.361(6) . yes C16 H16 0.92(5) . yes C17 C18 1.381(6) . yes C17 H17 0.85(4) . yes C18 H18 0.91(4) . yes C19 O2 1.202(4) . yes C19 O1 1.304(4) . yes C20 O3 1.194(4) . yes C20 O4 1.308(5) . yes O1 H01 0.85(4) . yes O4 H04 0.90(4) . yes C21 O5 1.213(5) . yes C21 O6 1.262(5) . yes C21 C23 1.522(5) . yes C22 O8 1.228(4) . yes C22 O7 1.271(5) . yes C22 C24 1.499(5) . yes C23 C28 1.380(5) . yes C23 C24 1.409(5) . yes C24 C25 1.389(5) . yes C25 C26 1.366(6) . yes C25 H25 0.89(4) . yes C26 C27 1.358(6) . yes C26 H26 0.86(4) . yes C27 C28 1.368(6) . yes C27 H27 0.85(4) . yes C28 H28 0.82(4) . yes O6 H67 1.10(8) . yes O7 H67 1.27(8) . yes 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 C6 Cr1 C6 180.000(1) 2_566 . yes C6 Cr1 C1 38.5(2) 2_566 2_566 yes C6 Cr1 C1 141.5(2) . 2_566 yes C6 Cr1 C1 141.5(2) 2_566 . yes C6 Cr1 C1 38.5(2) . . yes C1 Cr1 C1 180.000(1) 2_566 . yes C6 Cr1 C5 38.1(2) 2_566 2_566 yes C6 Cr1 C5 141.9(2) . 2_566 yes C1 Cr1 C5 69.1(2) 2_566 2_566 yes C1 Cr1 C5 110.9(2) . 2_566 yes C6 Cr1 C5 141.9(2) 2_566 . yes C6 Cr1 C5 38.1(2) . . yes C1 Cr1 C5 110.9(2) 2_566 . yes C1 Cr1 C5 69.1(2) . . yes C5 Cr1 C5 180.0 2_566 . yes C6 Cr1 C4 69.1(2) 2_566 2_566 yes C6 Cr1 C4 110.9(2) . 2_566 yes C1 Cr1 C4 81.8(2) 2_566 2_566 yes C1 Cr1 C4 98.2(2) . 2_566 yes C5 Cr1 C4 38.1(2) 2_566 2_566 yes C5 Cr1 C4 141.9(2) . 2_566 yes C6 Cr1 C4 110.9(2) 2_566 . yes C6 Cr1 C4 69.1(2) . . yes C1 Cr1 C4 98.2(2) 2_566 . yes C1 Cr1 C4 81.8(2) . . yes C5 Cr1 C4 141.9(2) 2_566 . yes C5 Cr1 C4 38.1(2) . . yes C4 Cr1 C4 180.0 2_566 . yes C6 Cr1 C3 82.2(2) 2_566 2_566 yes C6 Cr1 C3 97.8(2) . 2_566 yes C1 Cr1 C3 69.3(2) 2_566 2_566 yes C1 Cr1 C3 110.7(2) . 2_566 yes C5 Cr1 C3 69.1(2) 2_566 2_566 yes C5 Cr1 C3 110.9(2) . 2_566 yes C4 Cr1 C3 38.3(2) 2_566 2_566 yes C4 Cr1 C3 141.7(2) . 2_566 yes C6 Cr1 C3 97.8(2) 2_566 . yes C6 Cr1 C3 82.2(2) . . yes C1 Cr1 C3 110.7(2) 2_566 . yes C1 Cr1 C3 69.3(2) . . yes C5 Cr1 C3 110.9(2) 2_566 . yes C5 Cr1 C3 69.1(2) . . yes C4 Cr1 C3 141.7(2) 2_566 . yes C4 Cr1 C3 38.3(2) . . yes C3 Cr1 C3 180.0 2_566 . yes C6 Cr1 C2 69.3(2) 2_566 2_566 yes C6 Cr1 C2 110.7(2) . 2_566 yes C1 Cr1 C2 38.2(2) 2_566 2_566 yes C1 Cr1 C2 141.8(2) . 2_566 yes C5 Cr1 C2 81.5(2) 2_566 2_566 yes C5 Cr1 C2 98.5(2) . 2_566 yes C4 Cr1 C2 68.9(2) 2_566 2_566 yes C4 Cr1 C2 111.1(2) . 2_566 yes C3 Cr1 C2 38.2(2) 2_566 2_566 yes C3 Cr1 C2 141.8(2) . 2_566 yes C6 Cr1 C2 110.7(2) 2_566 . yes C6 Cr1 C2 69.3(2) . . yes C1 Cr1 C2 141.8(2) 2_566 . yes C1 Cr1 C2 38.2(2) . . yes C5 Cr1 C2 98.5(2) 2_566 . yes C5 Cr1 C2 81.5(2) . . yes C4 Cr1 C2 111.1(2) 2_566 . yes C4 Cr1 C2 68.9(2) . . yes C3 Cr1 C2 141.8(2) 2_566 . yes C3 Cr1 C2 38.2(2) . . yes C2 Cr1 C2 180.0 2_566 . yes C6 C1 C2 119.7(4) . . yes C6 C1 Cr1 70.2(2) . . yes C2 C1 Cr1 71.3(2) . . yes C6 C1 H1 120.3(26) . . yes C2 C1 H1 119.4(26) . . yes Cr1 C1 H1 123.5(25) . . yes C1 C2 C3 120.2(4) . . yes C1 C2 Cr1 70.4(2) . . yes C3 C2 Cr1 70.8(2) . . yes C1 C2 H2 116.4(28) . . yes C3 C2 H2 123.3(28) . . yes Cr1 C2 H2 127.2(28) . . yes C4 C3 C2 119.6(4) . . yes C4 C3 Cr1 70.8(2) . . yes C2 C3 Cr1 71.0(2) . . yes C4 C3 H3 118.9(25) . . yes C2 C3 H3 121.3(25) . . yes Cr1 C3 H3 125.9(24) . . yes C5 C4 C3 120.1(4) . . yes C5 C4 Cr1 70.9(2) . . yes C3 C4 Cr1 70.9(2) . . yes C5 C4 H4 118.6(29) . . yes C3 C4 H4 121.3(29) . . yes Cr1 C4 H4 132.5(29) . . yes C6 C5 C4 120.1(4) . . yes C6 C5 Cr1 70.1(3) . . yes C4 C5 Cr1 71.0(2) . . yes C6 C5 H5 121.7(29) . . yes C4 C5 H5 118.0(29) . . yes Cr1 C5 H5 127.2(29) . . yes C5 C6 C1 120.3(4) . . yes C5 C6 Cr1 71.8(2) . . yes C1 C6 Cr1 71.3(2) . . yes C5 C6 H6 124.5(27) . . yes C1 C6 H6 114.9(27) . . yes Cr1 C6 H6 124.0(27) . . yes C9 Cr2 C9 180.0 2_565 . yes C9 Cr2 C10 141.6(2) 2_565 . yes C9 Cr2 C10 38.4(2) . . yes C9 Cr2 C10 38.4(2) 2_565 2_565 yes C9 Cr2 C10 141.6(2) . 2_565 yes C10 Cr2 C10 180.0 . 2_565 yes C9 Cr2 C12 98.6(2) 2_565 . yes C9 Cr2 C12 81.4(2) . . yes C10 Cr2 C12 68.7(2) . . yes C10 Cr2 C12 111.3(2) 2_565 . yes C9 Cr2 C12 81.4(2) 2_565 2_565 yes C9 Cr2 C12 98.6(2) . 2_565 yes C10 Cr2 C12 111.3(2) . 2_565 yes C10 Cr2 C12 68.7(2) 2_565 2_565 yes C12 Cr2 C12 180.0 . 2_565 yes C9 Cr2 C11 110.6(2) 2_565 . yes C9 Cr2 C11 69.4(2) . . yes C10 Cr2 C11 38.5(2) . . yes C10 Cr2 C11 141.5(2) 2_565 . yes C12 Cr2 C11 37.8(2) . . yes C12 Cr2 C11 142.2(2) 2_565 . yes C9 Cr2 C11 69.4(2) 2_565 2_565 yes C9 Cr2 C11 110.6(2) . 2_565 yes C10 Cr2 C11 141.5(2) . 2_565 yes C10 Cr2 C11 38.5(2) 2_565 2_565 yes C12 Cr2 C11 142.2(2) . 2_565 yes C12 Cr2 C11 37.8(2) 2_565 2_565 yes C11 Cr2 C11 180.0 . 2_565 yes C9 Cr2 C7 111.4(2) 2_565 . yes C9 Cr2 C7 68.6(2) . . yes C10 Cr2 C7 81.4(2) . . yes C10 Cr2 C7 98.6(2) 2_565 . yes C12 Cr2 C7 37.9(2) . . yes C12 Cr2 C7 142.1(2) 2_565 . yes C11 Cr2 C7 68.7(2) . . yes C11 Cr2 C7 111.3(2) 2_565 . yes C9 Cr2 C7 68.6(2) 2_565 2_565 yes C9 Cr2 C7 111.4(2) . 2_565 yes C10 Cr2 C7 98.6(2) . 2_565 yes C10 Cr2 C7 81.4(2) 2_565 2_565 yes C12 Cr2 C7 142.1(2) . 2_565 yes C12 Cr2 C7 37.9(2) 2_565 2_565 yes C11 Cr2 C7 111.3(2) . 2_565 yes C11 Cr2 C7 68.7(2) 2_565 2_565 yes C7 Cr2 C7 180.0 . 2_565 yes C9 Cr2 C8 141.8(2) 2_565 . yes C9 Cr2 C8 38.2(2) . . yes C10 Cr2 C8 69.2(2) . . yes C10 Cr2 C8 110.8(2) 2_565 . yes C12 Cr2 C8 68.7(2) . . yes C12 Cr2 C8 111.3(2) 2_565 . yes C11 Cr2 C8 82.0(2) . . yes C11 Cr2 C8 98.0(2) 2_565 . yes C7 Cr2 C8 37.9(2) . . yes C7 Cr2 C8 142.1(2) 2_565 . yes C9 Cr2 C8 38.2(2) 2_565 2_565 yes C9 Cr2 C8 141.8(2) . 2_565 yes C10 Cr2 C8 110.8(2) . 2_565 yes C10 Cr2 C8 69.2(2) 2_565 2_565 yes C12 Cr2 C8 111.3(2) . 2_565 yes C12 Cr2 C8 68.7(2) 2_565 2_565 yes C11 Cr2 C8 98.0(2) . 2_565 yes C11 Cr2 C8 82.0(2) 2_565 2_565 yes C7 Cr2 C8 142.1(2) . 2_565 yes C7 Cr2 C8 37.9(2) 2_565 2_565 yes C8 Cr2 C8 180.0 . 2_565 yes C8 C7 C12 120.8(4) . . yes C8 C7 Cr2 71.2(2) . . yes C12 C7 Cr2 71.2(2) . . yes C8 C7 H7 118.5(23) . . yes C12 C7 H7 120.5(23) . . yes Cr2 C7 H7 126.4(23) . . yes C7 C8 C9 119.4(4) . . yes C7 C8 Cr2 70.9(2) . . yes C9 C8 Cr2 70.7(3) . . yes C7 C8 H8 120.0(27) . . yes C9 C8 H8 120.3(27) . . yes Cr2 C8 H8 125.5(26) . . yes C8 C9 C10 119.9(4) . . yes C8 C9 Cr2 71.0(2) . . yes C10 C9 Cr2 70.7(2) . . yes C8 C9 H9 118.1(30) . . yes C10 C9 H9 121.7(30) . . yes Cr2 C9 H9 125.9(30) . . yes C11 C10 C9 120.2(4) . . yes C11 C10 Cr2 71.2(2) . . yes C9 C10 Cr2 70.9(2) . . yes C11 C10 H10 115.4(30) . . yes C9 C10 H10 124.0(30) . . yes Cr2 C10 H10 124.0(30) . . yes C12 C11 C10 119.0(4) . . yes C12 C11 Cr2 70.9(2) . . yes C10 C11 Cr2 70.3(2) . . yes C12 C11 H11 123.5(26) . . yes C10 C11 H11 117.2(26) . . yes Cr2 C11 H11 126.1(27) . . yes C11 C12 C7 120.6(4) . . yes C11 C12 Cr2 71.2(2) . . yes C7 C12 Cr2 70.9(2) . . yes C11 C12 H12 115.0(27) . . yes C7 C12 H12 124.2(27) . . yes Cr2 C12 H12 127.7(27) . . yes C18 C13 C14 119.7(3) . . yes C18 C13 C19 120.4(3) . . yes C14 C13 C19 119.6(3) . . yes C15 C14 C13 119.0(3) . . yes C15 C14 C20 119.4(3) . . yes C13 C14 C20 121.3(3) . . yes C16 C15 C14 120.4(4) . . yes C16 C15 H15 121.1(30) . . yes C14 C15 H15 118.6(30) . . yes C17 C16 C15 120.8(4) . . yes C17 C16 H16 120.5(29) . . yes C15 C16 H16 118.7(29) . . yes C16 C17 C18 119.9(4) . . yes C16 C17 H17 120.9(32) . . yes C18 C17 H17 119.1(32) . . yes C13 C18 C17 120.2(4) . . yes C13 C18 H18 120.0(25) . . yes C17 C18 H18 119.7(25) . . yes O2 C19 O1 124.9(3) . . yes O2 C19 C13 121.5(3) . . yes O1 C19 C13 113.5(3) . . yes O3 C20 O4 124.6(4) . . yes O3 C20 C14 122.5(3) . . yes O4 C20 C14 112.7(3) . . yes C19 O1 H01 112.4(29) . . yes C20 O4 H04 112.1(29) . . yes O5 C21 O6 120.4(4) . . yes O5 C21 C23 119.4(4) . . yes O6 C21 C23 120.1(3) . . yes O8 C22 O7 119.6(4) . . yes O8 C22 C24 119.9(4) . . yes O7 C22 C24 120.5(4) . . yes C28 C23 C24 118.5(4) . . yes C28 C23 C21 114.1(3) . . yes C24 C23 C21 127.4(3) . . yes C25 C24 C23 117.7(3) . . yes C25 C24 C22 114.2(3) . . yes C23 C24 C22 128.1(3) . . yes C26 C25 C24 122.6(4) . . yes C26 C25 H25 117.4(25) . . yes C24 C25 H25 119.9(25) . . yes C27 C26 C25 119.2(4) . . yes C27 C26 H26 121.5(29) . . yes C25 C26 H26 119.2(29) . . yes C26 C27 C28 120.2(4) . . yes C26 C27 H27 122.5(29) . . yes C28 C27 H27 117.3(30) . . yes C27 C28 C23 121.9(4) . . yes C27 C28 H28 122.3(29) . . yes C23 C28 H28 115.8(29) . . yes C21 O5 H01 111.8(13) . . yes C21 O6 H67 113.3(38) . . yes C22 O7 H67 113.1(32) . . yes _refine_diff_density_max 0.266 _refine_diff_density_min -0.354 _refine_diff_density_rms 0.056 data_coter _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H36 Co2 O10' _chemical_formula_weight 650.43 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' 'O' 'O' 0.0106 0.0060 '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 8.937(6) _cell_length_b 14.084(8) _cell_length_c 23.760(10) _cell_angle_alpha 99.27(4) _cell_angle_beta 100.71(5) _cell_angle_gamma 90.21(5) _cell_volume 2898(3) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1352 _exptl_absorpt_coefficient_mu 1.198 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71069 _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 10089 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9822 _reflns_number_gt 7019 _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^)+(0.1156P)^2^+8.0989P] 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 9822 _refine_ls_number_parameters 667 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_gt 0.0557 _refine_ls_wR_factor_ref 0.1755 _refine_ls_wR_factor_gt 0.1605 _refine_ls_goodness_of_fit_ref 0.864 _refine_ls_restrained_S_all 0.864 _refine_ls_shift/su_max 0.099 _refine_ls_shift/su_mean 0.008 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 0.0000 0.0000 0.5000 0.0358(2) Uani 1 2 d S . . C1 C -0.0332(9) -0.1016(3) 0.4268(2) 0.096(3) Uani 1 1 d G . . H1 H -0.0310 -0.1681 0.4247 0.115 Uiso 1 1 calc R . . C2 C 0.0931(5) -0.0392(5) 0.4283(2) 0.099(3) Uani 1 1 d G . . H2 H 0.1925 -0.0575 0.4274 0.118 Uiso 1 1 calc R . . C3 C 0.0408(7) 0.0563(4) 0.4314(2) 0.098(3) Uani 1 1 d G . . H3 H 0.1000 0.1114 0.4329 0.117 Uiso 1 1 calc R . . C4 C -0.1178(7) 0.0528(4) 0.4319(2) 0.094(3) Uani 1 1 d G . . H4 H -0.1807 0.1053 0.4337 0.112 Uiso 1 1 calc R . . C5 C -0.1635(5) -0.0448(5) 0.4290(2) 0.091(3) Uani 1 1 d G . . H5 H -0.2616 -0.0675 0.4286 0.109 Uiso 1 1 calc R . . Co2 Co -1.0000 -0.5000 0.5000 0.0360(2) Uani 1 2 d S . . C6 C -1.1654(5) -0.5378(6) 0.4284(2) 0.099(3) Uani 1 1 d G . . H6 H -1.2662 -0.5555 0.4276 0.119 Uiso 1 1 calc R . . C7 C -1.1076(7) -0.4427(4) 0.4313(2) 0.103(3) Uani 1 1 d G . . H7 H -1.1638 -0.3872 0.4328 0.124 Uiso 1 1 calc R . . C8 C -0.9488(7) -0.4472(4) 0.4316(2) 0.091(3) Uani 1 1 d G . . H8 H -0.8827 -0.3952 0.4333 0.109 Uiso 1 1 calc R . . C9 C -0.9085(5) -0.5450(5) 0.4288(2) 0.092(3) Uani 1 1 d G . . H9 H -0.8114 -0.5684 0.4283 0.110 Uiso 1 1 calc R . . C10 C -1.0424(9) -0.6010(3) 0.4268(2) 0.095(2) Uani 1 1 d G . . H10 H -1.0484 -0.6674 0.4249 0.114 Uiso 1 1 calc R . . Co3 Co -1.12825(6) 0.25385(4) 0.24321(3) 0.03584(17) Uani 1 1 d . . . C11 C -1.101(2) 0.3978(19) 0.2739(6) 0.065(7) Uani 0.50 1 d PG A 1 H11 H -1.0577 0.4251 0.3118 0.078 Uiso 0.50 1 calc PR A 1 C12 C -1.0203(9) 0.3699(13) 0.2280(10) 0.050(5) Uani 0.50 1 d PG A 1 H12 H -0.9155 0.3759 0.2305 0.060 Uiso 0.50 1 calc PR A 1 C13 C -1.128(2) 0.3314(10) 0.1775(6) 0.044(4) Uani 0.50 1 d PG A 1 H13 H -1.1062 0.3077 0.1412 0.053 Uiso 0.50 1 calc PR A 1 C14 C -1.2750(13) 0.3354(8) 0.1923(6) 0.041(4) Uani 0.50 1 d PG A 1 H14 H -1.3663 0.3149 0.1673 0.049 Uiso 0.50 1 calc PR A 1 C15 C -1.2580(16) 0.3764(15) 0.2519(6) 0.045(4) Uani 0.50 1 d PG A 1 H15 H -1.3363 0.3874 0.2728 0.054 Uiso 0.50 1 calc PR A 1 C11A C -1.141(3) 0.3965(17) 0.2719(6) 0.059(6) Uani 0.50 1 d PG A 2 H11A H -1.1461 0.4256 0.3094 0.071 Uiso 0.50 1 calc PR A 2 C12A C -1.0055(14) 0.3796(16) 0.2491(8) 0.062(6) Uani 0.50 1 d PG A 2 H12A H -0.9066 0.3957 0.2691 0.074 Uiso 0.50 1 calc PR A 2 C13A C -1.048(2) 0.3337(10) 0.1904(7) 0.049(4) Uani 0.50 1 d PG A 2 H13A H -0.9811 0.3145 0.1652 0.059 Uiso 0.50 1 calc PR A 2 C14A C -1.209(2) 0.3223(9) 0.1769(6) 0.058(5) Uani 0.50 1 d PG A 2 H14A H -1.2665 0.2943 0.1413 0.070 Uiso 0.50 1 calc PR A 2 C15A C -1.2664(13) 0.3611(14) 0.2273(11) 0.059(6) Uani 0.50 1 d PG A 2 H15A H -1.3686 0.3630 0.2305 0.071 Uiso 0.50 1 calc PR A 2 C16 C -1.1599(5) 0.1788(3) 0.30613(15) 0.0681(17) Uani 1 1 d G A . H16 H -1.1956 0.2026 0.3398 0.082 Uiso 1 1 calc R . . C17 C -1.2507(3) 0.1381(3) 0.25191(19) 0.0611(15) Uani 1 1 d G A . H17 H -1.3564 0.1306 0.2439 0.073 Uiso 1 1 calc R . . C18 C -1.1519(4) 0.1109(3) 0.21213(14) 0.0572(14) Uani 1 1 d G A . H18 H -1.1814 0.0825 0.1735 0.069 Uiso 1 1 calc R . . C19 C -1.0000(4) 0.1348(3) 0.24177(18) 0.0613(15) Uani 1 1 d G A . H19 H -0.9126 0.1247 0.2259 0.074 Uiso 1 1 calc R . . C20 C -1.0049(4) 0.1767(3) 0.29987(16) 0.0660(17) Uani 1 1 d G A . H20 H -0.9214 0.1989 0.3287 0.079 Uiso 1 1 calc R . . Co4 Co -1.12848(6) -0.24614(4) 0.24321(3) 0.03571(17) Uani 1 1 d . . . C21 C -1.1953(5) -0.3231(3) 0.29978(16) 0.0667(17) Uani 1 1 d G . . H21 H -1.2501 -0.3007 0.3286 0.080 Uiso 1 1 calc R . . C22 C -1.0342(5) -0.3212(3) 0.30607(15) 0.0687(17) Uani 1 1 d G . . H22 H -0.9648 -0.2975 0.3398 0.082 Uiso 1 1 calc R . . C23 C -0.9975(3) -0.3620(3) 0.25186(19) 0.0599(14) Uani 1 1 d G . . H23 H -0.8999 -0.3697 0.2438 0.072 Uiso 1 1 calc R . . C24 C -1.1359(5) -0.3890(3) 0.21207(14) 0.0555(13) Uani 1 1 d G . . H24 H -1.1450 -0.4175 0.1734 0.067 Uiso 1 1 calc R . . C25 C -1.2583(3) -0.3650(3) 0.24168(18) 0.0626(15) Uani 1 1 d G . . H25 H -1.3614 -0.3749 0.2258 0.075 Uiso 1 1 calc R . . C26 C -1.1083(6) -0.1013(3) 0.27460(19) 0.0728(18) Uani 1 1 d G . . H26 H -1.0924 -0.0720 0.3133 0.087 Uiso 1 1 calc R . . C27 C -1.2520(4) -0.1251(3) 0.2376(3) 0.078(2) Uani 1 1 d G . . H27 H -1.3468 -0.1142 0.2479 0.094 Uiso 1 1 calc R . . C28 C -1.2257(8) -0.1686(3) 0.1823(2) 0.121(4) Uani 1 1 d G . . H28 H -1.3002 -0.1912 0.1499 0.145 Uiso 1 1 calc R . . C29 C -1.0658(9) -0.1717(4) 0.1851(3) 0.129(5) Uani 1 1 d G . . H29 H -1.0171 -0.1966 0.1548 0.154 Uiso 1 1 calc R . . C30 C -0.9932(4) -0.1301(4) 0.2421(3) 0.093(3) Uani 1 1 d G . . H30 H -0.8887 -0.1229 0.2558 0.112 Uiso 1 1 calc R . . Co5 Co 1.0000 0.0000 0.0000 0.0365(2) Uani 1 2 d S . . C31 C 0.8654(7) -0.0708(3) 0.0411(2) 0.088(2) Uani 1 1 d G . . H31 H 0.8223 -0.1327 0.0292 0.106 Uiso 1 1 calc R . . C32 C 0.7986(5) 0.0152(5) 0.0261(2) 0.086(2) Uani 1 1 d G . . H32 H 0.7040 0.0196 0.0027 0.103 Uiso 1 1 calc R . . C33 C 0.9014(8) 0.0934(3) 0.0532(3) 0.104(3) Uani 1 1 d G . . H33 H 0.8861 0.1579 0.0507 0.125 Uiso 1 1 calc R . . C34 C 1.0319(6) 0.0557(5) 0.0850(2) 0.109(3) Uani 1 1 d G . . H34 H 1.1170 0.0912 0.1068 0.131 Uiso 1 1 calc R . . C35 C 1.0096(6) -0.0458(5) 0.0775(2) 0.091(2) Uani 1 1 d G . . H35 H 1.0776 -0.0884 0.0935 0.110 Uiso 1 1 calc R . . Co6 Co 0.5000 0.5000 0.0000 0.0363(2) Uani 1 2 d S . . C36 C 0.5673(6) 0.4549(5) 0.0775(2) 0.098(3) Uani 1 1 d G . . H36 H 0.5148 0.4123 0.0937 0.117 Uiso 1 1 calc R . . C37 C 0.6759(6) 0.4298(3) 0.0415(2) 0.087(2) Uani 1 1 d G . . H37 H 0.7072 0.3680 0.0298 0.104 Uiso 1 1 calc R . . C38 C 0.7285(5) 0.5157(5) 0.0262(2) 0.086(2) Uani 1 1 d G . . H38 H 0.8002 0.5201 0.0029 0.103 Uiso 1 1 calc R . . C39 C 0.6524(7) 0.5939(3) 0.0529(3) 0.106(3) Uani 1 1 d G . . H39 H 0.6655 0.6584 0.0501 0.127 Uiso 1 1 calc R . . C40 C 0.5527(6) 0.5562(5) 0.0846(2) 0.109(4) Uani 1 1 d G . . H40 H 0.4891 0.5918 0.1062 0.131 Uiso 1 1 calc R . . C51 C 0.3984(3) 0.45651(14) 0.30997(8) 0.0289(8) Uani 1 1 d G . . C52 C 0.4015(3) 0.36083(16) 0.31789(8) 0.0312(9) Uani 1 1 d G . . H52 H 0.4184 0.3458 0.3552 0.037 Uiso 1 1 calc R . . C53 C 0.3791(3) 0.28763(12) 0.27003(10) 0.0319(9) Uani 1 1 d G . . H53 H 0.3812 0.2236 0.2753 0.038 Uiso 1 1 calc R . . C54 C 0.3537(3) 0.31011(14) 0.21425(9) 0.0291(9) Uani 1 1 d G . . C55 C 0.3507(3) 0.40579(16) 0.20633(8) 0.0300(8) Uani 1 1 d G . . H55 H 0.3337 0.4208 0.1690 0.036 Uiso 1 1 calc R . . C56 C 0.3730(3) 0.47899(12) 0.25419(10) 0.0297(8) Uani 1 1 d G . . H56 H 0.3710 0.5430 0.2489 0.036 Uiso 1 1 calc R . . C57 C 0.4272(5) 0.5361(3) 0.36221(19) 0.0353(9) Uani 1 1 d . . . O1 O 0.4534(4) 0.5143(2) 0.41161(14) 0.0468(8) Uani 1 1 d . . . O2 O 0.4219(5) 0.6208(2) 0.35180(16) 0.0664(12) Uani 1 1 d . . . C58 C 0.3380(5) 0.2302(3) 0.1621(2) 0.0366(10) Uani 1 1 d . . . O3 O 0.3466(5) 0.1466(2) 0.17165(15) 0.0550(9) Uani 1 1 d . . . O4 O 0.3192(5) 0.2553(3) 0.11255(15) 0.0565(9) Uani 1 1 d . . . C59 C 0.3606(3) 0.81007(14) 0.21423(9) 0.0291(8) Uani 1 1 d G . . C60 C 0.3910(3) 0.78761(12) 0.27000(10) 0.0322(9) Uani 1 1 d G . . H60 H 0.3944 0.7236 0.2753 0.039 Uiso 1 1 calc R . . C61 C 0.4165(3) 0.86082(16) 0.31786(8) 0.0309(9) Uani 1 1 d G . . H61 H 0.4369 0.8458 0.3552 0.037 Uiso 1 1 calc R . . C62 C 0.4116(3) 0.95649(14) 0.30993(8) 0.0285(8) Uani 1 1 d G . . C63 C 0.3811(3) 0.97895(12) 0.25416(10) 0.0296(8) Uani 1 1 d G . . H63 H 0.3778 1.0430 0.2489 0.035 Uiso 1 1 calc R . . C64 C 0.3556(3) 0.90575(16) 0.20630(8) 0.0304(9) Uani 1 1 d G . . H64 H 0.3352 0.9208 0.1690 0.037 Uiso 1 1 calc R . . C65 C 0.3246(5) 0.7308(3) 0.1622(2) 0.0369(10) Uani 1 1 d . . . O5 O 0.3253(4) 0.6466(2) 0.17179(15) 0.0549(9) Uani 1 1 d . . . O6 O 0.2937(5) 0.7551(2) 0.11273(14) 0.0566(10) Uani 1 1 d . . . C66 C 0.4352(5) 1.0360(3) 0.3621(2) 0.0358(10) Uani 1 1 d . . . O7 O 0.4299(5) 1.1209(2) 0.35197(16) 0.0661(11) Uani 1 1 d . . . O8 O 0.4583(4) 1.0143(2) 0.41150(14) 0.0469(8) Uani 1 1 d . . . O9 O 0.5130(4) 1.1287(2) 0.51990(15) 0.0535(9) Uani 1 1 d . . . O10 O 0.4932(4) 0.3712(2) 0.48024(15) 0.0536(9) Uani 1 1 d . . . O11 O 0.2468(4) 0.7392(3) 0.42073(18) 0.0607(10) Uani 1 1 d . . . O12 O 0.2539(4) 0.2363(3) 0.42199(18) 0.0588(10) Uani 1 1 d . . . O13 O 0.6688(4) 0.7360(3) 0.42187(18) 0.0601(10) Uani 1 1 d . . . O14 O 0.6743(4) 0.2388(3) 0.41998(19) 0.0617(10) Uani 1 1 d . . . O15 O 0.5049(5) 0.8396(3) 0.06543(17) 0.0631(10) Uani 1 1 d . . . O16 O 0.5480(5) 0.1964(3) 0.05372(19) 0.0731(12) Uani 1 1 d . . . O17 O 0.5318(5) 0.0354(3) 0.1073(2) 0.0750(12) Uani 1 1 d . . . O18 O 0.0596(5) 0.3396(3) 0.06517(17) 0.0649(10) Uani 1 1 d . . . O19 O 0.0765(5) 0.5354(3) 0.1075(2) 0.0747(12) Uani 1 1 d . . . O20 O 0.0073(5) 0.6962(3) 0.05365(18) 0.0720(11) Uani 1 1 d . . . H90 H 0.5265 1.0826 0.5397 0.090 Uiso 1 1 d . . . H91 H 0.4905 1.1049 0.4829 0.050 Uiso 1 1 d . . . H100 H 0.4844 0.4176 0.4595 0.090 Uiso 1 1 d . . . H101 H 0.5063 0.3950 0.5166 0.090 Uiso 1 1 d . . . H110 H 0.3145 0.7005 0.4027 0.090 Uiso 1 1 d . . . H120 H 0.3237 0.1970 0.4000 0.050 Uiso 1 1 d . . . H130 H 0.6196 0.7666 0.4435 0.090 Uiso 1 1 d . . . H131 H 0.5771 0.7027 0.3994 0.090 Uiso 1 1 d . . . H140 H 0.6286 0.2719 0.4450 0.090 Uiso 1 1 d . . . H141 H 0.5858 0.2033 0.4001 0.090 Uiso 1 1 d . . . H180 H 0.1429 0.3199 0.0892 0.090 Uiso 1 1 d . . . H190 H 0.4435 0.2156 0.0688 0.090 Uiso 1 1 d . . . H200 H 0.4573 0.0651 0.1290 0.090 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 0.0328(4) 0.0278(4) 0.0502(5) 0.0154(4) 0.0088(4) 0.0017(3) C1 0.156(8) 0.068(5) 0.059(5) 0.007(4) 0.008(5) 0.011(5) C2 0.073(5) 0.174(9) 0.055(4) 0.024(5) 0.023(3) 0.046(5) C3 0.149(7) 0.098(6) 0.046(4) 0.028(4) 0.006(4) -0.077(5) C4 0.137(7) 0.099(6) 0.045(4) 0.023(4) 0.008(4) 0.079(5) C5 0.071(4) 0.140(8) 0.057(4) 0.025(4) -0.008(3) -0.044(5) Co2 0.0336(4) 0.0279(4) 0.0502(5) 0.0151(4) 0.0100(4) 0.0009(3) C6 0.059(4) 0.179(10) 0.056(4) 0.027(5) -0.004(3) -0.033(5) C7 0.161(8) 0.101(6) 0.051(4) 0.028(4) 0.015(5) 0.092(6) C8 0.131(7) 0.097(6) 0.046(4) 0.022(4) 0.011(4) -0.066(5) C9 0.084(5) 0.145(8) 0.054(4) 0.022(4) 0.027(3) 0.053(5) C10 0.155(8) 0.067(4) 0.057(4) 0.002(3) 0.016(5) -0.019(5) Co3 0.0362(3) 0.0349(3) 0.0371(4) 0.0081(3) 0.0068(2) -0.0023(2) C11 0.065(11) 0.038(10) 0.084(16) 0.001(9) 0.003(9) 0.000(7) C12 0.021(5) 0.032(8) 0.100(17) 0.022(10) 0.013(7) -0.005(5) C13 0.043(11) 0.055(8) 0.046(8) 0.022(6) 0.026(8) 0.013(9) C14 0.028(8) 0.048(8) 0.050(10) 0.018(7) 0.006(5) 0.008(6) C15 0.057(9) 0.048(7) 0.032(8) 0.009(7) 0.012(6) 0.015(6) C11A 0.093(16) 0.043(10) 0.047(11) 0.012(8) 0.023(8) 0.020(10) C12A 0.075(12) 0.044(9) 0.053(10) 0.002(7) -0.013(8) -0.021(8) C13A 0.056(11) 0.040(7) 0.059(10) 0.019(6) 0.022(8) 0.001(8) C14A 0.046(13) 0.059(8) 0.063(11) 0.027(8) -0.021(9) -0.008(11) C15A 0.035(7) 0.058(13) 0.10(2) 0.039(15) 0.022(9) 0.009(6) C16 0.114(5) 0.049(3) 0.055(4) 0.022(3) 0.040(4) 0.007(3) C17 0.062(3) 0.038(3) 0.086(4) 0.017(3) 0.018(3) -0.011(2) C18 0.072(4) 0.039(3) 0.057(3) 0.002(2) 0.009(3) -0.001(2) C19 0.064(3) 0.050(3) 0.078(4) 0.019(3) 0.025(3) 0.018(3) C20 0.080(4) 0.049(3) 0.062(4) 0.023(3) -0.018(3) 0.001(3) Co4 0.0359(3) 0.0350(3) 0.0369(4) 0.0080(3) 0.0068(2) 0.0021(2) C21 0.102(5) 0.053(3) 0.059(4) 0.023(3) 0.039(3) 0.006(3) C22 0.094(5) 0.049(3) 0.058(4) 0.026(3) -0.015(3) 0.001(3) C23 0.062(3) 0.039(3) 0.082(4) 0.018(3) 0.015(3) 0.016(2) C24 0.074(4) 0.037(3) 0.053(3) -0.001(2) 0.012(3) -0.004(2) C25 0.061(3) 0.048(3) 0.079(4) 0.017(3) 0.007(3) -0.017(3) C26 0.115(6) 0.036(3) 0.064(4) 0.011(3) 0.007(4) -0.011(3) C27 0.048(3) 0.042(3) 0.154(7) 0.037(4) 0.027(4) 0.010(2) C28 0.184(9) 0.045(4) 0.097(6) 0.027(4) -0.084(6) -0.008(5) C29 0.259(13) 0.073(5) 0.107(7) 0.062(5) 0.128(9) 0.070(7) C30 0.057(4) 0.069(4) 0.180(9) 0.069(5) 0.047(5) 0.010(3) Co5 0.0431(5) 0.0311(4) 0.0353(5) 0.0026(4) 0.0096(4) -0.0017(3) C31 0.094(5) 0.092(5) 0.094(6) 0.020(4) 0.052(5) -0.021(4) C32 0.056(4) 0.141(7) 0.067(5) 0.008(5) 0.034(3) 0.016(4) C33 0.171(9) 0.056(4) 0.105(7) -0.003(4) 0.092(7) 0.028(5) C34 0.101(6) 0.168(10) 0.046(4) -0.037(5) 0.032(4) -0.054(6) C35 0.111(6) 0.118(7) 0.061(5) 0.042(5) 0.032(4) 0.011(5) Co6 0.0410(5) 0.0306(4) 0.0348(5) 0.0025(4) 0.0030(4) -0.0011(3) C36 0.090(5) 0.149(9) 0.054(4) 0.043(5) -0.008(4) 0.003(5) C37 0.069(4) 0.089(5) 0.089(5) 0.018(4) -0.021(4) 0.030(4) C38 0.043(3) 0.135(7) 0.073(5) 0.016(5) -0.009(3) -0.012(4) C39 0.114(7) 0.057(4) 0.115(7) 0.001(4) -0.051(5) -0.031(4) C40 0.087(5) 0.159(9) 0.050(5) -0.044(5) -0.017(4) 0.037(6) C51 0.033(2) 0.0221(19) 0.031(2) 0.0031(16) 0.0050(16) -0.0013(15) C52 0.046(2) 0.0231(19) 0.025(2) 0.0069(16) 0.0072(17) 0.0018(16) C53 0.042(2) 0.0186(19) 0.036(3) 0.0067(17) 0.0087(18) 0.0005(16) C54 0.0293(19) 0.0238(19) 0.035(2) 0.0052(17) 0.0070(16) 0.0020(15) C55 0.034(2) 0.027(2) 0.030(2) 0.0081(17) 0.0067(16) 0.0018(16) C56 0.033(2) 0.0215(19) 0.036(2) 0.0094(16) 0.0065(16) 0.0005(15) C57 0.048(2) 0.023(2) 0.035(3) 0.0059(17) 0.0074(19) -0.0036(17) O1 0.078(2) 0.0288(16) 0.0323(19) 0.0044(14) 0.0065(15) -0.0013(15) O2 0.136(4) 0.0179(16) 0.042(2) 0.0025(14) 0.010(2) -0.0005(18) C58 0.045(2) 0.028(2) 0.036(3) 0.0014(18) 0.0084(19) 0.0035(17) O3 0.098(3) 0.0249(17) 0.041(2) -0.0002(14) 0.0159(18) -0.0001(16) O4 0.089(3) 0.045(2) 0.034(2) 0.0050(15) 0.0099(17) 0.0232(18) C59 0.032(2) 0.025(2) 0.029(2) 0.0034(16) 0.0048(16) -0.0018(15) C60 0.038(2) 0.0171(19) 0.040(3) 0.0050(17) 0.0051(18) -0.0013(15) C61 0.044(2) 0.0225(19) 0.026(2) 0.0068(16) 0.0037(17) -0.0007(16) C62 0.0298(19) 0.0227(19) 0.032(2) 0.0039(16) 0.0044(16) -0.0006(15) C63 0.035(2) 0.0214(19) 0.033(2) 0.0082(16) 0.0060(16) -0.0016(15) C64 0.034(2) 0.026(2) 0.032(2) 0.0094(17) 0.0033(16) -0.0037(15) C65 0.042(2) 0.030(2) 0.036(3) 0.0020(18) 0.0058(18) -0.0043(17) O5 0.090(3) 0.0252(16) 0.042(2) 0.0008(14) -0.0027(17) -0.0064(16) O6 0.091(3) 0.044(2) 0.030(2) 0.0054(15) 0.0014(17) -0.0241(18) C66 0.048(2) 0.021(2) 0.038(3) 0.0041(17) 0.0055(19) 0.0010(17) O7 0.133(4) 0.0181(16) 0.042(2) 0.0018(14) 0.008(2) -0.0019(18) O8 0.079(2) 0.0291(16) 0.0312(19) 0.0060(14) 0.0050(15) -0.0013(15) O9 0.091(3) 0.0263(16) 0.039(2) -0.0003(14) 0.0072(17) -0.0035(16) O10 0.089(3) 0.0273(16) 0.041(2) 0.0003(14) 0.0069(17) -0.0027(16) O11 0.057(2) 0.041(2) 0.079(3) 0.0028(18) 0.0071(19) -0.0031(16) O12 0.059(2) 0.042(2) 0.074(3) 0.0057(18) 0.0085(19) -0.0034(16) O13 0.065(2) 0.043(2) 0.075(3) 0.0057(18) 0.025(2) 0.0057(17) O14 0.064(2) 0.041(2) 0.080(3) -0.0005(19) 0.022(2) 0.0004(17) O15 0.086(3) 0.052(2) 0.052(2) 0.0012(18) 0.021(2) -0.0080(19) O16 0.092(3) 0.072(3) 0.062(3) 0.016(2) 0.028(2) 0.011(2) O17 0.105(3) 0.050(2) 0.079(3) 0.007(2) 0.044(3) 0.009(2) O18 0.075(3) 0.056(2) 0.054(2) 0.0039(18) -0.0072(19) 0.0039(19) O19 0.088(3) 0.047(2) 0.077(3) 0.009(2) -0.014(2) -0.008(2) O20 0.084(3) 0.069(3) 0.057(3) 0.012(2) -0.003(2) -0.007(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 C4 2.011(4) . YES Co1 C4 2.011(4) 2_556 ? Co1 C3 2.013(4) 2_556 ? Co1 C3 2.013(4) . YES Co1 C5 2.029(5) 2_556 ? Co1 C5 2.029(5) . YES Co1 C2 2.032(5) 2_556 ? Co1 C2 2.032(5) . YES Co1 C1 2.041(5) . YES Co1 C1 2.041(5) 2_556 ? C1 C5 1.4200 . YES C1 C2 1.4200 . ? C1 H1 0.9300 . YES C2 C3 1.4200 . ? C2 H2 0.9300 . ? C3 C4 1.4200 . ? C3 H3 0.9300 . ? C4 C5 1.4200 . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? Co2 C8 2.017(4) 2_346 ? Co2 C8 2.017(4) . YES Co2 C9 2.026(5) . YES Co2 C9 2.026(5) 2_346 ? Co2 C7 2.021(5) 2_346 ? Co2 C7 2.021(5) . YES Co2 C10 2.036(5) . YES Co2 C10 2.036(5) 2_346 ? Co2 C6 2.032(5) . YES Co2 C6 2.032(5) 2_346 ? C6 C7 1.4200 . ? C6 C10 1.4200 . ? C6 H6 0.9300 . ? C7 C8 1.4200 . ? C7 H7 0.9300 . ? C8 C9 1.4200 . ? C8 H8 0.9300 . ? C9 C10 1.4200 . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? Co3 C14A 2.001(11) . YES Co3 C15A 1.993(15) . YES Co3 C12 2.011(16) . YES Co3 C17 2.019(4) . YES Co3 C13 2.045(11) . YES Co3 C18 2.025(4) . YES Co3 C13A 2.037(11) . YES Co3 C16 2.024(4) . YES Co3 C19 2.034(4) . YES Co3 C20 2.034(4) . YES Co3 C11A 2.02(2) . YES Co3 C11 2.04(2) . YES C11 C15 1.4200 . YES C11 C12 1.4200 . YES C11 H11 0.9300 . ? C12 C13 1.4200 . ? C12 H12 0.9300 . ? C13 C14 1.4200 . ? C13 H13 0.9300 . ? C14 C15 1.4200 . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C11A C12A 1.4200 . ? C11A C15A 1.4200 . ? C11A H11A 0.9300 . ? C12A C13A 1.4200 . ? C12A H12A 0.9300 . ? C13A C14A 1.4200 . ? C13A H13A 0.9300 . ? C14A C15A 1.4200 . ? C14A H14A 0.9300 . ? C15A H15A 0.9300 . ? C16 C17 1.4200 . ? C16 C20 1.4200 . ? C16 H16 0.9300 . ? C17 C18 1.4200 . ? C17 H17 0.9300 . ? C18 C19 1.4200 . ? C18 H18 0.9300 . ? C19 C20 1.4200 . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? Co4 C28 2.023(4) . YES Co4 C29 2.018(4) . YES Co4 C24 2.026(4) . YES Co4 C25 2.025(4) . YES Co4 C23 2.027(4) . YES Co4 C21 2.025(4) . YES Co4 C22 2.027(4) . YES Co4 C27 2.043(4) . YES Co4 C30 2.036(4) . YES Co4 C26 2.051(4) . YES C21 C22 1.4200 . ? C21 C25 1.4200 . ? C21 H21 0.9300 . ? C22 C23 1.4200 . ? C22 H22 0.9300 . ? C23 C24 1.4200 . ? C23 H23 0.9300 . ? C24 C25 1.4200 . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.4200 . ? C26 C30 1.4200 . ? C26 H26 0.9300 . ? C27 C28 1.4200 . ? C27 H27 0.9300 . ? C28 C29 1.4200 . ? C28 H28 0.9300 . ? C29 C30 1.4200 . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? Co5 C33 1.998(4) . YES Co5 C33 1.998(4) 2_755 ? Co5 C32 2.012(4) 2_755 ? Co5 C32 2.012(4) . YES Co5 C34 2.011(4) 2_755 ? Co5 C34 2.012(4) . YES Co5 C31 2.034(4) . YES Co5 C31 2.034(4) 2_755 ? Co5 C35 2.033(5) . YES Co5 C35 2.033(5) 2_755 ? C31 C35 1.4200 . ? C31 C32 1.4200 . ? C31 H31 0.9300 . ? C32 C33 1.4200 . ? C32 H32 0.9300 . ? C33 C34 1.4200 . ? C33 H33 0.9300 . ? C34 C35 1.4200 . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? Co6 C39 1.999(5) 2_665 ? Co6 C39 1.999(5) . YES Co6 C40 2.005(4) . YES Co6 C40 2.005(4) 2_665 ? Co6 C38 2.022(4) 2_665 ? Co6 C38 2.022(4) . YES Co6 C36 2.032(5) . YES Co6 C36 2.032(5) 2_665 ? Co6 C37 2.042(4) . YES Co6 C37 2.042(4) 2_665 ? C36 C40 1.4200 . ? C36 C37 1.4200 . ? C36 H36 0.9300 . ? C37 C38 1.4200 . ? C37 H37 0.9300 . ? C38 C39 1.4200 . ? C38 H38 0.9300 . ? C39 C40 1.4200 . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C51 C57 1.515(5) . YES C52 C53 1.3900 . YES C52 H52 0.9300 . YES C53 C54 1.3900 . YES C53 H53 0.9300 . YES C54 C55 1.3900 . YES C54 C58 1.519(5) . YES C55 C56 1.3900 . YES C55 H55 0.9300 . YES C56 H56 0.9300 . YES C57 O2 1.256(5) . YES C57 O1 1.242(5) . YES C58 O3 1.235(5) . YES C58 O4 1.265(6) . YES C59 C60 1.3900 . YES C59 C64 1.3900 . YES C59 C65 1.510(5) . YES C60 C61 1.3900 . YES C60 H60 0.9300 . YES C61 C62 1.3900 . YES C61 H61 0.9300 . YES C62 C63 1.3900 . YES C62 C66 1.513(5) . YES C63 C64 1.3900 . YES C63 H63 0.9300 . YES C64 H64 0.9300 . YES C65 O5 1.243(5) . YES C65 O6 1.260(6) . YES C66 O7 1.256(5) . YES C66 O8 1.241(5) . YES O9 H90 0.8573 . YES O9 H91 0.8743 . YES O10 H100 0.8751 . YES O10 H101 0.8610 . YES O11 H110 0.9323 . YES O12 H120 0.9999 . YES O13 H130 0.8105 . YES O13 H131 0.9651 . YES O14 H140 0.8605 . YES O14 H141 0.9384 . YES O16 H190 1.0809 . YES O17 H200 0.9721 . YES O18 H180 0.9228 . YES 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 C4 Co1 C4 180.0(6) . 2_556 YES C4 Co1 C3 138.7(4) . 2_556 YES C4 Co1 C3 41.33(9) 2_556 2_556 YES C4 Co1 C3 41.33(9) . . YES C4 Co1 C3 138.7(4) 2_556 . YES C3 Co1 C3 180.0(6) 2_556 . YES C4 Co1 C5 138.8(5) . 2_556 YES C4 Co1 C5 41.16(9) 2_556 2_556 YES C3 Co1 C5 69.30(11) 2_556 2_556 YES C3 Co1 C5 110.7(4) . 2_556 YES C4 Co1 C5 41.16(9) . . YES C4 Co1 C5 138.8(5) 2_556 . YES C3 Co1 C5 110.7(4) 2_556 . YES C3 Co1 C5 69.30(11) . . YES C5 Co1 C5 180.0(5) 2_556 . YES C4 Co1 C2 110.7(4) . 2_556 YES C4 Co1 C2 69.27(11) 2_556 2_556 YES C3 Co1 C2 41.11(9) 2_556 2_556 YES C3 Co1 C2 138.9(5) . 2_556 YES C5 Co1 C2 68.93(12) 2_556 2_556 YES C5 Co1 C2 111.1(4) . 2_556 YES C4 Co1 C2 69.27(11) . . YES C4 Co1 C2 110.7(4) 2_556 . YES C3 Co1 C2 138.9(5) 2_556 . YES C3 Co1 C2 41.11(9) . . YES C5 Co1 C2 111.1(4) 2_556 . YES C5 Co1 C2 68.93(12) . . YES C2 Co1 C2 180.0(6) 2_556 . YES C4 Co1 C1 69.08(11) . . YES C4 Co1 C1 110.9(4) 2_556 . YES C3 Co1 C1 111.0(4) 2_556 . YES C3 Co1 C1 69.04(11) . . YES C5 Co1 C1 139.2(5) 2_556 . YES C5 Co1 C1 40.84(9) . . YES C2 Co1 C1 139.2(5) 2_556 . YES C2 Co1 C1 40.81(9) . . YES C4 Co1 C1 110.92(11) . 2_556 YES C4 Co1 C1 69.1(4) 2_556 2_556 YES C3 Co1 C1 69.0(4) 2_556 2_556 YES C3 Co1 C1 110.96(11) . 2_556 YES C5 Co1 C1 40.8(5) 2_556 2_556 YES C5 Co1 C1 139.16(9) . 2_556 YES C2 Co1 C1 40.8(5) 2_556 2_556 YES C2 Co1 C1 139.19(9) . 2_556 YES C1 Co1 C1 180.0(2) . 2_556 YES C5 C1 C2 108.0 . . YES C5 C1 Co1 69.10(18) . . YES C2 C1 Co1 69.23(18) . . YES C5 C1 H1 126.0 . . YES C2 C1 H1 126.0 . . YES Co1 C1 H1 127.2 . . YES C3 C2 C1 108.0 . . YES C3 C2 Co1 68.73(18) . . YES C1 C2 Co1 69.97(18) . . YES C3 C2 H2 126.0 . . YES C1 C2 H2 126.0 . . YES Co1 C2 H2 126.9 . . YES C2 C3 C4 108.0 . . YES C2 C3 Co1 70.16(19) . . YES C4 C3 Co1 69.26(18) . . YES C2 C3 H3 126.0 . . YES C4 C3 H3 126.0 . . YES Co1 C3 H3 126.1 . . YES C5 C4 C3 108.0 . . YES C5 C4 Co1 70.09(19) . . YES C3 C4 Co1 69.41(18) . . YES C5 C4 H4 126.0 . . YES C3 C4 H4 126.0 . . YES Co1 C4 H4 126.1 . . YES C4 C5 C1 108.0 . . YES C4 C5 Co1 68.75(18) . . YES C1 C5 Co1 70.07(19) . . YES C4 C5 H5 126.0 . . YES C1 C5 H5 126.0 . . YES Co1 C5 H5 126.8 . . YES C8 Co2 C8 180.0(6) 2_346 . YES C8 Co2 C9 138.9(5) 2_346 . YES C8 Co2 C9 41.12(9) . . YES C8 Co2 C9 41.12(9) 2_346 2_346 YES C8 Co2 C9 138.9(5) . 2_346 YES C9 Co2 C9 180.0(5) . 2_346 YES C8 Co2 C7 41.18(9) 2_346 2_346 YES C8 Co2 C7 138.8(4) . 2_346 YES C9 Co2 C7 110.8(4) . 2_346 YES C9 Co2 C7 69.18(11) 2_346 2_346 YES C8 Co2 C7 138.8(4) 2_346 . YES C8 Co2 C7 41.17(9) . . YES C9 Co2 C7 69.18(11) . . YES C9 Co2 C7 110.8(4) 2_346 . YES C7 Co2 C7 180.0(6) 2_346 . YES C8 Co2 C10 110.9(4) 2_346 . YES C8 Co2 C10 69.07(11) . . YES C9 Co2 C10 40.92(9) . . YES C9 Co2 C10 139.1(5) 2_346 . YES C7 Co2 C10 111.0(4) 2_346 . YES C7 Co2 C10 68.99(11) . . YES C8 Co2 C10 69.07(11) 2_346 2_346 YES C8 Co2 C10 110.9(4) . 2_346 YES C9 Co2 C10 139.1(5) . 2_346 YES C9 Co2 C10 40.92(9) 2_346 2_346 YES C7 Co2 C10 68.99(11) 2_346 2_346 YES C7 Co2 C10 111.0(4) . 2_346 YES C10 Co2 C10 180.0(6) . 2_346 YES C8 Co2 C6 110.9(4) 2_346 . YES C8 Co2 C6 69.13(11) . . YES C9 Co2 C6 68.96(12) . . YES C9 Co2 C6 111.0(4) 2_346 . YES C7 Co2 C6 139.0(5) 2_346 . YES C7 Co2 C6 41.01(9) . . YES C10 Co2 C6 40.86(9) . . YES C10 Co2 C6 139.1(5) 2_346 . YES C8 Co2 C6 69.1(4) 2_346 2_346 YES C8 Co2 C6 110.87(11) . 2_346 YES C9 Co2 C6 111.04(12) . 2_346 YES C9 Co2 C6 69.0(4) 2_346 2_346 YES C7 Co2 C6 41.0(5) 2_346 2_346 YES C7 Co2 C6 138.99(9) . 2_346 YES C10 Co2 C6 139.14(9) . 2_346 YES C10 Co2 C6 40.9(5) 2_346 2_346 YES C6 Co2 C6 180.0 . 2_346 YES C7 C6 C10 108.0 . . YES C7 C6 Co2 69.07(18) . . YES C10 C6 Co2 69.69(18) . . YES C7 C6 H6 126.0 . . YES C10 C6 H6 126.0 . . YES Co2 C6 H6 126.8 . . YES C6 C7 C8 108.0 . . YES C6 C7 Co2 69.92(19) . . YES C8 C7 Co2 69.27(18) . . YES C6 C7 H7 126.0 . . YES C8 C7 H7 126.0 . . YES Co2 C7 H7 126.4 . . YES C7 C8 C9 108.0 . . YES C7 C8 Co2 69.56(18) . . YES C9 C8 Co2 69.78(18) . . YES C7 C8 H8 126.0 . . YES C9 C8 H8 126.0 . . YES Co2 C8 H8 126.2 . . YES C10 C9 C8 108.0 . . YES C10 C9 Co2 69.89(18) . . YES C8 C9 Co2 69.10(18) . . YES C10 C9 H9 126.0 . . YES C8 C9 H9 126.0 . . YES Co2 C9 H9 126.6 . . YES C9 C10 C6 108.0 . . YES C9 C10 Co2 69.19(18) . . YES C6 C10 Co2 69.45(18) . . YES C9 C10 H10 126.0 . . YES C6 C10 H10 126.0 . . YES Co2 C10 H10 126.9 . . YES C14A Co3 C15A 41.7(2) . . YES C14A Co3 C12 57.6(4) . . YES C15A Co3 C12 66.6(5) . . YES C14A Co3 C17 117.2(4) . . YES C15A Co3 C17 109.9(4) . . YES C12 Co3 C17 174.8(6) . . YES C14A Co3 C13 20.7(3) . . YES C15A Co3 C13 55.1(5) . . YES C12 Co3 C13 41.0(2) . . YES C17 Co3 C13 133.9(6) . . YES C14A Co3 C18 107.0(4) . . YES C15A Co3 C18 130.7(7) . . YES C12 Co3 C18 137.9(6) . . YES C17 Co3 C18 41.11(7) . . YES C13 Co3 C18 111.0(4) . . YES C14A Co3 C13A 41.17(19) . . YES C15A Co3 C13A 69.5(3) . . YES C12 Co3 C13A 26.9(6) . . YES C17 Co3 C13A 149.0(6) . . YES C13 Co3 C13A 20.5(3) . . YES C18 Co3 C13A 114.4(4) . . YES C14A Co3 C16 151.4(7) . . YES C15A Co3 C16 118.5(5) . . YES C12 Co3 C16 143.7(7) . . YES C17 Co3 C16 41.12(7) . . YES C13 Co3 C16 172.1(5) . . YES C18 Co3 C16 69.14(9) . . YES C13A Co3 C16 167.0(6) . . YES C14A Co3 C19 127.6(7) . . YES C15A Co3 C19 168.3(8) . . YES C12 Co3 C19 113.5(4) . . YES C17 Co3 C19 69.06(10) . . YES C13 Co3 C19 116.6(3) . . YES C18 Co3 C19 40.95(8) . . YES C13A Co3 C19 105.1(3) . . YES C16 Co3 C19 68.96(10) . . YES C14A Co3 C20 166.1(7) . . YES C15A Co3 C20 150.6(8) . . YES C12 Co3 C20 115.9(5) . . YES C17 Co3 C20 69.07(10) . . YES C13 Co3 C20 146.9(5) . . YES C18 Co3 C20 68.95(10) . . YES C13A Co3 C20 127.2(5) . . YES C16 Co3 C20 40.97(8) . . YES C19 Co3 C20 40.86(7) . . YES C14A Co3 C11A 69.6(4) . . YES C15A Co3 C11A 41.4(4) . . YES C12 Co3 C11A 47.9(6) . . YES C17 Co3 C11A 132.3(6) . . YES C13 Co3 C11A 69.0(7) . . YES C18 Co3 C11A 171.0(7) . . YES C13A Co3 C11A 68.9(5) . . YES C16 Co3 C11A 109.6(5) . . YES C19 Co3 C11A 147.7(7) . . YES C20 Co3 C11A 116.3(6) . . YES C14A Co3 C11 72.9(7) . . YES C15A Co3 C11 49.9(6) . . YES C12 Co3 C11 41.1(4) . . YES C17 Co3 C11 140.0(7) . . YES C13 Co3 C11 68.5(4) . . YES C18 Co3 C11 178.9(6) . . YES C13A Co3 C11 64.7(7) . . YES C16 Co3 C11 111.5(6) . . YES C19 Co3 C11 138.3(5) . . YES C20 Co3 C11 110.9(5) . . YES C11A Co3 C11 10.0(7) . . YES C15 C11 C12 108.0 . . YES C15 C11 Co3 71.8(4) . . YES C12 C11 Co3 68.5(5) . . YES C15 C11 H11 125.9 . . YES C12 C11 H11 126.1 . . YES Co3 C11 H11 125.3 . . YES C13 C12 C11 108.0 . . YES C13 C12 Co3 70.8(6) . . YES C11 C12 Co3 70.5(7) . . YES C13 C12 H12 126.0 . . YES C11 C12 H12 126.0 . . YES Co3 C12 H12 124.3 . . YES C12 C13 C14 108.0 . . YES C12 C13 Co3 68.2(7) . . YES C14 C13 Co3 71.7(4) . . YES C12 C13 H13 126.0 . . YES C14 C13 H13 126.0 . . YES Co3 C13 H13 125.6 . . YES C15 C14 C13 108.0 . . YES C15 C14 Co3 70.0(7) . . YES C13 C14 Co3 68.2(4) . . YES C15 C14 H14 126.0 . . YES C13 C14 H14 126.0 . . YES Co3 C14 H14 127.4 . . YES C14 C15 C11 108.0 . . YES C14 C15 Co3 70.3(6) . . YES C11 C15 Co3 68.0(6) . . YES C14 C15 H15 126.0 . . YES C11 C15 H15 126.0 . . YES Co3 C15 H15 127.3 . . YES C12A C11A C15A 108.0 . . YES C12A C11A Co3 70.6(5) . . YES C15A C11A Co3 68.1(5) . . YES C12A C11A H11A 126.1 . . YES C15A C11A H11A 125.9 . . YES Co3 C11A H11A 126.8 . . YES C11A C12A C13A 108.0 . . YES C11A C12A Co3 68.6(6) . . YES C13A C12A Co3 69.1(6) . . YES C11A C12A H12A 126.0 . . YES C13A C12A H12A 126.0 . . YES Co3 C12A H12A 127.8 . . YES C14A C13A C12A 108.0 . . YES C14A C13A Co3 68.1(5) . . YES C12A C13A Co3 70.2(7) . . YES C14A C13A H13A 126.0 . . YES C12A C13A H13A 126.0 . . YES Co3 C13A H13A 127.3 . . YES C15A C14A C13A 108.0 . . YES C15A C14A Co3 68.9(6) . . YES C13A C14A Co3 70.8(5) . . YES C15A C14A H14A 126.0 . . YES C13A C14A H14A 126.0 . . YES Co3 C14A H14A 125.9 . . YES C14A C15A C11A 108.0 . . YES C14A C15A Co3 69.5(6) . . YES C11A C15A Co3 70.5(7) . . YES C14A C15A H15A 126.0 . . YES C11A C15A H15A 126.0 . . YES Co3 C15A H15A 125.6 . . YES C17 C16 C20 108.0 . . YES C17 C16 Co3 69.24(14) . . YES C20 C16 Co3 69.88(14) . . YES C17 C16 H16 126.0 . . YES C20 C16 H16 126.0 . . YES Co3 C16 H16 126.5 . . YES C16 C17 C18 108.0 . . YES C16 C17 Co3 69.64(15) . . YES C18 C17 Co3 69.68(15) . . YES C16 C17 H17 126.0 . . YES C18 C17 H17 126.0 . . YES Co3 C17 H17 126.3 . . YES C19 C18 C17 108.0 . . YES C19 C18 Co3 69.87(14) . . YES C17 C18 Co3 69.21(14) . . YES C19 C18 H18 126.0 . . YES C17 C18 H18 126.0 . . YES Co3 C18 H18 126.5 . . YES C20 C19 C18 108.0 . . YES C20 C19 Co3 69.55(15) . . YES C18 C19 Co3 69.18(14) . . YES C20 C19 H19 126.0 . . YES C18 C19 H19 126.0 . . YES Co3 C19 H19 126.8 . . YES C19 C20 C16 108.0 . . YES C19 C20 Co3 69.59(15) . . YES C16 C20 Co3 69.16(14) . . YES C19 C20 H20 126.0 . . YES C16 C20 H20 126.0 . . YES Co3 C20 H20 126.8 . . YES C28 Co4 C29 41.14(9) . . YES C28 Co4 C24 112.24(18) . . YES C29 Co4 C24 109.79(18) . . YES C28 Co4 C25 111.0(2) . . YES C29 Co4 C25 137.4(3) . . YES C24 Co4 C25 41.05(7) . . YES C28 Co4 C23 140.7(2) . . YES C29 Co4 C23 110.9(2) . . YES C24 Co4 C23 41.02(7) . . YES C25 Co4 C23 69.09(10) . . YES C28 Co4 C21 138.0(3) . . YES C29 Co4 C21 178.4(3) . . YES C24 Co4 C21 69.11(9) . . YES C25 Co4 C21 41.06(7) . . YES C23 Co4 C21 69.09(10) . . YES C28 Co4 C22 178.2(2) . . YES C29 Co4 C22 139.9(3) . . YES C24 Co4 C22 69.08(9) . . YES C25 Co4 C22 69.11(10) . . YES C23 Co4 C22 41.01(7) . . YES C21 Co4 C22 41.03(8) . . YES C28 Co4 C27 40.88(8) . . YES C29 Co4 C27 68.90(10) . . YES C24 Co4 C27 141.96(19) . . YES C25 Co4 C27 113.19(16) . . YES C23 Co4 C27 177.02(19) . . YES C21 Co4 C27 111.21(19) . . YES C22 Co4 C27 137.4(2) . . YES C28 Co4 C30 68.96(11) . . YES C29 Co4 C30 41.00(8) . . YES C24 Co4 C30 136.5(2) . . YES C25 Co4 C30 177.5(2) . . YES C23 Co4 C30 109.22(16) . . YES C21 Co4 C30 140.6(2) . . YES C22 Co4 C30 111.0(2) . . YES C27 Co4 C30 68.56(10) . . YES C28 Co4 C26 68.66(10) . . YES C29 Co4 C26 68.74(10) . . YES C24 Co4 C26 176.84(19) . . YES C25 Co4 C26 141.85(19) . . YES C23 Co4 C26 136.45(18) . . YES C21 Co4 C26 112.41(17) . . YES C22 Co4 C26 110.09(17) . . YES C27 Co4 C26 40.59(8) . . YES C30 Co4 C26 40.66(8) . . YES C22 C21 C25 108.0 . . YES C22 C21 Co4 69.54(14) . . YES C25 C21 Co4 69.46(15) . . YES C22 C21 H21 126.0 . . YES C25 C21 H21 126.0 . . YES Co4 C21 H21 126.6 . . YES C21 C22 C23 108.0 . . YES C21 C22 Co4 69.42(14) . . YES C23 C22 Co4 69.52(14) . . YES C21 C22 H22 126.0 . . YES C23 C22 H22 126.0 . . YES Co4 C22 H22 126.6 . . YES C24 C23 C22 108.0 . . YES C24 C23 Co4 69.44(15) . . YES C22 C23 Co4 69.47(15) . . YES C24 C23 H23 126.0 . . YES C22 C23 H23 126.0 . . YES Co4 C23 H23 126.7 . . YES C25 C24 C23 108.0 . . YES C25 C24 Co4 69.43(14) . . YES C23 C24 Co4 69.54(14) . . YES C25 C24 H24 126.0 . . YES C23 C24 H24 126.0 . . YES Co4 C24 H24 126.6 . . YES C24 C25 C21 108.0 . . YES C24 C25 Co4 69.53(14) . . YES C21 C25 Co4 69.49(15) . . YES C24 C25 H25 126.0 . . YES C21 C25 H25 126.0 . . YES Co4 C25 H25 126.6 . . YES C27 C26 C30 108.0 . . YES C27 C26 Co4 69.40(17) . . YES C30 C26 Co4 69.09(17) . . YES C27 C26 H26 126.0 . . YES C30 C26 H26 126.0 . . YES Co4 C26 H26 127.1 . . YES C26 C27 C28 108.0 . . YES C26 C27 Co4 70.01(17) . . YES C28 C27 Co4 68.79(17) . . YES C26 C27 H27 126.0 . . YES C28 C27 H27 126.0 . . YES Co4 C27 H27 126.8 . . YES C29 C28 C27 108.0 . . YES C29 C28 Co4 69.26(17) . . YES C27 C28 Co4 70.33(17) . . YES C29 C28 H28 126.0 . . YES C27 C28 H28 126.0 . . YES Co4 C28 H28 126.0 . . YES C30 C29 C28 108.0 . . YES C30 C29 Co4 70.16(17) . . YES C28 C29 Co4 69.60(17) . . YES C30 C29 H29 126.0 . . YES C28 C29 H29 126.0 . . YES Co4 C29 H29 125.8 . . YES C26 C30 C29 108.0 . . YES C26 C30 Co4 70.25(17) . . YES C29 C30 Co4 68.83(18) . . YES C26 C30 H30 126.0 . . YES C29 C30 H30 126.0 . . YES Co4 C30 H30 126.5 . . YES C33 Co5 C33 180.0(6) . 2_755 YES C33 Co5 C32 138.5(4) . 2_755 YES C33 Co5 C32 41.48(9) 2_755 2_755 YES C33 Co5 C32 41.48(9) . . YES C33 Co5 C32 138.5(4) 2_755 . YES C32 Co5 C32 180.0(5) 2_755 . YES C33 Co5 C34 138.5(5) . 2_755 YES C33 Co5 C34 41.48(9) 2_755 2_755 YES C32 Co5 C34 69.65(11) 2_755 2_755 YES C32 Co5 C34 110.3(4) . 2_755 YES C33 Co5 C34 41.48(9) . . YES C33 Co5 C34 138.5(5) 2_755 . YES C32 Co5 C34 110.3(4) 2_755 . YES C32 Co5 C34 69.65(11) . . YES C34 Co5 C34 180.0(6) 2_755 . YES C33 Co5 C31 69.48(10) . . YES C33 Co5 C31 110.5(4) 2_755 . YES C32 Co5 C31 138.9(4) 2_755 . YES C32 Co5 C31 41.10(8) . . YES C34 Co5 C31 110.8(4) 2_755 . YES C34 Co5 C31 69.22(11) . . YES C33 Co5 C31 110.52(10) . 2_755 YES C33 Co5 C31 69.5(4) 2_755 2_755 YES C32 Co5 C31 41.1(4) 2_755 2_755 YES C32 Co5 C31 138.90(8) . 2_755 YES C34 Co5 C31 69.2(4) 2_755 2_755 YES C34 Co5 C31 110.78(11) . 2_755 YES C31 Co5 C31 180.0 . 2_755 YES C33 Co5 C35 69.48(10) . . YES C33 Co5 C35 110.5(4) 2_755 . YES C32 Co5 C35 110.8(4) 2_755 . YES C32 Co5 C35 69.22(10) . . YES C34 Co5 C35 138.9(5) 2_755 . YES C34 Co5 C35 41.10(9) . . YES C31 Co5 C35 40.87(9) . . YES C31 Co5 C35 139.13(9) 2_755 . YES C33 Co5 C35 110.5(4) . 2_755 YES C33 Co5 C35 69.48(10) 2_755 2_755 YES C32 Co5 C35 69.22(10) 2_755 2_755 YES C32 Co5 C35 110.8(4) . 2_755 YES C34 Co5 C35 41.10(9) 2_755 2_755 YES C34 Co5 C35 138.9(5) . 2_755 YES C31 Co5 C35 139.1(4) . 2_755 YES C31 Co5 C35 40.9(4) 2_755 2_755 YES C35 Co5 C35 180.0(5) . 2_755 YES C35 C31 C32 108.0 . . YES C35 C31 Co5 69.56(17) . . YES C32 C31 Co5 68.63(17) . . YES C35 C31 H31 126.0 . . YES C32 C31 H31 126.0 . . YES Co5 C31 H31 127.4 . . YES C31 C32 C33 108.0 . . YES C31 C32 Co5 70.27(18) . . YES C33 C32 Co5 68.74(17) . . YES C31 C32 H32 126.0 . . YES C33 C32 H32 126.0 . . YES Co5 C32 H32 126.6 . . YES C32 C33 C34 108.0 . . YES C32 C33 Co5 69.78(17) . . YES C34 C33 Co5 69.77(18) . . YES C32 C33 H33 126.0 . . YES C34 C33 H33 126.0 . . YES Co5 C33 H33 126.0 . . YES C35 C34 C33 108.0 . . YES C35 C34 Co5 70.28(18) . . YES C33 C34 Co5 68.75(18) . . YES C35 C34 H34 126.0 . . YES C33 C34 H34 126.0 . . YES Co5 C34 H34 126.5 . . YES C34 C35 C31 108.0 . . YES C34 C35 Co5 68.62(17) . . YES C31 C35 Co5 69.57(17) . . YES C34 C35 H35 126.0 . . YES C31 C35 H35 126.0 . . YES Co5 C35 H35 127.4 . . YES C39 Co6 C39 180.0(6) 2_665 . YES C39 Co6 C40 138.5(5) 2_665 . YES C39 Co6 C40 41.54(9) . . YES C39 Co6 C40 41.54(9) 2_665 2_665 YES C39 Co6 C40 138.5(5) . 2_665 YES C40 Co6 C40 180.0(6) . 2_665 YES C39 Co6 C38 41.36(9) 2_665 2_665 YES C39 Co6 C38 138.6(4) . 2_665 YES C40 Co6 C38 110.4(4) . 2_665 YES C40 Co6 C38 69.58(11) 2_665 2_665 YES C39 Co6 C38 138.6(4) 2_665 . YES C39 Co6 C38 41.36(9) . . YES C40 Co6 C38 69.57(11) . . YES C40 Co6 C38 110.4(4) 2_665 . YES C38 Co6 C38 180.0(6) 2_665 . YES C39 Co6 C36 110.5(4) 2_665 . YES C39 Co6 C36 69.50(11) . . YES C40 Co6 C36 41.18(9) . . YES C40 Co6 C36 138.8(5) 2_665 . YES C38 Co6 C36 110.9(4) 2_665 . YES C38 Co6 C36 69.06(10) . . YES C39 Co6 C36 69.5(4) 2_665 2_665 YES C39 Co6 C36 110.50(11) . 2_665 YES C40 Co6 C36 138.82(9) . 2_665 YES C40 Co6 C36 41.2(5) 2_665 2_665 YES C38 Co6 C36 69.1(4) 2_665 2_665 YES C38 Co6 C36 110.94(10) . 2_665 YES C36 Co6 C36 180.0 . 2_665 YES C39 Co6 C37 110.7(4) 2_665 . YES C39 Co6 C37 69.30(10) . . YES C40 Co6 C37 69.18(11) . . YES C40 Co6 C37 110.8(4) 2_665 . YES C38 Co6 C37 139.1(4) 2_665 . YES C38 Co6 C37 40.91(8) . . YES C36 Co6 C37 40.80(8) . . YES C36 Co6 C37 139.19(8) 2_665 . YES C39 Co6 C37 69.30(10) 2_665 2_665 YES C39 Co6 C37 110.7(4) . 2_665 YES C40 Co6 C37 110.8(4) . 2_665 YES C40 Co6 C37 69.18(11) 2_665 2_665 YES C38 Co6 C37 40.91(8) 2_665 2_665 YES C38 Co6 C37 139.1(4) . 2_665 YES C36 Co6 C37 139.2(5) . 2_665 YES C36 Co6 C37 40.8(5) 2_665 2_665 YES C37 Co6 C37 180.0(6) . 2_665 YES C40 C36 C37 108.0 . . YES C40 C36 Co6 68.42(17) . . YES C37 C36 Co6 69.98(17) . . YES C40 C36 H36 126.0 . . YES C37 C36 H36 126.0 . . YES Co6 C36 H36 127.2 . . YES C38 C37 C36 108.0 . . YES C38 C37 Co6 68.80(18) . . YES C36 C37 Co6 69.22(18) . . YES C38 C37 H37 126.0 . . YES C36 C37 H37 126.0 . . YES Co6 C37 H37 127.6 . . YES C37 C38 C39 108.0 . . YES C37 C38 Co6 70.30(18) . . YES C39 C38 Co6 68.47(17) . . YES C37 C38 H38 126.0 . . YES C39 C38 H38 126.0 . . YES Co6 C38 H38 126.8 . . YES C38 C39 C40 108.0 . . YES C38 C39 Co6 70.18(17) . . YES C40 C39 Co6 69.46(18) . . YES C38 C39 H39 126.0 . . YES C40 C39 H39 126.0 . . YES Co6 C39 H39 125.9 . . YES C36 C40 C39 108.0 . . YES C36 C40 Co6 70.40(18) . . YES C39 C40 Co6 69.00(18) . . YES C36 C40 H40 126.0 . . YES C39 C40 H40 126.0 . . YES Co6 C40 H40 126.2 . . YES C52 C51 C56 120.0 . . YES C52 C51 C57 119.9(2) . . YES C56 C51 C57 120.1(2) . . YES C51 C52 C53 120.0 . . YES C51 C52 H52 120.0 . . YES C53 C52 H52 120.0 . . YES C54 C53 C52 120.0 . . YES C54 C53 H53 120.0 . . YES C52 C53 H53 120.0 . . YES C53 C54 C55 120.0 . . YES C53 C54 C58 119.9(2) . . YES C55 C54 C58 120.0(2) . . YES C56 C55 C54 120.0 . . YES C56 C55 H55 120.0 . . YES C54 C55 H55 120.0 . . YES C55 C56 C51 120.0 . . YES C55 C56 H56 120.0 . . YES C51 C56 H56 120.0 . . YES O2 C57 O1 124.6(4) . . YES O2 C57 C51 116.4(4) . . YES O1 C57 C51 119.0(3) . . YES O3 C58 O4 125.6(4) . . YES O3 C58 C54 117.4(4) . . YES O4 C58 C54 117.0(3) . . YES C60 C59 C64 120.0 . . YES C60 C59 C65 120.1(2) . . YES C64 C59 C65 119.8(2) . . YES C59 C60 C61 120.0 . . YES C59 C60 H60 120.0 . . YES C61 C60 H60 120.0 . . YES C62 C61 C60 120.0 . . YES C62 C61 H61 120.0 . . YES C60 C61 H61 120.0 . . YES C61 C62 C63 120.0 . . YES C61 C62 C66 119.9(2) . . YES C63 C62 C66 120.1(2) . . YES C64 C63 C62 120.0 . . YES C64 C63 H63 120.0 . . YES C62 C63 H63 120.0 . . YES C63 C64 C59 120.0 . . YES C63 C64 H64 120.0 . . YES C59 C64 H64 120.0 . . YES O5 C65 O6 125.1(4) . . YES O5 C65 C59 117.3(4) . . YES O6 C65 C59 117.6(4) . . YES O7 C66 O8 124.2(4) . . YES O7 C66 C62 116.7(4) . . YES O8 C66 C62 119.1(3) . . YES H90 O9 H91 109.5 . . YES H100 O10 H101 110.0 . . YES H130 O13 H131 90.4 . . YES H140 O14 H141 93.9 . . YES _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 0.870 _refine_diff_density_min -0.609 _refine_diff_density_rms 0.095 data_c2c _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H40 Cr2 O10' _chemical_formula_weight 688.64 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 '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 25.066(4) _cell_length_b 9.615(3) _cell_length_c 13.945(8) _cell_angle_alpha 90.00 _cell_angle_beta 112.69(3) _cell_angle_gamma 90.00 _cell_volume 3101(2) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1440 _exptl_absorpt_coefficient_mu 0.758 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71069 _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 3888 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.1223 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.17 _diffrn_reflns_theta_max 27.96 _reflns_number_total 3733 _reflns_number_gt 1623 _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^)+(0.0921P)^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 3733 _refine_ls_number_parameters 186 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1752 _refine_ls_R_factor_gt 0.0513 _refine_ls_wR_factor_ref 0.1818 _refine_ls_wR_factor_gt 0.1329 _refine_ls_goodness_of_fit_ref 0.964 _refine_ls_restrained_S_all 0.964 _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 Cr1 Cr 0.0000 0.0000 0.0000 0.0334(3) Uani 1 2 d S . . C1 C -0.00413(15) 0.1191(3) 0.1267(3) 0.0517(14) Uani 1 1 d G . . H1 H -0.0208 0.2052 0.1276 0.062 Uiso 1 1 calc R . . C2 C -0.03643(11) -0.0018(4) 0.1154(3) 0.0493(12) Uani 1 1 d G . . H2 H -0.0747 0.0035 0.1088 0.059 Uiso 1 1 calc R . . C3 C -0.01146(13) -0.1305(3) 0.1141(3) 0.0442(13) Uani 1 1 d G . . H3 H -0.0331 -0.2113 0.1065 0.053 Uiso 1 1 calc R . . C4 C 0.04581(14) -0.1383(3) 0.1240(3) 0.0455(13) Uani 1 1 d G . . H4 H 0.0625 -0.2244 0.1231 0.055 Uiso 1 1 calc R . . C5 C 0.07812(10) -0.0175(4) 0.1353(3) 0.0506(14) Uani 1 1 d G . . H5 H 0.1164 -0.0227 0.1420 0.061 Uiso 1 1 calc R . . C6 C 0.05315(14) 0.1112(3) 0.1367(3) 0.0518(15) Uani 1 1 d G . . H6 H 0.0748 0.1921 0.1442 0.062 Uiso 1 1 calc R . . Cr2 Cr 0.2500 0.2500 0.0000 0.0316(3) Uani 1 2 d S . . C7 C 0.17251(16) 0.2176(4) 0.0242(3) 0.0636(17) Uani 1 1 d G . . H7 H 0.1567 0.2666 0.0644 0.076 Uiso 1 1 calc R . . C8 C 0.15857(13) 0.2543(4) -0.0790(3) 0.0610(16) Uani 1 1 d G . . H8 H 0.1334 0.3279 -0.1080 0.073 Uiso 1 1 calc R . . C9 C 0.18221(18) 0.1810(5) -0.1391(2) 0.0620(17) Uani 1 1 d G . . H9 H 0.1729 0.2055 -0.2082 0.074 Uiso 1 1 calc R . . C10 C 0.21979(18) 0.0709(4) -0.0959(3) 0.0709(19) Uani 1 1 d G . . H10 H 0.2356 0.0218 -0.1360 0.085 Uiso 1 1 calc R . . C11 C 0.23373(16) 0.0342(3) 0.0074(4) 0.0687(19) Uani 1 1 d G . . H11 H 0.2589 -0.0394 0.0363 0.082 Uiso 1 1 calc R . . C12 C 0.21009(17) 0.1075(4) 0.0674(2) 0.0604(16) Uani 1 1 d G . . H12 H 0.2194 0.0829 0.1365 0.073 Uiso 1 1 calc R . . C13 C 0.0074(2) 0.5094(5) -0.0928(4) 0.0363(10) Uani 1 1 d . . . C14 C 0.0546(2) 0.4995(5) -0.0005(4) 0.0366(10) Uani 1 1 d . . . H13 H 0.0098(18) 0.515(4) -0.162(4) 0.032(12) Uiso 1 1 d . . . H14 H 0.088(2) 0.494(5) -0.001(4) 0.056(17) Uiso 1 1 d . . . C15 C 0.0482(2) 0.4905(5) 0.0932(4) 0.0349(10) Uani 1 1 d . . . C16 C 0.1004(2) 0.4788(5) 0.1960(4) 0.0402(12) Uani 1 1 d . . . O1 O 0.14941(15) 0.4810(4) 0.1910(3) 0.0565(10) Uani 1 1 d . . . O2 O 0.09101(16) 0.4655(4) 0.2763(3) 0.0595(11) Uani 1 1 d . . . O3 O 0.29359(16) 0.7470(4) 0.2090(3) 0.0676(11) Uani 1 1 d . . . O4 O 0.17564(16) 0.7256(4) 0.1175(3) 0.0606(11) Uani 1 1 d . . . O5 O 0.36307(18) 0.7432(4) 0.0957(3) 0.0657(11) 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 Cr1 0.0359(5) 0.0265(5) 0.0355(6) -0.0004(5) 0.0114(5) -0.0009(5) C1 0.074(4) 0.035(3) 0.050(3) -0.008(2) 0.028(3) 0.004(3) C2 0.047(3) 0.057(3) 0.050(3) 0.002(3) 0.026(2) 0.000(3) C3 0.060(3) 0.030(2) 0.044(3) 0.002(2) 0.022(3) -0.008(2) C4 0.051(3) 0.035(3) 0.046(3) 0.009(2) 0.013(3) 0.008(2) C5 0.039(3) 0.061(4) 0.039(3) 0.003(3) 0.002(2) -0.001(3) C6 0.069(4) 0.034(3) 0.041(3) -0.004(2) 0.009(3) -0.015(3) Cr2 0.0349(5) 0.0325(5) 0.0276(5) -0.0012(5) 0.0124(4) -0.0043(5) C7 0.044(3) 0.094(5) 0.060(4) 0.001(4) 0.029(3) -0.015(3) C8 0.032(2) 0.083(4) 0.060(4) 0.019(4) 0.008(3) -0.002(3) C9 0.060(4) 0.084(4) 0.034(3) -0.014(3) 0.009(3) -0.033(3) C10 0.092(5) 0.047(3) 0.080(5) -0.036(3) 0.039(4) -0.028(3) C11 0.072(4) 0.032(3) 0.091(5) 0.008(3) 0.020(4) -0.008(3) C12 0.065(4) 0.070(4) 0.050(4) 0.013(3) 0.026(3) -0.021(3) C13 0.044(3) 0.032(2) 0.036(3) 0.000(2) 0.018(2) -0.001(2) C14 0.037(2) 0.033(2) 0.042(3) 0.002(2) 0.018(2) 0.000(2) C15 0.046(3) 0.023(2) 0.035(3) 0.002(2) 0.015(2) 0.002(2) C16 0.045(3) 0.034(3) 0.037(3) 0.001(2) 0.011(2) 0.003(2) O1 0.0384(18) 0.075(3) 0.049(2) 0.018(2) 0.0090(17) 0.0055(19) O2 0.057(2) 0.090(3) 0.030(2) 0.003(2) 0.0141(17) 0.009(2) O3 0.059(2) 0.085(3) 0.067(3) -0.018(3) 0.032(2) -0.019(2) O4 0.053(2) 0.079(3) 0.049(2) 0.000(2) 0.0178(19) -0.011(2) O5 0.072(3) 0.076(3) 0.055(2) -0.008(2) 0.031(2) -0.009(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 Cr1 C3 2.131(3) 5 ? Cr1 C3 2.131(3) . yes Cr1 C4 2.132(3) 5 ? Cr1 C4 2.132(3) . yes Cr1 C2 2.135(3) . yes Cr1 C2 2.135(3) 5 ? Cr1 C5 2.138(3) . yes Cr1 C5 2.138(3) 5 ? Cr1 C1 2.141(3) 5 ? Cr1 C1 2.141(3) . yes Cr1 C6 2.143(3) 5 ? Cr1 C6 2.143(3) . yes C1 C2 1.3900 . yes C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? Cr2 C7 2.119(3) . yes Cr2 C7 2.119(3) 7 ? Cr2 C12 2.118(3) . yes Cr2 C12 2.118(3) 7 ? Cr2 C8 2.126(3) 7 ? Cr2 C8 2.126(3) . yes Cr2 C11 2.125(3) . yes Cr2 C11 2.125(3) 7 ? Cr2 C9 2.132(3) . yes Cr2 C9 2.132(3) 7 ? Cr2 C10 2.132(3) . yes Cr2 C10 2.132(3) 7 ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C13 C14 1.376(7) . yes C13 C15 1.391(6) 5_565 ? C14 C15 1.380(6) . yes C15 C13 1.391(6) 5_565 yes C15 C16 1.526(6) . yes C16 O2 1.236(6) . yes C16 O1 1.258(6) . yes 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 C3 Cr1 C3 180.0(3) 5 . yes C3 Cr1 C4 38.1 5 5 yes C3 Cr1 C4 141.9(2) . 5 yes C3 Cr1 C4 141.9(2) 5 . yes C3 Cr1 C4 38.1 . . yes C4 Cr1 C4 180.0(3) 5 . yes C3 Cr1 C2 142.0(2) 5 . yes C3 Cr1 C2 38.0 . . yes C4 Cr1 C2 111.3(2) 5 . yes C4 Cr1 C2 68.69(8) . . yes C3 Cr1 C2 38.03(5) 5 5 yes C3 Cr1 C2 142.0(2) . 5 yes C4 Cr1 C2 68.69(8) 5 5 yes C4 Cr1 C2 111.3(2) . 5 yes C2 Cr1 C2 180.0(3) . 5 yes C3 Cr1 C5 111.3(2) 5 . yes C3 Cr1 C5 68.66(8) . . yes C4 Cr1 C5 142.0(2) 5 . yes C4 Cr1 C5 38.0 . . yes C2 Cr1 C5 81.16(8) . . yes C2 Cr1 C5 98.8(2) 5 . yes C3 Cr1 C5 68.66(8) 5 5 yes C3 Cr1 C5 111.3(2) . 5 yes C4 Cr1 C5 38.0 5 5 yes C4 Cr1 C5 142.0(2) . 5 yes C2 Cr1 C5 98.8(2) . 5 yes C2 Cr1 C5 81.16(8) 5 5 yes C5 Cr1 C5 180.0(3) . 5 yes C3 Cr1 C1 68.6(3) 5 5 yes C3 Cr1 C1 111.39(8) . 5 yes C4 Cr1 C1 81.2(3) 5 5 yes C4 Cr1 C1 98.84(8) . 5 yes C2 Cr1 C1 142.06(5) . 5 yes C2 Cr1 C1 37.9(2) 5 5 yes C5 Cr1 C1 111.53(8) . 5 yes C5 Cr1 C1 68.5(3) 5 5 yes C3 Cr1 C1 111.4(3) 5 . yes C3 Cr1 C1 68.61(8) . . yes C4 Cr1 C1 98.8(3) 5 . yes C4 Cr1 C1 81.16(8) . . yes C2 Cr1 C1 37.94(5) . . yes C2 Cr1 C1 142.1(2) 5 . yes C5 Cr1 C1 68.47(8) . . yes C5 Cr1 C1 111.5(3) 5 . yes C1 Cr1 C1 180.00(18) 5 . yes C3 Cr1 C6 81.16(8) 5 5 yes C3 Cr1 C6 98.8(3) . 5 yes C4 Cr1 C6 68.55(8) 5 5 yes C4 Cr1 C6 111.5(3) . 5 yes C2 Cr1 C6 111.5(2) . 5 yes C2 Cr1 C6 68.50(8) 5 5 yes C5 Cr1 C6 142.1(2) . 5 yes C5 Cr1 C6 37.9 5 5 yes C1 Cr1 C6 37.9(2) 5 5 yes C1 Cr1 C6 142.1(2) . 5 yes C3 Cr1 C6 98.8(3) 5 . yes C3 Cr1 C6 81.16(8) . . yes C4 Cr1 C6 111.5(3) 5 . yes C4 Cr1 C6 68.55(8) . . yes C2 Cr1 C6 68.50(8) . . yes C2 Cr1 C6 111.5(3) 5 . yes C5 Cr1 C6 37.9 . . yes C5 Cr1 C6 142.1(2) 5 . yes C1 Cr1 C6 142.13(5) 5 . yes C1 Cr1 C6 37.87(5) . . yes C6 Cr1 C6 180.0(3) 5 . yes C2 C1 C6 120.0 . . yes C2 C1 Cr1 70.80(11) . . yes C6 C1 Cr1 71.13(11) . . yes C1 C2 C3 120.0 . . yes C1 C2 Cr1 71.27(11) . . yes C3 C2 Cr1 70.81(11) . . yes C4 C3 C2 120.0 . . yes C4 C3 Cr1 71.03(11) . . yes C2 C3 Cr1 71.15(11) . . yes C3 C4 C5 120.0 . . yes C3 C4 Cr1 70.91(11) . . yes C5 C4 Cr1 71.24(11) . . yes C6 C5 C4 120.0 . . yes C6 C5 Cr1 71.22(11) . . yes C4 C5 Cr1 70.77(11) . . yes C5 C6 C1 120.0 . . yes C5 C6 Cr1 70.88(11) . . yes C1 C6 Cr1 71.00(11) . . yes C7 Cr2 C7 180.0(3) . 7 yes C7 Cr2 C12 38.30(5) . . yes C7 Cr2 C12 141.70(5) 7 . yes C7 Cr2 C12 141.7(3) . 7 yes C7 Cr2 C12 38.3(3) 7 7 yes C12 Cr2 C12 180.0(2) . 7 yes C7 Cr2 C8 141.8(3) . 7 yes C7 Cr2 C8 38.2(3) 7 7 yes C12 Cr2 C8 110.9(3) . 7 yes C12 Cr2 C8 69.11(8) 7 7 yes C7 Cr2 C8 38.23(6) . . yes C7 Cr2 C8 141.77(6) 7 . yes C12 Cr2 C8 69.11(8) . . yes C12 Cr2 C8 110.9(2) 7 . yes C8 Cr2 C8 180.0(4) 7 . yes C7 Cr2 C11 69.12(8) . . yes C7 Cr2 C11 110.88(8) 7 . yes C12 Cr2 C11 38.24(5) . . yes C12 Cr2 C11 141.8(3) 7 . yes C8 Cr2 C11 98.3(2) 7 . yes C8 Cr2 C11 81.68(7) . . yes C7 Cr2 C11 110.9(3) . 7 yes C7 Cr2 C11 69.1(3) 7 7 yes C12 Cr2 C11 141.8(3) . 7 yes C12 Cr2 C11 38.24(5) 7 7 yes C8 Cr2 C11 81.68(7) 7 7 yes C8 Cr2 C11 98.3(2) . 7 yes C11 Cr2 C11 180.0(3) . 7 yes C7 Cr2 C9 68.98(8) . . yes C7 Cr2 C9 111.02(8) 7 . yes C12 Cr2 C9 81.68(8) . . yes C12 Cr2 C9 98.3(3) 7 . yes C8 Cr2 C9 141.9(3) 7 . yes C8 Cr2 C9 38.10(6) . . yes C11 Cr2 C9 68.87(8) . . yes C11 Cr2 C9 111.1(3) 7 . yes C7 Cr2 C9 111.0(3) . 7 yes C7 Cr2 C9 69.0(3) 7 7 yes C12 Cr2 C9 98.3(3) . 7 yes C12 Cr2 C9 81.68(8) 7 7 yes C8 Cr2 C9 38.10(6) 7 7 yes C8 Cr2 C9 141.9(3) . 7 yes C11 Cr2 C9 111.1(3) . 7 yes C11 Cr2 C9 68.87(8) 7 7 yes C9 Cr2 C9 180.0(3) . 7 yes C7 Cr2 C10 81.68(8) . . yes C7 Cr2 C10 98.32(8) 7 . yes C12 Cr2 C10 69.00(8) . . yes C12 Cr2 C10 111.0(3) 7 . yes C8 Cr2 C10 111.1(3) 7 . yes C8 Cr2 C10 68.86(8) . . yes C11 Cr2 C10 38.12(6) . . yes C11 Cr2 C10 141.9(3) 7 . yes C9 Cr2 C10 38.05(5) . . yes C9 Cr2 C10 142.0(3) 7 . yes C7 Cr2 C10 98.3(3) . 7 yes C7 Cr2 C10 81.7(3) 7 7 yes C12 Cr2 C10 111.0(3) . 7 yes C12 Cr2 C10 69.00(8) 7 7 yes C8 Cr2 C10 68.86(8) 7 7 yes C8 Cr2 C10 111.1(3) . 7 yes C11 Cr2 C10 141.9(3) . 7 yes C11 Cr2 C10 38.12(6) 7 7 yes C9 Cr2 C10 142.0(3) . 7 yes C9 Cr2 C10 38.05(5) 7 7 yes C10 Cr2 C10 180.0(4) . 7 yes C8 C7 C12 120.0 . . yes C8 C7 Cr2 71.16(11) . . yes C12 C7 Cr2 70.83(11) . . yes C9 C8 C7 120.0 . . yes C9 C8 Cr2 71.20(11) . . yes C7 C8 Cr2 70.61(12) . . yes C8 C9 C10 120.0 . . yes C8 C9 Cr2 70.70(11) . . yes C10 C9 Cr2 70.95(11) . . yes C11 C10 C9 120.0 . . yes C11 C10 Cr2 70.67(11) . . yes C9 C10 Cr2 71.00(11) . . yes C12 C11 C10 120.0 . . yes C12 C11 Cr2 70.63(11) . . yes C10 C11 Cr2 71.21(11) . . yes C11 C12 C7 120.0 . . yes C11 C12 Cr2 71.13(11) . . yes C7 C12 Cr2 70.87(11) . . yes C14 C13 C15 120.2(4) . 5_565 yes C13 C14 C15 121.2(4) . . yes C14 C15 C13 118.6(4) . 5_565 yes C14 C15 C16 121.6(4) . . yes C13 C15 C16 119.8(4) 5_565 . yes O2 C16 O1 125.6(5) . . yes O2 C16 C15 117.7(4) . . yes O1 C16 C15 116.6(4) . . yes _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.96 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.492 _refine_diff_density_min -0.437 _refine_diff_density_rms 0.085