# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Alan Welch' 'McAnaw, Amelia' 'Lopez, Maria Elena' 'Ellis, David' 'Rosair, Georgina' _publ_contact_author_name 'Alan Welch' _publ_contact_author_email a.j.welch@hw.ac.uk data_x82720_0m _database_code_depnum_ccdc_archive 'CCDC 893447' #TrackingRef '- Compound 2.cif' _audit_update_record ; 2009-05-07 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H26 B10 Co2' _chemical_formula_sum 'C20 H26 B10 Co2' _chemical_formula_weight 492.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_space_group_name_Hall '-P 1' _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 7.0221(11) _cell_length_b 9.8594(15) _cell_length_c 15.571(2) _cell_angle_alpha 78.819(8) _cell_angle_beta 84.528(9) _cell_angle_gamma 76.945(9) _cell_volume 1028.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6345 _cell_measurement_theta_min 2.98 _cell_measurement_theta_max 30.11 _exptl_crystal_description LOZENGE _exptl_crystal_colour red _exptl_crystal_size_max 0.74 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.589 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 500 _exptl_absorpt_coefficient_mu 1.620 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6549 _exptl_absorpt_correction_T_max 0.7586 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23875 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_sigmaI/netI 0.0544 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 30.77 _reflns_number_total 5934 _reflns_number_gt 4290 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^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 5934 _refine_ls_number_parameters 326 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0980 _refine_ls_wR_factor_gt 0.0885 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.16745(4) 0.64018(3) 0.139524(17) 0.01430(8) Uani 1 1 d . . . C2 C -0.0192(3) 0.5482(2) 0.24203(14) 0.0176(4) Uani 1 1 d . . . H2C H -0.161(3) 0.583(2) 0.2348(14) 0.021 Uiso 1 1 d . . . B3 B 0.0883(3) 0.4360(2) 0.17458(15) 0.0158(5) Uani 1 1 d . . . H3C H -0.002(3) 0.408(2) 0.1370(14) 0.019 Uiso 1 1 d . . . B4 B 0.3388(4) 0.4287(3) 0.14178(16) 0.0184(5) Uani 1 1 d . . . H4C H 0.392(3) 0.394(2) 0.0824(14) 0.022 Uiso 1 1 d . . . B5 B 0.4651(4) 0.5446(3) 0.17603(17) 0.0200(5) Uani 1 1 d . . . H5C H 0.593(3) 0.567(2) 0.1403(14) 0.024 Uiso 1 1 d . . . B6 B 0.3364(4) 0.6635(3) 0.24272(16) 0.0183(5) Uani 1 1 d . . . H6C H 0.381(3) 0.766(2) 0.2380(14) 0.022 Uiso 1 1 d . . . B7 B 0.0844(4) 0.6670(3) 0.27336(16) 0.0185(5) Uani 1 1 d . . . H7C H -0.018(3) 0.767(2) 0.2843(14) 0.022 Uiso 1 1 d . . . B8 B 0.0516(4) 0.3764(3) 0.28922(16) 0.0172(5) Uani 1 1 d . . . H8C H -0.057(3) 0.312(2) 0.3123(14) 0.021 Uiso 1 1 d . . . B9 B 0.2698(4) 0.3066(3) 0.23198(16) 0.0185(5) Uani 1 1 d . . . H9C H 0.292(3) 0.197(2) 0.2251(14) 0.022 Uiso 1 1 d . . . B10 B 0.4743(3) 0.3765(3) 0.23369(15) 0.0209(5) Uani 0.39(2) 1 d P . . C10 C 0.4743(3) 0.3765(3) 0.23369(15) 0.0209(5) Uani 0.61(2) 1 d P . . H10C H 0.600(3) 0.310(2) 0.2271(15) 0.025 Uiso 1 1 d . . . B11 B 0.4752(3) 0.5024(3) 0.29008(16) 0.0207(5) Uani 0.61(2) 1 d P . . C11C C 0.4752(3) 0.5024(3) 0.29008(16) 0.0207(5) Uani 0.39(2) 1 d P . . H11C H 0.606(3) 0.499(2) 0.3139(15) 0.025 Uiso 1 1 d . . . B12 B 0.2622(4) 0.5770(3) 0.34790(16) 0.0209(5) Uani 1 1 d . . . H12C H 0.283(3) 0.613(2) 0.4057(14) 0.025 Uiso 1 1 d . . . B13 B 0.0478(4) 0.5133(3) 0.34752(16) 0.0185(5) Uani 1 1 d . . . H13C H -0.069(3) 0.528(2) 0.3993(14) 0.022 Uiso 1 1 d . . . Co14 Co 0.31221(4) 0.35089(3) 0.359365(17) 0.01553(8) Uani 1 1 d . . . C11 C 0.1263(3) 0.8593(2) 0.08122(13) 0.0179(4) Uani 1 1 d . . . C12 C 0.2764(3) 0.7692(2) 0.03714(13) 0.0183(4) Uani 1 1 d . . . H12 H 0.4163 0.7776 0.0262 0.022 Uiso 1 1 calc R . . C13 C 0.1884(3) 0.6738(2) 0.00482(13) 0.0187(4) Uani 1 1 d . . . H13 H 0.2563 0.6030 -0.0321 0.022 Uiso 1 1 calc R . . C14 C -0.0123(3) 0.6957(2) 0.03450(13) 0.0180(4) Uani 1 1 d . . . H14 H -0.1094 0.6424 0.0225 0.022 Uiso 1 1 calc R . . C15 C -0.0538(3) 0.8139(2) 0.07964(13) 0.0189(4) Uani 1 1 d . . . C16 C -0.2311(3) 0.8859(2) 0.11840(14) 0.0225(5) Uani 1 1 d . . . H16 H -0.3502 0.8550 0.1196 0.027 Uiso 1 1 calc R . . C17 C -0.2228(3) 1.0004(2) 0.15346(14) 0.0249(5) Uani 1 1 d . . . H17 H -0.3403 1.0525 0.1770 0.030 Uiso 1 1 calc R . . C18 C -0.0440(4) 1.0452(2) 0.15627(14) 0.0253(5) Uani 1 1 d . . . H18 H -0.0454 1.1245 0.1827 0.030 Uiso 1 1 calc R . . C19 C 0.1288(3) 0.9766(2) 0.12177(14) 0.0221(5) Uani 1 1 d . . . H19 H 0.2473 1.0062 0.1247 0.026 Uiso 1 1 calc R . . C141 C 0.2737(3) 0.1549(2) 0.43614(13) 0.0195(5) Uani 1 1 d . . . C142 C 0.2085(3) 0.2706(2) 0.48210(13) 0.0213(5) Uani 1 1 d . . . H142 H 0.0737 0.3006 0.5086 0.026 Uiso 1 1 calc R . . C143 C 0.3731(3) 0.3287(2) 0.48883(13) 0.0206(5) Uani 1 1 d . . . H143 H 0.3726 0.4082 0.5203 0.025 Uiso 1 1 calc R . . C144 C 0.5368(3) 0.2579(2) 0.44285(13) 0.0207(5) Uani 1 1 d . . . H144 H 0.6711 0.2783 0.4363 0.025 Uiso 1 1 calc R . . C145 C 0.4795(3) 0.1460(2) 0.41196(14) 0.0195(4) Uani 1 1 d . . . C146 C 0.5844(3) 0.0378(2) 0.36709(14) 0.0224(5) Uani 1 1 d . . . H146 H 0.7195 0.0312 0.3505 0.027 Uiso 1 1 calc R . . C147 C 0.4867(4) -0.0566(2) 0.34828(14) 0.0255(5) Uani 1 1 d . . . H147 H 0.5566 -0.1314 0.3198 0.031 Uiso 1 1 calc R . . C148 C 0.2812(3) -0.0465(2) 0.37019(14) 0.0251(5) Uani 1 1 d . . . H148 H 0.2185 -0.1135 0.3547 0.030 Uiso 1 1 calc R . . C149 C 0.1741(3) 0.0564(2) 0.41253(13) 0.0218(5) Uani 1 1 d . . . H149 H 0.0379 0.0628 0.4260 0.026 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.01658(15) 0.01536(15) 0.01072(14) -0.00171(12) -0.00160(11) -0.00303(11) C2 0.0155(10) 0.0212(11) 0.0162(10) -0.0030(9) 0.0008(8) -0.0051(8) B3 0.0181(11) 0.0176(11) 0.0124(11) -0.0027(10) -0.0023(9) -0.0043(9) B4 0.0182(11) 0.0221(12) 0.0141(11) -0.0039(10) -0.0004(9) -0.0022(10) B5 0.0173(11) 0.0241(13) 0.0184(12) 0.0012(11) -0.0033(10) -0.0076(10) B6 0.0241(12) 0.0188(12) 0.0138(11) 0.0003(10) -0.0040(10) -0.0096(10) B7 0.0245(12) 0.0182(12) 0.0138(11) -0.0051(10) -0.0008(10) -0.0044(10) B8 0.0191(11) 0.0186(12) 0.0147(11) -0.0025(10) -0.0025(9) -0.0058(10) B9 0.0219(12) 0.0178(12) 0.0156(11) -0.0043(10) -0.0009(10) -0.0028(10) B10 0.0205(11) 0.0265(13) 0.0152(11) -0.0013(10) -0.0019(9) -0.0056(10) C10 0.0205(11) 0.0265(13) 0.0152(11) -0.0013(10) -0.0019(9) -0.0056(10) B11 0.0166(11) 0.0217(12) 0.0225(12) 0.0017(10) -0.0017(10) -0.0062(9) C11C 0.0166(11) 0.0217(12) 0.0225(12) 0.0017(10) -0.0017(10) -0.0062(9) B12 0.0330(14) 0.0175(12) 0.0147(11) -0.0016(10) -0.0067(11) -0.0091(11) B13 0.0224(12) 0.0192(12) 0.0126(11) -0.0015(10) -0.0013(9) -0.0024(10) Co14 0.01853(15) 0.01631(15) 0.01181(15) -0.00077(12) -0.00288(11) -0.00444(11) C11 0.0225(10) 0.0168(10) 0.0124(10) 0.0037(9) -0.0023(8) -0.0045(9) C12 0.0214(10) 0.0205(11) 0.0112(9) 0.0025(9) 0.0001(8) -0.0056(9) C13 0.0239(11) 0.0200(11) 0.0110(10) -0.0004(9) -0.0016(8) -0.0042(9) C14 0.0213(11) 0.0221(11) 0.0105(9) -0.0008(9) -0.0037(8) -0.0048(9) C15 0.0237(11) 0.0183(10) 0.0127(10) 0.0016(9) -0.0045(9) -0.0024(9) C16 0.0224(11) 0.0234(11) 0.0183(11) 0.0008(10) -0.0008(9) -0.0015(9) C17 0.0303(12) 0.0222(11) 0.0153(11) 0.0010(10) 0.0013(9) 0.0040(10) C18 0.0416(14) 0.0162(11) 0.0161(11) -0.0018(9) -0.0026(10) -0.0027(10) C19 0.0326(12) 0.0178(11) 0.0172(11) -0.0015(9) -0.0037(9) -0.0085(9) C141 0.0265(11) 0.0182(11) 0.0113(10) 0.0033(9) -0.0014(9) -0.0043(9) C142 0.0286(12) 0.0230(11) 0.0102(10) 0.0020(9) -0.0014(9) -0.0050(9) C143 0.0282(12) 0.0229(11) 0.0114(10) -0.0010(9) -0.0054(9) -0.0070(9) C144 0.0234(11) 0.0231(11) 0.0148(10) 0.0004(9) -0.0067(9) -0.0038(9) C145 0.0234(11) 0.0202(11) 0.0132(10) 0.0019(9) -0.0065(9) -0.0029(9) C146 0.0251(11) 0.0223(11) 0.0158(11) -0.0007(10) -0.0030(9) 0.0015(9) C147 0.0378(13) 0.0188(11) 0.0186(11) -0.0041(10) -0.0029(10) -0.0020(10) C148 0.0401(14) 0.0187(11) 0.0186(11) -0.0002(10) -0.0054(10) -0.0113(10) C149 0.0296(12) 0.0198(11) 0.0160(10) 0.0045(9) -0.0044(9) -0.0103(9) _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 C12 2.041(2) . ? Co1 C13 2.055(2) . ? Co1 C14 2.074(2) . ? Co1 C11 2.140(2) . ? Co1 B4 2.155(3) . ? Co1 B7 2.160(2) . ? Co1 C2 2.160(2) . ? Co1 C15 2.162(2) . ? Co1 B6 2.162(2) . ? Co1 B3 2.163(2) . ? Co1 B5 2.170(2) . ? C2 B7 1.678(3) . ? C2 B3 1.679(3) . ? C2 B8 1.692(3) . ? C2 B13 1.701(3) . ? C2 H2C 0.99(2) . ? B3 B9 1.758(3) . ? B3 B4 1.774(3) . ? B3 B8 1.781(3) . ? B3 H3C 1.02(2) . ? B4 B10 1.724(3) . ? B4 B9 1.771(3) . ? B4 B5 1.778(3) . ? B4 H4C 1.05(2) . ? B5 B10 1.716(3) . ? B5 B11 1.748(3) . ? B5 B6 1.756(4) . ? B5 H5C 1.06(2) . ? B6 B11 1.733(3) . ? B6 B7 1.782(4) . ? B6 B12 1.783(3) . ? B6 H6C 1.11(2) . ? B7 B12 1.752(3) . ? B7 B13 1.772(3) . ? B7 H7C 1.11(2) . ? B8 B13 1.760(3) . ? B8 B9 1.765(3) . ? B8 Co14 2.161(2) . ? B8 H8C 1.09(2) . ? B9 B10 1.732(3) . ? B9 Co14 2.173(2) . ? B9 H9C 1.08(2) . ? B10 B11 1.655(3) . ? B10 Co14 2.168(2) . ? B10 H10C 0.98(2) . ? B11 B12 1.759(4) . ? B11 Co14 2.148(2) . ? B11 H11C 1.02(2) . ? B12 B13 1.759(4) . ? B12 Co14 2.152(3) . ? B12 H12C 1.06(2) . ? B13 Co14 2.157(2) . ? B13 H13C 1.10(2) . ? Co14 C142 2.054(2) . ? Co14 C143 2.061(2) . ? Co14 C144 2.072(2) . ? Co14 C141 2.125(2) . ? Co14 C145 2.145(2) . ? C11 C19 1.425(3) . ? C11 C12 1.430(3) . ? C11 C15 1.437(3) . ? C12 C13 1.423(3) . ? C12 H12 1.0000 . ? C13 C14 1.422(3) . ? C13 H13 1.0000 . ? C14 C15 1.436(3) . ? C14 H14 1.0000 . ? C15 C16 1.429(3) . ? C16 C17 1.360(3) . ? C16 H16 0.9500 . ? C17 C18 1.429(3) . ? C17 H17 0.9500 . ? C18 C19 1.366(3) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C141 C142 1.429(3) . ? C141 C149 1.436(3) . ? C141 C145 1.446(3) . ? C142 C143 1.422(3) . ? C142 H142 1.0000 . ? C143 C144 1.412(3) . ? C143 H143 1.0000 . ? C144 C145 1.433(3) . ? C144 H144 1.0000 . ? C145 C146 1.416(3) . ? C146 C147 1.362(3) . ? C146 H146 0.9500 . ? C147 C148 1.436(3) . ? C147 H147 0.9500 . ? C148 C149 1.360(3) . ? C148 H148 0.9500 . ? C149 H149 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 Co1 C13 40.65(8) . . ? C12 Co1 C14 68.23(8) . . ? C13 Co1 C14 40.29(8) . . ? C12 Co1 C11 39.92(8) . . ? C13 Co1 C11 66.75(8) . . ? C14 Co1 C11 66.74(8) . . ? C12 Co1 B4 107.60(9) . . ? C13 Co1 B4 89.46(9) . . ? C14 Co1 B4 109.63(9) . . ? C11 Co1 B4 147.36(9) . . ? C12 Co1 B7 130.80(9) . . ? C13 Co1 B7 162.40(9) . . ? C14 Co1 B7 127.02(9) . . ? C11 Co1 B7 97.89(9) . . ? B4 Co1 B7 107.99(9) . . ? C12 Co1 C2 164.35(9) . . ? C13 Co1 C2 136.38(8) . . ? C14 Co1 C2 101.41(8) . . ? C11 Co1 C2 125.93(8) . . ? B4 Co1 C2 86.70(9) . . ? B7 Co1 C2 45.71(9) . . ? C12 Co1 C15 66.83(8) . . ? C13 Co1 C15 66.41(8) . . ? C14 Co1 C15 39.57(8) . . ? C11 Co1 C15 39.03(8) . . ? B4 Co1 C15 149.19(9) . . ? B7 Co1 C15 96.34(9) . . ? C2 Co1 C15 97.64(8) . . ? C12 Co1 B6 99.37(9) . . ? C13 Co1 B6 136.60(9) . . ? C14 Co1 B6 159.48(9) . . ? C11 Co1 B6 93.15(9) . . ? B4 Co1 B6 89.41(9) . . ? B7 Co1 B6 48.71(9) . . ? C2 Co1 B6 86.83(9) . . ? C15 Co1 B6 121.19(9) . . ? C12 Co1 B3 142.07(9) . . ? C13 Co1 B3 103.40(9) . . ? C14 Co1 B3 90.90(9) . . ? C11 Co1 B3 155.30(9) . . ? B4 Co1 B3 48.51(9) . . ? B7 Co1 B3 87.12(9) . . ? C2 Co1 B3 45.69(9) . . ? C15 Co1 B3 116.53(9) . . ? B6 Co1 B3 107.94(9) . . ? C12 Co1 B5 88.88(9) . . ? C13 Co1 B5 103.79(9) . . ? C14 Co1 B5 142.95(9) . . ? C11 Co1 B5 113.70(9) . . ? B4 Co1 B5 48.55(9) . . ? B7 Co1 B5 90.02(10) . . ? C2 Co1 B5 105.74(9) . . ? C15 Co1 B5 152.56(9) . . ? B6 Co1 B5 47.84(10) . . ? B3 Co1 B5 90.36(9) . . ? B7 C2 B3 125.15(17) . . ? B7 C2 B8 117.93(17) . . ? B3 C2 B8 63.80(14) . . ? B7 C2 B13 63.24(14) . . ? B3 C2 B13 118.83(17) . . ? B8 C2 B13 62.52(13) . . ? B7 C2 Co1 67.14(11) . . ? B3 C2 Co1 67.26(11) . . ? B8 C2 Co1 119.28(14) . . ? B13 C2 Co1 119.23(14) . . ? B7 C2 H2C 112.4(13) . . ? B3 C2 H2C 113.5(13) . . ? B8 C2 H2C 115.9(13) . . ? B13 C2 H2C 114.7(13) . . ? Co1 C2 H2C 115.1(12) . . ? C2 B3 B9 107.83(16) . . ? C2 B3 B4 118.12(17) . . ? B9 B3 B4 60.18(14) . . ? C2 B3 B8 58.46(13) . . ? B9 B3 B8 59.83(13) . . ? B4 B3 B8 112.45(17) . . ? C2 B3 Co1 67.04(11) . . ? B9 B3 Co1 112.65(14) . . ? B4 B3 Co1 65.48(11) . . ? B8 B3 Co1 114.93(14) . . ? C2 B3 H3C 116.4(12) . . ? B9 B3 H3C 120.2(12) . . ? B4 B3 H3C 120.9(12) . . ? B8 B3 H3C 114.1(12) . . ? Co1 B3 H3C 120.4(12) . . ? B10 B4 B9 59.40(13) . . ? B10 B4 B3 108.77(17) . . ? B9 B4 B3 59.47(14) . . ? B10 B4 B5 58.66(14) . . ? B9 B4 B5 111.28(17) . . ? B3 B4 B5 119.87(18) . . ? B10 B4 Co1 109.94(15) . . ? B9 B4 Co1 112.52(15) . . ? B3 B4 Co1 66.01(11) . . ? B5 B4 Co1 66.18(12) . . ? B10 B4 H4C 121.4(11) . . ? B9 B4 H4C 119.5(11) . . ? B3 B4 H4C 118.3(11) . . ? B5 B4 H4C 116.1(11) . . ? Co1 B4 H4C 119.7(11) . . ? B10 B5 B11 57.08(13) . . ? B10 B5 B6 107.68(17) . . ? B11 B5 B6 59.26(14) . . ? B10 B5 B4 59.09(14) . . ? B11 B5 B4 108.25(17) . . ? B6 B5 B4 118.44(18) . . ? B10 B5 Co1 109.56(14) . . ? B11 B5 Co1 110.45(15) . . ? B6 B5 Co1 65.83(11) . . ? B4 B5 Co1 65.27(11) . . ? B10 B5 H5C 118.0(12) . . ? B11 B5 H5C 116.6(12) . . ? B6 B5 H5C 118.4(12) . . ? B4 B5 H5C 119.7(12) . . ? Co1 B5 H5C 125.6(12) . . ? B11 B6 B5 60.14(14) . . ? B11 B6 B7 109.02(17) . . ? B5 B6 B7 119.85(17) . . ? B11 B6 B12 60.02(14) . . ? B5 B6 B12 112.85(18) . . ? B7 B6 B12 58.86(14) . . ? B11 B6 Co1 111.47(15) . . ? B5 B6 Co1 66.33(11) . . ? B7 B6 Co1 65.59(11) . . ? B12 B6 Co1 112.50(14) . . ? B11 B6 H6C 123.5(11) . . ? B5 B6 H6C 118.3(11) . . ? B7 B6 H6C 115.0(11) . . ? B12 B6 H6C 118.3(11) . . ? Co1 B6 H6C 117.9(11) . . ? C2 B7 B12 108.61(17) . . ? C2 B7 B13 59.01(13) . . ? B12 B7 B13 59.88(14) . . ? C2 B7 B6 118.24(18) . . ? B12 B7 B6 60.58(14) . . ? B13 B7 B6 112.71(18) . . ? C2 B7 Co1 67.15(11) . . ? B12 B7 Co1 113.90(15) . . ? B13 B7 Co1 115.89(14) . . ? B6 B7 Co1 65.69(11) . . ? C2 B7 H7C 115.2(11) . . ? B12 B7 H7C 121.5(11) . . ? B13 B7 H7C 115.0(11) . . ? B6 B7 H7C 121.0(11) . . ? Co1 B7 H7C 117.7(11) . . ? C2 B8 B13 58.99(13) . . ? C2 B8 B9 106.93(17) . . ? B13 B8 B9 119.46(18) . . ? C2 B8 B3 57.75(13) . . ? B13 B8 B3 110.47(17) . . ? B9 B8 B3 59.44(13) . . ? C2 B8 Co14 109.10(14) . . ? B13 B8 Co14 65.82(11) . . ? B9 B8 Co14 66.32(11) . . ? B3 B8 Co14 112.48(14) . . ? C2 B8 H8C 120.3(11) . . ? B13 B8 H8C 115.2(12) . . ? B9 B8 H8C 120.5(11) . . ? B3 B8 H8C 119.3(11) . . ? Co14 B8 H8C 121.5(11) . . ? B10 B9 B3 109.11(18) . . ? B10 B9 B8 118.86(18) . . ? B3 B9 B8 60.73(13) . . ? B10 B9 B4 58.94(14) . . ? B3 B9 B4 60.35(13) . . ? B8 B9 B4 113.36(17) . . ? B10 B9 Co14 66.35(11) . . ? B3 B9 Co14 112.89(14) . . ? B8 B9 Co14 65.62(11) . . ? B4 B9 Co14 114.41(15) . . ? B10 B9 H9C 118.3(11) . . ? B3 B9 H9C 120.5(11) . . ? B8 B9 H9C 116.4(12) . . ? B4 B9 H9C 118.3(12) . . ? Co14 B9 H9C 117.8(11) . . ? B11 B10 B5 62.45(14) . . ? B11 B10 B4 115.46(18) . . ? B5 B10 B4 62.25(14) . . ? B11 B10 B9 122.39(18) . . ? B5 B10 B9 116.35(17) . . ? B4 B10 B9 61.66(14) . . ? B11 B10 Co14 66.82(11) . . ? B5 B10 Co14 118.33(15) . . ? B4 B10 Co14 116.77(14) . . ? B9 B10 Co14 66.63(11) . . ? B11 B10 H10C 116.0(13) . . ? B5 B10 H10C 114.7(13) . . ? B4 B10 H10C 115.4(13) . . ? B9 B10 H10C 114.6(13) . . ? Co14 B10 H10C 117.6(13) . . ? B10 B11 B6 111.67(18) . . ? B10 B11 B5 60.48(14) . . ? B6 B11 B5 60.61(14) . . ? B10 B11 B12 120.89(18) . . ? B6 B11 B12 61.40(14) . . ? B5 B11 B12 114.45(18) . . ? B10 B11 Co14 68.09(11) . . ? B6 B11 Co14 115.62(14) . . ? B5 B11 Co14 117.82(15) . . ? B12 B11 Co14 65.97(11) . . ? B10 B11 H11C 115.0(13) . . ? B6 B11 H11C 119.5(12) . . ? B5 B11 H11C 115.6(13) . . ? B12 B11 H11C 117.6(13) . . ? Co14 B11 H11C 116.2(13) . . ? B7 B12 B11 109.23(17) . . ? B7 B12 B13 60.62(14) . . ? B11 B12 B13 119.15(18) . . ? B7 B12 B6 60.56(14) . . ? B11 B12 B6 58.58(14) . . ? B13 B12 B6 113.33(17) . . ? B7 B12 Co14 112.66(14) . . ? B11 B12 Co14 65.76(11) . . ? B13 B12 Co14 66.06(11) . . ? B6 B12 Co14 113.24(15) . . ? B7 B12 H12C 123.6(12) . . ? B11 B12 H12C 116.5(12) . . ? B13 B12 H12C 116.2(12) . . ? B6 B12 H12C 120.8(12) . . ? Co14 B12 H12C 115.0(12) . . ? C2 B13 B12 107.26(17) . . ? C2 B13 B8 58.49(13) . . ? B12 B13 B8 119.21(18) . . ? C2 B13 B7 57.75(13) . . ? B12 B13 B7 59.50(14) . . ? B8 B13 B7 109.66(17) . . ? C2 B13 Co14 108.93(14) . . ? B12 B13 Co14 65.76(12) . . ? B8 B13 Co14 66.07(11) . . ? B7 B13 Co14 111.60(15) . . ? C2 B13 H13C 117.6(11) . . ? B12 B13 H13C 120.9(11) . . ? B8 B13 H13C 116.5(11) . . ? B7 B13 H13C 116.7(11) . . ? Co14 B13 H13C 125.3(11) . . ? C142 Co14 C143 40.44(8) . . ? C142 Co14 C144 68.08(9) . . ? C143 Co14 C144 39.97(8) . . ? C142 Co14 C141 39.93(8) . . ? C143 Co14 C141 66.68(8) . . ? C144 Co14 C141 67.10(8) . . ? C142 Co14 C145 67.10(9) . . ? C143 Co14 C145 66.31(8) . . ? C144 Co14 C145 39.69(8) . . ? C141 Co14 C145 39.58(8) . . ? C142 Co14 B11 143.04(9) . . ? C143 Co14 B11 104.63(9) . . ? C144 Co14 B11 91.60(9) . . ? C141 Co14 B11 155.91(9) . . ? C145 Co14 B11 116.47(9) . . ? C142 Co14 B12 107.83(9) . . ? C143 Co14 B12 89.48(9) . . ? C144 Co14 B12 108.83(9) . . ? C141 Co14 B12 147.62(9) . . ? C145 Co14 B12 148.47(9) . . ? B11 Co14 B12 48.28(10) . . ? C142 Co14 B13 88.75(9) . . ? C143 Co14 B13 103.01(9) . . ? C144 Co14 B13 141.59(9) . . ? C141 Co14 B13 114.02(9) . . ? C145 Co14 B13 153.30(9) . . ? B11 Co14 B13 89.56(9) . . ? B12 Co14 B13 48.18(10) . . ? C142 Co14 B8 98.61(9) . . ? C143 Co14 B8 135.51(9) . . ? C144 Co14 B8 159.75(9) . . ? C141 Co14 B8 92.82(9) . . ? C145 Co14 B8 121.87(9) . . ? B11 Co14 B8 107.44(9) . . ? B12 Co14 B8 89.46(9) . . ? B13 Co14 B8 48.12(9) . . ? C142 Co14 B10 163.78(9) . . ? C143 Co14 B10 136.20(9) . . ? C144 Co14 B10 101.15(9) . . ? C141 Co14 B10 125.49(9) . . ? C145 Co14 B10 96.81(9) . . ? B11 Co14 B10 45.09(9) . . ? B12 Co14 B10 86.85(10) . . ? B13 Co14 B10 106.55(9) . . ? B8 Co14 B10 88.13(9) . . ? C19 C11 C12 132.2(2) . . ? C19 C11 C15 120.0(2) . . ? C12 C11 C15 107.77(18) . . ? C19 C11 Co1 128.41(15) . . ? C12 C11 Co1 66.29(11) . . ? C15 C11 Co1 71.28(12) . . ? C13 C12 C11 108.06(19) . . ? C13 C12 Co1 70.22(12) . . ? C11 C12 Co1 73.79(12) . . ? C13 C12 H12 125.9 . . ? C11 C12 H12 125.9 . . ? Co1 C12 H12 125.9 . . ? C14 C13 C12 108.44(19) . . ? C14 C13 Co1 70.56(12) . . ? C12 C13 Co1 69.13(11) . . ? C14 C13 H13 125.8 . . ? C12 C13 H13 125.8 . . ? Co1 C13 H13 125.8 . . ? C13 C14 C15 107.90(18) . . ? C13 C14 Co1 69.14(11) . . ? C15 C14 Co1 73.50(12) . . ? C13 C14 H14 126.0 . . ? C15 C14 H14 126.0 . . ? Co1 C14 H14 126.0 . . ? C16 C15 C14 132.0(2) . . ? C16 C15 C11 120.4(2) . . ? C14 C15 C11 107.60(18) . . ? C16 C15 Co1 129.14(15) . . ? C14 C15 Co1 66.93(11) . . ? C11 C15 Co1 69.69(11) . . ? C17 C16 C15 117.5(2) . . ? C17 C16 H16 121.3 . . ? C15 C16 H16 121.3 . . ? C16 C17 C18 122.4(2) . . ? C16 C17 H17 118.8 . . ? C18 C17 H17 118.8 . . ? C19 C18 C17 121.5(2) . . ? C19 C18 H18 119.2 . . ? C17 C18 H18 119.2 . . ? C18 C19 C11 118.1(2) . . ? C18 C19 H19 120.9 . . ? C11 C19 H19 120.9 . . ? C142 C141 C149 132.2(2) . . ? C142 C141 C145 107.75(19) . . ? C149 C141 C145 120.0(2) . . ? C142 C141 Co14 67.35(12) . . ? C149 C141 Co14 126.94(15) . . ? C145 C141 Co14 70.96(12) . . ? C143 C142 C141 107.6(2) . . ? C143 C142 Co14 70.03(12) . . ? C141 C142 Co14 72.72(12) . . ? C143 C142 H142 126.1 . . ? C141 C142 H142 126.1 . . ? Co14 C142 H142 126.1 . . ? C144 C143 C142 109.12(19) . . ? C144 C143 Co14 70.44(12) . . ? C142 C143 Co14 69.52(11) . . ? C144 C143 H143 125.4 . . ? C142 C143 H143 125.4 . . ? Co14 C143 H143 125.4 . . ? C143 C144 C145 107.9(2) . . ? C143 C144 Co14 69.59(12) . . ? C145 C144 Co14 72.91(12) . . ? C143 C144 H144 126.0 . . ? C145 C144 H144 126.0 . . ? Co14 C144 H144 126.0 . . ? C146 C145 C144 132.6(2) . . ? C146 C145 C141 120.1(2) . . ? C144 C145 C141 107.37(19) . . ? C146 C145 Co14 129.03(15) . . ? C144 C145 Co14 67.39(12) . . ? C141 C145 Co14 69.46(12) . . ? C147 C146 C145 118.3(2) . . ? C147 C146 H146 120.8 . . ? C145 C146 H146 120.8 . . ? C146 C147 C148 122.0(2) . . ? C146 C147 H147 119.0 . . ? C148 C147 H147 119.0 . . ? C149 C148 C147 121.8(2) . . ? C149 C148 H148 119.1 . . ? C147 C148 H148 119.1 . . ? C148 C149 C141 117.8(2) . . ? C148 C149 H149 121.1 . . ? C141 C149 H149 121.1 . . ? _diffrn_measured_fraction_theta_max 0.924 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.547 _refine_diff_density_min -0.633 _refine_diff_density_rms 0.092 # Attachment '- Compound 4.cif' data_amm2214 _database_code_depnum_ccdc_archive 'CCDC 893448' #TrackingRef '- Compound 4.cif' _audit_update_record ; 2012-06-28 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H26 B10 Co2' _chemical_formula_sum 'C14 H26 B10 Co2' _chemical_formula_weight 420.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.756(3) _cell_length_b 12.979(4) _cell_length_c 13.306(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.352(11) _cell_angle_gamma 90.00 _cell_volume 1846.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1626 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 22.52 _exptl_crystal_description plate _exptl_crystal_colour dark_red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856 _exptl_absorpt_coefficient_mu 1.790 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5345 _exptl_absorpt_correction_T_max 0.8138 _exptl_absorpt_process_details 'TWINABS (Bruker, 2004)' _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34379 _diffrn_reflns_av_R_equivalents 0.0872 _diffrn_reflns_av_sigmaI/netI 0.0938 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 24.78 _reflns_number_total 4086 _reflns_number_gt 2677 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4086 _refine_ls_number_parameters 249 _refine_ls_number_restraints 85 _refine_ls_R_factor_all 0.1125 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1681 _refine_ls_wR_factor_gt 0.1497 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_restrained_S_all 1.190 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.23698(8) 0.76578(8) 0.29821(8) 0.0239(3) Uani 1 1 d . F . C2 C 0.1265(7) 0.8649(5) 0.3866(5) 0.0227(17) Uani 1 1 d . F . B3 B 0.1159(9) 0.8941(7) 0.2613(7) 0.033(2) Uani 1 1 d . . . H3C H 0.1650 0.9649 0.2382 0.039 Uiso 1 1 calc R A 1 B4 B 0.0985(10) 0.7939(9) 0.1724(8) 0.052(3) Uani 1 1 d . F . H4C H 0.1355 0.8082 0.0983 0.063 Uiso 1 1 calc R B 1 B5 B 0.1030(9) 0.6670(8) 0.2099(8) 0.048(3) Uani 1 1 d . . . H5C H 0.1410 0.6110 0.1570 0.057 Uiso 1 1 calc R F . B6 B 0.1257(9) 0.6381(8) 0.3422(9) 0.050(3) Uani 1 1 d . F . H6 H 0.1769 0.5649 0.3639 0.060 Uiso 1 1 calc R C 1 B7 B 0.1451(8) 0.7411(7) 0.4303(6) 0.026(2) Uani 1 1 d . . . H7 H 0.2100 0.7273 0.5008 0.031 Uiso 1 1 calc R D 1 B8 B -0.0143(8) 0.9004(7) 0.3307(7) 0.026(2) Uani 1 1 d . F . H8C H -0.0604 0.9757 0.3443 0.031 Uiso 1 1 calc R E 1 C9 C -0.0313(9) 0.8555(8) 0.2098(8) 0.047(3) Uani 0.590(13) 1 d P F 1 B9 B -0.0313(9) 0.8555(8) 0.2098(8) 0.047(3) Uani 0.410(13) 1 d P F 2 H9 H -0.0886 0.9068 0.1550 0.057 Uiso 0.410(13) 1 calc PR F 2 C91 C -0.0979(12) 0.9241(11) 0.1386(10) 0.048(5) Uani 0.590(13) 1 d PU F 1 H91A H -0.1384 0.8845 0.0814 0.072 Uiso 0.590(13) 1 calc PR F 1 H91B H -0.0392 0.9736 0.1142 0.072 Uiso 0.590(13) 1 calc PR F 1 H91C H -0.1616 0.9613 0.1715 0.072 Uiso 0.590(13) 1 calc PR F 1 B10 B -0.0441(10) 0.7299(9) 0.1815(9) 0.061(4) Uani 1 1 d . F . H10 H -0.1098 0.7098 0.1130 0.073 Uiso 1 1 calc R G 1 B11 B -0.0262(9) 0.6377(8) 0.2793(9) 0.049(3) Uani 1 1 d . F . H11C H -0.0797 0.5641 0.2660 0.059 Uiso 1 1 calc R H 1 B12 B 0.0006(9) 0.6797(7) 0.4006(8) 0.044(3) Uani 0.590(13) 1 d PDU F 1 H12 H -0.0375 0.6281 0.4574 0.053 Uiso 0.590(13) 1 calc PR F 1 C12 C 0.0006(9) 0.6797(7) 0.4006(8) 0.044(3) Uani 0.410(13) 1 d PU F 2 C121 C -0.0360(16) 0.6079(13) 0.4728(13) 0.036(6) Uani 0.410(13) 1 d PDU F 2 H12A H -0.1226 0.6217 0.4852 0.054 Uiso 0.410(13) 1 calc PR F 2 H12B H 0.0191 0.6149 0.5362 0.054 Uiso 0.410(13) 1 calc PR F 2 H12C H -0.0298 0.5377 0.4466 0.054 Uiso 0.410(13) 1 calc PR F 2 B13 B 0.0015(8) 0.8111(6) 0.4317(7) 0.024(2) Uani 1 1 d . F . H13C H -0.0349 0.8344 0.5040 0.029 Uiso 1 1 calc R I 1 Co14 Co -0.13821(8) 0.76894(9) 0.31046(8) 0.0329(4) Uani 1 1 d . . . C21 C 0.1952(7) 0.9435(6) 0.4575(5) 0.040(2) Uani 1 1 d . . . H21A H 0.1342 0.9874 0.4867 0.059 Uiso 1 1 calc R F . H21B H 0.2489 0.9863 0.4196 0.059 Uiso 1 1 calc R . . H21C H 0.2467 0.9075 0.5119 0.059 Uiso 1 1 calc R . . C11 C 0.3772(8) 0.7010(7) 0.2312(7) 0.048(3) Uani 1 1 d D . . H11 H 0.3669 0.6450 0.1793 0.058 Uiso 1 1 calc R F . C12A C 0.3979(8) 0.6863(6) 0.3327(7) 0.044(2) Uani 1 1 d D F . H12X H 0.4066 0.6183 0.3682 0.053 Uiso 1 1 calc R . . C13 C 0.4101(7) 0.7842(8) 0.3789(6) 0.050(2) Uani 1 1 d DU . . H13 H 0.4289 0.7999 0.4526 0.060 Uiso 1 1 calc R F . C14 C 0.3939(8) 0.8542(6) 0.2991(8) 0.049(2) Uani 1 1 d DU F . H14 H 0.3971 0.9309 0.3058 0.058 Uiso 1 1 calc R . . C15 C 0.3772(8) 0.8015(8) 0.2111(8) 0.057(3) Uani 1 1 d D F . H15 H 0.3651 0.8329 0.1421 0.068 Uiso 1 1 calc R . . C141 C -0.2916(7) 0.8619(7) 0.3274(6) 0.043(2) Uani 1 1 d DU F . H141 H -0.2911 0.9384 0.3358 0.052 Uiso 1 1 calc R . . C142 C -0.3071(8) 0.8075(8) 0.2354(7) 0.055(3) Uani 1 1 d DU F . H142 H -0.3206 0.8392 0.1666 0.066 Uiso 1 1 calc R . . C143 C -0.3041(9) 0.7035(8) 0.2557(9) 0.082(4) Uani 1 1 d DU F . H143 H -0.3154 0.6470 0.2043 0.098 Uiso 1 1 calc R . . C144 C -0.2861(9) 0.6906(8) 0.3591(9) 0.075(3) Uani 1 1 d DU F . H144 H -0.2814 0.6233 0.3960 0.090 Uiso 1 1 calc R . . C145 C -0.2789(7) 0.7893(6) 0.4039(7) 0.042(2) Uani 1 1 d DU F . H145 H -0.2664 0.8042 0.4781 0.050 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0095(5) 0.0274(6) 0.0356(6) -0.0108(5) 0.0060(4) 0.0012(4) C2 0.019(4) 0.027(4) 0.024(4) -0.004(3) 0.011(4) -0.001(3) B3 0.019(5) 0.046(6) 0.033(5) 0.012(4) 0.002(5) 0.008(4) B4 0.031(6) 0.085(10) 0.044(7) -0.012(6) 0.018(5) 0.003(6) B5 0.019(5) 0.072(8) 0.054(7) -0.048(6) 0.011(5) -0.003(5) B6 0.018(5) 0.026(6) 0.107(10) -0.003(6) 0.014(6) 0.000(4) B7 0.020(4) 0.039(5) 0.020(4) 0.000(4) 0.005(4) -0.005(4) B8 0.012(4) 0.031(5) 0.036(5) -0.002(4) 0.004(4) 0.008(4) C9 0.019(6) 0.082(7) 0.040(6) -0.001(5) 0.005(5) 0.000(5) B9 0.019(6) 0.082(7) 0.040(6) -0.001(5) 0.005(5) 0.000(5) C91 0.042(8) 0.055(8) 0.047(8) -0.002(6) 0.007(7) 0.000(6) B10 0.008(4) 0.100(9) 0.076(9) -0.043(8) 0.010(6) 0.002(7) B11 0.014(5) 0.045(7) 0.090(9) -0.034(6) 0.014(6) -0.008(5) B12 0.025(5) 0.042(5) 0.066(6) -0.007(4) 0.004(4) -0.008(4) C12 0.025(5) 0.042(5) 0.066(6) -0.007(4) 0.004(4) -0.008(4) C121 0.033(9) 0.035(9) 0.042(9) 0.010(7) 0.014(7) -0.015(7) B13 0.014(5) 0.030(5) 0.029(5) -0.013(4) 0.002(4) 0.003(4) Co14 0.0098(6) 0.0465(8) 0.0430(7) -0.0197(6) 0.0052(5) -0.0001(5) C21 0.032(5) 0.039(5) 0.048(6) -0.015(4) 0.005(4) -0.006(4) C11 0.015(4) 0.069(7) 0.061(7) -0.026(5) 0.004(5) 0.002(5) C12A 0.013(4) 0.042(5) 0.082(7) 0.012(5) 0.022(5) 0.004(4) C13 0.016(4) 0.104(7) 0.027(4) -0.026(5) -0.006(4) 0.005(5) C14 0.016(4) 0.035(5) 0.097(7) -0.014(5) 0.016(5) 0.004(4) C15 0.021(5) 0.086(8) 0.065(7) 0.028(6) 0.015(5) 0.003(5) C141 0.010(4) 0.070(6) 0.049(5) -0.014(5) -0.001(4) 0.011(4) C142 0.018(4) 0.097(6) 0.049(5) -0.018(5) -0.006(4) 0.012(4) C143 0.021(5) 0.101(8) 0.124(8) -0.072(6) 0.014(6) -0.007(5) C144 0.031(5) 0.068(6) 0.131(8) -0.005(6) 0.030(6) -0.020(5) C145 0.022(4) 0.053(6) 0.052(5) 0.002(4) 0.019(4) 0.002(4) _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 C11 2.018(9) . ? Co1 C12A 2.024(8) . ? Co1 C15 2.054(9) . ? Co1 C14 2.040(9) . ? Co1 C13 2.058(8) . ? Co1 B7 2.134(8) . ? Co1 B3 2.137(9) . ? Co1 B6 2.163(10) . ? Co1 B4 2.145(12) . ? Co1 C2 2.182(7) . ? Co1 B5 2.174(9) . ? C2 C21 1.524(9) . ? C2 B13 1.682(11) . ? C2 B8 1.676(11) . ? C2 B3 1.702(11) . ? C2 B7 1.713(11) . ? B3 C9 1.729(13) . ? B3 B4 1.753(14) . ? B3 B8 1.763(11) . ? B3 H3C 1.1200 . ? B4 C9 1.729(14) . ? B4 B5 1.721(16) . ? B4 B10 1.760(14) . ? B4 H4C 1.1200 . ? B5 B10 1.783(14) . ? B5 B11 1.791(14) . ? B5 B6 1.790(15) . ? B5 H5C 1.1200 . ? B6 B12 1.713(13) . ? B6 B11 1.751(12) . ? B6 B7 1.774(13) . ? B6 H6 1.1200 . ? B7 B12 1.752(12) . ? B7 B13 1.793(11) . ? B7 H7 1.1200 . ? B8 C9 1.702(13) . ? B8 B13 1.768(12) . ? B8 Co14 2.164(9) . ? B8 H8C 1.1200 . ? C9 C91 1.434(15) . ? C9 B10 1.675(15) . ? C9 Co14 2.172(10) . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? B10 B11 1.762(17) . ? B10 Co14 2.147(10) . ? B10 H10 1.1200 . ? B11 B12 1.698(14) . ? B11 Co14 2.153(10) . ? B11 H11C 1.1200 . ? B12 B13 1.755(13) . ? B12 Co14 2.148(10) . ? B12 H12 1.1200 . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? B13 Co14 2.150(8) . ? B13 H13C 1.1200 . ? Co14 C142 2.036(9) . ? Co14 C143 2.037(10) . ? Co14 C144 2.052(10) . ? Co14 C141 2.076(8) . ? Co14 C145 2.079(8) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C11 C15 1.331(13) . ? C11 C12A 1.359(10) . ? C11 H11 1.0000 . ? C12A C13 1.412(9) . ? C12A H12X 1.0000 . ? C13 C14 1.393(10) . ? C13 H13 1.0000 . ? C14 C15 1.351(10) . ? C14 H14 1.0000 . ? C15 H15 1.0000 . ? C141 C145 1.383(10) . ? C141 C142 1.406(11) . ? C141 H141 1.0000 . ? C142 C143 1.377(11) . ? C142 H142 1.0000 . ? C143 C144 1.379(11) . ? C143 H143 1.0000 . ? C144 C145 1.412(10) . ? C144 H144 1.0000 . ? C145 H145 1.0000 . ? 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 C11 Co1 C12A 39.3(3) . . ? C11 Co1 C15 38.1(4) . . ? C12A Co1 C15 65.2(4) . . ? C11 Co1 C14 65.1(3) . . ? C12A Co1 C14 66.3(3) . . ? C15 Co1 C14 38.5(3) . . ? C11 Co1 C13 66.6(3) . . ? C12A Co1 C13 40.5(3) . . ? C15 Co1 C13 65.8(4) . . ? C14 Co1 C13 39.8(3) . . ? C11 Co1 B7 137.6(4) . . ? C12A Co1 B7 101.5(4) . . ? C15 Co1 B7 159.2(4) . . ? C14 Co1 B7 122.6(4) . . ? C13 Co1 B7 93.6(3) . . ? C11 Co1 B3 133.5(4) . . ? C12A Co1 B3 159.0(4) . . ? C15 Co1 B3 99.3(4) . . ? C14 Co1 B3 92.6(4) . . ? C13 Co1 B3 121.5(4) . . ? B7 Co1 B3 88.9(3) . . ? C11 Co1 B6 105.3(4) . . ? C12A Co1 B6 91.9(4) . . ? C15 Co1 B6 142.1(4) . . ? C14 Co1 B6 155.7(4) . . ? C13 Co1 B6 116.3(4) . . ? B7 Co1 B6 48.8(4) . . ? B3 Co1 B6 108.5(4) . . ? C11 Co1 B4 102.4(4) . . ? C12A Co1 B4 140.1(4) . . ? C15 Co1 B4 90.7(4) . . ? C14 Co1 B4 114.3(4) . . ? C13 Co1 B4 153.8(4) . . ? B7 Co1 B4 108.8(4) . . ? B3 Co1 B4 48.3(4) . . ? B6 Co1 B4 89.1(4) . . ? C11 Co1 C2 164.2(3) . . ? C12A Co1 C2 132.9(3) . . ? C15 Co1 C2 130.5(4) . . ? C14 Co1 C2 99.5(3) . . ? C13 Co1 C2 99.5(3) . . ? B7 Co1 C2 46.8(3) . . ? B3 Co1 C2 46.4(3) . . ? B6 Co1 C2 87.4(3) . . ? B4 Co1 C2 87.0(3) . . ? C11 Co1 B5 89.9(4) . . ? C12A Co1 B5 108.7(4) . . ? C15 Co1 B5 108.2(4) . . ? C14 Co1 B5 146.5(4) . . ? C13 Co1 B5 149.1(4) . . ? B7 Co1 B5 90.9(4) . . ? B3 Co1 B5 89.1(4) . . ? B6 Co1 B5 48.7(4) . . ? B4 Co1 B5 47.0(4) . . ? C2 Co1 B5 105.7(3) . . ? C21 C2 B13 114.2(6) . . ? C21 C2 B8 116.3(6) . . ? B13 C2 B8 63.5(5) . . ? C21 C2 B3 115.6(6) . . ? B13 C2 B3 118.2(6) . . ? B8 C2 B3 62.9(5) . . ? C21 C2 B7 112.8(6) . . ? B13 C2 B7 63.8(4) . . ? B8 C2 B7 118.3(6) . . ? B3 C2 B7 122.2(6) . . ? C21 C2 Co1 118.2(5) . . ? B13 C2 Co1 116.8(4) . . ? B8 C2 Co1 116.2(5) . . ? B3 C2 Co1 65.4(4) . . ? B7 C2 Co1 65.1(3) . . ? C2 B3 C9 106.4(7) . . ? C2 B3 B4 119.1(7) . . ? C9 B3 B4 59.5(6) . . ? C2 B3 B8 57.8(5) . . ? C9 B3 B8 58.3(5) . . ? B4 B3 B8 110.9(7) . . ? C2 B3 Co1 68.2(4) . . ? C9 B3 Co1 111.9(6) . . ? B4 B3 Co1 66.1(5) . . ? B8 B3 Co1 114.5(6) . . ? C2 B3 H3C 118.0 . . ? C9 B3 H3C 124.7 . . ? B4 B3 H3C 116.2 . . ? B8 B3 H3C 122.1 . . ? Co1 B3 H3C 114.1 . . ? C9 B4 B5 110.9(8) . . ? C9 B4 B10 57.4(6) . . ? B5 B4 B10 61.6(6) . . ? C9 B4 B3 59.5(5) . . ? B5 B4 B3 121.1(8) . . ? B10 B4 B3 109.4(7) . . ? C9 B4 Co1 111.6(6) . . ? B5 B4 Co1 67.4(5) . . ? B10 B4 Co1 113.7(7) . . ? B3 B4 Co1 65.6(5) . . ? C9 B4 H4C 123.7 . . ? B5 B4 H4C 114.4 . . ? B10 B4 H4C 122.5 . . ? B3 B4 H4C 116.7 . . ? Co1 B4 H4C 115.6 . . ? B4 B5 B10 60.3(6) . . ? B4 B5 B11 110.7(7) . . ? B10 B5 B11 59.1(6) . . ? B4 B5 B6 118.8(7) . . ? B10 B5 B6 109.0(7) . . ? B11 B5 B6 58.6(6) . . ? B4 B5 Co1 65.6(5) . . ? B10 B5 Co1 111.3(6) . . ? B11 B5 Co1 110.6(6) . . ? B6 B5 Co1 65.3(4) . . ? B4 B5 H5C 116.1 . . ? B10 B5 H5C 122.7 . . ? B11 B5 H5C 123.0 . . ? B6 B5 H5C 117.6 . . ? Co1 B5 H5C 117.1 . . ? B12 B6 B11 58.7(5) . . ? B12 B6 B7 60.3(5) . . ? B11 B6 B7 110.7(7) . . ? B12 B6 B5 110.6(7) . . ? B11 B6 B5 60.8(6) . . ? B7 B6 B5 119.0(7) . . ? B12 B6 Co1 111.5(6) . . ? B11 B6 Co1 112.8(7) . . ? B7 B6 Co1 64.8(4) . . ? B5 B6 Co1 66.0(5) . . ? B12 B6 H6 122.6 . . ? B11 B6 H6 121.8 . . ? B7 B6 H6 116.8 . . ? B5 B6 H6 116.1 . . ? Co1 B6 H6 116.7 . . ? C2 B7 B12 106.4(6) . . ? C2 B7 B6 118.8(6) . . ? B12 B7 B6 58.1(5) . . ? C2 B7 B13 57.3(4) . . ? B12 B7 B13 59.3(5) . . ? B6 B7 B13 110.5(6) . . ? C2 B7 Co1 68.1(3) . . ? B12 B7 Co1 111.3(5) . . ? B6 B7 Co1 66.5(4) . . ? B13 B7 Co1 114.2(5) . . ? C2 B7 H7 118.1 . . ? B12 B7 H7 124.9 . . ? B6 B7 H7 116.7 . . ? B13 B7 H7 122.0 . . ? Co1 B7 H7 114.2 . . ? C2 B8 C9 108.8(6) . . ? C2 B8 B13 58.4(5) . . ? C9 B8 B13 119.0(7) . . ? C2 B8 B3 59.3(5) . . ? C9 B8 B3 59.8(5) . . ? B13 B8 B3 110.6(6) . . ? C2 B8 Co14 110.6(5) . . ? C9 B8 Co14 67.1(5) . . ? B13 B8 Co14 65.4(4) . . ? B3 B8 Co14 114.3(6) . . ? C2 B8 H8C 124.2 . . ? C9 B8 H8C 116.7 . . ? B13 B8 H8C 117.2 . . ? B3 B8 H8C 121.1 . . ? Co14 B8 H8C 115.5 . . ? C91 C9 B10 115.7(10) . . ? C91 C9 B8 113.9(9) . . ? B10 C9 B8 122.9(9) . . ? C91 C9 B4 117.2(9) . . ? B10 C9 B4 62.2(6) . . ? B8 C9 B4 115.1(7) . . ? C91 C9 B3 116.8(9) . . ? B10 C9 B3 114.8(8) . . ? B8 C9 B3 61.8(5) . . ? B4 C9 B3 60.9(6) . . ? C91 C9 Co14 118.0(8) . . ? B10 C9 Co14 66.4(5) . . ? B8 C9 Co14 66.6(5) . . ? B4 C9 Co14 116.0(7) . . ? B3 C9 Co14 115.5(6) . . ? C9 B10 B11 119.7(9) . . ? C9 B10 B4 60.4(6) . . ? B11 B10 B4 110.3(8) . . ? C9 B10 B5 110.4(8) . . ? B11 B10 B5 60.7(6) . . ? B4 B10 B5 58.1(6) . . ? C9 B10 Co14 68.0(5) . . ? B11 B10 Co14 66.0(5) . . ? B4 B10 Co14 115.8(6) . . ? B5 B10 Co14 115.1(7) . . ? C9 B10 H10 115.9 . . ? B11 B10 H10 116.8 . . ? B4 B10 H10 122.0 . . ? B5 B10 H10 122.1 . . ? Co14 B10 H10 113.2 . . ? B12 B11 B10 118.5(8) . . ? B12 B11 B6 59.6(6) . . ? B10 B11 B6 111.8(8) . . ? B12 B11 B5 111.2(7) . . ? B10 B11 B5 60.3(6) . . ? B6 B11 B5 60.7(6) . . ? B12 B11 Co14 66.6(5) . . ? B10 B11 Co14 65.6(5) . . ? B6 B11 Co14 114.7(6) . . ? B5 B11 Co14 114.5(7) . . ? B12 B11 H11C 116.9 . . ? B10 B11 H11C 116.8 . . ? B6 B11 H11C 120.9 . . ? B5 B11 H11C 121.0 . . ? Co14 B11 H11C 114.6 . . ? B11 B12 B6 61.8(6) . . ? B11 B12 B13 122.1(8) . . ? B6 B12 B13 115.4(7) . . ? B11 B12 B7 114.4(7) . . ? B6 B12 B7 61.6(5) . . ? B13 B12 B7 61.5(5) . . ? B11 B12 Co14 66.9(5) . . ? B6 B12 Co14 116.7(7) . . ? B13 B12 Co14 66.0(4) . . ? B7 B12 Co14 115.2(6) . . ? B11 B12 H12 114.4 . . ? B6 B12 H12 118.8 . . ? B13 B12 H12 114.5 . . ? B7 B12 H12 120.0 . . ? Co14 B12 H12 114.6 . . ? H12A C121 H12B 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C2 B13 B12 107.7(6) . . ? C2 B13 B8 58.0(4) . . ? B12 B13 B8 117.4(7) . . ? C2 B13 B7 59.0(5) . . ? B12 B13 B7 59.2(5) . . ? B8 B13 B7 109.6(6) . . ? C2 B13 Co14 111.0(5) . . ? B12 B13 Co14 65.8(4) . . ? B8 B13 Co14 66.2(4) . . ? B7 B13 Co14 113.2(5) . . ? C2 B13 H13C 124.3 . . ? B12 B13 H13C 118.1 . . ? B8 B13 H13C 117.6 . . ? B7 B13 H13C 121.9 . . ? Co14 B13 H13C 115.6 . . ? C142 Co14 C143 39.5(3) . . ? C142 Co14 C144 66.2(4) . . ? C143 Co14 C144 39.4(3) . . ? C142 Co14 C141 40.0(3) . . ? C143 Co14 C141 66.8(4) . . ? C144 Co14 C141 66.5(4) . . ? C142 Co14 C145 66.0(4) . . ? C143 Co14 C145 66.4(4) . . ? C144 Co14 C145 40.0(3) . . ? C141 Co14 C145 38.9(3) . . ? C142 Co14 B10 98.1(4) . . ? C143 Co14 B10 95.0(4) . . ? C144 Co14 B10 125.8(4) . . ? C141 Co14 B10 132.4(4) . . ? C145 Co14 B10 161.2(4) . . ? C142 Co14 B13 144.8(4) . . ? C143 Co14 B13 152.4(4) . . ? C144 Co14 B13 113.0(4) . . ? C141 Co14 B13 105.6(3) . . ? C145 Co14 B13 90.8(3) . . ? B10 Co14 B13 107.9(4) . . ? C142 Co14 B11 126.0(4) . . ? C143 Co14 B11 95.0(4) . . ? C144 Co14 B11 98.0(4) . . ? C141 Co14 B11 161.6(4) . . ? C145 Co14 B11 132.5(4) . . ? B10 Co14 B11 48.4(4) . . ? B13 Co14 B11 89.2(4) . . ? C142 Co14 B8 111.8(4) . . ? C143 Co14 B8 151.3(4) . . ? C144 Co14 B8 147.1(4) . . ? C141 Co14 B8 90.8(3) . . ? C145 Co14 B8 107.7(3) . . ? B10 Co14 B8 87.0(4) . . ? B13 Co14 B8 48.4(3) . . ? B11 Co14 B8 107.3(3) . . ? C142 Co14 B12 159.0(4) . . ? C143 Co14 B12 120.1(4) . . ? C144 Co14 B12 94.1(4) . . ? C141 Co14 B12 139.9(4) . . ? C145 Co14 B12 104.0(4) . . ? B10 Co14 B12 87.6(4) . . ? B13 Co14 B12 48.2(3) . . ? B11 Co14 B12 46.5(4) . . ? B8 Co14 B12 88.6(3) . . ? C142 Co14 C9 94.3(4) . . ? C143 Co14 C9 119.8(4) . . ? C144 Co14 C9 158.8(4) . . ? C141 Co14 C9 104.3(4) . . ? C145 Co14 C9 140.6(3) . . ? B10 Co14 C9 45.6(4) . . ? B13 Co14 C9 87.5(3) . . ? B11 Co14 C9 86.8(4) . . ? B8 Co14 C9 46.2(3) . . ? B12 Co14 C9 103.9(4) . . ? C2 C21 H21A 109.5 . . ? C2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C15 C11 C12A 109.5(8) . . ? C15 C11 Co1 72.4(6) . . ? C12A C11 Co1 70.6(5) . . ? C15 C11 H11 125.2 . . ? C12A C11 H11 125.2 . . ? Co1 C11 H11 125.2 . . ? C11 C12A C13 107.7(7) . . ? C11 C12A Co1 70.1(5) . . ? C13 C12A Co1 71.1(5) . . ? C11 C12A H12X 126.1 . . ? C13 C12A H12X 126.1 . . ? Co1 C12A H12X 126.1 . . ? C14 C13 C12A 104.9(7) . . ? C14 C13 Co1 69.4(5) . . ? C12A C13 Co1 68.5(5) . . ? C14 C13 H13 127.5 . . ? C12A C13 H13 127.5 . . ? Co1 C13 H13 127.5 . . ? C15 C14 C13 108.9(8) . . ? C15 C14 Co1 71.3(6) . . ? C13 C14 Co1 70.8(5) . . ? C15 C14 H14 125.5 . . ? C13 C14 H14 125.5 . . ? Co1 C14 H14 125.5 . . ? C11 C15 C14 109.0(9) . . ? C11 C15 Co1 69.5(6) . . ? C14 C15 Co1 70.2(6) . . ? C11 C15 H15 125.5 . . ? C14 C15 H15 125.5 . . ? Co1 C15 H15 125.5 . . ? C145 C141 C142 106.9(8) . . ? C145 C141 Co14 70.7(5) . . ? C142 C141 Co14 68.5(5) . . ? C145 C141 H141 126.5 . . ? C142 C141 H141 126.5 . . ? Co14 C141 H141 126.5 . . ? C143 C142 C141 108.9(9) . . ? C143 C142 Co14 70.3(6) . . ? C141 C142 Co14 71.5(5) . . ? C143 C142 H142 125.5 . . ? C141 C142 H142 125.5 . . ? Co14 C142 H142 125.5 . . ? C142 C143 C144 108.2(9) . . ? C142 C143 Co14 70.2(6) . . ? C144 C143 Co14 70.9(6) . . ? C142 C143 H143 125.9 . . ? C144 C143 H143 125.9 . . ? Co14 C143 H143 125.9 . . ? C143 C144 C145 107.8(9) . . ? C143 C144 Co14 69.7(6) . . ? C145 C144 Co14 71.0(5) . . ? C143 C144 H144 126.1 . . ? C145 C144 H144 126.1 . . ? Co14 C144 H144 126.1 . . ? C141 C145 C144 108.2(8) . . ? C141 C145 Co14 70.4(5) . . ? C144 C145 Co14 69.0(5) . . ? C141 C145 H145 125.9 . . ? C144 C145 H145 125.9 . . ? Co14 C145 H145 125.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Co1 C2 C21 -9.8(16) . . . . ? C12A Co1 C2 C21 43.8(7) . . . . ? C15 Co1 C2 C21 -48.4(7) . . . . ? C14 Co1 C2 C21 -22.6(6) . . . . ? C13 Co1 C2 C21 17.7(6) . . . . ? B7 Co1 C2 C21 103.7(7) . . . . ? B3 Co1 C2 C21 -107.1(7) . . . . ? B6 Co1 C2 C21 134.0(6) . . . . ? B4 Co1 C2 C21 -136.7(6) . . . . ? B5 Co1 C2 C21 179.7(6) . . . . ? C11 Co1 C2 B13 -152.1(12) . . . . ? C12A Co1 C2 B13 -98.5(6) . . . . ? C15 Co1 C2 B13 169.2(5) . . . . ? C14 Co1 C2 B13 -164.9(5) . . . . ? C13 Co1 C2 B13 -124.6(6) . . . . ? B7 Co1 C2 B13 -38.7(5) . . . . ? B3 Co1 C2 B13 110.5(7) . . . . ? B6 Co1 C2 B13 -8.3(6) . . . . ? B4 Co1 C2 B13 80.9(6) . . . . ? B5 Co1 C2 B13 37.4(6) . . . . ? C11 Co1 C2 B8 135.8(13) . . . . ? C12A Co1 C2 B8 -170.6(5) . . . . ? C15 Co1 C2 B8 97.1(6) . . . . ? C14 Co1 C2 B8 123.0(6) . . . . ? C13 Co1 C2 B8 163.3(5) . . . . ? B7 Co1 C2 B8 -110.8(6) . . . . ? B3 Co1 C2 B8 38.4(6) . . . . ? B6 Co1 C2 B8 -80.4(6) . . . . ? B4 Co1 C2 B8 8.8(6) . . . . ? B5 Co1 C2 B8 -34.7(6) . . . . ? C11 Co1 C2 B3 97.4(14) . . . . ? C12A Co1 C2 B3 151.0(5) . . . . ? C15 Co1 C2 B3 58.7(6) . . . . ? C14 Co1 C2 B3 84.6(5) . . . . ? C13 Co1 C2 B3 124.9(5) . . . . ? B7 Co1 C2 B3 -149.2(6) . . . . ? B6 Co1 C2 B3 -118.8(5) . . . . ? B4 Co1 C2 B3 -29.6(5) . . . . ? B5 Co1 C2 B3 -73.1(6) . . . . ? C11 Co1 C2 B7 -113.5(13) . . . . ? C12A Co1 C2 B7 -59.8(5) . . . . ? C15 Co1 C2 B7 -152.1(5) . . . . ? C14 Co1 C2 B7 -126.3(5) . . . . ? C13 Co1 C2 B7 -85.9(5) . . . . ? B3 Co1 C2 B7 149.2(6) . . . . ? B6 Co1 C2 B7 30.3(5) . . . . ? B4 Co1 C2 B7 119.6(5) . . . . ? B5 Co1 C2 B7 76.0(5) . . . . ? C21 C2 B3 C9 -141.6(7) . . . . ? B13 C2 B3 C9 -1.0(9) . . . . ? B8 C2 B3 C9 -33.7(6) . . . . ? B7 C2 B3 C9 74.2(9) . . . . ? Co1 C2 B3 C9 107.5(6) . . . . ? C21 C2 B3 B4 154.6(7) . . . . ? B13 C2 B3 B4 -64.8(9) . . . . ? B8 C2 B3 B4 -97.5(8) . . . . ? B7 C2 B3 B4 10.4(11) . . . . ? Co1 C2 B3 B4 43.7(7) . . . . ? C21 C2 B3 B8 -107.9(7) . . . . ? B13 C2 B3 B8 32.7(7) . . . . ? B7 C2 B3 B8 107.9(8) . . . . ? Co1 C2 B3 B8 141.2(5) . . . . ? C21 C2 B3 Co1 110.9(6) . . . . ? B13 C2 B3 Co1 -108.5(6) . . . . ? B8 C2 B3 Co1 -141.2(5) . . . . ? B7 C2 B3 Co1 -33.3(6) . . . . ? C11 Co1 B3 C2 -158.1(4) . . . . ? C12A Co1 B3 C2 -98.3(10) . . . . ? C15 Co1 B3 C2 -138.8(5) . . . . ? C14 Co1 B3 C2 -100.6(5) . . . . ? C13 Co1 B3 C2 -71.6(5) . . . . ? B7 Co1 B3 C2 21.9(4) . . . . ? B6 Co1 B3 C2 67.4(5) . . . . ? B4 Co1 B3 C2 138.7(7) . . . . ? B5 Co1 B3 C2 112.9(5) . . . . ? C11 Co1 B3 C9 102.3(7) . . . . ? C12A Co1 B3 C9 162.1(9) . . . . ? C15 Co1 B3 C9 121.6(6) . . . . ? C14 Co1 B3 C9 159.8(6) . . . . ? C13 Co1 B3 C9 -171.2(5) . . . . ? B7 Co1 B3 C9 -77.7(6) . . . . ? B6 Co1 B3 C9 -32.3(7) . . . . ? B4 Co1 B3 C9 39.0(6) . . . . ? C2 Co1 B3 C9 -99.6(7) . . . . ? B5 Co1 B3 C9 13.3(6) . . . . ? C11 Co1 B3 B4 63.3(7) . . . . ? C12A Co1 B3 B4 123.0(10) . . . . ? C15 Co1 B3 B4 82.5(6) . . . . ? C14 Co1 B3 B4 120.7(5) . . . . ? C13 Co1 B3 B4 149.8(5) . . . . ? B7 Co1 B3 B4 -116.7(5) . . . . ? B6 Co1 B3 B4 -71.3(6) . . . . ? C2 Co1 B3 B4 -138.7(7) . . . . ? B5 Co1 B3 B4 -25.8(5) . . . . ? C11 Co1 B3 B8 166.3(5) . . . . ? C12A Co1 B3 B8 -133.9(10) . . . . ? C15 Co1 B3 B8 -174.4(6) . . . . ? C14 Co1 B3 B8 -136.2(6) . . . . ? C13 Co1 B3 B8 -107.2(6) . . . . ? B7 Co1 B3 B8 -13.7(6) . . . . ? B6 Co1 B3 B8 31.7(7) . . . . ? B4 Co1 B3 B8 103.0(8) . . . . ? C2 Co1 B3 B8 -35.6(5) . . . . ? B5 Co1 B3 B8 77.3(6) . . . . ? C2 B3 B4 C9 92.7(9) . . . . ? B8 B3 B4 C9 28.8(7) . . . . ? Co1 B3 B4 C9 137.3(6) . . . . ? C2 B3 B4 B5 -4.6(12) . . . . ? C9 B3 B4 B5 -97.4(9) . . . . ? B8 B3 B4 B5 -68.5(10) . . . . ? Co1 B3 B4 B5 39.9(7) . . . . ? C2 B3 B4 B10 63.3(11) . . . . ? C9 B3 B4 B10 -29.4(8) . . . . ? B8 B3 B4 B10 -0.6(10) . . . . ? Co1 B3 B4 B10 107.9(8) . . . . ? C2 B3 B4 Co1 -44.6(6) . . . . ? C9 B3 B4 Co1 -137.3(6) . . . . ? B8 B3 B4 Co1 -108.5(6) . . . . ? C11 Co1 B4 C9 -177.4(7) . . . . ? C12A Co1 B4 C9 169.0(5) . . . . ? C15 Co1 B4 C9 -140.8(7) . . . . ? C14 Co1 B4 C9 -109.4(7) . . . . ? C13 Co1 B4 C9 -115.9(9) . . . . ? B7 Co1 B4 C9 31.7(8) . . . . ? B3 Co1 B4 C9 -38.9(6) . . . . ? B6 Co1 B4 C9 77.1(7) . . . . ? C2 Co1 B4 C9 -10.3(7) . . . . ? B5 Co1 B4 C9 104.6(8) . . . . ? C11 Co1 B4 B5 78.0(5) . . . . ? C12A Co1 B4 B5 64.5(7) . . . . ? C15 Co1 B4 B5 114.7(5) . . . . ? C14 Co1 B4 B5 146.1(5) . . . . ? C13 Co1 B4 B5 139.6(8) . . . . ? B7 Co1 B4 B5 -72.8(5) . . . . ? B3 Co1 B4 B5 -143.5(7) . . . . ? B6 Co1 B4 B5 -27.4(5) . . . . ? C2 Co1 B4 B5 -114.9(5) . . . . ? C11 Co1 B4 B10 120.0(7) . . . . ? C12A Co1 B4 B10 106.4(7) . . . . ? C15 Co1 B4 B10 156.6(7) . . . . ? C14 Co1 B4 B10 -172.0(6) . . . . ? C13 Co1 B4 B10 -178.5(7) . . . . ? B7 Co1 B4 B10 -30.9(8) . . . . ? B3 Co1 B4 B10 -101.6(8) . . . . ? B6 Co1 B4 B10 14.5(7) . . . . ? C2 Co1 B4 B10 -72.9(6) . . . . ? B5 Co1 B4 B10 41.9(6) . . . . ? C11 Co1 B4 B3 -138.5(5) . . . . ? C12A Co1 B4 B3 -152.1(6) . . . . ? C15 Co1 B4 B3 -101.9(5) . . . . ? C14 Co1 B4 B3 -70.5(5) . . . . ? C13 Co1 B4 B3 -77.0(9) . . . . ? B7 Co1 B4 B3 70.6(5) . . . . ? B6 Co1 B4 B3 116.1(5) . . . . ? C2 Co1 B4 B3 28.6(5) . . . . ? B5 Co1 B4 B3 143.5(7) . . . . ? C9 B4 B5 B10 30.4(8) . . . . ? B3 B4 B5 B10 96.6(9) . . . . ? Co1 B4 B5 B10 135.9(6) . . . . ? C9 B4 B5 B11 -1.5(10) . . . . ? B10 B4 B5 B11 -31.9(7) . . . . ? B3 B4 B5 B11 64.7(11) . . . . ? Co1 B4 B5 B11 104.0(7) . . . . ? C9 B4 B5 B6 -66.1(11) . . . . ? B10 B4 B5 B6 -96.5(9) . . . . ? B3 B4 B5 B6 0.1(12) . . . . ? Co1 B4 B5 B6 39.4(7) . . . . ? C9 B4 B5 Co1 -105.5(7) . . . . ? B10 B4 B5 Co1 -135.9(6) . . . . ? B3 B4 B5 Co1 -39.3(7) . . . . ? C11 Co1 B5 B4 -107.1(5) . . . . ? C12A Co1 B5 B4 -142.3(5) . . . . ? C15 Co1 B5 B4 -73.1(5) . . . . ? C14 Co1 B5 B4 -67.1(8) . . . . ? C13 Co1 B5 B4 -146.2(7) . . . . ? B7 Co1 B5 B4 115.3(5) . . . . ? B3 Co1 B5 B4 26.4(5) . . . . ? B6 Co1 B5 B4 142.3(7) . . . . ? C2 Co1 B5 B4 70.3(5) . . . . ? C11 Co1 B5 B10 -147.6(7) . . . . ? C12A Co1 B5 B10 177.3(7) . . . . ? C15 Co1 B5 B10 -113.5(7) . . . . ? C14 Co1 B5 B10 -107.5(8) . . . . ? C13 Co1 B5 B10 173.4(7) . . . . ? B7 Co1 B5 B10 74.9(7) . . . . ? B3 Co1 B5 B10 -14.0(7) . . . . ? B6 Co1 B5 B10 101.8(8) . . . . ? B4 Co1 B5 B10 -40.4(7) . . . . ? C2 Co1 B5 B10 29.9(8) . . . . ? C11 Co1 B5 B11 148.7(7) . . . . ? C12A Co1 B5 B11 113.6(7) . . . . ? C15 Co1 B5 B11 -177.2(6) . . . . ? C14 Co1 B5 B11 -171.2(6) . . . . ? C13 Co1 B5 B11 109.7(8) . . . . ? B7 Co1 B5 B11 11.1(7) . . . . ? B3 Co1 B5 B11 -77.7(7) . . . . ? B6 Co1 B5 B11 38.1(6) . . . . ? B4 Co1 B5 B11 -104.1(8) . . . . ? C2 Co1 B5 B11 -33.8(7) . . . . ? C11 Co1 B5 B6 110.6(5) . . . . ? C12A Co1 B5 B6 75.5(5) . . . . ? C15 Co1 B5 B6 144.7(5) . . . . ? C14 Co1 B5 B6 150.7(6) . . . . ? C13 Co1 B5 B6 71.6(8) . . . . ? B7 Co1 B5 B6 -27.0(5) . . . . ? B3 Co1 B5 B6 -115.9(5) . . . . ? B4 Co1 B5 B6 -142.3(7) . . . . ? C2 Co1 B5 B6 -72.0(5) . . . . ? B4 B5 B6 B12 65.7(10) . . . . ? B10 B5 B6 B12 -0.2(10) . . . . ? B11 B5 B6 B12 -32.2(6) . . . . ? Co1 B5 B6 B12 105.2(6) . . . . ? B4 B5 B6 B11 97.8(9) . . . . ? B10 B5 B6 B11 32.0(7) . . . . ? Co1 B5 B6 B11 137.4(6) . . . . ? B4 B5 B6 B7 -0.9(11) . . . . ? B10 B5 B6 B7 -66.8(9) . . . . ? B11 B5 B6 B7 -98.8(8) . . . . ? Co1 B5 B6 B7 38.6(6) . . . . ? B4 B5 B6 Co1 -39.5(7) . . . . ? B10 B5 B6 Co1 -105.4(7) . . . . ? B11 B5 B6 Co1 -137.4(6) . . . . ? C11 Co1 B6 B12 -179.7(6) . . . . ? C12A Co1 B6 B12 142.8(7) . . . . ? C15 Co1 B6 B12 -167.1(6) . . . . ? C14 Co1 B6 B12 117.4(9) . . . . ? C13 Co1 B6 B12 109.2(7) . . . . ? B7 Co1 B6 B12 39.2(6) . . . . ? B3 Co1 B6 B12 -32.1(8) . . . . ? B4 Co1 B6 B12 -77.2(7) . . . . ? C2 Co1 B6 B12 9.9(7) . . . . ? B5 Co1 B6 B12 -103.7(8) . . . . ? C11 Co1 B6 B11 -115.9(6) . . . . ? C12A Co1 B6 B11 -153.3(6) . . . . ? C15 Co1 B6 B11 -103.2(8) . . . . ? C14 Co1 B6 B11 -178.7(7) . . . . ? C13 Co1 B6 B11 173.1(5) . . . . ? B7 Co1 B6 B11 103.0(7) . . . . ? B3 Co1 B6 B11 31.8(7) . . . . ? B4 Co1 B6 B11 -13.3(6) . . . . ? C2 Co1 B6 B11 73.7(6) . . . . ? B5 Co1 B6 B11 -39.9(6) . . . . ? C11 Co1 B6 B7 141.1(5) . . . . ? C12A Co1 B6 B7 103.6(5) . . . . ? C15 Co1 B6 B7 153.8(6) . . . . ? C14 Co1 B6 B7 78.3(10) . . . . ? C13 Co1 B6 B7 70.0(5) . . . . ? B3 Co1 B6 B7 -71.3(5) . . . . ? B4 Co1 B6 B7 -116.3(5) . . . . ? C2 Co1 B6 B7 -29.3(4) . . . . ? B5 Co1 B6 B7 -142.9(7) . . . . ? C11 Co1 B6 B5 -76.0(5) . . . . ? C12A Co1 B6 B5 -113.5(5) . . . . ? C15 Co1 B6 B5 -63.3(8) . . . . ? C14 Co1 B6 B5 -138.8(9) . . . . ? C13 Co1 B6 B5 -147.1(5) . . . . ? B7 Co1 B6 B5 142.9(7) . . . . ? B3 Co1 B6 B5 71.6(5) . . . . ? B4 Co1 B6 B5 26.6(5) . . . . ? C2 Co1 B6 B5 113.6(5) . . . . ? C21 C2 B7 B12 141.5(6) . . . . ? B13 C2 B7 B12 34.7(6) . . . . ? B8 C2 B7 B12 0.9(8) . . . . ? B3 C2 B7 B12 -73.4(8) . . . . ? Co1 C2 B7 B12 -106.8(5) . . . . ? C21 C2 B7 B6 -156.3(7) . . . . ? B13 C2 B7 B6 97.0(7) . . . . ? B8 C2 B7 B6 63.1(9) . . . . ? B3 C2 B7 B6 -11.2(10) . . . . ? Co1 C2 B7 B6 -44.6(6) . . . . ? C21 C2 B7 B13 106.7(6) . . . . ? B8 C2 B7 B13 -33.9(6) . . . . ? B3 C2 B7 B13 -108.1(8) . . . . ? Co1 C2 B7 B13 -141.6(5) . . . . ? C21 C2 B7 Co1 -111.7(5) . . . . ? B13 C2 B7 Co1 141.6(5) . . . . ? B8 C2 B7 Co1 107.7(6) . . . . ? B3 C2 B7 Co1 33.4(6) . . . . ? B12 B6 B7 C2 -92.2(8) . . . . ? B11 B6 B7 C2 -61.0(9) . . . . ? B5 B6 B7 C2 6.2(10) . . . . ? Co1 B6 B7 C2 45.3(6) . . . . ? B11 B6 B7 B12 31.2(7) . . . . ? B5 B6 B7 B12 98.4(8) . . . . ? Co1 B6 B7 B12 137.4(6) . . . . ? B12 B6 B7 B13 -29.1(6) . . . . ? B11 B6 B7 B13 2.1(9) . . . . ? B5 B6 B7 B13 69.3(9) . . . . ? Co1 B6 B7 B13 108.3(5) . . . . ? B12 B6 B7 Co1 -137.4(6) . . . . ? B11 B6 B7 Co1 -106.2(7) . . . . ? B5 B6 B7 Co1 -39.0(6) . . . . ? C11 Co1 B7 C2 158.2(5) . . . . ? C12A Co1 B7 C2 139.8(4) . . . . ? C15 Co1 B7 C2 91.9(11) . . . . ? C14 Co1 B7 C2 70.6(5) . . . . ? C13 Co1 B7 C2 99.7(4) . . . . ? B3 Co1 B7 C2 -21.8(4) . . . . ? B6 Co1 B7 C2 -137.9(6) . . . . ? B4 Co1 B7 C2 -66.6(5) . . . . ? B5 Co1 B7 C2 -110.9(4) . . . . ? C11 Co1 B7 B12 -102.0(7) . . . . ? C12A Co1 B7 B12 -120.4(6) . . . . ? C15 Co1 B7 B12 -168.3(10) . . . . ? C14 Co1 B7 B12 170.4(5) . . . . ? C13 Co1 B7 B12 -160.5(6) . . . . ? B3 Co1 B7 B12 78.0(6) . . . . ? B6 Co1 B7 B12 -38.1(6) . . . . ? B4 Co1 B7 B12 33.2(7) . . . . ? C2 Co1 B7 B12 99.8(7) . . . . ? B5 Co1 B7 B12 -11.1(6) . . . . ? C11 Co1 B7 B6 -63.9(7) . . . . ? C12A Co1 B7 B6 -82.4(5) . . . . ? C15 Co1 B7 B6 -130.2(11) . . . . ? C14 Co1 B7 B6 -151.5(5) . . . . ? C13 Co1 B7 B6 -122.4(5) . . . . ? B3 Co1 B7 B6 116.1(5) . . . . ? B4 Co1 B7 B6 71.3(6) . . . . ? C2 Co1 B7 B6 137.9(6) . . . . ? B5 Co1 B7 B6 27.0(5) . . . . ? C11 Co1 B7 B13 -166.8(5) . . . . ? C12A Co1 B7 B13 174.8(5) . . . . ? C15 Co1 B7 B13 126.9(10) . . . . ? C14 Co1 B7 B13 105.6(6) . . . . ? C13 Co1 B7 B13 134.7(5) . . . . ? B3 Co1 B7 B13 13.2(5) . . . . ? B6 Co1 B7 B13 -102.9(7) . . . . ? B4 Co1 B7 B13 -31.6(7) . . . . ? C2 Co1 B7 B13 35.0(5) . . . . ? B5 Co1 B7 B13 -75.9(6) . . . . ? C21 C2 B8 C9 141.7(7) . . . . ? B13 C2 B8 C9 -113.0(7) . . . . ? B3 C2 B8 C9 34.8(6) . . . . ? B7 C2 B8 C9 -79.1(8) . . . . ? Co1 C2 B8 C9 -4.5(8) . . . . ? C21 C2 B8 B13 -105.3(7) . . . . ? B3 C2 B8 B13 147.9(7) . . . . ? B7 C2 B8 B13 34.0(6) . . . . ? Co1 C2 B8 B13 108.5(5) . . . . ? C21 C2 B8 B3 106.8(7) . . . . ? B13 C2 B8 B3 -147.9(7) . . . . ? B7 C2 B8 B3 -113.9(7) . . . . ? Co1 C2 B8 B3 -39.4(6) . . . . ? C21 C2 B8 Co14 -146.4(5) . . . . ? B13 C2 B8 Co14 -41.1(5) . . . . ? B3 C2 B8 Co14 106.8(6) . . . . ? B7 C2 B8 Co14 -7.1(7) . . . . ? Co1 C2 B8 Co14 67.4(5) . . . . ? C9 B3 B8 C2 141.3(6) . . . . ? B4 B3 B8 C2 112.0(7) . . . . ? Co1 B3 B8 C2 39.7(5) . . . . ? C2 B3 B8 C9 -141.3(6) . . . . ? B4 B3 B8 C9 -29.2(7) . . . . ? Co1 B3 B8 C9 -101.6(7) . . . . ? C2 B3 B8 B13 -29.0(6) . . . . ? C9 B3 B8 B13 112.3(7) . . . . ? B4 B3 B8 B13 83.1(7) . . . . ? Co1 B3 B8 B13 10.7(8) . . . . ? C2 B3 B8 Co14 -100.4(5) . . . . ? C9 B3 B8 Co14 40.9(6) . . . . ? B4 B3 B8 Co14 11.6(8) . . . . ? Co1 B3 B8 Co14 -60.7(6) . . . . ? C2 B8 C9 C91 -143.3(9) . . . . ? B13 B8 C9 C91 153.0(9) . . . . ? B3 B8 C9 C91 -108.7(10) . . . . ? Co14 B8 C9 C91 111.6(9) . . . . ? C2 B8 C9 B10 68.1(10) . . . . ? B13 B8 C9 B10 4.5(12) . . . . ? B3 B8 C9 B10 102.7(10) . . . . ? Co14 B8 C9 B10 -36.9(8) . . . . ? C2 B8 C9 B4 -3.9(10) . . . . ? B13 B8 C9 B4 -67.5(10) . . . . ? B3 B8 C9 B4 30.8(7) . . . . ? Co14 B8 C9 B4 -108.9(8) . . . . ? C2 B8 C9 B3 -34.6(6) . . . . ? B13 B8 C9 B3 -98.3(8) . . . . ? Co14 B8 C9 B3 -139.7(6) . . . . ? C2 B8 C9 Co14 105.1(6) . . . . ? B13 B8 C9 Co14 41.4(6) . . . . ? B3 B8 C9 Co14 139.7(6) . . . . ? B5 B4 C9 C91 -138.3(10) . . . . ? B10 B4 C9 C91 -106.3(11) . . . . ? B3 B4 C9 C91 107.1(11) . . . . ? Co1 B4 C9 C91 148.7(9) . . . . ? B5 B4 C9 B10 -32.0(8) . . . . ? B3 B4 C9 B10 -146.6(9) . . . . ? Co1 B4 C9 B10 -105.0(8) . . . . ? B5 B4 C9 B8 83.6(10) . . . . ? B10 B4 C9 B8 115.6(10) . . . . ? B3 B4 C9 B8 -31.0(7) . . . . ? Co1 B4 C9 B8 10.6(10) . . . . ? B5 B4 C9 B3 114.7(9) . . . . ? B10 B4 C9 B3 146.6(9) . . . . ? Co1 B4 C9 B3 41.6(6) . . . . ? B5 B4 C9 Co14 8.6(10) . . . . ? B10 B4 C9 Co14 40.6(7) . . . . ? B3 B4 C9 Co14 -106.1(7) . . . . ? Co1 B4 C9 Co14 -64.5(8) . . . . ? C2 B3 C9 C91 137.7(9) . . . . ? B4 B3 C9 C91 -107.8(11) . . . . ? B8 B3 C9 C91 104.2(10) . . . . ? Co1 B3 C9 C91 -149.7(9) . . . . ? C2 B3 C9 B10 -82.1(9) . . . . ? B4 B3 C9 B10 32.4(8) . . . . ? B8 B3 C9 B10 -115.6(9) . . . . ? Co1 B3 C9 B10 -9.5(10) . . . . ? C2 B3 C9 B8 33.5(5) . . . . ? B4 B3 C9 B8 148.0(8) . . . . ? Co1 B3 C9 B8 106.1(6) . . . . ? C2 B3 C9 B4 -114.5(7) . . . . ? B8 B3 C9 B4 -148.0(8) . . . . ? Co1 B3 C9 B4 -41.9(6) . . . . ? C2 B3 C9 Co14 -7.7(8) . . . . ? B4 B3 C9 Co14 106.9(7) . . . . ? B8 B3 C9 Co14 -41.1(6) . . . . ? Co1 B3 C9 Co14 65.0(7) . . . . ? C91 C9 B10 B11 -153.6(9) . . . . ? B8 C9 B10 B11 -5.6(13) . . . . ? B4 C9 B10 B11 97.7(9) . . . . ? B3 C9 B10 B11 65.7(11) . . . . ? Co14 C9 B10 B11 -42.6(7) . . . . ? C91 C9 B10 B4 108.7(10) . . . . ? B8 C9 B10 B4 -103.3(10) . . . . ? B3 C9 B10 B4 -32.0(8) . . . . ? Co14 C9 B10 B4 -140.3(7) . . . . ? C91 C9 B10 B5 139.3(10) . . . . ? B8 C9 B10 B5 -72.7(11) . . . . ? B4 C9 B10 B5 30.6(8) . . . . ? B3 C9 B10 B5 -1.4(12) . . . . ? Co14 C9 B10 B5 -109.7(8) . . . . ? C91 C9 B10 Co14 -111.0(9) . . . . ? B8 C9 B10 Co14 37.0(8) . . . . ? B4 C9 B10 Co14 140.3(7) . . . . ? B3 C9 B10 Co14 108.4(7) . . . . ? B5 B4 B10 C9 145.8(9) . . . . ? B3 B4 B10 C9 30.2(8) . . . . ? Co1 B4 B10 C9 101.3(7) . . . . ? C9 B4 B10 B11 -113.4(9) . . . . ? B5 B4 B10 B11 32.4(7) . . . . ? B3 B4 B10 B11 -83.2(9) . . . . ? Co1 B4 B10 B11 -12.1(9) . . . . ? C9 B4 B10 B5 -145.8(9) . . . . ? B3 B4 B10 B5 -115.6(9) . . . . ? Co1 B4 B10 B5 -44.5(6) . . . . ? C9 B4 B10 Co14 -41.1(7) . . . . ? B5 B4 B10 Co14 104.7(8) . . . . ? B3 B4 B10 Co14 -10.9(11) . . . . ? Co1 B4 B10 Co14 60.2(9) . . . . ? B4 B5 B10 C9 -31.4(8) . . . . ? B11 B5 B10 C9 113.4(9) . . . . ? B6 B5 B10 C9 81.6(10) . . . . ? Co1 B5 B10 C9 11.4(11) . . . . ? B4 B5 B10 B11 -144.8(7) . . . . ? B6 B5 B10 B11 -31.8(7) . . . . ? Co1 B5 B10 B11 -101.9(7) . . . . ? B11 B5 B10 B4 144.8(7) . . . . ? B6 B5 B10 B4 113.0(8) . . . . ? Co1 B5 B10 B4 42.9(6) . . . . ? B4 B5 B10 Co14 -105.9(7) . . . . ? B11 B5 B10 Co14 38.9(6) . . . . ? B6 B5 B10 Co14 7.1(10) . . . . ? Co1 B5 B10 Co14 -63.1(8) . . . . ? C9 B10 B11 B12 1.3(12) . . . . ? B4 B10 B11 B12 68.0(10) . . . . ? B5 B10 B11 B12 99.5(8) . . . . ? Co14 B10 B11 B12 -42.1(7) . . . . ? C9 B10 B11 B6 -64.9(10) . . . . ? B4 B10 B11 B6 1.8(10) . . . . ? B5 B10 B11 B6 33.3(7) . . . . ? Co14 B10 B11 B6 -108.3(7) . . . . ? C9 B10 B11 B5 -98.1(9) . . . . ? B4 B10 B11 B5 -31.5(6) . . . . ? Co14 B10 B11 B5 -141.5(6) . . . . ? C9 B10 B11 Co14 43.4(7) . . . . ? B4 B10 B11 Co14 110.1(7) . . . . ? B5 B10 B11 Co14 141.5(6) . . . . ? B7 B6 B11 B12 -31.8(7) . . . . ? B5 B6 B11 B12 -144.3(7) . . . . ? Co1 B6 B11 B12 -102.2(6) . . . . ? B12 B6 B11 B10 111.2(8) . . . . ? B7 B6 B11 B10 79.4(8) . . . . ? B5 B6 B11 B10 -33.1(7) . . . . ? Co1 B6 B11 B10 9.0(9) . . . . ? B12 B6 B11 B5 144.3(7) . . . . ? B7 B6 B11 B5 112.5(8) . . . . ? Co1 B6 B11 B5 42.1(6) . . . . ? B12 B6 B11 Co14 38.9(6) . . . . ? B7 B6 B11 Co14 7.1(10) . . . . ? B5 B6 B11 Co14 -105.4(7) . . . . ? Co1 B6 B11 Co14 -63.2(8) . . . . ? B4 B5 B11 B12 -79.2(10) . . . . ? B10 B5 B11 B12 -111.6(9) . . . . ? B6 B5 B11 B12 32.7(7) . . . . ? Co1 B5 B11 B12 -8.4(10) . . . . ? B4 B5 B11 B10 32.4(7) . . . . ? B6 B5 B11 B10 144.3(8) . . . . ? Co1 B5 B11 B10 103.1(7) . . . . ? B4 B5 B11 B6 -111.9(8) . . . . ? B10 B5 B11 B6 -144.3(8) . . . . ? Co1 B5 B11 B6 -41.1(6) . . . . ? B4 B5 B11 Co14 -6.2(10) . . . . ? B10 B5 B11 Co14 -38.5(6) . . . . ? B6 B5 B11 Co14 105.7(7) . . . . ? Co1 B5 B11 Co14 64.6(8) . . . . ? B10 B11 B12 B6 -99.8(9) . . . . ? B5 B11 B12 B6 -33.1(7) . . . . ? Co14 B11 B12 B6 -141.5(6) . . . . ? B10 B11 B12 B13 3.9(12) . . . . ? B6 B11 B12 B13 103.7(9) . . . . ? B5 B11 B12 B13 70.7(11) . . . . ? Co14 B11 B12 B13 -37.8(7) . . . . ? B10 B11 B12 B7 -66.6(10) . . . . ? B6 B11 B12 B7 33.2(7) . . . . ? B5 B11 B12 B7 0.1(11) . . . . ? Co14 B11 B12 B7 -108.3(7) . . . . ? B10 B11 B12 Co14 41.7(6) . . . . ? B6 B11 B12 Co14 141.5(6) . . . . ? B5 B11 B12 Co14 108.4(7) . . . . ? B7 B6 B12 B11 145.4(8) . . . . ? B5 B6 B12 B11 33.0(7) . . . . ? Co1 B6 B12 B11 104.3(7) . . . . ? B11 B6 B12 B13 -114.4(9) . . . . ? B7 B6 B12 B13 31.0(7) . . . . ? B5 B6 B12 B13 -81.4(9) . . . . ? Co1 B6 B12 B13 -10.1(10) . . . . ? B11 B6 B12 B7 -145.4(8) . . . . ? B5 B6 B12 B7 -112.5(8) . . . . ? Co1 B6 B12 B7 -41.1(5) . . . . ? B11 B6 B12 Co14 -39.8(7) . . . . ? B7 B6 B12 Co14 105.6(6) . . . . ? B5 B6 B12 Co14 -6.9(9) . . . . ? Co1 B6 B12 Co14 64.5(7) . . . . ? C2 B7 B12 B11 80.8(8) . . . . ? B6 B7 B12 B11 -33.3(8) . . . . ? B13 B7 B12 B11 114.7(8) . . . . ? Co1 B7 B12 B11 8.4(9) . . . . ? C2 B7 B12 B6 114.1(7) . . . . ? B13 B7 B12 B6 148.0(7) . . . . ? Co1 B7 B12 B6 41.7(6) . . . . ? C2 B7 B12 B13 -33.9(6) . . . . ? B6 B7 B12 B13 -148.0(7) . . . . ? Co1 B7 B12 B13 -106.3(6) . . . . ? C2 B7 B12 Co14 6.1(8) . . . . ? B6 B7 B12 Co14 -108.1(7) . . . . ? B13 B7 B12 Co14 40.0(5) . . . . ? Co1 B7 B12 Co14 -66.3(6) . . . . ? C21 C2 B13 B12 -139.6(7) . . . . ? B8 C2 B13 B12 111.8(7) . . . . ? B3 C2 B13 B12 79.3(8) . . . . ? B7 C2 B13 B12 -35.0(6) . . . . ? Co1 C2 B13 B12 4.3(8) . . . . ? C21 C2 B13 B8 108.6(7) . . . . ? B3 C2 B13 B8 -32.5(6) . . . . ? B7 C2 B13 B8 -146.7(6) . . . . ? Co1 C2 B13 B8 -107.5(5) . . . . ? C21 C2 B13 B7 -104.6(7) . . . . ? B8 C2 B13 B7 146.7(6) . . . . ? B3 C2 B13 B7 114.3(7) . . . . ? Co1 C2 B13 B7 39.2(5) . . . . ? C21 C2 B13 Co14 150.2(5) . . . . ? B8 C2 B13 Co14 41.5(5) . . . . ? B3 C2 B13 Co14 9.0(8) . . . . ? B7 C2 B13 Co14 -105.2(5) . . . . ? Co1 C2 B13 Co14 -66.0(6) . . . . ? B11 B12 B13 C2 -67.5(9) . . . . ? B6 B12 B13 C2 3.8(10) . . . . ? B7 B12 B13 C2 34.9(6) . . . . ? Co14 B12 B13 C2 -105.6(5) . . . . ? B11 B12 B13 B8 -4.9(11) . . . . ? B6 B12 B13 B8 66.4(10) . . . . ? B7 B12 B13 B8 97.5(7) . . . . ? Co14 B12 B13 B8 -43.0(6) . . . . ? B11 B12 B13 B7 -102.4(9) . . . . ? B6 B12 B13 B7 -31.0(7) . . . . ? Co14 B12 B13 B7 -140.5(5) . . . . ? B11 B12 B13 Co14 38.1(7) . . . . ? B6 B12 B13 Co14 109.4(8) . . . . ? B7 B12 B13 Co14 140.5(5) . . . . ? C9 B8 B13 C2 95.3(8) . . . . ? B3 B8 B13 C2 29.3(6) . . . . ? Co14 B8 B13 C2 137.4(5) . . . . ? C2 B8 B13 B12 -94.6(7) . . . . ? C9 B8 B13 B12 0.8(11) . . . . ? B3 B8 B13 B12 -65.3(9) . . . . ? Co14 B8 B13 B12 42.9(6) . . . . ? C2 B8 B13 B7 -29.9(5) . . . . ? C9 B8 B13 B7 65.4(9) . . . . ? B3 B8 B13 B7 -0.7(8) . . . . ? Co14 B8 B13 B7 107.5(5) . . . . ? C2 B8 B13 Co14 -137.4(5) . . . . ? C9 B8 B13 Co14 -42.1(6) . . . . ? B3 B8 B13 Co14 -108.2(6) . . . . ? B12 B7 B13 C2 -140.5(6) . . . . ? B6 B7 B13 C2 -111.8(7) . . . . ? Co1 B7 B13 C2 -39.2(5) . . . . ? C2 B7 B13 B12 140.5(6) . . . . ? B6 B7 B13 B12 28.7(6) . . . . ? Co1 B7 B13 B12 101.3(6) . . . . ? C2 B7 B13 B8 29.6(5) . . . . ? B12 B7 B13 B8 -110.9(7) . . . . ? B6 B7 B13 B8 -82.2(8) . . . . ? Co1 B7 B13 B8 -9.6(7) . . . . ? C2 B7 B13 Co14 101.3(6) . . . . ? B12 B7 B13 Co14 -39.2(5) . . . . ? B6 B7 B13 Co14 -10.5(8) . . . . ? Co1 B7 B13 Co14 62.1(6) . . . . ? C9 B10 Co14 C142 88.1(6) . . . . ? B11 B10 Co14 C142 -132.0(5) . . . . ? B4 B10 Co14 C142 126.2(8) . . . . ? B5 B10 Co14 C142 -168.8(7) . . . . ? C9 B10 Co14 C143 127.8(6) . . . . ? B11 B10 Co14 C143 -92.3(6) . . . . ? B4 B10 Co14 C143 165.8(8) . . . . ? B5 B10 Co14 C143 -129.1(7) . . . . ? C9 B10 Co14 C144 154.5(6) . . . . ? B11 B10 Co14 C144 -65.6(7) . . . . ? B4 B10 Co14 C144 -167.5(7) . . . . ? B5 B10 Co14 C144 -102.4(8) . . . . ? C9 B10 Co14 C141 64.9(7) . . . . ? B11 B10 Co14 C141 -155.2(5) . . . . ? B4 B10 Co14 C141 102.9(8) . . . . ? B5 B10 Co14 C141 168.0(6) . . . . ? C9 B10 Co14 C145 118.8(12) . . . . ? B11 B10 Co14 C145 -101.3(13) . . . . ? B4 B10 Co14 C145 156.8(10) . . . . ? B5 B10 Co14 C145 -138.1(11) . . . . ? C9 B10 Co14 B13 -67.7(6) . . . . ? B11 B10 Co14 B13 72.2(5) . . . . ? B4 B10 Co14 B13 -29.7(9) . . . . ? B5 B10 Co14 B13 35.3(8) . . . . ? C9 B10 Co14 B11 -139.9(8) . . . . ? B4 B10 Co14 B11 -101.9(9) . . . . ? B5 B10 Co14 B11 -36.8(6) . . . . ? C9 B10 Co14 B8 -23.4(5) . . . . ? B11 B10 Co14 B8 116.5(5) . . . . ? B4 B10 Co14 B8 14.6(8) . . . . ? B5 B10 Co14 B8 79.6(7) . . . . ? C9 B10 Co14 B12 -112.2(5) . . . . ? B11 B10 Co14 B12 27.8(5) . . . . ? B4 B10 Co14 B12 -74.1(8) . . . . ? B5 B10 Co14 B12 -9.1(7) . . . . ? B11 B10 Co14 C9 139.9(8) . . . . ? B4 B10 Co14 C9 38.0(7) . . . . ? B5 B10 Co14 C9 103.1(9) . . . . ? C2 B13 Co14 C142 -104.5(7) . . . . ? B12 B13 Co14 C142 154.8(7) . . . . ? B8 B13 Co14 C142 -66.6(8) . . . . ? B7 B13 Co14 C142 -168.7(6) . . . . ? C2 B13 Co14 C143 175.7(7) . . . . ? B12 B13 Co14 C143 75.0(9) . . . . ? B8 B13 Co14 C143 -146.4(8) . . . . ? B7 B13 Co14 C143 111.5(9) . . . . ? C2 B13 Co14 C144 174.6(5) . . . . ? B12 B13 Co14 C144 74.0(5) . . . . ? B8 B13 Co14 C144 -147.5(5) . . . . ? B7 B13 Co14 C144 110.5(6) . . . . ? C2 B13 Co14 C141 -114.8(5) . . . . ? B12 B13 Co14 C141 144.6(5) . . . . ? B8 B13 Co14 C141 -76.8(5) . . . . ? B7 B13 Co14 C141 -178.9(5) . . . . ? C2 B13 Co14 C145 -151.2(5) . . . . ? B12 B13 Co14 C145 108.2(5) . . . . ? B8 B13 Co14 C145 -113.3(4) . . . . ? B7 B13 Co14 C145 144.7(5) . . . . ? C2 B13 Co14 B10 30.9(6) . . . . ? B12 B13 Co14 B10 -69.7(6) . . . . ? B8 B13 Co14 B10 68.9(5) . . . . ? B7 B13 Co14 B10 -33.2(7) . . . . ? C2 B13 Co14 B11 76.3(6) . . . . ? B12 B13 Co14 B11 -24.3(5) . . . . ? B8 B13 Co14 B11 114.2(5) . . . . ? B7 B13 Co14 B11 12.1(6) . . . . ? C2 B13 Co14 B8 -37.9(5) . . . . ? B12 B13 Co14 B8 -138.6(6) . . . . ? B7 B13 Co14 B8 -102.1(6) . . . . ? C2 B13 Co14 B12 100.6(6) . . . . ? B8 B13 Co14 B12 138.6(6) . . . . ? B7 B13 Co14 B12 36.5(5) . . . . ? C2 B13 Co14 C9 -10.6(5) . . . . ? B12 B13 Co14 C9 -111.2(5) . . . . ? B8 B13 Co14 C9 27.4(4) . . . . ? B7 B13 Co14 C9 -74.7(6) . . . . ? B12 B11 Co14 C142 -154.4(5) . . . . ? B10 B11 Co14 C142 65.5(7) . . . . ? B6 B11 Co14 C142 169.5(6) . . . . ? B5 B11 Co14 C142 102.0(7) . . . . ? B12 B11 Co14 C143 -127.7(6) . . . . ? B10 B11 Co14 C143 92.2(6) . . . . ? B6 B11 Co14 C143 -163.8(8) . . . . ? B5 B11 Co14 C143 128.7(7) . . . . ? B12 B11 Co14 C144 -88.1(5) . . . . ? B10 B11 Co14 C144 131.8(6) . . . . ? B6 B11 Co14 C144 -124.3(7) . . . . ? B5 B11 Co14 C144 168.2(7) . . . . ? B12 B11 Co14 C141 -119.1(12) . . . . ? B10 B11 Co14 C141 100.8(13) . . . . ? B6 B11 Co14 C141 -155.3(10) . . . . ? B5 B11 Co14 C141 137.2(10) . . . . ? B12 B11 Co14 C145 -65.3(6) . . . . ? B10 B11 Co14 C145 154.6(5) . . . . ? B6 B11 Co14 C145 -101.5(7) . . . . ? B5 B11 Co14 C145 -169.0(5) . . . . ? B12 B11 Co14 B10 140.1(7) . . . . ? B6 B11 Co14 B10 103.9(9) . . . . ? B5 B11 Co14 B10 36.4(7) . . . . ? B12 B11 Co14 B13 25.1(5) . . . . ? B10 B11 Co14 B13 -115.0(5) . . . . ? B6 B11 Co14 B13 -11.1(7) . . . . ? B5 B11 Co14 B13 -78.6(7) . . . . ? B12 B11 Co14 B8 70.6(5) . . . . ? B10 B11 Co14 B8 -69.5(6) . . . . ? B6 B11 Co14 B8 34.5(8) . . . . ? B5 B11 Co14 B8 -33.0(8) . . . . ? B10 B11 Co14 B12 -140.1(7) . . . . ? B6 B11 Co14 B12 -36.2(6) . . . . ? B5 B11 Co14 B12 -103.7(8) . . . . ? B12 B11 Co14 C9 112.6(5) . . . . ? B10 B11 Co14 C9 -27.5(5) . . . . ? B6 B11 Co14 C9 76.5(7) . . . . ? B5 B11 Co14 C9 9.0(7) . . . . ? C2 B8 Co14 C142 -176.7(5) . . . . ? C9 B8 Co14 C142 -74.3(5) . . . . ? B13 B8 Co14 C142 145.3(4) . . . . ? B3 B8 Co14 C142 -112.1(6) . . . . ? C2 B8 Co14 C143 -174.2(7) . . . . ? C9 B8 Co14 C143 -71.7(9) . . . . ? B13 B8 Co14 C143 147.8(8) . . . . ? B3 B8 Co14 C143 -109.6(9) . . . . ? C2 B8 Co14 C144 103.8(8) . . . . ? C9 B8 Co14 C144 -153.7(8) . . . . ? B13 B8 Co14 C144 65.8(8) . . . . ? B3 B8 Co14 C144 168.4(7) . . . . ? C2 B8 Co14 C141 148.3(5) . . . . ? C9 B8 Co14 C141 -109.2(5) . . . . ? B13 B8 Co14 C141 110.3(4) . . . . ? B3 B8 Co14 C141 -147.1(6) . . . . ? C2 B8 Co14 C145 112.7(5) . . . . ? C9 B8 Co14 C145 -144.8(5) . . . . ? B13 B8 Co14 C145 74.7(5) . . . . ? B3 B8 Co14 C145 177.3(5) . . . . ? C2 B8 Co14 B10 -79.3(6) . . . . ? C9 B8 Co14 B10 23.2(6) . . . . ? B13 B8 Co14 B10 -117.3(5) . . . . ? B3 B8 Co14 B10 -14.7(6) . . . . ? C2 B8 Co14 B13 38.0(5) . . . . ? C9 B8 Co14 B13 140.5(6) . . . . ? B3 B8 Co14 B13 102.6(7) . . . . ? C2 B8 Co14 B11 -34.8(6) . . . . ? C9 B8 Co14 B11 67.7(6) . . . . ? B13 B8 Co14 B11 -72.8(5) . . . . ? B3 B8 Co14 B11 29.8(7) . . . . ? C2 B8 Co14 B12 8.4(5) . . . . ? C9 B8 Co14 B12 110.9(5) . . . . ? B13 B8 Co14 B12 -29.6(5) . . . . ? B3 B8 Co14 B12 73.0(6) . . . . ? C2 B8 Co14 C9 -102.5(7) . . . . ? B13 B8 Co14 C9 -140.5(6) . . . . ? B3 B8 Co14 C9 -37.9(5) . . . . ? B11 B12 Co14 C142 77.8(11) . . . . ? B6 B12 Co14 C142 115.7(10) . . . . ? B13 B12 Co14 C142 -136.8(9) . . . . ? B7 B12 Co14 C142 -175.0(8) . . . . ? B11 B12 Co14 C143 65.7(6) . . . . ? B6 B12 Co14 C143 103.6(7) . . . . ? B13 B12 Co14 C143 -148.9(5) . . . . ? B7 B12 Co14 C143 173.0(6) . . . . ? B11 B12 Co14 C144 97.1(5) . . . . ? B6 B12 Co14 C144 134.9(6) . . . . ? B13 B12 Co14 C144 -117.5(5) . . . . ? B7 B12 Co14 C144 -155.7(6) . . . . ? B11 B12 Co14 C141 154.7(6) . . . . ? B6 B12 Co14 C141 -167.5(5) . . . . ? B13 B12 Co14 C141 -59.9(7) . . . . ? B7 B12 Co14 C141 -98.1(7) . . . . ? B11 B12 Co14 C145 136.4(5) . . . . ? B6 B12 Co14 C145 174.2(6) . . . . ? B13 B12 Co14 C145 -78.2(5) . . . . ? B7 B12 Co14 C145 -116.4(6) . . . . ? B11 B12 Co14 B10 -28.7(5) . . . . ? B6 B12 Co14 B10 9.2(6) . . . . ? B13 B12 Co14 B10 116.7(5) . . . . ? B7 B12 Co14 B10 78.5(7) . . . . ? B11 B12 Co14 B13 -145.4(7) . . . . ? B6 B12 Co14 B13 -107.5(7) . . . . ? B7 B12 Co14 B13 -38.2(5) . . . . ? B6 B12 Co14 B11 37.8(6) . . . . ? B13 B12 Co14 B11 145.4(7) . . . . ? B7 B12 Co14 B11 107.2(8) . . . . ? B11 B12 Co14 B8 -115.7(5) . . . . ? B6 B12 Co14 B8 -77.9(6) . . . . ? B13 B12 Co14 B8 29.7(5) . . . . ? B7 B12 Co14 B8 -8.5(6) . . . . ? B11 B12 Co14 C9 -71.7(5) . . . . ? B6 B12 Co14 C9 -33.9(7) . . . . ? B13 B12 Co14 C9 73.7(5) . . . . ? B7 B12 Co14 C9 35.5(7) . . . . ? C91 C9 Co14 C142 10.6(9) . . . . ? B10 C9 Co14 C142 -97.1(6) . . . . ? B8 C9 Co14 C142 116.3(5) . . . . ? B4 C9 Co14 C142 -136.0(7) . . . . ? B3 C9 Co14 C142 155.5(7) . . . . ? C91 C9 Co14 C143 42.5(10) . . . . ? B10 C9 Co14 C143 -65.2(7) . . . . ? B8 C9 Co14 C143 148.2(5) . . . . ? B4 C9 Co14 C143 -104.1(7) . . . . ? B3 C9 Co14 C143 -172.6(6) . . . . ? C91 C9 Co14 C144 32.6(16) . . . . ? B10 C9 Co14 C144 -75.1(13) . . . . ? B8 C9 Co14 C144 138.3(10) . . . . ? B4 C9 Co14 C144 -114.0(12) . . . . ? B3 C9 Co14 C144 177.5(9) . . . . ? C91 C9 Co14 C141 -28.7(10) . . . . ? B10 C9 Co14 C141 -136.4(6) . . . . ? B8 C9 Co14 C141 77.0(5) . . . . ? B4 C9 Co14 C141 -175.3(6) . . . . ? B3 C9 Co14 C141 116.2(6) . . . . ? C91 C9 Co14 C145 -45.9(12) . . . . ? B10 C9 Co14 C145 -153.6(6) . . . . ? B8 C9 Co14 C145 59.8(7) . . . . ? B4 C9 Co14 C145 167.5(6) . . . . ? B3 C9 Co14 C145 99.0(7) . . . . ? C91 C9 Co14 B10 107.7(11) . . . . ? B8 C9 Co14 B10 -146.6(8) . . . . ? B4 C9 Co14 B10 -38.9(7) . . . . ? B3 C9 Co14 B10 -107.4(9) . . . . ? C91 C9 Co14 B13 -134.1(9) . . . . ? B10 C9 Co14 B13 118.2(6) . . . . ? B8 C9 Co14 B13 -28.4(5) . . . . ? B4 C9 Co14 B13 79.3(7) . . . . ? B3 C9 Co14 B13 10.7(6) . . . . ? C91 C9 Co14 B11 136.5(9) . . . . ? B10 C9 Co14 B11 28.8(6) . . . . ? B8 C9 Co14 B11 -117.8(5) . . . . ? B4 C9 Co14 B11 -10.1(7) . . . . ? B3 C9 Co14 B11 -78.6(7) . . . . ? C91 C9 Co14 B8 -105.7(10) . . . . ? B10 C9 Co14 B8 146.6(8) . . . . ? B4 C9 Co14 B8 107.7(8) . . . . ? B3 C9 Co14 B8 39.2(6) . . . . ? C91 C9 Co14 B12 -179.9(9) . . . . ? B10 C9 Co14 B12 72.4(6) . . . . ? B8 C9 Co14 B12 -74.2(5) . . . . ? B4 C9 Co14 B12 33.5(7) . . . . ? B3 C9 Co14 B12 -35.0(7) . . . . ? C12A Co1 C11 C15 -118.9(8) . . . . ? C14 Co1 C11 C15 -36.4(5) . . . . ? C13 Co1 C11 C15 -80.1(6) . . . . ? B7 Co1 C11 C15 -148.2(6) . . . . ? B3 Co1 C11 C15 31.8(8) . . . . ? B6 Co1 C11 C15 167.4(6) . . . . ? B4 Co1 C11 C15 74.9(6) . . . . ? C2 Co1 C11 C15 -50.3(16) . . . . ? B5 Co1 C11 C15 120.5(7) . . . . ? C15 Co1 C11 C12A 118.9(8) . . . . ? C14 Co1 C11 C12A 82.5(6) . . . . ? C13 Co1 C11 C12A 38.8(5) . . . . ? B7 Co1 C11 C12A -29.3(8) . . . . ? B3 Co1 C11 C12A 150.7(6) . . . . ? B6 Co1 C11 C12A -73.8(6) . . . . ? B4 Co1 C11 C12A -166.2(6) . . . . ? C2 Co1 C11 C12A 68.5(16) . . . . ? B5 Co1 C11 C12A -120.6(6) . . . . ? C15 C11 C12A C13 0.8(11) . . . . ? Co1 C11 C12A C13 -61.5(6) . . . . ? C15 C11 C12A Co1 62.3(7) . . . . ? C15 Co1 C12A C11 -36.6(6) . . . . ? C14 Co1 C12A C11 -79.0(6) . . . . ? C13 Co1 C12A C11 -117.7(7) . . . . ? B7 Co1 C12A C11 160.3(6) . . . . ? B3 Co1 C12A C11 -81.5(12) . . . . ? B6 Co1 C12A C11 112.1(6) . . . . ? B4 Co1 C12A C11 21.2(9) . . . . ? C2 Co1 C12A C11 -159.7(5) . . . . ? B5 Co1 C12A C11 65.4(7) . . . . ? C11 Co1 C12A C13 117.7(7) . . . . ? C15 Co1 C12A C13 81.2(5) . . . . ? C14 Co1 C12A C13 38.7(5) . . . . ? B7 Co1 C12A C13 -82.0(5) . . . . ? B3 Co1 C12A C13 36.2(12) . . . . ? B6 Co1 C12A C13 -130.2(6) . . . . ? B4 Co1 C12A C13 139.0(7) . . . . ? C2 Co1 C12A C13 -42.0(7) . . . . ? B5 Co1 C12A C13 -176.9(5) . . . . ? C11 C12A C13 C14 0.6(10) . . . . ? Co1 C12A C13 C14 -60.3(6) . . . . ? C11 C12A C13 Co1 60.9(6) . . . . ? C11 Co1 C13 C14 78.6(5) . . . . ? C12A Co1 C13 C14 116.3(7) . . . . ? C15 Co1 C13 C14 36.8(5) . . . . ? B7 Co1 C13 C14 -140.2(5) . . . . ? B3 Co1 C13 C14 -49.3(6) . . . . ? B6 Co1 C13 C14 174.7(5) . . . . ? B4 Co1 C13 C14 9.3(11) . . . . ? C2 Co1 C13 C14 -93.5(5) . . . . ? B5 Co1 C13 C14 122.0(8) . . . . ? C11 Co1 C13 C12A -37.7(5) . . . . ? C15 Co1 C13 C12A -79.5(5) . . . . ? C14 Co1 C13 C12A -116.3(7) . . . . ? B7 Co1 C13 C12A 103.5(5) . . . . ? B3 Co1 C13 C12A -165.6(5) . . . . ? B6 Co1 C13 C12A 58.4(6) . . . . ? B4 Co1 C13 C12A -107.0(10) . . . . ? C2 Co1 C13 C12A 150.3(5) . . . . ? B5 Co1 C13 C12A 5.7(10) . . . . ? C12A C13 C14 C15 -1.8(10) . . . . ? Co1 C13 C14 C15 -61.4(7) . . . . ? C12A C13 C14 Co1 59.7(6) . . . . ? C11 Co1 C14 C15 36.0(6) . . . . ? C12A Co1 C14 C15 79.3(6) . . . . ? C13 Co1 C14 C15 118.7(8) . . . . ? B7 Co1 C14 C15 168.0(6) . . . . ? B3 Co1 C14 C15 -101.6(6) . . . . ? B6 Co1 C14 C15 107.1(11) . . . . ? B4 Co1 C14 C15 -56.8(7) . . . . ? C2 Co1 C14 C15 -147.8(6) . . . . ? B5 Co1 C14 C15 -9.2(10) . . . . ? C11 Co1 C14 C13 -82.7(5) . . . . ? C12A Co1 C14 C13 -39.4(4) . . . . ? C15 Co1 C14 C13 -118.7(8) . . . . ? B7 Co1 C14 C13 49.3(6) . . . . ? B3 Co1 C14 C13 139.7(5) . . . . ? B6 Co1 C14 C13 -11.6(12) . . . . ? B4 Co1 C14 C13 -175.5(5) . . . . ? C2 Co1 C14 C13 93.5(5) . . . . ? B5 Co1 C14 C13 -127.9(8) . . . . ? C12A C11 C15 C14 -1.9(12) . . . . ? Co1 C11 C15 C14 59.2(7) . . . . ? C12A C11 C15 Co1 -61.2(7) . . . . ? C13 C14 C15 C11 2.3(12) . . . . ? Co1 C14 C15 C11 -58.8(7) . . . . ? C13 C14 C15 Co1 61.1(7) . . . . ? C12A Co1 C15 C11 37.7(5) . . . . ? C14 Co1 C15 C11 120.3(8) . . . . ? C13 Co1 C15 C11 82.3(6) . . . . ? B7 Co1 C15 C11 90.8(12) . . . . ? B3 Co1 C15 C11 -157.2(6) . . . . ? B6 Co1 C15 C11 -20.1(10) . . . . ? B4 Co1 C15 C11 -109.4(6) . . . . ? C2 Co1 C15 C11 164.0(5) . . . . ? B5 Co1 C15 C11 -65.1(7) . . . . ? C11 Co1 C15 C14 -120.3(8) . . . . ? C12A Co1 C15 C14 -82.6(6) . . . . ? C13 Co1 C15 C14 -37.9(5) . . . . ? B7 Co1 C15 C14 -29.4(14) . . . . ? B3 Co1 C15 C14 82.5(6) . . . . ? B6 Co1 C15 C14 -140.3(7) . . . . ? B4 Co1 C15 C14 130.3(6) . . . . ? C2 Co1 C15 C14 43.7(7) . . . . ? B5 Co1 C15 C14 174.7(6) . . . . ? C142 Co14 C141 C145 118.0(8) . . . . ? C143 Co14 C141 C145 80.7(6) . . . . ? C144 Co14 C141 C145 37.6(5) . . . . ? B10 Co14 C141 C145 155.5(6) . . . . ? B13 Co14 C141 C145 -71.1(6) . . . . ? B11 Co14 C141 C145 71.5(13) . . . . ? B8 Co14 C141 C145 -117.9(6) . . . . ? B12 Co14 C141 C145 -29.1(8) . . . . ? C9 Co14 C141 C145 -162.6(5) . . . . ? C143 Co14 C141 C142 -37.3(6) . . . . ? C144 Co14 C141 C142 -80.4(6) . . . . ? C145 Co14 C141 C142 -118.0(8) . . . . ? B10 Co14 C141 C142 37.5(8) . . . . ? B13 Co14 C141 C142 170.8(6) . . . . ? B11 Co14 C141 C142 -46.6(15) . . . . ? B8 Co14 C141 C142 124.1(6) . . . . ? B12 Co14 C141 C142 -147.1(6) . . . . ? C9 Co14 C141 C142 79.4(6) . . . . ? C145 C141 C142 C143 0.1(11) . . . . ? Co14 C141 C142 C143 60.6(7) . . . . ? C145 C141 C142 Co14 -60.6(6) . . . . ? C144 Co14 C142 C143 -37.6(6) . . . . ? C141 Co14 C142 C143 -118.9(9) . . . . ? C145 Co14 C142 C143 -81.5(6) . . . . ? B10 Co14 C142 C143 88.1(7) . . . . ? B13 Co14 C142 C143 -134.3(8) . . . . ? B11 Co14 C142 C143 44.7(8) . . . . ? B8 Co14 C142 C143 178.1(6) . . . . ? B12 Co14 C142 C143 -16.5(13) . . . . ? C9 Co14 C142 C143 133.9(7) . . . . ? C143 Co14 C142 C141 118.9(9) . . . . ? C144 Co14 C142 C141 81.2(6) . . . . ? C145 Co14 C142 C141 37.3(5) . . . . ? B10 Co14 C142 C141 -153.0(6) . . . . ? B13 Co14 C142 C141 -15.4(10) . . . . ? B11 Co14 C142 C141 163.6(6) . . . . ? B8 Co14 C142 C141 -63.1(6) . . . . ? B12 Co14 C142 C141 102.3(11) . . . . ? C9 Co14 C142 C141 -107.3(6) . . . . ? C141 C142 C143 C144 -0.4(12) . . . . ? Co14 C142 C143 C144 61.0(8) . . . . ? C141 C142 C143 Co14 -61.4(7) . . . . ? C144 Co14 C143 C142 118.4(9) . . . . ? C141 Co14 C143 C142 37.8(6) . . . . ? C145 Co14 C143 C142 80.3(6) . . . . ? B10 Co14 C143 C142 -96.6(7) . . . . ? B13 Co14 C143 C142 116.9(9) . . . . ? B11 Co14 C143 C142 -145.2(6) . . . . ? B8 Co14 C143 C142 -3.7(12) . . . . ? B12 Co14 C143 C142 173.2(6) . . . . ? C9 Co14 C143 C142 -56.0(7) . . . . ? C142 Co14 C143 C144 -118.4(9) . . . . ? C141 Co14 C143 C144 -80.7(6) . . . . ? C145 Co14 C143 C144 -38.1(6) . . . . ? B10 Co14 C143 C144 145.0(7) . . . . ? B13 Co14 C143 C144 -1.5(12) . . . . ? B11 Co14 C143 C144 96.4(7) . . . . ? B8 Co14 C143 C144 -122.1(9) . . . . ? B12 Co14 C143 C144 54.8(8) . . . . ? C9 Co14 C143 C144 -174.4(6) . . . . ? C142 C143 C144 C145 0.5(12) . . . . ? Co14 C143 C144 C145 61.1(7) . . . . ? C142 C143 C144 Co14 -60.6(7) . . . . ? C142 Co14 C144 C143 37.7(6) . . . . ? C141 Co14 C144 C143 81.5(7) . . . . ? C145 Co14 C144 C143 118.2(9) . . . . ? B10 Co14 C144 C143 -44.8(9) . . . . ? B13 Co14 C144 C143 179.2(6) . . . . ? B11 Co14 C144 C143 -88.2(7) . . . . ? B8 Co14 C144 C143 131.4(8) . . . . ? B12 Co14 C144 C143 -134.9(7) . . . . ? C9 Co14 C144 C143 13.6(15) . . . . ? C142 Co14 C144 C145 -80.4(6) . . . . ? C143 Co14 C144 C145 -118.2(9) . . . . ? C141 Co14 C144 C145 -36.6(5) . . . . ? B10 Co14 C144 C145 -163.0(6) . . . . ? B13 Co14 C144 C145 61.1(7) . . . . ? B11 Co14 C144 C145 153.6(6) . . . . ? B8 Co14 C144 C145 13.2(11) . . . . ? B12 Co14 C144 C145 107.0(6) . . . . ? C9 Co14 C144 C145 -104.5(11) . . . . ? C142 C141 C145 C144 0.3(11) . . . . ? Co14 C141 C145 C144 -58.9(7) . . . . ? C142 C141 C145 Co14 59.1(6) . . . . ? C143 C144 C145 C141 -0.5(11) . . . . ? Co14 C144 C145 C141 59.8(6) . . . . ? C143 C144 C145 Co14 -60.3(7) . . . . ? C142 Co14 C145 C141 -38.4(5) . . . . ? C143 Co14 C145 C141 -81.7(6) . . . . ? C144 Co14 C145 C141 -119.4(8) . . . . ? B10 Co14 C145 C141 -72.0(14) . . . . ? B13 Co14 C145 C141 114.3(5) . . . . ? B11 Co14 C145 C141 -156.1(5) . . . . ? B8 Co14 C145 C141 68.1(6) . . . . ? B12 Co14 C145 C141 161.2(5) . . . . ? C9 Co14 C145 C141 27.2(8) . . . . ? C142 Co14 C145 C144 81.0(7) . . . . ? C143 Co14 C145 C144 37.6(6) . . . . ? C141 Co14 C145 C144 119.4(8) . . . . ? B10 Co14 C145 C144 47.4(15) . . . . ? B13 Co14 C145 C144 -126.3(6) . . . . ? B11 Co14 C145 C144 -36.7(8) . . . . ? B8 Co14 C145 C144 -172.5(6) . . . . ? B12 Co14 C145 C144 -79.5(7) . . . . ? C9 Co14 C145 C144 146.6(7) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 24.78 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.758 _refine_diff_density_min -0.623 _refine_diff_density_rms 0.116 # Attachment '- Compound 5.cif' data_3137 _database_code_depnum_ccdc_archive 'CCDC 893449' #TrackingRef '- Compound 5.cif' _audit_update_record ; 2012-06-29 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H26 B10 Co2' _chemical_formula_sum 'C20 H26 B10 Co2' _chemical_formula_weight 492.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.0411(5) _cell_length_b 12.2634(7) _cell_length_c 19.0760(11) _cell_angle_alpha 90.00 _cell_angle_beta 101.843(3) _cell_angle_gamma 90.00 _cell_volume 2070.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9922 _cell_measurement_theta_min 2.74 _cell_measurement_theta_max 32.21 _exptl_crystal_description Block _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.580 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000 _exptl_absorpt_coefficient_mu 1.610 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6437 _exptl_absorpt_correction_T_max 0.7389 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29140 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 32.24 _reflns_number_total 7296 _reflns_number_gt 5774 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+1.0630P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7296 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0357 _refine_ls_wR_factor_ref 0.0970 _refine_ls_wR_factor_gt 0.0899 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.09560(2) 0.823306(17) 0.208135(11) 0.01281(6) Uani 1 1 d . . . C2 C -0.13997(19) 0.85944(18) 0.19853(10) 0.0262(4) Uani 1 1 d . . . H2 H -0.1932 0.8767 0.1485 0.031 Uiso 1 1 calc R . . B3 B -0.0998(2) 0.72816(18) 0.20913(10) 0.0225(4) Uani 1 1 d . . . H3 H -0.1326 0.6738 0.1613 0.027 Uiso 1 1 calc R . . B4 B 0.0575(2) 0.68649(15) 0.27348(11) 0.0209(4) Uani 1 1 d . . . H4 H 0.1121 0.6074 0.2640 0.025 Uiso 1 1 calc R . . B5 B 0.1754(2) 0.78638(19) 0.32086(10) 0.0233(4) Uani 1 1 d . . . H5 H 0.2973 0.7631 0.3378 0.028 Uiso 1 1 calc R . . B6 B 0.1353(3) 0.92723(18) 0.30187(12) 0.0280(5) Uani 1 1 d . . . H6 H 0.2350 0.9831 0.3073 0.034 Uiso 1 1 calc R . . B7 B -0.0280(3) 0.96308(17) 0.23699(12) 0.0281(4) Uani 1 1 d . . . H7 H -0.0214 1.0386 0.2047 0.034 Uiso 1 1 calc R . . B8 B -0.2364(2) 0.78949(19) 0.25096(11) 0.0242(4) Uani 1 1 d . . . H8 H -0.3590 0.7668 0.2366 0.029 Uiso 1 1 calc R . . C9 C -0.11576(19) 0.69834(14) 0.29362(9) 0.0199(3) Uani 1 1 d . . . H9 H -0.1682 0.6292 0.3019 0.024 Uiso 1 1 calc R . . B10 B 0.0347(2) 0.72636(17) 0.35947(10) 0.0213(4) Uani 1 1 d . . . H10 H 0.0615 0.6693 0.4062 0.026 Uiso 1 1 calc R . . C11 C 0.27751(17) 0.74926(15) 0.17802(9) 0.0186(3) Uani 1 1 d . . . H11A H 0.3397 0.6887 0.2040 0.022 Uiso 1 1 calc R . . B11 B 0.0843(2) 0.8655(2) 0.37691(11) 0.0267(4) Uani 1 1 d . . . H11 H 0.1426 0.8874 0.4328 0.032 Uiso 1 1 calc R . . C12 C 0.30395(18) 0.86288(15) 0.19007(9) 0.0215(3) Uani 1 1 d . . . H12A H 0.3885 0.8955 0.2260 0.026 Uiso 1 1 calc R . . B12 B -0.0323(3) 0.96806(17) 0.32870(13) 0.0309(5) Uani 1 1 d . . . H12 H -0.0388 1.0472 0.3572 0.037 Uiso 1 1 calc R . . C13 C 0.19087(19) 0.92239(14) 0.14245(9) 0.0204(3) Uani 1 1 d . . . H13A H 0.1820 1.0036 0.1391 0.024 Uiso 1 1 calc R . . B13 B -0.1943(3) 0.92837(19) 0.26645(13) 0.0301(5) Uani 1 1 d . . . H13 H -0.2928 0.9855 0.2599 0.036 Uiso 1 1 calc R . . Co14 Co -0.15633(2) 0.829953(17) 0.360810(12) 0.01524(6) Uani 1 1 d . . . C14 C 0.09702(18) 0.84480(13) 0.09700(8) 0.0169(3) Uani 1 1 d . . . C15 C -0.03290(19) 0.85734(15) 0.04010(9) 0.0203(3) Uani 1 1 d . . . H15 H -0.0726 0.9275 0.0260 0.024 Uiso 1 1 calc R . . C16 C -0.09773(19) 0.76565(16) 0.00693(9) 0.0222(3) Uani 1 1 d . . . H16 H -0.1845 0.7726 -0.0305 0.027 Uiso 1 1 calc R . . C17 C -0.03893(19) 0.65909(14) 0.02687(9) 0.0208(3) Uani 1 1 d . . . H17 H -0.0859 0.5976 0.0013 0.025 Uiso 1 1 calc R . . C18 C 0.08196(18) 0.64355(14) 0.08123(9) 0.0179(3) Uani 1 1 d . . . H18 H 0.1188 0.5723 0.0942 0.021 Uiso 1 1 calc R . . C19 C 0.15243(17) 0.73737(13) 0.11844(8) 0.0155(3) Uani 1 1 d . . . C141 C -0.36814(19) 0.79851(17) 0.38056(10) 0.0262(4) Uani 1 1 d . . . H141 H -0.4571 0.7697 0.3454 0.031 Uiso 1 1 calc R . . C142 C -0.3285(2) 0.90958(17) 0.39292(12) 0.0342(5) Uani 1 1 d . . . H142 H -0.3856 0.9730 0.3678 0.041 Uiso 1 1 calc R . . C143 C -0.1954(2) 0.91644(16) 0.44693(11) 0.0307(4) Uani 1 1 d . . . H143 H -0.1428 0.9851 0.4663 0.037 Uiso 1 1 calc R . . C144 C -0.1566(2) 0.80879(15) 0.47280(9) 0.0230(3) Uani 1 1 d . . . C145 C -0.0397(2) 0.76541(19) 0.52930(10) 0.0306(4) Uani 1 1 d . . . H145 H 0.0343 0.8117 0.5569 0.037 Uiso 1 1 calc R . . C146 C -0.0392(2) 0.6568(2) 0.54152(11) 0.0334(5) Uani 1 1 d . . . H146 H 0.0343 0.6276 0.5797 0.040 Uiso 1 1 calc R . . C147 C -0.1442(2) 0.58495(17) 0.49943(11) 0.0316(4) Uani 1 1 d . . . H147 H -0.1386 0.5092 0.5101 0.038 Uiso 1 1 calc R . . C148 C -0.2520(2) 0.62118(15) 0.44451(10) 0.0256(4) Uani 1 1 d . . . H148 H -0.3189 0.5717 0.4155 0.031 Uiso 1 1 calc R . . C149 C -0.26268(18) 0.73530(14) 0.43130(9) 0.0186(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.01280(10) 0.01528(10) 0.01087(10) -0.00088(7) 0.00363(7) -0.00158(7) C2 0.0181(7) 0.0412(10) 0.0196(8) 0.0084(7) 0.0047(6) 0.0079(7) B3 0.0193(8) 0.0315(10) 0.0181(9) -0.0064(7) 0.0072(7) -0.0101(7) B4 0.0252(9) 0.0176(8) 0.0239(9) 0.0041(7) 0.0143(7) 0.0052(7) B5 0.0140(7) 0.0430(12) 0.0130(8) 0.0027(8) 0.0034(6) 0.0017(7) B6 0.0334(10) 0.0306(11) 0.0247(10) -0.0136(8) 0.0168(8) -0.0186(8) B7 0.0419(11) 0.0172(9) 0.0321(11) 0.0059(8) 0.0238(9) 0.0061(8) B8 0.0154(7) 0.0395(11) 0.0177(8) 0.0020(8) 0.0032(6) -0.0011(7) C9 0.0230(7) 0.0157(7) 0.0238(8) -0.0051(6) 0.0112(6) -0.0035(6) B10 0.0180(8) 0.0298(10) 0.0176(8) 0.0063(7) 0.0073(6) 0.0071(7) C11 0.0144(6) 0.0270(8) 0.0151(7) -0.0020(6) 0.0044(5) 0.0015(6) B11 0.0213(8) 0.0442(12) 0.0156(9) -0.0092(8) 0.0063(7) -0.0120(8) C12 0.0171(7) 0.0292(9) 0.0199(8) -0.0049(7) 0.0079(6) -0.0079(6) B12 0.0479(13) 0.0167(9) 0.0369(12) -0.0084(8) 0.0293(11) -0.0075(9) C13 0.0242(7) 0.0203(8) 0.0194(8) -0.0013(6) 0.0109(6) -0.0062(6) B13 0.0352(11) 0.0288(11) 0.0319(11) 0.0148(9) 0.0195(9) 0.0178(9) Co14 0.01593(10) 0.01543(11) 0.01641(11) -0.00110(7) 0.00813(8) 0.00107(7) C14 0.0198(7) 0.0197(7) 0.0130(7) 0.0000(5) 0.0071(6) -0.0013(6) C15 0.0227(7) 0.0246(8) 0.0146(7) 0.0048(6) 0.0061(6) 0.0056(6) C16 0.0197(7) 0.0342(9) 0.0124(7) -0.0001(6) 0.0023(6) 0.0022(7) C17 0.0218(7) 0.0245(8) 0.0172(7) -0.0054(6) 0.0061(6) -0.0052(6) C18 0.0215(7) 0.0175(7) 0.0167(7) -0.0024(6) 0.0084(6) -0.0001(6) C19 0.0152(6) 0.0199(7) 0.0122(6) -0.0001(5) 0.0048(5) 0.0007(5) C141 0.0163(7) 0.0408(10) 0.0240(9) 0.0043(8) 0.0100(6) 0.0022(7) C142 0.0375(10) 0.0320(10) 0.0425(12) 0.0104(9) 0.0301(9) 0.0162(8) C143 0.0419(11) 0.0232(9) 0.0352(10) -0.0099(8) 0.0274(9) -0.0040(8) C144 0.0256(8) 0.0285(9) 0.0187(8) -0.0088(7) 0.0134(6) -0.0066(7) C145 0.0257(8) 0.0511(13) 0.0166(8) -0.0093(8) 0.0080(7) -0.0088(8) C146 0.0290(9) 0.0539(13) 0.0197(9) 0.0096(8) 0.0106(7) 0.0107(9) C147 0.0347(10) 0.0326(10) 0.0336(10) 0.0081(8) 0.0209(8) 0.0066(8) C148 0.0317(9) 0.0242(9) 0.0254(9) -0.0012(7) 0.0164(7) -0.0033(7) C149 0.0175(7) 0.0240(8) 0.0162(7) -0.0020(6) 0.0083(6) -0.0023(6) _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 C12 2.0419(16) . ? Co1 C13 2.0571(16) . ? Co1 C11 2.0609(16) . ? Co1 B3 2.1204(18) . ? Co1 C14 2.1390(16) . ? Co1 C2 2.1461(17) . ? Co1 C19 2.1594(15) . ? Co1 B4 2.1596(19) . ? Co1 B6 2.165(2) . ? Co1 B5 2.1709(19) . ? Co1 B7 2.178(2) . ? C2 B3 1.654(3) . ? C2 B8 1.690(3) . ? C2 B7 1.695(3) . ? C2 B13 1.702(3) . ? C2 H2 1.0001 . ? B3 C9 1.688(3) . ? B3 B4 1.753(3) . ? B3 B8 1.770(3) . ? B3 H3 1.1200 . ? B4 C9 1.694(3) . ? B4 B5 1.749(3) . ? B4 B10 1.764(3) . ? B4 H4 1.1200 . ? B5 B10 1.757(3) . ? B5 B11 1.768(3) . ? B5 B6 1.787(3) . ? B5 H5 1.1200 . ? B6 B11 1.762(3) . ? B6 B12 1.768(3) . ? B6 B7 1.776(4) . ? B6 H6 1.1200 . ? B7 B12 1.759(3) . ? B7 B13 1.762(3) . ? B7 H7 1.1200 . ? B8 C9 1.655(3) . ? B8 B13 1.757(3) . ? B8 Co14 2.130(2) . ? B8 H8 1.1200 . ? C9 B10 1.686(3) . ? C9 Co14 2.1390(16) . ? C9 H9 1.0001 . ? B10 B11 1.779(3) . ? B10 Co14 2.1481(18) . ? B10 H10 1.1200 . ? C11 C12 1.424(2) . ? C11 C19 1.437(2) . ? C11 H11A 1.0000 . ? B11 B12 1.772(4) . ? B11 Co14 2.1784(19) . ? B11 H11 1.1200 . ? C12 C13 1.422(3) . ? C12 H12A 1.0000 . ? B12 B13 1.755(4) . ? B12 Co14 2.187(2) . ? B12 H12 1.1200 . ? C13 C14 1.440(2) . ? C13 H13A 1.0000 . ? B13 Co14 2.136(2) . ? B13 H13 1.1200 . ? Co14 C142 2.0353(18) . ? Co14 C143 2.0459(18) . ? Co14 C141 2.0626(17) . ? Co14 C149 2.1473(16) . ? Co14 C144 2.1525(18) . ? C14 C15 1.435(2) . ? C14 C19 1.439(2) . ? C15 C16 1.362(3) . ? C15 H15 0.9500 . ? C16 C17 1.432(3) . ? C16 H16 0.9500 . ? C17 C18 1.357(2) . ? C17 H17 0.9500 . ? C18 C19 1.431(2) . ? C18 H18 0.9500 . ? C141 C142 1.416(3) . ? C141 C149 1.438(3) . ? C141 H141 1.0000 . ? C142 C143 1.417(3) . ? C142 H142 1.0000 . ? C143 C144 1.428(3) . ? C143 H143 1.0000 . ? C144 C149 1.431(2) . ? C144 C145 1.447(3) . ? C145 C146 1.351(3) . ? C145 H145 0.9500 . ? C146 C147 1.418(3) . ? C146 H146 0.9500 . ? C147 C148 1.351(3) . ? C147 H147 0.9500 . ? C148 C149 1.422(3) . ? C148 H148 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 Co1 C13 40.59(7) . . ? C12 Co1 C11 40.63(7) . . ? C13 Co1 C11 68.44(7) . . ? C12 Co1 B3 158.66(8) . . ? C13 Co1 B3 141.65(7) . . ? C11 Co1 B3 118.29(8) . . ? C12 Co1 C14 67.05(7) . . ? C13 Co1 C14 40.10(6) . . ? C11 Co1 C14 67.08(6) . . ? B3 Co1 C14 104.54(7) . . ? C12 Co1 C2 150.49(8) . . ? C13 Co1 C2 111.00(7) . . ? C11 Co1 C2 154.41(7) . . ? B3 Co1 C2 45.61(8) . . ? C14 Co1 C2 95.61(7) . . ? C12 Co1 C19 66.70(6) . . ? C13 Co1 C19 66.93(6) . . ? C11 Co1 C19 39.72(6) . . ? B3 Co1 C19 94.17(7) . . ? C14 Co1 C19 39.10(6) . . ? C2 Co1 C19 115.24(7) . . ? C12 Co1 B4 122.95(8) . . ? C13 Co1 B4 161.23(7) . . ? C11 Co1 B4 92.84(7) . . ? B3 Co1 B4 48.36(8) . . ? C14 Co1 B4 134.58(7) . . ? C2 Co1 B4 86.37(7) . . ? C19 Co1 B4 99.80(7) . . ? C12 Co1 B6 89.84(7) . . ? C13 Co1 B6 97.83(7) . . ? C11 Co1 B6 118.89(8) . . ? B3 Co1 B6 108.28(7) . . ? C14 Co1 B6 135.43(7) . . ? C2 Co1 B6 86.69(8) . . ? C19 Co1 B6 156.30(7) . . ? B4 Co1 B6 89.98(8) . . ? C12 Co1 B5 94.95(7) . . ? C13 Co1 B5 129.13(7) . . ? C11 Co1 B5 93.57(7) . . ? B3 Co1 B5 89.11(8) . . ? C14 Co1 B5 159.90(7) . . ? C2 Co1 B5 104.46(7) . . ? C19 Co1 B5 126.75(7) . . ? B4 Co1 B5 47.63(8) . . ? B6 Co1 B5 48.67(9) . . ? C12 Co1 B7 113.24(8) . . ? C13 Co1 B7 89.42(7) . . ? C11 Co1 B7 153.84(8) . . ? B3 Co1 B7 87.66(8) . . ? C14 Co1 B7 105.15(7) . . ? C2 Co1 B7 46.16(9) . . ? C19 Co1 B7 143.35(7) . . ? B4 Co1 B7 108.34(7) . . ? B6 Co1 B7 48.28(10) . . ? B5 Co1 B7 89.84(8) . . ? B3 C2 B8 63.93(12) . . ? B3 C2 B7 125.48(14) . . ? B8 C2 B7 117.35(15) . . ? B3 C2 B13 118.75(14) . . ? B8 C2 B13 62.40(13) . . ? B7 C2 B13 62.49(13) . . ? B3 C2 Co1 66.38(9) . . ? B8 C2 Co1 117.93(12) . . ? B7 C2 Co1 67.91(9) . . ? B13 C2 Co1 118.30(13) . . ? B3 C2 H2 111.9 . . ? B8 C2 H2 117.8 . . ? B7 C2 H2 112.5 . . ? B13 C2 H2 117.7 . . ? Co1 C2 H2 113.6 . . ? C2 B3 C9 105.54(14) . . ? C2 B3 B4 119.71(14) . . ? C9 B3 B4 58.95(11) . . ? C2 B3 B8 59.02(12) . . ? C9 B3 B8 57.12(11) . . ? B4 B3 B8 110.43(14) . . ? C2 B3 Co1 68.02(9) . . ? C9 B3 Co1 111.26(11) . . ? B4 B3 Co1 66.99(9) . . ? B8 B3 Co1 115.47(13) . . ? C2 B3 H3 117.7 . . ? C9 B3 H3 126.1 . . ? B4 B3 H3 116.0 . . ? B8 B3 H3 121.9 . . ? Co1 B3 H3 113.7 . . ? C9 B4 B5 108.45(13) . . ? C9 B4 B3 58.59(11) . . ? B5 B4 B3 118.58(14) . . ? C9 B4 B10 58.33(11) . . ? B5 B4 B10 60.03(11) . . ? B3 B4 B10 109.71(13) . . ? C9 B4 Co1 109.19(11) . . ? B5 B4 Co1 66.52(9) . . ? B3 B4 Co1 64.65(9) . . ? B10 B4 Co1 112.61(12) . . ? C9 B4 H4 124.7 . . ? B5 B4 H4 116.6 . . ? B3 B4 H4 117.4 . . ? B10 B4 H4 122.0 . . ? Co1 B4 H4 116.9 . . ? B4 B5 B10 60.42(11) . . ? B4 B5 B11 112.80(13) . . ? B10 B5 B11 60.63(12) . . ? B4 B5 B6 119.72(14) . . ? B10 B5 B6 110.84(14) . . ? B11 B5 B6 59.43(12) . . ? B4 B5 Co1 65.85(9) . . ? B10 B5 Co1 112.37(11) . . ? B11 B5 Co1 112.54(13) . . ? B6 B5 Co1 65.49(9) . . ? B4 B5 H5 115.5 . . ? B10 B5 H5 121.7 . . ? B11 B5 H5 121.2 . . ? B6 B5 H5 116.9 . . ? Co1 B5 H5 116.5 . . ? B11 B6 B12 60.26(13) . . ? B11 B6 B7 110.72(14) . . ? B12 B6 B7 59.50(13) . . ? B11 B6 B5 59.75(13) . . ? B12 B6 B5 111.42(14) . . ? B7 B6 B5 119.05(14) . . ? B11 B6 Co1 113.06(12) . . ? B12 B6 Co1 113.53(13) . . ? B7 B6 Co1 66.24(10) . . ? B5 B6 Co1 65.84(9) . . ? B11 B6 H6 121.9 . . ? B12 B6 H6 121.4 . . ? B7 B6 H6 116.8 . . ? B5 B6 H6 116.5 . . ? Co1 B6 H6 115.5 . . ? C2 B7 B12 108.87(14) . . ? C2 B7 B13 58.94(13) . . ? B12 B7 B13 59.78(13) . . ? C2 B7 B6 116.94(15) . . ? B12 B7 B6 60.03(13) . . ? B13 B7 B6 111.08(15) . . ? C2 B7 Co1 65.94(9) . . ? B12 B7 Co1 113.32(13) . . ? B13 B7 Co1 113.97(13) . . ? B6 B7 Co1 65.48(9) . . ? C2 B7 H7 118.4 . . ? B12 B7 H7 122.2 . . ? B13 B7 H7 121.3 . . ? B6 B7 H7 117.2 . . ? Co1 B7 H7 115.1 . . ? C9 B8 C2 105.41(13) . . ? C9 B8 B13 118.28(15) . . ? C2 B8 B13 59.13(12) . . ? C9 B8 B3 58.93(11) . . ? C2 B8 B3 57.05(11) . . ? B13 B8 B3 109.90(14) . . ? C9 B8 Co14 67.47(9) . . ? C2 B8 Co14 110.57(13) . . ? B13 B8 Co14 65.83(10) . . ? B3 B8 Co14 114.49(11) . . ? C9 B8 H8 118.2 . . ? C2 B8 H8 125.9 . . ? B13 B8 H8 116.8 . . ? B3 B8 H8 122.1 . . ? Co14 B8 H8 114.7 . . ? B8 C9 B10 125.33(14) . . ? B8 C9 B3 63.96(12) . . ? B10 C9 B3 116.95(13) . . ? B8 C9 B4 119.57(14) . . ? B10 C9 B4 62.90(11) . . ? B3 C9 B4 62.46(11) . . ? B8 C9 Co14 66.93(9) . . ? B10 C9 Co14 67.12(9) . . ? B3 C9 Co14 117.88(12) . . ? B4 C9 Co14 118.74(11) . . ? B8 C9 H9 111.4 . . ? B10 C9 H9 113.0 . . ? B3 C9 H9 118.1 . . ? B4 C9 H9 117.0 . . ? Co14 C9 H9 113.6 . . ? C9 B10 B5 108.40(13) . . ? C9 B10 B4 58.76(11) . . ? B5 B10 B4 59.55(11) . . ? C9 B10 B11 117.96(14) . . ? B5 B10 B11 59.98(12) . . ? B4 B10 B11 111.50(14) . . ? C9 B10 Co14 66.55(8) . . ? B5 B10 Co14 114.21(12) . . ? B4 B10 Co14 115.02(11) . . ? B11 B10 Co14 66.61(9) . . ? C9 B10 H10 118.4 . . ? B5 B10 H10 122.5 . . ? B4 B10 H10 121.3 . . ? B11 B10 H10 116.5 . . ? Co14 B10 H10 113.8 . . ? C12 C11 C19 107.80(15) . . ? C12 C11 Co1 68.97(9) . . ? C19 C11 Co1 73.84(9) . . ? C12 C11 H11A 126.0 . . ? C19 C11 H11A 126.0 . . ? Co1 C11 H11A 126.0 . . ? B6 B11 B5 60.82(12) . . ? B6 B11 B12 60.05(13) . . ? B5 B11 B12 112.16(14) . . ? B6 B11 B10 110.98(14) . . ? B5 B11 B10 59.40(12) . . ? B12 B11 B10 118.89(14) . . ? B6 B11 Co14 113.05(13) . . ? B5 B11 Co14 112.35(12) . . ? B12 B11 Co14 66.30(10) . . ? B10 B11 Co14 64.83(8) . . ? B6 B11 H11 121.3 . . ? B5 B11 H11 121.4 . . ? B12 B11 H11 115.9 . . ? B10 B11 H11 117.3 . . ? Co14 B11 H11 116.3 . . ? C13 C12 C11 108.91(14) . . ? C13 C12 Co1 70.28(9) . . ? C11 C12 Co1 70.40(9) . . ? C13 C12 H12A 125.5 . . ? C11 C12 H12A 125.5 . . ? Co1 C12 H12A 125.5 . . ? B13 B12 B7 60.19(13) . . ? B13 B12 B6 111.80(15) . . ? B7 B12 B6 60.47(13) . . ? B13 B12 B11 118.67(15) . . ? B7 B12 B11 111.06(14) . . ? B6 B12 B11 59.69(13) . . ? B13 B12 Co14 64.53(10) . . ? B7 B12 Co14 111.65(13) . . ? B6 B12 Co14 112.39(13) . . ? B11 B12 Co14 65.80(10) . . ? B13 B12 H12 116.7 . . ? B7 B12 H12 121.7 . . ? B6 B12 H12 121.3 . . ? B11 B12 H12 116.7 . . ? Co14 B12 H12 117.0 . . ? C12 C13 C14 107.64(15) . . ? C12 C13 Co1 69.13(9) . . ? C14 C13 Co1 73.02(9) . . ? C12 C13 H13A 126.1 . . ? C14 C13 H13A 126.1 . . ? Co1 C13 H13A 126.1 . . ? C2 B13 B12 108.77(15) . . ? C2 B13 B8 58.46(12) . . ? B12 B13 B8 120.32(15) . . ? C2 B13 B7 58.57(12) . . ? B12 B13 B7 60.02(14) . . ? B8 B13 B7 110.51(15) . . ? C2 B13 Co14 109.84(12) . . ? B12 B13 Co14 67.59(10) . . ? B8 B13 Co14 65.53(9) . . ? B7 B13 Co14 113.90(14) . . ? C2 B13 H13 124.9 . . ? B12 B13 H13 115.9 . . ? B8 B13 H13 116.6 . . ? B7 B13 H13 121.6 . . ? Co14 B13 H13 115.8 . . ? C142 Co14 C143 40.63(9) . . ? C142 Co14 C141 40.42(8) . . ? C143 Co14 C141 68.33(8) . . ? C142 Co14 B8 106.33(9) . . ? C143 Co14 B8 146.16(9) . . ? C141 Co14 B8 89.72(8) . . ? C142 Co14 B13 88.96(8) . . ? C143 Co14 B13 111.06(9) . . ? C141 Co14 B13 105.36(8) . . ? B8 Co14 B13 48.64(9) . . ? C142 Co14 C9 141.09(8) . . ? C143 Co14 C9 162.05(8) . . ? C141 Co14 C9 104.37(7) . . ? B8 Co14 C9 45.60(8) . . ? B13 Co14 C9 86.51(8) . . ? C142 Co14 C149 66.58(7) . . ? C143 Co14 C149 66.69(7) . . ? C141 Co14 C149 39.88(7) . . ? B8 Co14 C149 112.61(7) . . ? B13 Co14 C149 144.89(8) . . ? C9 Co14 C149 96.96(6) . . ? C142 Co14 B10 162.47(8) . . ? C143 Co14 B10 125.99(9) . . ? C141 Co14 B10 132.09(8) . . ? B8 Co14 B10 87.85(8) . . ? B13 Co14 B10 108.35(8) . . ? C9 Co14 B10 46.33(7) . . ? C149 Co14 B10 98.75(7) . . ? C142 Co14 C144 66.58(8) . . ? C143 Co14 C144 39.66(8) . . ? C141 Co14 C144 66.79(7) . . ? B8 Co14 C144 151.48(8) . . ? B13 Co14 C144 150.68(8) . . ? C9 Co14 C144 122.61(7) . . ? C149 Co14 C144 38.87(6) . . ? B10 Co14 C144 96.04(7) . . ? C142 Co14 B11 131.67(9) . . ? C143 Co14 B11 96.59(8) . . ? C141 Co14 B11 161.75(8) . . ? B8 Co14 B11 108.27(7) . . ? B13 Co14 B11 89.36(9) . . ? C9 Co14 B11 86.94(7) . . ? C149 Co14 B11 125.64(8) . . ? B10 Co14 B11 48.55(9) . . ? C144 Co14 B11 95.09(7) . . ? C142 Co14 B12 100.40(8) . . ? C143 Co14 B12 90.36(8) . . ? C141 Co14 B12 138.12(9) . . ? B8 Co14 B12 89.73(9) . . ? B13 Co14 B12 47.88(10) . . ? C9 Co14 B12 104.82(7) . . ? C149 Co14 B12 156.24(7) . . ? B10 Co14 B12 89.72(8) . . ? C144 Co14 B12 118.45(8) . . ? B11 Co14 B12 47.90(10) . . ? C15 C14 C19 119.77(15) . . ? C15 C14 C13 132.40(16) . . ? C19 C14 C13 107.82(14) . . ? C15 C14 Co1 126.34(11) . . ? C19 C14 Co1 71.21(9) . . ? C13 C14 Co1 66.89(9) . . ? C16 C15 C14 118.06(16) . . ? C16 C15 H15 121.0 . . ? C14 C15 H15 121.0 . . ? C15 C16 C17 121.92(15) . . ? C15 C16 H16 119.0 . . ? C17 C16 H16 119.0 . . ? C18 C17 C16 121.87(15) . . ? C18 C17 H17 119.1 . . ? C16 C17 H17 119.1 . . ? C17 C18 C19 118.22(15) . . ? C17 C18 H18 120.9 . . ? C19 C18 H18 120.9 . . ? C18 C19 C11 132.22(15) . . ? C18 C19 C14 120.11(14) . . ? C11 C19 C14 107.67(14) . . ? C18 C19 Co1 129.14(11) . . ? C11 C19 Co1 66.44(9) . . ? C14 C19 Co1 69.68(9) . . ? C142 C141 C149 107.23(17) . . ? C142 C141 Co14 68.76(10) . . ? C149 C141 Co14 73.23(9) . . ? C142 C141 H141 126.3 . . ? C149 C141 H141 126.3 . . ? Co14 C141 H141 126.3 . . ? C141 C142 C143 109.05(17) . . ? C141 C142 Co14 70.82(10) . . ? C143 C142 Co14 70.08(10) . . ? C141 C142 H142 125.5 . . ? C143 C142 H142 125.5 . . ? Co14 C142 H142 125.5 . . ? C142 C143 C144 107.94(17) . . ? C142 C143 Co14 69.28(11) . . ? C144 C143 Co14 74.20(10) . . ? C142 C143 H143 125.9 . . ? C144 C143 H143 125.9 . . ? Co14 C143 H143 125.9 . . ? C143 C144 C149 107.58(17) . . ? C143 C144 C145 133.42(18) . . ? C149 C144 C145 118.99(17) . . ? C143 C144 Co14 66.14(10) . . ? C149 C144 Co14 70.37(9) . . ? C145 C144 Co14 129.36(12) . . ? C146 C145 C144 117.82(18) . . ? C146 C145 H145 121.1 . . ? C144 C145 H145 121.1 . . ? C145 C146 C147 122.47(19) . . ? C145 C146 H146 118.8 . . ? C147 C146 H146 118.8 . . ? C148 C147 C146 121.81(19) . . ? C148 C147 H147 119.1 . . ? C146 C147 H147 119.1 . . ? C147 C148 C149 118.23(18) . . ? C147 C148 H148 120.9 . . ? C149 C148 H148 120.9 . . ? C148 C149 C144 120.56(16) . . ? C148 C149 C141 131.41(17) . . ? C144 C149 C141 108.03(16) . . ? C148 C149 Co14 128.33(12) . . ? C144 C149 Co14 70.76(9) . . ? C141 C149 Co14 66.88(9) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.873 _refine_diff_density_min -0.355 _refine_diff_density_rms 0.090 # Attachment '- Compound II.cif' data_twin5b3 _database_code_depnum_ccdc_archive 'CCDC 893450' #TrackingRef '- Compound II.cif' _audit_update_record ; 2012-06-28 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H22 B10 Co2' _chemical_formula_sum 'C12 H22 B10 Co2' _chemical_formula_weight 392.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 7.0589(14) _cell_length_b 7.9167(14) _cell_length_c 15.3833(16) _cell_angle_alpha 85.064(3) _cell_angle_beta 81.69(3) _cell_angle_gamma 73.15(3) _cell_volume 813.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8868 _cell_measurement_theta_min 4.77 _cell_measurement_theta_max 34.19 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 396 _exptl_absorpt_coefficient_mu 2.026 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.118 _exptl_absorpt_correction_T_max 0.579 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 43563 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_av_sigmaI/netI 0.0502 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 30.89 _reflns_number_total 5629 _reflns_number_gt 4088 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^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 5629 _refine_ls_number_parameters 256 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.0694 _refine_ls_R_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.1234 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.87109(6) -0.17685(6) 0.34375(3) 0.01295(11) Uani 1 1 d . . . C2 C 1.0290(5) -0.0295(5) 0.2535(2) 0.0192(7) Uani 1 1 d D . . H2 H 1.1867(18) -0.066(5) 0.260(2) 0.023 Uiso 1 1 d D . . B3 B 0.8885(6) 0.0935(5) 0.3338(2) 0.0187(8) Uani 1 1 d D . . H3 H 0.948(3) 0.142(4) 0.3863(13) 0.022 Uiso 1 1 d D . . B4 B 0.6455(6) 0.0740(6) 0.3663(2) 0.0207(8) Uani 1 1 d D . . H4 H 0.571(4) 0.119(4) 0.4326(12) 0.025 Uiso 1 1 d D . . B5 B 0.5642(6) -0.0811(6) 0.3158(3) 0.0257(10) Uani 1 1 d D . . H5 H 0.436(4) -0.114(4) 0.3575(16) 0.031 Uiso 1 1 d D . . B6 B 0.7313(7) -0.2141(6) 0.2345(3) 0.0262(9) Uani 1 1 d D . . H6 H 0.688(5) -0.337(3) 0.228(2) 0.031 Uiso 1 1 d D . . B7 B 0.9741(7) -0.1895(5) 0.2055(2) 0.0242(9) Uani 1 1 d D . . H7 H 1.100(4) -0.304(3) 0.181(2) 0.029 Uiso 1 1 d D . . B8 B 0.9172(6) 0.1843(5) 0.2253(2) 0.0190(8) Uani 1 1 d D . . H8 H 1.001(3) 0.285(3) 0.2157(18) 0.023 Uiso 1 1 d D . . B9 B 0.6858(7) 0.2457(6) 0.2900(3) 0.0224(9) Uani 1 1 d D . . H9 H 0.628(3) 0.3838(18) 0.3138(10) 0.027 Uiso 1 1 d D . . B10 B 0.5087(6) 0.1381(6) 0.2776(2) 0.0259(10) Uani 0.50(4) 1 d P . . H10 H 0.3529(17) 0.215(2) 0.2971(11) 0.031 Uiso 1 1 d D . . C10 C 0.5087(6) 0.1381(6) 0.2776(2) 0.0259(10) Uani 0.50(4) 1 d PD . . C11 C 0.5586(6) -0.0201(6) 0.2067(3) 0.0276(10) Uani 0.50(4) 1 d P . . B11 B 0.5586(6) -0.0201(6) 0.2067(3) 0.0276(10) Uani 0.50(4) 1 d PD . . H11 H 0.428(2) -0.046(2) 0.1847(13) 0.033 Uiso 1 1 d D . . B12 B 0.7853(7) -0.0882(5) 0.1394(3) 0.0254(9) Uani 1 1 d D . . H12C H 0.775(3) -0.142(4) 0.0765(12) 0.030 Uiso 1 1 d D . . B13 B 0.9695(6) 0.0164(5) 0.1497(2) 0.0193(8) Uani 1 1 d D . . H13C H 1.0896(19) 0.026(3) 0.0962(15) 0.023 Uiso 1 1 d D . . Co14 Co 0.67231(6) 0.19575(6) 0.15497(3) 0.01467(11) Uani 1 1 d D . . C11P C 0.8572(6) -0.2351(5) 0.4769(2) 0.0191(8) Uani 1 1 d . . . H11P H 0.7749 -0.1568 0.5243 0.023 Uiso 1 1 calc R . . C12 C 0.7967(6) -0.3600(5) 0.4327(2) 0.0268(8) Uani 1 1 d . . . H12 H 0.6645 -0.3857 0.4442 0.032 Uiso 1 1 calc R . . C13 C 1.0563(5) -0.2463(5) 0.4416(2) 0.0207(7) Uani 1 1 d . . . H13 H 1.1394 -0.1745 0.4587 0.025 Uiso 1 1 calc R . . C14 C 1.1178(6) -0.3756(5) 0.3776(2) 0.0244(8) Uani 1 1 d . . . H14 H 1.2516 -0.4106 0.3415 0.029 Uiso 1 1 calc R . . C15 C 0.9608(7) -0.4447(5) 0.3729(3) 0.0310(10) Uani 1 1 d . . . H15 H 0.9629 -0.5387 0.3330 0.037 Uiso 1 1 calc R . . C141 C 0.5138(7) 0.4546(6) 0.1309(3) 0.0335(10) Uani 1 1 d . . . H141 H 0.4498 0.5432 0.1766 0.040 Uiso 1 1 calc R . . C142 C 0.7415(6) 0.2880(5) 0.0291(2) 0.0253(8) Uani 1 1 d . . . H142 H 0.8681 0.2395 -0.0104 0.030 Uiso 1 1 calc R . . C143 C 0.7073(6) 0.4233(5) 0.0890(2) 0.0235(8) Uani 1 1 d . . . H143 H 0.8058 0.4864 0.0989 0.028 Uiso 1 1 calc R . . C144 C 0.5683(7) 0.2351(6) 0.0340(3) 0.0353(11) Uani 1 1 d U . . H144 H 0.5469 0.1433 -0.0013 0.042 Uiso 1 1 calc R . . C145 C 0.4233(6) 0.3420(6) 0.0992(3) 0.0365(11) Uani 1 1 d U . . H145 H 0.2834 0.3364 0.1176 0.044 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0159(2) 0.0122(2) 0.0099(2) 0.00299(14) -0.00469(15) -0.00203(19) C2 0.0110(16) 0.0281(19) 0.0177(16) 0.0060(13) -0.0036(11) -0.0056(14) B3 0.027(2) 0.0172(18) 0.0121(16) 0.0017(14) -0.0055(14) -0.0068(16) B4 0.018(2) 0.024(2) 0.0121(17) 0.0037(15) 0.0040(14) 0.0016(16) B5 0.018(2) 0.036(3) 0.024(2) 0.0173(18) -0.0066(15) -0.0130(18) B6 0.045(3) 0.019(2) 0.0202(19) 0.0033(15) -0.0181(18) -0.013(2) B7 0.037(3) 0.0158(19) 0.0113(17) -0.0020(14) -0.0015(15) 0.0057(17) B8 0.021(2) 0.024(2) 0.0147(17) 0.0042(14) -0.0076(14) -0.0097(17) B9 0.031(2) 0.0166(19) 0.0136(18) 0.0009(14) -0.0002(15) 0.0008(17) B10 0.0125(19) 0.038(2) 0.0229(19) 0.0124(17) -0.0026(14) -0.0046(17) C10 0.0125(19) 0.038(2) 0.0229(19) 0.0124(17) -0.0026(14) -0.0046(17) C11 0.026(2) 0.032(2) 0.031(2) 0.0152(17) -0.0146(16) -0.0154(18) B11 0.026(2) 0.032(2) 0.031(2) 0.0152(17) -0.0146(16) -0.0154(18) B12 0.045(3) 0.0174(19) 0.0151(18) 0.0046(15) -0.0153(17) -0.0070(19) B13 0.023(2) 0.0213(19) 0.0090(15) 0.0029(14) -0.0008(13) 0.0000(16) Co14 0.0148(2) 0.0158(2) 0.0122(2) 0.00561(15) -0.00501(16) -0.0026(2) C11P 0.0224(19) 0.0229(19) 0.0086(15) 0.0080(13) -0.0042(12) -0.0025(16) C12 0.036(2) 0.025(2) 0.024(2) 0.0184(14) -0.0143(16) -0.0152(19) C13 0.0216(19) 0.0249(19) 0.0149(16) 0.0061(13) -0.0086(13) -0.0046(16) C14 0.027(2) 0.0223(19) 0.0147(16) 0.0037(14) -0.0072(13) 0.0086(16) C15 0.055(3) 0.0160(19) 0.0227(19) 0.0073(15) -0.0177(18) -0.0075(19) C141 0.033(2) 0.027(2) 0.028(2) 0.0127(17) -0.0028(17) 0.0077(19) C142 0.038(2) 0.0219(19) 0.0109(16) 0.0080(13) -0.0040(14) -0.0023(17) C143 0.033(2) 0.0171(17) 0.0182(16) 0.0069(13) -0.0070(14) -0.0037(16) C144 0.062(3) 0.026(2) 0.026(2) 0.0151(16) -0.035(2) -0.017(2) C145 0.0181(19) 0.049(3) 0.039(2) 0.030(2) -0.0163(16) -0.0065(19) _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 C12 2.036(3) . ? Co1 C11P 2.055(3) . ? Co1 C15 2.059(4) . ? Co1 C13 2.070(4) . ? Co1 C14 2.076(4) . ? Co1 C2 2.136(3) . ? Co1 B7 2.147(4) . ? Co1 B6 2.149(4) . ? Co1 B3 2.171(4) . ? Co1 B5 2.171(4) . ? Co1 B4 2.174(4) . ? C2 B3 1.660(5) . ? C2 B7 1.682(6) . ? C2 B13 1.691(5) . ? C2 B8 1.695(5) . ? C2 H2 1.085(10) . ? B3 B9 1.759(6) . ? B3 B4 1.763(6) . ? B3 B8 1.768(5) . ? B3 H3 1.106(10) . ? B4 C10 1.741(6) . ? B4 B10 1.741(6) . ? B4 B5 1.773(6) . ? B4 B9 1.778(5) . ? B4 H4 1.115(10) . ? B5 B11 1.709(5) . ? B5 C11 1.709(5) . ? B5 C10 1.735(6) . ? B5 B10 1.735(6) . ? B5 B6 1.773(6) . ? B5 H5 1.112(10) . ? B6 B11 1.726(6) . ? B6 C11 1.726(6) . ? B6 B12 1.757(6) . ? B6 B7 1.770(6) . ? B6 H6 1.114(10) . ? B7 B12 1.756(6) . ? B7 B13 1.770(5) . ? B7 H7 1.116(10) . ? B8 B9 1.746(6) . ? B8 B13 1.764(5) . ? B8 Co14 2.144(4) . ? B8 H8 1.113(9) . ? B9 C10 1.743(6) . ? B9 B10 1.743(6) . ? B9 Co14 2.167(4) . ? B9 H9 1.124(9) . ? B10 B11 1.658(6) . ? B10 C11 1.658(6) . ? B10 Co14 2.152(4) . ? B10 H10 1.104(9) . ? C10 B11 1.658(6) . ? C10 C11 1.658(6) . ? C10 Co14 2.152(4) . ? C10 H10 1.104(9) . ? C11 B12 1.744(6) . ? C11 Co14 2.139(4) . ? C11 H11 1.107(9) . ? B11 B12 1.744(6) . ? B11 Co14 2.139(4) . ? B11 H11 1.107(9) . ? B12 B13 1.762(6) . ? B12 Co14 2.178(4) . ? B12 H12C 1.113(10) . ? B13 Co14 2.160(4) . ? B13 H13C 1.107(9) . ? Co14 C143 2.051(3) . ? Co14 C142 2.053(3) . ? Co14 C141 2.061(4) . ? Co14 C145 2.061(3) . ? Co14 C144 2.065(4) . ? C11P C13 1.412(5) . ? C11P C12 1.438(5) . ? C11P H11P 1.0000 . ? C12 C15 1.409(6) . ? C12 H12 1.0000 . ? C13 C14 1.414(4) . ? C13 H13 1.0000 . ? C14 C15 1.383(6) . ? C14 H14 1.0000 . ? C15 H15 1.0000 . ? C141 C143 1.385(5) . ? C141 C145 1.390(7) . ? C141 H141 1.0000 . ? C142 C144 1.393(6) . ? C142 C143 1.419(5) . ? C142 H142 1.0000 . ? C143 H143 1.0000 . ? C144 C145 1.456(6) . ? C144 H144 1.0000 . ? C145 H145 1.0000 . ? 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 C12 Co1 C11P 41.15(15) . . ? C12 Co1 C15 40.26(17) . . ? C11P Co1 C15 67.79(13) . . ? C12 Co1 C13 67.74(14) . . ? C11P Co1 C13 40.02(14) . . ? C15 Co1 C13 66.64(16) . . ? C12 Co1 C14 67.14(15) . . ? C11P Co1 C14 67.36(15) . . ? C15 Co1 C14 39.08(17) . . ? C13 Co1 C14 39.88(12) . . ? C12 Co1 C2 164.42(14) . . ? C11P Co1 C2 134.28(14) . . ? C15 Co1 C2 126.55(16) . . ? C13 Co1 C2 100.60(13) . . ? C14 Co1 C2 97.28(14) . . ? C12 Co1 B7 131.20(17) . . ? C11P Co1 B7 160.67(17) . . ? C15 Co1 B7 96.62(16) . . ? C13 Co1 B7 124.30(16) . . ? C14 Co1 B7 93.36(16) . . ? C2 Co1 B7 46.24(16) . . ? C12 Co1 B6 100.37(16) . . ? C11P Co1 B6 138.79(16) . . ? C15 Co1 B6 91.60(17) . . ? C13 Co1 B6 157.25(17) . . ? C14 Co1 B6 118.22(17) . . ? C2 Co1 B6 86.82(15) . . ? B7 Co1 B6 48.66(17) . . ? C12 Co1 B3 141.29(16) . . ? C11P Co1 B3 102.51(14) . . ? C15 Co1 B3 156.81(17) . . ? C13 Co1 B3 92.18(15) . . ? C14 Co1 B3 118.09(16) . . ? C2 Co1 B3 45.33(14) . . ? B7 Co1 B3 87.51(14) . . ? B6 Co1 B3 107.89(15) . . ? C12 Co1 B5 90.09(14) . . ? C11P Co1 B5 106.05(15) . . ? C15 Co1 B5 113.37(18) . . ? C13 Co1 B5 145.33(15) . . ? C14 Co1 B5 152.44(16) . . ? C2 Co1 B5 104.88(13) . . ? B7 Co1 B5 90.36(16) . . ? B6 Co1 B5 48.46(18) . . ? B3 Co1 B5 89.34(16) . . ? C12 Co1 B4 107.79(16) . . ? C11P Co1 B4 90.40(15) . . ? C15 Co1 B4 147.59(16) . . ? C13 Co1 B4 111.97(16) . . ? C14 Co1 B4 151.82(16) . . ? C2 Co1 B4 85.86(14) . . ? B7 Co1 B4 108.38(15) . . ? B6 Co1 B4 89.86(17) . . ? B3 Co1 B4 47.89(15) . . ? B5 Co1 B4 48.17(17) . . ? B3 C2 B7 126.7(3) . . ? B3 C2 B13 119.1(3) . . ? B7 C2 B13 63.3(2) . . ? B3 C2 B8 63.6(2) . . ? B7 C2 B8 118.7(3) . . ? B13 C2 B8 62.8(2) . . ? B3 C2 Co1 68.45(17) . . ? B7 C2 Co1 67.25(17) . . ? B13 C2 Co1 119.4(2) . . ? B8 C2 Co1 120.2(2) . . ? B3 C2 H2 112.7(18) . . ? B7 C2 H2 110.3(19) . . ? B13 C2 H2 116.3(17) . . ? B8 C2 H2 118.0(19) . . ? Co1 C2 H2 112.1(18) . . ? C2 B3 B9 108.4(3) . . ? C2 B3 B4 118.0(3) . . ? B9 B3 B4 60.6(2) . . ? C2 B3 B8 59.2(2) . . ? B9 B3 B8 59.3(2) . . ? B4 B3 B8 112.2(3) . . ? C2 B3 Co1 66.22(17) . . ? B9 B3 Co1 113.8(2) . . ? B4 B3 Co1 66.15(19) . . ? B8 B3 Co1 114.9(2) . . ? C2 B3 H3 124.3(14) . . ? B9 B3 H3 115.5(18) . . ? B4 B3 H3 112.6(12) . . ? B8 B3 H3 119.4(15) . . ? Co1 B3 H3 119.4(17) . . ? C10 B4 B10 0.0(2) . . ? C10 B4 B3 108.9(3) . . ? B10 B4 B3 108.9(3) . . ? C10 B4 B5 59.2(2) . . ? B10 B4 B5 59.2(2) . . ? B3 B4 B5 119.3(3) . . ? C10 B4 B9 59.4(2) . . ? B10 B4 B9 59.4(2) . . ? B3 B4 B9 59.6(2) . . ? B5 B4 B9 111.4(3) . . ? C10 B4 Co1 110.6(3) . . ? B10 B4 Co1 110.6(3) . . ? B3 B4 Co1 65.96(19) . . ? B5 B4 Co1 65.8(2) . . ? B9 B4 Co1 112.8(2) . . ? C10 B4 H4 118.2(16) . . ? B10 B4 H4 118.2(16) . . ? B3 B4 H4 117.7(12) . . ? B5 B4 H4 119.0(12) . . ? B9 B4 H4 114.6(17) . . ? Co1 B4 H4 124.0(18) . . ? B11 B5 C11 0.0(3) . . ? B11 B5 C10 57.6(2) . . ? C11 B5 C10 57.6(2) . . ? B11 B5 B10 57.6(2) . . ? C11 B5 B10 57.6(2) . . ? C10 B5 B10 0.0(2) . . ? B11 B5 B4 108.4(3) . . ? C11 B5 B4 108.4(3) . . ? C10 B5 B4 59.5(2) . . ? B10 B5 B4 59.5(2) . . ? B11 B5 B6 59.4(2) . . ? C11 B5 B6 59.4(2) . . ? C10 B5 B6 109.0(3) . . ? B10 B5 B6 109.0(3) . . ? B4 B5 B6 118.9(3) . . ? B11 B5 Co1 109.9(2) . . ? C11 B5 Co1 109.9(2) . . ? C10 B5 Co1 111.0(2) . . ? B10 B5 Co1 111.0(2) . . ? B4 B5 Co1 66.00(19) . . ? B6 B5 Co1 65.13(19) . . ? B11 B5 H5 122.2(17) . . ? C11 B5 H5 122.2(17) . . ? C10 B5 H5 113.0(19) . . ? B10 B5 H5 113.0(19) . . ? B4 B5 H5 110.9(12) . . ? B6 B5 H5 126.2(14) . . ? Co1 B5 H5 124.1(19) . . ? B11 B6 C11 0.0(3) . . ? B11 B6 B12 60.1(2) . . ? C11 B6 B12 60.1(2) . . ? B11 B6 B7 109.1(3) . . ? C11 B6 B7 109.1(3) . . ? B12 B6 B7 59.7(3) . . ? B11 B6 B5 58.5(2) . . ? C11 B6 B5 58.5(2) . . ? B12 B6 B5 111.9(3) . . ? B7 B6 B5 119.7(3) . . ? B11 B6 Co1 110.2(2) . . ? C11 B6 Co1 110.2(2) . . ? B12 B6 Co1 113.0(3) . . ? B7 B6 Co1 65.62(19) . . ? B5 B6 Co1 66.41(18) . . ? B11 B6 H6 115(2) . . ? C11 B6 H6 115(2) . . ? B12 B6 H6 119.5(18) . . ? B7 B6 H6 125(2) . . ? B5 B6 H6 110.5(19) . . ? Co1 B6 H6 122.5(19) . . ? C2 B7 B12 107.9(3) . . ? C2 B7 B6 117.0(3) . . ? B12 B7 B6 59.8(2) . . ? C2 B7 B13 58.6(2) . . ? B12 B7 B13 60.0(2) . . ? B6 B7 B13 111.8(3) . . ? C2 B7 Co1 66.51(17) . . ? B12 B7 Co1 113.2(3) . . ? B6 B7 Co1 65.72(18) . . ? B13 B7 Co1 115.1(2) . . ? C2 B7 H7 118.0(19) . . ? B12 B7 H7 119.9(19) . . ? B6 B7 H7 120.1(19) . . ? B13 B7 H7 115.6(19) . . ? Co1 B7 H7 119.3(19) . . ? C2 B8 B9 107.4(3) . . ? C2 B8 B13 58.5(2) . . ? B9 B8 B13 120.4(3) . . ? C2 B8 B3 57.2(2) . . ? B9 B8 B3 60.1(2) . . ? B13 B8 B3 109.8(3) . . ? C2 B8 Co14 109.1(2) . . ? B9 B8 Co14 66.8(2) . . ? B13 B8 Co14 66.3(2) . . ? B3 B8 Co14 112.9(2) . . ? C2 B8 H8 121.3(13) . . ? B9 B8 H8 115.7(17) . . ? B13 B8 H8 120.0(17) . . ? B3 B8 H8 115.2(13) . . ? Co14 B8 H8 123.4(10) . . ? C10 B9 B10 0.0(3) . . ? C10 B9 B8 118.5(3) . . ? B10 B9 B8 118.5(3) . . ? C10 B9 B3 109.0(3) . . ? B10 B9 B3 109.0(3) . . ? B8 B9 B3 60.6(2) . . ? C10 B9 B4 59.3(2) . . ? B10 B9 B4 59.3(2) . . ? B8 B9 B4 112.6(3) . . ? B3 B9 B4 59.8(2) . . ? C10 B9 Co14 65.72(19) . . ? B10 B9 Co14 65.72(19) . . ? B8 B9 Co14 65.42(18) . . ? B3 B9 Co14 112.2(2) . . ? B4 B9 Co14 113.4(3) . . ? C10 B9 H9 116.8(12) . . ? B10 B9 H9 116.8(12) . . ? B8 B9 H9 119.1(12) . . ? B3 B9 H9 120.3(11) . . ? B4 B9 H9 116.3(11) . . ? Co14 B9 H9 120.2(9) . . ? B11 B10 C11 0.0(3) . . ? B11 B10 B5 60.4(3) . . ? C11 B10 B5 60.4(3) . . ? B11 B10 B4 112.3(3) . . ? C11 B10 B4 112.3(3) . . ? B5 B10 B4 61.3(2) . . ? B11 B10 B9 121.0(3) . . ? C11 B10 B9 121.0(3) . . ? B5 B10 B9 115.0(3) . . ? B4 B10 B9 61.4(2) . . ? B11 B10 Co14 66.86(19) . . ? C11 B10 Co14 66.86(19) . . ? B5 B10 Co14 116.8(3) . . ? B4 B10 Co14 115.8(2) . . ? B9 B10 Co14 66.68(17) . . ? B11 B10 H10 120.2(11) . . ? C11 B10 H10 120.2(11) . . ? B5 B10 H10 114.2(10) . . ? B4 B10 H10 112.8(11) . . ? B9 B10 H10 114.2(11) . . ? Co14 B10 H10 121.3(10) . . ? B11 C10 C11 0.0(3) . . ? B11 C10 B5 60.4(3) . . ? C11 C10 B5 60.4(3) . . ? B11 C10 B4 112.3(3) . . ? C11 C10 B4 112.3(3) . . ? B5 C10 B4 61.3(2) . . ? B11 C10 B9 121.0(3) . . ? C11 C10 B9 121.0(3) . . ? B5 C10 B9 115.0(3) . . ? B4 C10 B9 61.4(2) . . ? B11 C10 Co14 66.86(19) . . ? C11 C10 Co14 66.86(19) . . ? B5 C10 Co14 116.8(3) . . ? B4 C10 Co14 115.8(2) . . ? B9 C10 Co14 66.68(17) . . ? B11 C10 H10 120.2(11) . . ? C11 C10 H10 120.2(11) . . ? B5 C10 H10 114.2(10) . . ? B4 C10 H10 112.8(11) . . ? B9 C10 H10 114.2(11) . . ? Co14 C10 H10 121.3(10) . . ? C10 C11 B10 0.00(19) . . ? C10 C11 B5 62.0(3) . . ? B10 C11 B5 62.0(3) . . ? C10 C11 B6 115.1(3) . . ? B10 C11 B6 115.1(3) . . ? B5 C11 B6 62.1(2) . . ? C10 C11 B12 123.3(3) . . ? B10 C11 B12 123.3(3) . . ? B5 C11 B12 115.8(3) . . ? B6 C11 B12 60.8(3) . . ? C10 C11 Co14 67.7(2) . . ? B10 C11 Co14 67.7(2) . . ? B5 C11 Co14 118.7(3) . . ? B6 C11 Co14 116.8(3) . . ? B12 C11 Co14 67.35(19) . . ? C10 C11 H11 116.0(11) . . ? B10 C11 H11 116.0(11) . . ? B5 C11 H11 109.1(11) . . ? B6 C11 H11 111.2(11) . . ? B12 C11 H11 116.9(11) . . ? Co14 C11 H11 123.4(10) . . ? C10 B11 B10 0.00(19) . . ? C10 B11 B5 62.0(3) . . ? B10 B11 B5 62.0(3) . . ? C10 B11 B6 115.1(3) . . ? B10 B11 B6 115.1(3) . . ? B5 B11 B6 62.1(2) . . ? C10 B11 B12 123.3(3) . . ? B10 B11 B12 123.3(3) . . ? B5 B11 B12 115.8(3) . . ? B6 B11 B12 60.8(3) . . ? C10 B11 Co14 67.7(2) . . ? B10 B11 Co14 67.7(2) . . ? B5 B11 Co14 118.7(3) . . ? B6 B11 Co14 116.8(3) . . ? B12 B11 Co14 67.35(19) . . ? C10 B11 H11 116.0(11) . . ? B10 B11 H11 116.0(11) . . ? B5 B11 H11 109.1(11) . . ? B6 B11 H11 111.2(11) . . ? B12 B11 H11 116.9(11) . . ? Co14 B11 H11 123.4(10) . . ? B11 B12 C11 0.0(3) . . ? B11 B12 B7 108.9(3) . . ? C11 B12 B7 108.9(3) . . ? B11 B12 B6 59.1(3) . . ? C11 B12 B6 59.1(3) . . ? B7 B12 B6 60.5(2) . . ? B11 B12 B13 117.4(3) . . ? C11 B12 B13 117.4(3) . . ? B7 B12 B13 60.4(2) . . ? B6 B12 B13 112.8(3) . . ? B11 B12 Co14 65.0(2) . . ? C11 B12 Co14 65.0(2) . . ? B7 B12 Co14 112.5(2) . . ? B6 B12 Co14 113.5(3) . . ? B13 B12 Co14 65.50(19) . . ? B11 B12 H12C 114.2(12) . . ? C11 B12 H12C 114.2(12) . . ? B7 B12 H12C 122.7(16) . . ? B6 B12 H12C 114.9(17) . . ? B13 B12 H12C 122.2(13) . . ? Co14 B12 H12C 119.0(19) . . ? C2 B13 B12 107.2(3) . . ? C2 B13 B8 58.7(2) . . ? B12 B13 B8 119.4(3) . . ? C2 B13 B7 58.1(2) . . ? B12 B13 B7 59.6(2) . . ? B8 B13 B7 110.6(3) . . ? C2 B13 Co14 108.5(2) . . ? B12 B13 Co14 66.6(2) . . ? B8 B13 Co14 65.3(2) . . ? B7 B13 Co14 112.7(2) . . ? C2 B13 H13C 118.1(14) . . ? B12 B13 H13C 123.3(18) . . ? B8 B13 H13C 112.8(17) . . ? B7 B13 H13C 119.8(12) . . ? Co14 B13 H13C 122.3(10) . . ? C143 Co14 C142 40.45(13) . . ? C143 Co14 C141 39.38(15) . . ? C142 Co14 C141 67.14(16) . . ? C143 Co14 C145 66.60(16) . . ? C142 Co14 C145 67.42(16) . . ? C141 Co14 C145 39.42(18) . . ? C143 Co14 C144 67.33(15) . . ? C142 Co14 C144 39.54(16) . . ? C141 Co14 C144 67.70(16) . . ? C145 Co14 C144 41.32(18) . . ? C143 Co14 C11 163.56(16) . . ? C142 Co14 C11 132.71(16) . . ? C141 Co14 C11 127.96(17) . . ? C145 Co14 C11 97.12(16) . . ? C144 Co14 C11 99.22(16) . . ? C143 Co14 B11 163.56(16) . . ? C142 Co14 B11 132.71(16) . . ? C141 Co14 B11 127.96(17) . . ? C145 Co14 B11 97.12(16) . . ? C144 Co14 B11 99.22(16) . . ? C11 Co14 B11 0.0(3) . . ? C143 Co14 B8 89.68(15) . . ? C142 Co14 B8 107.02(15) . . ? C141 Co14 B8 110.37(18) . . ? C145 Co14 B8 149.73(18) . . ? C144 Co14 B8 146.00(16) . . ? C11 Co14 B8 106.45(15) . . ? B11 Co14 B8 106.45(15) . . ? C143 Co14 C10 134.41(16) . . ? C142 Co14 C10 162.39(16) . . ? C141 Co14 C10 100.07(16) . . ? C145 Co14 C10 94.98(15) . . ? C144 Co14 C10 125.49(17) . . ? C11 Co14 C10 45.48(16) . . ? B11 Co14 C10 45.48(16) . . ? B8 Co14 C10 88.51(14) . . ? C143 Co14 B10 134.41(16) . . ? C142 Co14 B10 162.39(16) . . ? C141 Co14 B10 100.07(16) . . ? C145 Co14 B10 94.98(15) . . ? C144 Co14 B10 125.49(17) . . ? C11 Co14 B10 45.48(16) . . ? B11 Co14 B10 45.48(16) . . ? B8 Co14 B10 88.51(14) . . ? C10 Co14 B10 0.0(2) . . ? C143 Co14 B13 105.21(15) . . ? C142 Co14 B13 89.67(15) . . ? C141 Co14 B13 143.70(16) . . ? C145 Co14 B13 153.26(16) . . ? C144 Co14 B13 112.00(17) . . ? C11 Co14 B13 88.33(16) . . ? B11 Co14 B13 88.33(16) . . ? B8 Co14 B13 48.38(14) . . ? C10 Co14 B13 107.16(14) . . ? B10 Co14 B13 107.16(14) . . ? C143 Co14 B9 102.27(15) . . ? C142 Co14 B9 140.36(16) . . ? C141 Co14 B9 91.60(18) . . ? C145 Co14 B9 116.88(18) . . ? C144 Co14 B9 157.72(19) . . ? C11 Co14 B9 86.86(16) . . ? B11 Co14 B9 86.86(16) . . ? B8 Co14 B9 47.76(15) . . ? C10 Co14 B9 47.60(16) . . ? B10 Co14 B9 47.60(16) . . ? B13 Co14 B9 89.47(16) . . ? C13 C11P C12 106.9(3) . . ? C13 C11P Co1 70.59(19) . . ? C12 C11P Co1 68.73(18) . . ? C13 C11P H11P 126.6 . . ? C12 C11P H11P 126.6 . . ? Co1 C11P H11P 126.6 . . ? C15 C12 C11P 107.4(3) . . ? C15 C12 Co1 70.7(2) . . ? C11P C12 Co1 70.12(18) . . ? C15 C12 H12 126.3 . . ? C11P C12 H12 126.3 . . ? Co1 C12 H12 126.3 . . ? C11P C13 C14 108.3(3) . . ? C11P C13 Co1 69.4(2) . . ? C14 C13 Co1 70.3(2) . . ? C11P C13 H13 125.8 . . ? C14 C13 H13 125.8 . . ? Co1 C13 H13 125.8 . . ? C15 C14 C13 108.3(4) . . ? C15 C14 Co1 69.8(2) . . ? C13 C14 Co1 69.8(2) . . ? C15 C14 H14 125.8 . . ? C13 C14 H14 125.8 . . ? Co1 C14 H14 125.8 . . ? C14 C15 C12 109.1(4) . . ? C14 C15 Co1 71.2(2) . . ? C12 C15 Co1 69.0(2) . . ? C14 C15 H15 125.5 . . ? C12 C15 H15 125.5 . . ? Co1 C15 H15 125.5 . . ? C143 C141 C145 108.8(4) . . ? C143 C141 Co14 69.9(2) . . ? C145 C141 Co14 70.3(2) . . ? C143 C141 H141 125.6 . . ? C145 C141 H141 125.6 . . ? Co14 C141 H141 125.6 . . ? C144 C142 C143 108.5(4) . . ? C144 C142 Co14 70.7(2) . . ? C143 C142 Co14 69.7(2) . . ? C144 C142 H142 125.8 . . ? C143 C142 H142 125.8 . . ? Co14 C142 H142 125.8 . . ? C141 C143 C142 108.4(4) . . ? C141 C143 Co14 70.7(2) . . ? C142 C143 Co14 69.8(2) . . ? C141 C143 H143 125.8 . . ? C142 C143 H143 125.8 . . ? Co14 C143 H143 125.8 . . ? C142 C144 C145 106.5(4) . . ? C142 C144 Co14 69.8(2) . . ? C145 C144 Co14 69.2(2) . . ? C142 C144 H144 126.7 . . ? C145 C144 H144 126.7 . . ? Co14 C144 H144 126.7 . . ? C141 C145 C144 107.7(3) . . ? C141 C145 Co14 70.3(2) . . ? C144 C145 Co14 69.5(2) . . ? C141 C145 H145 126.2 . . ? C144 C145 H145 126.2 . . ? Co14 C145 H145 126.2 . . ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.217 _refine_diff_density_min -0.723 _refine_diff_density_rms 0.131 # Attachment '- Compound IV.cif' data_twin _database_code_depnum_ccdc_archive 'CCDC 893451' #TrackingRef '- Compound IV.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H31 B10 Co Ru' _chemical_formula_sum 'C17 H31 B10 Co Ru' _chemical_formula_weight 503.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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 8.1374(16) _cell_length_b 9.1518(18) _cell_length_c 14.462(3) _cell_angle_alpha 77.90(3) _cell_angle_beta 87.61(3) _cell_angle_gamma 79.33(3) _cell_volume 1034.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5703 _cell_measurement_theta_min 2.312 _cell_measurement_theta_max 27.016 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 508 _exptl_absorpt_coefficient_mu 1.533 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.843 _exptl_absorpt_correction_T_max 0.926 _exptl_absorpt_process_details 'TWINABS (Sheldrick, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5123 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0758 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 28.61 _reflns_number_total 5123 _reflns_number_gt 3818 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^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 5123 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0737 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1340 _refine_ls_wR_factor_gt 0.1189 _refine_ls_goodness_of_fit_ref 0.946 _refine_ls_restrained_S_all 0.946 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.17646(4) 0.10531(4) 0.76101(2) 0.01393(12) Uani 1 1 d . . . Co14 Co 0.55055(7) -0.28830(7) 0.79636(4) 0.01780(16) Uani 1 1 d . . . C2 C 0.3755(6) 0.0013(5) 0.8739(3) 0.0206(9) Uani 1 1 d . . . H2 H 0.380(6) 0.057(6) 0.927(4) 0.025 Uiso 1 1 d . . . B3 B 0.4585(6) 0.0836(6) 0.7696(4) 0.0196(10) Uani 1 1 d . . . H3 H 0.503(6) 0.185(6) 0.774(3) 0.024 Uiso 1 1 d . . . B4 B 0.3932(6) 0.0491(6) 0.6622(3) 0.0168(10) Uani 1 1 d . . . H4 H 0.409(6) 0.126(5) 0.595(3) 0.020 Uiso 1 1 d . . . B5 B 0.2370(7) -0.0660(6) 0.6672(4) 0.0182(10) Uani 1 1 d . . . H5 H 0.174(6) -0.055(5) 0.611(4) 0.022 Uiso 1 1 d . . . B6 B 0.1494(7) -0.1406(6) 0.7754(4) 0.0230(11) Uani 1 1 d . . . H6 H 0.018(6) -0.160(6) 0.771(4) 0.028 Uiso 1 1 d . . . B7 B 0.2168(7) -0.0994(6) 0.8822(4) 0.0203(10) Uani 1 1 d . . . H7 H 0.138(6) -0.090(6) 0.942(4) 0.024 Uiso 1 1 d . . . B8 B 0.5669(6) -0.0826(6) 0.8438(4) 0.0184(10) Uani 1 1 d . . . H8 H 0.666(6) -0.069(5) 0.875(3) 0.022 Uiso 1 1 d . . . B9 B 0.5764(6) -0.0630(6) 0.7191(4) 0.0196(10) Uani 1 1 d . . . H9 H 0.703(6) -0.053(5) 0.682(3) 0.024 Uiso 1 1 d . . . C10 C 0.4434(6) -0.1430(5) 0.6672(3) 0.0241(10) Uani 1 1 d . . . H10 H 0.504(6) -0.186(6) 0.606(4) 0.029 Uiso 1 1 d . . . B11 B 0.3144(7) -0.2522(6) 0.7265(4) 0.0201(10) Uani 1 1 d . . . H11 H 0.300(6) -0.340(6) 0.692(3) 0.024 Uiso 1 1 d . . . B12 B 0.2963(7) -0.2752(6) 0.8499(4) 0.0216(11) Uani 1 1 d . . . H12 H 0.254(6) -0.378(6) 0.883(3) 0.026 Uiso 1 1 d . . . B13 B 0.4255(7) -0.1921(6) 0.9102(4) 0.0204(10) Uani 1 1 d . . . H13 H 0.455(6) -0.231(5) 0.978(4) 0.025 Uiso 1 1 d . . . C100 C -0.0226(5) 0.2430(5) 0.6596(3) 0.0180(9) Uani 1 1 d . . . C101 C -0.0994(5) 0.1749(5) 0.7445(3) 0.0179(9) Uani 1 1 d . . . H101 H -0.1802 0.1136 0.7408 0.021 Uiso 1 1 calc R . . C102 C -0.0576(5) 0.1969(5) 0.8335(3) 0.0190(9) Uani 1 1 d . . . H102 H -0.1106 0.1506 0.8888 0.023 Uiso 1 1 calc R . . C103 C 0.0624(6) 0.2872(5) 0.8413(3) 0.0184(9) Uani 1 1 d . . . C104 C 0.1402(6) 0.3542(5) 0.7577(3) 0.0178(9) Uani 1 1 d . . . H104 H 0.2214 0.4149 0.7619 0.021 Uiso 1 1 calc R . . C105 C 0.0987(6) 0.3321(5) 0.6678(3) 0.0186(9) Uani 1 1 d . . . H105 H 0.1529 0.3775 0.6127 0.022 Uiso 1 1 calc R . . C106 C 0.1114(6) 0.3059(5) 0.9362(3) 0.0230(10) Uani 1 1 d . . . H10G H 0.0375 0.3936 0.9534 0.034 Uiso 1 1 calc R . . H10H H 0.2273 0.3221 0.9337 0.034 Uiso 1 1 calc R . . H10I H 0.1014 0.2141 0.9835 0.034 Uiso 1 1 calc R . . C107 C -0.0796(5) 0.2207(5) 0.5650(3) 0.0189(9) Uani 1 1 d . . . H107 H -0.0877 0.1111 0.5725 0.023 Uiso 1 1 calc R . . C108 C -0.2572(6) 0.3151(6) 0.5436(3) 0.0264(10) Uani 1 1 d . . . H10D H -0.2545 0.4228 0.5399 0.040 Uiso 1 1 calc R . . H10E H -0.3339 0.2808 0.5941 0.040 Uiso 1 1 calc R . . H10F H -0.2956 0.3015 0.4831 0.040 Uiso 1 1 calc R . . C109 C 0.0380(6) 0.2587(5) 0.4834(3) 0.0249(10) Uani 1 1 d . . . H10A H 0.0454 0.3666 0.4729 0.037 Uiso 1 1 calc R . . H10B H -0.0043 0.2371 0.4262 0.037 Uiso 1 1 calc R . . H10C H 0.1493 0.1969 0.4983 0.037 Uiso 1 1 calc R . . C140 C 0.7762(7) -0.3834(6) 0.7455(4) 0.0327(12) Uani 1 1 d . . . H140 H 0.8420 -0.3325 0.6924 0.039 Uiso 1 1 calc R . . C141 C 0.6521(8) -0.4688(6) 0.7366(4) 0.0392(14) Uani 1 1 d . . . H141 H 0.6153 -0.4895 0.6762 0.047 Uiso 1 1 calc R . . C142 C 0.5917(6) -0.5215(5) 0.8267(4) 0.0291(11) Uani 1 1 d . . . H142 H 0.5037 -0.5862 0.8420 0.035 Uiso 1 1 calc R . . C143 C 0.6748(6) -0.4671(5) 0.8923(3) 0.0226(10) Uani 1 1 d . . . H143 H 0.6568 -0.4870 0.9623 0.027 Uiso 1 1 calc R . . C144 C 0.7905(6) -0.3813(5) 0.8421(4) 0.0232(10) Uani 1 1 d . . . H144 H 0.8686 -0.3299 0.8700 0.028 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01474(19) 0.01268(18) 0.01448(18) -0.00118(12) -0.00172(12) -0.00419(12) Co14 0.0207(3) 0.0142(3) 0.0176(3) -0.0030(2) -0.0027(2) -0.0006(2) C2 0.024(2) 0.019(2) 0.020(2) -0.0044(18) -0.0059(18) -0.0051(18) B3 0.015(2) 0.016(2) 0.028(3) -0.005(2) 0.000(2) -0.0032(19) B4 0.021(2) 0.017(2) 0.013(2) -0.0023(18) 0.0016(19) -0.0068(19) B5 0.023(3) 0.015(2) 0.018(2) -0.0035(19) -0.005(2) -0.0038(19) B6 0.024(3) 0.022(3) 0.027(3) -0.004(2) -0.003(2) -0.014(2) B7 0.024(3) 0.021(3) 0.014(2) 0.0021(19) -0.002(2) -0.006(2) B8 0.016(2) 0.018(2) 0.019(2) -0.0043(19) -0.002(2) 0.0016(19) B9 0.019(2) 0.019(2) 0.023(3) -0.009(2) -0.004(2) -0.004(2) C10 0.034(3) 0.017(2) 0.020(2) 0.0002(18) -0.006(2) -0.005(2) B11 0.025(3) 0.020(3) 0.017(2) -0.002(2) -0.001(2) -0.008(2) B12 0.024(3) 0.014(2) 0.024(3) 0.000(2) -0.002(2) -0.003(2) B13 0.028(3) 0.016(2) 0.017(2) -0.0027(19) -0.003(2) -0.002(2) C100 0.017(2) 0.013(2) 0.020(2) 0.0015(17) 0.0009(17) 0.0004(16) C101 0.013(2) 0.022(2) 0.018(2) -0.0037(17) -0.0039(17) -0.0030(17) C102 0.014(2) 0.021(2) 0.021(2) -0.0052(18) 0.0023(17) 0.0010(17) C103 0.021(2) 0.014(2) 0.019(2) -0.0051(17) -0.0020(17) 0.0002(17) C104 0.023(2) 0.0070(19) 0.024(2) -0.0037(16) -0.0035(18) -0.0026(16) C105 0.024(2) 0.012(2) 0.017(2) 0.0025(16) -0.0038(18) -0.0037(17) C106 0.031(3) 0.022(2) 0.016(2) -0.0057(18) -0.0049(19) -0.0023(19) C107 0.019(2) 0.021(2) 0.017(2) -0.0047(17) -0.0043(17) -0.0048(18) C108 0.022(2) 0.036(3) 0.021(2) -0.003(2) -0.0092(19) -0.004(2) C109 0.031(3) 0.026(3) 0.017(2) -0.0024(19) -0.0064(19) -0.006(2) C140 0.036(3) 0.024(3) 0.027(3) 0.002(2) 0.009(2) 0.012(2) C141 0.054(4) 0.026(3) 0.033(3) -0.017(2) -0.015(3) 0.019(3) C142 0.024(2) 0.016(2) 0.048(3) -0.011(2) -0.009(2) 0.0010(19) C143 0.025(2) 0.013(2) 0.025(2) 0.0030(18) -0.0050(19) 0.0028(18) C144 0.016(2) 0.016(2) 0.034(3) -0.0022(19) -0.0026(19) 0.0024(17) _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 Ru1 C105 2.222(4) . ? Ru1 C101 2.226(4) . ? Ru1 C104 2.233(4) . ? Ru1 C100 2.243(4) . ? Ru1 C102 2.245(4) . ? Ru1 B5 2.256(5) . ? Ru1 C103 2.265(4) . ? Ru1 B7 2.266(5) . ? Ru1 B6 2.267(5) . ? Ru1 B3 2.273(5) . ? Ru1 B4 2.276(5) . ? Ru1 C2 2.280(4) . ? Co14 C143 2.044(4) . ? Co14 C141 2.047(5) . ? Co14 C142 2.053(5) . ? Co14 C140 2.058(5) . ? Co14 C144 2.057(4) . ? Co14 B11 2.147(5) . ? Co14 B13 2.158(5) . ? Co14 B8 2.162(5) . ? Co14 C10 2.164(5) . ? Co14 B12 2.170(6) . ? Co14 B9 2.172(5) . ? C2 B8 1.687(7) . ? C2 B7 1.707(7) . ? C2 B3 1.711(7) . ? C2 B13 1.714(7) . ? C2 H2 1.01(5) . ? B3 B4 1.768(7) . ? B3 B9 1.769(7) . ? B3 B8 1.772(7) . ? B3 H3 1.07(5) . ? B4 C10 1.716(7) . ? B4 B9 1.770(7) . ? B4 B5 1.785(7) . ? B4 H4 1.09(5) . ? B5 C10 1.696(7) . ? B5 B6 1.750(8) . ? B5 B11 1.753(7) . ? B5 H5 0.96(5) . ? B6 B11 1.750(8) . ? B6 B12 1.765(8) . ? B6 B7 1.794(7) . ? B6 H6 1.12(5) . ? B7 B12 1.768(7) . ? B7 B13 1.774(8) . ? B7 H7 1.07(5) . ? B8 B9 1.775(7) . ? B8 B13 1.785(8) . ? B8 H8 0.98(5) . ? B9 C10 1.691(7) . ? B9 H9 1.15(5) . ? C10 B11 1.671(7) . ? C10 H10 1.11(5) . ? B11 B12 1.756(7) . ? B11 H11 1.06(5) . ? B12 B13 1.759(7) . ? B12 H12 1.08(5) . ? B13 H13 0.99(5) . ? C100 C105 1.414(6) . ? C100 C101 1.432(6) . ? C100 C107 1.527(6) . ? C101 C102 1.408(6) . ? C101 H101 0.9500 . ? C102 C103 1.413(6) . ? C102 H102 0.9500 . ? C103 C104 1.417(6) . ? C103 C106 1.496(6) . ? C104 C105 1.421(6) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 H10G 0.9800 . ? C106 H10H 0.9800 . ? C106 H10I 0.9800 . ? C107 C109 1.513(6) . ? C107 C108 1.547(6) . ? C107 H107 1.0000 . ? C108 H10D 0.9800 . ? C108 H10E 0.9800 . ? C108 H10F 0.9800 . ? C109 H10A 0.9800 . ? C109 H10B 0.9800 . ? C109 H10C 0.9800 . ? C140 C141 1.411(8) . ? C140 C144 1.412(7) . ? C140 H140 1.0000 . ? C141 C142 1.394(8) . ? C141 H141 1.0000 . ? C142 C143 1.409(7) . ? C142 H142 1.0000 . ? C143 C144 1.417(7) . ? C143 H143 1.0000 . ? C144 H144 1.0000 . ? 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 C105 Ru1 C101 66.46(17) . . ? C105 Ru1 C104 37.19(15) . . ? C101 Ru1 C104 78.03(16) . . ? C105 Ru1 C100 36.93(16) . . ? C101 Ru1 C100 37.37(16) . . ? C104 Ru1 C100 66.77(16) . . ? C105 Ru1 C102 78.43(17) . . ? C101 Ru1 C102 36.70(15) . . ? C104 Ru1 C102 65.78(17) . . ? C100 Ru1 C102 66.94(16) . . ? C105 Ru1 B5 107.45(17) . . ? C101 Ru1 B5 102.11(17) . . ? C104 Ru1 B5 142.10(18) . . ? C100 Ru1 B5 90.16(17) . . ? C102 Ru1 B5 133.70(18) . . ? C105 Ru1 C103 66.82(16) . . ? C101 Ru1 C103 66.15(16) . . ? C104 Ru1 C103 36.72(16) . . ? C100 Ru1 C103 79.17(16) . . ? C102 Ru1 C103 36.51(16) . . ? B5 Ru1 C103 168.08(17) . . ? C105 Ru1 B7 166.07(18) . . ? C101 Ru1 B7 105.77(18) . . ? C104 Ru1 B7 131.85(18) . . ? C100 Ru1 B7 140.57(18) . . ? C102 Ru1 B7 88.61(19) . . ? B5 Ru1 B7 85.16(19) . . ? C103 Ru1 B7 99.67(18) . . ? C105 Ru1 B6 140.73(17) . . ? C101 Ru1 B6 89.50(19) . . ? C104 Ru1 B6 166.47(19) . . ? C100 Ru1 B6 106.16(18) . . ? C102 Ru1 B6 101.02(19) . . ? B5 Ru1 B6 45.5(2) . . ? C103 Ru1 B6 132.58(19) . . ? B7 Ru1 B6 46.62(19) . . ? C105 Ru1 B3 103.16(18) . . ? C101 Ru1 B3 168.83(17) . . ? C104 Ru1 B3 91.17(18) . . ? C100 Ru1 B3 135.06(18) . . ? C102 Ru1 B3 140.09(17) . . ? B5 Ru1 B3 84.63(19) . . ? C103 Ru1 B3 106.66(18) . . ? B7 Ru1 B3 83.50(19) . . ? B6 Ru1 B3 101.51(19) . . ? C105 Ru1 B4 90.66(18) . . ? C101 Ru1 B4 134.89(16) . . ? C104 Ru1 B4 107.36(18) . . ? C100 Ru1 B4 102.15(17) . . ? C102 Ru1 B4 168.52(17) . . ? B5 Ru1 B4 46.39(18) . . ? C103 Ru1 B4 140.98(17) . . ? B7 Ru1 B4 102.56(19) . . ? B6 Ru1 B4 85.14(19) . . ? B3 Ru1 B4 45.76(18) . . ? C105 Ru1 C2 135.67(16) . . ? C101 Ru1 C2 141.11(17) . . ? C104 Ru1 C2 103.91(16) . . ? C100 Ru1 C2 170.41(16) . . ? C102 Ru1 C2 107.82(17) . . ? B5 Ru1 C2 99.01(17) . . ? C103 Ru1 C2 91.95(16) . . ? B7 Ru1 C2 44.12(18) . . ? B6 Ru1 C2 82.48(18) . . ? B3 Ru1 C2 44.15(18) . . ? B4 Ru1 C2 82.45(17) . . ? C143 Co14 C141 67.4(2) . . ? C143 Co14 C142 40.22(19) . . ? C141 Co14 C142 39.7(2) . . ? C143 Co14 C140 67.4(2) . . ? C141 Co14 C140 40.2(2) . . ? C142 Co14 C140 67.1(2) . . ? C143 Co14 C144 40.41(19) . . ? C141 Co14 C144 67.7(2) . . ? C142 Co14 C144 67.63(19) . . ? C140 Co14 C144 40.1(2) . . ? C143 Co14 B11 132.3(2) . . ? C141 Co14 B11 93.9(2) . . ? C142 Co14 B11 97.5(2) . . ? C140 Co14 B11 125.0(2) . . ? C144 Co14 B11 161.5(2) . . ? C143 Co14 B13 90.1(2) . . ? C141 Co14 B13 152.2(2) . . ? C142 Co14 B13 112.5(2) . . ? C140 Co14 B13 145.6(2) . . ? C144 Co14 B13 106.1(2) . . ? B11 Co14 B13 89.4(2) . . ? C143 Co14 B8 107.54(19) . . ? C141 Co14 B8 151.9(2) . . ? C142 Co14 B8 147.2(2) . . ? C140 Co14 B8 111.7(2) . . ? C144 Co14 B8 90.41(19) . . ? B11 Co14 B8 107.6(2) . . ? B13 Co14 B8 48.8(2) . . ? C143 Co14 C10 163.41(19) . . ? C141 Co14 C10 96.0(2) . . ? C142 Co14 C10 125.93(19) . . ? C140 Co14 C10 100.0(2) . . ? C144 Co14 C10 134.3(2) . . ? B11 Co14 C10 45.60(19) . . ? B13 Co14 C10 105.85(19) . . ? B8 Co14 C10 86.87(18) . . ? C143 Co14 B12 101.5(2) . . ? C141 Co14 B12 118.4(2) . . ? C142 Co14 B12 91.9(2) . . ? C140 Co14 B12 157.9(2) . . ? C144 Co14 B12 139.1(2) . . ? B11 Co14 B12 48.0(2) . . ? B13 Co14 B12 48.0(2) . . ? B8 Co14 B12 89.6(2) . . ? C10 Co14 B12 86.5(2) . . ? C143 Co14 B9 140.80(19) . . ? C141 Co14 B9 117.4(2) . . ? C142 Co14 B9 156.7(2) . . ? C140 Co14 B9 91.6(2) . . ? C144 Co14 B9 102.56(19) . . ? B11 Co14 B9 86.91(19) . . ? B13 Co14 B9 90.3(2) . . ? B8 Co14 B9 48.34(19) . . ? C10 Co14 B9 45.90(18) . . ? B12 Co14 B9 107.7(2) . . ? B8 C2 B7 117.8(4) . . ? B8 C2 B3 62.9(3) . . ? B7 C2 B3 124.3(3) . . ? B8 C2 B13 63.3(3) . . ? B7 C2 B13 62.5(3) . . ? B3 C2 B13 118.1(4) . . ? B8 C2 Ru1 120.3(3) . . ? B7 C2 Ru1 67.5(2) . . ? B3 C2 Ru1 67.7(2) . . ? B13 C2 Ru1 120.0(3) . . ? B8 C2 H2 112(3) . . ? B7 C2 H2 115(3) . . ? B3 C2 H2 114(3) . . ? B13 C2 H2 113(3) . . ? Ru1 C2 H2 117(3) . . ? C2 B3 B4 119.2(4) . . ? C2 B3 B9 108.0(4) . . ? B4 B3 B9 60.1(3) . . ? C2 B3 B8 57.9(3) . . ? B4 B3 B8 112.8(4) . . ? B9 B3 B8 60.2(3) . . ? C2 B3 Ru1 68.1(2) . . ? B4 B3 Ru1 67.2(2) . . ? B9 B3 Ru1 115.1(3) . . ? B8 B3 Ru1 116.6(3) . . ? C2 B3 H3 113(3) . . ? B4 B3 H3 123(3) . . ? B9 B3 H3 123(3) . . ? B8 B3 H3 114(3) . . ? Ru1 B3 H3 116(3) . . ? C10 B4 B3 107.5(3) . . ? C10 B4 B9 58.0(3) . . ? B3 B4 B9 60.0(3) . . ? C10 B4 B5 57.9(3) . . ? B3 B4 B5 118.2(4) . . ? B9 B4 B5 109.2(3) . . ? C10 B4 Ru1 111.1(3) . . ? B3 B4 Ru1 67.0(2) . . ? B9 B4 Ru1 114.9(3) . . ? B5 B4 Ru1 66.2(2) . . ? C10 B4 H4 118(2) . . ? B3 B4 H4 121(2) . . ? B9 B4 H4 117(3) . . ? B5 B4 H4 117(2) . . ? Ru1 B4 H4 121(3) . . ? C10 B5 B6 108.8(4) . . ? C10 B5 B11 57.9(3) . . ? B6 B5 B11 59.9(3) . . ? C10 B5 B4 59.0(3) . . ? B6 B5 B4 120.8(4) . . ? B11 B5 B4 110.1(4) . . ? C10 B5 Ru1 112.9(3) . . ? B6 B5 Ru1 67.6(2) . . ? B11 B5 Ru1 114.9(3) . . ? B4 B5 Ru1 67.4(2) . . ? C10 B5 H5 118(3) . . ? B6 B5 H5 118(3) . . ? B11 B5 H5 116(3) . . ? B4 B5 H5 117(3) . . ? Ru1 B5 H5 121(3) . . ? B5 B6 B11 60.1(3) . . ? B5 B6 B12 112.3(4) . . ? B11 B6 B12 59.9(3) . . ? B5 B6 B7 119.4(4) . . ? B11 B6 B7 109.8(4) . . ? B12 B6 B7 59.6(3) . . ? B5 B6 Ru1 66.9(2) . . ? B11 B6 Ru1 114.5(3) . . ? B12 B6 Ru1 115.5(3) . . ? B7 B6 Ru1 66.6(2) . . ? B5 B6 H6 115(3) . . ? B11 B6 H6 120(3) . . ? B12 B6 H6 120(3) . . ? B7 B6 H6 119(3) . . ? Ru1 B6 H6 115(3) . . ? C2 B7 B12 108.2(4) . . ? C2 B7 B13 58.9(3) . . ? B12 B7 B13 59.5(3) . . ? C2 B7 B6 117.7(4) . . ? B12 B7 B6 59.4(3) . . ? B13 B7 B6 111.1(4) . . ? C2 B7 Ru1 68.4(2) . . ? B12 B7 Ru1 115.5(3) . . ? B13 B7 Ru1 117.8(3) . . ? B6 B7 Ru1 66.7(2) . . ? C2 B7 H7 114(3) . . ? B12 B7 H7 123(3) . . ? B13 B7 H7 114(3) . . ? B6 B7 H7 123(3) . . ? Ru1 B7 H7 115(3) . . ? C2 B8 B3 59.2(3) . . ? C2 B8 B9 108.8(4) . . ? B3 B8 B9 59.8(3) . . ? C2 B8 B13 59.1(3) . . ? B3 B8 B13 111.4(4) . . ? B9 B8 B13 119.3(4) . . ? C2 B8 Co14 110.1(3) . . ? B3 B8 Co14 113.1(3) . . ? B9 B8 Co14 66.1(2) . . ? B13 B8 Co14 65.5(2) . . ? C2 B8 H8 119(3) . . ? B3 B8 H8 115(3) . . ? B9 B8 H8 117(3) . . ? B13 B8 H8 119(3) . . ? Co14 B8 H8 123(3) . . ? C10 B9 B3 108.6(4) . . ? C10 B9 B4 59.4(3) . . ? B3 B9 B4 60.0(3) . . ? C10 B9 B8 118.2(4) . . ? B3 B9 B8 60.0(3) . . ? B4 B9 B8 112.6(4) . . ? C10 B9 Co14 66.8(2) . . ? B3 B9 Co14 112.7(3) . . ? B4 B9 Co14 115.5(3) . . ? B8 B9 Co14 65.5(2) . . ? C10 B9 H9 117(2) . . ? B3 B9 H9 123(2) . . ? B4 B9 H9 118(2) . . ? B8 B9 H9 118(2) . . ? Co14 B9 H9 116(2) . . ? B11 C10 B9 124.2(4) . . ? B11 C10 B5 62.7(3) . . ? B9 C10 B5 117.6(4) . . ? B11 C10 B4 117.8(4) . . ? B9 C10 B4 62.6(3) . . ? B5 C10 B4 63.1(3) . . ? B11 C10 Co14 66.7(2) . . ? B9 C10 Co14 67.3(2) . . ? B5 C10 Co14 118.1(3) . . ? B4 C10 Co14 118.5(3) . . ? B11 C10 H10 113(3) . . ? B9 C10 H10 110(3) . . ? B5 C10 H10 122(3) . . ? B4 C10 H10 120(3) . . ? Co14 C10 H10 109(3) . . ? C10 B11 B6 110.0(4) . . ? C10 B11 B5 59.3(3) . . ? B6 B11 B5 59.9(3) . . ? C10 B11 B12 120.1(4) . . ? B6 B11 B12 60.5(3) . . ? B5 B11 B12 112.7(4) . . ? C10 B11 Co14 67.7(2) . . ? B6 B11 Co14 115.1(3) . . ? B5 B11 Co14 116.3(3) . . ? B12 B11 Co14 66.7(2) . . ? C10 B11 H11 112(3) . . ? B6 B11 H11 124(3) . . ? B5 B11 H11 116(3) . . ? B12 B11 H11 121(3) . . ? Co14 B11 H11 114(3) . . ? B11 B12 B13 119.0(4) . . ? B11 B12 B6 59.6(3) . . ? B13 B12 B6 113.2(4) . . ? B11 B12 B7 110.7(4) . . ? B13 B12 B7 60.4(3) . . ? B6 B12 B7 61.0(3) . . ? B11 B12 Co14 65.3(2) . . ? B13 B12 Co14 65.7(2) . . ? B6 B12 Co14 113.3(3) . . ? B7 B12 Co14 112.6(3) . . ? B11 B12 H12 113(3) . . ? B13 B12 H12 121(3) . . ? B6 B12 H12 115(3) . . ? B7 B12 H12 122(3) . . ? Co14 B12 H12 119(3) . . ? C2 B13 B12 108.4(4) . . ? C2 B13 B7 58.6(3) . . ? B12 B13 B7 60.1(3) . . ? C2 B13 B8 57.6(3) . . ? B12 B13 B8 119.0(4) . . ? B7 B13 B8 109.5(4) . . ? C2 B13 Co14 109.2(3) . . ? B12 B13 Co14 66.4(2) . . ? B7 B13 Co14 112.9(3) . . ? B8 B13 Co14 65.7(2) . . ? C2 B13 H13 117(3) . . ? B12 B13 H13 122(3) . . ? B7 B13 H13 118(3) . . ? B8 B13 H13 115(3) . . ? Co14 B13 H13 124(3) . . ? C105 C100 C101 117.8(4) . . ? C105 C100 C107 123.5(4) . . ? C101 C100 C107 118.6(4) . . ? C105 C100 Ru1 70.7(2) . . ? C101 C100 Ru1 70.7(2) . . ? C107 C100 Ru1 131.6(3) . . ? C102 C101 C100 121.3(4) . . ? C102 C101 Ru1 72.4(2) . . ? C100 C101 Ru1 72.0(2) . . ? C102 C101 H101 119.3 . . ? C100 C101 H101 119.3 . . ? Ru1 C101 H101 128.6 . . ? C101 C102 C103 120.7(4) . . ? C101 C102 Ru1 70.9(2) . . ? C103 C102 Ru1 72.5(2) . . ? C101 C102 H102 119.7 . . ? C103 C102 H102 119.7 . . ? Ru1 C102 H102 129.3 . . ? C102 C103 C104 118.5(4) . . ? C102 C103 C106 120.7(4) . . ? C104 C103 C106 120.8(4) . . ? C102 C103 Ru1 71.0(2) . . ? C104 C103 Ru1 70.4(2) . . ? C106 C103 Ru1 128.0(3) . . ? C103 C104 C105 121.1(4) . . ? C103 C104 Ru1 72.9(2) . . ? C105 C104 Ru1 71.0(2) . . ? C103 C104 H104 119.5 . . ? C105 C104 H104 119.5 . . ? Ru1 C104 H104 129.1 . . ? C100 C105 C104 120.6(4) . . ? C100 C105 Ru1 72.4(2) . . ? C104 C105 Ru1 71.8(2) . . ? C100 C105 H105 119.7 . . ? C104 C105 H105 119.7 . . ? Ru1 C105 H105 128.4 . . ? C103 C106 H10G 109.5 . . ? C103 C106 H10H 109.5 . . ? H10G C106 H10H 109.5 . . ? C103 C106 H10I 109.5 . . ? H10G C106 H10I 109.5 . . ? H10H C106 H10I 109.5 . . ? C109 C107 C100 114.3(4) . . ? C109 C107 C108 110.9(4) . . ? C100 C107 C108 108.6(4) . . ? C109 C107 H107 107.6 . . ? C100 C107 H107 107.6 . . ? C108 C107 H107 107.6 . . ? C107 C108 H10D 109.5 . . ? C107 C108 H10E 109.5 . . ? H10D C108 H10E 109.5 . . ? C107 C108 H10F 109.5 . . ? H10D C108 H10F 109.5 . . ? H10E C108 H10F 109.5 . . ? C107 C109 H10A 109.5 . . ? C107 C109 H10B 109.5 . . ? H10A C109 H10B 109.5 . . ? C107 C109 H10C 109.5 . . ? H10A C109 H10C 109.5 . . ? H10B C109 H10C 109.5 . . ? C141 C140 C144 108.2(5) . . ? C141 C140 Co14 69.5(3) . . ? C144 C140 Co14 69.9(3) . . ? C141 C140 H140 125.9 . . ? C144 C140 H140 125.9 . . ? Co14 C140 H140 125.9 . . ? C142 C141 C140 108.2(4) . . ? C142 C141 Co14 70.4(3) . . ? C140 C141 Co14 70.3(3) . . ? C142 C141 H141 125.9 . . ? C140 C141 H141 125.9 . . ? Co14 C141 H141 125.9 . . ? C141 C142 C143 108.3(5) . . ? C141 C142 Co14 69.9(3) . . ? C143 C142 Co14 69.5(3) . . ? C141 C142 H142 125.9 . . ? C143 C142 H142 125.9 . . ? Co14 C142 H142 125.9 . . ? C142 C143 C144 108.1(4) . . ? C142 C143 Co14 70.2(3) . . ? C144 C143 Co14 70.3(3) . . ? C142 C143 H143 125.9 . . ? C144 C143 H143 125.9 . . ? Co14 C143 H143 125.9 . . ? C140 C144 C143 107.2(5) . . ? C140 C144 Co14 70.0(3) . . ? C143 C144 Co14 69.3(3) . . ? C140 C144 H144 126.4 . . ? C143 C144 H144 126.4 . . ? Co14 C144 H144 126.4 . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.786 _refine_diff_density_min -1.198 _refine_diff_density_rms 0.163