# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Anil J. Elias' _publ_contact_author_email elias@chemistry.iitd.ac.in _publ_author_name A.Elias data_1 #TrackingRef '1.cif' _database_code_depnum_ccdc_archive 'CCDC 803898' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H44 Co2 O4' _chemical_formula_sum 'C58 H44 Co2 O4' _chemical_formula_weight 922.79 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall -P2yn 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 13.454(3) _cell_length_b 11.491(2) _cell_length_c 13.887(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.526(4) _cell_angle_gamma 90.00 _cell_volume 2133.0(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2072 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 23.92 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.268 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.085 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 956.0 _exptl_absorpt_coefficient_mu 0.829 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.829 _exptl_absorpt_correction_T_max 0.932 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _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 10821 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_sigmaI/netI 0.0673 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 25.50 _reflns_number_total 3944 _reflns_number_gt 3069 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.4706P] 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 3944 _refine_ls_number_parameters 290 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0798 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1318 _refine_ls_wR_factor_gt 0.1241 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.093 _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 0.62352(3) 0.03511(4) 0.88325(4) 0.02238(18) Uani 1 1 d . . . O1 O 0.6747(2) -0.0911(3) 0.6353(2) 0.0416(7) Uani 1 1 d . . . O2 O 0.71191(19) 0.1004(2) 0.6443(2) 0.0378(7) Uani 1 1 d . . . C1 C 0.7246(2) -0.0047(3) 0.7877(3) 0.0261(9) Uani 1 1 d . . . C2 C 0.7138(2) -0.1025(3) 0.8496(3) 0.0298(9) Uani 1 1 d . . . H2 H 0.6910 -0.1805 0.8288 0.036 Uiso 1 1 calc R . . C3 C 0.7423(2) -0.0665(3) 0.9460(3) 0.0291(9) Uani 1 1 d . . . H3 H 0.7416 -0.1151 1.0039 0.035 Uiso 1 1 calc R . . C4 C 0.7701(2) 0.0523(3) 0.9453(3) 0.0299(9) Uani 1 1 d . . . H4 H 0.7929 0.0994 1.0024 0.036 Uiso 1 1 calc R . . C5 C 0.7598(2) 0.0914(3) 0.8483(3) 0.0274(9) Uani 1 1 d . . . H5 H 0.7752 0.1697 0.8261 0.033 Uiso 1 1 calc R . . C6 C 0.5027(2) 0.0318(3) 0.9560(3) 0.0235(8) Uani 1 1 d . . . C7 C 0.5333(2) 0.1511(3) 0.9337(3) 0.0242(8) Uani 1 1 d . . . C8 C 0.5057(2) 0.1285(3) 0.8306(3) 0.0236(8) Uani 1 1 d . . . C9 C 0.4775(2) 0.0081(3) 0.8522(3) 0.0247(8) Uani 1 1 d . . . C10 C 0.7011(3) -0.0057(4) 0.6825(3) 0.0313(9) Uani 1 1 d . . . C11 C 0.6850(3) 0.1114(4) 0.5405(3) 0.0484(12) Uani 1 1 d . . . H11A H 0.7385 0.0823 0.5071 0.073 Uiso 1 1 calc R . . H11B H 0.6733 0.1918 0.5243 0.073 Uiso 1 1 calc R . . H11C H 0.6254 0.0673 0.5216 0.073 Uiso 1 1 calc R . . C12 C 0.5500(2) 0.2554(3) 0.9956(3) 0.0265(8) Uani 1 1 d . . . C13 C 0.4687(3) 0.2990(3) 1.0382(3) 0.0387(10) Uani 1 1 d . . . H13 H 0.4068 0.2631 1.0247 0.046 Uiso 1 1 calc R . . C14 C 0.4773(3) 0.3942(4) 1.0999(3) 0.0469(12) Uani 1 1 d . . . H14 H 0.4213 0.4228 1.1257 0.056 Uiso 1 1 calc R . . C15 C 0.5685(3) 0.4456(4) 1.1225(3) 0.0428(11) Uani 1 1 d . . . H15 H 0.5753 0.5086 1.1648 0.051 Uiso 1 1 calc R . . C16 C 0.6501(3) 0.4036(4) 1.0822(4) 0.0502(12) Uani 1 1 d . . . H16 H 0.7124 0.4381 1.0982 0.060 Uiso 1 1 calc R . . C17 C 0.6408(3) 0.3101(3) 1.0178(3) 0.0404(11) Uani 1 1 d . . . H17 H 0.6963 0.2844 0.9896 0.048 Uiso 1 1 calc R . . C18 C 0.4999(2) 0.1991(3) 0.7430(3) 0.0244(8) Uani 1 1 d . . . C19 C 0.5395(2) 0.3110(3) 0.7449(3) 0.0302(9) Uani 1 1 d . . . H19 H 0.5709 0.3407 0.8028 0.036 Uiso 1 1 calc R . . C20 C 0.5330(2) 0.3790(4) 0.6619(3) 0.0349(10) Uani 1 1 d . . . H20 H 0.5594 0.4538 0.6644 0.042 Uiso 1 1 calc R . . C21 C 0.4873(3) 0.3352(4) 0.5756(3) 0.0372(10) Uani 1 1 d . . . H21 H 0.4836 0.3806 0.5199 0.045 Uiso 1 1 calc R . . C22 C 0.4470(3) 0.2250(4) 0.5710(3) 0.0356(10) Uani 1 1 d . . . H22 H 0.4161 0.1963 0.5125 0.043 Uiso 1 1 calc R . . C23 C 0.4526(3) 0.1566(3) 0.6544(3) 0.0306(9) Uani 1 1 d . . . H23 H 0.4248 0.0824 0.6514 0.037 Uiso 1 1 calc R . . C24 C 0.4147(3) -0.0798(3) 0.7975(3) 0.0270(8) Uani 1 1 d . . . C25 C 0.4479(3) -0.1565(4) 0.7315(3) 0.0385(10) Uani 1 1 d . . . H25 H 0.5146 -0.1554 0.7199 0.046 Uiso 1 1 calc R . . C26 C 0.3818(3) -0.2360(4) 0.6818(3) 0.0486(12) Uani 1 1 d . . . H26 H 0.4049 -0.2884 0.6385 0.058 Uiso 1 1 calc R . . C27 C 0.2824(3) -0.2363(4) 0.6973(3) 0.0430(11) Uani 1 1 d . . . H27 H 0.2388 -0.2896 0.6646 0.052 Uiso 1 1 calc R . . C28 C 0.2472(3) -0.1588(4) 0.7605(3) 0.0430(11) Uani 1 1 d . . . H28 H 0.1797 -0.1581 0.7695 0.052 Uiso 1 1 calc R . . C29 C 0.3133(3) -0.0813(4) 0.8108(3) 0.0362(10) Uani 1 1 d . . . H29 H 0.2896 -0.0293 0.8542 0.043 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 0.0171(2) 0.0290(3) 0.0212(3) -0.0001(2) 0.00273(19) -0.0002(2) O1 0.0452(16) 0.0484(18) 0.0315(18) -0.0088(15) 0.0061(13) -0.0008(14) O2 0.0404(15) 0.0466(18) 0.0277(17) 0.0077(14) 0.0104(13) 0.0009(13) C1 0.0182(16) 0.033(2) 0.028(2) 0.0002(17) 0.0076(15) 0.0026(14) C2 0.0250(17) 0.032(2) 0.033(3) -0.0020(19) 0.0039(16) 0.0049(16) C3 0.0252(17) 0.035(2) 0.026(2) 0.0062(18) 0.0002(16) 0.0074(15) C4 0.0197(16) 0.039(2) 0.029(2) -0.0045(19) -0.0020(16) 0.0006(15) C5 0.0161(15) 0.035(2) 0.032(2) -0.0017(19) 0.0056(15) -0.0030(15) C6 0.0172(15) 0.0298(19) 0.024(2) -0.0028(17) 0.0040(14) 0.0029(15) C7 0.0144(15) 0.031(2) 0.028(2) 0.0006(17) 0.0027(15) -0.0007(14) C8 0.0155(15) 0.032(2) 0.023(2) 0.0052(17) 0.0011(14) 0.0007(14) C9 0.0177(15) 0.034(2) 0.023(2) 0.0006(17) 0.0032(15) -0.0005(14) C10 0.0217(17) 0.040(2) 0.033(3) -0.001(2) 0.0081(17) 0.0063(16) C11 0.048(2) 0.069(3) 0.029(3) 0.017(2) 0.012(2) 0.007(2) C12 0.0229(17) 0.031(2) 0.025(2) 0.0076(18) -0.0010(15) 0.0004(15) C13 0.032(2) 0.039(2) 0.046(3) -0.008(2) 0.0110(19) -0.0041(18) C14 0.048(2) 0.044(3) 0.052(3) -0.011(2) 0.018(2) 0.002(2) C15 0.053(3) 0.037(2) 0.037(3) -0.006(2) 0.002(2) 0.004(2) C16 0.038(2) 0.043(3) 0.067(4) -0.009(3) -0.007(2) -0.006(2) C17 0.0266(19) 0.037(2) 0.058(3) -0.013(2) 0.0067(19) 0.0008(17) C18 0.0147(15) 0.033(2) 0.026(2) 0.0021(18) 0.0051(15) 0.0032(14) C19 0.0234(17) 0.040(2) 0.026(2) 0.0040(19) 0.0016(16) -0.0011(16) C20 0.0212(17) 0.040(2) 0.043(3) 0.010(2) 0.0030(17) -0.0009(16) C21 0.0252(18) 0.051(3) 0.035(3) 0.016(2) 0.0026(18) 0.0026(18) C22 0.034(2) 0.051(3) 0.020(2) 0.004(2) -0.0043(17) 0.0081(19) C23 0.0276(18) 0.034(2) 0.029(2) 0.0033(19) 0.0008(17) 0.0018(16) C24 0.0306(18) 0.0294(19) 0.021(2) 0.0060(17) 0.0022(16) -0.0010(16) C25 0.032(2) 0.044(2) 0.038(3) -0.007(2) -0.0025(18) 0.0013(18) C26 0.055(3) 0.051(3) 0.037(3) -0.014(2) -0.007(2) 0.001(2) C27 0.046(2) 0.044(3) 0.036(3) -0.003(2) -0.007(2) -0.018(2) C28 0.034(2) 0.053(3) 0.041(3) 0.004(2) -0.0010(19) -0.013(2) C29 0.032(2) 0.043(2) 0.034(3) -0.004(2) 0.0047(18) -0.0054(18) _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 C7 1.983(3) . ? Co1 C8 1.984(3) . ? Co1 C9 1.987(3) . ? Co1 C6 2.010(3) . ? Co1 C5 2.053(3) . ? Co1 C1 2.057(3) . ? Co1 C4 2.070(3) . ? Co1 C2 2.079(4) . ? Co1 C3 2.087(3) . ? O1 C10 1.211(5) . ? O2 C10 1.344(5) . ? O2 C11 1.450(5) . ? C1 C2 1.432(5) . ? C1 C5 1.435(5) . ? C1 C10 1.459(6) . ? C2 C3 1.412(5) . ? C2 H2 0.9800 . ? C3 C4 1.416(5) . ? C3 H3 0.9800 . ? C4 C5 1.411(5) . ? C4 H4 0.9800 . ? C5 H5 0.9800 . ? C6 C6 1.432(7) 3_657 ? C6 C9 1.468(5) . ? C6 C7 1.475(5) . ? C7 C8 1.460(5) . ? C7 C12 1.477(5) . ? C8 C18 1.457(5) . ? C8 C9 1.473(5) . ? C9 C24 1.472(5) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C17 1.377(5) . ? C12 C13 1.394(5) . ? C13 C14 1.386(6) . ? C13 H13 0.9300 . ? C14 C15 1.366(6) . ? C14 H14 0.9300 . ? C15 C16 1.375(6) . ? C15 H15 0.9300 . ? C16 C17 1.396(6) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.391(5) . ? C18 C23 1.408(5) . ? C19 C20 1.387(5) . ? C19 H19 0.9300 . ? C20 C21 1.378(5) . ? C20 H20 0.9300 . ? C21 C22 1.376(6) . ? C21 H21 0.9300 . ? C22 C23 1.394(5) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C25 1.383(5) . ? C24 C29 1.397(5) . ? C25 C26 1.400(5) . ? C25 H25 0.9300 . ? C26 C27 1.378(6) . ? C26 H26 0.9300 . ? C27 C28 1.372(6) . ? C27 H27 0.9300 . ? C28 C29 1.391(5) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? 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 C7 Co1 C8 43.20(14) . . ? C7 Co1 C9 63.37(14) . . ? C8 Co1 C9 43.56(14) . . ? C7 Co1 C6 43.35(13) . . ? C8 Co1 C6 62.43(14) . . ? C9 Co1 C6 43.10(14) . . ? C7 Co1 C5 118.06(14) . . ? C8 Co1 C5 116.12(14) . . ? C9 Co1 C5 152.24(15) . . ? C6 Co1 C5 156.90(15) . . ? C7 Co1 C1 148.59(15) . . ? C8 Co1 C1 116.25(15) . . ? C9 Co1 C1 122.38(15) . . ? C6 Co1 C1 162.23(15) . . ? C5 Co1 C1 40.86(14) . . ? C7 Co1 C4 112.41(14) . . ? C8 Co1 C4 141.76(15) . . ? C9 Co1 C4 167.66(16) . . ? C6 Co1 C4 125.42(15) . . ? C5 Co1 C4 40.03(14) . . ? C1 Co1 C4 67.71(15) . . ? C7 Co1 C2 170.77(15) . . ? C8 Co1 C2 142.32(15) . . ? C9 Co1 C2 114.90(15) . . ? C6 Co1 C2 128.69(14) . . ? C5 Co1 C2 68.06(15) . . ? C1 Co1 C2 40.52(14) . . ? C4 Co1 C2 67.22(15) . . ? C7 Co1 C3 134.31(15) . . ? C8 Co1 C3 176.25(15) . . ? C9 Co1 C3 133.96(15) . . ? C6 Co1 C3 113.82(15) . . ? C5 Co1 C3 67.26(15) . . ? C1 Co1 C3 67.29(15) . . ? C4 Co1 C3 39.82(14) . . ? C2 Co1 C3 39.61(14) . . ? C10 O2 C11 116.5(3) . . ? C2 C1 C5 107.5(3) . . ? C2 C1 C10 124.7(3) . . ? C5 C1 C10 127.8(3) . . ? C2 C1 Co1 70.6(2) . . ? C5 C1 Co1 69.5(2) . . ? C10 C1 Co1 124.3(2) . . ? C3 C2 C1 107.7(3) . . ? C3 C2 Co1 70.5(2) . . ? C1 C2 Co1 68.9(2) . . ? C3 C2 H2 126.2 . . ? C1 C2 H2 126.2 . . ? Co1 C2 H2 126.2 . . ? C2 C3 C4 108.6(4) . . ? C2 C3 Co1 69.9(2) . . ? C4 C3 Co1 69.44(19) . . ? C2 C3 H3 125.7 . . ? C4 C3 H3 125.7 . . ? Co1 C3 H3 125.7 . . ? C5 C4 C3 108.4(3) . . ? C5 C4 Co1 69.35(19) . . ? C3 C4 Co1 70.74(19) . . ? C5 C4 H4 125.8 . . ? C3 C4 H4 125.8 . . ? Co1 C4 H4 125.8 . . ? C4 C5 C1 107.7(3) . . ? C4 C5 Co1 70.63(19) . . ? C1 C5 Co1 69.68(19) . . ? C4 C5 H5 126.1 . . ? C1 C5 H5 126.1 . . ? Co1 C5 H5 126.1 . . ? C6 C6 C9 135.6(4) 3_657 . ? C6 C6 C7 134.1(4) 3_657 . ? C9 C6 C7 90.2(3) . . ? C6 C6 Co1 124.1(3) 3_657 . ? C9 C6 Co1 67.63(18) . . ? C7 C6 Co1 67.35(18) . . ? C8 C7 C6 89.7(3) . . ? C8 C7 C12 136.0(3) . . ? C6 C7 C12 131.3(3) . . ? C8 C7 Co1 68.45(19) . . ? C6 C7 Co1 69.30(19) . . ? C12 C7 Co1 133.8(2) . . ? C18 C8 C7 134.6(3) . . ? C18 C8 C9 134.6(3) . . ? C7 C8 C9 90.6(3) . . ? C18 C8 Co1 125.0(2) . . ? C7 C8 Co1 68.35(18) . . ? C9 C8 Co1 68.33(18) . . ? C6 C9 C24 133.5(3) . . ? C6 C9 C8 89.4(3) . . ? C24 C9 C8 133.2(3) . . ? C6 C9 Co1 69.27(18) . . ? C24 C9 Co1 135.6(3) . . ? C8 C9 Co1 68.11(17) . . ? O1 C10 O2 124.0(4) . . ? O1 C10 C1 124.5(4) . . ? O2 C10 C1 111.6(3) . . ? O2 C11 H11A 109.5 . . ? O2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? O2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C17 C12 C13 117.3(4) . . ? C17 C12 C7 124.9(3) . . ? C13 C12 C7 117.7(3) . . ? C14 C13 C12 122.2(4) . . ? C14 C13 H13 118.9 . . ? C12 C13 H13 118.9 . . ? C15 C14 C13 119.5(4) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C14 C15 C16 119.5(4) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? C15 C16 C17 120.9(4) . . ? C15 C16 H16 119.6 . . ? C17 C16 H16 119.6 . . ? C12 C17 C16 120.5(4) . . ? C12 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C19 C18 C23 118.1(3) . . ? C19 C18 C8 121.0(3) . . ? C23 C18 C8 120.9(3) . . ? C20 C19 C18 121.2(4) . . ? C20 C19 H19 119.4 . . ? C18 C19 H19 119.4 . . ? C21 C20 C19 119.8(4) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C22 C21 C20 120.7(4) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 119.8(4) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C22 C23 C18 120.5(4) . . ? C22 C23 H23 119.8 . . ? C18 C23 H23 119.8 . . ? C25 C24 C29 118.3(4) . . ? C25 C24 C9 124.7(3) . . ? C29 C24 C9 116.9(3) . . ? C24 C25 C26 120.5(4) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C27 C26 C25 119.9(4) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 120.6(4) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C27 C28 C29 119.3(4) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C28 C29 C24 121.3(4) . . ? C28 C29 H29 119.3 . . ? C24 C29 H29 119.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 Co1 C1 C2 177.4(3) . . . . ? C8 Co1 C1 C2 -141.4(2) . . . . ? C9 Co1 C1 C2 -91.5(2) . . . . ? C6 Co1 C1 C2 -60.1(5) . . . . ? C5 Co1 C1 C2 118.3(3) . . . . ? C4 Co1 C1 C2 80.5(2) . . . . ? C3 Co1 C1 C2 37.3(2) . . . . ? C7 Co1 C1 C5 59.1(4) . . . . ? C8 Co1 C1 C5 100.4(2) . . . . ? C9 Co1 C1 C5 150.3(2) . . . . ? C6 Co1 C1 C5 -178.4(4) . . . . ? C4 Co1 C1 C5 -37.7(2) . . . . ? C2 Co1 C1 C5 -118.3(3) . . . . ? C3 Co1 C1 C5 -81.0(2) . . . . ? C7 Co1 C1 C10 -63.3(4) . . . . ? C8 Co1 C1 C10 -22.0(4) . . . . ? C9 Co1 C1 C10 27.9(4) . . . . ? C6 Co1 C1 C10 59.2(6) . . . . ? C5 Co1 C1 C10 -122.4(4) . . . . ? C4 Co1 C1 C10 -160.1(4) . . . . ? C2 Co1 C1 C10 119.3(4) . . . . ? C3 Co1 C1 C10 156.6(4) . . . . ? C5 C1 C2 C3 -0.2(4) . . . . ? C10 C1 C2 C3 -179.0(3) . . . . ? Co1 C1 C2 C3 -60.1(2) . . . . ? C5 C1 C2 Co1 59.9(2) . . . . ? C10 C1 C2 Co1 -118.9(3) . . . . ? C9 Co1 C2 C3 -129.8(2) . . . . ? C6 Co1 C2 C3 -81.0(3) . . . . ? C5 Co1 C2 C3 80.4(2) . . . . ? C1 Co1 C2 C3 118.8(3) . . . . ? C4 Co1 C2 C3 37.0(2) . . . . ? C8 Co1 C2 C1 66.4(3) . . . . ? C9 Co1 C2 C1 111.5(2) . . . . ? C6 Co1 C2 C1 160.2(2) . . . . ? C5 Co1 C2 C1 -38.4(2) . . . . ? C4 Co1 C2 C1 -81.8(2) . . . . ? C3 Co1 C2 C1 -118.8(3) . . . . ? C1 C2 C3 C4 0.3(4) . . . . ? Co1 C2 C3 C4 -58.8(2) . . . . ? C1 C2 C3 Co1 59.1(2) . . . . ? C7 Co1 C3 C2 169.7(2) . . . . ? C9 Co1 C3 C2 75.6(3) . . . . ? C6 Co1 C3 C2 122.6(2) . . . . ? C5 Co1 C3 C2 -82.6(2) . . . . ? C1 Co1 C3 C2 -38.1(2) . . . . ? C4 Co1 C3 C2 -120.1(3) . . . . ? C7 Co1 C3 C4 -70.2(3) . . . . ? C9 Co1 C3 C4 -164.3(2) . . . . ? C6 Co1 C3 C4 -117.4(2) . . . . ? C5 Co1 C3 C4 37.5(2) . . . . ? C1 Co1 C3 C4 81.9(2) . . . . ? C2 Co1 C3 C4 120.1(3) . . . . ? C2 C3 C4 C5 -0.3(4) . . . . ? Co1 C3 C4 C5 -59.3(2) . . . . ? C2 C3 C4 Co1 59.1(2) . . . . ? C7 Co1 C4 C5 -107.5(2) . . . . ? C8 Co1 C4 C5 -66.1(3) . . . . ? C9 Co1 C4 C5 -174.9(6) . . . . ? C6 Co1 C4 C5 -155.3(2) . . . . ? C1 Co1 C4 C5 38.5(2) . . . . ? C2 Co1 C4 C5 82.5(2) . . . . ? C3 Co1 C4 C5 119.3(3) . . . . ? C7 Co1 C4 C3 133.2(2) . . . . ? C8 Co1 C4 C3 174.6(2) . . . . ? C9 Co1 C4 C3 65.8(7) . . . . ? C6 Co1 C4 C3 85.5(3) . . . . ? C5 Co1 C4 C3 -119.3(3) . . . . ? C1 Co1 C4 C3 -80.8(2) . . . . ? C2 Co1 C4 C3 -36.8(2) . . . . ? C3 C4 C5 C1 0.1(4) . . . . ? Co1 C4 C5 C1 -60.1(2) . . . . ? C3 C4 C5 Co1 60.2(2) . . . . ? C2 C1 C5 C4 0.1(4) . . . . ? C10 C1 C5 C4 178.8(3) . . . . ? Co1 C1 C5 C4 60.7(2) . . . . ? C2 C1 C5 Co1 -60.6(2) . . . . ? C10 C1 C5 Co1 118.1(3) . . . . ? C7 Co1 C5 C4 92.1(2) . . . . ? C8 Co1 C5 C4 140.9(2) . . . . ? C9 Co1 C5 C4 177.7(3) . . . . ? C6 Co1 C5 C4 60.4(4) . . . . ? C1 Co1 C5 C4 -118.3(3) . . . . ? C2 Co1 C5 C4 -80.2(2) . . . . ? C3 Co1 C5 C4 -37.3(2) . . . . ? C7 Co1 C5 C1 -149.5(2) . . . . ? C8 Co1 C5 C1 -100.7(2) . . . . ? C9 Co1 C5 C1 -64.0(4) . . . . ? C6 Co1 C5 C1 178.7(3) . . . . ? C4 Co1 C5 C1 118.3(3) . . . . ? C2 Co1 C5 C1 38.1(2) . . . . ? C3 Co1 C5 C1 81.1(2) . . . . ? C7 Co1 C6 C6 -128.9(5) . . . 3_657 ? C8 Co1 C6 C6 -178.8(5) . . . 3_657 ? C9 Co1 C6 C6 130.9(5) . . . 3_657 ? C5 Co1 C6 C6 -86.4(6) . . . 3_657 ? C1 Co1 C6 C6 90.9(6) . . . 3_657 ? C4 Co1 C6 C6 -43.0(5) . . . 3_657 ? C2 Co1 C6 C6 44.7(5) . . . 3_657 ? C3 Co1 C6 C6 1.2(5) . . . 3_657 ? C7 Co1 C6 C9 100.2(3) . . . . ? C8 Co1 C6 C9 50.3(2) . . . . ? C5 Co1 C6 C9 142.7(3) . . . . ? C1 Co1 C6 C9 -40.0(5) . . . . ? C4 Co1 C6 C9 -174.0(2) . . . . ? C2 Co1 C6 C9 -86.2(2) . . . . ? C3 Co1 C6 C9 -129.7(2) . . . . ? C8 Co1 C6 C7 -49.8(2) . . . . ? C9 Co1 C6 C7 -100.2(3) . . . . ? C5 Co1 C6 C7 42.5(4) . . . . ? C1 Co1 C6 C7 -140.2(4) . . . . ? C4 Co1 C6 C7 85.9(2) . . . . ? C2 Co1 C6 C7 173.6(2) . . . . ? C3 Co1 C6 C7 130.1(2) . . . . ? C6 C6 C7 C8 -176.7(5) 3_657 . . . ? C9 C6 C7 C8 1.5(2) . . . . ? Co1 C6 C7 C8 67.00(17) . . . . ? C6 C6 C7 C12 -14.5(7) 3_657 . . . ? C9 C6 C7 C12 163.7(3) . . . . ? Co1 C6 C7 C12 -130.8(4) . . . . ? C6 C6 C7 Co1 116.3(5) 3_657 . . . ? C9 C6 C7 Co1 -65.54(18) . . . . ? C9 Co1 C7 C8 -49.4(2) . . . . ? C6 Co1 C7 C8 -98.2(3) . . . . ? C5 Co1 C7 C8 99.3(2) . . . . ? C1 Co1 C7 C8 59.7(3) . . . . ? C4 Co1 C7 C8 143.3(2) . . . . ? C3 Co1 C7 C8 -176.0(2) . . . . ? C8 Co1 C7 C6 98.2(3) . . . . ? C9 Co1 C7 C6 48.8(2) . . . . ? C5 Co1 C7 C6 -162.5(2) . . . . ? C1 Co1 C7 C6 158.0(3) . . . . ? C4 Co1 C7 C6 -118.5(2) . . . . ? C3 Co1 C7 C6 -77.8(3) . . . . ? C8 Co1 C7 C12 -133.9(4) . . . . ? C9 Co1 C7 C12 176.7(4) . . . . ? C6 Co1 C7 C12 127.9(4) . . . . ? C5 Co1 C7 C12 -34.6(4) . . . . ? C1 Co1 C7 C12 -74.1(5) . . . . ? C4 Co1 C7 C12 9.5(4) . . . . ? C3 Co1 C7 C12 50.1(4) . . . . ? C6 C7 C8 C18 173.9(3) . . . . ? C12 C7 C8 C18 13.2(6) . . . . ? Co1 C7 C8 C18 -118.3(4) . . . . ? C6 C7 C8 C9 -1.5(2) . . . . ? C12 C7 C8 C9 -162.2(4) . . . . ? Co1 C7 C8 C9 66.34(18) . . . . ? C6 C7 C8 Co1 -67.79(17) . . . . ? C12 C7 C8 Co1 131.5(4) . . . . ? C7 Co1 C8 C18 130.2(4) . . . . ? C9 Co1 C8 C18 -130.1(4) . . . . ? C6 Co1 C8 C18 -179.8(4) . . . . ? C5 Co1 C8 C18 26.1(4) . . . . ? C1 Co1 C8 C18 -19.7(4) . . . . ? C4 Co1 C8 C18 67.0(4) . . . . ? C2 Co1 C8 C18 -61.3(4) . . . . ? C9 Co1 C8 C7 99.8(3) . . . . ? C6 Co1 C8 C7 50.03(19) . . . . ? C5 Co1 C8 C7 -104.1(2) . . . . ? C1 Co1 C8 C7 -149.9(2) . . . . ? C4 Co1 C8 C7 -63.2(3) . . . . ? C2 Co1 C8 C7 168.6(2) . . . . ? C7 Co1 C8 C9 -99.8(3) . . . . ? C6 Co1 C8 C9 -49.7(2) . . . . ? C5 Co1 C8 C9 156.1(2) . . . . ? C1 Co1 C8 C9 110.4(2) . . . . ? C4 Co1 C8 C9 -162.9(2) . . . . ? C2 Co1 C8 C9 68.8(3) . . . . ? C6 C6 C9 C24 17.4(7) 3_657 . . . ? C7 C6 C9 C24 -160.7(4) . . . . ? Co1 C6 C9 C24 134.0(4) . . . . ? C6 C6 C9 C8 176.7(5) 3_657 . . . ? C7 C6 C9 C8 -1.5(2) . . . . ? Co1 C6 C9 C8 -66.73(17) . . . . ? C6 C6 C9 Co1 -116.6(5) 3_657 . . . ? C7 C6 C9 Co1 65.28(17) . . . . ? C18 C8 C9 C6 -173.9(4) . . . . ? C7 C8 C9 C6 1.5(2) . . . . ? Co1 C8 C9 C6 67.82(18) . . . . ? C18 C8 C9 C24 -14.5(6) . . . . ? C7 C8 C9 C24 160.8(4) . . . . ? Co1 C8 C9 C24 -132.8(4) . . . . ? C18 C8 C9 Co1 118.3(4) . . . . ? C7 C8 C9 Co1 -66.35(17) . . . . ? C7 Co1 C9 C6 -49.1(2) . . . . ? C8 Co1 C9 C6 -98.1(3) . . . . ? C5 Co1 C9 C6 -149.3(3) . . . . ? C1 Co1 C9 C6 166.6(2) . . . . ? C4 Co1 C9 C6 23.7(8) . . . . ? C2 Co1 C9 C6 120.8(2) . . . . ? C3 Co1 C9 C6 77.9(3) . . . . ? C7 Co1 C9 C24 179.2(4) . . . . ? C8 Co1 C9 C24 130.2(5) . . . . ? C6 Co1 C9 C24 -131.7(5) . . . . ? C5 Co1 C9 C24 78.9(5) . . . . ? C1 Co1 C9 C24 34.8(4) . . . . ? C4 Co1 C9 C24 -108.1(7) . . . . ? C2 Co1 C9 C24 -10.9(4) . . . . ? C3 Co1 C9 C24 -53.8(5) . . . . ? C7 Co1 C9 C8 49.0(2) . . . . ? C6 Co1 C9 C8 98.1(3) . . . . ? C5 Co1 C9 C8 -51.2(4) . . . . ? C1 Co1 C9 C8 -95.3(2) . . . . ? C4 Co1 C9 C8 121.8(7) . . . . ? C2 Co1 C9 C8 -141.1(2) . . . . ? C3 Co1 C9 C8 176.0(2) . . . . ? C11 O2 C10 O1 3.0(5) . . . . ? C11 O2 C10 C1 -176.6(3) . . . . ? C2 C1 C10 O1 -3.9(5) . . . . ? C5 C1 C10 O1 177.5(3) . . . . ? Co1 C1 C10 O1 -93.0(4) . . . . ? C2 C1 C10 O2 175.7(3) . . . . ? C5 C1 C10 O2 -2.8(5) . . . . ? Co1 C1 C10 O2 86.7(3) . . . . ? C8 C7 C12 C17 -91.0(5) . . . . ? C6 C7 C12 C17 115.1(4) . . . . ? Co1 C7 C12 C17 14.1(6) . . . . ? C8 C7 C12 C13 91.9(5) . . . . ? C6 C7 C12 C13 -62.0(5) . . . . ? Co1 C7 C12 C13 -162.9(3) . . . . ? C17 C12 C13 C14 0.6(6) . . . . ? C7 C12 C13 C14 177.9(4) . . . . ? C12 C13 C14 C15 -1.9(7) . . . . ? C13 C14 C15 C16 1.2(7) . . . . ? C14 C15 C16 C17 0.7(7) . . . . ? C13 C12 C17 C16 1.4(6) . . . . ? C7 C12 C17 C16 -175.7(4) . . . . ? C15 C16 C17 C12 -2.1(7) . . . . ? C7 C8 C18 C19 10.7(5) . . . . ? C9 C8 C18 C19 -175.8(3) . . . . ? Co1 C8 C18 C19 -82.6(4) . . . . ? C7 C8 C18 C23 -168.2(3) . . . . ? C9 C8 C18 C23 5.3(5) . . . . ? Co1 C8 C18 C23 98.5(3) . . . . ? C23 C18 C19 C20 -0.2(5) . . . . ? C8 C18 C19 C20 -179.1(3) . . . . ? C18 C19 C20 C21 -0.5(5) . . . . ? C19 C20 C21 C22 0.7(5) . . . . ? C20 C21 C22 C23 -0.2(6) . . . . ? C21 C22 C23 C18 -0.5(5) . . . . ? C19 C18 C23 C22 0.7(5) . . . . ? C8 C18 C23 C22 179.7(3) . . . . ? C6 C9 C24 C25 -122.6(4) . . . . ? C8 C9 C24 C25 86.5(5) . . . . ? Co1 C9 C24 C25 -16.8(6) . . . . ? C6 C9 C24 C29 60.5(5) . . . . ? C8 C9 C24 C29 -90.5(5) . . . . ? Co1 C9 C24 C29 166.3(3) . . . . ? C29 C24 C25 C26 -2.1(6) . . . . ? C9 C24 C25 C26 -179.0(4) . . . . ? C24 C25 C26 C27 1.4(6) . . . . ? C25 C26 C27 C28 0.5(7) . . . . ? C26 C27 C28 C29 -1.5(7) . . . . ? C27 C28 C29 C24 0.7(6) . . . . ? C25 C24 C29 C28 1.0(6) . . . . ? C9 C24 C29 C28 178.2(4) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.741 _refine_diff_density_min -0.370 _refine_diff_density_rms 0.080 #===END # Attachment '3.cif' ## Crystallographic Data of Complex 3 data_3 #TrackingRef '3.cif' _database_code_depnum_ccdc_archive 'CCDC 803899' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H58 Co2 N2 O2' _chemical_formula_sum 'C66 H58 Co2 N2 O2' _chemical_formula_weight 1029.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P21 _symmetry_space_group_name_Hall P2yb loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.7861(7) _cell_length_b 9.7891(6) _cell_length_c 23.5135(15) _cell_angle_alpha 90.00 _cell_angle_beta 95.1870(10) _cell_angle_gamma 90.00 _cell_volume 2472.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4245 _cell_measurement_theta_min 1.67 _cell_measurement_theta_max 26.84 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.238 _exptl_crystal_size_mid 0.148 _exptl_crystal_size_min 0.092 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1076.0 _exptl_absorpt_coefficient_mu 0.721 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.886 _exptl_absorpt_correction_T_max 0.932 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _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 24704 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_sigmaI/netI 0.0510 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 25.50 _reflns_number_total 9181 _reflns_number_gt 8387 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.4089P] 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 _chemical_absolute_configuration syn _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.036(14) _refine_ls_number_reflns 9181 _refine_ls_number_parameters 653 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.0970 _refine_ls_wR_factor_gt 0.0944 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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 0.12166(4) -0.11210(4) 0.193562(19) 0.01291(13) Uani 1 1 d . . . Co2 Co 0.38938(4) 0.22931(4) 0.305376(19) 0.01275(13) Uani 1 1 d . . . O1 O 0.2189(2) -0.3001(3) 0.33382(11) 0.0224(7) Uani 1 1 d . . . O2 O 0.3061(2) 0.4276(3) 0.16317(11) 0.0230(7) Uani 1 1 d . . . N1 N 0.0545(3) -0.1719(3) 0.35549(13) 0.0206(7) Uani 1 1 d . . . N2 N 0.4790(3) 0.3075(3) 0.14453(13) 0.0175(7) Uani 1 1 d . . . C1 C 0.0704(3) -0.2464(4) 0.25703(15) 0.0150(8) Uani 1 1 d . . . C2 C 0.1378(4) -0.3147(4) 0.21611(16) 0.0187(9) Uani 1 1 d . . . H2 H 0.2157 -0.3655 0.2241 0.022 Uiso 1 1 calc R . . C3 C 0.0688(3) -0.3014(4) 0.16223(17) 0.0166(9) Uani 1 1 d . . . H3 H 0.0913 -0.3410 0.1263 0.020 Uiso 1 1 calc R . . C4 C -0.0376(3) -0.2213(4) 0.16898(17) 0.0204(9) Uani 1 1 d . . . H4 H -0.1012 -0.1957 0.1384 0.025 Uiso 1 1 calc R . . C5 C -0.0374(3) -0.1843(4) 0.22740(17) 0.0193(9) Uani 1 1 d . . . H5 H -0.1003 -0.1292 0.2444 0.023 Uiso 1 1 calc R . . C6 C 0.2334(3) 0.0468(4) 0.21875(16) 0.0138(8) Uani 1 1 d . . . C7 C 0.2793(3) -0.0328(4) 0.17221(15) 0.0128(8) Uani 1 1 d . . . C8 C 0.1721(3) 0.0120(4) 0.13353(15) 0.0141(8) Uani 1 1 d . . . C9 C 0.1235(3) 0.0898(4) 0.18032(17) 0.0148(9) Uani 1 1 d . . . C10 C 0.1107(3) -0.2344(4) 0.31794(16) 0.0190(9) Uani 1 1 d . . . C11 C 0.2352(4) -0.2868(5) 0.39606(16) 0.0305(10) Uani 1 1 d . . . H11A H 0.3186 -0.2558 0.4087 0.037 Uiso 1 1 calc R . . H11B H 0.2199 -0.3730 0.4145 0.037 Uiso 1 1 calc R . . C12 C 0.1378(3) -0.1798(4) 0.40903(15) 0.0232(8) Uani 1 1 d . . . H12 H 0.1800 -0.0916 0.4149 0.028 Uiso 1 1 calc R . . C13 C 0.0701(4) -0.2113(4) 0.46176(14) 0.0328(9) Uani 1 1 d . . . H13 H 0.0210 -0.2947 0.4546 0.039 Uiso 1 1 calc R . . C14 C -0.0172(4) -0.0958(6) 0.47382(17) 0.0459(13) Uani 1 1 d . . . H14A H 0.0292 -0.0125 0.4794 0.069 Uiso 1 1 calc R . . H14B H -0.0572 -0.1163 0.5077 0.069 Uiso 1 1 calc R . . H14C H -0.0791 -0.0855 0.4421 0.069 Uiso 1 1 calc R . . C15 C 0.1668(4) -0.2363(5) 0.51323(15) 0.0479(12) Uani 1 1 d . . . H15A H 0.2183 -0.1568 0.5196 0.072 Uiso 1 1 calc R . . H15B H 0.2178 -0.3133 0.5055 0.072 Uiso 1 1 calc R . . H15C H 0.1245 -0.2545 0.5466 0.072 Uiso 1 1 calc R . . C16 C 0.4448(3) 0.3622(4) 0.24293(16) 0.0181(9) Uani 1 1 d . . . C17 C 0.3744(3) 0.4345(4) 0.28283(17) 0.0164(9) Uani 1 1 d . . . H17 H 0.2971 0.4857 0.2737 0.020 Uiso 1 1 calc R . . C18 C 0.4393(3) 0.4177(4) 0.33819(17) 0.0206(10) Uani 1 1 d . . . H18 H 0.4143 0.4562 0.3739 0.025 Uiso 1 1 calc R . . C19 C 0.5473(3) 0.3382(4) 0.33248(17) 0.0182(9) Uani 1 1 d . . . H19 H 0.6097 0.3121 0.3635 0.022 Uiso 1 1 calc R . . C20 C 0.5504(3) 0.3046(4) 0.27340(17) 0.0161(9) Uani 1 1 d . . . H20 H 0.6144 0.2497 0.2570 0.019 Uiso 1 1 calc R . . C21 C 0.2785(3) 0.0722(4) 0.27747(15) 0.0129(8) Uani 1 1 d . . . C22 C 0.2296(3) 0.1514(4) 0.32396(16) 0.0153(9) Uani 1 1 d . . . C23 C 0.3350(3) 0.1036(4) 0.36303(15) 0.0157(9) Uani 1 1 d . . . C24 C 0.3857(3) 0.0286(4) 0.31641(16) 0.0133(9) Uani 1 1 d . . . C25 C 0.4144(3) 0.3602(4) 0.18115(16) 0.0149(8) Uani 1 1 d . . . C26 C 0.2864(3) 0.3943(6) 0.10275(16) 0.0298(10) Uani 1 1 d . . . H26A H 0.2630 0.4750 0.0804 0.036 Uiso 1 1 calc R . . H26B H 0.2214 0.3261 0.0960 0.036 Uiso 1 1 calc R . . C27 C 0.4115(3) 0.3383(4) 0.08727(14) 0.0196(8) Uani 1 1 d . . . H27 H 0.4560 0.4110 0.0689 0.023 Uiso 1 1 calc R . . C28 C 0.4005(3) 0.2156(4) 0.04801(14) 0.0271(8) Uani 1 1 d . . . H28 H 0.3575 0.1431 0.0672 0.033 Uiso 1 1 calc R . . C29 C 0.5261(4) 0.1618(5) 0.03527(18) 0.0393(12) Uani 1 1 d . . . H29A H 0.5696 0.2308 0.0159 0.059 Uiso 1 1 calc R . . H29B H 0.5151 0.0823 0.0114 0.059 Uiso 1 1 calc R . . H29C H 0.5736 0.1379 0.0704 0.059 Uiso 1 1 calc R . . C30 C 0.3212(4) 0.2523(5) -0.00727(15) 0.0375(10) Uani 1 1 d . . . H30A H 0.2400 0.2807 0.0016 0.056 Uiso 1 1 calc R . . H30B H 0.3137 0.1738 -0.0318 0.056 Uiso 1 1 calc R . . H30C H 0.3604 0.3252 -0.0262 0.056 Uiso 1 1 calc R . . C31 C 0.3986(3) -0.1021(5) 0.16495(14) 0.0154(8) Uani 1 1 d . . . C32 C 0.5099(3) -0.0341(5) 0.17711(16) 0.0205(9) Uani 1 1 d . . . H32 H 0.5087 0.0567 0.1886 0.025 Uiso 1 1 calc R . . C33 C 0.6234(3) -0.0974(5) 0.17265(16) 0.0221(9) Uani 1 1 d . . . H33 H 0.6972 -0.0492 0.1807 0.027 Uiso 1 1 calc R . . C34 C 0.6262(3) -0.2338(5) 0.15599(17) 0.0241(10) Uani 1 1 d . . . H34 H 0.7021 -0.2779 0.1540 0.029 Uiso 1 1 calc R . . C35 C 0.5166(3) -0.3030(4) 0.14256(16) 0.0204(9) Uani 1 1 d . . . H35 H 0.5185 -0.3933 0.1303 0.024 Uiso 1 1 calc R . . C36 C 0.4026(3) -0.2389(4) 0.14715(15) 0.0181(9) Uani 1 1 d . . . H36 H 0.3289 -0.2868 0.1384 0.022 Uiso 1 1 calc R . . C37 C 0.1365(3) -0.0022(5) 0.07233(15) 0.0170(9) Uani 1 1 d . . . C38 C 0.1951(3) -0.0956(5) 0.03883(16) 0.0208(9) Uani 1 1 d . . . H38 H 0.2578 -0.1512 0.0559 0.025 Uiso 1 1 calc R . . C39 C 0.1619(3) -0.1073(5) -0.01927(16) 0.0246(9) Uani 1 1 d . . . H39 H 0.2029 -0.1695 -0.0408 0.029 Uiso 1 1 calc R . . C40 C 0.0678(3) -0.0265(5) -0.04531(17) 0.0289(10) Uani 1 1 d . . . H40 H 0.0441 -0.0346 -0.0842 0.035 Uiso 1 1 calc R . . C41 C 0.0098(4) 0.0665(5) -0.01226(18) 0.0350(11) Uani 1 1 d . . . H41 H -0.0534 0.1212 -0.0294 0.042 Uiso 1 1 calc R . . C42 C 0.0432(4) 0.0801(5) 0.04512(17) 0.0266(10) Uani 1 1 d . . . H42 H 0.0034 0.1446 0.0661 0.032 Uiso 1 1 calc R . . C43 C 0.0194(3) 0.1843(4) 0.18325(16) 0.0181(9) Uani 1 1 d . . . C44 C -0.1036(3) 0.1458(4) 0.16384(15) 0.0169(9) Uani 1 1 d . . . H44 H -0.1188 0.0581 0.1497 0.020 Uiso 1 1 calc R . . C45 C -0.2015(3) 0.2363(5) 0.16554(15) 0.0204(9) Uani 1 1 d . . . H45 H -0.2817 0.2092 0.1524 0.025 Uiso 1 1 calc R . . C46 C -0.1813(3) 0.3659(4) 0.18648(16) 0.0189(9) Uani 1 1 d . . . H46 H -0.2474 0.4265 0.1875 0.023 Uiso 1 1 calc R . . C47 C -0.0618(3) 0.4060(5) 0.20609(16) 0.0220(9) Uani 1 1 d . . . H47 H -0.0482 0.4933 0.2210 0.026 Uiso 1 1 calc R . . C48 C 0.0373(3) 0.3176(4) 0.20361(17) 0.0178(9) Uani 1 1 d . . . H48 H 0.1172 0.3472 0.2157 0.021 Uiso 1 1 calc R . . C49 C 0.1122(3) 0.2232(5) 0.33171(15) 0.0170(8) Uani 1 1 d . . . C50 C -0.0015(3) 0.1540(4) 0.32069(15) 0.0165(9) Uani 1 1 d . . . H50 H -0.0019 0.0625 0.3100 0.020 Uiso 1 1 calc R . . C51 C -0.1128(3) 0.2209(5) 0.32567(16) 0.0213(9) Uani 1 1 d . . . H51 H -0.1875 0.1741 0.3179 0.026 Uiso 1 1 calc R . . C52 C -0.1149(3) 0.3572(5) 0.34220(17) 0.0222(10) Uani 1 1 d . . . H52 H -0.1903 0.4015 0.3452 0.027 Uiso 1 1 calc R . . C53 C -0.0029(3) 0.4268(4) 0.35426(15) 0.0213(9) Uani 1 1 d . . . H53 H -0.0028 0.5177 0.3657 0.026 Uiso 1 1 calc R . . C54 C 0.1079(3) 0.3597(4) 0.34905(15) 0.0170(9) Uani 1 1 d . . . H54 H 0.1822 0.4067 0.3574 0.020 Uiso 1 1 calc R . . C55 C 0.3625(3) 0.1082(4) 0.42544(16) 0.0168(9) Uani 1 1 d . . . C56 C 0.3000(3) 0.1974(5) 0.45899(16) 0.0258(10) Uani 1 1 d . . . H56 H 0.2417 0.2578 0.4416 0.031 Uiso 1 1 calc R . . C57 C 0.3233(4) 0.1976(5) 0.51791(17) 0.0298(11) Uani 1 1 d . . . H57 H 0.2799 0.2572 0.5397 0.036 Uiso 1 1 calc R . . C58 C 0.4100(4) 0.1104(5) 0.54452(18) 0.0347(11) Uani 1 1 d . . . H58 H 0.4281 0.1136 0.5839 0.042 Uiso 1 1 calc R . . C59 C 0.4700(4) 0.0178(5) 0.51195(18) 0.0390(13) Uani 1 1 d . . . H59 H 0.5263 -0.0440 0.5298 0.047 Uiso 1 1 calc R . . C60 C 0.4468(4) 0.0164(5) 0.45316(17) 0.0283(10) Uani 1 1 d . . . H60 H 0.4878 -0.0464 0.4318 0.034 Uiso 1 1 calc R . . C61 C 0.4927(3) -0.0675(4) 0.31498(15) 0.0121(8) Uani 1 1 d . . . C62 C 0.6114(3) -0.0275(5) 0.33700(16) 0.0196(9) Uani 1 1 d . . . H62 H 0.6234 0.0596 0.3522 0.024 Uiso 1 1 calc R . . C63 C 0.7123(3) -0.1159(5) 0.33655(16) 0.0237(9) Uani 1 1 d . . . H63 H 0.7912 -0.0874 0.3510 0.028 Uiso 1 1 calc R . . C64 C 0.6950(3) -0.2471(5) 0.31445(16) 0.0250(11) Uani 1 1 d . . . H64 H 0.7622 -0.3064 0.3138 0.030 Uiso 1 1 calc R . . C65 C 0.5780(3) -0.2883(5) 0.29357(15) 0.0193(9) Uani 1 1 d . . . H65 H 0.5660 -0.3764 0.2794 0.023 Uiso 1 1 calc R . . C66 C 0.4768(3) -0.1992(4) 0.29333(16) 0.0163(9) Uani 1 1 d . . . H66 H 0.3982 -0.2282 0.2786 0.020 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 0.0128(2) 0.0158(3) 0.0099(3) 0.0001(2) -0.00019(18) -0.0017(2) Co2 0.0127(2) 0.0158(3) 0.0094(3) 0.0004(2) -0.00074(18) -0.0009(2) O1 0.0226(13) 0.0302(18) 0.0130(13) 0.0011(12) -0.0061(10) 0.0043(12) O2 0.0237(13) 0.0320(18) 0.0129(14) 0.0004(12) 0.0005(10) 0.0053(12) N1 0.0269(17) 0.0216(18) 0.0131(17) -0.0003(13) 0.0001(13) -0.0011(13) N2 0.0230(16) 0.0147(16) 0.0152(17) -0.0005(12) 0.0031(12) -0.0015(13) C1 0.0204(17) 0.010(2) 0.015(2) 0.0044(17) 0.0005(14) -0.0029(15) C2 0.023(2) 0.018(2) 0.015(2) 0.0016(18) 0.0020(16) -0.0014(16) C3 0.0155(18) 0.015(2) 0.020(2) -0.0048(18) 0.0016(15) -0.0031(16) C4 0.0200(19) 0.022(2) 0.018(2) 0.0012(18) -0.0040(16) -0.0079(16) C5 0.0158(18) 0.023(2) 0.020(2) 0.0034(19) 0.0067(15) -0.0085(16) C6 0.0094(16) 0.017(2) 0.014(2) 0.0035(17) -0.0016(14) -0.0014(15) C7 0.0168(17) 0.016(2) 0.0056(19) -0.0005(16) 0.0016(14) -0.0044(16) C8 0.0147(17) 0.016(2) 0.012(2) -0.0011(17) 0.0037(14) -0.0022(15) C9 0.0149(19) 0.014(2) 0.015(2) 0.0057(18) -0.0013(15) 0.0004(15) C10 0.026(2) 0.018(2) 0.014(2) -0.0033(16) 0.0062(15) -0.0063(16) C11 0.042(2) 0.034(3) 0.014(2) -0.007(2) -0.0069(16) 0.005(2) C12 0.035(2) 0.0176(19) 0.0164(18) 0.0011(15) 0.0000(16) -0.0101(16) C13 0.051(2) 0.036(2) 0.0126(18) -0.0053(16) 0.0066(17) -0.0141(19) C14 0.046(3) 0.069(4) 0.024(2) -0.010(2) 0.0119(19) -0.001(3) C15 0.079(3) 0.049(3) 0.015(2) 0.001(2) 0.002(2) 0.000(3) C16 0.0192(17) 0.020(2) 0.016(2) -0.0015(18) 0.0020(14) -0.0043(16) C17 0.0172(18) 0.012(2) 0.019(2) 0.0018(18) -0.0009(15) -0.0016(15) C18 0.032(2) 0.018(3) 0.012(2) -0.0027(18) 0.0006(16) -0.0077(17) C19 0.0109(17) 0.023(2) 0.019(2) 0.0024(18) -0.0057(15) -0.0070(15) C20 0.0152(17) 0.013(2) 0.020(2) 0.0029(17) 0.0042(15) -0.0011(15) C21 0.0165(17) 0.010(2) 0.0127(19) -0.0027(16) 0.0027(14) -0.0020(15) C22 0.0148(18) 0.018(2) 0.013(2) 0.0033(17) -0.0001(15) -0.0032(16) C23 0.0180(18) 0.018(2) 0.010(2) 0.0041(17) -0.0029(14) -0.0045(16) C24 0.0182(19) 0.017(2) 0.0051(19) -0.0029(17) 0.0013(14) -0.0072(15) C25 0.0137(16) 0.012(2) 0.018(2) 0.0079(16) -0.0014(14) -0.0021(14) C26 0.033(2) 0.038(3) 0.018(2) 0.005(2) -0.0012(16) 0.007(2) C27 0.0272(19) 0.0193(19) 0.0123(18) 0.0033(14) 0.0022(14) -0.0044(15) C28 0.036(2) 0.028(2) 0.0173(18) -0.0023(16) 0.0045(15) -0.0105(17) C29 0.048(3) 0.046(3) 0.025(2) -0.010(2) 0.0074(19) 0.002(2) C30 0.052(3) 0.044(3) 0.0161(19) -0.0045(18) -0.0008(17) -0.009(2) C31 0.0191(17) 0.023(2) 0.0041(17) 0.0028(18) 0.0000(13) 0.0052(17) C32 0.0190(19) 0.019(2) 0.023(2) 0.0040(19) 0.0024(17) -0.0024(17) C33 0.0146(17) 0.028(3) 0.024(2) 0.001(2) 0.0018(15) 0.0000(18) C34 0.0171(19) 0.030(3) 0.026(2) 0.004(2) 0.0045(16) 0.0064(17) C35 0.027(2) 0.016(2) 0.019(2) 0.0025(17) 0.0066(16) 0.0056(17) C36 0.0164(17) 0.025(3) 0.0128(19) -0.0046(17) -0.0014(14) -0.0053(16) C37 0.0207(19) 0.023(2) 0.0065(19) 0.0030(17) -0.0029(15) -0.0053(16) C38 0.0253(18) 0.018(2) 0.019(2) -0.0004(18) 0.0033(15) -0.0022(17) C39 0.035(2) 0.024(2) 0.015(2) -0.0074(18) 0.0023(15) -0.0025(19) C40 0.032(2) 0.043(3) 0.011(2) -0.0025(18) -0.0056(16) 0.0041(19) C41 0.036(2) 0.050(3) 0.016(2) 0.003(2) -0.0108(17) 0.016(2) C42 0.030(2) 0.033(3) 0.017(2) -0.0027(19) 0.0006(17) 0.0104(18) C43 0.0202(19) 0.025(2) 0.010(2) 0.0054(17) 0.0060(15) 0.0014(16) C44 0.0211(19) 0.019(2) 0.010(2) 0.0009(18) 0.0000(15) -0.0001(16) C45 0.0174(17) 0.029(2) 0.0146(19) 0.003(2) -0.0013(14) -0.0041(19) C46 0.0234(18) 0.014(2) 0.020(2) 0.0082(19) 0.0067(15) 0.0049(17) C47 0.0270(19) 0.021(2) 0.018(2) 0.003(2) 0.0042(16) -0.0055(18) C48 0.0183(19) 0.022(2) 0.013(2) 0.0036(17) 0.0029(15) 0.0017(16) C49 0.0198(17) 0.021(2) 0.0101(18) 0.0016(19) 0.0019(14) -0.0074(17) C50 0.0231(19) 0.017(2) 0.009(2) 0.0007(17) -0.0008(15) 0.0017(16) C51 0.0166(17) 0.025(2) 0.022(2) 0.005(2) 0.0010(14) -0.0066(18) C52 0.0176(18) 0.028(3) 0.022(2) 0.003(2) 0.0069(16) 0.0026(17) C53 0.027(2) 0.024(2) 0.013(2) -0.0015(17) 0.0032(15) -0.0073(17) C54 0.0158(17) 0.020(2) 0.016(2) 0.0031(17) 0.0028(14) 0.0017(15) C55 0.0182(18) 0.017(2) 0.015(2) 0.0006(17) 0.0012(15) -0.0035(16) C56 0.029(2) 0.031(3) 0.015(2) 0.0010(19) -0.0093(16) 0.0098(18) C57 0.037(2) 0.032(3) 0.020(2) -0.0074(18) 0.0008(17) 0.0105(19) C58 0.044(2) 0.049(3) 0.010(2) -0.0049(19) -0.0062(17) 0.005(2) C59 0.049(3) 0.050(3) 0.016(2) 0.004(2) -0.0027(19) 0.029(2) C60 0.040(2) 0.032(3) 0.012(2) -0.0024(18) -0.0022(17) 0.0143(19) C61 0.0163(17) 0.015(2) 0.0039(18) 0.0019(15) -0.0038(13) 0.0007(14) C62 0.0214(19) 0.022(2) 0.015(2) -0.0028(19) -0.0012(16) 0.0030(17) C63 0.0184(17) 0.027(2) 0.025(2) 0.005(2) -0.0026(15) 0.0060(19) C64 0.0213(19) 0.037(3) 0.017(2) 0.009(2) 0.0049(16) 0.0080(19) C65 0.031(2) 0.013(2) 0.014(2) 0.0003(19) 0.0060(15) 0.0050(18) C66 0.0208(19) 0.020(2) 0.008(2) 0.0027(16) -0.0024(15) -0.0047(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 C7 1.975(3) . ? Co1 C8 1.976(4) . ? Co1 C9 2.001(4) . ? Co1 C6 2.023(4) . ? Co1 C3 2.055(4) . ? Co1 C2 2.056(4) . ? Co1 C4 2.061(4) . ? Co1 C5 2.079(3) . ? Co1 C1 2.100(4) . ? Co2 C23 1.960(4) . ? Co2 C22 1.969(4) . ? Co2 C24 1.983(4) . ? Co2 C21 2.021(4) . ? Co2 C18 2.052(4) . ? Co2 C19 2.061(4) . ? Co2 C17 2.080(4) . ? Co2 C20 2.088(3) . ? Co2 C16 2.089(4) . ? O1 C10 1.355(5) . ? O1 C11 1.464(4) . ? O2 C25 1.375(4) . ? O2 C26 1.455(4) . ? N1 C10 1.272(5) . ? N1 C12 1.481(5) . ? N2 C25 1.265(5) . ? N2 C27 1.502(4) . ? C1 C2 1.424(5) . ? C1 C5 1.436(5) . ? C1 C10 1.463(5) . ? C2 C3 1.416(5) . ? C2 H2 0.9800 . ? C3 C4 1.411(5) . ? C3 H3 0.9800 . ? C4 C5 1.421(5) . ? C4 H4 0.9800 . ? C5 H5 0.9800 . ? C6 C21 1.443(3) . ? C6 C7 1.465(5) . ? C6 C9 1.486(5) . ? C7 C8 1.472(5) . ? C7 C31 1.478(5) . ? C8 C37 1.462(5) . ? C8 C9 1.473(5) . ? C9 C43 1.461(5) . ? C11 C12 1.533(5) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.526(5) . ? C12 H12 0.9800 . ? C13 C14 1.514(6) . ? C13 C15 1.544(5) . ? C13 H13 0.9800 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C20 1.407(5) . ? C16 C17 1.444(5) . ? C16 C25 1.460(5) . ? C17 C18 1.431(5) . ? C17 H17 0.9800 . ? C18 C19 1.417(5) . ? C18 H18 0.9800 . ? C19 C20 1.431(5) . ? C19 H19 0.9800 . ? C20 H20 0.9800 . ? C21 C24 1.472(5) . ? C21 C22 1.476(5) . ? C22 C23 1.472(5) . ? C22 C49 1.474(5) . ? C23 C24 1.466(5) . ? C23 C55 1.471(5) . ? C24 C61 1.492(5) . ? C26 C27 1.530(5) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.513(5) . ? C27 H27 0.9800 . ? C28 C29 1.510(5) . ? C28 C30 1.532(5) . ? C28 H28 0.9800 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.380(5) . ? C31 C36 1.405(6) . ? C32 C33 1.384(5) . ? C32 H32 0.9300 . ? C33 C34 1.392(6) . ? C33 H33 0.9300 . ? C34 C35 1.375(5) . ? C34 H34 0.9300 . ? C35 C36 1.393(5) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C38 1.395(5) . ? C37 C42 1.398(5) . ? C38 C39 1.385(5) . ? C38 H38 0.9300 . ? C39 C40 1.385(6) . ? C39 H39 0.9300 . ? C40 C41 1.382(6) . ? C40 H40 0.9300 . ? C41 C42 1.371(6) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C48 1.397(6) . ? C43 C44 1.414(5) . ? C44 C45 1.382(6) . ? C44 H44 0.9300 . ? C45 C46 1.371(6) . ? C45 H45 0.9300 . ? C46 C47 1.386(5) . ? C46 H46 0.9300 . ? C47 C48 1.380(6) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C54 1.398(6) . ? C49 C50 1.405(5) . ? C50 C51 1.382(5) . ? C50 H50 0.9300 . ? C51 C52 1.391(6) . ? C51 H51 0.9300 . ? C52 C53 1.394(5) . ? C52 H52 0.9300 . ? C53 C54 1.378(5) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C56 1.391(5) . ? C55 C60 1.397(5) . ? C56 C57 1.386(5) . ? C56 H56 0.9300 . ? C57 C58 1.374(6) . ? C57 H57 0.9300 . ? C58 C59 1.385(6) . ? C58 H58 0.9300 . ? C59 C60 1.382(6) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C66 1.391(6) . ? C61 C62 1.393(5) . ? C62 C63 1.391(5) . ? C62 H62 0.9300 . ? C63 C64 1.391(7) . ? C63 H63 0.9300 . ? C64 C65 1.372(5) . ? C64 H64 0.9300 . ? C65 C66 1.397(5) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? 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 C7 Co1 C8 43.74(14) . . ? C7 Co1 C9 63.36(15) . . ? C8 Co1 C9 43.49(16) . . ? C7 Co1 C6 42.98(14) . . ? C8 Co1 C6 62.69(15) . . ? C9 Co1 C6 43.33(14) . . ? C7 Co1 C3 118.70(15) . . ? C8 Co1 C3 112.55(16) . . ? C9 Co1 C3 147.23(16) . . ? C6 Co1 C3 159.44(14) . . ? C7 Co1 C2 112.95(16) . . ? C8 Co1 C2 139.02(15) . . ? C9 Co1 C2 172.28(17) . . ? C6 Co1 C2 129.17(15) . . ? C3 Co1 C2 40.28(15) . . ? C7 Co1 C4 147.94(15) . . ? C8 Co1 C4 113.27(15) . . ? C9 Co1 C4 119.23(16) . . ? C6 Co1 C4 160.09(15) . . ? C3 Co1 C4 40.09(15) . . ? C2 Co1 C4 67.72(16) . . ? C7 Co1 C5 171.94(16) . . ? C8 Co1 C5 140.58(15) . . ? C9 Co1 C5 114.52(16) . . ? C6 Co1 C5 129.76(15) . . ? C3 Co1 C5 67.63(15) . . ? C2 Co1 C5 68.11(16) . . ? C4 Co1 C5 40.13(15) . . ? C7 Co1 C1 135.62(14) . . ? C8 Co1 C1 179.01(15) . . ? C9 Co1 C1 137.36(16) . . ? C6 Co1 C1 117.47(15) . . ? C3 Co1 C1 66.93(15) . . ? C2 Co1 C1 40.05(14) . . ? C4 Co1 C1 66.94(15) . . ? C5 Co1 C1 40.18(14) . . ? C23 Co2 C22 44.00(15) . . ? C23 Co2 C24 43.64(15) . . ? C22 Co2 C24 63.83(15) . . ? C23 Co2 C21 62.69(15) . . ? C22 Co2 C21 43.40(14) . . ? C24 Co2 C21 43.12(14) . . ? C23 Co2 C18 112.91(16) . . ? C22 Co2 C18 118.02(16) . . ? C24 Co2 C18 148.10(16) . . ? C21 Co2 C18 158.99(15) . . ? C23 Co2 C19 113.69(15) . . ? C22 Co2 C19 147.88(16) . . ? C24 Co2 C19 119.86(16) . . ? C21 Co2 C19 160.43(15) . . ? C18 Co2 C19 40.30(15) . . ? C23 Co2 C17 139.61(15) . . ? C22 Co2 C17 112.40(15) . . ? C24 Co2 C17 171.23(16) . . ? C21 Co2 C17 128.47(15) . . ? C18 Co2 C17 40.51(15) . . ? C19 Co2 C17 67.81(15) . . ? C23 Co2 C20 141.39(14) . . ? C22 Co2 C20 171.68(16) . . ? C24 Co2 C20 115.09(14) . . ? C21 Co2 C20 129.69(14) . . ? C18 Co2 C20 67.64(15) . . ? C19 Co2 C20 40.34(15) . . ? C17 Co2 C20 67.38(14) . . ? C23 Co2 C16 179.01(15) . . ? C22 Co2 C16 135.14(15) . . ? C24 Co2 C16 136.01(15) . . ? C21 Co2 C16 116.38(15) . . ? C18 Co2 C16 67.82(15) . . ? C19 Co2 C16 67.30(15) . . ? C17 Co2 C16 40.54(15) . . ? C20 Co2 C16 39.38(13) . . ? C10 O1 C11 104.8(3) . . ? C25 O2 C26 103.7(3) . . ? C10 N1 C12 105.9(3) . . ? C25 N2 C27 106.0(3) . . ? C2 C1 C5 108.2(3) . . ? C2 C1 C10 125.1(3) . . ? C5 C1 C10 126.6(3) . . ? C2 C1 Co1 68.3(2) . . ? C5 C1 Co1 69.1(2) . . ? C10 C1 Co1 124.8(3) . . ? C3 C2 C1 107.6(3) . . ? C3 C2 Co1 69.8(2) . . ? C1 C2 Co1 71.6(2) . . ? C3 C2 H2 126.2 . . ? C1 C2 H2 126.2 . . ? Co1 C2 H2 126.2 . . ? C4 C3 C2 108.5(3) . . ? C4 C3 Co1 70.2(2) . . ? C2 C3 Co1 69.9(2) . . ? C4 C3 H3 125.7 . . ? C2 C3 H3 125.7 . . ? Co1 C3 H3 125.7 . . ? C3 C4 C5 108.7(3) . . ? C3 C4 Co1 69.7(2) . . ? C5 C4 Co1 70.6(2) . . ? C3 C4 H4 125.7 . . ? C5 C4 H4 125.7 . . ? Co1 C4 H4 125.7 . . ? C4 C5 C1 106.9(3) . . ? C4 C5 Co1 69.3(2) . . ? C1 C5 Co1 70.68(19) . . ? C4 C5 H5 126.5 . . ? C1 C5 H5 126.5 . . ? Co1 C5 H5 126.5 . . ? C21 C6 C7 134.3(3) . . ? C21 C6 C9 135.6(3) . . ? C7 C6 C9 90.1(3) . . ? C21 C6 Co1 123.6(2) . . ? C7 C6 Co1 66.7(2) . . ? C9 C6 Co1 67.5(2) . . ? C6 C7 C8 90.2(3) . . ? C6 C7 C31 133.3(3) . . ? C8 C7 C31 135.1(3) . . ? C6 C7 Co1 70.29(19) . . ? C8 C7 Co1 68.17(19) . . ? C31 C7 Co1 128.9(3) . . ? C37 C8 C7 134.6(3) . . ? C37 C8 C9 134.8(3) . . ? C7 C8 C9 90.3(3) . . ? C37 C8 Co1 125.5(3) . . ? C7 C8 Co1 68.1(2) . . ? C9 C8 Co1 69.2(2) . . ? C43 C9 C8 133.6(3) . . ? C43 C9 C6 136.5(4) . . ? C8 C9 C6 89.4(3) . . ? C43 C9 Co1 126.9(3) . . ? C8 C9 Co1 67.3(2) . . ? C6 C9 Co1 69.1(2) . . ? N1 C10 O1 119.3(4) . . ? N1 C10 C1 126.9(4) . . ? O1 C10 C1 113.8(3) . . ? O1 C11 C12 103.7(3) . . ? O1 C11 H11A 111.0 . . ? C12 C11 H11A 111.0 . . ? O1 C11 H11B 111.0 . . ? C12 C11 H11B 111.0 . . ? H11A C11 H11B 109.0 . . ? N1 C12 C13 113.8(3) . . ? N1 C12 C11 103.9(3) . . ? C13 C12 C11 114.2(3) . . ? N1 C12 H12 108.2 . . ? C13 C12 H12 108.2 . . ? C11 C12 H12 108.2 . . ? C14 C13 C12 110.7(3) . . ? C14 C13 C15 111.1(3) . . ? C12 C13 C15 109.3(3) . . ? C14 C13 H13 108.6 . . ? C12 C13 H13 108.6 . . ? C15 C13 H13 108.6 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C20 C16 C17 108.3(3) . . ? C20 C16 C25 126.8(3) . . ? C17 C16 C25 124.7(3) . . ? C20 C16 Co2 70.3(2) . . ? C17 C16 Co2 69.4(2) . . ? C25 C16 Co2 129.6(3) . . ? C18 C17 C16 107.0(3) . . ? C18 C17 Co2 68.7(2) . . ? C16 C17 Co2 70.1(2) . . ? C18 C17 H17 126.5 . . ? C16 C17 H17 126.5 . . ? Co2 C17 H17 126.5 . . ? C19 C18 C17 108.4(3) . . ? C19 C18 Co2 70.2(2) . . ? C17 C18 Co2 70.8(2) . . ? C19 C18 H18 125.8 . . ? C17 C18 H18 125.8 . . ? Co2 C18 H18 125.8 . . ? C18 C19 C20 108.0(3) . . ? C18 C19 Co2 69.5(2) . . ? C20 C19 Co2 70.9(2) . . ? C18 C19 H19 126.0 . . ? C20 C19 H19 126.0 . . ? Co2 C19 H19 126.0 . . ? C16 C20 C19 108.3(3) . . ? C16 C20 Co2 70.4(2) . . ? C19 C20 Co2 68.80(19) . . ? C16 C20 H20 125.9 . . ? C19 C20 H20 125.9 . . ? Co2 C20 H20 125.9 . . ? C6 C21 C24 136.3(3) . . ? C6 C21 C22 133.4(3) . . ? C24 C21 C22 90.3(3) . . ? C6 C21 Co2 125.5(2) . . ? C24 C21 Co2 67.1(2) . . ? C22 C21 Co2 66.4(2) . . ? C23 C22 C49 134.3(3) . . ? C23 C22 C21 89.3(3) . . ? C49 C22 C21 135.3(3) . . ? C23 C22 Co2 67.66(19) . . ? C49 C22 Co2 128.4(3) . . ? C21 C22 Co2 70.16(19) . . ? C24 C23 C55 134.9(3) . . ? C24 C23 C22 90.7(3) . . ? C55 C23 C22 133.4(3) . . ? C24 C23 Co2 69.0(2) . . ? C55 C23 Co2 128.6(3) . . ? C22 C23 Co2 68.3(2) . . ? C23 C24 C21 89.7(3) . . ? C23 C24 C61 132.4(3) . . ? C21 C24 C61 137.3(3) . . ? C23 C24 Co2 67.4(2) . . ? C21 C24 Co2 69.8(2) . . ? C61 C24 Co2 126.7(2) . . ? N2 C25 O2 119.4(3) . . ? N2 C25 C16 126.5(3) . . ? O2 C25 C16 114.1(3) . . ? O2 C26 C27 105.0(3) . . ? O2 C26 H26A 110.7 . . ? C27 C26 H26A 110.7 . . ? O2 C26 H26B 110.8 . . ? C27 C26 H26B 110.7 . . ? H26A C26 H26B 108.8 . . ? N2 C27 C28 113.1(3) . . ? N2 C27 C26 103.0(3) . . ? C28 C27 C26 114.0(3) . . ? N2 C27 H27 108.8 . . ? C28 C27 H27 108.8 . . ? C26 C27 H27 108.8 . . ? C29 C28 C27 112.1(3) . . ? C29 C28 C30 110.8(3) . . ? C27 C28 C30 109.8(3) . . ? C29 C28 H28 108.0 . . ? C27 C28 H28 108.0 . . ? C30 C28 H28 108.0 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C36 118.1(3) . . ? C32 C31 C7 120.4(4) . . ? C36 C31 C7 121.5(3) . . ? C31 C32 C33 121.9(4) . . ? C31 C32 H32 119.1 . . ? C33 C32 H32 119.1 . . ? C32 C33 C34 119.5(4) . . ? C32 C33 H33 120.2 . . ? C34 C33 H33 120.2 . . ? C35 C34 C33 119.8(3) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 120.5(4) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C35 C36 C31 120.3(3) . . ? C35 C36 H36 119.9 . . ? C31 C36 H36 119.9 . . ? C38 C37 C42 117.6(4) . . ? C38 C37 C8 121.7(4) . . ? C42 C37 C8 120.7(4) . . ? C39 C38 C37 121.4(4) . . ? C39 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C38 C39 C40 120.2(4) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C41 C40 C39 118.6(4) . . ? C41 C40 H40 120.7 . . ? C39 C40 H40 120.7 . . ? C42 C41 C40 121.7(4) . . ? C42 C41 H41 119.2 . . ? C40 C41 H41 119.2 . . ? C41 C42 C37 120.6(4) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? C48 C43 C44 117.1(4) . . ? C48 C43 C9 121.6(4) . . ? C44 C43 C9 121.2(4) . . ? C45 C44 C43 121.1(4) . . ? C45 C44 H44 119.4 . . ? C43 C44 H44 119.4 . . ? C46 C45 C44 120.4(3) . . ? C46 C45 H45 119.8 . . ? C44 C45 H45 119.8 . . ? C45 C46 C47 119.7(4) . . ? C45 C46 H46 120.2 . . ? C47 C46 H46 120.2 . . ? C48 C47 C46 120.5(4) . . ? C48 C47 H47 119.7 . . ? C46 C47 H47 119.7 . . ? C47 C48 C43 121.1(4) . . ? C47 C48 H48 119.4 . . ? C43 C48 H48 119.4 . . ? C54 C49 C50 117.6(3) . . ? C54 C49 C22 122.9(3) . . ? C50 C49 C22 119.5(4) . . ? C51 C50 C49 120.4(4) . . ? C51 C50 H50 119.8 . . ? C49 C50 H50 119.8 . . ? C50 C51 C52 121.0(4) . . ? C50 C51 H51 119.5 . . ? C52 C51 H51 119.5 . . ? C51 C52 C53 119.4(4) . . ? C51 C52 H52 120.3 . . ? C53 C52 H52 120.3 . . ? C54 C53 C52 119.4(4) . . ? C54 C53 H53 120.3 . . ? C52 C53 H53 120.3 . . ? C53 C54 C49 122.2(3) . . ? C53 C54 H54 118.9 . . ? C49 C54 H54 118.9 . . ? C56 C55 C60 117.9(4) . . ? C56 C55 C23 121.3(3) . . ? C60 C55 C23 120.6(4) . . ? C57 C56 C55 120.9(4) . . ? C57 C56 H56 119.5 . . ? C55 C56 H56 119.5 . . ? C58 C57 C56 120.6(4) . . ? C58 C57 H57 119.7 . . ? C56 C57 H57 119.7 . . ? C57 C58 C59 119.2(4) . . ? C57 C58 H58 120.4 . . ? C59 C58 H58 120.4 . . ? C60 C59 C58 120.5(4) . . ? C60 C59 H59 119.7 . . ? C58 C59 H59 119.7 . . ? C59 C60 C55 120.8(4) . . ? C59 C60 H60 119.6 . . ? C55 C60 H60 119.6 . . ? C66 C61 C62 118.4(3) . . ? C66 C61 C24 121.5(3) . . ? C62 C61 C24 120.1(3) . . ? C63 C62 C61 121.0(4) . . ? C63 C62 H62 119.5 . . ? C61 C62 H62 119.5 . . ? C62 C63 C64 119.9(4) . . ? C62 C63 H63 120.1 . . ? C64 C63 H63 120.1 . . ? C65 C64 C63 119.5(4) . . ? C65 C64 H64 120.2 . . ? C63 C64 H64 120.2 . . ? C64 C65 C66 120.7(4) . . ? C64 C65 H65 119.6 . . ? C66 C65 H65 119.6 . . ? C61 C66 C65 120.4(4) . . ? C61 C66 H66 119.8 . . ? C65 C66 H66 119.8 . . ? 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 C7 Co1 C1 C2 -69.6(3) . . . . ? C9 Co1 C1 C2 -169.0(2) . . . . ? C6 Co1 C1 C2 -119.2(2) . . . . ? C3 Co1 C1 C2 38.6(2) . . . . ? C4 Co1 C1 C2 82.3(2) . . . . ? C5 Co1 C1 C2 120.7(3) . . . . ? C7 Co1 C1 C5 169.7(2) . . . . ? C9 Co1 C1 C5 70.3(3) . . . . ? C6 Co1 C1 C5 120.1(2) . . . . ? C3 Co1 C1 C5 -82.1(2) . . . . ? C2 Co1 C1 C5 -120.7(3) . . . . ? C4 Co1 C1 C5 -38.4(2) . . . . ? C7 Co1 C1 C10 48.9(4) . . . . ? C9 Co1 C1 C10 -50.5(4) . . . . ? C6 Co1 C1 C10 -0.7(4) . . . . ? C3 Co1 C1 C10 157.0(4) . . . . ? C2 Co1 C1 C10 118.5(4) . . . . ? C4 Co1 C1 C10 -159.2(4) . . . . ? C5 Co1 C1 C10 -120.8(4) . . . . ? C5 C1 C2 C3 -3.1(4) . . . . ? C10 C1 C2 C3 -179.0(4) . . . . ? Co1 C1 C2 C3 -60.9(3) . . . . ? C5 C1 C2 Co1 57.7(3) . . . . ? C10 C1 C2 Co1 -118.2(4) . . . . ? C7 Co1 C2 C3 -107.9(2) . . . . ? C8 Co1 C2 C3 -63.0(3) . . . . ? C6 Co1 C2 C3 -155.1(2) . . . . ? C4 Co1 C2 C3 37.3(2) . . . . ? C5 Co1 C2 C3 80.8(2) . . . . ? C1 Co1 C2 C3 117.5(3) . . . . ? C7 Co1 C2 C1 134.6(2) . . . . ? C8 Co1 C2 C1 179.5(2) . . . . ? C6 Co1 C2 C1 87.5(3) . . . . ? C3 Co1 C2 C1 -117.5(3) . . . . ? C4 Co1 C2 C1 -80.2(2) . . . . ? C5 Co1 C2 C1 -36.7(2) . . . . ? C1 C2 C3 C4 2.2(5) . . . . ? Co1 C2 C3 C4 -59.8(3) . . . . ? C1 C2 C3 Co1 62.0(3) . . . . ? C7 Co1 C3 C4 -148.2(2) . . . . ? C8 Co1 C3 C4 -99.8(2) . . . . ? C9 Co1 C3 C4 -63.6(3) . . . . ? C6 Co1 C3 C4 -171.9(4) . . . . ? C2 Co1 C3 C4 119.4(3) . . . . ? C5 Co1 C3 C4 37.3(2) . . . . ? C1 Co1 C3 C4 81.1(2) . . . . ? C7 Co1 C3 C2 92.4(3) . . . . ? C8 Co1 C3 C2 140.7(2) . . . . ? C9 Co1 C3 C2 177.0(3) . . . . ? C6 Co1 C3 C2 68.6(5) . . . . ? C4 Co1 C3 C2 -119.4(3) . . . . ? C5 Co1 C3 C2 -82.1(2) . . . . ? C1 Co1 C3 C2 -38.3(2) . . . . ? C2 C3 C4 C5 -0.5(5) . . . . ? Co1 C3 C4 C5 -60.1(3) . . . . ? C2 C3 C4 Co1 59.6(3) . . . . ? C7 Co1 C4 C3 60.5(4) . . . . ? C8 Co1 C4 C3 97.9(2) . . . . ? C9 Co1 C4 C3 146.3(2) . . . . ? C6 Co1 C4 C3 171.7(4) . . . . ? C2 Co1 C4 C3 -37.5(2) . . . . ? C5 Co1 C4 C3 -119.5(3) . . . . ? C1 Co1 C4 C3 -81.1(2) . . . . ? C7 Co1 C4 C5 -180.0(3) . . . . ? C8 Co1 C4 C5 -142.6(2) . . . . ? C9 Co1 C4 C5 -94.3(3) . . . . ? C6 Co1 C4 C5 -68.8(5) . . . . ? C3 Co1 C4 C5 119.5(3) . . . . ? C2 Co1 C4 C5 82.0(3) . . . . ? C1 Co1 C4 C5 38.4(2) . . . . ? C3 C4 C5 C1 -1.4(4) . . . . ? Co1 C4 C5 C1 -61.0(2) . . . . ? C3 C4 C5 Co1 59.5(3) . . . . ? C2 C1 C5 C4 2.8(4) . . . . ? C10 C1 C5 C4 178.7(4) . . . . ? Co1 C1 C5 C4 60.1(3) . . . . ? C2 C1 C5 Co1 -57.2(3) . . . . ? C10 C1 C5 Co1 118.6(4) . . . . ? C8 Co1 C5 C4 61.4(4) . . . . ? C9 Co1 C5 C4 106.9(3) . . . . ? C6 Co1 C5 C4 155.6(2) . . . . ? C3 Co1 C5 C4 -37.3(2) . . . . ? C2 Co1 C5 C4 -81.0(3) . . . . ? C1 Co1 C5 C4 -117.6(3) . . . . ? C8 Co1 C5 C1 179.0(2) . . . . ? C9 Co1 C5 C1 -135.5(2) . . . . ? C6 Co1 C5 C1 -86.8(3) . . . . ? C3 Co1 C5 C1 80.3(2) . . . . ? C2 Co1 C5 C1 36.6(2) . . . . ? C4 Co1 C5 C1 117.6(3) . . . . ? C7 Co1 C6 C21 -128.9(3) . . . . ? C8 Co1 C6 C21 -179.2(3) . . . . ? C9 Co1 C6 C21 130.8(3) . . . . ? C3 Co1 C6 C21 -97.7(5) . . . . ? C2 Co1 C6 C21 -46.7(3) . . . . ? C4 Co1 C6 C21 97.7(5) . . . . ? C5 Co1 C6 C21 46.3(3) . . . . ? C1 Co1 C6 C21 -0.3(3) . . . . ? C8 Co1 C6 C7 -50.3(2) . . . . ? C9 Co1 C6 C7 -100.3(3) . . . . ? C3 Co1 C6 C7 31.2(5) . . . . ? C2 Co1 C6 C7 82.2(3) . . . . ? C4 Co1 C6 C7 -133.4(4) . . . . ? C5 Co1 C6 C7 175.1(2) . . . . ? C1 Co1 C6 C7 128.6(2) . . . . ? C7 Co1 C6 C9 100.3(3) . . . . ? C8 Co1 C6 C9 50.0(2) . . . . ? C3 Co1 C6 C9 131.5(4) . . . . ? C2 Co1 C6 C9 -177.5(2) . . . . ? C4 Co1 C6 C9 -33.1(5) . . . . ? C5 Co1 C6 C9 -84.5(3) . . . . ? C1 Co1 C6 C9 -131.1(2) . . . . ? C21 C6 C7 C8 -178.5(3) . . . . ? C9 C6 C7 C8 1.3(3) . . . . ? Co1 C6 C7 C8 66.6(2) . . . . ? C21 C6 C7 C31 -10.5(7) . . . . ? C9 C6 C7 C31 169.2(4) . . . . ? Co1 C6 C7 C31 -125.4(5) . . . . ? C21 C6 C7 Co1 114.9(3) . . . . ? C9 C6 C7 Co1 -65.4(2) . . . . ? C8 Co1 C7 C6 98.5(3) . . . . ? C9 Co1 C7 C6 49.0(2) . . . . ? C3 Co1 C7 C6 -168.0(2) . . . . ? C2 Co1 C7 C6 -123.5(2) . . . . ? C4 Co1 C7 C6 152.2(3) . . . . ? C1 Co1 C7 C6 -82.6(3) . . . . ? C9 Co1 C7 C8 -49.5(2) . . . . ? C6 Co1 C7 C8 -98.5(3) . . . . ? C3 Co1 C7 C8 93.5(2) . . . . ? C2 Co1 C7 C8 138.0(2) . . . . ? C4 Co1 C7 C8 53.7(4) . . . . ? C1 Co1 C7 C8 178.9(2) . . . . ? C8 Co1 C7 C31 -131.1(4) . . . . ? C9 Co1 C7 C31 179.4(4) . . . . ? C6 Co1 C7 C31 130.4(4) . . . . ? C3 Co1 C7 C31 -37.7(4) . . . . ? C2 Co1 C7 C31 6.9(4) . . . . ? C4 Co1 C7 C31 -77.4(4) . . . . ? C1 Co1 C7 C31 47.8(4) . . . . ? C6 C7 C8 C37 172.6(4) . . . . ? C31 C7 C8 C37 5.0(8) . . . . ? Co1 C7 C8 C37 -118.8(5) . . . . ? C6 C7 C8 C9 -1.3(3) . . . . ? C31 C7 C8 C9 -168.9(4) . . . . ? Co1 C7 C8 C9 67.3(2) . . . . ? C6 C7 C8 Co1 -68.6(2) . . . . ? C31 C7 C8 Co1 123.8(5) . . . . ? C7 Co1 C8 C37 130.0(4) . . . . ? C9 Co1 C8 C37 -130.9(4) . . . . ? C6 Co1 C8 C37 179.3(4) . . . . ? C3 Co1 C8 C37 21.4(4) . . . . ? C2 Co1 C8 C37 60.0(4) . . . . ? C4 Co1 C8 C37 -22.3(4) . . . . ? C5 Co1 C8 C37 -60.3(4) . . . . ? C9 Co1 C8 C7 99.2(3) . . . . ? C6 Co1 C8 C7 49.4(2) . . . . ? C3 Co1 C8 C7 -108.6(2) . . . . ? C2 Co1 C8 C7 -70.0(3) . . . . ? C4 Co1 C8 C7 -152.2(2) . . . . ? C5 Co1 C8 C7 169.7(3) . . . . ? C7 Co1 C8 C9 -99.2(3) . . . . ? C6 Co1 C8 C9 -49.8(2) . . . . ? C3 Co1 C8 C9 152.3(2) . . . . ? C2 Co1 C8 C9 -169.1(2) . . . . ? C4 Co1 C8 C9 108.6(2) . . . . ? C5 Co1 C8 C9 70.6(3) . . . . ? C37 C8 C9 C43 -0.2(8) . . . . ? C7 C8 C9 C43 173.7(4) . . . . ? Co1 C8 C9 C43 -120.0(5) . . . . ? C37 C8 C9 C6 -172.6(4) . . . . ? C7 C8 C9 C6 1.2(3) . . . . ? Co1 C8 C9 C6 67.6(2) . . . . ? C37 C8 C9 Co1 119.8(5) . . . . ? C7 C8 C9 Co1 -66.3(2) . . . . ? C21 C6 C9 C43 6.4(7) . . . . ? C7 C6 C9 C43 -173.3(5) . . . . ? Co1 C6 C9 C43 122.1(5) . . . . ? C21 C6 C9 C8 178.4(3) . . . . ? C7 C6 C9 C8 -1.2(3) . . . . ? Co1 C6 C9 C8 -65.9(2) . . . . ? C21 C6 C9 Co1 -115.6(3) . . . . ? C7 C6 C9 Co1 64.7(2) . . . . ? C7 Co1 C9 C43 178.2(4) . . . . ? C8 Co1 C9 C43 128.4(4) . . . . ? C6 Co1 C9 C43 -133.2(5) . . . . ? C3 Co1 C9 C43 75.9(4) . . . . ? C4 Co1 C9 C43 34.5(4) . . . . ? C5 Co1 C9 C43 -10.4(4) . . . . ? C1 Co1 C9 C43 -52.3(4) . . . . ? C7 Co1 C9 C8 49.8(2) . . . . ? C6 Co1 C9 C8 98.4(3) . . . . ? C3 Co1 C9 C8 -52.5(3) . . . . ? C4 Co1 C9 C8 -93.9(2) . . . . ? C5 Co1 C9 C8 -138.8(2) . . . . ? C1 Co1 C9 C8 179.3(2) . . . . ? C7 Co1 C9 C6 -48.6(2) . . . . ? C8 Co1 C9 C6 -98.4(3) . . . . ? C3 Co1 C9 C6 -150.9(2) . . . . ? C4 Co1 C9 C6 167.7(2) . . . . ? C5 Co1 C9 C6 122.7(2) . . . . ? C1 Co1 C9 C6 80.9(3) . . . . ? C12 N1 C10 O1 5.6(5) . . . . ? C12 N1 C10 C1 -175.3(4) . . . . ? C11 O1 C10 N1 4.6(5) . . . . ? C11 O1 C10 C1 -174.6(3) . . . . ? C2 C1 C10 N1 178.4(4) . . . . ? C5 C1 C10 N1 3.2(6) . . . . ? Co1 C1 C10 N1 91.9(4) . . . . ? C2 C1 C10 O1 -2.5(6) . . . . ? C5 C1 C10 O1 -177.7(3) . . . . ? Co1 C1 C10 O1 -89.0(4) . . . . ? C10 O1 C11 C12 -12.0(4) . . . . ? C10 N1 C12 C13 -137.5(3) . . . . ? C10 N1 C12 C11 -12.7(4) . . . . ? O1 C11 C12 N1 15.0(4) . . . . ? O1 C11 C12 C13 139.5(3) . . . . ? N1 C12 C13 C14 -65.0(4) . . . . ? C11 C12 C13 C14 175.9(3) . . . . ? N1 C12 C13 C15 172.4(3) . . . . ? C11 C12 C13 C15 53.3(4) . . . . ? C22 Co2 C16 C20 -170.6(3) . . . . ? C24 Co2 C16 C20 -72.5(3) . . . . ? C21 Co2 C16 C20 -121.3(2) . . . . ? C18 Co2 C16 C20 81.3(2) . . . . ? C19 Co2 C16 C20 37.6(2) . . . . ? C17 Co2 C16 C20 119.5(3) . . . . ? C22 Co2 C16 C17 69.9(3) . . . . ? C24 Co2 C16 C17 168.0(2) . . . . ? C21 Co2 C16 C17 119.2(2) . . . . ? C18 Co2 C16 C17 -38.1(2) . . . . ? C19 Co2 C16 C17 -81.9(2) . . . . ? C20 Co2 C16 C17 -119.5(3) . . . . ? C22 Co2 C16 C25 -48.6(4) . . . . ? C24 Co2 C16 C25 49.5(4) . . . . ? C21 Co2 C16 C25 0.7(4) . . . . ? C18 Co2 C16 C25 -156.7(4) . . . . ? C19 Co2 C16 C25 159.6(4) . . . . ? C17 Co2 C16 C25 -118.5(4) . . . . ? C20 Co2 C16 C25 122.0(4) . . . . ? C20 C16 C17 C18 -0.6(4) . . . . ? C25 C16 C17 C18 -176.3(4) . . . . ? Co2 C16 C17 C18 59.0(3) . . . . ? C20 C16 C17 Co2 -59.7(3) . . . . ? C25 C16 C17 Co2 124.6(4) . . . . ? C23 Co2 C17 C18 63.2(3) . . . . ? C22 Co2 C17 C18 107.4(2) . . . . ? C21 Co2 C17 C18 154.9(2) . . . . ? C19 Co2 C17 C18 -37.8(2) . . . . ? C20 Co2 C17 C18 -81.6(2) . . . . ? C16 Co2 C17 C18 -118.3(3) . . . . ? C23 Co2 C17 C16 -178.5(2) . . . . ? C22 Co2 C17 C16 -134.2(2) . . . . ? C21 Co2 C17 C16 -86.8(2) . . . . ? C18 Co2 C17 C16 118.3(3) . . . . ? C19 Co2 C17 C16 80.5(2) . . . . ? C20 Co2 C17 C16 36.8(2) . . . . ? C16 C17 C18 C19 0.4(4) . . . . ? Co2 C17 C18 C19 60.4(3) . . . . ? C16 C17 C18 Co2 -59.9(3) . . . . ? C23 Co2 C18 C19 100.1(2) . . . . ? C22 Co2 C18 C19 148.9(2) . . . . ? C24 Co2 C18 C19 64.0(4) . . . . ? C21 Co2 C18 C19 173.3(4) . . . . ? C17 Co2 C18 C19 -118.8(3) . . . . ? C20 Co2 C18 C19 -37.9(2) . . . . ? C16 Co2 C18 C19 -80.6(2) . . . . ? C23 Co2 C18 C17 -141.1(2) . . . . ? C22 Co2 C18 C17 -92.4(2) . . . . ? C24 Co2 C18 C17 -177.2(2) . . . . ? C21 Co2 C18 C17 -67.9(5) . . . . ? C19 Co2 C18 C17 118.8(3) . . . . ? C20 Co2 C18 C17 80.9(2) . . . . ? C16 Co2 C18 C17 38.2(2) . . . . ? C17 C18 C19 C20 -0.1(4) . . . . ? Co2 C18 C19 C20 60.7(3) . . . . ? C17 C18 C19 Co2 -60.7(3) . . . . ? C23 Co2 C19 C18 -98.0(3) . . . . ? C22 Co2 C19 C18 -59.2(4) . . . . ? C24 Co2 C19 C18 -146.8(2) . . . . ? C21 Co2 C19 C18 -172.9(4) . . . . ? C17 Co2 C19 C18 38.0(2) . . . . ? C20 Co2 C19 C18 118.7(3) . . . . ? C16 Co2 C19 C18 82.0(2) . . . . ? C23 Co2 C19 C20 143.3(2) . . . . ? C22 Co2 C19 C20 -177.8(3) . . . . ? C24 Co2 C19 C20 94.5(2) . . . . ? C21 Co2 C19 C20 68.5(5) . . . . ? C18 Co2 C19 C20 -118.7(3) . . . . ? C17 Co2 C19 C20 -80.7(2) . . . . ? C16 Co2 C19 C20 -36.7(2) . . . . ? C17 C16 C20 C19 0.6(4) . . . . ? C25 C16 C20 C19 176.2(4) . . . . ? Co2 C16 C20 C19 -58.5(3) . . . . ? C17 C16 C20 Co2 59.1(3) . . . . ? C25 C16 C20 Co2 -125.3(4) . . . . ? C18 C19 C20 C16 -0.3(4) . . . . ? Co2 C19 C20 C16 59.5(3) . . . . ? C18 C19 C20 Co2 -59.8(3) . . . . ? C23 Co2 C20 C16 179.0(3) . . . . ? C24 Co2 C20 C16 133.0(2) . . . . ? C21 Co2 C20 C16 84.2(3) . . . . ? C18 Co2 C20 C16 -81.8(2) . . . . ? C19 Co2 C20 C16 -119.7(3) . . . . ? C17 Co2 C20 C16 -37.8(2) . . . . ? C23 Co2 C20 C19 -61.3(3) . . . . ? C24 Co2 C20 C19 -107.3(2) . . . . ? C21 Co2 C20 C19 -156.1(2) . . . . ? C18 Co2 C20 C19 37.9(2) . . . . ? C17 Co2 C20 C19 81.9(2) . . . . ? C16 Co2 C20 C19 119.7(3) . . . . ? C7 C6 C21 C24 -1.8(6) . . . . ? C9 C6 C21 C24 178.6(5) . . . . ? Co1 C6 C21 C24 87.4(4) . . . . ? C7 C6 C21 C22 -178.9(5) . . . . ? C9 C6 C21 C22 1.5(6) . . . . ? Co1 C6 C21 C22 -89.8(4) . . . . ? C7 C6 C21 Co2 91.2(4) . . . . ? C9 C6 C21 Co2 -88.4(4) . . . . ? Co1 C6 C21 Co2 -179.6(2) . . . . ? C23 Co2 C21 C6 178.3(3) . . . . ? C22 Co2 C21 C6 127.6(3) . . . . ? C24 Co2 C21 C6 -131.5(3) . . . . ? C18 Co2 C21 C6 95.4(5) . . . . ? C19 Co2 C21 C6 -97.6(5) . . . . ? C17 Co2 C21 C6 45.1(3) . . . . ? C20 Co2 C21 C6 -46.1(3) . . . . ? C16 Co2 C21 C6 -1.3(3) . . . . ? C23 Co2 C21 C24 -50.2(2) . . . . ? C22 Co2 C21 C24 -101.0(3) . . . . ? C18 Co2 C21 C24 -133.1(4) . . . . ? C19 Co2 C21 C24 33.9(5) . . . . ? C17 Co2 C21 C24 176.6(2) . . . . ? C20 Co2 C21 C24 85.4(3) . . . . ? C16 Co2 C21 C24 130.2(2) . . . . ? C23 Co2 C21 C22 50.8(2) . . . . ? C24 Co2 C21 C22 101.0(3) . . . . ? C18 Co2 C21 C22 -32.2(5) . . . . ? C19 Co2 C21 C22 134.9(4) . . . . ? C17 Co2 C21 C22 -82.4(3) . . . . ? C20 Co2 C21 C22 -173.6(2) . . . . ? C16 Co2 C21 C22 -128.8(2) . . . . ? C6 C21 C22 C23 176.3(3) . . . . ? C24 C21 C22 C23 -1.8(3) . . . . ? Co2 C21 C22 C23 -66.4(2) . . . . ? C6 C21 C22 C49 7.8(7) . . . . ? C24 C21 C22 C49 -170.2(5) . . . . ? Co2 C21 C22 C49 125.1(5) . . . . ? C6 C21 C22 Co2 -117.3(3) . . . . ? C24 C21 C22 Co2 64.7(2) . . . . ? C24 Co2 C22 C23 49.3(2) . . . . ? C21 Co2 C22 C23 97.7(3) . . . . ? C18 Co2 C22 C23 -94.8(3) . . . . ? C19 Co2 C22 C23 -55.8(4) . . . . ? C17 Co2 C22 C23 -139.4(2) . . . . ? C16 Co2 C22 C23 179.3(2) . . . . ? C23 Co2 C22 C49 129.6(4) . . . . ? C24 Co2 C22 C49 178.9(4) . . . . ? C21 Co2 C22 C49 -132.7(4) . . . . ? C18 Co2 C22 C49 34.8(4) . . . . ? C19 Co2 C22 C49 73.8(5) . . . . ? C17 Co2 C22 C49 -9.8(4) . . . . ? C16 Co2 C22 C49 -51.1(4) . . . . ? C23 Co2 C22 C21 -97.7(3) . . . . ? C24 Co2 C22 C21 -48.4(2) . . . . ? C18 Co2 C22 C21 167.5(2) . . . . ? C19 Co2 C22 C21 -153.5(3) . . . . ? C17 Co2 C22 C21 122.9(2) . . . . ? C16 Co2 C22 C21 81.6(3) . . . . ? C49 C22 C23 C24 170.4(5) . . . . ? C21 C22 C23 C24 1.8(3) . . . . ? Co2 C22 C23 C24 -67.0(2) . . . . ? C49 C22 C23 C55 0.7(8) . . . . ? C21 C22 C23 C55 -167.9(4) . . . . ? Co2 C22 C23 C55 123.3(5) . . . . ? C49 C22 C23 Co2 -122.6(5) . . . . ? C21 C22 C23 Co2 68.8(2) . . . . ? C22 Co2 C23 C24 99.6(3) . . . . ? C21 Co2 C23 C24 49.5(2) . . . . ? C18 Co2 C23 C24 -153.2(2) . . . . ? C19 Co2 C23 C24 -109.1(2) . . . . ? C17 Co2 C23 C24 167.8(2) . . . . ? C20 Co2 C23 C24 -70.8(3) . . . . ? C22 Co2 C23 C55 -129.0(5) . . . . ? C24 Co2 C23 C55 131.4(4) . . . . ? C21 Co2 C23 C55 -179.1(4) . . . . ? C18 Co2 C23 C55 -21.8(4) . . . . ? C19 Co2 C23 C55 22.3(4) . . . . ? C17 Co2 C23 C55 -60.8(4) . . . . ? C20 Co2 C23 C55 60.6(5) . . . . ? C24 Co2 C23 C22 -99.6(3) . . . . ? C21 Co2 C23 C22 -50.0(2) . . . . ? C18 Co2 C23 C22 107.2(2) . . . . ? C19 Co2 C23 C22 151.3(2) . . . . ? C17 Co2 C23 C22 68.2(3) . . . . ? C20 Co2 C23 C22 -170.4(3) . . . . ? C55 C23 C24 C21 167.6(4) . . . . ? C22 C23 C24 C21 -1.8(3) . . . . ? Co2 C23 C24 C21 -68.2(2) . . . . ? C55 C23 C24 C61 -4.5(7) . . . . ? C22 C23 C24 C61 -173.9(4) . . . . ? Co2 C23 C24 C61 119.7(4) . . . . ? C55 C23 C24 Co2 -124.2(5) . . . . ? C22 C23 C24 Co2 66.4(2) . . . . ? C6 C21 C24 C23 -176.2(3) . . . . ? C22 C21 C24 C23 1.8(3) . . . . ? Co2 C21 C24 C23 65.9(2) . . . . ? C6 C21 C24 C61 -4.7(7) . . . . ? C22 C21 C24 C61 173.2(4) . . . . ? Co2 C21 C24 C61 -122.7(5) . . . . ? C6 C21 C24 Co2 117.9(4) . . . . ? C22 C21 C24 Co2 -64.1(2) . . . . ? C22 Co2 C24 C23 -49.7(2) . . . . ? C21 Co2 C24 C23 -98.5(3) . . . . ? C18 Co2 C24 C23 51.9(3) . . . . ? C19 Co2 C24 C23 94.0(2) . . . . ? C20 Co2 C24 C23 139.4(2) . . . . ? C16 Co2 C24 C23 -178.7(2) . . . . ? C23 Co2 C24 C21 98.5(3) . . . . ? C22 Co2 C24 C21 48.7(2) . . . . ? C18 Co2 C24 C21 150.3(3) . . . . ? C19 Co2 C24 C21 -167.56(19) . . . . ? C20 Co2 C24 C21 -122.1(2) . . . . ? C16 Co2 C24 C21 -80.2(3) . . . . ? C23 Co2 C24 C61 -126.9(4) . . . . ? C22 Co2 C24 C61 -176.7(4) . . . . ? C21 Co2 C24 C61 134.6(4) . . . . ? C18 Co2 C24 C61 -75.1(4) . . . . ? C19 Co2 C24 C61 -32.9(4) . . . . ? C20 Co2 C24 C61 12.5(4) . . . . ? C16 Co2 C24 C61 54.4(4) . . . . ? C27 N2 C25 O2 0.3(5) . . . . ? C27 N2 C25 C16 -177.2(4) . . . . ? C26 O2 C25 N2 10.4(5) . . . . ? C26 O2 C25 C16 -171.7(3) . . . . ? C20 C16 C25 N2 -0.9(7) . . . . ? C17 C16 C25 N2 173.9(4) . . . . ? Co2 C16 C25 N2 -95.1(4) . . . . ? C20 C16 C25 O2 -178.6(4) . . . . ? C17 C16 C25 O2 -3.7(5) . . . . ? Co2 C16 C25 O2 87.2(4) . . . . ? C25 O2 C26 C27 -15.8(4) . . . . ? C25 N2 C27 C28 -133.9(3) . . . . ? C25 N2 C27 C26 -10.4(4) . . . . ? O2 C26 C27 N2 16.0(4) . . . . ? O2 C26 C27 C28 139.0(3) . . . . ? N2 C27 C28 C29 -61.2(4) . . . . ? C26 C27 C28 C29 -178.4(3) . . . . ? N2 C27 C28 C30 175.2(3) . . . . ? C26 C27 C28 C30 58.0(4) . . . . ? C6 C7 C31 C32 -49.0(6) . . . . ? C8 C7 C31 C32 113.9(5) . . . . ? Co1 C7 C31 C32 -148.5(3) . . . . ? C6 C7 C31 C36 129.3(4) . . . . ? C8 C7 C31 C36 -67.9(6) . . . . ? Co1 C7 C31 C36 29.8(5) . . . . ? C36 C31 C32 C33 -0.6(6) . . . . ? C7 C31 C32 C33 177.8(3) . . . . ? C31 C32 C33 C34 -0.6(6) . . . . ? C32 C33 C34 C35 1.9(6) . . . . ? C33 C34 C35 C36 -1.9(6) . . . . ? C34 C35 C36 C31 0.8(6) . . . . ? C32 C31 C36 C35 0.5(5) . . . . ? C7 C31 C36 C35 -177.8(3) . . . . ? C7 C8 C37 C38 14.7(7) . . . . ? C9 C8 C37 C38 -173.9(4) . . . . ? Co1 C8 C37 C38 -78.6(4) . . . . ? C7 C8 C37 C42 -164.1(4) . . . . ? C9 C8 C37 C42 7.2(7) . . . . ? Co1 C8 C37 C42 102.5(4) . . . . ? C42 C37 C38 C39 -0.3(6) . . . . ? C8 C37 C38 C39 -179.2(4) . . . . ? C37 C38 C39 C40 -0.7(6) . . . . ? C38 C39 C40 C41 0.9(7) . . . . ? C39 C40 C41 C42 0.0(7) . . . . ? C40 C41 C42 C37 -1.1(7) . . . . ? C38 C37 C42 C41 1.2(6) . . . . ? C8 C37 C42 C41 -179.9(4) . . . . ? C8 C9 C43 C48 -122.3(5) . . . . ? C6 C9 C43 C48 46.6(7) . . . . ? Co1 C9 C43 C48 144.9(3) . . . . ? C8 C9 C43 C44 55.7(6) . . . . ? C6 C9 C43 C44 -135.4(5) . . . . ? Co1 C9 C43 C44 -37.1(5) . . . . ? C48 C43 C44 C45 -0.5(6) . . . . ? C9 C43 C44 C45 -178.6(3) . . . . ? C43 C44 C45 C46 -0.3(6) . . . . ? C44 C45 C46 C47 0.0(6) . . . . ? C45 C46 C47 C48 1.3(6) . . . . ? C46 C47 C48 C43 -2.2(6) . . . . ? C44 C43 C48 C47 1.8(6) . . . . ? C9 C43 C48 C47 179.9(4) . . . . ? C23 C22 C49 C54 69.2(6) . . . . ? C21 C22 C49 C54 -127.0(5) . . . . ? Co2 C22 C49 C54 -26.3(5) . . . . ? C23 C22 C49 C50 -111.6(5) . . . . ? C21 C22 C49 C50 52.2(6) . . . . ? Co2 C22 C49 C50 152.9(3) . . . . ? C54 C49 C50 C51 1.6(5) . . . . ? C22 C49 C50 C51 -177.6(3) . . . . ? C49 C50 C51 C52 -0.7(6) . . . . ? C50 C51 C52 C53 -0.4(6) . . . . ? C51 C52 C53 C54 0.6(6) . . . . ? C52 C53 C54 C49 0.3(6) . . . . ? C50 C49 C54 C53 -1.4(5) . . . . ? C22 C49 C54 C53 177.8(3) . . . . ? C24 C23 C55 C56 176.8(4) . . . . ? C22 C23 C55 C56 -17.8(7) . . . . ? Co2 C23 C55 C56 78.3(4) . . . . ? C24 C23 C55 C60 -7.5(7) . . . . ? C22 C23 C55 C60 157.9(4) . . . . ? Co2 C23 C55 C60 -106.1(4) . . . . ? C60 C55 C56 C57 1.8(6) . . . . ? C23 C55 C56 C57 177.6(4) . . . . ? C55 C56 C57 C58 0.7(7) . . . . ? C56 C57 C58 C59 -2.9(7) . . . . ? C57 C58 C59 C60 2.6(7) . . . . ? C58 C59 C60 C55 0.0(7) . . . . ? C56 C55 C60 C59 -2.1(6) . . . . ? C23 C55 C60 C59 -178.0(4) . . . . ? C23 C24 C61 C66 123.0(5) . . . . ? C21 C24 C61 C66 -45.3(6) . . . . ? Co2 C24 C61 C66 -145.2(3) . . . . ? C23 C24 C61 C62 -55.2(6) . . . . ? C21 C24 C61 C62 136.4(5) . . . . ? Co2 C24 C61 C62 36.5(5) . . . . ? C66 C61 C62 C63 1.1(6) . . . . ? C24 C61 C62 C63 179.4(3) . . . . ? C61 C62 C63 C64 -0.8(6) . . . . ? C62 C63 C64 C65 -0.4(6) . . . . ? C63 C64 C65 C66 1.2(6) . . . . ? C62 C61 C66 C65 -0.3(5) . . . . ? C24 C61 C66 C65 -178.6(3) . . . . ? C64 C65 C66 C61 -0.8(6) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.471 _refine_diff_density_min -0.300 _refine_diff_density_rms 0.065 #===END # Attachment '4.cif' ##Crystallographic data of 4 data_4 #TrackingRef '4.cif' _database_code_depnum_ccdc_archive 'CCDC 803900' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C68 H60 Co2 N2 O4 Pd' _chemical_formula_sum 'C68 H60 Co2 N2 O4 Pd' _chemical_formula_weight 1193.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 _symmetry_space_group_name_Hall P2yb loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.1031(8) _cell_length_b 12.7228(7) _cell_length_c 16.6008(10) _cell_angle_alpha 90.00 _cell_angle_beta 109.2720(10) _cell_angle_gamma 90.00 _cell_volume 2811.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4829 _cell_measurement_theta_min 1.86 _cell_measurement_theta_max 25.80 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.252 _exptl_crystal_size_mid 0.128 _exptl_crystal_size_min 0.114 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1228 _exptl_absorpt_coefficient_mu 0.951 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.864 _exptl_absorpt_correction_T_max 0.895 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _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 28326 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0514 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.30 _diffrn_reflns_theta_max 25.50 _reflns_number_total 10456 _reflns_number_gt 9987 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.SQUEEZE was not used. ; _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^)+(0.0418P)^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 _chemical_absolute_configuration syn _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.024(12) _refine_ls_number_reflns 10456 _refine_ls_number_parameters 699 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.0833 _refine_ls_wR_factor_gt 0.0823 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _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 Pd1 Pd 0.590592(18) 0.920245(19) 0.251598(16) 0.01815(7) Uani 1 1 d . . . Co1 Co 0.69884(3) 0.83490(4) 0.08511(3) 0.01913(12) Uani 1 1 d . . . Co2 Co 0.93217(4) 0.96841(5) 0.32893(3) 0.02668(13) Uani 1 1 d . . . O2 O 0.7476(2) 1.2065(2) 0.28560(18) 0.0326(7) Uani 1 1 d . . . O1 O 0.5136(2) 0.6322(2) 0.13681(18) 0.0322(7) Uani 1 1 d . . . O3 O 0.56797(19) 0.9398(2) 0.36944(16) 0.0258(7) Uani 1 1 d . . . O4 O 0.6639(2) 0.8038(2) 0.42961(19) 0.0380(7) Uani 1 1 d . . . N2 N 0.6441(2) 1.0683(2) 0.25997(19) 0.0214(7) Uani 1 1 d . . . N1 N 0.5423(2) 0.7675(2) 0.2273(2) 0.0237(7) Uani 1 1 d . . . C1 C 0.5606(3) 0.8050(3) 0.0960(2) 0.0218(8) Uani 1 1 d . . . C2 C 0.5932(2) 0.9059(3) 0.1338(2) 0.0198(8) Uani 1 1 d . . . C3 C 0.6071(3) 0.9680(3) 0.0680(2) 0.0245(8) Uani 1 1 d . . . H3 H 0.6305 1.0410 0.0740 0.029 Uiso 1 1 calc R . . C4 C 0.5815(2) 0.9073(3) -0.0083(2) 0.0257(9) Uani 1 1 d . . . H4 H 0.5837 0.9323 -0.0635 0.031 Uiso 1 1 calc R . . C5 C 0.5525(3) 0.8052(3) 0.0084(2) 0.0248(9) Uani 1 1 d . . . H5 H 0.5290 0.7477 -0.0326 0.030 Uiso 1 1 calc R . . C6 C 0.8464(3) 0.8343(3) 0.1529(2) 0.0218(8) Uani 1 1 d . . . C7 C 0.8286(3) 0.8311(3) 0.0612(2) 0.0218(8) Uani 1 1 d . . . C8 C 0.7836(3) 0.7272(3) 0.0556(2) 0.0205(8) Uani 1 1 d . . . C9 C 0.8009(3) 0.7294(3) 0.1475(2) 0.0221(8) Uani 1 1 d . . . C10 C 0.5382(3) 0.7320(3) 0.1536(2) 0.0219(8) Uani 1 1 d . . . C11 C 0.5096(4) 0.5880(3) 0.2173(3) 0.0382(11) Uani 1 1 d . . . H11A H 0.5675 0.5437 0.2438 0.046 Uiso 1 1 calc R . . H11B H 0.4490 0.5467 0.2078 0.046 Uiso 1 1 calc R . . C12 C 0.5097(3) 0.6843(3) 0.2736(3) 0.0308(10) Uani 1 1 d . . . H12 H 0.5597 0.6748 0.3303 0.037 Uiso 1 1 calc R . . C13 C 0.4067(3) 0.7118(4) 0.2820(3) 0.0402(11) Uani 1 1 d . . . H13 H 0.4131 0.7815 0.3084 0.048 Uiso 1 1 calc R . . C14 C 0.3233(3) 0.7187(4) 0.1959(3) 0.0469(12) Uani 1 1 d . . . H14A H 0.3147 0.6514 0.1683 0.070 Uiso 1 1 calc R . . H14B H 0.3409 0.7699 0.1608 0.070 Uiso 1 1 calc R . . H14C H 0.2617 0.7391 0.2044 0.070 Uiso 1 1 calc R . . C15 C 0.3821(5) 0.6352(5) 0.3422(4) 0.0718(18) Uani 1 1 d . . . H15A H 0.3193 0.6543 0.3488 0.108 Uiso 1 1 calc R . . H15B H 0.4342 0.6372 0.3967 0.108 Uiso 1 1 calc R . . H15C H 0.3772 0.5654 0.3191 0.108 Uiso 1 1 calc R . . C16 C 0.8195(3) 1.0495(3) 0.3563(2) 0.0260(9) Uani 1 1 d . . . C17 C 0.9151(3) 1.0969(4) 0.3973(3) 0.0368(11) Uani 1 1 d . . . H17 H 0.9342 1.1694 0.3897 0.044 Uiso 1 1 calc R . . C18 C 0.9750(3) 1.0226(4) 0.4527(3) 0.0394(12) Uani 1 1 d . . . H18 H 1.0445 1.0339 0.4896 0.047 Uiso 1 1 calc R . . C19 C 0.9207(3) 0.9283(5) 0.4468(2) 0.0374(10) Uani 1 1 d . . . H19 H 0.9455 0.8635 0.4787 0.045 Uiso 1 1 calc R . . C20 C 0.8239(3) 0.9443(3) 0.3870(2) 0.0305(11) Uani 1 1 d . . . H20 H 0.7695 0.8925 0.3699 0.037 Uiso 1 1 calc R . . C21 C 0.9190(3) 0.8953(3) 0.2187(2) 0.0240(9) Uani 1 1 d . . . C22 C 0.9598(3) 1.0027(3) 0.2225(2) 0.0255(9) Uani 1 1 d . . . C23 C 1.0504(3) 0.9691(4) 0.2908(2) 0.0271(9) Uani 1 1 d . . . C24 C 1.0116(3) 0.8634(4) 0.2880(2) 0.0271(10) Uani 1 1 d . . . C25 C 0.7337(3) 1.1038(3) 0.2980(2) 0.0258(9) Uani 1 1 d . . . C26 C 0.6562(3) 1.2435(3) 0.2212(3) 0.0335(10) Uani 1 1 d . . . H26A H 0.6650 1.2487 0.1657 0.040 Uiso 1 1 calc R . . H26B H 0.6362 1.3115 0.2365 0.040 Uiso 1 1 calc R . . C27 C 0.5789(3) 1.1586(3) 0.2211(3) 0.0260(9) Uani 1 1 d . . . H27 H 0.5384 1.1416 0.1622 0.031 Uiso 1 1 calc R . . C28 C 0.5092(3) 1.1867(3) 0.2727(3) 0.0266(9) Uani 1 1 d . . . H28 H 0.4687 1.1243 0.2733 0.032 Uiso 1 1 calc R . . C29 C 0.4374(3) 1.2735(4) 0.2278(3) 0.0385(11) Uani 1 1 d . . . H29A H 0.3884 1.2839 0.2558 0.058 Uiso 1 1 calc R . . H29B H 0.4040 1.2539 0.1694 0.058 Uiso 1 1 calc R . . H29C H 0.4742 1.3374 0.2298 0.058 Uiso 1 1 calc R . . C30 C 0.5677(3) 1.2138(4) 0.3652(3) 0.0348(10) Uani 1 1 d . . . H30A H 0.6105 1.2730 0.3669 0.052 Uiso 1 1 calc R . . H30B H 0.6079 1.1546 0.3922 0.052 Uiso 1 1 calc R . . H30C H 0.5216 1.2308 0.3947 0.052 Uiso 1 1 calc R . . C31 C 0.7940(3) 0.6508(3) 0.2110(2) 0.0252(9) Uani 1 1 d . . . C32 C 0.7774(3) 0.6805(4) 0.2853(2) 0.0303(10) Uani 1 1 d . . . H32 H 0.7663 0.7510 0.2941 0.036 Uiso 1 1 calc R . . C33 C 0.7771(3) 0.6077(4) 0.3464(3) 0.0392(11) Uani 1 1 d . . . H33 H 0.7657 0.6289 0.3960 0.047 Uiso 1 1 calc R . . C34 C 0.7938(3) 0.5025(4) 0.3337(3) 0.0412(12) Uani 1 1 d . . . H34 H 0.7931 0.4528 0.3746 0.049 Uiso 1 1 calc R . . C35 C 0.8112(3) 0.4720(3) 0.2605(3) 0.0374(10) Uani 1 1 d . . . H35 H 0.8233 0.4017 0.2522 0.045 Uiso 1 1 calc R . . C36 C 0.8109(3) 0.5449(3) 0.1998(3) 0.0304(9) Uani 1 1 d . . . H36 H 0.8222 0.5232 0.1503 0.037 Uiso 1 1 calc R . . C37 C 0.7502(3) 0.6487(3) -0.0121(2) 0.0214(8) Uani 1 1 d . . . C38 C 0.6809(3) 0.5697(3) -0.0118(3) 0.0263(9) Uani 1 1 d . . . H38 H 0.6547 0.5664 0.0328 0.032 Uiso 1 1 calc R . . C39 C 0.6511(3) 0.4968(3) -0.0767(3) 0.0297(9) Uani 1 1 d . . . H39 H 0.6067 0.4435 -0.0749 0.036 Uiso 1 1 calc R . . C40 C 0.6869(3) 0.5028(3) -0.1443(3) 0.0324(10) Uani 1 1 d . . . H40 H 0.6653 0.4546 -0.1887 0.039 Uiso 1 1 calc R . . C41 C 0.7550(3) 0.5804(3) -0.1464(3) 0.0341(10) Uani 1 1 d . . . H41 H 0.7790 0.5842 -0.1922 0.041 Uiso 1 1 calc R . . C42 C 0.7871(3) 0.6520(3) -0.0803(2) 0.0264(9) Uani 1 1 d . . . H42 H 0.8338 0.7030 -0.0814 0.032 Uiso 1 1 calc R . . C43 C 0.8641(3) 0.8966(3) 0.0036(2) 0.0251(9) Uani 1 1 d . . . C44 C 0.8033(3) 0.9204(4) -0.0796(2) 0.0379(10) Uani 1 1 d . . . H44 H 0.7384 0.8934 -0.1000 0.045 Uiso 1 1 calc R . . C45 C 0.8371(5) 0.9825(4) -0.1316(3) 0.0532(14) Uani 1 1 d . . . H45 H 0.7960 0.9960 -0.1872 0.064 Uiso 1 1 calc R . . C46 C 0.9316(6) 1.0247(4) -0.1018(4) 0.070(2) Uani 1 1 d . . . H46 H 0.9533 1.0691 -0.1367 0.084 Uiso 1 1 calc R . . C47 C 0.9944(5) 1.0025(5) -0.0212(4) 0.074(2) Uani 1 1 d . . . H47 H 1.0587 1.0310 -0.0015 0.088 Uiso 1 1 calc R . . C48 C 0.9607(3) 0.9361(4) 0.0317(3) 0.0454(13) Uani 1 1 d . . . H48 H 1.0037 0.9189 0.0858 0.055 Uiso 1 1 calc R . . C49 C 0.9280(3) 1.0995(3) 0.1729(2) 0.0266(9) Uani 1 1 d . . . C50 C 0.8317(3) 1.1073(3) 0.1138(3) 0.0329(10) Uani 1 1 d . . . H50 H 0.7872 1.0516 0.1078 0.039 Uiso 1 1 calc R . . C51 C 0.8007(4) 1.1947(4) 0.0644(3) 0.0395(11) Uani 1 1 d . . . H51 H 0.7360 1.1977 0.0253 0.047 Uiso 1 1 calc R . . C52 C 0.8653(4) 1.2785(4) 0.0725(3) 0.0453(12) Uani 1 1 d . . . H52 H 0.8444 1.3387 0.0397 0.054 Uiso 1 1 calc R . . C53 C 0.9606(4) 1.2716(4) 0.1297(4) 0.0555(14) Uani 1 1 d . . . H53 H 1.0047 1.3275 0.1349 0.067 Uiso 1 1 calc R . . C54 C 0.9929(4) 1.1833(4) 0.1799(3) 0.0457(12) Uani 1 1 d . . . H54 H 1.0581 1.1803 0.2183 0.055 Uiso 1 1 calc R . . C55 C 1.1522(3) 1.0129(4) 0.3353(2) 0.0327(10) Uani 1 1 d . . . C56 C 1.1673(3) 1.1086(4) 0.3769(3) 0.0462(13) Uani 1 1 d . . . H56 H 1.1125 1.1489 0.3774 0.055 Uiso 1 1 calc R . . C57 C 1.2651(4) 1.1450(5) 0.4186(3) 0.0592(16) Uani 1 1 d . . . H57 H 1.2756 1.2082 0.4483 0.071 Uiso 1 1 calc R . . C58 C 1.3452(4) 1.0861(5) 0.4148(3) 0.0577(16) Uani 1 1 d . . . H58 H 1.4102 1.1104 0.4417 0.069 Uiso 1 1 calc R . . C59 C 1.3311(3) 0.9917(5) 0.3720(3) 0.0467(13) Uani 1 1 d . . . H59 H 1.3859 0.9529 0.3693 0.056 Uiso 1 1 calc R . . C60 C 1.2351(3) 0.9555(4) 0.3333(3) 0.0371(11) Uani 1 1 d . . . H60 H 1.2254 0.8911 0.3051 0.045 Uiso 1 1 calc R . . C61 C 1.0568(3) 0.7654(4) 0.3289(2) 0.0299(10) Uani 1 1 d . . . C62 C 1.1258(3) 0.7685(4) 0.4132(3) 0.0414(12) Uani 1 1 d . . . H62 H 1.1402 0.8314 0.4433 0.050 Uiso 1 1 calc R . . C63 C 1.1712(3) 0.6759(5) 0.4495(3) 0.0500(15) Uani 1 1 d . . . H63 H 1.2172 0.6772 0.5046 0.060 Uiso 1 1 calc R . . C64 C 1.1507(4) 0.5829(5) 0.4072(3) 0.0500(14) Uani 1 1 d . . . H64 H 1.1816 0.5215 0.4335 0.060 Uiso 1 1 calc R . . C65 C 1.0839(3) 0.5799(4) 0.3251(3) 0.0445(12) Uani 1 1 d . . . H65 H 1.0693 0.5164 0.2958 0.053 Uiso 1 1 calc R . . C66 C 1.0389(3) 0.6711(4) 0.2866(3) 0.0353(10) Uani 1 1 d . . . H66 H 0.9953 0.6688 0.2307 0.042 Uiso 1 1 calc R . . C67 C 0.6080(3) 0.8800(3) 0.4295(2) 0.0231(8) Uani 1 1 d . . . C68 C 0.5869(4) 0.9031(4) 0.5124(3) 0.0449(12) Uani 1 1 d . . . H68A H 0.5982 0.9764 0.5260 0.067 Uiso 1 1 calc R . . H68B H 0.6309 0.8617 0.5577 0.067 Uiso 1 1 calc R . . H68C H 0.5184 0.8859 0.5053 0.067 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 Pd1 0.01602(13) 0.02013(13) 0.01952(14) -0.00185(13) 0.00751(10) -0.00252(12) Co1 0.0150(2) 0.0255(3) 0.0169(3) -0.0010(2) 0.0052(2) 0.0009(2) Co2 0.0147(2) 0.0464(3) 0.0193(3) -0.0089(2) 0.0060(2) -0.0037(2) O2 0.0317(16) 0.0288(16) 0.0416(19) -0.0109(14) 0.0178(14) -0.0099(13) O1 0.0365(16) 0.0243(15) 0.0361(16) -0.0044(13) 0.0123(13) -0.0049(13) O3 0.0260(13) 0.0294(18) 0.0244(14) -0.0004(12) 0.0114(11) -0.0032(12) O4 0.0420(18) 0.0411(19) 0.0331(17) 0.0082(13) 0.0154(14) 0.0037(15) N2 0.0210(17) 0.0240(17) 0.0216(17) -0.0023(13) 0.0103(14) -0.0055(14) N1 0.0245(18) 0.0189(17) 0.0284(18) -0.0013(14) 0.0095(15) -0.0072(14) C1 0.0099(17) 0.028(2) 0.026(2) 0.0003(16) 0.0034(15) 0.0030(15) C2 0.0146(16) 0.022(2) 0.0222(18) -0.0029(16) 0.0055(14) 0.0003(16) C3 0.0173(18) 0.029(2) 0.028(2) 0.0026(17) 0.0087(16) 0.0065(16) C4 0.0164(17) 0.036(2) 0.0233(18) 0.0038(18) 0.0044(14) 0.0062(18) C5 0.0094(17) 0.041(2) 0.0201(19) -0.0055(17) -0.0005(15) 0.0018(16) C6 0.0144(17) 0.031(2) 0.0189(19) -0.0026(17) 0.0046(15) 0.0009(16) C7 0.0145(18) 0.029(2) 0.0208(19) -0.0059(17) 0.0047(15) 0.0039(16) C8 0.0107(17) 0.030(2) 0.021(2) 0.0017(16) 0.0047(15) 0.0038(15) C9 0.0149(18) 0.028(2) 0.023(2) -0.0009(16) 0.0052(16) 0.0058(15) C10 0.0162(18) 0.021(2) 0.027(2) -0.0087(16) 0.0045(16) -0.0025(15) C11 0.047(3) 0.027(2) 0.041(3) 0.0033(19) 0.016(2) -0.005(2) C12 0.042(3) 0.024(2) 0.025(2) 0.0009(17) 0.0094(19) -0.0125(19) C13 0.042(3) 0.044(3) 0.044(3) -0.003(2) 0.028(2) -0.015(2) C14 0.039(3) 0.045(3) 0.061(3) -0.007(2) 0.022(3) -0.019(2) C15 0.079(4) 0.086(4) 0.060(4) 0.004(3) 0.035(3) -0.043(4) C16 0.0134(18) 0.039(2) 0.029(2) -0.0101(18) 0.0112(16) -0.0021(17) C17 0.027(2) 0.054(3) 0.034(2) -0.023(2) 0.017(2) -0.009(2) C18 0.023(2) 0.076(4) 0.019(2) -0.017(2) 0.0057(18) 0.002(2) C19 0.027(2) 0.067(3) 0.0218(19) 0.003(2) 0.0130(16) 0.009(3) C20 0.0212(19) 0.054(3) 0.0198(19) 0.0005(18) 0.0111(16) 0.0049(18) C21 0.0172(18) 0.039(3) 0.0162(18) -0.0004(16) 0.0066(14) 0.0031(16) C22 0.0155(19) 0.042(2) 0.022(2) -0.0129(18) 0.0106(16) -0.0050(17) C23 0.0142(18) 0.050(3) 0.0193(19) -0.0098(18) 0.0084(16) -0.0013(18) C24 0.0166(19) 0.049(3) 0.0167(19) -0.0053(18) 0.0074(16) -0.0011(18) C25 0.028(2) 0.031(2) 0.023(2) -0.0123(17) 0.0151(18) -0.0076(17) C26 0.040(3) 0.024(2) 0.041(3) -0.0035(19) 0.020(2) -0.0034(19) C27 0.031(2) 0.022(2) 0.027(2) 0.0001(17) 0.0110(18) 0.0002(17) C28 0.024(2) 0.022(2) 0.036(2) -0.0010(17) 0.0111(18) 0.0017(17) C29 0.036(3) 0.034(3) 0.045(3) -0.004(2) 0.012(2) 0.003(2) C30 0.029(2) 0.044(3) 0.035(2) -0.013(2) 0.0139(19) -0.003(2) C31 0.0121(18) 0.033(2) 0.027(2) 0.0055(17) 0.0015(16) 0.0041(16) C32 0.030(2) 0.034(2) 0.023(2) 0.0063(19) 0.0035(18) 0.0026(19) C33 0.036(3) 0.056(3) 0.026(2) 0.005(2) 0.011(2) 0.004(2) C34 0.032(2) 0.046(3) 0.040(3) 0.024(2) 0.005(2) -0.001(2) C35 0.028(2) 0.030(2) 0.048(3) 0.008(2) 0.004(2) 0.0017(19) C36 0.023(2) 0.038(2) 0.029(2) 0.0023(19) 0.0075(17) 0.0046(18) C37 0.0148(18) 0.029(2) 0.0190(19) 0.0017(16) 0.0034(15) 0.0071(15) C38 0.0145(18) 0.036(2) 0.030(2) 0.0001(18) 0.0100(16) 0.0011(16) C39 0.021(2) 0.025(2) 0.038(2) -0.0070(18) 0.0036(18) -0.0031(16) C40 0.037(2) 0.028(2) 0.029(2) -0.0076(18) 0.0072(19) 0.0016(19) C41 0.043(3) 0.032(2) 0.030(2) -0.0115(18) 0.016(2) 0.001(2) C42 0.025(2) 0.025(2) 0.032(2) -0.0030(17) 0.0126(18) 0.0003(17) C43 0.030(2) 0.022(2) 0.029(2) -0.0074(15) 0.0167(17) -0.0051(16) C44 0.043(2) 0.037(2) 0.040(2) 0.005(3) 0.021(2) 0.012(3) C45 0.083(4) 0.040(3) 0.056(3) 0.020(2) 0.048(3) 0.022(3) C46 0.128(6) 0.036(3) 0.082(5) -0.007(3) 0.084(5) -0.016(3) C47 0.080(4) 0.084(4) 0.084(5) -0.056(4) 0.063(4) -0.061(4) C48 0.040(2) 0.065(4) 0.041(2) -0.027(3) 0.027(2) -0.024(3) C49 0.027(2) 0.033(2) 0.025(2) -0.0077(17) 0.0168(18) -0.0059(18) C50 0.028(2) 0.035(2) 0.037(3) -0.003(2) 0.013(2) -0.0082(19) C51 0.035(3) 0.043(3) 0.040(3) 0.001(2) 0.011(2) 0.001(2) C52 0.045(3) 0.036(3) 0.058(3) 0.007(2) 0.021(3) 0.005(2) C53 0.045(3) 0.041(3) 0.079(4) 0.004(3) 0.019(3) -0.013(2) C54 0.032(3) 0.050(3) 0.051(3) -0.007(2) 0.009(2) -0.011(2) C55 0.016(2) 0.060(3) 0.020(2) -0.008(2) 0.0037(16) -0.0107(19) C56 0.030(2) 0.072(4) 0.039(3) -0.015(3) 0.015(2) -0.018(2) C57 0.053(3) 0.087(4) 0.040(3) -0.023(3) 0.019(3) -0.037(3) C58 0.022(2) 0.110(5) 0.038(3) 0.004(3) 0.005(2) -0.021(3) C59 0.025(2) 0.075(4) 0.038(3) 0.006(3) 0.007(2) -0.007(2) C60 0.022(2) 0.061(3) 0.028(2) 0.002(2) 0.0073(17) -0.0025(19) C61 0.0118(18) 0.056(3) 0.023(2) 0.008(2) 0.0073(16) -0.0006(18) C62 0.027(2) 0.075(4) 0.024(2) 0.008(2) 0.0104(19) -0.005(2) C63 0.021(2) 0.100(5) 0.029(3) 0.031(3) 0.008(2) -0.001(3) C64 0.030(3) 0.071(4) 0.053(3) 0.037(3) 0.019(2) 0.008(2) C65 0.028(2) 0.056(3) 0.055(3) 0.020(2) 0.022(2) 0.009(2) C66 0.025(2) 0.051(3) 0.032(2) 0.009(2) 0.0119(19) 0.003(2) C67 0.0164(18) 0.029(2) 0.026(2) -0.0042(17) 0.0095(16) -0.0041(16) C68 0.060(3) 0.050(3) 0.027(2) 0.004(2) 0.017(2) 0.007(3) _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 Pd1 C2 1.977(3) . ? Pd1 N2 2.017(3) . ? Pd1 N1 2.054(3) . ? Pd1 O3 2.098(2) . ? Co1 C8 1.983(4) . ? Co1 C9 1.991(4) . ? Co1 C7 1.997(3) . ? Co1 C6 2.013(4) . ? Co1 C1 2.052(4) . ? Co1 C5 2.071(3) . ? Co1 C4 2.072(4) . ? Co1 C3 2.093(4) . ? Co1 C2 2.117(3) . ? Co2 C23 1.970(4) . ? Co2 C22 1.979(4) . ? Co2 C24 2.000(4) . ? Co2 C21 2.005(4) . ? Co2 C17 2.050(4) . ? Co2 C18 2.060(4) . ? Co2 C16 2.066(4) . ? Co2 C19 2.079(4) . ? Co2 C20 2.080(4) . ? O2 C25 1.347(5) . ? O2 C26 1.455(5) . ? O1 C10 1.322(5) . ? O1 C11 1.469(5) . ? O3 C67 1.233(4) . ? O4 C67 1.249(5) . ? N2 C25 1.293(5) . ? N2 C27 1.481(5) . ? N1 C10 1.288(5) . ? N1 C12 1.468(5) . ? C1 C5 1.422(5) . ? C1 C2 1.436(5) . ? C1 C10 1.440(5) . ? C2 C3 1.412(5) . ? C3 C4 1.424(5) . ? C3 H3 0.9800 . ? C4 C5 1.416(6) . ? C4 H4 0.9800 . ? C5 H5 0.9800 . ? C6 C21 1.451(5) . ? C6 C7 1.460(5) . ? C6 C9 1.471(5) . ? C7 C8 1.457(5) . ? C7 C43 1.475(5) . ? C8 C37 1.459(5) . ? C8 C9 1.464(5) . ? C9 C31 1.479(5) . ? C11 C12 1.540(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.544(6) . ? C12 H12 0.9800 . ? C13 C15 1.516(7) . ? C13 C14 1.525(7) . ? C13 H13 0.9800 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C20 1.425(6) . ? C16 C17 1.428(5) . ? C16 C25 1.451(6) . ? C17 C18 1.393(7) . ? C17 H17 0.9800 . ? C18 C19 1.409(7) . ? C18 H18 0.9800 . ? C19 C20 1.413(5) . ? C19 H19 0.9800 . ? C20 H20 0.9800 . ? C21 C22 1.476(6) . ? C21 C24 1.483(5) . ? C22 C23 1.464(5) . ? C22 C49 1.467(6) . ? C23 C24 1.447(6) . ? C23 C55 1.488(5) . ? C24 C61 1.462(6) . ? C26 C27 1.535(5) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.544(5) . ? C27 H27 0.9800 . ? C28 C29 1.518(6) . ? C28 C30 1.523(6) . ? C28 H28 0.9800 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.382(6) . ? C31 C36 1.391(6) . ? C32 C33 1.375(6) . ? C32 H32 0.9300 . ? C33 C34 1.387(7) . ? C33 H33 0.9300 . ? C34 C35 1.372(6) . ? C34 H34 0.9300 . ? C35 C36 1.368(6) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C42 1.395(5) . ? C37 C38 1.403(5) . ? C38 C39 1.379(6) . ? C38 H38 0.9300 . ? C39 C40 1.375(6) . ? C39 H39 0.9300 . ? C40 C41 1.385(6) . ? C40 H40 0.9300 . ? C41 C42 1.382(5) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C48 1.381(6) . ? C43 C44 1.397(5) . ? C44 C45 1.367(6) . ? C44 H44 0.9300 . ? C45 C46 1.369(8) . ? C45 H45 0.9300 . ? C46 C47 1.368(9) . ? C46 H46 0.9300 . ? C47 C48 1.409(8) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C54 1.386(6) . ? C49 C50 1.392(6) . ? C50 C51 1.364(6) . ? C50 H50 0.9300 . ? C51 C52 1.380(7) . ? C51 H51 0.9300 . ? C52 C53 1.369(7) . ? C52 H52 0.9300 . ? C53 C54 1.383(7) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C56 1.381(7) . ? C55 C60 1.389(6) . ? C56 C57 1.401(6) . ? C56 H56 0.9300 . ? C57 C58 1.375(8) . ? C57 H57 0.9300 . ? C58 C59 1.376(8) . ? C58 H58 0.9300 . ? C59 C60 1.372(6) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C66 1.370(6) . ? C61 C62 1.417(6) . ? C62 C63 1.382(7) . ? C62 H62 0.9300 . ? C63 C64 1.357(8) . ? C63 H63 0.9300 . ? C64 C65 1.378(7) . ? C64 H64 0.9300 . ? C65 C66 1.375(6) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? C67 C68 1.529(5) . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pd1 N2 91.47(14) . . ? C2 Pd1 N1 80.33(15) . . ? N2 Pd1 N1 171.55(13) . . ? C2 Pd1 O3 172.58(12) . . ? N2 Pd1 O3 89.63(11) . . ? N1 Pd1 O3 98.77(11) . . ? C8 Co1 C9 43.24(15) . . ? C8 Co1 C7 42.94(15) . . ? C9 Co1 C7 62.27(16) . . ? C8 Co1 C6 62.59(15) . . ? C9 Co1 C6 43.09(16) . . ? C7 Co1 C6 42.70(14) . . ? C8 Co1 C1 124.13(15) . . ? C9 Co1 C1 111.95(15) . . ? C7 Co1 C1 166.56(15) . . ? C6 Co1 C1 141.88(15) . . ? C8 Co1 C5 106.33(15) . . ? C9 Co1 C5 126.85(16) . . ? C7 Co1 C5 131.73(15) . . ? C6 Co1 C5 168.44(16) . . ? C1 Co1 C5 40.34(15) . . ? C8 Co1 C4 121.30(15) . . ? C9 Co1 C4 161.90(16) . . ? C7 Co1 C4 114.81(15) . . ? C6 Co1 C4 147.43(16) . . ? C1 Co1 C4 66.52(15) . . ? C5 Co1 C4 39.96(16) . . ? C8 Co1 C3 157.17(15) . . ? C9 Co1 C3 157.62(15) . . ? C7 Co1 C3 123.96(16) . . ? C6 Co1 C3 123.91(16) . . ? C1 Co1 C3 66.37(15) . . ? C5 Co1 C3 67.55(16) . . ? C4 Co1 C3 39.99(15) . . ? C8 Co1 C2 161.16(16) . . ? C9 Co1 C2 124.62(15) . . ? C7 Co1 C2 153.18(15) . . ? C6 Co1 C2 121.06(14) . . ? C1 Co1 C2 40.26(15) . . ? C5 Co1 C2 68.21(14) . . ? C4 Co1 C2 66.88(14) . . ? C3 Co1 C2 39.19(15) . . ? C23 Co2 C22 43.53(15) . . ? C23 Co2 C24 42.75(17) . . ? C22 Co2 C24 63.04(17) . . ? C23 Co2 C21 62.78(15) . . ? C22 Co2 C21 43.49(16) . . ? C24 Co2 C21 43.46(15) . . ? C23 Co2 C17 116.16(17) . . ? C22 Co2 C17 114.36(19) . . ? C24 Co2 C17 154.42(16) . . ? C21 Co2 C17 152.01(18) . . ? C23 Co2 C18 108.55(17) . . ? C22 Co2 C18 137.49(19) . . ? C24 Co2 C18 123.34(17) . . ? C21 Co2 C18 166.78(17) . . ? C17 Co2 C18 39.62(19) . . ? C23 Co2 C16 149.58(18) . . ? C22 Co2 C16 118.59(17) . . ? C24 Co2 C16 164.80(16) . . ? C21 Co2 C16 125.84(15) . . ? C17 Co2 C16 40.61(15) . . ? C18 Co2 C16 66.89(16) . . ? C23 Co2 C19 129.84(16) . . ? C22 Co2 C19 173.38(15) . . ? C24 Co2 C19 112.47(19) . . ? C21 Co2 C19 137.0(2) . . ? C17 Co2 C19 67.3(2) . . ? C18 Co2 C19 39.8(2) . . ? C16 Co2 C19 67.12(18) . . ? C23 Co2 C20 168.14(17) . . ? C22 Co2 C20 146.84(15) . . ? C24 Co2 C20 129.64(17) . . ? C21 Co2 C20 119.54(16) . . ? C17 Co2 C20 67.82(17) . . ? C18 Co2 C20 66.77(17) . . ? C16 Co2 C20 40.22(16) . . ? C19 Co2 C20 39.71(14) . . ? C25 O2 C26 106.7(3) . . ? C10 O1 C11 105.2(3) . . ? C67 O3 Pd1 120.7(2) . . ? C25 N2 C27 108.0(3) . . ? C25 N2 Pd1 130.0(3) . . ? C27 N2 Pd1 122.0(2) . . ? C10 N1 C12 108.7(3) . . ? C10 N1 Pd1 115.2(3) . . ? C12 N1 Pd1 136.1(3) . . ? C5 C1 C2 110.5(3) . . ? C5 C1 C10 136.1(4) . . ? C2 C1 C10 113.3(3) . . ? C5 C1 Co1 70.5(2) . . ? C2 C1 Co1 72.3(2) . . ? C10 C1 Co1 126.9(3) . . ? C3 C2 C1 105.6(3) . . ? C3 C2 Pd1 140.0(3) . . ? C1 C2 Pd1 114.0(3) . . ? C3 C2 Co1 69.5(2) . . ? C1 C2 Co1 67.4(2) . . ? Pd1 C2 Co1 131.47(18) . . ? C2 C3 C4 109.0(4) . . ? C2 C3 Co1 71.4(2) . . ? C4 C3 Co1 69.2(2) . . ? C2 C3 H3 125.5 . . ? C4 C3 H3 125.5 . . ? Co1 C3 H3 125.5 . . ? C5 C4 C3 109.2(3) . . ? C5 C4 Co1 70.0(2) . . ? C3 C4 Co1 70.8(2) . . ? C5 C4 H4 125.4 . . ? C3 C4 H4 125.4 . . ? Co1 C4 H4 125.4 . . ? C4 C5 C1 105.7(3) . . ? C4 C5 Co1 70.1(2) . . ? C1 C5 Co1 69.1(2) . . ? C4 C5 H5 127.1 . . ? C1 C5 H5 127.1 . . ? Co1 C5 H5 127.1 . . ? C21 C6 C7 129.5(3) . . ? C21 C6 C9 135.8(3) . . ? C7 C6 C9 89.4(3) . . ? C21 C6 Co1 139.6(3) . . ? C7 C6 Co1 68.07(19) . . ? C9 C6 Co1 67.64(19) . . ? C8 C7 C6 90.7(3) . . ? C8 C7 C43 134.8(3) . . ? C6 C7 C43 133.1(3) . . ? C8 C7 Co1 68.02(19) . . ? C6 C7 Co1 69.2(2) . . ? C43 C7 Co1 130.2(3) . . ? C7 C8 C37 133.9(3) . . ? C7 C8 C9 89.8(3) . . ? C37 C8 C9 135.7(3) . . ? C7 C8 Co1 69.0(2) . . ? C37 C8 Co1 126.5(2) . . ? C9 C8 Co1 68.6(2) . . ? C8 C9 C6 90.0(3) . . ? C8 C9 C31 134.6(4) . . ? C6 C9 C31 134.4(3) . . ? C8 C9 Co1 68.1(2) . . ? C6 C9 Co1 69.3(2) . . ? C31 C9 Co1 128.3(3) . . ? N1 C10 O1 117.6(4) . . ? N1 C10 C1 117.0(3) . . ? O1 C10 C1 125.4(3) . . ? O1 C11 C12 104.7(3) . . ? O1 C11 H11A 110.8 . . ? C12 C11 H11A 110.8 . . ? O1 C11 H11B 110.8 . . ? C12 C11 H11B 110.8 . . ? H11A C11 H11B 108.9 . . ? N1 C12 C11 101.2(3) . . ? N1 C12 C13 110.5(3) . . ? C11 C12 C13 115.0(4) . . ? N1 C12 H12 109.9 . . ? C11 C12 H12 109.9 . . ? C13 C12 H12 109.9 . . ? C15 C13 C14 112.4(4) . . ? C15 C13 C12 109.9(4) . . ? C14 C13 C12 112.7(4) . . ? C15 C13 H13 107.2 . . ? C14 C13 H13 107.2 . . ? C12 C13 H13 107.2 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C20 C16 C17 107.7(4) . . ? C20 C16 C25 127.9(3) . . ? C17 C16 C25 124.4(4) . . ? C20 C16 Co2 70.4(2) . . ? C17 C16 Co2 69.1(2) . . ? C25 C16 Co2 128.6(3) . . ? C18 C17 C16 107.4(4) . . ? C18 C17 Co2 70.6(3) . . ? C16 C17 Co2 70.3(2) . . ? C18 C17 H17 126.3 . . ? C16 C17 H17 126.3 . . ? Co2 C17 H17 126.3 . . ? C17 C18 C19 109.5(4) . . ? C17 C18 Co2 69.8(2) . . ? C19 C18 Co2 70.9(2) . . ? C17 C18 H18 125.2 . . ? C19 C18 H18 125.2 . . ? Co2 C18 H18 125.2 . . ? C18 C19 C20 107.7(4) . . ? C18 C19 Co2 69.3(2) . . ? C20 C19 Co2 70.2(2) . . ? C18 C19 H19 126.2 . . ? C20 C19 H19 126.2 . . ? Co2 C19 H19 126.2 . . ? C19 C20 C16 107.7(4) . . ? C19 C20 Co2 70.1(2) . . ? C16 C20 Co2 69.4(2) . . ? C19 C20 H20 126.1 . . ? C16 C20 H20 126.1 . . ? Co2 C20 H20 126.1 . . ? C6 C21 C22 134.1(4) . . ? C6 C21 C24 131.2(4) . . ? C22 C21 C24 89.3(3) . . ? C6 C21 Co2 139.9(3) . . ? C22 C21 Co2 67.3(2) . . ? C24 C21 Co2 68.1(2) . . ? C23 C22 C49 134.9(4) . . ? C23 C22 C21 89.5(3) . . ? C49 C22 C21 135.3(3) . . ? C23 C22 Co2 67.9(2) . . ? C49 C22 Co2 124.9(3) . . ? C21 C22 Co2 69.2(2) . . ? C24 C23 C22 91.2(3) . . ? C24 C23 C55 131.1(4) . . ? C22 C23 C55 136.6(4) . . ? C24 C23 Co2 69.8(2) . . ? C22 C23 Co2 68.6(2) . . ? C55 C23 Co2 128.5(3) . . ? C23 C24 C61 132.4(3) . . ? C23 C24 C21 89.9(3) . . ? C61 C24 C21 136.9(4) . . ? C23 C24 Co2 67.5(2) . . ? C61 C24 Co2 128.3(3) . . ? C21 C24 Co2 68.4(2) . . ? N2 C25 O2 115.6(4) . . ? N2 C25 C16 128.7(4) . . ? O2 C25 C16 115.6(3) . . ? O2 C26 C27 103.3(3) . . ? O2 C26 H26A 111.1 . . ? C27 C26 H26A 111.1 . . ? O2 C26 H26B 111.1 . . ? C27 C26 H26B 111.1 . . ? H26A C26 H26B 109.1 . . ? N2 C27 C26 101.9(3) . . ? N2 C27 C28 110.8(3) . . ? C26 C27 C28 114.8(3) . . ? N2 C27 H27 109.7 . . ? C26 C27 H27 109.7 . . ? C28 C27 H27 109.7 . . ? C29 C28 C30 112.5(4) . . ? C29 C28 C27 109.8(3) . . ? C30 C28 C27 112.3(3) . . ? C29 C28 H28 107.3 . . ? C30 C28 H28 107.3 . . ? C27 C28 H28 107.3 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C36 118.1(4) . . ? C32 C31 C9 121.4(4) . . ? C36 C31 C9 120.4(4) . . ? C33 C32 C31 121.1(4) . . ? C33 C32 H32 119.4 . . ? C31 C32 H32 119.4 . . ? C32 C33 C34 119.8(4) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 119.7(4) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C36 C35 C34 120.2(4) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C31 121.2(4) . . ? C35 C36 H36 119.4 . . ? C31 C36 H36 119.4 . . ? C42 C37 C38 118.1(3) . . ? C42 C37 C8 119.5(3) . . ? C38 C37 C8 122.4(3) . . ? C39 C38 C37 120.8(4) . . ? C39 C38 H38 119.6 . . ? C37 C38 H38 119.6 . . ? C40 C39 C38 120.0(4) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 120.4(4) . . ? C39 C40 H40 119.8 . . ? C41 C40 H40 119.8 . . ? C42 C41 C40 119.8(4) . . ? C42 C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C41 C42 C37 120.9(4) . . ? C41 C42 H42 119.6 . . ? C37 C42 H42 119.6 . . ? C48 C43 C44 118.0(4) . . ? C48 C43 C7 119.7(4) . . ? C44 C43 C7 122.3(4) . . ? C45 C44 C43 121.4(5) . . ? C45 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? C44 C45 C46 120.0(5) . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C47 C46 C45 120.7(5) . . ? C47 C46 H46 119.6 . . ? C45 C46 H46 119.6 . . ? C46 C47 C48 119.4(5) . . ? C46 C47 H47 120.3 . . ? C48 C47 H47 120.3 . . ? C43 C48 C47 120.4(5) . . ? C43 C48 H48 119.8 . . ? C47 C48 H48 119.8 . . ? C54 C49 C50 117.9(4) . . ? C54 C49 C22 121.9(4) . . ? C50 C49 C22 120.2(4) . . ? C51 C50 C49 121.8(4) . . ? C51 C50 H50 119.1 . . ? C49 C50 H50 119.1 . . ? C50 C51 C52 120.1(4) . . ? C50 C51 H51 120.0 . . ? C52 C51 H51 120.0 . . ? C53 C52 C51 118.9(5) . . ? C53 C52 H52 120.5 . . ? C51 C52 H52 120.5 . . ? C52 C53 C54 121.5(5) . . ? C52 C53 H53 119.2 . . ? C54 C53 H53 119.2 . . ? C53 C54 C49 119.8(5) . . ? C53 C54 H54 120.1 . . ? C49 C54 H54 120.1 . . ? C56 C55 C60 118.9(4) . . ? C56 C55 C23 122.9(4) . . ? C60 C55 C23 118.2(4) . . ? C55 C56 C57 120.2(5) . . ? C55 C56 H56 119.9 . . ? C57 C56 H56 119.9 . . ? C58 C57 C56 119.1(5) . . ? C58 C57 H57 120.4 . . ? C56 C57 H57 120.4 . . ? C57 C58 C59 121.2(5) . . ? C57 C58 H58 119.4 . . ? C59 C58 H58 119.4 . . ? C60 C59 C58 119.2(5) . . ? C60 C59 H59 120.4 . . ? C58 C59 H59 120.4 . . ? C59 C60 C55 121.3(5) . . ? C59 C60 H60 119.3 . . ? C55 C60 H60 119.3 . . ? C66 C61 C62 118.7(4) . . ? C66 C61 C24 122.0(4) . . ? C62 C61 C24 119.1(4) . . ? C63 C62 C61 118.4(5) . . ? C63 C62 H62 120.8 . . ? C61 C62 H62 120.8 . . ? C64 C63 C62 121.9(4) . . ? C64 C63 H63 119.0 . . ? C62 C63 H63 119.0 . . ? C63 C64 C65 119.7(5) . . ? C63 C64 H64 120.1 . . ? C65 C64 H64 120.1 . . ? C66 C65 C64 119.7(5) . . ? C66 C65 H65 120.1 . . ? C64 C65 H65 120.1 . . ? C61 C66 C65 121.5(4) . . ? C61 C66 H66 119.2 . . ? C65 C66 H66 119.2 . . ? O3 C67 O4 127.0(4) . . ? O3 C67 C68 115.8(4) . . ? O4 C67 C68 117.3(4) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? 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 N2 Pd1 O3 C67 -122.6(3) . . . . ? N1 Pd1 O3 C67 56.4(3) . . . . ? C2 Pd1 N2 C25 -102.4(3) . . . . ? O3 Pd1 N2 C25 84.9(3) . . . . ? C2 Pd1 N2 C27 79.0(3) . . . . ? O3 Pd1 N2 C27 -93.7(3) . . . . ? C2 Pd1 N1 C10 1.8(3) . . . . ? O3 Pd1 N1 C10 174.3(3) . . . . ? C2 Pd1 N1 C12 -178.1(4) . . . . ? O3 Pd1 N1 C12 -5.6(4) . . . . ? C8 Co1 C1 C5 -74.1(3) . . . . ? C9 Co1 C1 C5 -121.6(2) . . . . ? C7 Co1 C1 C5 -59.8(7) . . . . ? C6 Co1 C1 C5 -162.0(3) . . . . ? C4 Co1 C1 C5 38.8(2) . . . . ? C3 Co1 C1 C5 82.6(2) . . . . ? C2 Co1 C1 C5 120.2(3) . . . . ? C8 Co1 C1 C2 165.7(2) . . . . ? C9 Co1 C1 C2 118.2(2) . . . . ? C7 Co1 C1 C2 180.0(6) . . . . ? C6 Co1 C1 C2 77.8(3) . . . . ? C5 Co1 C1 C2 -120.2(3) . . . . ? C4 Co1 C1 C2 -81.4(2) . . . . ? C3 Co1 C1 C2 -37.6(2) . . . . ? C8 Co1 C1 C10 59.5(4) . . . . ? C9 Co1 C1 C10 12.0(4) . . . . ? C7 Co1 C1 C10 73.8(8) . . . . ? C6 Co1 C1 C10 -28.4(5) . . . . ? C5 Co1 C1 C10 133.6(4) . . . . ? C4 Co1 C1 C10 172.4(4) . . . . ? C3 Co1 C1 C10 -143.8(4) . . . . ? C2 Co1 C1 C10 -106.2(4) . . . . ? C5 C1 C2 C3 -1.2(4) . . . . ? C10 C1 C2 C3 -177.4(3) . . . . ? Co1 C1 C2 C3 59.3(2) . . . . ? C5 C1 C2 Pd1 172.7(2) . . . . ? C10 C1 C2 Pd1 -3.6(4) . . . . ? Co1 C1 C2 Pd1 -126.9(2) . . . . ? C5 C1 C2 Co1 -60.5(2) . . . . ? C10 C1 C2 Co1 123.3(3) . . . . ? N2 Pd1 C2 C3 -10.2(4) . . . . ? N1 Pd1 C2 C3 171.8(4) . . . . ? N2 Pd1 C2 C1 179.1(3) . . . . ? N1 Pd1 C2 C1 1.1(2) . . . . ? N2 Pd1 C2 Co1 98.7(3) . . . . ? N1 Pd1 C2 Co1 -79.3(3) . . . . ? C8 Co1 C2 C3 -157.2(4) . . . . ? C9 Co1 C2 C3 158.6(2) . . . . ? C7 Co1 C2 C3 62.2(4) . . . . ? C6 Co1 C2 C3 107.0(2) . . . . ? C1 Co1 C2 C3 -117.8(3) . . . . ? C5 Co1 C2 C3 -80.8(2) . . . . ? C4 Co1 C2 C3 -37.4(2) . . . . ? C8 Co1 C2 C1 -39.4(5) . . . . ? C9 Co1 C2 C1 -83.5(2) . . . . ? C7 Co1 C2 C1 -180.0(3) . . . . ? C6 Co1 C2 C1 -135.2(2) . . . . ? C5 Co1 C2 C1 37.0(2) . . . . ? C4 Co1 C2 C1 80.4(2) . . . . ? C3 Co1 C2 C1 117.8(3) . . . . ? C8 Co1 C2 Pd1 63.3(6) . . . . ? C9 Co1 C2 Pd1 19.2(3) . . . . ? C7 Co1 C2 Pd1 -77.3(4) . . . . ? C6 Co1 C2 Pd1 -32.5(3) . . . . ? C1 Co1 C2 Pd1 102.7(3) . . . . ? C5 Co1 C2 Pd1 139.8(3) . . . . ? C4 Co1 C2 Pd1 -176.8(3) . . . . ? C3 Co1 C2 Pd1 -139.5(4) . . . . ? C1 C2 C3 C4 1.2(4) . . . . ? Pd1 C2 C3 C4 -170.0(3) . . . . ? Co1 C2 C3 C4 59.2(2) . . . . ? C1 C2 C3 Co1 -58.0(2) . . . . ? Pd1 C2 C3 Co1 130.8(4) . . . . ? C8 Co1 C3 C2 161.2(4) . . . . ? C9 Co1 C3 C2 -51.9(5) . . . . ? C7 Co1 C3 C2 -151.2(2) . . . . ? C6 Co1 C3 C2 -99.2(2) . . . . ? C1 Co1 C3 C2 38.6(2) . . . . ? C5 Co1 C3 C2 82.6(2) . . . . ? C4 Co1 C3 C2 119.7(3) . . . . ? C8 Co1 C3 C4 41.5(5) . . . . ? C9 Co1 C3 C4 -171.6(4) . . . . ? C7 Co1 C3 C4 89.1(3) . . . . ? C6 Co1 C3 C4 141.1(2) . . . . ? C1 Co1 C3 C4 -81.1(2) . . . . ? C5 Co1 C3 C4 -37.1(2) . . . . ? C2 Co1 C3 C4 -119.7(3) . . . . ? C2 C3 C4 C5 -0.9(4) . . . . ? Co1 C3 C4 C5 59.6(2) . . . . ? C2 C3 C4 Co1 -60.5(2) . . . . ? C8 Co1 C4 C5 77.7(3) . . . . ? C9 Co1 C4 C5 49.8(5) . . . . ? C7 Co1 C4 C5 126.2(2) . . . . ? C6 Co1 C4 C5 164.9(3) . . . . ? C1 Co1 C4 C5 -39.2(2) . . . . ? C3 Co1 C4 C5 -119.8(3) . . . . ? C2 Co1 C4 C5 -83.2(2) . . . . ? C8 Co1 C4 C3 -162.5(2) . . . . ? C9 Co1 C4 C3 169.7(4) . . . . ? C7 Co1 C4 C3 -114.0(2) . . . . ? C6 Co1 C4 C3 -75.3(3) . . . . ? C1 Co1 C4 C3 80.7(2) . . . . ? C5 Co1 C4 C3 119.8(3) . . . . ? C2 Co1 C4 C3 36.7(2) . . . . ? C3 C4 C5 C1 0.2(4) . . . . ? Co1 C4 C5 C1 60.3(2) . . . . ? C3 C4 C5 Co1 -60.1(2) . . . . ? C2 C1 C5 C4 0.6(4) . . . . ? C10 C1 C5 C4 175.6(4) . . . . ? Co1 C1 C5 C4 -60.9(2) . . . . ? C2 C1 C5 Co1 61.5(2) . . . . ? C10 C1 C5 Co1 -123.5(4) . . . . ? C8 Co1 C5 C4 -119.6(2) . . . . ? C9 Co1 C5 C4 -162.7(2) . . . . ? C7 Co1 C5 C4 -79.1(3) . . . . ? C6 Co1 C5 C4 -135.5(7) . . . . ? C1 Co1 C5 C4 116.5(3) . . . . ? C3 Co1 C5 C4 37.1(2) . . . . ? C2 Co1 C5 C4 79.5(2) . . . . ? C8 Co1 C5 C1 123.9(2) . . . . ? C9 Co1 C5 C1 80.7(3) . . . . ? C7 Co1 C5 C1 164.4(2) . . . . ? C6 Co1 C5 C1 108.0(7) . . . . ? C4 Co1 C5 C1 -116.5(3) . . . . ? C3 Co1 C5 C1 -79.4(2) . . . . ? C2 Co1 C5 C1 -37.0(2) . . . . ? C8 Co1 C6 C21 174.9(5) . . . . ? C9 Co1 C6 C21 -135.4(5) . . . . ? C7 Co1 C6 C21 125.7(5) . . . . ? C1 Co1 C6 C21 -73.8(5) . . . . ? C5 Co1 C6 C21 -167.8(6) . . . . ? C4 Co1 C6 C21 68.9(5) . . . . ? C3 Co1 C6 C21 20.4(5) . . . . ? C2 Co1 C6 C21 -26.3(5) . . . . ? C8 Co1 C6 C7 49.2(2) . . . . ? C9 Co1 C6 C7 98.9(3) . . . . ? C1 Co1 C6 C7 160.4(2) . . . . ? C5 Co1 C6 C7 66.4(8) . . . . ? C4 Co1 C6 C7 -56.8(4) . . . . ? C3 Co1 C6 C7 -105.3(2) . . . . ? C2 Co1 C6 C7 -152.1(2) . . . . ? C8 Co1 C6 C9 -49.7(2) . . . . ? C7 Co1 C6 C9 -98.9(3) . . . . ? C1 Co1 C6 C9 61.6(3) . . . . ? C5 Co1 C6 C9 -32.4(8) . . . . ? C4 Co1 C6 C9 -155.7(3) . . . . ? C3 Co1 C6 C9 155.8(2) . . . . ? C2 Co1 C6 C9 109.1(2) . . . . ? C21 C6 C7 C8 156.9(4) . . . . ? C9 C6 C7 C8 -0.1(3) . . . . ? Co1 C6 C7 C8 -66.09(19) . . . . ? C21 C6 C7 C43 -10.8(7) . . . . ? C9 C6 C7 C43 -167.8(4) . . . . ? Co1 C6 C7 C43 126.2(4) . . . . ? C21 C6 C7 Co1 -137.0(4) . . . . ? C9 C6 C7 Co1 66.04(19) . . . . ? C9 Co1 C7 C8 50.0(2) . . . . ? C6 Co1 C7 C8 99.7(3) . . . . ? C1 Co1 C7 C8 -17.5(7) . . . . ? C5 Co1 C7 C8 -66.1(3) . . . . ? C4 Co1 C7 C8 -110.1(2) . . . . ? C3 Co1 C7 C8 -155.1(2) . . . . ? C2 Co1 C7 C8 162.5(3) . . . . ? C8 Co1 C7 C6 -99.7(3) . . . . ? C9 Co1 C7 C6 -49.7(2) . . . . ? C1 Co1 C7 C6 -117.2(6) . . . . ? C5 Co1 C7 C6 -165.7(2) . . . . ? C4 Co1 C7 C6 150.2(2) . . . . ? C3 Co1 C7 C6 105.2(2) . . . . ? C2 Co1 C7 C6 62.8(4) . . . . ? C8 Co1 C7 C43 130.9(4) . . . . ? C9 Co1 C7 C43 -179.2(4) . . . . ? C6 Co1 C7 C43 -129.5(4) . . . . ? C1 Co1 C7 C43 113.4(7) . . . . ? C5 Co1 C7 C43 64.8(4) . . . . ? C4 Co1 C7 C43 20.8(4) . . . . ? C3 Co1 C7 C43 -24.3(4) . . . . ? C2 Co1 C7 C43 -66.7(5) . . . . ? C6 C7 C8 C37 -171.7(4) . . . . ? C43 C7 C8 C37 -4.4(7) . . . . ? Co1 C7 C8 C37 121.1(4) . . . . ? C6 C7 C8 C9 0.1(3) . . . . ? C43 C7 C8 C9 167.4(4) . . . . ? Co1 C7 C8 C9 -67.14(19) . . . . ? C6 C7 C8 Co1 67.2(2) . . . . ? C43 C7 C8 Co1 -125.4(4) . . . . ? C9 Co1 C8 C7 -98.4(3) . . . . ? C6 Co1 C8 C7 -48.9(2) . . . . ? C1 Co1 C8 C7 175.2(2) . . . . ? C5 Co1 C8 C7 134.7(2) . . . . ? C4 Co1 C8 C7 93.9(2) . . . . ? C3 Co1 C8 C7 64.0(5) . . . . ? C2 Co1 C8 C7 -155.1(4) . . . . ? C9 Co1 C8 C37 131.8(4) . . . . ? C7 Co1 C8 C37 -129.9(4) . . . . ? C6 Co1 C8 C37 -178.7(4) . . . . ? C1 Co1 C8 C37 45.3(4) . . . . ? C5 Co1 C8 C37 4.8(4) . . . . ? C4 Co1 C8 C37 -36.0(4) . . . . ? C3 Co1 C8 C37 -65.9(6) . . . . ? C2 Co1 C8 C37 75.0(6) . . . . ? C7 Co1 C8 C9 98.4(3) . . . . ? C6 Co1 C8 C9 49.5(2) . . . . ? C1 Co1 C8 C9 -86.5(2) . . . . ? C5 Co1 C8 C9 -126.9(2) . . . . ? C4 Co1 C8 C9 -167.8(2) . . . . ? C3 Co1 C8 C9 162.3(4) . . . . ? C2 Co1 C8 C9 -56.8(5) . . . . ? C7 C8 C9 C6 -0.1(3) . . . . ? C37 C8 C9 C6 171.5(4) . . . . ? Co1 C8 C9 C6 -67.6(2) . . . . ? C7 C8 C9 C31 -169.6(4) . . . . ? C37 C8 C9 C31 1.9(7) . . . . ? Co1 C8 C9 C31 122.9(4) . . . . ? C7 C8 C9 Co1 67.5(2) . . . . ? C37 C8 C9 Co1 -121.0(4) . . . . ? C21 C6 C9 C8 -154.3(4) . . . . ? C7 C6 C9 C8 0.1(3) . . . . ? Co1 C6 C9 C8 66.49(19) . . . . ? C21 C6 C9 C31 15.3(7) . . . . ? C7 C6 C9 C31 169.7(4) . . . . ? Co1 C6 C9 C31 -123.9(4) . . . . ? C21 C6 C9 Co1 139.2(4) . . . . ? C7 C6 C9 Co1 -66.44(19) . . . . ? C7 Co1 C9 C8 -49.6(2) . . . . ? C6 Co1 C9 C8 -98.8(3) . . . . ? C1 Co1 C9 C8 117.0(2) . . . . ? C5 Co1 C9 C8 73.5(3) . . . . ? C4 Co1 C9 C8 35.7(6) . . . . ? C3 Co1 C9 C8 -162.0(4) . . . . ? C2 Co1 C9 C8 160.8(2) . . . . ? C8 Co1 C9 C6 98.8(3) . . . . ? C7 Co1 C9 C6 49.2(2) . . . . ? C1 Co1 C9 C6 -144.2(2) . . . . ? C5 Co1 C9 C6 172.3(2) . . . . ? C4 Co1 C9 C6 134.4(5) . . . . ? C3 Co1 C9 C6 -63.2(5) . . . . ? C2 Co1 C9 C6 -100.4(2) . . . . ? C8 Co1 C9 C31 -130.3(4) . . . . ? C7 Co1 C9 C31 -179.9(4) . . . . ? C6 Co1 C9 C31 130.9(4) . . . . ? C1 Co1 C9 C31 -13.3(4) . . . . ? C5 Co1 C9 C31 -56.8(4) . . . . ? C4 Co1 C9 C31 -94.7(6) . . . . ? C3 Co1 C9 C31 67.7(6) . . . . ? C2 Co1 C9 C31 30.5(4) . . . . ? C12 N1 C10 O1 -4.1(5) . . . . ? Pd1 N1 C10 O1 175.9(2) . . . . ? C12 N1 C10 C1 175.6(3) . . . . ? Pd1 N1 C10 C1 -4.4(4) . . . . ? C11 O1 C10 N1 -6.7(5) . . . . ? C11 O1 C10 C1 173.7(4) . . . . ? C5 C1 C10 N1 -169.7(4) . . . . ? C2 C1 C10 N1 5.2(5) . . . . ? Co1 C1 C10 N1 90.0(4) . . . . ? C5 C1 C10 O1 10.0(7) . . . . ? C2 C1 C10 O1 -175.1(3) . . . . ? Co1 C1 C10 O1 -90.3(4) . . . . ? C10 O1 C11 C12 13.8(4) . . . . ? C10 N1 C12 C11 12.2(4) . . . . ? Pd1 N1 C12 C11 -167.9(3) . . . . ? C10 N1 C12 C13 -110.1(4) . . . . ? Pd1 N1 C12 C13 69.8(5) . . . . ? O1 C11 C12 N1 -15.4(4) . . . . ? O1 C11 C12 C13 103.7(4) . . . . ? N1 C12 C13 C15 -170.5(4) . . . . ? C11 C12 C13 C15 75.7(5) . . . . ? N1 C12 C13 C14 63.3(5) . . . . ? C11 C12 C13 C14 -50.6(5) . . . . ? C23 Co2 C16 C20 -168.3(3) . . . . ? C22 Co2 C16 C20 146.3(2) . . . . ? C24 Co2 C16 C20 54.2(7) . . . . ? C21 Co2 C16 C20 95.0(3) . . . . ? C17 Co2 C16 C20 -118.8(4) . . . . ? C18 Co2 C16 C20 -80.8(3) . . . . ? C19 Co2 C16 C20 -37.4(2) . . . . ? C23 Co2 C16 C17 -49.6(4) . . . . ? C22 Co2 C16 C17 -94.9(3) . . . . ? C24 Co2 C16 C17 173.0(6) . . . . ? C21 Co2 C16 C17 -146.2(3) . . . . ? C18 Co2 C16 C17 37.9(3) . . . . ? C19 Co2 C16 C17 81.3(3) . . . . ? C20 Co2 C16 C17 118.8(4) . . . . ? C23 Co2 C16 C25 68.3(5) . . . . ? C22 Co2 C16 C25 23.0(4) . . . . ? C24 Co2 C16 C25 -69.1(8) . . . . ? C21 Co2 C16 C25 -28.3(4) . . . . ? C17 Co2 C16 C25 117.9(5) . . . . ? C18 Co2 C16 C25 155.8(4) . . . . ? C19 Co2 C16 C25 -160.8(4) . . . . ? C20 Co2 C16 C25 -123.3(5) . . . . ? C20 C16 C17 C18 -1.1(4) . . . . ? C25 C16 C17 C18 175.6(3) . . . . ? Co2 C16 C17 C18 -61.2(3) . . . . ? C20 C16 C17 Co2 60.1(3) . . . . ? C25 C16 C17 Co2 -123.2(4) . . . . ? C23 Co2 C17 C18 -87.8(3) . . . . ? C22 Co2 C17 C18 -136.2(3) . . . . ? C24 Co2 C17 C18 -58.2(5) . . . . ? C21 Co2 C17 C18 -168.5(3) . . . . ? C16 Co2 C17 C18 117.6(4) . . . . ? C19 Co2 C17 C18 36.8(3) . . . . ? C20 Co2 C17 C18 79.9(3) . . . . ? C23 Co2 C17 C16 154.6(2) . . . . ? C22 Co2 C17 C16 106.2(3) . . . . ? C24 Co2 C17 C16 -175.7(4) . . . . ? C21 Co2 C17 C16 73.9(4) . . . . ? C18 Co2 C17 C16 -117.6(4) . . . . ? C19 Co2 C17 C16 -80.8(3) . . . . ? C20 Co2 C17 C16 -37.7(2) . . . . ? C16 C17 C18 C19 1.1(5) . . . . ? Co2 C17 C18 C19 -59.9(3) . . . . ? C16 C17 C18 Co2 61.0(3) . . . . ? C23 Co2 C18 C17 108.9(3) . . . . ? C22 Co2 C18 C17 68.9(3) . . . . ? C24 Co2 C18 C17 154.0(3) . . . . ? C21 Co2 C18 C17 155.9(7) . . . . ? C16 Co2 C18 C17 -38.8(3) . . . . ? C19 Co2 C18 C17 -120.3(4) . . . . ? C20 Co2 C18 C17 -82.8(3) . . . . ? C23 Co2 C18 C19 -130.8(3) . . . . ? C22 Co2 C18 C19 -170.8(3) . . . . ? C24 Co2 C18 C19 -85.7(3) . . . . ? C21 Co2 C18 C19 -83.7(8) . . . . ? C17 Co2 C18 C19 120.3(4) . . . . ? C16 Co2 C18 C19 81.5(3) . . . . ? C20 Co2 C18 C19 37.6(2) . . . . ? C17 C18 C19 C20 -0.7(5) . . . . ? Co2 C18 C19 C20 -60.0(3) . . . . ? C17 C18 C19 Co2 59.3(3) . . . . ? C23 Co2 C19 C18 69.2(4) . . . . ? C24 Co2 C19 C18 115.6(3) . . . . ? C21 Co2 C19 C18 160.5(3) . . . . ? C17 Co2 C19 C18 -36.6(3) . . . . ? C16 Co2 C19 C18 -80.8(3) . . . . ? C20 Co2 C19 C18 -118.7(4) . . . . ? C23 Co2 C19 C20 -172.0(3) . . . . ? C24 Co2 C19 C20 -125.6(3) . . . . ? C21 Co2 C19 C20 -80.7(4) . . . . ? C17 Co2 C19 C20 82.1(3) . . . . ? C18 Co2 C19 C20 118.7(4) . . . . ? C16 Co2 C19 C20 37.9(3) . . . . ? C18 C19 C20 C16 0.0(4) . . . . ? Co2 C19 C20 C16 -59.4(3) . . . . ? C18 C19 C20 Co2 59.4(3) . . . . ? C17 C16 C20 C19 0.7(4) . . . . ? C25 C16 C20 C19 -175.9(4) . . . . ? Co2 C16 C20 C19 59.9(3) . . . . ? C17 C16 C20 Co2 -59.2(3) . . . . ? C25 C16 C20 Co2 124.2(4) . . . . ? C23 Co2 C20 C19 31.3(9) . . . . ? C22 Co2 C20 C19 178.3(4) . . . . ? C24 Co2 C20 C19 77.3(3) . . . . ? C21 Co2 C20 C19 129.4(3) . . . . ? C17 Co2 C20 C19 -80.7(3) . . . . ? C18 Co2 C20 C19 -37.6(3) . . . . ? C16 Co2 C20 C19 -118.8(4) . . . . ? C23 Co2 C20 C16 150.1(8) . . . . ? C22 Co2 C20 C16 -62.9(4) . . . . ? C24 Co2 C20 C16 -164.0(2) . . . . ? C21 Co2 C20 C16 -111.8(2) . . . . ? C17 Co2 C20 C16 38.0(2) . . . . ? C18 Co2 C20 C16 81.1(3) . . . . ? C19 Co2 C20 C16 118.8(4) . . . . ? C7 C6 C21 C22 37.1(7) . . . . ? C9 C6 C21 C22 -177.0(4) . . . . ? Co1 C6 C21 C22 -65.6(6) . . . . ? C7 C6 C21 C24 -108.7(5) . . . . ? C9 C6 C21 C24 37.2(7) . . . . ? Co1 C6 C21 C24 148.6(4) . . . . ? C7 C6 C21 Co2 145.6(4) . . . . ? C9 C6 C21 Co2 -68.6(7) . . . . ? Co1 C6 C21 Co2 42.8(7) . . . . ? C23 Co2 C21 C6 177.6(5) . . . . ? C22 Co2 C21 C6 -132.4(5) . . . . ? C24 Co2 C21 C6 128.7(5) . . . . ? C17 Co2 C21 C6 -87.3(6) . . . . ? C18 Co2 C21 C6 126.3(8) . . . . ? C16 Co2 C21 C6 -36.8(5) . . . . ? C19 Co2 C21 C6 57.3(5) . . . . ? C20 Co2 C21 C6 10.8(5) . . . . ? C23 Co2 C21 C22 -50.0(2) . . . . ? C24 Co2 C21 C22 -98.9(3) . . . . ? C17 Co2 C21 C22 45.1(4) . . . . ? C18 Co2 C21 C22 -101.3(8) . . . . ? C16 Co2 C21 C22 95.5(2) . . . . ? C19 Co2 C21 C22 -170.4(2) . . . . ? C20 Co2 C21 C22 143.2(2) . . . . ? C23 Co2 C21 C24 48.9(2) . . . . ? C22 Co2 C21 C24 98.9(3) . . . . ? C17 Co2 C21 C24 144.0(3) . . . . ? C18 Co2 C21 C24 -2.4(9) . . . . ? C16 Co2 C21 C24 -165.6(2) . . . . ? C19 Co2 C21 C24 -71.5(3) . . . . ? C20 Co2 C21 C24 -117.9(2) . . . . ? C6 C21 C22 C23 -155.0(4) . . . . ? C24 C21 C22 C23 0.0(3) . . . . ? Co2 C21 C22 C23 66.4(2) . . . . ? C6 C21 C22 C49 19.5(7) . . . . ? C24 C21 C22 C49 174.5(4) . . . . ? Co2 C21 C22 C49 -119.1(4) . . . . ? C6 C21 C22 Co2 138.5(4) . . . . ? C24 C21 C22 Co2 -66.4(2) . . . . ? C24 Co2 C22 C23 -48.6(2) . . . . ? C21 Co2 C22 C23 -98.3(3) . . . . ? C17 Co2 C22 C23 103.1(3) . . . . ? C18 Co2 C22 C23 62.3(4) . . . . ? C16 Co2 C22 C23 148.5(2) . . . . ? C20 Co2 C22 C23 -170.6(3) . . . . ? C23 Co2 C22 C49 -130.2(4) . . . . ? C24 Co2 C22 C49 -178.9(4) . . . . ? C21 Co2 C22 C49 131.4(4) . . . . ? C17 Co2 C22 C49 -27.2(4) . . . . ? C18 Co2 C22 C49 -67.9(4) . . . . ? C16 Co2 C22 C49 18.2(4) . . . . ? C20 Co2 C22 C49 59.1(5) . . . . ? C23 Co2 C22 C21 98.3(3) . . . . ? C24 Co2 C22 C21 49.7(2) . . . . ? C17 Co2 C22 C21 -158.6(2) . . . . ? C18 Co2 C22 C21 160.6(2) . . . . ? C16 Co2 C22 C21 -113.2(2) . . . . ? C20 Co2 C22 C21 -72.3(4) . . . . ? C49 C22 C23 C24 -174.5(4) . . . . ? C21 C22 C23 C24 0.0(3) . . . . ? Co2 C22 C23 C24 67.7(2) . . . . ? C49 C22 C23 C55 -6.1(8) . . . . ? C21 C22 C23 C55 168.4(4) . . . . ? Co2 C22 C23 C55 -124.0(5) . . . . ? C49 C22 C23 Co2 117.8(4) . . . . ? C21 C22 C23 Co2 -67.7(2) . . . . ? C22 Co2 C23 C24 -99.7(3) . . . . ? C21 Co2 C23 C24 -49.8(2) . . . . ? C17 Co2 C23 C24 161.6(2) . . . . ? C18 Co2 C23 C24 119.4(3) . . . . ? C16 Co2 C23 C24 -164.9(3) . . . . ? C19 Co2 C23 C24 80.3(3) . . . . ? C20 Co2 C23 C24 54.6(9) . . . . ? C24 Co2 C23 C22 99.7(3) . . . . ? C21 Co2 C23 C22 50.0(2) . . . . ? C17 Co2 C23 C22 -98.6(3) . . . . ? C18 Co2 C23 C22 -140.9(3) . . . . ? C16 Co2 C23 C22 -65.1(4) . . . . ? C19 Co2 C23 C22 180.0(3) . . . . ? C20 Co2 C23 C22 154.4(8) . . . . ? C22 Co2 C23 C55 133.3(5) . . . . ? C24 Co2 C23 C55 -127.0(5) . . . . ? C21 Co2 C23 C55 -176.7(5) . . . . ? C17 Co2 C23 C55 34.7(5) . . . . ? C18 Co2 C23 C55 -7.6(5) . . . . ? C16 Co2 C23 C55 68.2(5) . . . . ? C19 Co2 C23 C55 -46.7(5) . . . . ? C20 Co2 C23 C55 -72.3(10) . . . . ? C22 C23 C24 C61 171.4(4) . . . . ? C55 C23 C24 C61 2.0(7) . . . . ? Co2 C23 C24 C61 -122.0(4) . . . . ? C22 C23 C24 C21 0.0(3) . . . . ? C55 C23 C24 C21 -169.4(4) . . . . ? Co2 C23 C24 C21 66.6(2) . . . . ? C22 C23 C24 Co2 -66.6(2) . . . . ? C55 C23 C24 Co2 124.0(4) . . . . ? C6 C21 C24 C23 156.2(4) . . . . ? C22 C21 C24 C23 0.0(3) . . . . ? Co2 C21 C24 C23 -65.7(2) . . . . ? C6 C21 C24 C61 -14.5(7) . . . . ? C22 C21 C24 C61 -170.7(5) . . . . ? Co2 C21 C24 C61 123.6(5) . . . . ? C6 C21 C24 Co2 -138.1(4) . . . . ? C22 C21 C24 Co2 65.7(2) . . . . ? C22 Co2 C24 C23 49.6(2) . . . . ? C21 Co2 C24 C23 99.3(3) . . . . ? C17 Co2 C24 C23 -40.9(5) . . . . ? C18 Co2 C24 C23 -81.3(3) . . . . ? C16 Co2 C24 C23 149.7(6) . . . . ? C19 Co2 C24 C23 -125.0(2) . . . . ? C20 Co2 C24 C23 -167.4(2) . . . . ? C23 Co2 C24 C61 127.1(4) . . . . ? C22 Co2 C24 C61 176.7(4) . . . . ? C21 Co2 C24 C61 -133.5(5) . . . . ? C17 Co2 C24 C61 86.2(6) . . . . ? C18 Co2 C24 C61 45.8(4) . . . . ? C16 Co2 C24 C61 -83.2(7) . . . . ? C19 Co2 C24 C61 2.1(4) . . . . ? C20 Co2 C24 C61 -40.3(4) . . . . ? C23 Co2 C24 C21 -99.3(3) . . . . ? C22 Co2 C24 C21 -49.7(2) . . . . ? C17 Co2 C24 C21 -140.2(4) . . . . ? C18 Co2 C24 C21 179.3(2) . . . . ? C16 Co2 C24 C21 50.4(7) . . . . ? C19 Co2 C24 C21 135.6(2) . . . . ? C20 Co2 C24 C21 93.2(3) . . . . ? C27 N2 C25 O2 -6.8(4) . . . . ? Pd1 N2 C25 O2 174.5(2) . . . . ? C27 N2 C25 C16 169.1(4) . . . . ? Pd1 N2 C25 C16 -9.6(6) . . . . ? C26 O2 C25 N2 -7.6(4) . . . . ? C26 O2 C25 C16 175.9(3) . . . . ? C20 C16 C25 N2 -1.9(6) . . . . ? C17 C16 C25 N2 -177.9(4) . . . . ? Co2 C16 C25 N2 92.5(5) . . . . ? C20 C16 C25 O2 174.1(3) . . . . ? C17 C16 C25 O2 -2.0(5) . . . . ? Co2 C16 C25 O2 -91.5(4) . . . . ? C25 O2 C26 C27 17.7(4) . . . . ? C25 N2 C27 C26 17.1(4) . . . . ? Pd1 N2 C27 C26 -164.0(2) . . . . ? C25 N2 C27 C28 -105.4(4) . . . . ? Pd1 N2 C27 C28 73.4(4) . . . . ? O2 C26 C27 N2 -20.6(4) . . . . ? O2 C26 C27 C28 99.2(4) . . . . ? N2 C27 C28 C29 -175.4(3) . . . . ? C26 C27 C28 C29 69.8(4) . . . . ? N2 C27 C28 C30 58.6(4) . . . . ? C26 C27 C28 C30 -56.1(5) . . . . ? C8 C9 C31 C32 -155.0(4) . . . . ? C6 C9 C31 C32 39.7(6) . . . . ? Co1 C9 C31 C32 -58.5(5) . . . . ? C8 C9 C31 C36 29.4(6) . . . . ? C6 C9 C31 C36 -135.9(4) . . . . ? Co1 C9 C31 C36 125.9(4) . . . . ? C36 C31 C32 C33 -0.4(6) . . . . ? C9 C31 C32 C33 -176.0(4) . . . . ? C31 C32 C33 C34 0.1(7) . . . . ? C32 C33 C34 C35 0.5(7) . . . . ? C33 C34 C35 C36 -0.9(6) . . . . ? C34 C35 C36 C31 0.6(6) . . . . ? C32 C31 C36 C35 0.0(6) . . . . ? C9 C31 C36 C35 175.7(4) . . . . ? C7 C8 C37 C42 20.3(6) . . . . ? C9 C8 C37 C42 -147.9(4) . . . . ? Co1 C8 C37 C42 115.8(4) . . . . ? C7 C8 C37 C38 -159.1(4) . . . . ? C9 C8 C37 C38 32.7(6) . . . . ? Co1 C8 C37 C38 -63.6(5) . . . . ? C42 C37 C38 C39 0.7(5) . . . . ? C8 C37 C38 C39 -180.0(3) . . . . ? C37 C38 C39 C40 -2.0(6) . . . . ? C38 C39 C40 C41 1.7(6) . . . . ? C39 C40 C41 C42 0.0(6) . . . . ? C40 C41 C42 C37 -1.4(6) . . . . ? C38 C37 C42 C41 1.0(6) . . . . ? C8 C37 C42 C41 -178.4(4) . . . . ? C8 C7 C43 C48 -126.2(5) . . . . ? C6 C7 C43 C48 36.3(6) . . . . ? Co1 C7 C43 C48 135.2(4) . . . . ? C8 C7 C43 C44 53.6(6) . . . . ? C6 C7 C43 C44 -143.8(4) . . . . ? Co1 C7 C43 C44 -44.9(5) . . . . ? C48 C43 C44 C45 -1.1(6) . . . . ? C7 C43 C44 C45 179.0(4) . . . . ? C43 C44 C45 C46 -1.5(7) . . . . ? C44 C45 C46 C47 2.4(8) . . . . ? C45 C46 C47 C48 -0.6(9) . . . . ? C44 C43 C48 C47 2.9(7) . . . . ? C7 C43 C48 C47 -177.2(4) . . . . ? C46 C47 C48 C43 -2.1(8) . . . . ? C23 C22 C49 C54 6.5(7) . . . . ? C21 C22 C49 C54 -165.7(4) . . . . ? Co2 C22 C49 C54 99.2(4) . . . . ? C23 C22 C49 C50 -176.5(4) . . . . ? C21 C22 C49 C50 11.3(7) . . . . ? Co2 C22 C49 C50 -83.8(4) . . . . ? C54 C49 C50 C51 -0.6(6) . . . . ? C22 C49 C50 C51 -177.7(4) . . . . ? C49 C50 C51 C52 -0.3(7) . . . . ? C50 C51 C52 C53 1.0(7) . . . . ? C51 C52 C53 C54 -0.8(8) . . . . ? C52 C53 C54 C49 -0.1(8) . . . . ? C50 C49 C54 C53 0.7(7) . . . . ? C22 C49 C54 C53 177.8(4) . . . . ? C24 C23 C55 C56 -138.3(5) . . . . ? C22 C23 C55 C56 57.2(7) . . . . ? Co2 C23 C55 C56 -42.2(6) . . . . ? C24 C23 C55 C60 42.8(6) . . . . ? C22 C23 C55 C60 -121.7(5) . . . . ? Co2 C23 C55 C60 138.9(4) . . . . ? C60 C55 C56 C57 -1.9(7) . . . . ? C23 C55 C56 C57 179.2(4) . . . . ? C55 C56 C57 C58 2.2(8) . . . . ? C56 C57 C58 C59 -0.9(8) . . . . ? C57 C58 C59 C60 -0.8(8) . . . . ? C58 C59 C60 C55 1.1(7) . . . . ? C56 C55 C60 C59 0.2(7) . . . . ? C23 C55 C60 C59 179.2(4) . . . . ? C23 C24 C61 C66 -139.5(4) . . . . ? C21 C24 C61 C66 27.8(7) . . . . ? Co2 C24 C61 C66 127.0(4) . . . . ? C23 C24 C61 C62 36.8(6) . . . . ? C21 C24 C61 C62 -155.8(4) . . . . ? Co2 C24 C61 C62 -56.7(5) . . . . ? C66 C61 C62 C63 -0.7(6) . . . . ? C24 C61 C62 C63 -177.2(4) . . . . ? C61 C62 C63 C64 -0.7(7) . . . . ? C62 C63 C64 C65 1.0(7) . . . . ? C63 C64 C65 C66 0.3(7) . . . . ? C62 C61 C66 C65 2.0(6) . . . . ? C24 C61 C66 C65 178.3(4) . . . . ? C64 C65 C66 C61 -1.7(7) . . . . ? Pd1 O3 C67 O4 -0.2(5) . . . . ? Pd1 O3 C67 C68 179.3(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.798 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.077 #===END # Attachment '5.cif' ##Crystallographic data of 5 data_5 #TrackingRef '5.cif' _database_code_depnum_ccdc_archive 'CCDC 803901' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H57 Cl Co2 N2 O2 Pd' _chemical_formula_sum 'C66 H57 Cl Co2 N2 O2 Pd' _chemical_formula_weight 1169.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 _symmetry_space_group_name_Hall P2yb loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.0227(11) _cell_length_b 12.1489(10) _cell_length_c 16.2870(13) _cell_angle_alpha 90.00 _cell_angle_beta 107.687(2) _cell_angle_gamma 90.00 _cell_volume 2643.5(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7035 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 28.17 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.248 _exptl_crystal_size_mid 0.162 _exptl_crystal_size_min 0.124 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.470 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200.0 _exptl_absorpt_coefficient_mu 1.056 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.810 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _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 25709 _diffrn_reflns_av_R_equivalents 0.0923 _diffrn_reflns_av_sigmaI/netI 0.1245 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 25.50 _reflns_number_total 9833 _reflns_number_gt 8001 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.Restraint SIMU was applied to C5. ; _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^)+(0.0234P)^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 _chemical_absolute_configuration syn _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.046(17) _refine_ls_number_reflns 9833 _refine_ls_number_parameters 673 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0514 _refine_ls_wR_factor_ref 0.0873 _refine_ls_wR_factor_gt 0.0831 _refine_ls_goodness_of_fit_ref 0.879 _refine_ls_restrained_S_all 0.879 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.005 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.59555(3) 0.13736(4) 0.77640(3) 0.01387(10) Uani 1 1 d . . . Co1 Co 0.70369(5) 0.06352(6) 0.60055(5) 0.01472(19) Uani 1 1 d . . . Co2 Co 0.93144(5) 0.21292(7) 0.83797(5) 0.01538(19) Uani 1 1 d . . . Cl1 Cl 0.58846(9) 0.14136(16) 0.92116(8) 0.0217(3) Uani 1 1 d . . . O1 O 0.5308(3) -0.1627(3) 0.6575(3) 0.0242(10) Uani 1 1 d . . . O2 O 0.7350(3) 0.4452(3) 0.7980(3) 0.0230(10) Uani 1 1 d . . . N1 N 0.5548(3) -0.0246(4) 0.7517(3) 0.0150(11) Uani 1 1 d . . . N2 N 0.6399(3) 0.2945(4) 0.7807(3) 0.0157(11) Uani 1 1 d . . . C1 C 0.5671(4) 0.0229(5) 0.6166(4) 0.0169(14) Uani 1 1 d . . . C2 C 0.5949(3) 0.1275(6) 0.6550(3) 0.0154(13) Uani 1 1 d . . . C3 C 0.6056(4) 0.1974(5) 0.5875(3) 0.0175(13) Uani 1 1 d . . . H3 H 0.6250 0.2752 0.5937 0.021 Uiso 1 1 calc R . . C4 C 0.5821(3) 0.1351(7) 0.5096(3) 0.0202(12) Uani 1 1 d . . . H4 H 0.5816 0.1632 0.4530 0.024 Uiso 1 1 calc R . . C5 C 0.5588(4) 0.0270(6) 0.5275(4) 0.025(2) Uani 1.00(2) 1 d . . . H5 H 0.5378 -0.0333 0.4859 0.030 Uiso 0.99(10) 1 calc PR . . C6 C 0.8522(4) 0.0719(5) 0.6610(3) 0.0146(13) Uani 1 1 d . . . C7 C 0.8113(4) -0.0413(5) 0.6594(4) 0.0147(13) Uani 1 1 d . . . C8 C 0.7906(4) -0.0430(5) 0.5645(4) 0.0148(14) Uani 1 1 d . . . C9 C 0.8295(4) 0.0683(5) 0.5675(3) 0.0147(13) Uani 1 1 d . . . C10 C 0.5505(4) -0.0555(5) 0.6752(4) 0.0175(14) Uani 1 1 d . . . C11 C 0.5214(5) -0.2124(5) 0.7354(4) 0.0317(17) Uani 1 1 d . . . H11A H 0.5716 -0.2692 0.7559 0.038 Uiso 1 1 calc R . . H11B H 0.4557 -0.2453 0.7247 0.038 Uiso 1 1 calc R . . C12 C 0.5365(5) -0.1193(5) 0.8025(4) 0.0231(15) Uani 1 1 d . . . H12 H 0.5981 -0.1341 0.8493 0.028 Uiso 1 1 calc R . . C13 C 0.4518(4) -0.1034(5) 0.8411(4) 0.0278(16) Uani 1 1 d . . . H13 H 0.4733 -0.0472 0.8861 0.033 Uiso 1 1 calc R . . C14 C 0.4336(5) -0.2075(5) 0.8837(4) 0.0321(17) Uani 1 1 d . . . H14A H 0.4020 -0.2607 0.8404 0.048 Uiso 1 1 calc R . . H14B H 0.3908 -0.1921 0.9184 0.048 Uiso 1 1 calc R . . H14C H 0.4962 -0.2362 0.9194 0.048 Uiso 1 1 calc R . . C15 C 0.3562(5) -0.0624(6) 0.7761(5) 0.047(2) Uani 1 1 d . . . H15A H 0.3639 0.0137 0.7633 0.071 Uiso 1 1 calc R . . H15B H 0.3015 -0.0698 0.7997 0.071 Uiso 1 1 calc R . . H15C H 0.3426 -0.1050 0.7242 0.071 Uiso 1 1 calc R . . C16 C 0.8160(4) 0.2861(5) 0.8708(3) 0.0139(13) Uani 1 1 d . . . C17 C 0.9070(4) 0.3424(5) 0.9094(4) 0.0217(15) Uani 1 1 d . . . H17 H 0.9206 0.4201 0.9013 0.026 Uiso 1 1 calc R . . C18 C 0.9730(4) 0.2679(6) 0.9630(4) 0.0217(15) Uani 1 1 d . . . H18 H 1.0417 0.2847 0.9980 0.026 Uiso 1 1 calc R . . C19 C 0.9259(4) 0.1655(5) 0.9594(4) 0.0238(18) Uani 1 1 d . . . H19 H 0.9559 0.0989 0.9907 0.029 Uiso 1 1 calc R . . C20 C 0.8280(4) 0.1747(5) 0.9021(3) 0.0178(15) Uani 1 1 d . . . H20 H 0.7774 0.1163 0.8868 0.021 Uiso 1 1 calc R . . C21 C 0.9240(3) 0.1412(6) 0.7261(3) 0.0133(11) Uani 1 1 d . . . C22 C 0.9577(4) 0.2553(5) 0.7299(3) 0.0156(14) Uani 1 1 d . . . C23 C 1.0501(4) 0.2285(5) 0.7977(3) 0.0136(13) Uani 1 1 d . . . C24 C 1.0185(4) 0.1124(5) 0.7945(3) 0.0154(15) Uani 1 1 d . . . C25 C 0.7258(4) 0.3371(5) 0.8140(4) 0.0182(14) Uani 1 1 d . . . C26 C 0.6407(4) 0.4757(5) 0.7339(4) 0.0232(15) Uani 1 1 d . . . H26A H 0.6489 0.4806 0.6770 0.028 Uiso 1 1 calc R . . H26B H 0.6170 0.5460 0.7482 0.028 Uiso 1 1 calc R . . C27 C 0.5684(4) 0.3846(5) 0.7372(4) 0.0180(14) Uani 1 1 d . . . H27 H 0.5317 0.3618 0.6784 0.022 Uiso 1 1 calc R . . C28 C 0.4949(4) 0.4093(5) 0.7860(4) 0.0219(15) Uani 1 1 d . . . H28 H 0.4616 0.3401 0.7919 0.026 Uiso 1 1 calc R . . C29 C 0.4149(4) 0.4877(5) 0.7331(4) 0.0340(17) Uani 1 1 d . . . H29A H 0.4453 0.5566 0.7266 0.051 Uiso 1 1 calc R . . H29B H 0.3655 0.4996 0.7621 0.051 Uiso 1 1 calc R . . H29C H 0.3835 0.4563 0.6773 0.051 Uiso 1 1 calc R . . C30 C 0.5454(4) 0.4535(5) 0.8766(4) 0.0272(16) Uani 1 1 d . . . H30A H 0.5863 0.3968 0.9112 0.041 Uiso 1 1 calc R . . H30B H 0.4953 0.4758 0.9023 0.041 Uiso 1 1 calc R . . H30C H 0.5866 0.5155 0.8734 0.041 Uiso 1 1 calc R . . C31 C 0.8102(4) -0.1254(5) 0.7227(3) 0.0149(13) Uani 1 1 d . . . C32 C 0.7947(4) -0.1012(5) 0.8011(4) 0.0191(14) Uani 1 1 d . . . H32 H 0.7842 -0.0285 0.8142 0.023 Uiso 1 1 calc R . . C33 C 0.7948(4) -0.1820(6) 0.8594(4) 0.0225(15) Uani 1 1 d . . . H33 H 0.7847 -0.1639 0.9116 0.027 Uiso 1 1 calc R . . C34 C 0.8098(4) -0.2917(6) 0.8411(4) 0.0268(15) Uani 1 1 d . . . H34 H 0.8092 -0.3468 0.8806 0.032 Uiso 1 1 calc R . . C35 C 0.8255(4) -0.3173(5) 0.7635(4) 0.0257(16) Uani 1 1 d . . . H35 H 0.8356 -0.3902 0.7507 0.031 Uiso 1 1 calc R . . C36 C 0.8262(4) -0.2367(5) 0.7057(4) 0.0200(14) Uani 1 1 d . . . H36 H 0.8374 -0.2553 0.6540 0.024 Uiso 1 1 calc R . . C37 C 0.7582(4) -0.1280(5) 0.4979(4) 0.0172(14) Uani 1 1 d . . . C38 C 0.8023(4) -0.1333(5) 0.4318(4) 0.0191(14) Uani 1 1 d . . . H38 H 0.8514 -0.0824 0.4306 0.023 Uiso 1 1 calc R . . C39 C 0.7745(5) -0.2126(6) 0.3682(4) 0.0299(17) Uani 1 1 d . . . H39 H 0.8050 -0.2158 0.3249 0.036 Uiso 1 1 calc R . . C40 C 0.7009(4) -0.2869(6) 0.3699(4) 0.0304(16) Uani 1 1 d . . . H40 H 0.6805 -0.3393 0.3264 0.036 Uiso 1 1 calc R . . C41 C 0.6573(4) -0.2847(6) 0.4344(4) 0.0293(15) Uani 1 1 d . . . H41 H 0.6084 -0.3362 0.4350 0.035 Uiso 1 1 calc R . . C42 C 0.6856(4) -0.2068(5) 0.4985(4) 0.0210(14) Uani 1 1 d . . . H42 H 0.6562 -0.2064 0.5426 0.025 Uiso 1 1 calc R . . C43 C 0.8498(4) 0.1401(6) 0.5020(3) 0.0171(11) Uani 1 1 d . . . C44 C 0.7839(4) 0.1435(6) 0.4179(3) 0.0210(12) Uani 1 1 d . . . H44 H 0.7280 0.0979 0.4032 0.025 Uiso 1 1 calc R . . C45 C 0.7995(4) 0.2116(6) 0.3570(4) 0.0305(16) Uani 1 1 d . . . H45 H 0.7556 0.2101 0.3012 0.037 Uiso 1 1 calc R . . C46 C 0.8793(5) 0.2827(6) 0.3771(4) 0.0318(17) Uani 1 1 d . . . H46 H 0.8874 0.3324 0.3363 0.038 Uiso 1 1 calc R . . C47 C 0.9473(5) 0.2793(6) 0.4584(4) 0.0296(16) Uani 1 1 d . . . H47 H 1.0024 0.3261 0.4724 0.036 Uiso 1 1 calc R . . C48 C 0.9340(4) 0.2062(5) 0.5199(4) 0.0206(14) Uani 1 1 d . . . H48 H 0.9823 0.2017 0.5735 0.025 Uiso 1 1 calc R . . C49 C 0.9248(4) 0.3540(5) 0.6775(4) 0.0159(14) Uani 1 1 d . . . C50 C 0.8257(4) 0.3649(5) 0.6262(4) 0.0259(16) Uani 1 1 d . . . H50 H 0.7792 0.3113 0.6285 0.031 Uiso 1 1 calc R . . C51 C 0.7955(5) 0.4542(5) 0.5720(4) 0.0289(16) Uani 1 1 d . . . H51 H 0.7287 0.4611 0.5394 0.035 Uiso 1 1 calc R . . C52 C 0.8628(5) 0.5325(5) 0.5656(4) 0.0274(16) Uani 1 1 d . . . H52 H 0.8426 0.5914 0.5279 0.033 Uiso 1 1 calc R . . C53 C 0.9613(5) 0.5228(5) 0.6161(4) 0.0260(16) Uani 1 1 d . . . H53 H 1.0077 0.5760 0.6126 0.031 Uiso 1 1 calc R . . C54 C 0.9914(4) 0.4357(5) 0.6710(4) 0.0201(14) Uani 1 1 d . . . H54 H 1.0579 0.4311 0.7048 0.024 Uiso 1 1 calc R . . C55 C 1.1433(4) 0.2860(5) 0.8442(3) 0.0167(14) Uani 1 1 d . . . C56 C 1.1427(4) 0.3933(6) 0.8767(4) 0.0240(16) Uani 1 1 d . . . H56 H 1.0822 0.4303 0.8664 0.029 Uiso 1 1 calc R . . C57 C 1.2289(5) 0.4439(6) 0.9227(4) 0.0286(17) Uani 1 1 d . . . H57 H 1.2265 0.5144 0.9443 0.034 Uiso 1 1 calc R . . C58 C 1.3194(5) 0.3913(6) 0.9375(4) 0.0322(18) Uani 1 1 d . . . H58 H 1.3779 0.4259 0.9699 0.039 Uiso 1 1 calc R . . C59 C 1.3238(4) 0.2869(6) 0.9042(4) 0.0295(17) Uani 1 1 d . . . H59 H 1.3849 0.2515 0.9130 0.035 Uiso 1 1 calc R . . C60 C 1.2349(4) 0.2366(5) 0.8576(3) 0.0217(15) Uani 1 1 d . . . H60 H 1.2375 0.1669 0.8346 0.026 Uiso 1 1 calc R . . C61 C 1.0675(4) 0.0125(5) 0.8358(4) 0.0150(14) Uani 1 1 d . . . C62 C 1.1407(4) 0.0185(5) 0.9172(4) 0.0238(15) Uani 1 1 d . . . H62 H 1.1527 0.0853 0.9464 0.029 Uiso 1 1 calc R . . C63 C 1.1944(4) -0.0730(6) 0.9537(4) 0.0328(18) Uani 1 1 d . . . H63 H 1.2434 -0.0671 1.0068 0.039 Uiso 1 1 calc R . . C64 C 1.1768(4) -0.1723(6) 0.9131(4) 0.0303(17) Uani 1 1 d . . . H64 H 1.2132 -0.2341 0.9384 0.036 Uiso 1 1 calc R . . C65 C 1.1052(4) -0.1804(6) 0.8348(4) 0.0277(16) Uani 1 1 d . . . H65 H 1.0921 -0.2483 0.8074 0.033 Uiso 1 1 calc R . . C66 C 1.0521(4) -0.0889(5) 0.7960(4) 0.0223(15) Uani 1 1 d . . . H66 H 1.0050 -0.0957 0.7419 0.027 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 Pd1 0.0134(2) 0.0117(2) 0.0162(2) -0.0002(2) 0.00392(17) -0.0002(2) Co1 0.0120(4) 0.0163(5) 0.0145(4) -0.0008(4) 0.0019(3) 0.0003(4) Co2 0.0122(4) 0.0204(5) 0.0129(4) -0.0023(4) 0.0027(3) -0.0006(4) Cl1 0.0241(7) 0.0227(8) 0.0198(7) -0.0026(9) 0.0092(6) -0.0035(9) O1 0.025(2) 0.016(2) 0.033(3) -0.005(2) 0.011(2) -0.0067(19) O2 0.023(2) 0.016(2) 0.031(3) 0.001(2) 0.009(2) -0.0016(19) N1 0.020(3) 0.005(3) 0.020(3) 0.001(2) 0.005(2) -0.001(2) N2 0.019(3) 0.010(3) 0.018(3) -0.001(2) 0.005(2) 0.001(2) C1 0.010(3) 0.022(4) 0.019(3) -0.005(3) 0.005(3) 0.001(3) C2 0.009(3) 0.016(3) 0.019(3) 0.006(3) 0.001(2) 0.007(3) C3 0.012(3) 0.016(3) 0.022(3) 0.003(3) 0.003(3) 0.003(3) C4 0.015(3) 0.031(3) 0.012(3) 0.003(4) 0.000(2) 0.013(4) C5 0.005(3) 0.033(5) 0.031(4) -0.009(3) -0.002(3) 0.000(3) C6 0.014(3) 0.016(3) 0.017(3) 0.002(3) 0.009(2) 0.004(3) C7 0.004(3) 0.024(4) 0.014(3) -0.004(3) -0.001(2) 0.007(3) C8 0.006(3) 0.024(4) 0.016(3) -0.009(3) 0.004(2) -0.001(3) C9 0.011(3) 0.018(3) 0.012(3) -0.005(3) 0.000(2) 0.002(3) C10 0.007(3) 0.015(4) 0.027(4) -0.004(3) 0.001(3) -0.001(3) C11 0.039(4) 0.022(4) 0.036(4) -0.001(3) 0.015(3) -0.005(3) C12 0.020(4) 0.021(4) 0.026(4) 0.000(3) 0.004(3) -0.003(3) C13 0.028(4) 0.021(4) 0.034(4) 0.002(3) 0.009(3) -0.006(3) C14 0.036(4) 0.027(4) 0.034(4) 0.008(3) 0.011(3) -0.004(3) C15 0.024(4) 0.034(5) 0.081(6) 0.030(4) 0.012(4) 0.004(3) C16 0.013(3) 0.021(4) 0.009(3) -0.002(3) 0.006(2) -0.001(3) C17 0.020(3) 0.022(4) 0.026(4) -0.014(3) 0.011(3) -0.008(3) C18 0.013(3) 0.043(4) 0.009(3) -0.012(3) 0.002(3) -0.002(3) C19 0.016(3) 0.041(5) 0.016(3) 0.002(3) 0.006(3) 0.013(3) C20 0.016(3) 0.029(4) 0.011(3) 0.000(3) 0.009(2) -0.001(3) C21 0.011(3) 0.015(3) 0.016(3) 0.007(3) 0.008(2) 0.004(3) C22 0.013(3) 0.020(4) 0.012(3) -0.006(3) 0.002(2) -0.002(3) C23 0.014(3) 0.017(4) 0.014(3) -0.002(3) 0.010(3) -0.003(3) C24 0.014(3) 0.025(4) 0.009(3) -0.004(3) 0.005(2) -0.001(3) C25 0.026(3) 0.012(3) 0.021(3) -0.004(3) 0.013(3) 0.000(3) C26 0.028(4) 0.010(3) 0.032(4) 0.007(3) 0.009(3) 0.008(3) C27 0.014(3) 0.016(4) 0.017(3) -0.001(3) -0.005(3) 0.001(3) C28 0.014(3) 0.015(4) 0.032(4) 0.003(3) 0.000(3) 0.005(3) C29 0.022(4) 0.023(4) 0.051(5) -0.002(4) 0.003(3) 0.007(3) C30 0.025(4) 0.029(4) 0.026(4) 0.002(3) 0.007(3) 0.006(3) C31 0.013(3) 0.016(3) 0.015(3) -0.005(3) 0.003(3) 0.001(3) C32 0.019(3) 0.019(4) 0.017(3) 0.004(3) 0.003(3) 0.002(3) C33 0.014(3) 0.039(5) 0.012(3) 0.003(3) 0.001(3) 0.000(3) C34 0.021(3) 0.032(4) 0.025(3) 0.010(3) 0.004(3) -0.005(3) C35 0.026(4) 0.022(4) 0.026(4) 0.001(3) 0.004(3) -0.005(3) C36 0.017(3) 0.022(4) 0.021(3) 0.002(3) 0.006(3) -0.004(3) C37 0.014(3) 0.017(4) 0.017(3) 0.001(3) -0.001(3) 0.004(3) C38 0.020(3) 0.023(4) 0.014(3) -0.002(3) 0.004(3) 0.001(3) C39 0.033(4) 0.039(5) 0.018(4) -0.005(3) 0.008(3) 0.010(3) C40 0.027(4) 0.025(4) 0.034(4) -0.015(3) 0.001(3) 0.006(3) C41 0.015(3) 0.022(4) 0.042(4) -0.009(4) -0.004(3) 0.001(3) C42 0.016(3) 0.022(4) 0.026(4) -0.004(3) 0.007(3) 0.004(3) C43 0.018(3) 0.017(3) 0.017(3) -0.002(3) 0.006(2) -0.002(3) C44 0.019(3) 0.024(3) 0.020(3) -0.001(4) 0.005(2) -0.002(4) C45 0.031(4) 0.039(4) 0.020(3) 0.009(4) 0.006(3) 0.000(4) C46 0.040(4) 0.029(4) 0.028(4) 0.006(3) 0.013(3) -0.001(3) C47 0.032(4) 0.030(4) 0.032(4) -0.005(3) 0.017(3) -0.009(3) C48 0.018(3) 0.027(4) 0.016(3) -0.004(3) 0.005(3) 0.000(3) C49 0.015(3) 0.021(4) 0.013(3) -0.002(3) 0.006(3) 0.004(3) C50 0.026(4) 0.025(4) 0.028(4) -0.002(3) 0.010(3) -0.004(3) C51 0.030(4) 0.029(4) 0.025(4) 0.007(3) 0.005(3) 0.013(3) C52 0.037(4) 0.022(4) 0.025(4) 0.008(3) 0.012(3) 0.009(3) C53 0.028(4) 0.021(4) 0.029(4) 0.001(3) 0.009(3) -0.006(3) C54 0.020(3) 0.018(4) 0.020(3) 0.001(3) 0.003(3) -0.002(3) C55 0.015(3) 0.026(4) 0.010(3) 0.000(3) 0.004(2) 0.000(3) C56 0.018(3) 0.031(4) 0.026(4) -0.007(3) 0.009(3) -0.007(3) C57 0.030(4) 0.032(4) 0.027(4) -0.011(3) 0.014(3) -0.021(3) C58 0.026(4) 0.051(5) 0.016(4) -0.004(3) 0.001(3) -0.019(4) C59 0.012(3) 0.052(5) 0.021(4) 0.011(3) 0.000(3) -0.002(3) C60 0.024(3) 0.025(4) 0.018(3) 0.000(3) 0.009(3) -0.006(3) C61 0.012(3) 0.021(4) 0.014(3) 0.005(3) 0.007(3) -0.002(3) C62 0.019(3) 0.030(4) 0.022(4) 0.008(3) 0.004(3) -0.002(3) C63 0.018(4) 0.056(5) 0.022(4) 0.021(4) 0.004(3) 0.000(4) C64 0.020(4) 0.036(5) 0.037(4) 0.019(4) 0.010(3) 0.010(3) C65 0.026(4) 0.026(4) 0.035(4) 0.008(3) 0.014(3) 0.000(3) C66 0.017(3) 0.025(4) 0.027(4) 0.007(3) 0.009(3) 0.006(3) _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 Pd1 C2 1.978(5) . ? Pd1 N2 2.002(5) . ? Pd1 N1 2.054(5) . ? Pd1 Cl1 2.3902(13) . ? Co1 C8 1.985(5) . ? Co1 C7 1.985(5) . ? Co1 C9 1.997(5) . ? Co1 C6 2.018(5) . ? Co1 C5 2.067(6) . ? Co1 C1 2.070(6) . ? Co1 C4 2.080(5) . ? Co1 C3 2.099(6) . ? Co1 C2 2.131(5) . ? Co2 C22 1.973(6) . ? Co2 C23 1.975(5) . ? Co2 C21 1.993(6) . ? Co2 C24 2.002(5) . ? Co2 C17 2.046(6) . ? Co2 C18 2.053(6) . ? Co2 C16 2.054(5) . ? Co2 C20 2.082(5) . ? Co2 C19 2.084(6) . ? O1 C10 1.344(7) . ? O1 C11 1.447(7) . ? O2 C25 1.352(7) . ? O2 C26 1.461(6) . ? N1 C10 1.285(7) . ? N1 C12 1.484(7) . ? N2 C25 1.272(7) . ? N2 C27 1.508(7) . ? C1 C10 1.417(8) . ? C1 C2 1.418(9) . ? C1 C5 1.421(8) . ? C2 C3 1.433(8) . ? C3 C4 1.429(8) . ? C3 H3 0.9800 . ? C4 C5 1.405(10) . ? C4 H4 0.9800 . ? C5 H5 0.9800 . ? C6 C9 1.460(7) . ? C6 C21 1.483(8) . ? C6 C7 1.487(8) . ? C7 C31 1.454(8) . ? C7 C8 1.484(7) . ? C8 C9 1.454(8) . ? C8 C37 1.466(7) . ? C9 C43 1.470(8) . ? C11 C12 1.542(8) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.515(8) . ? C12 H12 0.9800 . ? C13 C14 1.502(8) . ? C13 C15 1.519(8) . ? C13 H13 0.9800 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.416(7) . ? C16 C20 1.437(8) . ? C16 C25 1.460(8) . ? C17 C18 1.395(8) . ? C17 H17 0.9800 . ? C18 C19 1.402(8) . ? C18 H18 0.9800 . ? C19 C20 1.411(7) . ? C19 H19 0.9800 . ? C20 H20 0.9800 . ? C21 C22 1.459(9) . ? C21 C24 1.490(7) . ? C22 C23 1.461(7) . ? C22 C49 1.463(8) . ? C23 C55 1.472(7) . ? C23 C24 1.475(8) . ? C24 C61 1.455(8) . ? C26 C27 1.513(8) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.511(8) . ? C27 H27 0.9800 . ? C28 C29 1.523(8) . ? C28 C30 1.528(8) . ? C28 H28 0.9800 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.391(7) . ? C31 C36 1.411(8) . ? C32 C33 1.366(8) . ? C32 H32 0.9300 . ? C33 C34 1.394(9) . ? C33 H33 0.9300 . ? C34 C35 1.384(8) . ? C34 H34 0.9300 . ? C35 C36 1.360(8) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C38 1.397(7) . ? C37 C42 1.399(8) . ? C38 C39 1.381(8) . ? C38 H38 0.9300 . ? C39 C40 1.378(9) . ? C39 H39 0.9300 . ? C40 C41 1.368(8) . ? C40 H40 0.9300 . ? C41 C42 1.376(8) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C48 1.384(8) . ? C43 C44 1.402(6) . ? C44 C45 1.358(8) . ? C44 H44 0.9300 . ? C45 C46 1.372(8) . ? C45 H45 0.9300 . ? C46 C47 1.377(8) . ? C46 H46 0.9300 . ? C47 C48 1.393(8) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C54 1.389(8) . ? C49 C50 1.394(7) . ? C50 C51 1.382(8) . ? C50 H50 0.9300 . ? C51 C52 1.365(8) . ? C51 H51 0.9300 . ? C52 C53 1.381(8) . ? C52 H52 0.9300 . ? C53 C54 1.366(8) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C60 1.374(7) . ? C55 C56 1.407(8) . ? C56 C57 1.360(8) . ? C56 H56 0.9300 . ? C57 C58 1.376(9) . ? C57 H57 0.9300 . ? C58 C59 1.388(9) . ? C58 H58 0.9300 . ? C59 C60 1.389(8) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C66 1.378(8) . ? C61 C62 1.410(7) . ? C62 C63 1.373(9) . ? C62 H62 0.9300 . ? C63 C64 1.363(9) . ? C63 H63 0.9300 . ? C64 C65 1.365(8) . ? C64 H64 0.9300 . ? C65 C66 1.380(8) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pd1 N2 90.0(2) . . ? C2 Pd1 N1 80.2(3) . . ? N2 Pd1 N1 170.06(19) . . ? C2 Pd1 Cl1 176.57(19) . . ? N2 Pd1 Cl1 92.96(14) . . ? N1 Pd1 Cl1 96.89(14) . . ? C8 Co1 C7 43.9(2) . . ? C8 Co1 C9 42.8(2) . . ? C7 Co1 C9 62.9(2) . . ? C8 Co1 C6 62.7(2) . . ? C7 Co1 C6 43.6(2) . . ? C9 Co1 C6 42.7(2) . . ? C8 Co1 C5 105.9(2) . . ? C7 Co1 C5 127.6(3) . . ? C9 Co1 C5 130.2(2) . . ? C6 Co1 C5 168.6(2) . . ? C8 Co1 C1 123.8(2) . . ? C7 Co1 C1 112.5(2) . . ? C9 Co1 C1 165.6(2) . . ? C6 Co1 C1 143.9(2) . . ? C5 Co1 C1 40.2(2) . . ? C8 Co1 C4 120.4(2) . . ? C7 Co1 C4 162.0(3) . . ? C9 Co1 C4 113.3(2) . . ? C6 Co1 C4 145.9(3) . . ? C5 Co1 C4 39.6(3) . . ? C1 Co1 C4 66.4(2) . . ? C8 Co1 C3 156.6(2) . . ? C7 Co1 C3 157.6(2) . . ? C9 Co1 C3 123.8(2) . . ? C6 Co1 C3 123.9(2) . . ? C5 Co1 C3 67.0(2) . . ? C1 Co1 C3 66.1(2) . . ? C4 Co1 C3 40.0(2) . . ? C8 Co1 C2 160.5(3) . . ? C7 Co1 C2 124.6(2) . . ? C9 Co1 C2 154.8(3) . . ? C6 Co1 C2 122.8(2) . . ? C5 Co1 C2 67.4(2) . . ? C1 Co1 C2 39.4(2) . . ? C4 Co1 C2 66.9(2) . . ? C3 Co1 C2 39.6(2) . . ? C22 Co2 C23 43.4(2) . . ? C22 Co2 C21 43.2(2) . . ? C23 Co2 C21 63.5(2) . . ? C22 Co2 C24 62.9(2) . . ? C23 Co2 C24 43.5(2) . . ? C21 Co2 C24 43.8(2) . . ? C22 Co2 C17 114.6(2) . . ? C23 Co2 C17 114.8(2) . . ? C21 Co2 C17 152.2(3) . . ? C24 Co2 C17 153.6(2) . . ? C22 Co2 C18 136.6(3) . . ? C23 Co2 C18 106.6(2) . . ? C21 Co2 C18 165.8(2) . . ? C24 Co2 C18 122.0(2) . . ? C17 Co2 C18 39.8(2) . . ? C22 Co2 C16 119.6(2) . . ? C23 Co2 C16 148.8(2) . . ? C21 Co2 C16 126.9(2) . . ? C24 Co2 C16 165.7(2) . . ? C17 Co2 C16 40.4(2) . . ? C18 Co2 C16 67.0(2) . . ? C22 Co2 C20 148.6(2) . . ? C23 Co2 C20 167.0(2) . . ? C21 Co2 C20 120.7(2) . . ? C24 Co2 C20 129.4(2) . . ? C17 Co2 C20 67.9(2) . . ? C18 Co2 C20 66.8(2) . . ? C16 Co2 C20 40.7(2) . . ? C22 Co2 C19 171.8(2) . . ? C23 Co2 C19 128.3(2) . . ? C21 Co2 C19 137.7(3) . . ? C24 Co2 C19 111.7(2) . . ? C17 Co2 C19 67.2(2) . . ? C18 Co2 C19 39.6(2) . . ? C16 Co2 C19 67.3(2) . . ? C20 Co2 C19 39.60(19) . . ? C10 O1 C11 106.5(5) . . ? C25 O2 C26 105.4(4) . . ? C10 N1 C12 110.4(5) . . ? C10 N1 Pd1 113.5(4) . . ? C12 N1 Pd1 135.9(4) . . ? C25 N2 C27 108.2(5) . . ? C25 N2 Pd1 130.3(4) . . ? C27 N2 Pd1 121.4(3) . . ? C10 C1 C2 112.6(5) . . ? C10 C1 C5 137.1(6) . . ? C2 C1 C5 110.2(5) . . ? C10 C1 Co1 126.4(4) . . ? C2 C1 Co1 72.6(3) . . ? C5 C1 Co1 69.8(3) . . ? C1 C2 C3 105.8(5) . . ? C1 C2 Pd1 114.4(5) . . ? C3 C2 Pd1 139.6(5) . . ? C1 C2 Co1 67.9(3) . . ? C3 C2 Co1 69.0(3) . . ? Pd1 C2 Co1 130.7(3) . . ? C4 C3 C2 108.6(6) . . ? C4 C3 Co1 69.3(3) . . ? C2 C3 Co1 71.4(3) . . ? C4 C3 H3 125.7 . . ? C2 C3 H3 125.7 . . ? Co1 C3 H3 125.7 . . ? C5 C4 C3 108.4(5) . . ? C5 C4 Co1 69.7(3) . . ? C3 C4 Co1 70.8(3) . . ? C5 C4 H4 125.8 . . ? C3 C4 H4 125.8 . . ? Co1 C4 H4 125.8 . . ? C4 C5 C1 107.0(6) . . ? C4 C5 Co1 70.7(3) . . ? C1 C5 Co1 70.0(3) . . ? C4 C5 H5 126.5 . . ? C1 C5 H5 126.5 . . ? Co1 C5 H5 126.5 . . ? C9 C6 C21 130.4(5) . . ? C9 C6 C7 89.6(4) . . ? C21 C6 C7 135.4(5) . . ? C9 C6 Co1 67.9(3) . . ? C21 C6 Co1 138.9(4) . . ? C7 C6 Co1 67.0(3) . . ? C31 C7 C8 133.4(5) . . ? C31 C7 C6 136.4(5) . . ? C8 C7 C6 89.1(4) . . ? C31 C7 Co1 128.5(4) . . ? C8 C7 Co1 68.0(3) . . ? C6 C7 Co1 69.4(3) . . ? C9 C8 C37 135.1(5) . . ? C9 C8 C7 90.0(4) . . ? C37 C8 C7 134.4(5) . . ? C9 C8 Co1 69.0(3) . . ? C37 C8 Co1 126.7(4) . . ? C7 C8 Co1 68.1(3) . . ? C8 C9 C6 91.3(5) . . ? C8 C9 C43 133.0(5) . . ? C6 C9 C43 135.3(5) . . ? C8 C9 Co1 68.2(3) . . ? C6 C9 Co1 69.4(3) . . ? C43 C9 Co1 126.4(4) . . ? N1 C10 O1 116.0(5) . . ? N1 C10 C1 119.2(6) . . ? O1 C10 C1 124.9(6) . . ? O1 C11 C12 106.6(5) . . ? O1 C11 H11A 110.4 . . ? C12 C11 H11A 110.4 . . ? O1 C11 H11B 110.4 . . ? C12 C11 H11B 110.4 . . ? H11A C11 H11B 108.6 . . ? N1 C12 C13 114.9(5) . . ? N1 C12 C11 100.6(5) . . ? C13 C12 C11 115.6(5) . . ? N1 C12 H12 108.4 . . ? C13 C12 H12 108.4 . . ? C11 C12 H12 108.4 . . ? C14 C13 C12 110.5(5) . . ? C14 C13 C15 111.1(5) . . ? C12 C13 C15 113.0(5) . . ? C14 C13 H13 107.3 . . ? C12 C13 H13 107.3 . . ? C15 C13 H13 107.3 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C20 107.8(5) . . ? C17 C16 C25 124.5(6) . . ? C20 C16 C25 127.6(5) . . ? C17 C16 Co2 69.5(3) . . ? C20 C16 Co2 70.7(3) . . ? C25 C16 Co2 128.3(4) . . ? C18 C17 C16 107.5(6) . . ? C18 C17 Co2 70.4(3) . . ? C16 C17 Co2 70.1(3) . . ? C18 C17 H17 126.2 . . ? C16 C17 H17 126.2 . . ? Co2 C17 H17 126.2 . . ? C17 C18 C19 109.6(5) . . ? C17 C18 Co2 69.9(3) . . ? C19 C18 Co2 71.4(3) . . ? C17 C18 H18 125.2 . . ? C19 C18 H18 125.2 . . ? Co2 C18 H18 125.2 . . ? C18 C19 C20 108.0(5) . . ? C18 C19 Co2 69.0(3) . . ? C20 C19 Co2 70.1(3) . . ? C18 C19 H19 126.0 . . ? C20 C19 H19 126.0 . . ? Co2 C19 H19 126.0 . . ? C19 C20 C16 107.1(5) . . ? C19 C20 Co2 70.3(3) . . ? C16 C20 Co2 68.6(3) . . ? C19 C20 H20 126.4 . . ? C16 C20 H20 126.4 . . ? Co2 C20 H20 126.4 . . ? C22 C21 C6 135.3(5) . . ? C22 C21 C24 89.4(4) . . ? C6 C21 C24 131.1(6) . . ? C22 C21 Co2 67.7(3) . . ? C6 C21 Co2 137.5(3) . . ? C24 C21 Co2 68.4(3) . . ? C21 C22 C23 91.2(5) . . ? C21 C22 C49 135.5(5) . . ? C23 C22 C49 132.3(5) . . ? C21 C22 Co2 69.1(3) . . ? C23 C22 Co2 68.3(3) . . ? C49 C22 Co2 128.5(4) . . ? C22 C23 C55 136.7(5) . . ? C22 C23 C24 89.9(4) . . ? C55 C23 C24 133.0(5) . . ? C22 C23 Co2 68.2(3) . . ? C55 C23 Co2 125.4(4) . . ? C24 C23 Co2 69.2(3) . . ? C61 C24 C23 133.3(5) . . ? C61 C24 C21 136.8(5) . . ? C23 C24 C21 89.5(5) . . ? C61 C24 Co2 126.7(4) . . ? C23 C24 Co2 67.3(3) . . ? C21 C24 Co2 67.8(3) . . ? N2 C25 O2 116.6(5) . . ? N2 C25 C16 128.6(6) . . ? O2 C25 C16 114.8(5) . . ? O2 C26 C27 105.1(4) . . ? O2 C26 H26A 110.7 . . ? C27 C26 H26A 110.7 . . ? O2 C26 H26B 110.7 . . ? C27 C26 H26B 110.7 . . ? H26A C26 H26B 108.8 . . ? N2 C27 C28 111.1(5) . . ? N2 C27 C26 101.0(4) . . ? C28 C27 C26 116.4(5) . . ? N2 C27 H27 109.3 . . ? C28 C27 H27 109.3 . . ? C26 C27 H27 109.3 . . ? C27 C28 C29 109.3(5) . . ? C27 C28 C30 112.8(5) . . ? C29 C28 C30 111.9(5) . . ? C27 C28 H28 107.6 . . ? C29 C28 H28 107.6 . . ? C30 C28 H28 107.6 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C36 117.4(6) . . ? C32 C31 C7 122.7(5) . . ? C36 C31 C7 119.9(5) . . ? C33 C32 C31 121.3(6) . . ? C33 C32 H32 119.4 . . ? C31 C32 H32 119.4 . . ? C32 C33 C34 120.5(6) . . ? C32 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C35 C34 C33 119.1(6) . . ? C35 C34 H34 120.4 . . ? C33 C34 H34 120.4 . . ? C36 C35 C34 120.4(6) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C31 121.3(6) . . ? C35 C36 H36 119.3 . . ? C31 C36 H36 119.3 . . ? C38 C37 C42 117.9(5) . . ? C38 C37 C8 119.5(5) . . ? C42 C37 C8 122.6(5) . . ? C39 C38 C37 121.3(6) . . ? C39 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C40 C39 C38 119.0(6) . . ? C40 C39 H39 120.5 . . ? C38 C39 H39 120.5 . . ? C41 C40 C39 121.0(6) . . ? C41 C40 H40 119.5 . . ? C39 C40 H40 119.5 . . ? C40 C41 C42 120.2(6) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C41 C42 C37 120.6(6) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? C48 C43 C44 117.1(5) . . ? C48 C43 C9 122.2(5) . . ? C44 C43 C9 120.8(5) . . ? C45 C44 C43 121.8(6) . . ? C45 C44 H44 119.1 . . ? C43 C44 H44 119.1 . . ? C44 C45 C46 120.7(6) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C45 C46 C47 119.1(6) . . ? C45 C46 H46 120.4 . . ? C47 C46 H46 120.4 . . ? C46 C47 C48 120.3(6) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C43 C48 C47 120.8(5) . . ? C43 C48 H48 119.6 . . ? C47 C48 H48 119.6 . . ? C54 C49 C50 117.2(6) . . ? C54 C49 C22 122.1(5) . . ? C50 C49 C22 120.5(5) . . ? C51 C50 C49 120.9(6) . . ? C51 C50 H50 119.6 . . ? C49 C50 H50 119.6 . . ? C52 C51 C50 120.7(6) . . ? C52 C51 H51 119.6 . . ? C50 C51 H51 119.6 . . ? C51 C52 C53 119.0(6) . . ? C51 C52 H52 120.5 . . ? C53 C52 H52 120.5 . . ? C54 C53 C52 120.6(6) . . ? C54 C53 H53 119.7 . . ? C52 C53 H53 119.7 . . ? C53 C54 C49 121.5(6) . . ? C53 C54 H54 119.2 . . ? C49 C54 H54 119.2 . . ? C60 C55 C56 117.2(5) . . ? C60 C55 C23 121.0(6) . . ? C56 C55 C23 121.8(5) . . ? C57 C56 C55 121.4(6) . . ? C57 C56 H56 119.3 . . ? C55 C56 H56 119.3 . . ? C56 C57 C58 120.3(7) . . ? C56 C57 H57 119.9 . . ? C58 C57 H57 119.9 . . ? C57 C58 C59 120.3(6) . . ? C57 C58 H58 119.9 . . ? C59 C58 H58 119.9 . . ? C58 C59 C60 118.5(6) . . ? C58 C59 H59 120.7 . . ? C60 C59 H59 120.7 . . ? C55 C60 C59 122.3(6) . . ? C55 C60 H60 118.8 . . ? C59 C60 H60 118.8 . . ? C66 C61 C62 117.0(6) . . ? C66 C61 C24 122.9(5) . . ? C62 C61 C24 119.9(5) . . ? C63 C62 C61 120.8(6) . . ? C63 C62 H62 119.6 . . ? C61 C62 H62 119.6 . . ? C64 C63 C62 120.8(6) . . ? C64 C63 H63 119.6 . . ? C62 C63 H63 119.6 . . ? C63 C64 C65 119.4(7) . . ? C63 C64 H64 120.3 . . ? C65 C64 H64 120.3 . . ? C64 C65 C66 120.8(7) . . ? C64 C65 H65 119.6 . . ? C66 C65 H65 119.6 . . ? C61 C66 C65 121.2(6) . . ? C61 C66 H66 119.4 . . ? C65 C66 H66 119.4 . . ? 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 C2 Pd1 N1 C10 1.6(4) . . . . ? Cl1 Pd1 N1 C10 179.7(4) . . . . ? C2 Pd1 N1 C12 175.3(6) . . . . ? Cl1 Pd1 N1 C12 -6.5(5) . . . . ? C2 Pd1 N2 C25 -102.7(5) . . . . ? Cl1 Pd1 N2 C25 79.1(5) . . . . ? C2 Pd1 N2 C27 74.6(4) . . . . ? Cl1 Pd1 N2 C27 -103.6(4) . . . . ? C8 Co1 C1 C10 60.6(6) . . . . ? C7 Co1 C1 C10 12.0(6) . . . . ? C9 Co1 C1 C10 80.3(11) . . . . ? C6 Co1 C1 C10 -28.4(8) . . . . ? C5 Co1 C1 C10 134.3(7) . . . . ? C4 Co1 C1 C10 172.5(6) . . . . ? C3 Co1 C1 C10 -143.6(6) . . . . ? C2 Co1 C1 C10 -105.7(6) . . . . ? C8 Co1 C1 C2 166.3(3) . . . . ? C7 Co1 C1 C2 117.7(3) . . . . ? C9 Co1 C1 C2 -174.0(8) . . . . ? C6 Co1 C1 C2 77.3(5) . . . . ? C5 Co1 C1 C2 -120.0(5) . . . . ? C4 Co1 C1 C2 -81.8(4) . . . . ? C3 Co1 C1 C2 -38.0(3) . . . . ? C8 Co1 C1 C5 -73.7(4) . . . . ? C7 Co1 C1 C5 -122.3(4) . . . . ? C9 Co1 C1 C5 -53.9(11) . . . . ? C6 Co1 C1 C5 -162.6(4) . . . . ? C4 Co1 C1 C5 38.2(4) . . . . ? C3 Co1 C1 C5 82.1(4) . . . . ? C2 Co1 C1 C5 120.0(5) . . . . ? C10 C1 C2 C3 -178.2(4) . . . . ? C5 C1 C2 C3 -1.0(6) . . . . ? Co1 C1 C2 C3 58.9(3) . . . . ? C10 C1 C2 Pd1 -3.1(6) . . . . ? C5 C1 C2 Pd1 174.0(4) . . . . ? Co1 C1 C2 Pd1 -126.0(3) . . . . ? C10 C1 C2 Co1 122.9(5) . . . . ? C5 C1 C2 Co1 -60.0(4) . . . . ? N2 Pd1 C2 C1 179.3(4) . . . . ? N1 Pd1 C2 C1 1.0(4) . . . . ? N2 Pd1 C2 C3 -8.0(6) . . . . ? N1 Pd1 C2 C3 173.6(6) . . . . ? N2 Pd1 C2 Co1 98.2(4) . . . . ? N1 Pd1 C2 Co1 -80.1(4) . . . . ? C8 Co1 C2 C1 -36.1(7) . . . . ? C7 Co1 C2 C1 -83.8(4) . . . . ? C9 Co1 C2 C1 176.5(5) . . . . ? C6 Co1 C2 C1 -136.8(3) . . . . ? C5 Co1 C2 C1 37.2(3) . . . . ? C4 Co1 C2 C1 80.4(4) . . . . ? C3 Co1 C2 C1 118.0(4) . . . . ? C8 Co1 C2 C3 -154.1(6) . . . . ? C7 Co1 C2 C3 158.2(3) . . . . ? C9 Co1 C2 C3 58.5(6) . . . . ? C6 Co1 C2 C3 105.2(3) . . . . ? C5 Co1 C2 C3 -80.8(3) . . . . ? C1 Co1 C2 C3 -118.0(4) . . . . ? C4 Co1 C2 C3 -37.6(4) . . . . ? C8 Co1 C2 Pd1 67.8(8) . . . . ? C7 Co1 C2 Pd1 20.0(6) . . . . ? C9 Co1 C2 Pd1 -79.7(7) . . . . ? C6 Co1 C2 Pd1 -33.0(6) . . . . ? C5 Co1 C2 Pd1 141.1(5) . . . . ? C1 Co1 C2 Pd1 103.8(6) . . . . ? C4 Co1 C2 Pd1 -175.8(5) . . . . ? C3 Co1 C2 Pd1 -138.2(6) . . . . ? C1 C2 C3 C4 1.3(6) . . . . ? Pd1 C2 C3 C4 -171.7(4) . . . . ? Co1 C2 C3 C4 59.6(3) . . . . ? C1 C2 C3 Co1 -58.2(4) . . . . ? Pd1 C2 C3 Co1 128.7(5) . . . . ? C8 Co1 C3 C4 39.3(7) . . . . ? C7 Co1 C3 C4 -172.6(6) . . . . ? C9 Co1 C3 C4 86.8(4) . . . . ? C6 Co1 C3 C4 138.7(4) . . . . ? C5 Co1 C3 C4 -37.3(3) . . . . ? C1 Co1 C3 C4 -81.3(4) . . . . ? C2 Co1 C3 C4 -119.1(5) . . . . ? C8 Co1 C3 C2 158.4(5) . . . . ? C7 Co1 C3 C2 -53.5(7) . . . . ? C9 Co1 C3 C2 -154.1(3) . . . . ? C6 Co1 C3 C2 -102.2(4) . . . . ? C5 Co1 C3 C2 81.8(4) . . . . ? C1 Co1 C3 C2 37.8(3) . . . . ? C4 Co1 C3 C2 119.1(5) . . . . ? C2 C3 C4 C5 -1.1(6) . . . . ? Co1 C3 C4 C5 59.8(4) . . . . ? C2 C3 C4 Co1 -60.9(4) . . . . ? C8 Co1 C4 C5 77.9(4) . . . . ? C7 Co1 C4 C5 51.8(8) . . . . ? C9 Co1 C4 C5 125.6(4) . . . . ? C6 Co1 C4 C5 163.2(4) . . . . ? C1 Co1 C4 C5 -38.7(3) . . . . ? C3 Co1 C4 C5 -119.1(5) . . . . ? C2 Co1 C4 C5 -81.8(4) . . . . ? C8 Co1 C4 C3 -163.1(3) . . . . ? C7 Co1 C4 C3 170.8(7) . . . . ? C9 Co1 C4 C3 -115.3(3) . . . . ? C6 Co1 C4 C3 -77.7(5) . . . . ? C5 Co1 C4 C3 119.1(5) . . . . ? C1 Co1 C4 C3 80.3(3) . . . . ? C2 Co1 C4 C3 37.2(3) . . . . ? C3 C4 C5 C1 0.5(6) . . . . ? Co1 C4 C5 C1 60.9(4) . . . . ? C3 C4 C5 Co1 -60.4(3) . . . . ? C10 C1 C5 C4 176.5(6) . . . . ? C2 C1 C5 C4 0.4(6) . . . . ? Co1 C1 C5 C4 -61.3(4) . . . . ? C10 C1 C5 Co1 -122.2(7) . . . . ? C2 C1 C5 Co1 61.7(4) . . . . ? C8 Co1 C5 C4 -118.7(4) . . . . ? C7 Co1 C5 C4 -162.2(3) . . . . ? C9 Co1 C5 C4 -78.0(4) . . . . ? C6 Co1 C5 C4 -125.3(12) . . . . ? C1 Co1 C5 C4 117.3(5) . . . . ? C3 Co1 C5 C4 37.6(3) . . . . ? C2 Co1 C5 C4 80.7(4) . . . . ? C8 Co1 C5 C1 124.0(4) . . . . ? C7 Co1 C5 C1 80.6(4) . . . . ? C9 Co1 C5 C1 164.8(4) . . . . ? C6 Co1 C5 C1 117.4(12) . . . . ? C4 Co1 C5 C1 -117.3(5) . . . . ? C3 Co1 C5 C1 -79.7(4) . . . . ? C2 Co1 C5 C1 -36.6(4) . . . . ? C8 Co1 C6 C9 48.8(3) . . . . ? C7 Co1 C6 C9 99.5(4) . . . . ? C5 Co1 C6 C9 56.0(13) . . . . ? C1 Co1 C6 C9 159.7(4) . . . . ? C4 Co1 C6 C9 -55.9(5) . . . . ? C3 Co1 C6 C9 -105.0(4) . . . . ? C2 Co1 C6 C9 -152.8(4) . . . . ? C8 Co1 C6 C21 175.6(7) . . . . ? C7 Co1 C6 C21 -133.8(7) . . . . ? C9 Co1 C6 C21 126.8(8) . . . . ? C5 Co1 C6 C21 -177.2(10) . . . . ? C1 Co1 C6 C21 -73.5(8) . . . . ? C4 Co1 C6 C21 70.9(7) . . . . ? C3 Co1 C6 C21 21.8(7) . . . . ? C2 Co1 C6 C21 -26.0(7) . . . . ? C8 Co1 C6 C7 -50.6(3) . . . . ? C9 Co1 C6 C7 -99.5(4) . . . . ? C5 Co1 C6 C7 -43.5(13) . . . . ? C1 Co1 C6 C7 60.2(5) . . . . ? C4 Co1 C6 C7 -155.4(4) . . . . ? C3 Co1 C6 C7 155.5(3) . . . . ? C2 Co1 C6 C7 107.7(4) . . . . ? C9 C6 C7 C31 169.2(6) . . . . ? C21 C6 C7 C31 12.7(11) . . . . ? Co1 C6 C7 C31 -124.7(7) . . . . ? C9 C6 C7 C8 0.8(4) . . . . ? C21 C6 C7 C8 -155.7(6) . . . . ? Co1 C6 C7 C8 66.8(3) . . . . ? C9 C6 C7 Co1 -66.1(3) . . . . ? C21 C6 C7 Co1 137.4(6) . . . . ? C8 Co1 C7 C31 -128.7(7) . . . . ? C9 Co1 C7 C31 -177.7(6) . . . . ? C6 Co1 C7 C31 133.6(7) . . . . ? C5 Co1 C7 C31 -56.3(6) . . . . ? C1 Co1 C7 C31 -12.8(6) . . . . ? C4 Co1 C7 C31 -95.6(9) . . . . ? C3 Co1 C7 C31 68.8(9) . . . . ? C2 Co1 C7 C31 30.3(6) . . . . ? C9 Co1 C7 C8 -49.0(3) . . . . ? C6 Co1 C7 C8 -97.7(4) . . . . ? C5 Co1 C7 C8 72.4(4) . . . . ? C1 Co1 C7 C8 116.0(3) . . . . ? C4 Co1 C7 C8 33.2(9) . . . . ? C3 Co1 C7 C8 -162.4(5) . . . . ? C2 Co1 C7 C8 159.1(3) . . . . ? C8 Co1 C7 C6 97.7(4) . . . . ? C9 Co1 C7 C6 48.7(3) . . . . ? C5 Co1 C7 C6 170.1(3) . . . . ? C1 Co1 C7 C6 -146.4(3) . . . . ? C4 Co1 C7 C6 130.8(7) . . . . ? C3 Co1 C7 C6 -64.7(7) . . . . ? C2 Co1 C7 C6 -103.2(4) . . . . ? C31 C7 C8 C9 -169.8(6) . . . . ? C6 C7 C8 C9 -0.8(4) . . . . ? Co1 C7 C8 C9 67.3(3) . . . . ? C31 C7 C8 C37 2.4(10) . . . . ? C6 C7 C8 C37 171.4(6) . . . . ? Co1 C7 C8 C37 -120.5(6) . . . . ? C31 C7 C8 Co1 122.9(6) . . . . ? C6 C7 C8 Co1 -68.1(3) . . . . ? C7 Co1 C8 C9 -98.9(4) . . . . ? C6 Co1 C8 C9 -48.6(3) . . . . ? C5 Co1 C8 C9 132.8(3) . . . . ? C1 Co1 C8 C9 172.9(3) . . . . ? C4 Co1 C8 C9 92.4(4) . . . . ? C3 Co1 C8 C9 64.3(6) . . . . ? C2 Co1 C8 C9 -160.3(5) . . . . ? C7 Co1 C8 C37 129.8(7) . . . . ? C9 Co1 C8 C37 -131.3(7) . . . . ? C6 Co1 C8 C37 -180.0(6) . . . . ? C5 Co1 C8 C37 1.5(6) . . . . ? C1 Co1 C8 C37 41.6(6) . . . . ? C4 Co1 C8 C37 -38.9(6) . . . . ? C3 Co1 C8 C37 -67.1(8) . . . . ? C2 Co1 C8 C37 68.3(9) . . . . ? C9 Co1 C8 C7 98.9(4) . . . . ? C6 Co1 C8 C7 50.2(3) . . . . ? C5 Co1 C8 C7 -128.3(3) . . . . ? C1 Co1 C8 C7 -88.2(4) . . . . ? C4 Co1 C8 C7 -168.7(3) . . . . ? C3 Co1 C8 C7 163.1(5) . . . . ? C2 Co1 C8 C7 -61.5(7) . . . . ? C37 C8 C9 C6 -171.3(6) . . . . ? C7 C8 C9 C6 0.8(4) . . . . ? Co1 C8 C9 C6 67.2(3) . . . . ? C37 C8 C9 C43 1.4(11) . . . . ? C7 C8 C9 C43 173.5(6) . . . . ? Co1 C8 C9 C43 -120.1(6) . . . . ? C37 C8 C9 Co1 121.5(7) . . . . ? C7 C8 C9 Co1 -66.4(3) . . . . ? C21 C6 C9 C8 157.7(6) . . . . ? C7 C6 C9 C8 -0.8(4) . . . . ? Co1 C6 C9 C8 -66.0(3) . . . . ? C21 C6 C9 C43 -14.8(10) . . . . ? C7 C6 C9 C43 -173.2(6) . . . . ? Co1 C6 C9 C43 121.5(7) . . . . ? C21 C6 C9 Co1 -136.3(6) . . . . ? C7 C6 C9 Co1 65.3(3) . . . . ? C7 Co1 C9 C8 50.3(3) . . . . ? C6 Co1 C9 C8 100.1(5) . . . . ? C5 Co1 C9 C8 -67.4(4) . . . . ? C1 Co1 C9 C8 -24.3(11) . . . . ? C4 Co1 C9 C8 -110.2(4) . . . . ? C3 Co1 C9 C8 -154.5(3) . . . . ? C2 Co1 C9 C8 164.7(4) . . . . ? C8 Co1 C9 C6 -100.1(4) . . . . ? C7 Co1 C9 C6 -49.8(3) . . . . ? C5 Co1 C9 C6 -167.6(4) . . . . ? C1 Co1 C9 C6 -124.5(9) . . . . ? C4 Co1 C9 C6 149.6(4) . . . . ? C3 Co1 C9 C6 105.3(4) . . . . ? C2 Co1 C9 C6 64.5(6) . . . . ? C8 Co1 C9 C43 128.1(6) . . . . ? C7 Co1 C9 C43 178.4(6) . . . . ? C6 Co1 C9 C43 -131.8(7) . . . . ? C5 Co1 C9 C43 60.6(6) . . . . ? C1 Co1 C9 C43 103.7(10) . . . . ? C4 Co1 C9 C43 17.9(6) . . . . ? C3 Co1 C9 C43 -26.5(6) . . . . ? C2 Co1 C9 C43 -67.3(7) . . . . ? C12 N1 C10 O1 0.3(7) . . . . ? Pd1 N1 C10 O1 175.7(3) . . . . ? C12 N1 C10 C1 -179.3(5) . . . . ? Pd1 N1 C10 C1 -3.9(7) . . . . ? C11 O1 C10 N1 -0.8(6) . . . . ? C11 O1 C10 C1 178.8(5) . . . . ? C2 C1 C10 N1 4.8(8) . . . . ? C5 C1 C10 N1 -171.3(6) . . . . ? Co1 C1 C10 N1 89.3(6) . . . . ? C2 C1 C10 O1 -174.8(5) . . . . ? C5 C1 C10 O1 9.1(11) . . . . ? Co1 C1 C10 O1 -90.3(7) . . . . ? C10 O1 C11 C12 1.0(6) . . . . ? C10 N1 C12 C13 -124.5(5) . . . . ? Pd1 N1 C12 C13 61.6(7) . . . . ? C10 N1 C12 C11 0.3(6) . . . . ? Pd1 N1 C12 C11 -173.6(4) . . . . ? O1 C11 C12 N1 -0.8(6) . . . . ? O1 C11 C12 C13 123.7(5) . . . . ? N1 C12 C13 C14 174.6(5) . . . . ? C11 C12 C13 C14 58.0(7) . . . . ? N1 C12 C13 C15 49.5(7) . . . . ? C11 C12 C13 C15 -67.1(7) . . . . ? C22 Co2 C16 C17 -94.0(4) . . . . ? C23 Co2 C16 C17 -46.3(6) . . . . ? C21 Co2 C16 C17 -145.5(4) . . . . ? C24 Co2 C16 C17 169.8(8) . . . . ? C18 Co2 C16 C17 37.9(4) . . . . ? C20 Co2 C16 C17 118.4(5) . . . . ? C19 Co2 C16 C17 81.0(4) . . . . ? C22 Co2 C16 C20 147.6(3) . . . . ? C23 Co2 C16 C20 -164.7(4) . . . . ? C21 Co2 C16 C20 96.1(4) . . . . ? C24 Co2 C16 C20 51.4(10) . . . . ? C17 Co2 C16 C20 -118.4(5) . . . . ? C18 Co2 C16 C20 -80.6(4) . . . . ? C19 Co2 C16 C20 -37.4(3) . . . . ? C22 Co2 C16 C25 24.5(6) . . . . ? C23 Co2 C16 C25 72.2(7) . . . . ? C21 Co2 C16 C25 -27.1(7) . . . . ? C24 Co2 C16 C25 -71.8(11) . . . . ? C17 Co2 C16 C25 118.4(7) . . . . ? C18 Co2 C16 C25 156.3(6) . . . . ? C20 Co2 C16 C25 -123.1(7) . . . . ? C19 Co2 C16 C25 -160.6(6) . . . . ? C20 C16 C17 C18 -0.1(6) . . . . ? C25 C16 C17 C18 176.2(5) . . . . ? Co2 C16 C17 C18 -60.7(4) . . . . ? C20 C16 C17 Co2 60.6(4) . . . . ? C25 C16 C17 Co2 -123.0(5) . . . . ? C22 Co2 C17 C18 -134.4(4) . . . . ? C23 Co2 C17 C18 -86.4(4) . . . . ? C21 Co2 C17 C18 -166.0(4) . . . . ? C24 Co2 C17 C18 -56.4(7) . . . . ? C16 Co2 C17 C18 118.0(5) . . . . ? C20 Co2 C17 C18 79.8(4) . . . . ? C19 Co2 C17 C18 36.8(3) . . . . ? C22 Co2 C17 C16 107.6(4) . . . . ? C23 Co2 C17 C16 155.6(3) . . . . ? C21 Co2 C17 C16 76.0(6) . . . . ? C24 Co2 C17 C16 -174.4(5) . . . . ? C18 Co2 C17 C16 -118.0(5) . . . . ? C20 Co2 C17 C16 -38.2(3) . . . . ? C19 Co2 C17 C16 -81.2(4) . . . . ? C16 C17 C18 C19 0.0(7) . . . . ? Co2 C17 C18 C19 -60.6(4) . . . . ? C16 C17 C18 Co2 60.5(4) . . . . ? C22 Co2 C18 C17 71.0(5) . . . . ? C23 Co2 C18 C17 109.0(4) . . . . ? C21 Co2 C18 C17 152.6(10) . . . . ? C24 Co2 C18 C17 154.1(3) . . . . ? C16 Co2 C18 C17 -38.4(3) . . . . ? C20 Co2 C18 C17 -82.8(4) . . . . ? C19 Co2 C18 C17 -120.0(5) . . . . ? C22 Co2 C18 C19 -168.9(3) . . . . ? C23 Co2 C18 C19 -131.0(3) . . . . ? C21 Co2 C18 C19 -87.4(11) . . . . ? C24 Co2 C18 C19 -85.9(4) . . . . ? C17 Co2 C18 C19 120.0(5) . . . . ? C16 Co2 C18 C19 81.6(4) . . . . ? C20 Co2 C18 C19 37.2(3) . . . . ? C17 C18 C19 C20 0.1(6) . . . . ? Co2 C18 C19 C20 -59.5(4) . . . . ? C17 C18 C19 Co2 59.6(4) . . . . ? C23 Co2 C19 C18 67.3(4) . . . . ? C21 Co2 C19 C18 158.6(3) . . . . ? C24 Co2 C19 C18 114.5(4) . . . . ? C17 Co2 C19 C18 -36.9(3) . . . . ? C16 Co2 C19 C18 -80.9(4) . . . . ? C20 Co2 C19 C18 -119.4(5) . . . . ? C23 Co2 C19 C20 -173.3(4) . . . . ? C21 Co2 C19 C20 -82.0(4) . . . . ? C24 Co2 C19 C20 -126.2(3) . . . . ? C17 Co2 C19 C20 82.4(4) . . . . ? C18 Co2 C19 C20 119.4(5) . . . . ? C16 Co2 C19 C20 38.4(3) . . . . ? C18 C19 C20 C16 -0.2(6) . . . . ? Co2 C19 C20 C16 -59.0(4) . . . . ? C18 C19 C20 Co2 58.8(4) . . . . ? C17 C16 C20 C19 0.1(6) . . . . ? C25 C16 C20 C19 -176.0(5) . . . . ? Co2 C16 C20 C19 60.0(4) . . . . ? C17 C16 C20 Co2 -59.9(4) . . . . ? C25 C16 C20 Co2 123.9(6) . . . . ? C22 Co2 C20 C19 178.3(5) . . . . ? C23 Co2 C20 C19 24.0(12) . . . . ? C21 Co2 C20 C19 129.2(4) . . . . ? C24 Co2 C20 C19 76.0(4) . . . . ? C17 Co2 C20 C19 -80.5(4) . . . . ? C18 Co2 C20 C19 -37.2(4) . . . . ? C16 Co2 C20 C19 -118.4(5) . . . . ? C22 Co2 C20 C16 -63.3(6) . . . . ? C23 Co2 C20 C16 142.4(10) . . . . ? C21 Co2 C20 C16 -112.4(4) . . . . ? C24 Co2 C20 C16 -165.6(3) . . . . ? C17 Co2 C20 C16 38.0(3) . . . . ? C18 Co2 C20 C16 81.2(4) . . . . ? C19 Co2 C20 C16 118.4(5) . . . . ? C9 C6 C21 C22 37.8(10) . . . . ? C7 C6 C21 C22 -173.7(6) . . . . ? Co1 C6 C21 C22 -65.1(9) . . . . ? C9 C6 C21 C24 -111.4(7) . . . . ? C7 C6 C21 C24 37.1(9) . . . . ? Co1 C6 C21 C24 145.7(5) . . . . ? C9 C6 C21 Co2 145.4(6) . . . . ? C7 C6 C21 Co2 -66.2(10) . . . . ? Co1 C6 C21 Co2 42.4(10) . . . . ? C23 Co2 C21 C22 -49.2(3) . . . . ? C24 Co2 C21 C22 -98.6(4) . . . . ? C17 Co2 C21 C22 44.1(5) . . . . ? C18 Co2 C21 C22 -96.8(12) . . . . ? C16 Co2 C21 C22 95.9(3) . . . . ? C20 Co2 C21 C22 144.9(3) . . . . ? C19 Co2 C21 C22 -167.9(3) . . . . ? C22 Co2 C21 C6 -133.5(8) . . . . ? C23 Co2 C21 C6 177.3(8) . . . . ? C24 Co2 C21 C6 127.9(9) . . . . ? C17 Co2 C21 C6 -89.4(9) . . . . ? C18 Co2 C21 C6 129.7(9) . . . . ? C16 Co2 C21 C6 -37.6(8) . . . . ? C20 Co2 C21 C6 11.4(8) . . . . ? C19 Co2 C21 C6 58.6(8) . . . . ? C22 Co2 C21 C24 98.6(4) . . . . ? C23 Co2 C21 C24 49.4(3) . . . . ? C17 Co2 C21 C24 142.7(4) . . . . ? C18 Co2 C21 C24 1.8(13) . . . . ? C16 Co2 C21 C24 -165.5(3) . . . . ? C20 Co2 C21 C24 -116.6(3) . . . . ? C19 Co2 C21 C24 -69.3(4) . . . . ? C6 C21 C22 C23 -157.9(6) . . . . ? C24 C21 C22 C23 -0.6(4) . . . . ? Co2 C21 C22 C23 66.2(3) . . . . ? C6 C21 C22 C49 11.6(11) . . . . ? C24 C21 C22 C49 168.9(6) . . . . ? Co2 C21 C22 C49 -124.3(7) . . . . ? C6 C21 C22 Co2 135.8(6) . . . . ? C24 C21 C22 Co2 -66.9(3) . . . . ? C23 Co2 C22 C21 100.1(4) . . . . ? C24 Co2 C22 C21 50.2(3) . . . . ? C17 Co2 C22 C21 -159.1(3) . . . . ? C18 Co2 C22 C21 159.2(3) . . . . ? C16 Co2 C22 C21 -113.8(3) . . . . ? C20 Co2 C22 C21 -71.7(5) . . . . ? C21 Co2 C22 C23 -100.1(4) . . . . ? C24 Co2 C22 C23 -49.9(3) . . . . ? C17 Co2 C22 C23 100.8(4) . . . . ? C18 Co2 C22 C23 59.1(5) . . . . ? C16 Co2 C22 C23 146.1(3) . . . . ? C20 Co2 C22 C23 -171.9(4) . . . . ? C23 Co2 C22 C49 -127.6(6) . . . . ? C21 Co2 C22 C49 132.3(6) . . . . ? C24 Co2 C22 C49 -177.5(6) . . . . ? C17 Co2 C22 C49 -26.8(6) . . . . ? C18 Co2 C22 C49 -68.5(6) . . . . ? C16 Co2 C22 C49 18.5(6) . . . . ? C20 Co2 C22 C49 60.6(7) . . . . ? C21 C22 C23 C55 173.9(6) . . . . ? C49 C22 C23 C55 3.9(11) . . . . ? Co2 C22 C23 C55 -119.1(7) . . . . ? C21 C22 C23 C24 0.6(4) . . . . ? C49 C22 C23 C24 -169.4(6) . . . . ? Co2 C22 C23 C24 67.6(3) . . . . ? C21 C22 C23 Co2 -66.9(3) . . . . ? C49 C22 C23 Co2 123.0(6) . . . . ? C21 Co2 C23 C22 48.8(3) . . . . ? C24 Co2 C23 C22 98.6(4) . . . . ? C17 Co2 C23 C22 -100.3(4) . . . . ? C18 Co2 C23 C22 -142.1(4) . . . . ? C16 Co2 C23 C22 -69.2(5) . . . . ? C20 Co2 C23 C22 160.8(10) . . . . ? C19 Co2 C23 C22 -179.9(4) . . . . ? C22 Co2 C23 C55 132.7(7) . . . . ? C21 Co2 C23 C55 -178.5(6) . . . . ? C24 Co2 C23 C55 -128.7(6) . . . . ? C17 Co2 C23 C55 32.4(6) . . . . ? C18 Co2 C23 C55 -9.4(6) . . . . ? C16 Co2 C23 C55 63.4(7) . . . . ? C20 Co2 C23 C55 -66.5(13) . . . . ? C19 Co2 C23 C55 -47.2(6) . . . . ? C22 Co2 C23 C24 -98.6(4) . . . . ? C21 Co2 C23 C24 -49.8(3) . . . . ? C17 Co2 C23 C24 161.1(3) . . . . ? C18 Co2 C23 C24 119.4(3) . . . . ? C16 Co2 C23 C24 -167.8(4) . . . . ? C20 Co2 C23 C24 62.2(11) . . . . ? C19 Co2 C23 C24 81.5(4) . . . . ? C22 C23 C24 C61 173.6(6) . . . . ? C55 C23 C24 C61 -0.1(10) . . . . ? Co2 C23 C24 C61 -119.7(6) . . . . ? C22 C23 C24 C21 -0.6(4) . . . . ? C55 C23 C24 C21 -174.3(6) . . . . ? Co2 C23 C24 C21 66.0(3) . . . . ? C22 C23 C24 Co2 -66.7(3) . . . . ? C55 C23 C24 Co2 119.6(6) . . . . ? C22 C21 C24 C61 -173.2(6) . . . . ? C6 C21 C24 C61 -14.4(10) . . . . ? Co2 C21 C24 C61 120.6(7) . . . . ? C22 C21 C24 C23 0.6(4) . . . . ? C6 C21 C24 C23 159.5(5) . . . . ? Co2 C21 C24 C23 -65.5(3) . . . . ? C22 C21 C24 Co2 66.2(3) . . . . ? C6 C21 C24 Co2 -135.0(5) . . . . ? C22 Co2 C24 C61 177.8(6) . . . . ? C23 Co2 C24 C61 128.0(6) . . . . ? C21 Co2 C24 C61 -132.7(6) . . . . ? C17 Co2 C24 C61 86.7(7) . . . . ? C18 Co2 C24 C61 47.8(6) . . . . ? C16 Co2 C24 C61 -78.3(10) . . . . ? C20 Co2 C24 C61 -37.1(6) . . . . ? C19 Co2 C24 C61 4.6(5) . . . . ? C22 Co2 C24 C23 49.8(3) . . . . ? C21 Co2 C24 C23 99.3(4) . . . . ? C17 Co2 C24 C23 -41.3(6) . . . . ? C18 Co2 C24 C23 -80.2(4) . . . . ? C16 Co2 C24 C23 153.7(8) . . . . ? C20 Co2 C24 C23 -165.1(3) . . . . ? C19 Co2 C24 C23 -123.4(3) . . . . ? C22 Co2 C24 C21 -49.5(3) . . . . ? C23 Co2 C24 C21 -99.3(4) . . . . ? C17 Co2 C24 C21 -140.5(5) . . . . ? C18 Co2 C24 C21 -179.5(4) . . . . ? C16 Co2 C24 C21 54.4(10) . . . . ? C20 Co2 C24 C21 95.6(4) . . . . ? C19 Co2 C24 C21 137.3(4) . . . . ? C27 N2 C25 O2 -4.9(7) . . . . ? Pd1 N2 C25 O2 172.7(4) . . . . ? C27 N2 C25 C16 172.3(5) . . . . ? Pd1 N2 C25 C16 -10.1(9) . . . . ? C26 O2 C25 N2 -8.1(7) . . . . ? C26 O2 C25 C16 174.4(5) . . . . ? C17 C16 C25 N2 -175.6(6) . . . . ? C20 C16 C25 N2 -0.1(10) . . . . ? Co2 C16 C25 N2 94.3(7) . . . . ? C17 C16 C25 O2 1.6(8) . . . . ? C20 C16 C25 O2 177.2(5) . . . . ? Co2 C16 C25 O2 -88.5(6) . . . . ? C25 O2 C26 C27 17.1(6) . . . . ? C25 N2 C27 C28 -109.2(5) . . . . ? Pd1 N2 C27 C28 72.9(5) . . . . ? C25 N2 C27 C26 14.9(6) . . . . ? Pd1 N2 C27 C26 -162.9(4) . . . . ? O2 C26 C27 N2 -18.8(5) . . . . ? O2 C26 C27 C28 101.5(5) . . . . ? N2 C27 C28 C29 -171.5(5) . . . . ? C26 C27 C28 C29 73.6(6) . . . . ? N2 C27 C28 C30 63.4(7) . . . . ? C26 C27 C28 C30 -51.4(7) . . . . ? C8 C7 C31 C32 -154.7(6) . . . . ? C6 C7 C31 C32 41.3(9) . . . . ? Co1 C7 C31 C32 -59.3(7) . . . . ? C8 C7 C31 C36 25.8(9) . . . . ? C6 C7 C31 C36 -138.2(6) . . . . ? Co1 C7 C31 C36 121.3(5) . . . . ? C36 C31 C32 C33 -0.1(8) . . . . ? C7 C31 C32 C33 -179.6(5) . . . . ? C31 C32 C33 C34 -0.5(9) . . . . ? C32 C33 C34 C35 0.6(8) . . . . ? C33 C34 C35 C36 -0.1(8) . . . . ? C34 C35 C36 C31 -0.5(8) . . . . ? C32 C31 C36 C35 0.6(8) . . . . ? C7 C31 C36 C35 -179.9(5) . . . . ? C9 C8 C37 C38 30.3(9) . . . . ? C7 C8 C37 C38 -138.6(6) . . . . ? Co1 C8 C37 C38 126.9(5) . . . . ? C9 C8 C37 C42 -151.1(6) . . . . ? C7 C8 C37 C42 39.9(9) . . . . ? Co1 C8 C37 C42 -54.5(8) . . . . ? C42 C37 C38 C39 0.9(8) . . . . ? C8 C37 C38 C39 179.5(5) . . . . ? C37 C38 C39 C40 0.8(9) . . . . ? C38 C39 C40 C41 -1.7(9) . . . . ? C39 C40 C41 C42 0.9(9) . . . . ? C40 C41 C42 C37 0.8(9) . . . . ? C38 C37 C42 C41 -1.6(8) . . . . ? C8 C37 C42 C41 179.8(5) . . . . ? C8 C9 C43 C48 -139.6(6) . . . . ? C6 C9 C43 C48 30.1(10) . . . . ? Co1 C9 C43 C48 127.3(5) . . . . ? C8 C9 C43 C44 39.8(9) . . . . ? C6 C9 C43 C44 -150.5(6) . . . . ? Co1 C9 C43 C44 -53.3(8) . . . . ? C48 C43 C44 C45 -2.5(10) . . . . ? C9 C43 C44 C45 178.0(6) . . . . ? C43 C44 C45 C46 -2.2(10) . . . . ? C44 C45 C46 C47 4.1(10) . . . . ? C45 C46 C47 C48 -1.2(10) . . . . ? C44 C43 C48 C47 5.4(9) . . . . ? C9 C43 C48 C47 -175.2(6) . . . . ? C46 C47 C48 C43 -3.6(10) . . . . ? C21 C22 C49 C54 -149.8(6) . . . . ? C23 C22 C49 C54 15.9(10) . . . . ? Co2 C22 C49 C54 110.9(6) . . . . ? C21 C22 C49 C50 24.7(10) . . . . ? C23 C22 C49 C50 -169.6(6) . . . . ? Co2 C22 C49 C50 -74.6(7) . . . . ? C54 C49 C50 C51 -0.6(9) . . . . ? C22 C49 C50 C51 -175.4(6) . . . . ? C49 C50 C51 C52 1.8(10) . . . . ? C50 C51 C52 C53 -1.7(9) . . . . ? C51 C52 C53 C54 0.6(9) . . . . ? C52 C53 C54 C49 0.6(9) . . . . ? C50 C49 C54 C53 -0.5(9) . . . . ? C22 C49 C54 C53 174.2(5) . . . . ? C22 C23 C55 C60 -134.8(7) . . . . ? C24 C23 C55 C60 36.0(9) . . . . ? Co2 C23 C55 C60 129.9(5) . . . . ? C22 C23 C55 C56 45.1(9) . . . . ? C24 C23 C55 C56 -144.1(6) . . . . ? Co2 C23 C55 C56 -50.2(8) . . . . ? C60 C55 C56 C57 -2.9(9) . . . . ? C23 C55 C56 C57 177.2(5) . . . . ? C55 C56 C57 C58 1.0(10) . . . . ? C56 C57 C58 C59 1.2(10) . . . . ? C57 C58 C59 C60 -1.3(9) . . . . ? C56 C55 C60 C59 2.7(9) . . . . ? C23 C55 C60 C59 -177.4(5) . . . . ? C58 C59 C60 C55 -0.7(9) . . . . ? C23 C24 C61 C66 -145.1(6) . . . . ? C21 C24 C61 C66 26.4(10) . . . . ? Co2 C24 C61 C66 122.5(5) . . . . ? C23 C24 C61 C62 29.3(9) . . . . ? C21 C24 C61 C62 -159.2(6) . . . . ? Co2 C24 C61 C62 -63.1(7) . . . . ? C66 C61 C62 C63 0.8(8) . . . . ? C24 C61 C62 C63 -173.9(5) . . . . ? C61 C62 C63 C64 -1.4(9) . . . . ? C62 C63 C64 C65 0.4(9) . . . . ? C63 C64 C65 C66 1.2(9) . . . . ? C62 C61 C66 C65 0.8(8) . . . . ? C24 C61 C66 C65 175.4(5) . . . . ? C64 C65 C66 C61 -1.9(9) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.024 _refine_diff_density_min -0.666 _refine_diff_density_rms 0.092 #===END # Attachment '6.cif' ##Crystallographic data of 6 data_6 #TrackingRef '6.cif' _database_code_depnum_ccdc_archive 'CCDC 803902' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H46 Co2 N2 O2' _chemical_formula_sum 'C60 H46 Co2 N2 O2' _chemical_formula_weight 944.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.876(3) _cell_length_b 11.351(4) _cell_length_c 11.373(4) _cell_angle_alpha 84.505(6) _cell_angle_beta 63.090(5) _cell_angle_gamma 62.221(5) _cell_volume 1095.9(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3215 _cell_measurement_theta_min 0.878 _cell_measurement_theta_max 0.924 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.247 _exptl_crystal_size_mid 0.134 _exptl_crystal_size_min 0.098 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 490.0 _exptl_absorpt_coefficient_mu 0.807 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.878 _exptl_absorpt_correction_T_max 0.921 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 10677 _diffrn_reflns_av_R_equivalents 0.0706 _diffrn_reflns_av_sigmaI/netI 0.0731 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3867 _reflns_number_gt 3215 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^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 3856 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0721 _refine_ls_R_factor_gt 0.0553 _refine_ls_wR_factor_ref 0.1166 _refine_ls_wR_factor_gt 0.1093 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _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 0.58822(5) 0.63939(4) 0.56807(4) 0.03023(17) Uani 1 1 d . . . O1 O 0.9920(3) 0.3612(3) 0.2895(3) 0.0688(8) Uani 1 1 d . . . N1 N 0.9479(3) 0.2765(3) 0.4819(3) 0.0480(8) Uani 1 1 d . . . C1 C 0.8318(4) 0.5159(4) 0.4927(4) 0.0377(8) Uani 1 1 d . . . C2 C 0.7587(4) 0.5478(4) 0.6322(4) 0.0419(9) Uani 1 1 d . . . H2 H 0.7619 0.4831 0.6958 0.050 Uiso 1 1 calc R . . C3 C 0.6821(4) 0.6898(4) 0.6643(4) 0.0492(10) Uani 1 1 d . . . H3 H 0.6248 0.7409 0.7537 0.059 Uiso 1 1 calc R . . C4 C 0.7074(4) 0.7438(4) 0.5431(4) 0.0474(10) Uani 1 1 d . . . H4 H 0.6699 0.8396 0.5342 0.057 Uiso 1 1 calc R . . C5 C 0.7992(4) 0.6369(4) 0.4373(4) 0.0401(9) Uani 1 1 d . . . H5 H 0.8356 0.6450 0.3423 0.048 Uiso 1 1 calc R . . C6 C 0.4672(3) 0.5653(3) 0.5346(3) 0.0264(7) Uani 1 1 d . . . C7 C 0.3974(4) 0.6200(3) 0.6744(3) 0.0318(8) Uani 1 1 d . . . C8 C 0.3608(4) 0.7553(3) 0.6376(3) 0.0338(8) Uani 1 1 d . . . C9 C 0.4337(4) 0.7010(3) 0.4973(3) 0.0326(8) Uani 1 1 d . . . C10 C 0.9265(4) 0.3788(4) 0.4207(4) 0.0440(9) Uani 1 1 d . . . C11 C 1.0692(5) 0.2162(4) 0.2505(5) 0.0784(15) Uani 1 1 d . . . H11A H 1.1791 0.1821 0.1872 0.094 Uiso 1 1 calc R . . H11B H 1.0190 0.1932 0.2111 0.094 Uiso 1 1 calc R . . C12 C 1.0499(5) 0.1603(4) 0.3804(5) 0.0731(14) Uani 1 1 d . . . H12A H 1.0033 0.1020 0.3945 0.088 Uiso 1 1 calc R . . H12B H 1.1504 0.1096 0.3804 0.088 Uiso 1 1 calc R . . C13 C 0.3431(4) 0.5695(3) 0.8019(3) 0.0322(8) Uani 1 1 d . . . C14 C 0.2601(4) 0.4995(3) 0.8223(4) 0.0403(9) Uani 1 1 d . . . H14 H 0.2420 0.4834 0.7545 0.048 Uiso 1 1 calc R . . C15 C 0.2045(4) 0.4537(4) 0.9424(4) 0.0480(10) Uani 1 1 d . . . H15 H 0.1494 0.4071 0.9544 0.058 Uiso 1 1 calc R . . C16 C 0.2292(4) 0.4757(4) 1.0436(4) 0.0508(10) Uani 1 1 d . . . H16 H 0.1911 0.4449 1.1243 0.061 Uiso 1 1 calc R . . C17 C 0.3112(5) 0.5442(4) 1.0244(4) 0.0518(10) Uani 1 1 d . . . H17 H 0.3278 0.5606 1.0931 0.062 Uiso 1 1 calc R . . C18 C 0.3692(4) 0.5890(4) 0.9047(3) 0.0418(9) Uani 1 1 d . . . H18 H 0.4269 0.6330 0.8930 0.050 Uiso 1 1 calc R . . C19 C 0.2611(4) 0.8912(3) 0.7133(4) 0.0393(9) Uani 1 1 d . . . C20 C 0.2418(5) 0.9176(4) 0.8376(4) 0.0592(11) Uani 1 1 d . . . H20 H 0.2960 0.8483 0.8741 0.071 Uiso 1 1 calc R . . C21 C 0.1420(5) 1.0470(5) 0.9097(5) 0.0715(13) Uani 1 1 d . . . H21 H 0.1301 1.0635 0.9937 0.086 Uiso 1 1 calc R . . C22 C 0.0618(5) 1.1493(4) 0.8572(6) 0.0728(15) Uani 1 1 d . . . H22 H -0.0041 1.2356 0.9052 0.087 Uiso 1 1 calc R . . C23 C 0.0783(5) 1.1250(4) 0.7342(5) 0.0658(13) Uani 1 1 d . . . H23 H 0.0230 1.1947 0.6987 0.079 Uiso 1 1 calc R . . C24 C 0.1771(4) 0.9971(4) 0.6624(4) 0.0510(10) Uani 1 1 d . . . H24 H 0.1877 0.9816 0.5787 0.061 Uiso 1 1 calc R . . C25 C 0.4364(4) 0.7645(3) 0.3777(3) 0.0330(8) Uani 1 1 d . . . C26 C 0.4997(4) 0.8515(3) 0.3324(4) 0.0472(10) Uani 1 1 d . . . H26 H 0.5423 0.8710 0.3779 0.057 Uiso 1 1 calc R . . C27 C 0.4996(5) 0.9093(4) 0.2194(4) 0.0562(11) Uani 1 1 d . . . H27 H 0.5447 0.9655 0.1884 0.067 Uiso 1 1 calc R . . C28 C 0.4344(5) 0.8850(4) 0.1535(4) 0.0606(12) Uani 1 1 d . . . H28 H 0.4345 0.9248 0.0781 0.073 Uiso 1 1 calc R . . C29 C 0.3685(5) 0.8015(4) 0.1982(4) 0.0537(10) Uani 1 1 d . . . H29 H 0.3231 0.7853 0.1535 0.064 Uiso 1 1 calc R . . C30 C 0.3694(4) 0.7413(3) 0.3096(3) 0.0417(9) Uani 1 1 d . . . H30 H 0.3247 0.6846 0.3392 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 0.0299(3) 0.0315(3) 0.0330(3) 0.00220(19) -0.0147(2) -0.0168(2) O1 0.066(2) 0.066(2) 0.061(2) -0.0010(16) -0.0305(17) -0.0182(17) N1 0.0424(19) 0.0326(18) 0.055(2) 0.0123(16) -0.0143(16) -0.0165(16) C1 0.0277(18) 0.045(2) 0.044(2) 0.0068(18) -0.0171(17) -0.0201(17) C2 0.038(2) 0.054(2) 0.041(2) 0.0113(18) -0.0239(18) -0.0235(19) C3 0.043(2) 0.063(3) 0.050(2) -0.008(2) -0.0208(19) -0.029(2) C4 0.050(2) 0.042(2) 0.067(3) 0.008(2) -0.031(2) -0.031(2) C5 0.038(2) 0.051(2) 0.041(2) 0.0083(18) -0.0177(18) -0.0284(19) C6 0.0274(17) 0.0289(17) 0.0277(18) 0.0072(14) -0.0142(14) -0.0162(15) C7 0.0297(18) 0.0317(19) 0.035(2) 0.0034(15) -0.0159(16) -0.0144(15) C8 0.0335(19) 0.0297(19) 0.040(2) 0.0028(16) -0.0166(16) -0.0159(16) C9 0.0312(18) 0.0301(19) 0.040(2) 0.0057(15) -0.0176(16) -0.0165(16) C10 0.028(2) 0.053(3) 0.051(3) -0.001(2) -0.0177(19) -0.0191(19) C11 0.065(3) 0.062(3) 0.085(4) -0.027(3) -0.029(3) -0.012(3) C12 0.060(3) 0.050(3) 0.111(4) 0.007(3) -0.043(3) -0.023(2) C13 0.0254(17) 0.0309(18) 0.0337(19) 0.0009(15) -0.0111(15) -0.0103(15) C14 0.037(2) 0.046(2) 0.044(2) 0.0101(18) -0.0221(18) -0.0216(18) C15 0.037(2) 0.050(2) 0.055(3) 0.014(2) -0.0168(19) -0.0246(19) C16 0.041(2) 0.055(3) 0.041(2) 0.014(2) -0.0119(19) -0.020(2) C17 0.061(3) 0.065(3) 0.034(2) 0.0114(19) -0.024(2) -0.032(2) C18 0.046(2) 0.049(2) 0.039(2) 0.0078(17) -0.0214(18) -0.0279(19) C19 0.0330(19) 0.034(2) 0.046(2) 0.0000(17) -0.0109(17) -0.0184(17) C20 0.058(3) 0.043(2) 0.058(3) -0.010(2) -0.023(2) -0.011(2) C21 0.070(3) 0.064(3) 0.066(3) -0.022(3) -0.021(3) -0.025(3) C22 0.051(3) 0.035(3) 0.094(4) -0.020(3) -0.006(3) -0.014(2) C23 0.047(3) 0.029(2) 0.087(4) 0.008(2) -0.013(2) -0.010(2) C24 0.044(2) 0.043(2) 0.057(3) 0.005(2) -0.015(2) -0.021(2) C25 0.0299(18) 0.0290(18) 0.0348(19) 0.0056(15) -0.0129(16) -0.0124(15) C26 0.052(2) 0.039(2) 0.059(3) 0.0158(19) -0.028(2) -0.028(2) C27 0.060(3) 0.041(2) 0.063(3) 0.023(2) -0.021(2) -0.030(2) C28 0.069(3) 0.045(3) 0.057(3) 0.024(2) -0.030(2) -0.021(2) C29 0.064(3) 0.050(2) 0.053(3) 0.013(2) -0.037(2) -0.023(2) C30 0.046(2) 0.039(2) 0.046(2) 0.0115(18) -0.0255(19) -0.0222(18) _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 C8 1.967(3) . ? Co1 C7 1.980(3) . ? Co1 C9 1.996(3) . ? Co1 C6 2.032(3) . ? Co1 C4 2.049(3) . ? Co1 C3 2.060(3) . ? Co1 C2 2.081(3) . ? Co1 C5 2.083(3) . ? Co1 C1 2.105(3) . ? O1 C10 1.318(4) . ? O1 C11 1.458(5) . ? N1 C10 1.275(4) . ? N1 C12 1.440(5) . ? C1 C2 1.407(5) . ? C1 C5 1.412(5) . ? C1 C10 1.463(5) . ? C2 C3 1.418(5) . ? C2 H2 0.9800 . ? C3 C4 1.416(5) . ? C3 H3 0.9800 . ? C4 C5 1.407(5) . ? C4 H4 0.9800 . ? C5 H5 0.9800 . ? C6 C6 1.434(6) 2_666 ? C6 C7 1.466(4) . ? C6 C9 1.474(4) . ? C7 C8 1.466(4) . ? C7 C13 1.470(4) . ? C8 C9 1.463(4) . ? C8 C19 1.466(4) . ? C9 C25 1.472(4) . ? C11 C12 1.514(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C18 1.381(4) . ? C13 C14 1.394(4) . ? C14 C15 1.383(5) . ? C14 H14 0.9300 . ? C15 C16 1.362(5) . ? C15 H15 0.9300 . ? C16 C17 1.373(5) . ? C16 H16 0.9300 . ? C17 C18 1.378(5) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.373(5) . ? C19 C24 1.392(5) . ? C20 C21 1.396(5) . ? C20 H20 0.9300 . ? C21 C22 1.364(6) . ? C21 H21 0.9300 . ? C22 C23 1.366(6) . ? C22 H22 0.9300 . ? C23 C24 1.381(5) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.390(4) . ? C25 C26 1.390(4) . ? C26 C27 1.385(5) . ? C26 H26 0.9300 . ? C27 C28 1.358(6) . ? C27 H27 0.9300 . ? C28 C29 1.372(5) . ? C28 H28 0.9300 . ? C29 C30 1.382(5) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? 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 C8 Co1 C7 43.60(13) . . ? C8 Co1 C9 43.33(13) . . ? C7 Co1 C9 63.06(13) . . ? C8 Co1 C6 62.36(13) . . ? C7 Co1 C6 42.84(12) . . ? C9 Co1 C6 42.93(12) . . ? C8 Co1 C4 113.49(15) . . ? C7 Co1 C4 148.32(14) . . ? C9 Co1 C4 119.18(14) . . ? C6 Co1 C4 159.59(14) . . ? C8 Co1 C3 113.57(14) . . ? C7 Co1 C3 119.42(14) . . ? C9 Co1 C3 148.05(15) . . ? C6 Co1 C3 159.81(14) . . ? C4 Co1 C3 40.31(14) . . ? C8 Co1 C2 141.00(14) . . ? C7 Co1 C2 114.76(14) . . ? C9 Co1 C2 171.90(13) . . ? C6 Co1 C2 129.78(13) . . ? C4 Co1 C2 67.11(15) . . ? C3 Co1 C2 40.05(14) . . ? C8 Co1 C5 140.31(14) . . ? C7 Co1 C5 171.85(13) . . ? C9 Co1 C5 114.32(14) . . ? C6 Co1 C5 129.65(13) . . ? C4 Co1 C5 39.81(14) . . ? C3 Co1 C5 67.21(15) . . ? C2 Co1 C5 66.66(14) . . ? C8 Co1 C1 179.68(15) . . ? C7 Co1 C1 136.65(14) . . ? C9 Co1 C1 136.44(14) . . ? C6 Co1 C1 117.66(13) . . ? C4 Co1 C1 66.37(14) . . ? C3 Co1 C1 66.53(14) . . ? C2 Co1 C1 39.27(13) . . ? C5 Co1 C1 39.41(13) . . ? C10 O1 C11 105.0(3) . . ? C10 N1 C12 106.1(3) . . ? C2 C1 C5 108.5(3) . . ? C2 C1 C10 124.4(3) . . ? C5 C1 C10 127.1(3) . . ? C2 C1 Co1 69.47(19) . . ? C5 C1 Co1 69.45(19) . . ? C10 C1 Co1 127.5(2) . . ? C1 C2 C3 108.0(3) . . ? C1 C2 Co1 71.3(2) . . ? C3 C2 Co1 69.2(2) . . ? C1 C2 H2 126.0 . . ? C3 C2 H2 126.0 . . ? Co1 C2 H2 126.0 . . ? C4 C3 C2 107.3(3) . . ? C4 C3 Co1 69.4(2) . . ? C2 C3 Co1 70.79(19) . . ? C4 C3 H3 126.3 . . ? C2 C3 H3 126.3 . . ? Co1 C3 H3 126.3 . . ? C5 C4 C3 108.6(3) . . ? C5 C4 Co1 71.37(19) . . ? C3 C4 Co1 70.2(2) . . ? C5 C4 H4 125.7 . . ? C3 C4 H4 125.7 . . ? Co1 C4 H4 125.7 . . ? C4 C5 C1 107.5(3) . . ? C4 C5 Co1 68.81(19) . . ? C1 C5 Co1 71.14(19) . . ? C4 C5 H5 126.2 . . ? C1 C5 H5 126.2 . . ? Co1 C5 H5 126.2 . . ? C6 C6 C7 134.4(4) 2_666 . ? C6 C6 C9 135.5(4) 2_666 . ? C7 C6 C9 90.0(2) . . ? C6 C6 Co1 125.7(3) 2_666 . ? C7 C6 Co1 66.69(16) . . ? C9 C6 Co1 67.23(16) . . ? C6 C7 C8 89.9(2) . . ? C6 C7 C13 134.3(3) . . ? C8 C7 C13 133.4(3) . . ? C6 C7 Co1 70.48(17) . . ? C8 C7 Co1 67.73(18) . . ? C13 C7 Co1 131.8(2) . . ? C9 C8 C19 134.3(3) . . ? C9 C8 C7 90.4(2) . . ? C19 C8 C7 134.0(3) . . ? C9 C8 Co1 69.39(18) . . ? C19 C8 Co1 129.2(2) . . ? C7 C8 Co1 68.67(18) . . ? C8 C9 C25 132.9(3) . . ? C8 C9 C6 89.7(2) . . ? C25 C9 C6 136.1(3) . . ? C8 C9 Co1 67.28(18) . . ? C25 C9 Co1 129.6(2) . . ? C6 C9 Co1 69.84(17) . . ? N1 C10 O1 119.6(4) . . ? N1 C10 C1 121.5(4) . . ? O1 C10 C1 118.9(4) . . ? O1 C11 C12 103.7(3) . . ? O1 C11 H11A 111.0 . . ? C12 C11 H11A 111.0 . . ? O1 C11 H11B 111.0 . . ? C12 C11 H11B 111.0 . . ? H11A C11 H11B 109.0 . . ? N1 C12 C11 105.1(3) . . ? N1 C12 H12A 110.7 . . ? C11 C12 H12A 110.7 . . ? N1 C12 H12B 110.7 . . ? C11 C12 H12B 110.7 . . ? H12A C12 H12B 108.8 . . ? C18 C13 C14 117.6(3) . . ? C18 C13 C7 123.0(3) . . ? C14 C13 C7 119.5(3) . . ? C15 C14 C13 120.6(3) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C16 C15 C14 121.0(4) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 118.8(4) . . ? C15 C16 H16 120.6 . . ? C17 C16 H16 120.6 . . ? C16 C17 C18 121.0(4) . . ? C16 C17 H17 119.5 . . ? C18 C17 H17 119.5 . . ? C17 C18 C13 121.0(3) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? C20 C19 C24 117.9(3) . . ? C20 C19 C8 121.9(3) . . ? C24 C19 C8 120.2(3) . . ? C19 C20 C21 120.8(4) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C22 C21 C20 120.1(4) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 120.0(4) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C24 120.1(4) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 121.1(4) . . ? C23 C24 H24 119.5 . . ? C19 C24 H24 119.5 . . ? C30 C25 C26 118.3(3) . . ? C30 C25 C9 119.7(3) . . ? C26 C25 C9 122.0(3) . . ? C27 C26 C25 120.1(4) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 120.9(4) . . ? C28 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C27 C28 C29 119.9(4) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C28 C29 C30 120.1(4) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C29 C30 C25 120.7(3) . . ? C29 C30 H30 119.7 . . ? C25 C30 H30 119.7 . . ? 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 C7 Co1 C1 C2 -70.6(3) . . . . ? C9 Co1 C1 C2 -169.6(2) . . . . ? C6 Co1 C1 C2 -120.0(2) . . . . ? C4 Co1 C1 C2 82.2(2) . . . . ? C3 Co1 C1 C2 38.1(2) . . . . ? C5 Co1 C1 C2 120.2(3) . . . . ? C7 Co1 C1 C5 169.2(2) . . . . ? C9 Co1 C1 C5 70.2(3) . . . . ? C6 Co1 C1 C5 119.8(2) . . . . ? C4 Co1 C1 C5 -38.0(2) . . . . ? C3 Co1 C1 C5 -82.1(2) . . . . ? C2 Co1 C1 C5 -120.2(3) . . . . ? C7 Co1 C1 C10 47.6(4) . . . . ? C9 Co1 C1 C10 -51.4(4) . . . . ? C6 Co1 C1 C10 -1.8(4) . . . . ? C4 Co1 C1 C10 -159.6(4) . . . . ? C3 Co1 C1 C10 156.2(4) . . . . ? C2 Co1 C1 C10 118.2(4) . . . . ? C5 Co1 C1 C10 -121.6(4) . . . . ? C5 C1 C2 C3 -1.1(4) . . . . ? C10 C1 C2 C3 178.3(3) . . . . ? Co1 C1 C2 C3 -59.7(2) . . . . ? C5 C1 C2 Co1 58.6(2) . . . . ? C10 C1 C2 Co1 -122.1(3) . . . . ? C8 Co1 C2 C1 -179.7(2) . . . . ? C7 Co1 C2 C1 134.5(2) . . . . ? C6 Co1 C2 C1 86.3(2) . . . . ? C4 Co1 C2 C1 -80.2(2) . . . . ? C3 Co1 C2 C1 -118.5(3) . . . . ? C5 Co1 C2 C1 -36.7(2) . . . . ? C8 Co1 C2 C3 -61.2(3) . . . . ? C7 Co1 C2 C3 -107.0(2) . . . . ? C6 Co1 C2 C3 -155.2(2) . . . . ? C4 Co1 C2 C3 38.4(2) . . . . ? C5 Co1 C2 C3 81.8(2) . . . . ? C1 Co1 C2 C3 118.5(3) . . . . ? C1 C2 C3 C4 0.9(4) . . . . ? Co1 C2 C3 C4 -60.1(2) . . . . ? C1 C2 C3 Co1 61.0(2) . . . . ? C8 Co1 C3 C4 -99.1(2) . . . . ? C7 Co1 C3 C4 -147.7(2) . . . . ? C9 Co1 C3 C4 -62.2(3) . . . . ? C6 Co1 C3 C4 -172.8(3) . . . . ? C2 Co1 C3 C4 117.9(3) . . . . ? C5 Co1 C3 C4 37.6(2) . . . . ? C1 Co1 C3 C4 80.6(2) . . . . ? C8 Co1 C3 C2 143.0(2) . . . . ? C7 Co1 C3 C2 94.4(2) . . . . ? C9 Co1 C3 C2 179.9(2) . . . . ? C6 Co1 C3 C2 69.3(5) . . . . ? C4 Co1 C3 C2 -117.9(3) . . . . ? C5 Co1 C3 C2 -80.3(2) . . . . ? C1 Co1 C3 C2 -37.3(2) . . . . ? C2 C3 C4 C5 -0.4(4) . . . . ? Co1 C3 C4 C5 -61.4(2) . . . . ? C2 C3 C4 Co1 61.0(2) . . . . ? C8 Co1 C4 C5 -142.1(2) . . . . ? C7 Co1 C4 C5 -179.0(2) . . . . ? C9 Co1 C4 C5 -93.8(2) . . . . ? C6 Co1 C4 C5 -68.5(5) . . . . ? C3 Co1 C4 C5 118.6(3) . . . . ? C2 Co1 C4 C5 80.5(2) . . . . ? C1 Co1 C4 C5 37.6(2) . . . . ? C8 Co1 C4 C3 99.3(2) . . . . ? C7 Co1 C4 C3 62.3(3) . . . . ? C9 Co1 C4 C3 147.6(2) . . . . ? C6 Co1 C4 C3 172.9(3) . . . . ? C2 Co1 C4 C3 -38.1(2) . . . . ? C5 Co1 C4 C3 -118.6(3) . . . . ? C1 Co1 C4 C3 -81.0(2) . . . . ? C3 C4 C5 C1 -0.2(4) . . . . ? Co1 C4 C5 C1 -60.9(2) . . . . ? C3 C4 C5 Co1 60.7(2) . . . . ? C2 C1 C5 C4 0.8(4) . . . . ? C10 C1 C5 C4 -178.5(3) . . . . ? Co1 C1 C5 C4 59.4(2) . . . . ? C2 C1 C5 Co1 -58.6(2) . . . . ? C10 C1 C5 Co1 122.1(3) . . . . ? C8 Co1 C5 C4 61.9(3) . . . . ? C9 Co1 C5 C4 107.1(2) . . . . ? C6 Co1 C5 C4 155.1(2) . . . . ? C3 Co1 C5 C4 -38.0(2) . . . . ? C2 Co1 C5 C4 -81.7(2) . . . . ? C1 Co1 C5 C4 -118.3(3) . . . . ? C8 Co1 C5 C1 -179.8(2) . . . . ? C9 Co1 C5 C1 -134.6(2) . . . . ? C6 Co1 C5 C1 -86.6(2) . . . . ? C4 Co1 C5 C1 118.3(3) . . . . ? C3 Co1 C5 C1 80.3(2) . . . . ? C2 Co1 C5 C1 36.6(2) . . . . ? C8 Co1 C6 C6 -179.4(4) . . . 2_666 ? C7 Co1 C6 C6 -129.0(4) . . . 2_666 ? C9 Co1 C6 C6 130.6(4) . . . 2_666 ? C4 Co1 C6 C6 97.4(5) . . . 2_666 ? C3 Co1 C6 C6 -96.0(5) . . . 2_666 ? C2 Co1 C6 C6 -44.5(4) . . . 2_666 ? C5 Co1 C6 C6 46.7(4) . . . 2_666 ? C1 Co1 C6 C6 1.0(4) . . . 2_666 ? C8 Co1 C6 C7 -50.40(18) . . . . ? C9 Co1 C6 C7 -100.4(2) . . . . ? C4 Co1 C6 C7 -133.7(4) . . . . ? C3 Co1 C6 C7 32.9(5) . . . . ? C2 Co1 C6 C7 84.5(2) . . . . ? C5 Co1 C6 C7 175.64(19) . . . . ? C1 Co1 C6 C7 129.96(19) . . . . ? C8 Co1 C6 C9 50.02(18) . . . . ? C7 Co1 C6 C9 100.4(2) . . . . ? C4 Co1 C6 C9 -33.3(4) . . . . ? C3 Co1 C6 C9 133.3(4) . . . . ? C2 Co1 C6 C9 -175.11(19) . . . . ? C5 Co1 C6 C9 -83.9(2) . . . . ? C1 Co1 C6 C9 -129.62(19) . . . . ? C6 C6 C7 C8 -175.8(5) 2_666 . . . ? C9 C6 C7 C8 1.3(2) . . . . ? Co1 C6 C7 C8 66.33(17) . . . . ? C6 C6 C7 C13 -12.0(7) 2_666 . . . ? C9 C6 C7 C13 165.0(4) . . . . ? Co1 C6 C7 C13 -130.0(4) . . . . ? C6 C6 C7 Co1 117.9(5) 2_666 . . . ? C9 C6 C7 Co1 -65.07(17) . . . . ? C8 Co1 C7 C6 98.2(2) . . . . ? C9 Co1 C7 C6 48.72(18) . . . . ? C4 Co1 C7 C6 151.3(3) . . . . ? C3 Co1 C7 C6 -167.56(18) . . . . ? C2 Co1 C7 C6 -122.61(19) . . . . ? C1 Co1 C7 C6 -81.5(2) . . . . ? C9 Co1 C7 C8 -49.50(18) . . . . ? C6 Co1 C7 C8 -98.2(2) . . . . ? C4 Co1 C7 C8 53.1(3) . . . . ? C3 Co1 C7 C8 94.2(2) . . . . ? C2 Co1 C7 C8 139.17(19) . . . . ? C1 Co1 C7 C8 -179.7(2) . . . . ? C8 Co1 C7 C13 -129.1(4) . . . . ? C9 Co1 C7 C13 -178.6(3) . . . . ? C6 Co1 C7 C13 132.7(4) . . . . ? C4 Co1 C7 C13 -76.0(4) . . . . ? C3 Co1 C7 C13 -34.9(4) . . . . ? C2 Co1 C7 C13 10.1(3) . . . . ? C1 Co1 C7 C13 51.2(4) . . . . ? C6 C7 C8 C9 -1.3(2) . . . . ? C13 C7 C8 C9 -165.2(4) . . . . ? Co1 C7 C8 C9 67.61(17) . . . . ? C6 C7 C8 C19 166.6(4) . . . . ? C13 C7 C8 C19 2.7(6) . . . . ? Co1 C7 C8 C19 -124.5(4) . . . . ? C6 C7 C8 Co1 -68.88(17) . . . . ? C13 C7 C8 Co1 127.2(4) . . . . ? C7 Co1 C8 C9 -98.9(2) . . . . ? C6 Co1 C8 C9 -49.52(17) . . . . ? C4 Co1 C8 C9 108.3(2) . . . . ? C3 Co1 C8 C9 152.45(19) . . . . ? C2 Co1 C8 C9 -169.6(2) . . . . ? C5 Co1 C8 C9 70.3(3) . . . . ? C7 Co1 C8 C19 130.1(4) . . . . ? C9 Co1 C8 C19 -131.0(4) . . . . ? C6 Co1 C8 C19 179.5(4) . . . . ? C4 Co1 C8 C19 -22.7(4) . . . . ? C3 Co1 C8 C19 21.4(4) . . . . ? C2 Co1 C8 C19 59.4(4) . . . . ? C5 Co1 C8 C19 -60.7(4) . . . . ? C9 Co1 C8 C7 98.9(2) . . . . ? C6 Co1 C8 C7 49.43(18) . . . . ? C4 Co1 C8 C7 -152.75(19) . . . . ? C3 Co1 C8 C7 -108.6(2) . . . . ? C2 Co1 C8 C7 -70.6(3) . . . . ? C5 Co1 C8 C7 169.2(2) . . . . ? C19 C8 C9 C25 1.6(6) . . . . ? C7 C8 C9 C25 169.4(3) . . . . ? Co1 C8 C9 C25 -123.6(4) . . . . ? C19 C8 C9 C6 -166.6(4) . . . . ? C7 C8 C9 C6 1.3(2) . . . . ? Co1 C8 C9 C6 68.21(17) . . . . ? C19 C8 C9 Co1 125.2(4) . . . . ? C7 C8 C9 Co1 -66.95(17) . . . . ? C6 C6 C9 C8 175.7(5) 2_666 . . . ? C7 C6 C9 C8 -1.3(2) . . . . ? Co1 C6 C9 C8 -65.84(17) . . . . ? C6 C6 C9 C25 8.2(7) 2_666 . . . ? C7 C6 C9 C25 -168.8(4) . . . . ? Co1 C6 C9 C25 126.7(4) . . . . ? C6 C6 C9 Co1 -118.5(5) 2_666 . . . ? C7 C6 C9 Co1 64.58(17) . . . . ? C7 Co1 C9 C8 49.84(18) . . . . ? C6 Co1 C9 C8 98.4(2) . . . . ? C4 Co1 C9 C8 -94.2(2) . . . . ? C3 Co1 C9 C8 -53.2(3) . . . . ? C5 Co1 C9 C8 -138.72(19) . . . . ? C1 Co1 C9 C8 -179.7(2) . . . . ? C8 Co1 C9 C25 127.7(4) . . . . ? C7 Co1 C9 C25 177.6(3) . . . . ? C6 Co1 C9 C25 -133.8(4) . . . . ? C4 Co1 C9 C25 33.5(3) . . . . ? C3 Co1 C9 C25 74.5(4) . . . . ? C5 Co1 C9 C25 -11.0(3) . . . . ? C1 Co1 C9 C25 -51.9(4) . . . . ? C8 Co1 C9 C6 -98.4(2) . . . . ? C7 Co1 C9 C6 -48.60(17) . . . . ? C4 Co1 C9 C6 167.35(18) . . . . ? C3 Co1 C9 C6 -151.7(2) . . . . ? C5 Co1 C9 C6 122.84(18) . . . . ? C1 Co1 C9 C6 81.9(2) . . . . ? C12 N1 C10 O1 1.4(5) . . . . ? C12 N1 C10 C1 -178.0(3) . . . . ? C11 O1 C10 N1 3.6(5) . . . . ? C11 O1 C10 C1 -177.0(3) . . . . ? C2 C1 C10 N1 0.8(5) . . . . ? C5 C1 C10 N1 180.0(3) . . . . ? Co1 C1 C10 N1 -88.6(4) . . . . ? C2 C1 C10 O1 -178.6(3) . . . . ? C5 C1 C10 O1 0.6(5) . . . . ? Co1 C1 C10 O1 92.0(4) . . . . ? C10 O1 C11 C12 -6.5(4) . . . . ? C10 N1 C12 C11 -5.5(4) . . . . ? O1 C11 C12 N1 7.3(4) . . . . ? C6 C7 C13 C18 139.4(4) . . . . ? C8 C7 C13 C18 -63.3(5) . . . . ? Co1 C7 C13 C18 35.1(5) . . . . ? C6 C7 C13 C14 -41.1(5) . . . . ? C8 C7 C13 C14 116.2(4) . . . . ? Co1 C7 C13 C14 -145.4(3) . . . . ? C18 C13 C14 C15 1.0(5) . . . . ? C7 C13 C14 C15 -178.5(3) . . . . ? C13 C14 C15 C16 0.0(5) . . . . ? C14 C15 C16 C17 -0.2(6) . . . . ? C15 C16 C17 C18 -0.6(6) . . . . ? C16 C17 C18 C13 1.8(6) . . . . ? C14 C13 C18 C17 -1.9(5) . . . . ? C7 C13 C18 C17 177.6(3) . . . . ? C9 C8 C19 C20 -162.4(4) . . . . ? C7 C8 C19 C20 34.6(6) . . . . ? Co1 C8 C19 C20 -63.1(5) . . . . ? C9 C8 C19 C24 20.3(6) . . . . ? C7 C8 C19 C24 -142.6(4) . . . . ? Co1 C8 C19 C24 119.6(3) . . . . ? C24 C19 C20 C21 -0.5(6) . . . . ? C8 C19 C20 C21 -177.8(4) . . . . ? C19 C20 C21 C22 0.1(7) . . . . ? C20 C21 C22 C23 0.4(7) . . . . ? C21 C22 C23 C24 -0.5(7) . . . . ? C22 C23 C24 C19 0.0(6) . . . . ? C20 C19 C24 C23 0.4(6) . . . . ? C8 C19 C24 C23 177.8(3) . . . . ? C8 C9 C25 C30 -116.7(4) . . . . ? C6 C9 C25 C30 46.1(5) . . . . ? Co1 C9 C25 C30 148.4(3) . . . . ? C8 C9 C25 C26 61.1(5) . . . . ? C6 C9 C25 C26 -136.1(4) . . . . ? Co1 C9 C25 C26 -33.8(5) . . . . ? C30 C25 C26 C27 -2.0(5) . . . . ? C9 C25 C26 C27 -179.9(3) . . . . ? C25 C26 C27 C28 1.7(6) . . . . ? C26 C27 C28 C29 -0.4(6) . . . . ? C27 C28 C29 C30 -0.5(6) . . . . ? C28 C29 C30 C25 0.1(6) . . . . ? C26 C25 C30 C29 1.1(5) . . . . ? C9 C25 C30 C29 179.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.477 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.070 #===END # Attachment '7.cif' ##Crystallographic data of 7 data_7 #TrackingRef '7.cif' _database_code_depnum_ccdc_archive 'CCDC 803903' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H40 Co2' _chemical_formula_sum 'C54 H40 Co2' _chemical_formula_weight 806.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 I2/a _symmetry_space_group_name_Hall -I2ya loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 15.7316(15) _cell_length_b 11.0170(11) _cell_length_c 21.238(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.8240(10) _cell_angle_gamma 90.00 _cell_volume 3672.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6056 _cell_measurement_theta_min 1.534 _cell_measurement_theta_max 28.30 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.258 _exptl_crystal_size_mid 0.135 _exptl_crystal_size_min 0.114 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.459 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1672 _exptl_absorpt_coefficient_mu 0.944 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.863 _exptl_absorpt_correction_T_max 0.897 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _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 17946 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0277 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 25.50 _reflns_number_total 3415 _reflns_number_gt 3168 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+6.3075P] 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 3415 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0540 _refine_ls_wR_factor_ref 0.1317 _refine_ls_wR_factor_gt 0.1286 _refine_ls_goodness_of_fit_ref 1.215 _refine_ls_restrained_S_all 1.215 _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 0.23908(3) 0.14662(3) 0.353999(18) 0.02053(17) Uani 1 1 d . . . C1 C 0.1240(2) 0.0558(3) 0.33557(16) 0.0293(7) Uani 1 1 d . . . H1 H 0.0900 0.0543 0.2952 0.035 Uiso 1 1 calc R . . C2 C 0.1166(2) 0.1408(3) 0.38434(16) 0.0295(7) Uani 1 1 d . . . H2 H 0.0765 0.2089 0.3836 0.035 Uiso 1 1 calc R . . C3 C 0.1762(2) 0.1119(3) 0.43430(15) 0.0281(7) Uani 1 1 d . . . H3 H 0.1843 0.1551 0.4746 0.034 Uiso 1 1 calc R . . C4 C 0.2225(2) 0.0074(3) 0.41597(15) 0.0262(7) Uani 1 1 d . . . H4 H 0.2674 -0.0348 0.4416 0.031 Uiso 1 1 calc R . . C5 C 0.1892(2) -0.0263(3) 0.35498(16) 0.0292(7) Uani 1 1 d . . . H5 H 0.2081 -0.0955 0.3305 0.035 Uiso 1 1 calc R . . C6 C 0.27559(19) 0.2411(3) 0.27913(14) 0.0217(6) Uani 1 1 d . . . C7 C 0.28701(19) 0.3095(3) 0.33833(14) 0.0223(6) Uani 1 1 d . . . C8 C 0.35327(19) 0.2245(3) 0.36204(15) 0.0222(6) Uani 1 1 d . . . C9 C 0.3398(2) 0.1525(3) 0.30330(15) 0.0226(7) Uani 1 1 d . . . C10 C 0.2598(2) 0.4296(3) 0.35952(14) 0.0241(7) Uani 1 1 d . . . C11 C 0.2790(2) 0.5321(3) 0.32525(16) 0.0297(7) Uani 1 1 d . . . H11 H 0.3082 0.5237 0.2889 0.036 Uiso 1 1 calc R . . C12 C 0.2554(2) 0.6461(3) 0.34427(18) 0.0344(8) Uani 1 1 d . . . H12 H 0.2691 0.7137 0.3208 0.041 Uiso 1 1 calc R . . C13 C 0.2115(2) 0.6607(3) 0.39821(17) 0.0334(8) Uani 1 1 d . . . H13 H 0.1952 0.7376 0.4109 0.040 Uiso 1 1 calc R . . C14 C 0.1922(2) 0.5596(3) 0.43275(17) 0.0339(8) Uani 1 1 d . . . H14 H 0.1630 0.5685 0.4691 0.041 Uiso 1 1 calc R . . C15 C 0.2158(2) 0.4450(3) 0.41381(16) 0.0306(7) Uani 1 1 d . . . H15 H 0.2022 0.3776 0.4375 0.037 Uiso 1 1 calc R . . C16 C 0.41729(19) 0.2273(3) 0.41478(14) 0.0237(7) Uani 1 1 d . . . C17 C 0.4228(2) 0.3271(3) 0.45613(16) 0.0290(7) Uani 1 1 d . . . H17 H 0.3839 0.3903 0.4502 0.035 Uiso 1 1 calc R . . C18 C 0.4844(2) 0.3334(3) 0.50505(17) 0.0322(8) Uani 1 1 d . . . H18 H 0.4867 0.4004 0.5317 0.039 Uiso 1 1 calc R . . C19 C 0.5431(2) 0.2401(3) 0.51485(16) 0.0328(8) Uani 1 1 d . . . H19 H 0.5847 0.2438 0.5481 0.039 Uiso 1 1 calc R . . C20 C 0.5389(2) 0.1419(3) 0.47462(17) 0.0340(8) Uani 1 1 d . . . H20 H 0.5781 0.0790 0.4808 0.041 Uiso 1 1 calc R . . C21 C 0.4774(2) 0.1356(3) 0.42522(16) 0.0323(8) Uani 1 1 d . . . H21 H 0.4761 0.0688 0.3984 0.039 Uiso 1 1 calc R . . C22 C 0.38441(19) 0.0487(3) 0.27620(15) 0.0241(7) Uani 1 1 d . . . C23 C 0.3906(2) -0.0652(3) 0.30534(16) 0.0281(7) Uani 1 1 d . . . H23 H 0.3681 -0.0760 0.3444 0.034 Uiso 1 1 calc R . . C24 C 0.4294(2) -0.1621(3) 0.27725(18) 0.0321(8) Uani 1 1 d . . . H24 H 0.4321 -0.2372 0.2972 0.038 Uiso 1 1 calc R . . C25 C 0.4643(2) -0.1475(3) 0.21950(18) 0.0365(8) Uani 1 1 d . . . H25 H 0.4890 -0.2132 0.2001 0.044 Uiso 1 1 calc R . . C26 C 0.4620(2) -0.0345(3) 0.19092(16) 0.0335(8) Uani 1 1 d . . . H26 H 0.4874 -0.0233 0.1530 0.040 Uiso 1 1 calc R . . C27 C 0.4218(2) 0.0623(3) 0.21868(15) 0.0287(7) Uani 1 1 d . . . H27 H 0.4198 0.1375 0.1987 0.034 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 0.0253(3) 0.0139(2) 0.0237(3) 0.00220(16) 0.01128(17) 0.00182(16) C1 0.0284(17) 0.0288(17) 0.0317(17) 0.0030(14) 0.0094(14) -0.0054(14) C2 0.0275(17) 0.0254(17) 0.0377(19) 0.0069(14) 0.0172(15) 0.0026(13) C3 0.0389(19) 0.0216(16) 0.0263(16) 0.0028(13) 0.0196(14) -0.0032(14) C4 0.0342(17) 0.0192(15) 0.0267(16) 0.0073(13) 0.0131(14) 0.0000(13) C5 0.0324(17) 0.0184(15) 0.0388(19) 0.0011(14) 0.0156(15) -0.0047(13) C6 0.0263(15) 0.0135(14) 0.0269(15) 0.0016(12) 0.0128(13) 0.0007(12) C7 0.0272(16) 0.0159(14) 0.0252(16) 0.0031(12) 0.0119(13) -0.0019(12) C8 0.0246(15) 0.0163(14) 0.0276(16) 0.0007(12) 0.0156(13) -0.0013(12) C9 0.0252(16) 0.0185(15) 0.0254(16) 0.0033(12) 0.0111(13) -0.0006(12) C10 0.0270(16) 0.0167(15) 0.0290(17) 0.0010(12) 0.0049(13) 0.0030(12) C11 0.0335(18) 0.0224(16) 0.0346(18) 0.0019(14) 0.0127(14) 0.0003(14) C12 0.044(2) 0.0176(17) 0.043(2) 0.0032(14) 0.0127(17) 0.0041(14) C13 0.043(2) 0.0183(16) 0.040(2) -0.0074(14) 0.0100(16) 0.0039(14) C14 0.044(2) 0.0244(17) 0.0349(19) -0.0043(14) 0.0136(16) 0.0077(15) C15 0.0399(19) 0.0218(16) 0.0317(18) 0.0025(14) 0.0134(15) 0.0038(14) C16 0.0269(16) 0.0204(15) 0.0259(16) 0.0026(12) 0.0174(13) -0.0024(13) C17 0.0329(18) 0.0206(16) 0.0349(18) 0.0010(13) 0.0122(15) 0.0020(13) C18 0.039(2) 0.0256(17) 0.0331(19) -0.0028(14) 0.0108(16) -0.0062(14) C19 0.0304(17) 0.039(2) 0.0297(18) 0.0051(15) 0.0093(14) -0.0058(15) C20 0.0313(18) 0.0323(19) 0.040(2) 0.0003(15) 0.0121(16) 0.0086(15) C21 0.0383(19) 0.0278(18) 0.0318(18) -0.0037(14) 0.0090(15) 0.0035(14) C22 0.0223(15) 0.0223(16) 0.0287(16) -0.0011(13) 0.0083(13) 0.0009(12) C23 0.0275(16) 0.0261(16) 0.0312(17) 0.0016(14) 0.0068(13) -0.0006(13) C24 0.0316(18) 0.0205(17) 0.045(2) -0.0014(14) 0.0069(16) 0.0048(13) C25 0.0335(19) 0.036(2) 0.040(2) -0.0088(16) 0.0072(16) 0.0119(15) C26 0.0292(17) 0.042(2) 0.0311(18) -0.0057(15) 0.0122(14) 0.0064(15) C27 0.0297(17) 0.0256(17) 0.0317(18) 0.0018(14) 0.0082(14) 0.0030(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 C9 1.975(3) . ? Co1 C7 1.983(3) . ? Co1 C8 1.988(3) . ? Co1 C6 2.016(3) . ? Co1 C4 2.049(3) . ? Co1 C5 2.061(3) . ? Co1 C3 2.063(3) . ? Co1 C2 2.073(3) . ? Co1 C1 2.083(3) . ? C1 C2 1.407(5) . ? C1 C5 1.409(5) . ? C1 H1 0.9800 . ? C2 C3 1.405(5) . ? C2 H2 0.9800 . ? C3 C4 1.430(4) . ? C3 H3 0.9800 . ? C4 C5 1.414(5) . ? C4 H4 0.9800 . ? C5 H5 0.9800 . ? C6 C6 1.444(6) 7 ? C6 C7 1.466(4) . ? C6 C9 1.472(4) . ? C7 C8 1.465(4) . ? C7 C10 1.471(4) . ? C8 C16 1.456(5) . ? C8 C9 1.481(4) . ? C9 C22 1.478(4) . ? C10 C11 1.387(4) . ? C10 C15 1.394(4) . ? C11 C12 1.377(5) . ? C11 H11 0.9300 . ? C12 C13 1.386(5) . ? C12 H12 0.9300 . ? C13 C14 1.379(5) . ? C13 H13 0.9300 . ? C14 C15 1.383(5) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C21 1.391(5) . ? C16 C17 1.406(4) . ? C17 C18 1.374(5) . ? C17 H17 0.9300 . ? C18 C19 1.389(5) . ? C18 H18 0.9300 . ? C19 C20 1.377(5) . ? C19 H19 0.9300 . ? C20 C21 1.381(5) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C27 1.399(4) . ? C22 C23 1.400(4) . ? C23 C24 1.384(5) . ? C23 H23 0.9300 . ? C24 C25 1.386(5) . ? C24 H24 0.9300 . ? C25 C26 1.385(5) . ? C25 H25 0.9300 . ? C26 C27 1.391(5) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? 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 C9 Co1 C7 63.32(12) . . ? C9 Co1 C8 43.90(12) . . ? C7 Co1 C8 43.31(12) . . ? C9 Co1 C6 43.28(12) . . ? C7 Co1 C6 43.01(12) . . ? C8 Co1 C6 62.71(13) . . ? C9 Co1 C4 121.06(12) . . ? C7 Co1 C4 148.35(13) . . ? C8 Co1 C4 114.90(13) . . ? C6 Co1 C4 161.52(12) . . ? C9 Co1 C5 110.83(12) . . ? C7 Co1 C5 170.89(13) . . ? C8 Co1 C5 137.78(13) . . ? C6 Co1 C5 127.89(13) . . ? C4 Co1 C5 40.24(13) . . ? C9 Co1 C3 154.52(14) . . ? C7 Co1 C3 120.99(13) . . ? C8 Co1 C3 119.29(13) . . ? C6 Co1 C3 157.67(12) . . ? C4 Co1 C3 40.70(12) . . ? C5 Co1 C3 67.46(13) . . ? C9 Co1 C2 165.11(14) . . ? C7 Co1 C2 116.85(13) . . ? C8 Co1 C2 147.14(13) . . ? C6 Co1 C2 125.50(13) . . ? C4 Co1 C2 67.44(13) . . ? C5 Co1 C2 66.80(13) . . ? C3 Co1 C2 39.71(14) . . ? C9 Co1 C1 129.22(13) . . ? C7 Co1 C1 137.61(13) . . ? C8 Co1 C1 173.11(12) . . ? C6 Co1 C1 112.94(13) . . ? C4 Co1 C1 67.33(13) . . ? C5 Co1 C1 39.74(13) . . ? C3 Co1 C1 66.90(14) . . ? C2 Co1 C1 39.58(13) . . ? C2 C1 C5 107.8(3) . . ? C2 C1 Co1 69.82(19) . . ? C5 C1 Co1 69.29(18) . . ? C2 C1 H1 126.1 . . ? C5 C1 H1 126.1 . . ? Co1 C1 H1 126.1 . . ? C3 C2 C1 108.8(3) . . ? C3 C2 Co1 69.78(18) . . ? C1 C2 Co1 70.61(18) . . ? C3 C2 H2 125.6 . . ? C1 C2 H2 125.6 . . ? Co1 C2 H2 125.6 . . ? C2 C3 C4 107.6(3) . . ? C2 C3 Co1 70.51(18) . . ? C4 C3 Co1 69.12(17) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? Co1 C3 H3 126.2 . . ? C5 C4 C3 107.3(3) . . ? C5 C4 Co1 70.34(17) . . ? C3 C4 Co1 70.18(17) . . ? C5 C4 H4 126.3 . . ? C3 C4 H4 126.3 . . ? Co1 C4 H4 126.3 . . ? C1 C5 C4 108.5(3) . . ? C1 C5 Co1 70.96(18) . . ? C4 C5 Co1 69.42(18) . . ? C1 C5 H5 125.8 . . ? C4 C5 H5 125.8 . . ? Co1 C5 H5 125.8 . . ? C6 C6 C7 134.0(3) 7 . ? C6 C6 C9 136.0(3) 7 . ? C7 C6 C9 90.0(2) . . ? C6 C6 Co1 125.0(3) 7 . ? C7 C6 Co1 67.30(16) . . ? C9 C6 Co1 66.89(16) . . ? C8 C7 C6 90.6(2) . . ? C8 C7 C10 133.2(3) . . ? C6 C7 C10 134.7(3) . . ? C8 C7 Co1 68.51(16) . . ? C6 C7 Co1 69.69(16) . . ? C10 C7 Co1 129.9(2) . . ? C16 C8 C7 133.7(3) . . ? C16 C8 C9 135.4(3) . . ? C7 C8 C9 89.7(2) . . ? C16 C8 Co1 130.6(2) . . ? C7 C8 Co1 68.18(17) . . ? C9 C8 Co1 67.60(17) . . ? C6 C9 C22 135.2(3) . . ? C6 C9 C8 89.7(2) . . ? C22 C9 C8 134.2(3) . . ? C6 C9 Co1 69.83(16) . . ? C22 C9 Co1 127.3(2) . . ? C8 C9 Co1 68.50(16) . . ? C11 C10 C15 118.2(3) . . ? C11 C10 C7 119.6(3) . . ? C15 C10 C7 122.2(3) . . ? C12 C11 C10 121.1(3) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 120.5(3) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C14 C13 C12 119.0(3) . . ? C14 C13 H13 120.5 . . ? C12 C13 H13 120.5 . . ? C13 C14 C15 120.7(3) . . ? C13 C14 H14 119.7 . . ? C15 C14 H14 119.7 . . ? C14 C15 C10 120.6(3) . . ? C14 C15 H15 119.7 . . ? C10 C15 H15 119.7 . . ? C21 C16 C17 117.0(3) . . ? C21 C16 C8 122.4(3) . . ? C17 C16 C8 120.5(3) . . ? C18 C17 C16 121.5(3) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C17 C18 C19 120.3(3) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C20 C19 C18 119.0(3) . . ? C20 C19 H19 120.5 . . ? C18 C19 H19 120.5 . . ? C19 C20 C21 120.8(3) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C20 C21 C16 121.3(3) . . ? C20 C21 H21 119.3 . . ? C16 C21 H21 119.3 . . ? C27 C22 C23 117.5(3) . . ? C27 C22 C9 119.7(3) . . ? C23 C22 C9 122.8(3) . . ? C24 C23 C22 121.3(3) . . ? C24 C23 H23 119.3 . . ? C22 C23 H23 119.3 . . ? C23 C24 C25 120.3(3) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? C26 C25 C24 119.4(3) . . ? C26 C25 H25 120.3 . . ? C24 C25 H25 120.3 . . ? C25 C26 C27 120.2(3) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C26 C27 C22 121.1(3) . . ? C26 C27 H27 119.4 . . ? C22 C27 H27 119.4 . . ? 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 C9 Co1 C1 C2 -166.08(19) . . . . ? C7 Co1 C1 C2 -74.1(3) . . . . ? C6 Co1 C1 C2 -118.5(2) . . . . ? C4 Co1 C1 C2 81.5(2) . . . . ? C5 Co1 C1 C2 119.2(3) . . . . ? C3 Co1 C1 C2 37.18(19) . . . . ? C9 Co1 C1 C5 74.7(2) . . . . ? C7 Co1 C1 C5 166.70(19) . . . . ? C6 Co1 C1 C5 122.3(2) . . . . ? C4 Co1 C1 C5 -37.67(19) . . . . ? C3 Co1 C1 C5 -82.0(2) . . . . ? C2 Co1 C1 C5 -119.2(3) . . . . ? C5 C1 C2 C3 -0.5(4) . . . . ? Co1 C1 C2 C3 -59.6(2) . . . . ? C5 C1 C2 Co1 59.1(2) . . . . ? C9 Co1 C2 C3 166.0(4) . . . . ? C7 Co1 C2 C3 -107.1(2) . . . . ? C8 Co1 C2 C3 -63.1(3) . . . . ? C6 Co1 C2 C3 -156.86(19) . . . . ? C4 Co1 C2 C3 38.30(19) . . . . ? C5 Co1 C2 C3 82.1(2) . . . . ? C1 Co1 C2 C3 119.5(3) . . . . ? C9 Co1 C2 C1 46.5(5) . . . . ? C7 Co1 C2 C1 133.4(2) . . . . ? C8 Co1 C2 C1 177.4(2) . . . . ? C6 Co1 C2 C1 83.6(2) . . . . ? C4 Co1 C2 C1 -81.2(2) . . . . ? C5 Co1 C2 C1 -37.4(2) . . . . ? C3 Co1 C2 C1 -119.5(3) . . . . ? C1 C2 C3 C4 0.7(3) . . . . ? Co1 C2 C3 C4 -59.4(2) . . . . ? C1 C2 C3 Co1 60.1(2) . . . . ? C9 Co1 C3 C2 -171.7(3) . . . . ? C7 Co1 C3 C2 95.8(2) . . . . ? C8 Co1 C3 C2 146.31(19) . . . . ? C6 Co1 C3 C2 57.4(4) . . . . ? C4 Co1 C3 C2 -118.6(3) . . . . ? C5 Co1 C3 C2 -80.3(2) . . . . ? C1 Co1 C3 C2 -37.06(19) . . . . ? C9 Co1 C3 C4 -53.1(4) . . . . ? C7 Co1 C3 C4 -145.5(2) . . . . ? C8 Co1 C3 C4 -95.1(2) . . . . ? C6 Co1 C3 C4 176.0(3) . . . . ? C5 Co1 C3 C4 38.3(2) . . . . ? C2 Co1 C3 C4 118.6(3) . . . . ? C1 Co1 C3 C4 81.6(2) . . . . ? C2 C3 C4 C5 -0.6(3) . . . . ? Co1 C3 C4 C5 -60.9(2) . . . . ? C2 C3 C4 Co1 60.3(2) . . . . ? C9 Co1 C4 C5 -86.0(2) . . . . ? C7 Co1 C4 C5 -174.8(2) . . . . ? C8 Co1 C4 C5 -135.67(19) . . . . ? C6 Co1 C4 C5 -57.6(5) . . . . ? C3 Co1 C4 C5 117.6(3) . . . . ? C2 Co1 C4 C5 80.2(2) . . . . ? C1 Co1 C4 C5 37.21(19) . . . . ? C9 Co1 C4 C3 156.3(2) . . . . ? C7 Co1 C4 C3 67.6(3) . . . . ? C8 Co1 C4 C3 106.7(2) . . . . ? C6 Co1 C4 C3 -175.2(4) . . . . ? C5 Co1 C4 C3 -117.6(3) . . . . ? C2 Co1 C4 C3 -37.4(2) . . . . ? C1 Co1 C4 C3 -80.4(2) . . . . ? C2 C1 C5 C4 0.1(3) . . . . ? Co1 C1 C5 C4 59.5(2) . . . . ? C2 C1 C5 Co1 -59.4(2) . . . . ? C3 C4 C5 C1 0.3(3) . . . . ? Co1 C4 C5 C1 -60.5(2) . . . . ? C3 C4 C5 Co1 60.8(2) . . . . ? C9 Co1 C5 C1 -126.9(2) . . . . ? C8 Co1 C5 C1 -170.19(19) . . . . ? C6 Co1 C5 C1 -80.6(2) . . . . ? C4 Co1 C5 C1 119.2(3) . . . . ? C3 Co1 C5 C1 80.5(2) . . . . ? C2 Co1 C5 C1 37.24(19) . . . . ? C9 Co1 C5 C4 113.9(2) . . . . ? C8 Co1 C5 C4 70.6(3) . . . . ? C6 Co1 C5 C4 160.19(19) . . . . ? C3 Co1 C5 C4 -38.71(19) . . . . ? C2 Co1 C5 C4 -82.0(2) . . . . ? C1 Co1 C5 C4 -119.2(3) . . . . ? C9 Co1 C6 C6 130.9(4) . . . 7 ? C7 Co1 C6 C6 -128.8(4) . . . 7 ? C8 Co1 C6 C6 -178.5(4) . . . 7 ? C4 Co1 C6 C6 94.4(5) . . . 7 ? C5 Co1 C6 C6 50.7(4) . . . 7 ? C3 Co1 C6 C6 -77.4(5) . . . 7 ? C2 Co1 C6 C6 -36.0(4) . . . 7 ? C1 Co1 C6 C6 7.4(4) . . . 7 ? C9 Co1 C6 C7 -100.3(2) . . . . ? C8 Co1 C6 C7 -49.67(18) . . . . ? C4 Co1 C6 C7 -136.9(4) . . . . ? C5 Co1 C6 C7 179.46(18) . . . . ? C3 Co1 C6 C7 51.4(4) . . . . ? C2 Co1 C6 C7 92.8(2) . . . . ? C1 Co1 C6 C7 136.23(18) . . . . ? C7 Co1 C6 C9 100.3(2) . . . . ? C8 Co1 C6 C9 50.60(18) . . . . ? C4 Co1 C6 C9 -36.6(5) . . . . ? C5 Co1 C6 C9 -80.3(2) . . . . ? C3 Co1 C6 C9 151.7(3) . . . . ? C2 Co1 C6 C9 -166.93(18) . . . . ? C1 Co1 C6 C9 -123.50(18) . . . . ? C6 C6 C7 C8 -175.8(4) 7 . . . ? C9 C6 C7 C8 2.0(2) . . . . ? Co1 C6 C7 C8 66.77(16) . . . . ? C6 C6 C7 C10 -9.1(7) 7 . . . ? C9 C6 C7 C10 168.6(3) . . . . ? Co1 C6 C7 C10 -126.6(4) . . . . ? C6 C6 C7 Co1 117.4(5) 7 . . . ? C9 C6 C7 Co1 -64.82(16) . . . . ? C9 Co1 C7 C8 -50.02(18) . . . . ? C6 Co1 C7 C8 -99.0(2) . . . . ? C4 Co1 C7 C8 56.6(3) . . . . ? C3 Co1 C7 C8 101.2(2) . . . . ? C2 Co1 C7 C8 146.66(18) . . . . ? C1 Co1 C7 C8 -169.96(18) . . . . ? C9 Co1 C7 C6 49.02(18) . . . . ? C8 Co1 C7 C6 99.0(2) . . . . ? C4 Co1 C7 C6 155.6(2) . . . . ? C3 Co1 C7 C6 -159.73(18) . . . . ? C2 Co1 C7 C6 -114.30(19) . . . . ? C1 Co1 C7 C6 -70.9(2) . . . . ? C9 Co1 C7 C10 -179.1(3) . . . . ? C8 Co1 C7 C10 -129.1(4) . . . . ? C6 Co1 C7 C10 131.9(4) . . . . ? C4 Co1 C7 C10 -72.5(4) . . . . ? C3 Co1 C7 C10 -27.8(4) . . . . ? C2 Co1 C7 C10 17.6(3) . . . . ? C1 Co1 C7 C10 61.0(4) . . . . ? C6 C7 C8 C16 166.3(3) . . . . ? C10 C7 C8 C16 -0.7(6) . . . . ? Co1 C7 C8 C16 -125.9(3) . . . . ? C6 C7 C8 C9 -1.9(2) . . . . ? C10 C7 C8 C9 -168.9(3) . . . . ? Co1 C7 C8 C9 65.91(16) . . . . ? C6 C7 C8 Co1 -67.85(16) . . . . ? C10 C7 C8 Co1 125.2(3) . . . . ? C9 Co1 C8 C16 -131.4(3) . . . . ? C7 Co1 C8 C16 129.5(3) . . . . ? C6 Co1 C8 C16 178.8(3) . . . . ? C4 Co1 C8 C16 -21.6(3) . . . . ? C5 Co1 C8 C16 -63.8(3) . . . . ? C3 Co1 C8 C16 24.1(3) . . . . ? C2 Co1 C8 C16 64.9(4) . . . . ? C9 Co1 C8 C7 99.1(2) . . . . ? C6 Co1 C8 C7 49.29(17) . . . . ? C4 Co1 C8 C7 -151.14(17) . . . . ? C5 Co1 C8 C7 166.66(19) . . . . ? C3 Co1 C8 C7 -105.41(19) . . . . ? C2 Co1 C8 C7 -64.6(3) . . . . ? C7 Co1 C8 C9 -99.1(2) . . . . ? C6 Co1 C8 C9 -49.82(17) . . . . ? C4 Co1 C8 C9 109.76(18) . . . . ? C5 Co1 C8 C9 67.6(2) . . . . ? C3 Co1 C8 C9 155.49(17) . . . . ? C2 Co1 C8 C9 -163.7(2) . . . . ? C6 C6 C9 C22 6.0(7) 7 . . . ? C7 C6 C9 C22 -171.7(3) . . . . ? Co1 C6 C9 C22 123.1(4) . . . . ? C6 C6 C9 C8 175.7(4) 7 . . . ? C7 C6 C9 C8 -1.9(2) . . . . ? Co1 C6 C9 C8 -67.13(16) . . . . ? C6 C6 C9 Co1 -117.1(5) 7 . . . ? C7 C6 C9 Co1 65.20(16) . . . . ? C16 C8 C9 C6 -165.9(3) . . . . ? C7 C8 C9 C6 1.9(2) . . . . ? Co1 C8 C9 C6 68.38(16) . . . . ? C16 C8 C9 C22 4.0(6) . . . . ? C7 C8 C9 C22 171.9(3) . . . . ? Co1 C8 C9 C22 -121.7(3) . . . . ? C16 C8 C9 Co1 125.7(3) . . . . ? C7 C8 C9 Co1 -66.44(16) . . . . ? C7 Co1 C9 C6 -48.69(17) . . . . ? C8 Co1 C9 C6 -98.0(2) . . . . ? C4 Co1 C9 C6 167.26(17) . . . . ? C5 Co1 C9 C6 123.67(18) . . . . ? C3 Co1 C9 C6 -155.2(3) . . . . ? C2 Co1 C9 C6 45.8(5) . . . . ? C1 Co1 C9 C6 82.4(2) . . . . ? C7 Co1 C9 C22 179.2(3) . . . . ? C8 Co1 C9 C22 129.9(4) . . . . ? C6 Co1 C9 C22 -132.1(4) . . . . ? C4 Co1 C9 C22 35.1(3) . . . . ? C5 Co1 C9 C22 -8.5(3) . . . . ? C3 Co1 C9 C22 72.6(4) . . . . ? C2 Co1 C9 C22 -86.4(6) . . . . ? C1 Co1 C9 C22 -49.7(3) . . . . ? C7 Co1 C9 C8 49.29(17) . . . . ? C6 Co1 C9 C8 98.0(2) . . . . ? C4 Co1 C9 C8 -94.76(19) . . . . ? C5 Co1 C9 C8 -138.35(18) . . . . ? C3 Co1 C9 C8 -57.3(3) . . . . ? C2 Co1 C9 C8 143.7(4) . . . . ? C1 Co1 C9 C8 -179.65(17) . . . . ? C8 C7 C10 C11 107.2(4) . . . . ? C6 C7 C10 C11 -54.3(5) . . . . ? Co1 C7 C10 C11 -155.3(3) . . . . ? C8 C7 C10 C15 -72.0(5) . . . . ? C6 C7 C10 C15 126.5(4) . . . . ? Co1 C7 C10 C15 25.5(5) . . . . ? C15 C10 C11 C12 0.1(5) . . . . ? C7 C10 C11 C12 -179.1(3) . . . . ? C10 C11 C12 C13 -0.3(6) . . . . ? C11 C12 C13 C14 0.4(6) . . . . ? C12 C13 C14 C15 -0.4(6) . . . . ? C13 C14 C15 C10 0.2(6) . . . . ? C11 C10 C15 C14 -0.1(5) . . . . ? C7 C10 C15 C14 179.2(3) . . . . ? C7 C8 C16 C21 -176.1(3) . . . . ? C9 C8 C16 C21 -13.0(5) . . . . ? Co1 C8 C16 C21 85.8(4) . . . . ? C7 C8 C16 C17 1.2(5) . . . . ? C9 C8 C16 C17 164.3(3) . . . . ? Co1 C8 C16 C17 -96.9(3) . . . . ? C21 C16 C17 C18 -0.6(5) . . . . ? C8 C16 C17 C18 -178.0(3) . . . . ? C16 C17 C18 C19 -0.1(5) . . . . ? C17 C18 C19 C20 0.4(5) . . . . ? C18 C19 C20 C21 0.0(5) . . . . ? C19 C20 C21 C16 -0.6(5) . . . . ? C17 C16 C21 C20 0.9(5) . . . . ? C8 C16 C21 C20 178.2(3) . . . . ? C6 C9 C22 C27 48.2(5) . . . . ? C8 C9 C22 C27 -117.5(4) . . . . ? Co1 C9 C22 C27 146.9(3) . . . . ? C6 C9 C22 C23 -131.2(4) . . . . ? C8 C9 C22 C23 63.2(5) . . . . ? Co1 C9 C22 C23 -32.4(4) . . . . ? C27 C22 C23 C24 -2.4(5) . . . . ? C9 C22 C23 C24 177.0(3) . . . . ? C22 C23 C24 C25 0.9(5) . . . . ? C23 C24 C25 C26 1.7(5) . . . . ? C24 C25 C26 C27 -2.7(5) . . . . ? C25 C26 C27 C22 1.1(5) . . . . ? C23 C22 C27 C26 1.4(5) . . . . ? C9 C22 C27 C26 -178.0(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.175 _refine_diff_density_min -0.349 _refine_diff_density_rms 0.096 #===END # Attachment '8.cif' ##Crystallographic data of 8 data_8 _database_code_depnum_ccdc_archive 'CCDC 803904' #TrackingRef '8.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C75 H55 Co3, C H Cl3' _chemical_formula_sum 'C76 H56 Cl3 Co3' _chemical_formula_weight 1252.35 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.236(4) _cell_length_b 13.546(4) _cell_length_c 20.574(6) _cell_angle_alpha 85.371(6) _cell_angle_beta 74.270(6) _cell_angle_gamma 79.674(6) _cell_volume 2963.7(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4987 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 22.43 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.228 _exptl_crystal_size_mid 0.134 _exptl_crystal_size_min 0.084 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.403 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 1.010 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.845 _exptl_absorpt_correction_T_max 0.923 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 29676 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_sigmaI/netI 0.0697 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 25.50 _reflns_number_total 10971 _reflns_number_gt 8392 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+3.7294P] 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 10971 _refine_ls_number_parameters 742 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1014 _refine_ls_R_factor_gt 0.0752 _refine_ls_wR_factor_ref 0.1820 _refine_ls_wR_factor_gt 0.1697 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.010 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 -0.11271(6) 0.44497(5) 0.30794(3) 0.03183(18) Uani 1 1 d . . . Co2 Co -0.05864(6) 0.07562(5) 0.33940(3) 0.03614(19) Uani 1 1 d . . . Co3 Co 0.25053(6) 0.54956(5) 0.26037(3) 0.03248(18) Uani 1 1 d . . . Cl1 Cl 0.4360(10) 0.8714(5) 0.1817(3) 0.376(6) Uani 1 1 d . . . Cl2 Cl 0.6150(4) 0.8995(4) 0.0732(3) 0.250(2) Uani 1 1 d . . . Cl3 Cl 0.3644(6) 0.9126(4) 0.0854(7) 0.408(7) Uani 1 1 d . . . C1 C -0.2591(5) 0.4814(4) 0.3926(3) 0.0522(15) Uani 1 1 d . . . H1 H -0.2826 0.4383 0.4330 0.063 Uiso 1 1 calc R . . C2 C -0.3047(5) 0.4867(4) 0.3343(3) 0.0538(15) Uani 1 1 d . . . H2 H -0.3656 0.4480 0.3273 0.065 Uiso 1 1 calc R . . C3 C -0.2480(5) 0.5597(4) 0.2885(3) 0.0545(15) Uani 1 1 d . . . H3 H -0.2626 0.5795 0.2441 0.065 Uiso 1 1 calc R . . C4 C -0.1692(6) 0.5988(4) 0.3178(3) 0.0564(16) Uani 1 1 d . . . H4 H -0.1184 0.6506 0.2974 0.068 Uiso 1 1 calc R . . C5 C -0.1760(6) 0.5517(4) 0.3823(3) 0.0537(15) Uani 1 1 d . . . H5 H -0.1304 0.5650 0.4142 0.064 Uiso 1 1 calc R . . C6 C -0.0513(4) 0.3003(3) 0.2885(2) 0.0290(10) Uani 1 1 d . . . C7 C -0.0249(4) 0.3656(3) 0.2267(2) 0.0276(10) Uani 1 1 d . . . C8 C 0.0640(4) 0.4078(3) 0.2528(2) 0.0283(10) Uani 1 1 d . . . C9 C 0.0359(4) 0.3442(3) 0.3151(2) 0.0302(10) Uani 1 1 d . . . C10 C 0.0629(6) 0.0488(5) 0.4009(3) 0.0611(17) Uani 1 1 d . . . H10 H 0.0776 0.0975 0.4294 0.073 Uiso 1 1 calc R . . C11 C 0.1285(6) 0.0293(5) 0.3341(4) 0.0688(19) Uani 1 1 d . . . H11 H 0.1975 0.0624 0.3072 0.083 Uiso 1 1 calc R . . C12 C 0.0799(7) -0.0462(5) 0.3119(4) 0.076(2) Uani 1 1 d . . . H12 H 0.1094 -0.0755 0.2671 0.091 Uiso 1 1 calc R . . C13 C -0.0172(8) -0.0735(5) 0.3653(4) 0.074(2) Uani 1 1 d . . . H13 H -0.0674 -0.1253 0.3645 0.089 Uiso 1 1 calc R . . C14 C -0.0282(7) -0.0157(5) 0.4202(3) 0.0666(18) Uani 1 1 d . . . H14 H -0.0879 -0.0194 0.4646 0.080 Uiso 1 1 calc R . . C15 C -0.1140(4) 0.2122(3) 0.3047(2) 0.0283(10) Uani 1 1 d . . . C16 C -0.1215(4) 0.1339(3) 0.2617(2) 0.0292(10) Uani 1 1 d . . . C17 C -0.2215(4) 0.0987(3) 0.3159(2) 0.0336(11) Uani 1 1 d . . . C18 C -0.2129(5) 0.1765(4) 0.3589(2) 0.0349(11) Uani 1 1 d . . . C19 C 0.1822(7) 0.5579(5) 0.3633(3) 0.0600(17) Uani 1 1 d . . . H19 H 0.1174 0.5222 0.3920 0.072 Uiso 1 1 calc R . . C20 C 0.1626(6) 0.6525(5) 0.3327(3) 0.0593(16) Uani 1 1 d . . . H20 H 0.0810 0.6951 0.3360 0.071 Uiso 1 1 calc R . . C21 C 0.2767(7) 0.6768(5) 0.2977(3) 0.0602(17) Uani 1 1 d . . . H21 H 0.2902 0.7396 0.2719 0.072 Uiso 1 1 calc R . . C22 C 0.3711(6) 0.5975(6) 0.3063(3) 0.0667(19) Uani 1 1 d . . . H22 H 0.4617 0.5949 0.2879 0.080 Uiso 1 1 calc R . . C23 C 0.3115(7) 0.5240(5) 0.3471(3) 0.0675(19) Uani 1 1 d . . . H23 H 0.3532 0.4597 0.3620 0.081 Uiso 1 1 calc R . . C24 C 0.1616(4) 0.4660(3) 0.2203(2) 0.0284(10) Uani 1 1 d . . . C25 C 0.1730(4) 0.5630(3) 0.1828(2) 0.0318(10) Uani 1 1 d . . . C26 C 0.3095(4) 0.5331(3) 0.1618(2) 0.0328(10) Uani 1 1 d . . . C27 C 0.2979(4) 0.4370(3) 0.1992(2) 0.0293(10) Uani 1 1 d . . . C28 C 0.0905(4) 0.3143(4) 0.3727(2) 0.0338(11) Uani 1 1 d . . . C29 C 0.2138(5) 0.2672(4) 0.3625(3) 0.0500(14) Uani 1 1 d . . . H29 H 0.2635 0.2577 0.3186 0.060 Uiso 1 1 calc R . . C30 C 0.2648(6) 0.2341(5) 0.4155(3) 0.0648(18) Uani 1 1 d . . . H30 H 0.3481 0.2032 0.4072 0.078 Uiso 1 1 calc R . . C31 C 0.1927(7) 0.2466(5) 0.4809(3) 0.0654(18) Uani 1 1 d . . . H31 H 0.2268 0.2245 0.5170 0.078 Uiso 1 1 calc R . . C32 C 0.0718(7) 0.2913(5) 0.4921(3) 0.0628(17) Uani 1 1 d . . . H32 H 0.0224 0.2988 0.5363 0.075 Uiso 1 1 calc R . . C33 C 0.0200(5) 0.3261(4) 0.4389(2) 0.0480(14) Uani 1 1 d . . . H33 H -0.0630 0.3578 0.4478 0.058 Uiso 1 1 calc R . . C34 C -0.0596(5) 0.1137(3) 0.1902(2) 0.0339(11) Uani 1 1 d . . . C35 C 0.0679(6) 0.1226(4) 0.1644(3) 0.0512(14) Uani 1 1 d . . . H35 H 0.1140 0.1347 0.1934 0.061 Uiso 1 1 calc R . . C36 C 0.1235(8) 0.1135(5) 0.0972(3) 0.075(2) Uani 1 1 d . . . H36 H 0.2075 0.1200 0.0810 0.090 Uiso 1 1 calc R . . C37 C 0.0610(10) 0.0953(5) 0.0534(3) 0.087(3) Uani 1 1 d . . . H37 H 0.1017 0.0891 0.0077 0.104 Uiso 1 1 calc R . . C38 C -0.0634(9) 0.0861(5) 0.0764(3) 0.076(2) Uani 1 1 d . . . H38 H -0.1073 0.0740 0.0463 0.091 Uiso 1 1 calc R . . C39 C -0.1241(6) 0.0949(4) 0.1456(3) 0.0523(15) Uani 1 1 d . . . H39 H -0.2081 0.0880 0.1613 0.063 Uiso 1 1 calc R . . C40 C -0.2981(5) 0.0196(4) 0.3243(3) 0.0434(13) Uani 1 1 d . . . C41 C -0.2659(6) -0.0575(4) 0.2805(3) 0.0598(16) Uani 1 1 d . . . H41 H -0.1939 -0.0589 0.2450 0.072 Uiso 1 1 calc R . . C42 C -0.3360(8) -0.1327(5) 0.2870(4) 0.088(2) Uani 1 1 d . . . H42 H -0.3117 -0.1843 0.2565 0.106 Uiso 1 1 calc R . . C43 C -0.4431(9) -0.1306(7) 0.3397(5) 0.111(3) Uani 1 1 d . . . H43 H -0.4927 -0.1801 0.3445 0.133 Uiso 1 1 calc R . . C44 C -0.4753(8) -0.0557(7) 0.3842(5) 0.110(3) Uani 1 1 d . . . H44 H -0.5464 -0.0556 0.4201 0.132 Uiso 1 1 calc R . . C45 C -0.4053(7) 0.0204(5) 0.3775(4) 0.077(2) Uani 1 1 d . . . H45 H -0.4296 0.0716 0.4082 0.092 Uiso 1 1 calc R . . C46 C -0.2934(5) 0.2218(4) 0.4224(2) 0.0425(13) Uani 1 1 d . . . C47 C -0.4130(5) 0.2718(4) 0.4244(3) 0.0514(14) Uani 1 1 d . . . H47 H -0.4437 0.2718 0.3867 0.062 Uiso 1 1 calc R . . C48 C -0.4874(6) 0.3213(5) 0.4805(3) 0.0656(18) Uani 1 1 d . . . H48 H -0.5681 0.3531 0.4808 0.079 Uiso 1 1 calc R . . C49 C -0.4434(7) 0.3243(5) 0.5361(3) 0.076(2) Uani 1 1 d . . . H49 H -0.4926 0.3596 0.5737 0.091 Uiso 1 1 calc R . . C50 C -0.3262(7) 0.2746(6) 0.5355(3) 0.073(2) Uani 1 1 d . . . H50 H -0.2965 0.2753 0.5735 0.087 Uiso 1 1 calc R . . C51 C -0.2497(6) 0.2226(5) 0.4790(3) 0.0561(15) Uani 1 1 d . . . H51 H -0.1702 0.1888 0.4796 0.067 Uiso 1 1 calc R . . C52 C -0.0550(4) 0.3696(3) 0.1623(2) 0.0303(10) Uani 1 1 d . . . C53 C -0.1709(5) 0.3525(4) 0.1570(3) 0.0407(12) Uani 1 1 d . . . H53 H -0.2332 0.3431 0.1962 0.049 Uiso 1 1 calc R . . C54 C -0.1950(6) 0.3493(4) 0.0949(3) 0.0539(15) Uani 1 1 d . . . H54 H -0.2723 0.3366 0.0925 0.065 Uiso 1 1 calc R . . C55 C -0.1046(6) 0.3650(5) 0.0368(3) 0.0567(16) Uani 1 1 d . . . H55 H -0.1206 0.3630 -0.0051 0.068 Uiso 1 1 calc R . . C56 C 0.0088(6) 0.3834(4) 0.0405(3) 0.0511(14) Uani 1 1 d . . . H56 H 0.0698 0.3942 0.0010 0.061 Uiso 1 1 calc R . . C57 C 0.0341(5) 0.3862(4) 0.1030(2) 0.0410(12) Uani 1 1 d . . . H57 H 0.1115 0.3994 0.1048 0.049 Uiso 1 1 calc R . . C58 C 0.0875(4) 0.6497(3) 0.1649(2) 0.0340(11) Uani 1 1 d . . . C59 C -0.0256(5) 0.6387(4) 0.1545(3) 0.0418(12) Uani 1 1 d . . . H59 H -0.0492 0.5755 0.1601 0.050 Uiso 1 1 calc R . . C60 C -0.1048(6) 0.7201(4) 0.1359(3) 0.0531(15) Uani 1 1 d . . . H60 H -0.1803 0.7112 0.1287 0.064 Uiso 1 1 calc R . . C61 C -0.0717(6) 0.8141(4) 0.1282(3) 0.0540(15) Uani 1 1 d . . . H61 H -0.1254 0.8691 0.1165 0.065 Uiso 1 1 calc R . . C62 C 0.0411(6) 0.8263(4) 0.1376(3) 0.0587(16) Uani 1 1 d . . . H62 H 0.0645 0.8895 0.1315 0.070 Uiso 1 1 calc R . . C63 C 0.1194(6) 0.7456(4) 0.1561(3) 0.0496(14) Uani 1 1 d . . . H63 H 0.1951 0.7550 0.1628 0.059 Uiso 1 1 calc R . . C64 C 0.4123(5) 0.5704(4) 0.1112(2) 0.0368(11) Uani 1 1 d . . . C65 C 0.3919(6) 0.6182(4) 0.0518(3) 0.0530(15) Uani 1 1 d . . . H65 H 0.3116 0.6291 0.0455 0.064 Uiso 1 1 calc R . . C66 C 0.4892(7) 0.6500(5) 0.0017(3) 0.0693(19) Uani 1 1 d . . . H66 H 0.4740 0.6819 -0.0377 0.083 Uiso 1 1 calc R . . C67 C 0.6079(7) 0.6340(5) 0.0106(4) 0.073(2) Uani 1 1 d . . . H67 H 0.6731 0.6559 -0.0225 0.088 Uiso 1 1 calc R . . C68 C 0.6306(6) 0.5859(5) 0.0681(4) 0.0665(18) Uani 1 1 d . . . H68 H 0.7115 0.5739 0.0735 0.080 Uiso 1 1 calc R . . C69 C 0.5329(5) 0.5549(4) 0.1185(3) 0.0523(14) Uani 1 1 d . . . H69 H 0.5491 0.5233 0.1578 0.063 Uiso 1 1 calc R . . C70 C 0.3763(4) 0.3377(3) 0.1999(2) 0.0310(10) Uani 1 1 d . . . C71 C 0.4819(5) 0.3192(4) 0.2241(3) 0.0438(13) Uani 1 1 d . . . H71 H 0.5097 0.3725 0.2381 0.053 Uiso 1 1 calc R . . C72 C 0.5466(5) 0.2232(5) 0.2281(4) 0.0628(17) Uani 1 1 d . . . H72 H 0.6167 0.2123 0.2451 0.075 Uiso 1 1 calc R . . C73 C 0.5086(6) 0.1453(4) 0.2073(4) 0.0637(17) Uani 1 1 d . . . H73 H 0.5521 0.0806 0.2104 0.076 Uiso 1 1 calc R . . C74 C 0.4050(6) 0.1611(4) 0.1813(3) 0.0631(17) Uani 1 1 d . . . H74 H 0.3797 0.1074 0.1662 0.076 Uiso 1 1 calc R . . C75 C 0.3393(5) 0.2570(4) 0.1778(3) 0.0449(13) Uani 1 1 d . . . H75 H 0.2696 0.2676 0.1604 0.054 Uiso 1 1 calc R . . C76 C 0.4907(11) 0.8499(11) 0.1028(8) 0.168(6) Uani 1 1 d . . . H76 H 0.504(12) 0.778(10) 0.093(7) 0.202 Uiso 1 1 calc . . . 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 0.0292(3) 0.0318(4) 0.0311(4) -0.0048(3) -0.0027(3) -0.0023(3) Co2 0.0456(4) 0.0346(4) 0.0281(4) 0.0049(3) -0.0112(3) -0.0064(3) Co3 0.0339(4) 0.0332(4) 0.0304(4) -0.0053(3) -0.0069(3) -0.0061(3) Cl1 0.639(15) 0.240(6) 0.223(6) -0.040(5) 0.066(8) -0.268(9) Cl2 0.124(3) 0.286(6) 0.300(6) -0.013(5) 0.028(3) -0.060(3) Cl3 0.232(6) 0.159(5) 0.88(2) 0.021(8) -0.240(10) -0.031(4) C1 0.042(3) 0.049(3) 0.053(4) -0.014(3) 0.005(3) 0.005(3) C2 0.026(3) 0.060(4) 0.068(4) -0.013(3) -0.004(3) 0.003(3) C3 0.046(3) 0.048(3) 0.055(4) 0.004(3) -0.005(3) 0.015(3) C4 0.055(4) 0.036(3) 0.067(4) -0.010(3) 0.002(3) -0.001(3) C5 0.062(4) 0.042(3) 0.050(3) -0.025(3) 0.000(3) -0.001(3) C6 0.027(2) 0.033(3) 0.024(2) -0.0039(19) -0.0027(18) -0.0018(19) C7 0.029(2) 0.026(2) 0.024(2) -0.0015(18) -0.0005(18) -0.0036(19) C8 0.028(2) 0.027(2) 0.026(2) -0.0016(19) -0.0030(19) -0.0023(19) C9 0.028(2) 0.034(3) 0.026(2) -0.0020(19) -0.0028(19) -0.005(2) C10 0.077(4) 0.057(4) 0.061(4) 0.015(3) -0.044(4) -0.009(3) C11 0.056(4) 0.075(5) 0.076(5) 0.017(4) -0.031(4) 0.000(3) C12 0.097(6) 0.058(4) 0.065(4) -0.010(4) -0.036(4) 0.034(4) C13 0.104(6) 0.039(4) 0.091(6) 0.015(4) -0.052(5) -0.010(4) C14 0.086(5) 0.072(4) 0.049(4) 0.031(3) -0.035(3) -0.018(4) C15 0.028(2) 0.029(2) 0.025(2) 0.0001(18) -0.0043(19) -0.0011(19) C16 0.033(2) 0.030(2) 0.025(2) -0.0014(19) -0.0066(19) -0.004(2) C17 0.041(3) 0.031(3) 0.028(2) 0.001(2) -0.005(2) -0.010(2) C18 0.042(3) 0.036(3) 0.026(2) -0.004(2) -0.005(2) -0.008(2) C19 0.082(5) 0.071(4) 0.029(3) -0.013(3) -0.003(3) -0.031(4) C20 0.065(4) 0.062(4) 0.051(4) -0.029(3) -0.018(3) 0.008(3) C21 0.094(5) 0.048(4) 0.049(4) -0.012(3) -0.024(4) -0.028(4) C22 0.053(4) 0.105(6) 0.055(4) -0.023(4) -0.020(3) -0.031(4) C23 0.101(6) 0.060(4) 0.050(4) -0.014(3) -0.045(4) 0.010(4) C24 0.031(2) 0.029(2) 0.028(2) -0.0029(19) -0.0099(19) -0.0059(19) C25 0.035(3) 0.027(2) 0.034(3) -0.001(2) -0.009(2) -0.006(2) C26 0.037(3) 0.030(2) 0.032(3) -0.004(2) -0.008(2) -0.005(2) C27 0.030(2) 0.030(2) 0.027(2) -0.0036(19) -0.0047(19) -0.0052(19) C28 0.038(3) 0.037(3) 0.029(2) 0.002(2) -0.011(2) -0.012(2) C29 0.036(3) 0.070(4) 0.042(3) 0.012(3) -0.010(2) -0.010(3) C30 0.050(4) 0.088(5) 0.061(4) 0.019(4) -0.025(3) -0.015(3) C31 0.074(5) 0.092(5) 0.041(3) 0.020(3) -0.029(3) -0.029(4) C32 0.076(5) 0.088(5) 0.027(3) -0.004(3) -0.014(3) -0.016(4) C33 0.049(3) 0.061(4) 0.032(3) -0.004(3) -0.009(2) -0.003(3) C34 0.049(3) 0.023(2) 0.028(2) -0.0019(19) -0.008(2) -0.005(2) C35 0.062(4) 0.046(3) 0.039(3) -0.008(2) 0.002(3) -0.011(3) C36 0.101(6) 0.055(4) 0.046(4) -0.012(3) 0.028(4) -0.020(4) C37 0.145(8) 0.059(4) 0.032(4) -0.007(3) 0.012(5) -0.007(5) C38 0.144(8) 0.049(4) 0.040(4) -0.015(3) -0.042(4) 0.004(4) C39 0.078(4) 0.039(3) 0.040(3) -0.010(2) -0.023(3) 0.005(3) C40 0.048(3) 0.039(3) 0.044(3) -0.001(2) -0.006(2) -0.018(2) C41 0.073(4) 0.043(3) 0.060(4) -0.007(3) -0.002(3) -0.022(3) C42 0.120(7) 0.062(5) 0.084(5) -0.014(4) -0.002(5) -0.049(5) C43 0.135(8) 0.090(6) 0.113(7) -0.013(5) 0.003(6) -0.086(6) C44 0.102(6) 0.103(7) 0.117(7) -0.028(6) 0.025(5) -0.071(6) C45 0.082(5) 0.071(5) 0.072(5) -0.010(4) 0.012(4) -0.043(4) C46 0.050(3) 0.046(3) 0.031(3) -0.007(2) 0.004(2) -0.025(3) C47 0.043(3) 0.064(4) 0.042(3) -0.011(3) 0.000(3) -0.008(3) C48 0.052(4) 0.077(5) 0.060(4) -0.021(3) 0.006(3) -0.014(3) C49 0.069(5) 0.086(5) 0.058(4) -0.034(4) 0.023(4) -0.022(4) C50 0.094(6) 0.095(5) 0.033(3) -0.018(3) -0.004(3) -0.040(5) C51 0.059(4) 0.073(4) 0.037(3) -0.009(3) -0.001(3) -0.026(3) C52 0.037(3) 0.024(2) 0.027(2) 0.0024(18) -0.005(2) -0.0022(19) C53 0.037(3) 0.046(3) 0.039(3) 0.005(2) -0.009(2) -0.012(2) C54 0.056(4) 0.063(4) 0.054(4) 0.007(3) -0.033(3) -0.017(3) C55 0.076(4) 0.067(4) 0.034(3) 0.003(3) -0.030(3) -0.010(3) C56 0.062(4) 0.062(4) 0.027(3) 0.004(3) -0.010(3) -0.008(3) C57 0.043(3) 0.045(3) 0.034(3) -0.001(2) -0.008(2) -0.009(2) C58 0.038(3) 0.035(3) 0.026(2) 0.000(2) -0.004(2) -0.004(2) C59 0.042(3) 0.035(3) 0.046(3) 0.001(2) -0.010(2) -0.004(2) C60 0.056(4) 0.049(3) 0.057(4) -0.007(3) -0.024(3) 0.002(3) C61 0.068(4) 0.042(3) 0.050(3) 0.003(3) -0.025(3) 0.009(3) C62 0.081(5) 0.029(3) 0.069(4) 0.007(3) -0.028(4) -0.008(3) C63 0.056(3) 0.038(3) 0.058(4) 0.004(3) -0.020(3) -0.013(3) C64 0.038(3) 0.033(3) 0.035(3) -0.005(2) 0.001(2) -0.009(2) C65 0.054(4) 0.068(4) 0.036(3) 0.002(3) -0.007(3) -0.017(3) C66 0.080(5) 0.084(5) 0.036(3) 0.009(3) 0.002(3) -0.026(4) C67 0.060(4) 0.070(5) 0.068(5) 0.005(4) 0.024(4) -0.017(4) C68 0.040(3) 0.063(4) 0.086(5) -0.001(4) 0.003(3) -0.015(3) C69 0.041(3) 0.050(3) 0.059(4) 0.004(3) -0.002(3) -0.010(3) C70 0.030(2) 0.032(3) 0.028(2) -0.0022(19) -0.0026(19) -0.005(2) C71 0.037(3) 0.041(3) 0.054(3) -0.003(2) -0.012(2) -0.007(2) C72 0.039(3) 0.057(4) 0.094(5) 0.007(3) -0.030(3) 0.004(3) C73 0.056(4) 0.036(3) 0.097(5) -0.007(3) -0.021(4) 0.003(3) C74 0.062(4) 0.041(3) 0.088(5) -0.011(3) -0.021(4) -0.004(3) C75 0.046(3) 0.038(3) 0.052(3) -0.006(2) -0.016(3) -0.004(2) C76 0.100(8) 0.160(12) 0.215(15) -0.103(11) 0.007(9) 0.023(8) _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 C7 1.984(4) . ? Co1 C9 1.989(4) . ? Co1 C6 1.993(4) . ? Co1 C8 1.998(4) . ? Co1 C2 2.060(5) . ? Co1 C3 2.065(5) . ? Co1 C1 2.068(5) . ? Co1 C4 2.077(5) . ? Co1 C5 2.082(5) . ? Co2 C16 1.972(4) . ? Co2 C18 1.974(5) . ? Co2 C17 1.982(5) . ? Co2 C15 1.984(4) . ? Co2 C13 2.051(6) . ? Co2 C12 2.054(6) . ? Co2 C14 2.057(5) . ? Co2 C11 2.059(6) . ? Co2 C10 2.069(6) . ? Co3 C27 1.962(4) . ? Co3 C26 1.974(5) . ? Co3 C24 1.990(4) . ? Co3 C25 1.998(5) . ? Co3 C21 2.040(5) . ? Co3 C20 2.044(5) . ? Co3 C19 2.052(5) . ? Co3 C23 2.062(6) . ? Co3 C22 2.064(6) . ? Cl1 C76 1.603(15) . ? Cl2 C76 1.606(15) . ? Cl3 C76 1.630(15) . ? C1 C5 1.414(8) . ? C1 C2 1.418(8) . ? C1 H1 0.9800 . ? C2 C3 1.421(8) . ? C2 H2 0.9800 . ? C3 C4 1.391(8) . ? C3 H3 0.9800 . ? C4 C5 1.415(8) . ? C4 H4 0.9800 . ? C5 H5 0.9800 . ? C6 C15 1.462(6) . ? C6 C9 1.472(6) . ? C6 C7 1.481(6) . ? C7 C52 1.450(6) . ? C7 C8 1.469(6) . ? C8 C24 1.449(6) . ? C8 C9 1.477(6) . ? C9 C28 1.475(6) . ? C10 C11 1.393(9) . ? C10 C14 1.419(9) . ? C10 H10 0.9800 . ? C11 C12 1.401(10) . ? C11 H11 0.9800 . ? C12 C13 1.402(10) . ? C12 H12 0.9800 . ? C13 C14 1.390(9) . ? C13 H13 0.9800 . ? C14 H14 0.9800 . ? C15 C16 1.463(6) . ? C15 C18 1.466(6) . ? C16 C34 1.470(6) . ? C16 C17 1.471(6) . ? C17 C40 1.462(6) . ? C17 C18 1.462(6) . ? C18 C46 1.480(6) . ? C19 C20 1.390(9) . ? C19 C23 1.399(9) . ? C19 H19 0.9800 . ? C20 C21 1.372(9) . ? C20 H20 0.9800 . ? C21 C22 1.405(9) . ? C21 H21 0.9800 . ? C22 C23 1.394(9) . ? C22 H22 0.9800 . ? C23 H23 0.9800 . ? C24 C27 1.463(6) . ? C24 C25 1.476(6) . ? C25 C26 1.467(6) . ? C25 C58 1.468(6) . ? C26 C64 1.465(6) . ? C26 C27 1.466(6) . ? C27 C70 1.472(6) . ? C28 C33 1.383(7) . ? C28 C29 1.385(7) . ? C29 C30 1.373(8) . ? C29 H29 0.9300 . ? C30 C31 1.376(9) . ? C30 H30 0.9300 . ? C31 C32 1.350(9) . ? C31 H31 0.9300 . ? C32 C33 1.387(8) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C39 1.379(7) . ? C34 C35 1.409(7) . ? C35 C36 1.360(8) . ? C35 H35 0.9300 . ? C36 C37 1.344(11) . ? C36 H36 0.9300 . ? C37 C38 1.373(11) . ? C37 H37 0.9300 . ? C38 C39 1.407(9) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 C41 1.368(7) . ? C40 C45 1.390(8) . ? C41 C42 1.373(8) . ? C41 H41 0.9300 . ? C42 C43 1.381(11) . ? C42 H42 0.9300 . ? C43 C44 1.355(11) . ? C43 H43 0.9300 . ? C44 C45 1.382(9) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C51 1.383(7) . ? C46 C47 1.384(8) . ? C47 C48 1.372(8) . ? C47 H47 0.9300 . ? C48 C49 1.371(10) . ? C48 H48 0.9300 . ? C49 C50 1.365(10) . ? C49 H49 0.9300 . ? C50 C51 1.400(8) . ? C50 H50 0.9300 . ? C51 H51 0.9300 . ? C52 C57 1.384(6) . ? C52 C53 1.395(7) . ? C53 C54 1.382(7) . ? C53 H53 0.9300 . ? C54 C55 1.373(8) . ? C54 H54 0.9300 . ? C55 C56 1.365(8) . ? C55 H55 0.9300 . ? C56 C57 1.394(7) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C58 C59 1.380(7) . ? C58 C63 1.393(7) . ? C59 C60 1.385(7) . ? C59 H59 0.9300 . ? C60 C61 1.374(8) . ? C60 H60 0.9300 . ? C61 C62 1.374(8) . ? C61 H61 0.9300 . ? C62 C63 1.372(8) . ? C62 H62 0.9300 . ? C63 H63 0.9300 . ? C64 C69 1.381(7) . ? C64 C65 1.391(7) . ? C65 C66 1.389(8) . ? C65 H65 0.9300 . ? C66 C67 1.372(9) . ? C66 H66 0.9300 . ? C67 C68 1.366(9) . ? C67 H67 0.9300 . ? C68 C69 1.391(8) . ? C68 H68 0.9300 . ? C69 H69 0.9300 . ? C70 C71 1.383(7) . ? C70 C75 1.385(7) . ? C71 C72 1.379(8) . ? C71 H71 0.9300 . ? C72 C73 1.346(8) . ? C72 H72 0.9300 . ? C73 C74 1.384(8) . ? C73 H73 0.9300 . ? C74 C75 1.381(7) . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? C76 H76 0.99(13) . ? 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 C7 Co1 C9 63.50(18) . . ? C7 Co1 C6 43.74(17) . . ? C9 Co1 C6 43.38(18) . . ? C7 Co1 C8 43.28(17) . . ? C9 Co1 C8 43.47(17) . . ? C6 Co1 C8 62.82(18) . . ? C7 Co1 C2 121.4(2) . . ? C9 Co1 C2 148.4(2) . . ? C6 Co1 C2 115.3(2) . . ? C8 Co1 C2 161.6(2) . . ? C7 Co1 C3 111.9(2) . . ? C9 Co1 C3 171.1(2) . . ? C6 Co1 C3 139.0(2) . . ? C8 Co1 C3 127.8(2) . . ? C2 Co1 C3 40.3(2) . . ? C7 Co1 C1 153.3(2) . . ? C9 Co1 C1 120.3(2) . . ? C6 Co1 C1 118.2(2) . . ? C8 Co1 C1 158.2(2) . . ? C2 Co1 C1 40.2(2) . . ? C3 Co1 C1 67.4(2) . . ? C7 Co1 C4 130.4(2) . . ? C9 Co1 C4 137.1(2) . . ? C6 Co1 C4 174.1(2) . . ? C8 Co1 C4 113.2(2) . . ? C2 Co1 C4 66.9(2) . . ? C3 Co1 C4 39.3(2) . . ? C1 Co1 C4 67.2(2) . . ? C7 Co1 C5 166.4(2) . . ? C9 Co1 C5 116.0(2) . . ? C6 Co1 C5 145.8(2) . . ? C8 Co1 C5 126.0(2) . . ? C2 Co1 C5 66.9(2) . . ? C3 Co1 C5 66.5(3) . . ? C1 Co1 C5 39.9(2) . . ? C4 Co1 C5 39.8(2) . . ? C16 Co2 C18 63.03(18) . . ? C16 Co2 C17 43.68(18) . . ? C18 Co2 C17 43.38(19) . . ? C16 Co2 C15 43.40(18) . . ? C18 Co2 C15 43.48(18) . . ? C17 Co2 C15 63.34(18) . . ? C16 Co2 C13 127.6(2) . . ? C18 Co2 C13 134.2(3) . . ? C17 Co2 C13 108.4(3) . . ? C15 Co2 C13 170.5(2) . . ? C16 Co2 C12 111.1(2) . . ? C18 Co2 C12 168.1(3) . . ? C17 Co2 C12 125.0(3) . . ? C15 Co2 C12 139.8(3) . . ? C13 Co2 C12 39.9(3) . . ? C16 Co2 C14 162.6(2) . . ? C18 Co2 C14 115.5(2) . . ? C17 Co2 C14 122.1(2) . . ? C15 Co2 C14 148.1(2) . . ? C13 Co2 C14 39.6(3) . . ? C12 Co2 C14 66.7(3) . . ? C16 Co2 C11 123.6(2) . . ? C18 Co2 C11 152.0(3) . . ? C17 Co2 C11 161.3(3) . . ? C15 Co2 C11 119.2(2) . . ? C13 Co2 C11 66.9(3) . . ? C12 Co2 C11 39.8(3) . . ? C14 Co2 C11 66.8(3) . . ? C16 Co2 C10 156.5(2) . . ? C18 Co2 C10 123.0(2) . . ? C17 Co2 C10 157.4(2) . . ? C15 Co2 C10 122.4(2) . . ? C13 Co2 C10 67.0(3) . . ? C12 Co2 C10 66.8(3) . . ? C14 Co2 C10 40.2(2) . . ? C11 Co2 C10 39.5(3) . . ? C27 Co3 C26 43.73(18) . . ? C27 Co3 C24 43.45(18) . . ? C26 Co3 C24 63.23(18) . . ? C27 Co3 C25 63.16(18) . . ? C26 Co3 C25 43.34(19) . . ? C24 Co3 C25 43.46(18) . . ? C27 Co3 C21 154.5(2) . . ? C26 Co3 C21 117.7(2) . . ? C24 Co3 C21 155.8(2) . . ? C25 Co3 C21 118.5(2) . . ? C27 Co3 C20 166.2(2) . . ? C26 Co3 C20 143.0(2) . . ? C24 Co3 C20 124.0(2) . . ? C25 Co3 C20 112.9(2) . . ? C21 Co3 C20 39.3(2) . . ? C27 Co3 C19 132.7(2) . . ? C26 Co3 C19 175.7(2) . . ? C24 Co3 C19 112.7(2) . . ? C25 Co3 C19 134.7(2) . . ? C21 Co3 C19 66.4(2) . . ? C20 Co3 C19 39.7(2) . . ? C27 Co3 C23 115.4(2) . . ? C26 Co3 C23 141.6(3) . . ? C24 Co3 C23 129.6(2) . . ? C25 Co3 C23 172.0(3) . . ? C21 Co3 C23 66.5(3) . . ? C20 Co3 C23 66.5(3) . . ? C19 Co3 C23 39.7(3) . . ? C27 Co3 C22 124.2(2) . . ? C26 Co3 C22 116.8(2) . . ? C24 Co3 C22 164.0(3) . . ? C25 Co3 C22 148.3(3) . . ? C21 Co3 C22 40.0(3) . . ? C20 Co3 C22 66.6(3) . . ? C19 Co3 C22 66.7(3) . . ? C23 Co3 C22 39.5(3) . . ? C5 C1 C2 107.4(5) . . ? C5 C1 Co1 70.6(3) . . ? C2 C1 Co1 69.6(3) . . ? C5 C1 H1 126.3 . . ? C2 C1 H1 126.3 . . ? Co1 C1 H1 126.3 . . ? C1 C2 C3 107.8(5) . . ? C1 C2 Co1 70.2(3) . . ? C3 C2 Co1 70.0(3) . . ? C1 C2 H2 126.1 . . ? C3 C2 H2 126.1 . . ? Co1 C2 H2 126.1 . . ? C4 C3 C2 108.4(6) . . ? C4 C3 Co1 70.8(3) . . ? C2 C3 Co1 69.6(3) . . ? C4 C3 H3 125.8 . . ? C2 C3 H3 125.8 . . ? Co1 C3 H3 125.8 . . ? C3 C4 C5 108.2(5) . . ? C3 C4 Co1 69.9(3) . . ? C5 C4 Co1 70.3(3) . . ? C3 C4 H4 125.9 . . ? C5 C4 H4 125.9 . . ? Co1 C4 H4 125.9 . . ? C1 C5 C4 108.3(6) . . ? C1 C5 Co1 69.5(3) . . ? C4 C5 Co1 69.9(3) . . ? C1 C5 H5 125.9 . . ? C4 C5 H5 125.9 . . ? Co1 C5 H5 125.9 . . ? C15 C6 C9 136.3(4) . . ? C15 C6 C7 131.9(4) . . ? C9 C6 C7 90.2(3) . . ? C15 C6 Co1 131.8(3) . . ? C9 C6 Co1 68.2(2) . . ? C7 C6 Co1 67.8(2) . . ? C52 C7 C8 135.3(4) . . ? C52 C7 C6 134.0(4) . . ? C8 C7 C6 89.7(3) . . ? C52 C7 Co1 128.9(3) . . ? C8 C7 Co1 68.9(2) . . ? C6 C7 Co1 68.4(2) . . ? C24 C8 C7 131.9(4) . . ? C24 C8 C9 135.6(4) . . ? C7 C8 C9 90.4(3) . . ? C24 C8 Co1 133.1(3) . . ? C7 C8 Co1 67.8(2) . . ? C9 C8 Co1 67.9(2) . . ? C6 C9 C28 131.9(4) . . ? C6 C9 C8 89.7(3) . . ? C28 C9 C8 136.8(4) . . ? C6 C9 Co1 68.4(2) . . ? C28 C9 Co1 130.5(3) . . ? C8 C9 Co1 68.6(2) . . ? C11 C10 C14 107.3(6) . . ? C11 C10 Co2 69.9(3) . . ? C14 C10 Co2 69.5(3) . . ? C11 C10 H10 126.4 . . ? C14 C10 H10 126.4 . . ? Co2 C10 H10 126.4 . . ? C10 C11 C12 108.6(6) . . ? C10 C11 Co2 70.6(4) . . ? C12 C11 Co2 69.9(4) . . ? C10 C11 H11 125.7 . . ? C12 C11 H11 125.7 . . ? Co2 C11 H11 125.7 . . ? C11 C12 C13 107.9(6) . . ? C11 C12 Co2 70.3(4) . . ? C13 C12 Co2 69.9(4) . . ? C11 C12 H12 126.1 . . ? C13 C12 H12 126.1 . . ? Co2 C12 H12 126.1 . . ? C14 C13 C12 108.2(7) . . ? C14 C13 Co2 70.5(4) . . ? C12 C13 Co2 70.1(4) . . ? C14 C13 H13 125.9 . . ? C12 C13 H13 125.9 . . ? Co2 C13 H13 125.9 . . ? C13 C14 C10 108.1(6) . . ? C13 C14 Co2 70.0(3) . . ? C10 C14 Co2 70.3(3) . . ? C13 C14 H14 125.9 . . ? C10 C14 H14 125.9 . . ? Co2 C14 H14 125.9 . . ? C6 C15 C16 130.9(4) . . ? C6 C15 C18 138.1(4) . . ? C16 C15 C18 89.5(3) . . ? C6 C15 Co2 131.1(3) . . ? C16 C15 Co2 67.8(2) . . ? C18 C15 Co2 67.9(3) . . ? C15 C16 C34 131.2(4) . . ? C15 C16 C17 90.4(3) . . ? C34 C16 C17 138.0(4) . . ? C15 C16 Co2 68.7(2) . . ? C34 C16 Co2 125.9(3) . . ? C17 C16 Co2 68.5(3) . . ? C40 C17 C18 134.8(4) . . ? C40 C17 C16 135.8(4) . . ? C18 C17 C16 89.4(4) . . ? C40 C17 Co2 122.0(4) . . ? C18 C17 Co2 68.0(3) . . ? C16 C17 Co2 67.8(3) . . ? C17 C18 C15 90.7(4) . . ? C17 C18 C46 134.9(4) . . ? C15 C18 C46 132.3(4) . . ? C17 C18 Co2 68.6(3) . . ? C15 C18 Co2 68.6(3) . . ? C46 C18 Co2 132.4(4) . . ? C20 C19 C23 107.6(6) . . ? C20 C19 Co3 69.8(3) . . ? C23 C19 Co3 70.5(3) . . ? C20 C19 H19 126.2 . . ? C23 C19 H19 126.2 . . ? Co3 C19 H19 126.2 . . ? C21 C20 C19 108.5(6) . . ? C21 C20 Co3 70.2(3) . . ? C19 C20 Co3 70.5(3) . . ? C21 C20 H20 125.7 . . ? C19 C20 H20 125.7 . . ? Co3 C20 H20 125.7 . . ? C20 C21 C22 108.7(6) . . ? C20 C21 Co3 70.5(3) . . ? C22 C21 Co3 70.9(3) . . ? C20 C21 H21 125.6 . . ? C22 C21 H21 125.6 . . ? Co3 C21 H21 125.6 . . ? C23 C22 C21 106.9(6) . . ? C23 C22 Co3 70.1(3) . . ? C21 C22 Co3 69.1(3) . . ? C23 C22 H22 126.5 . . ? C21 C22 H22 126.5 . . ? Co3 C22 H22 126.5 . . ? C22 C23 C19 108.3(6) . . ? C22 C23 Co3 70.4(3) . . ? C19 C23 Co3 69.8(3) . . ? C22 C23 H23 125.8 . . ? C19 C23 H23 125.8 . . ? Co3 C23 H23 125.8 . . ? C8 C24 C27 130.8(4) . . ? C8 C24 C25 138.2(4) . . ? C27 C24 C25 89.8(3) . . ? C8 C24 Co3 130.0(3) . . ? C27 C24 Co3 67.3(2) . . ? C25 C24 Co3 68.6(2) . . ? C26 C25 C58 132.9(4) . . ? C26 C25 C24 89.8(4) . . ? C58 C25 C24 136.8(4) . . ? C26 C25 Co3 67.5(3) . . ? C58 C25 Co3 127.1(3) . . ? C24 C25 Co3 68.0(2) . . ? C64 C26 C27 133.3(4) . . ? C64 C26 C25 135.1(4) . . ? C27 C26 C25 90.0(4) . . ? C64 C26 Co3 130.9(3) . . ? C27 C26 Co3 67.7(2) . . ? C25 C26 Co3 69.2(3) . . ? C24 C27 C26 90.4(4) . . ? C24 C27 C70 130.2(4) . . ? C26 C27 C70 136.8(4) . . ? C24 C27 Co3 69.3(2) . . ? C26 C27 Co3 68.6(2) . . ? C70 C27 Co3 133.0(3) . . ? C33 C28 C29 117.1(5) . . ? C33 C28 C9 122.0(4) . . ? C29 C28 C9 120.8(4) . . ? C30 C29 C28 121.8(5) . . ? C30 C29 H29 119.1 . . ? C28 C29 H29 119.1 . . ? C29 C30 C31 120.0(6) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C32 C31 C30 119.2(6) . . ? C32 C31 H31 120.4 . . ? C30 C31 H31 120.4 . . ? C31 C32 C33 121.1(6) . . ? C31 C32 H32 119.4 . . ? C33 C32 H32 119.4 . . ? C28 C33 C32 120.7(5) . . ? C28 C33 H33 119.6 . . ? C32 C33 H33 119.6 . . ? C39 C34 C35 118.0(5) . . ? C39 C34 C16 122.4(5) . . ? C35 C34 C16 119.4(4) . . ? C36 C35 C34 120.1(6) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C37 C36 C35 122.1(7) . . ? C37 C36 H36 118.9 . . ? C35 C36 H36 118.9 . . ? C36 C37 C38 119.7(6) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C37 C38 C39 119.8(6) . . ? C37 C38 H38 120.1 . . ? C39 C38 H38 120.1 . . ? C34 C39 C38 120.2(6) . . ? C34 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C41 C40 C45 118.1(5) . . ? C41 C40 C17 121.2(5) . . ? C45 C40 C17 120.7(5) . . ? C40 C41 C42 122.5(6) . . ? C40 C41 H41 118.7 . . ? C42 C41 H41 118.7 . . ? C41 C42 C43 118.9(7) . . ? C41 C42 H42 120.6 . . ? C43 C42 H42 120.6 . . ? C44 C43 C42 119.5(7) . . ? C44 C43 H43 120.2 . . ? C42 C43 H43 120.2 . . ? C43 C44 C45 121.7(7) . . ? C43 C44 H44 119.2 . . ? C45 C44 H44 119.2 . . ? C44 C45 C40 119.3(7) . . ? C44 C45 H45 120.3 . . ? C40 C45 H45 120.3 . . ? C51 C46 C47 118.2(5) . . ? C51 C46 C18 121.9(5) . . ? C47 C46 C18 119.7(5) . . ? C48 C47 C46 121.7(6) . . ? C48 C47 H47 119.2 . . ? C46 C47 H47 119.2 . . ? C49 C48 C47 120.3(6) . . ? C49 C48 H48 119.8 . . ? C47 C48 H48 119.8 . . ? C50 C49 C48 119.0(6) . . ? C50 C49 H49 120.5 . . ? C48 C49 H49 120.5 . . ? C49 C50 C51 121.4(6) . . ? C49 C50 H50 119.3 . . ? C51 C50 H50 119.3 . . ? C46 C51 C50 119.4(6) . . ? C46 C51 H51 120.3 . . ? C50 C51 H51 120.3 . . ? C57 C52 C53 117.7(4) . . ? C57 C52 C7 120.2(4) . . ? C53 C52 C7 122.1(4) . . ? C54 C53 C52 121.4(5) . . ? C54 C53 H53 119.3 . . ? C52 C53 H53 119.3 . . ? C55 C54 C53 119.8(5) . . ? C55 C54 H54 120.1 . . ? C53 C54 H54 120.1 . . ? C56 C55 C54 120.0(5) . . ? C56 C55 H55 120.0 . . ? C54 C55 H55 120.0 . . ? C55 C56 C57 120.5(5) . . ? C55 C56 H56 119.7 . . ? C57 C56 H56 119.7 . . ? C52 C57 C56 120.6(5) . . ? C52 C57 H57 119.7 . . ? C56 C57 H57 119.7 . . ? C59 C58 C63 117.7(5) . . ? C59 C58 C25 121.2(4) . . ? C63 C58 C25 121.1(5) . . ? C58 C59 C60 121.2(5) . . ? C58 C59 H59 119.4 . . ? C60 C59 H59 119.4 . . ? C61 C60 C59 120.0(5) . . ? C61 C60 H60 120.0 . . ? C59 C60 H60 120.0 . . ? C62 C61 C60 119.6(5) . . ? C62 C61 H61 120.2 . . ? C60 C61 H61 120.2 . . ? C63 C62 C61 120.3(5) . . ? C63 C62 H62 119.9 . . ? C61 C62 H62 119.9 . . ? C62 C63 C58 121.2(5) . . ? C62 C63 H63 119.4 . . ? C58 C63 H63 119.4 . . ? C69 C64 C65 117.8(5) . . ? C69 C64 C26 121.9(5) . . ? C65 C64 C26 120.2(5) . . ? C66 C65 C64 121.3(6) . . ? C66 C65 H65 119.4 . . ? C64 C65 H65 119.4 . . ? C67 C66 C65 119.6(6) . . ? C67 C66 H66 120.2 . . ? C65 C66 H66 120.2 . . ? C68 C67 C66 120.2(6) . . ? C68 C67 H67 119.9 . . ? C66 C67 H67 119.9 . . ? C67 C68 C69 120.2(6) . . ? C67 C68 H68 119.9 . . ? C69 C68 H68 119.9 . . ? C64 C69 C68 121.0(6) . . ? C64 C69 H69 119.5 . . ? C68 C69 H69 119.5 . . ? C71 C70 C75 118.0(4) . . ? C71 C70 C27 123.8(4) . . ? C75 C70 C27 118.2(4) . . ? C72 C71 C70 121.2(5) . . ? C72 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C73 C72 C71 120.2(6) . . ? C73 C72 H72 119.9 . . ? C71 C72 H72 119.9 . . ? C72 C73 C74 120.2(6) . . ? C72 C73 H73 119.9 . . ? C74 C73 H73 119.9 . . ? C75 C74 C73 119.7(6) . . ? C75 C74 H74 120.1 . . ? C73 C74 H74 120.1 . . ? C74 C75 C70 120.6(5) . . ? C74 C75 H75 119.7 . . ? C70 C75 H75 119.7 . . ? Cl1 C76 Cl2 109.6(10) . . ? Cl1 C76 Cl3 92.0(7) . . ? Cl2 C76 Cl3 115.1(11) . . ? Cl1 C76 H76 127(6) . . ? Cl2 C76 H76 101(5) . . ? Cl3 C76 H76 113(6) . . ? 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 C7 Co1 C1 C5 -174.0(4) . . . . ? C9 Co1 C1 C5 95.3(4) . . . . ? C6 Co1 C1 C5 145.4(3) . . . . ? C8 Co1 C1 C5 58.5(7) . . . . ? C2 Co1 C1 C5 -117.9(5) . . . . ? C3 Co1 C1 C5 -79.9(4) . . . . ? C4 Co1 C1 C5 -37.2(4) . . . . ? C7 Co1 C1 C2 -56.0(6) . . . . ? C9 Co1 C1 C2 -146.8(3) . . . . ? C6 Co1 C1 C2 -96.7(4) . . . . ? C8 Co1 C1 C2 176.4(5) . . . . ? C3 Co1 C1 C2 38.1(4) . . . . ? C4 Co1 C1 C2 80.8(4) . . . . ? C5 Co1 C1 C2 117.9(5) . . . . ? C5 C1 C2 C3 0.6(6) . . . . ? Co1 C1 C2 C3 -60.3(4) . . . . ? C5 C1 C2 Co1 60.8(4) . . . . ? C7 Co1 C2 C1 154.1(3) . . . . ? C9 Co1 C2 C1 64.5(5) . . . . ? C6 Co1 C2 C1 104.5(4) . . . . ? C8 Co1 C2 C1 -175.8(6) . . . . ? C3 Co1 C2 C1 -118.4(5) . . . . ? C4 Co1 C2 C1 -81.4(4) . . . . ? C5 Co1 C2 C1 -38.0(3) . . . . ? C7 Co1 C2 C3 -87.5(4) . . . . ? C9 Co1 C2 C3 -177.1(4) . . . . ? C6 Co1 C2 C3 -137.1(4) . . . . ? C8 Co1 C2 C3 -57.4(8) . . . . ? C1 Co1 C2 C3 118.4(5) . . . . ? C4 Co1 C2 C3 37.0(4) . . . . ? C5 Co1 C2 C3 80.4(4) . . . . ? C1 C2 C3 C4 -0.1(6) . . . . ? Co1 C2 C3 C4 -60.5(4) . . . . ? C1 C2 C3 Co1 60.4(4) . . . . ? C7 Co1 C3 C4 -127.7(3) . . . . ? C6 Co1 C3 C4 -171.3(3) . . . . ? C8 Co1 C3 C4 -80.7(4) . . . . ? C2 Co1 C3 C4 119.0(5) . . . . ? C1 Co1 C3 C4 81.1(4) . . . . ? C5 Co1 C3 C4 37.6(3) . . . . ? C7 Co1 C3 C2 113.2(4) . . . . ? C6 Co1 C3 C2 69.6(5) . . . . ? C8 Co1 C3 C2 160.3(3) . . . . ? C1 Co1 C3 C2 -37.9(4) . . . . ? C4 Co1 C3 C2 -119.0(5) . . . . ? C5 Co1 C3 C2 -81.4(4) . . . . ? C2 C3 C4 C5 -0.4(6) . . . . ? Co1 C3 C4 C5 -60.1(4) . . . . ? C2 C3 C4 Co1 59.8(4) . . . . ? C7 Co1 C4 C3 74.5(4) . . . . ? C9 Co1 C4 C3 167.7(3) . . . . ? C8 Co1 C4 C3 122.0(3) . . . . ? C2 Co1 C4 C3 -37.9(3) . . . . ? C1 Co1 C4 C3 -81.7(4) . . . . ? C5 Co1 C4 C3 -119.0(5) . . . . ? C7 Co1 C4 C5 -166.6(3) . . . . ? C9 Co1 C4 C5 -73.4(4) . . . . ? C8 Co1 C4 C5 -119.1(4) . . . . ? C2 Co1 C4 C5 81.0(4) . . . . ? C3 Co1 C4 C5 119.0(5) . . . . ? C1 Co1 C4 C5 37.2(4) . . . . ? C2 C1 C5 C4 -0.8(6) . . . . ? Co1 C1 C5 C4 59.4(4) . . . . ? C2 C1 C5 Co1 -60.2(4) . . . . ? C3 C4 C5 C1 0.7(6) . . . . ? Co1 C4 C5 C1 -59.2(4) . . . . ? C3 C4 C5 Co1 59.9(4) . . . . ? C7 Co1 C5 C1 168.4(8) . . . . ? C9 Co1 C5 C1 -107.0(4) . . . . ? C6 Co1 C5 C1 -63.2(5) . . . . ? C8 Co1 C5 C1 -156.9(3) . . . . ? C2 Co1 C5 C1 38.3(4) . . . . ? C3 Co1 C5 C1 82.4(4) . . . . ? C4 Co1 C5 C1 119.5(5) . . . . ? C7 Co1 C5 C4 48.9(11) . . . . ? C9 Co1 C5 C4 133.5(4) . . . . ? C6 Co1 C5 C4 177.3(4) . . . . ? C8 Co1 C5 C4 83.5(4) . . . . ? C2 Co1 C5 C4 -81.2(4) . . . . ? C3 Co1 C5 C4 -37.1(4) . . . . ? C1 Co1 C5 C4 -119.5(5) . . . . ? C7 Co1 C6 C15 -127.1(5) . . . . ? C9 Co1 C6 C15 133.3(5) . . . . ? C8 Co1 C6 C15 -176.8(5) . . . . ? C2 Co1 C6 C15 -17.3(5) . . . . ? C3 Co1 C6 C15 -59.4(5) . . . . ? C1 Co1 C6 C15 27.9(5) . . . . ? C5 Co1 C6 C15 68.3(6) . . . . ? C7 Co1 C6 C9 99.6(3) . . . . ? C8 Co1 C6 C9 49.9(2) . . . . ? C2 Co1 C6 C9 -150.6(3) . . . . ? C3 Co1 C6 C9 167.3(3) . . . . ? C1 Co1 C6 C9 -105.5(3) . . . . ? C5 Co1 C6 C9 -65.0(4) . . . . ? C9 Co1 C6 C7 -99.6(3) . . . . ? C8 Co1 C6 C7 -49.7(3) . . . . ? C2 Co1 C6 C7 109.8(3) . . . . ? C3 Co1 C6 C7 67.7(4) . . . . ? C1 Co1 C6 C7 155.0(3) . . . . ? C5 Co1 C6 C7 -164.6(4) . . . . ? C15 C6 C7 C52 3.2(8) . . . . ? C9 C6 C7 C52 169.9(5) . . . . ? Co1 C6 C7 C52 -123.8(5) . . . . ? C15 C6 C7 C8 -165.7(5) . . . . ? C9 C6 C7 C8 1.1(3) . . . . ? Co1 C6 C7 C8 67.3(2) . . . . ? C15 C6 C7 Co1 127.0(5) . . . . ? C9 C6 C7 Co1 -66.3(2) . . . . ? C9 Co1 C7 C52 179.0(5) . . . . ? C6 Co1 C7 C52 129.8(5) . . . . ? C8 Co1 C7 C52 -131.8(5) . . . . ? C2 Co1 C7 C52 34.8(5) . . . . ? C3 Co1 C7 C52 -9.3(5) . . . . ? C1 Co1 C7 C52 73.6(6) . . . . ? C4 Co1 C7 C52 -50.4(5) . . . . ? C5 Co1 C7 C52 -89.7(10) . . . . ? C9 Co1 C7 C8 -49.2(3) . . . . ? C6 Co1 C7 C8 -98.4(3) . . . . ? C2 Co1 C7 C8 166.6(3) . . . . ? C3 Co1 C7 C8 122.5(3) . . . . ? C1 Co1 C7 C8 -154.6(5) . . . . ? C4 Co1 C7 C8 81.4(4) . . . . ? C5 Co1 C7 C8 42.1(10) . . . . ? C9 Co1 C7 C6 49.2(3) . . . . ? C8 Co1 C7 C6 98.4(3) . . . . ? C2 Co1 C7 C6 -95.0(3) . . . . ? C3 Co1 C7 C6 -139.1(3) . . . . ? C1 Co1 C7 C6 -56.2(6) . . . . ? C4 Co1 C7 C6 179.8(3) . . . . ? C5 Co1 C7 C6 140.5(9) . . . . ? C52 C7 C8 C24 -4.3(8) . . . . ? C6 C7 C8 C24 164.3(5) . . . . ? Co1 C7 C8 C24 -128.7(5) . . . . ? C52 C7 C8 C9 -169.7(5) . . . . ? C6 C7 C8 C9 -1.1(3) . . . . ? Co1 C7 C8 C9 65.9(2) . . . . ? C52 C7 C8 Co1 124.4(5) . . . . ? C6 C7 C8 Co1 -66.9(2) . . . . ? C7 Co1 C8 C24 127.3(5) . . . . ? C9 Co1 C8 C24 -132.6(5) . . . . ? C6 Co1 C8 C24 177.6(5) . . . . ? C2 Co1 C8 C24 88.8(8) . . . . ? C3 Co1 C8 C24 45.1(5) . . . . ? C1 Co1 C8 C24 -83.9(7) . . . . ? C4 Co1 C8 C24 2.3(5) . . . . ? C5 Co1 C8 C24 -41.4(5) . . . . ? C9 Co1 C8 C7 100.0(3) . . . . ? C6 Co1 C8 C7 50.3(2) . . . . ? C2 Co1 C8 C7 -38.6(7) . . . . ? C3 Co1 C8 C7 -82.2(3) . . . . ? C1 Co1 C8 C7 148.7(5) . . . . ? C4 Co1 C8 C7 -125.0(3) . . . . ? C5 Co1 C8 C7 -168.8(3) . . . . ? C7 Co1 C8 C9 -100.0(3) . . . . ? C6 Co1 C8 C9 -49.8(3) . . . . ? C2 Co1 C8 C9 -138.6(6) . . . . ? C3 Co1 C8 C9 177.8(3) . . . . ? C1 Co1 C8 C9 48.7(6) . . . . ? C4 Co1 C8 C9 135.0(3) . . . . ? C5 Co1 C8 C9 91.2(3) . . . . ? C15 C6 C9 C28 -2.6(8) . . . . ? C7 C6 C9 C28 -168.3(5) . . . . ? Co1 C6 C9 C28 125.7(5) . . . . ? C15 C6 C9 C8 164.7(5) . . . . ? C7 C6 C9 C8 -1.1(3) . . . . ? Co1 C6 C9 C8 -67.0(2) . . . . ? C15 C6 C9 Co1 -128.3(5) . . . . ? C7 C6 C9 Co1 65.9(2) . . . . ? C24 C8 C9 C6 -163.3(5) . . . . ? C7 C8 C9 C6 1.1(3) . . . . ? Co1 C8 C9 C6 66.9(2) . . . . ? C24 C8 C9 C28 2.8(9) . . . . ? C7 C8 C9 C28 167.2(5) . . . . ? Co1 C8 C9 C28 -127.0(6) . . . . ? C24 C8 C9 Co1 129.8(5) . . . . ? C7 C8 C9 Co1 -65.8(2) . . . . ? C7 Co1 C9 C6 -49.6(2) . . . . ? C8 Co1 C9 C6 -98.6(3) . . . . ? C2 Co1 C9 C6 57.9(5) . . . . ? C4 Co1 C9 C6 -171.5(3) . . . . ? C5 Co1 C9 C6 145.5(3) . . . . ? C7 Co1 C9 C28 -177.0(5) . . . . ? C6 Co1 C9 C28 -127.3(5) . . . . ? C8 Co1 C9 C28 134.1(5) . . . . ? C2 Co1 C9 C28 -69.5(6) . . . . ? C1 Co1 C9 C28 -27.1(5) . . . . ? C4 Co1 C9 C28 61.2(5) . . . . ? C5 Co1 C9 C28 18.2(5) . . . . ? C7 Co1 C9 C8 49.0(2) . . . . ? C6 Co1 C9 C8 98.6(3) . . . . ? C2 Co1 C9 C8 156.5(4) . . . . ? C1 Co1 C9 C8 -161.1(3) . . . . ? C4 Co1 C9 C8 -72.9(4) . . . . ? C5 Co1 C9 C8 -115.9(3) . . . . ? C16 Co2 C10 C11 -52.2(8) . . . . ? C18 Co2 C10 C11 -150.1(4) . . . . ? C17 Co2 C10 C11 163.9(5) . . . . ? C15 Co2 C10 C11 -97.9(4) . . . . ? C13 Co2 C10 C11 81.0(5) . . . . ? C12 Co2 C10 C11 37.5(4) . . . . ? C14 Co2 C10 C11 118.4(6) . . . . ? C16 Co2 C10 C14 -170.5(5) . . . . ? C18 Co2 C10 C14 91.5(4) . . . . ? C17 Co2 C10 C14 45.5(8) . . . . ? C15 Co2 C10 C14 143.7(4) . . . . ? C13 Co2 C10 C14 -37.3(4) . . . . ? C12 Co2 C10 C14 -80.9(5) . . . . ? C11 Co2 C10 C14 -118.4(6) . . . . ? C14 C10 C11 C12 -0.2(7) . . . . ? Co2 C10 C11 C12 -59.8(4) . . . . ? C14 C10 C11 Co2 59.7(4) . . . . ? C16 Co2 C11 C10 157.8(3) . . . . ? C18 Co2 C11 C10 62.7(7) . . . . ? C17 Co2 C11 C10 -160.6(6) . . . . ? C15 Co2 C11 C10 106.7(4) . . . . ? C13 Co2 C11 C10 -81.4(4) . . . . ? C12 Co2 C11 C10 -119.2(6) . . . . ? C14 Co2 C11 C10 -38.2(4) . . . . ? C16 Co2 C11 C12 -83.0(5) . . . . ? C18 Co2 C11 C12 -178.0(5) . . . . ? C17 Co2 C11 C12 -41.4(9) . . . . ? C15 Co2 C11 C12 -134.1(4) . . . . ? C13 Co2 C11 C12 37.8(4) . . . . ? C14 Co2 C11 C12 81.0(5) . . . . ? C10 Co2 C11 C12 119.2(6) . . . . ? C10 C11 C12 C13 0.2(7) . . . . ? Co2 C11 C12 C13 -60.1(4) . . . . ? C10 C11 C12 Co2 60.3(4) . . . . ? C16 Co2 C12 C11 117.6(4) . . . . ? C18 Co2 C12 C11 175.5(11) . . . . ? C17 Co2 C12 C11 165.0(4) . . . . ? C15 Co2 C12 C11 76.2(5) . . . . ? C13 Co2 C12 C11 -118.6(6) . . . . ? C14 Co2 C12 C11 -81.1(4) . . . . ? C10 Co2 C12 C11 -37.1(4) . . . . ? C16 Co2 C12 C13 -123.9(4) . . . . ? C18 Co2 C12 C13 -65.9(13) . . . . ? C17 Co2 C12 C13 -76.4(5) . . . . ? C15 Co2 C12 C13 -165.3(4) . . . . ? C14 Co2 C12 C13 37.5(4) . . . . ? C11 Co2 C12 C13 118.6(6) . . . . ? C10 Co2 C12 C13 81.4(4) . . . . ? C11 C12 C13 C14 -0.2(7) . . . . ? Co2 C12 C13 C14 -60.5(5) . . . . ? C11 C12 C13 Co2 60.3(4) . . . . ? C16 Co2 C13 C14 -163.6(4) . . . . ? C18 Co2 C13 C14 -76.5(5) . . . . ? C17 Co2 C13 C14 -118.4(4) . . . . ? C12 Co2 C13 C14 118.7(6) . . . . ? C11 Co2 C13 C14 81.0(5) . . . . ? C10 Co2 C13 C14 37.9(4) . . . . ? C16 Co2 C13 C12 77.8(5) . . . . ? C18 Co2 C13 C12 164.8(4) . . . . ? C17 Co2 C13 C12 122.9(4) . . . . ? C14 Co2 C13 C12 -118.7(6) . . . . ? C11 Co2 C13 C12 -37.7(4) . . . . ? C10 Co2 C13 C12 -80.7(5) . . . . ? C12 C13 C14 C10 0.1(7) . . . . ? Co2 C13 C14 C10 -60.2(4) . . . . ? C12 C13 C14 Co2 60.3(4) . . . . ? C11 C10 C14 C13 0.1(7) . . . . ? Co2 C10 C14 C13 60.0(4) . . . . ? C11 C10 C14 Co2 -59.9(4) . . . . ? C16 Co2 C14 C13 48.5(10) . . . . ? C18 Co2 C14 C13 129.4(5) . . . . ? C17 Co2 C14 C13 80.0(5) . . . . ? C15 Co2 C14 C13 170.4(4) . . . . ? C12 Co2 C14 C13 -37.8(5) . . . . ? C11 Co2 C14 C13 -81.3(5) . . . . ? C10 Co2 C14 C13 -118.8(7) . . . . ? C16 Co2 C14 C10 167.4(7) . . . . ? C18 Co2 C14 C10 -111.8(4) . . . . ? C17 Co2 C14 C10 -161.2(4) . . . . ? C15 Co2 C14 C10 -70.8(6) . . . . ? C13 Co2 C14 C10 118.8(7) . . . . ? C12 Co2 C14 C10 81.0(5) . . . . ? C11 Co2 C14 C10 37.5(4) . . . . ? C9 C6 C15 C16 -129.3(6) . . . . ? C7 C6 C15 C16 31.4(8) . . . . ? Co1 C6 C15 C16 128.4(5) . . . . ? C9 C6 C15 C18 69.1(8) . . . . ? C7 C6 C15 C18 -130.2(6) . . . . ? Co1 C6 C15 C18 -33.2(8) . . . . ? C9 C6 C15 Co2 -33.9(7) . . . . ? C7 C6 C15 Co2 126.8(5) . . . . ? Co1 C6 C15 Co2 -136.2(3) . . . . ? C16 Co2 C15 C6 -125.7(5) . . . . ? C18 Co2 C15 C6 135.4(5) . . . . ? C17 Co2 C15 C6 -175.3(5) . . . . ? C12 Co2 C15 C6 -61.8(6) . . . . ? C14 Co2 C15 C6 76.1(6) . . . . ? C11 Co2 C15 C6 -16.3(5) . . . . ? C10 Co2 C15 C6 29.8(5) . . . . ? C18 Co2 C15 C16 -99.0(3) . . . . ? C17 Co2 C15 C16 -49.7(3) . . . . ? C12 Co2 C15 C16 63.9(5) . . . . ? C14 Co2 C15 C16 -158.3(4) . . . . ? C11 Co2 C15 C16 109.3(3) . . . . ? C10 Co2 C15 C16 155.4(3) . . . . ? C16 Co2 C15 C18 99.0(3) . . . . ? C17 Co2 C15 C18 49.3(3) . . . . ? C12 Co2 C15 C18 162.9(4) . . . . ? C14 Co2 C15 C18 -59.3(5) . . . . ? C11 Co2 C15 C18 -151.7(3) . . . . ? C10 Co2 C15 C18 -105.6(3) . . . . ? C6 C15 C16 C34 6.3(8) . . . . ? C18 C15 C16 C34 174.1(5) . . . . ? Co2 C15 C16 C34 -119.7(5) . . . . ? C6 C15 C16 C17 -167.4(5) . . . . ? C18 C15 C16 C17 0.5(4) . . . . ? Co2 C15 C16 C17 66.7(3) . . . . ? C6 C15 C16 Co2 125.9(5) . . . . ? C18 C15 C16 Co2 -66.2(3) . . . . ? C18 Co2 C16 C15 49.7(3) . . . . ? C17 Co2 C16 C15 99.3(3) . . . . ? C13 Co2 C16 C15 176.2(4) . . . . ? C12 Co2 C16 C15 -141.6(3) . . . . ? C14 Co2 C16 C15 139.2(8) . . . . ? C11 Co2 C16 C15 -98.6(4) . . . . ? C10 Co2 C16 C15 -61.6(6) . . . . ? C18 Co2 C16 C34 175.9(5) . . . . ? C17 Co2 C16 C34 -134.5(5) . . . . ? C15 Co2 C16 C34 126.2(5) . . . . ? C13 Co2 C16 C34 -57.6(5) . . . . ? C12 Co2 C16 C34 -15.4(5) . . . . ? C14 Co2 C16 C34 -94.7(9) . . . . ? C11 Co2 C16 C34 27.5(5) . . . . ? C10 Co2 C16 C34 64.6(7) . . . . ? C18 Co2 C16 C17 -49.6(3) . . . . ? C15 Co2 C16 C17 -99.3(3) . . . . ? C13 Co2 C16 C17 76.9(4) . . . . ? C12 Co2 C16 C17 119.1(4) . . . . ? C14 Co2 C16 C17 39.9(9) . . . . ? C11 Co2 C16 C17 162.0(3) . . . . ? C10 Co2 C16 C17 -160.9(6) . . . . ? C15 C16 C17 C40 179.5(6) . . . . ? C34 C16 C17 C40 6.6(10) . . . . ? Co2 C16 C17 C40 -113.6(6) . . . . ? C15 C16 C17 C18 -0.5(4) . . . . ? C34 C16 C17 C18 -173.3(6) . . . . ? Co2 C16 C17 C18 66.4(3) . . . . ? C15 C16 C17 Co2 -66.9(2) . . . . ? C34 C16 C17 Co2 120.2(6) . . . . ? C16 Co2 C17 C40 131.2(5) . . . . ? C18 Co2 C17 C40 -130.1(5) . . . . ? C15 Co2 C17 C40 -179.4(5) . . . . ? C13 Co2 C17 C40 5.7(5) . . . . ? C12 Co2 C17 C40 46.8(5) . . . . ? C14 Co2 C17 C40 -35.7(5) . . . . ? C11 Co2 C17 C40 77.9(8) . . . . ? C10 Co2 C17 C40 -68.7(7) . . . . ? C16 Co2 C17 C18 -98.7(3) . . . . ? C15 Co2 C17 C18 -49.4(3) . . . . ? C13 Co2 C17 C18 135.7(3) . . . . ? C12 Co2 C17 C18 176.9(3) . . . . ? C14 Co2 C17 C18 94.3(4) . . . . ? C11 Co2 C17 C18 -152.0(7) . . . . ? C10 Co2 C17 C18 61.4(6) . . . . ? C18 Co2 C17 C16 98.7(3) . . . . ? C15 Co2 C17 C16 49.4(2) . . . . ? C13 Co2 C17 C16 -125.5(3) . . . . ? C12 Co2 C17 C16 -84.4(4) . . . . ? C14 Co2 C17 C16 -166.9(3) . . . . ? C11 Co2 C17 C16 -53.3(8) . . . . ? C10 Co2 C17 C16 160.1(5) . . . . ? C40 C17 C18 C15 -179.5(6) . . . . ? C16 C17 C18 C15 0.5(4) . . . . ? Co2 C17 C18 C15 66.7(3) . . . . ? C40 C17 C18 C46 -15.4(10) . . . . ? C16 C17 C18 C46 164.5(6) . . . . ? Co2 C17 C18 C46 -129.2(6) . . . . ? C40 C17 C18 Co2 113.8(6) . . . . ? C16 C17 C18 Co2 -66.2(3) . . . . ? C6 C15 C18 C17 165.7(5) . . . . ? C16 C15 C18 C17 -0.5(4) . . . . ? Co2 C15 C18 C17 -66.7(3) . . . . ? C6 C15 C18 C46 1.0(10) . . . . ? C16 C15 C18 C46 -165.2(6) . . . . ? Co2 C15 C18 C46 128.6(6) . . . . ? C6 C15 C18 Co2 -127.6(6) . . . . ? C16 C15 C18 Co2 66.2(2) . . . . ? C16 Co2 C18 C17 50.0(3) . . . . ? C15 Co2 C18 C17 99.6(3) . . . . ? C13 Co2 C18 C17 -67.3(4) . . . . ? C12 Co2 C18 C17 -12.6(13) . . . . ? C14 Co2 C18 C17 -110.7(3) . . . . ? C11 Co2 C18 C17 161.3(5) . . . . ? C10 Co2 C18 C17 -156.3(3) . . . . ? C16 Co2 C18 C15 -49.6(3) . . . . ? C17 Co2 C18 C15 -99.6(3) . . . . ? C13 Co2 C18 C15 -166.9(3) . . . . ? C12 Co2 C18 C15 -112.2(12) . . . . ? C14 Co2 C18 C15 149.7(3) . . . . ? C11 Co2 C18 C15 61.7(6) . . . . ? C10 Co2 C18 C15 104.1(3) . . . . ? C16 Co2 C18 C46 -178.1(5) . . . . ? C17 Co2 C18 C46 132.0(6) . . . . ? C15 Co2 C18 C46 -128.5(6) . . . . ? C13 Co2 C18 C46 64.6(6) . . . . ? C12 Co2 C18 C46 119.4(12) . . . . ? C14 Co2 C18 C46 21.3(6) . . . . ? C11 Co2 C18 C46 -66.7(7) . . . . ? C10 Co2 C18 C46 -24.4(6) . . . . ? C27 Co3 C19 C20 -163.3(4) . . . . ? C24 Co3 C19 C20 -116.5(4) . . . . ? C25 Co3 C19 C20 -70.4(5) . . . . ? C21 Co3 C19 C20 37.1(4) . . . . ? C23 Co3 C19 C20 118.1(6) . . . . ? C22 Co3 C19 C20 80.9(4) . . . . ? C27 Co3 C19 C23 78.6(5) . . . . ? C24 Co3 C19 C23 125.4(4) . . . . ? C25 Co3 C19 C23 171.5(4) . . . . ? C21 Co3 C19 C23 -81.0(4) . . . . ? C20 Co3 C19 C23 -118.1(6) . . . . ? C22 Co3 C19 C23 -37.2(4) . . . . ? C23 C19 C20 C21 0.5(6) . . . . ? Co3 C19 C20 C21 -60.2(4) . . . . ? C23 C19 C20 Co3 60.7(4) . . . . ? C27 Co3 C20 C21 -178.1(8) . . . . ? C26 Co3 C20 C21 -66.3(5) . . . . ? C24 Co3 C20 C21 -155.9(4) . . . . ? C25 Co3 C20 C21 -107.6(4) . . . . ? C19 Co3 C20 C21 119.1(6) . . . . ? C23 Co3 C20 C21 81.1(4) . . . . ? C22 Co3 C20 C21 37.9(4) . . . . ? C27 Co3 C20 C19 62.8(11) . . . . ? C26 Co3 C20 C19 174.7(4) . . . . ? C24 Co3 C20 C19 85.1(4) . . . . ? C25 Co3 C20 C19 133.4(4) . . . . ? C21 Co3 C20 C19 -119.1(6) . . . . ? C23 Co3 C20 C19 -38.0(4) . . . . ? C22 Co3 C20 C19 -81.2(4) . . . . ? C19 C20 C21 C22 -0.6(6) . . . . ? Co3 C20 C21 C22 -60.9(4) . . . . ? C19 C20 C21 Co3 60.3(4) . . . . ? C27 Co3 C21 C20 178.9(5) . . . . ? C26 Co3 C21 C20 141.5(4) . . . . ? C24 Co3 C21 C20 55.7(7) . . . . ? C25 Co3 C21 C20 92.0(4) . . . . ? C19 Co3 C21 C20 -37.5(4) . . . . ? C23 Co3 C21 C20 -81.0(4) . . . . ? C22 Co3 C21 C20 -118.8(6) . . . . ? C27 Co3 C21 C22 -62.2(7) . . . . ? C26 Co3 C21 C22 -99.7(4) . . . . ? C24 Co3 C21 C22 174.5(5) . . . . ? C25 Co3 C21 C22 -149.1(4) . . . . ? C20 Co3 C21 C22 118.8(6) . . . . ? C19 Co3 C21 C22 81.3(4) . . . . ? C23 Co3 C21 C22 37.8(4) . . . . ? C20 C21 C22 C23 0.5(7) . . . . ? Co3 C21 C22 C23 -60.2(4) . . . . ? C20 C21 C22 Co3 60.7(4) . . . . ? C27 Co3 C22 C23 -89.5(4) . . . . ? C26 Co3 C22 C23 -140.0(4) . . . . ? C24 Co3 C22 C23 -53.8(10) . . . . ? C25 Co3 C22 C23 177.0(4) . . . . ? C21 Co3 C22 C23 118.0(6) . . . . ? C20 Co3 C22 C23 80.8(4) . . . . ? C19 Co3 C22 C23 37.4(4) . . . . ? C27 Co3 C22 C21 152.6(3) . . . . ? C26 Co3 C22 C21 102.0(4) . . . . ? C24 Co3 C22 C21 -171.8(7) . . . . ? C25 Co3 C22 C21 59.0(6) . . . . ? C20 Co3 C22 C21 -37.2(4) . . . . ? C19 Co3 C22 C21 -80.5(4) . . . . ? C23 Co3 C22 C21 -118.0(6) . . . . ? C21 C22 C23 C19 -0.1(6) . . . . ? Co3 C22 C23 C19 -59.7(4) . . . . ? C21 C22 C23 Co3 59.5(4) . . . . ? C20 C19 C23 C22 -0.2(6) . . . . ? Co3 C19 C23 C22 60.0(4) . . . . ? C20 C19 C23 Co3 -60.3(4) . . . . ? C27 Co3 C23 C22 113.7(4) . . . . ? C26 Co3 C23 C22 67.2(5) . . . . ? C24 Co3 C23 C22 163.2(4) . . . . ? C21 Co3 C23 C22 -38.3(4) . . . . ? C20 Co3 C23 C22 -81.3(4) . . . . ? C19 Co3 C23 C22 -119.2(6) . . . . ? C27 Co3 C23 C19 -127.1(4) . . . . ? C26 Co3 C23 C19 -173.6(3) . . . . ? C24 Co3 C23 C19 -77.7(4) . . . . ? C21 Co3 C23 C19 80.9(4) . . . . ? C20 Co3 C23 C19 37.9(4) . . . . ? C22 Co3 C23 C19 119.2(6) . . . . ? C7 C8 C24 C27 -103.7(6) . . . . ? C9 C8 C24 C27 55.1(8) . . . . ? Co1 C8 C24 C27 157.9(4) . . . . ? C7 C8 C24 C25 59.9(8) . . . . ? C9 C8 C24 C25 -141.2(6) . . . . ? Co1 C8 C24 C25 -38.4(8) . . . . ? C7 C8 C24 Co3 162.9(4) . . . . ? C9 C8 C24 Co3 -38.3(7) . . . . ? Co1 C8 C24 Co3 64.5(6) . . . . ? C27 Co3 C24 C8 125.0(5) . . . . ? C26 Co3 C24 C8 174.9(5) . . . . ? C25 Co3 C24 C8 -135.8(5) . . . . ? C21 Co3 C24 C8 -86.6(7) . . . . ? C20 Co3 C24 C8 -47.5(5) . . . . ? C19 Co3 C24 C8 -3.9(5) . . . . ? C23 Co3 C24 C8 38.7(5) . . . . ? C22 Co3 C24 C8 80.5(9) . . . . ? C26 Co3 C24 C27 49.9(3) . . . . ? C25 Co3 C24 C27 99.2(3) . . . . ? C21 Co3 C24 C27 148.4(5) . . . . ? C20 Co3 C24 C27 -172.5(3) . . . . ? C19 Co3 C24 C27 -128.9(3) . . . . ? C23 Co3 C24 C27 -86.3(4) . . . . ? C22 Co3 C24 C27 -44.5(9) . . . . ? C27 Co3 C24 C25 -99.2(3) . . . . ? C26 Co3 C24 C25 -49.3(3) . . . . ? C21 Co3 C24 C25 49.2(6) . . . . ? C20 Co3 C24 C25 88.3(3) . . . . ? C19 Co3 C24 C25 131.9(3) . . . . ? C23 Co3 C24 C25 174.5(3) . . . . ? C22 Co3 C24 C25 -143.7(8) . . . . ? C8 C24 C25 C26 -167.6(5) . . . . ? C27 C24 C25 C26 0.1(3) . . . . ? Co3 C24 C25 C26 65.7(3) . . . . ? C8 C24 C25 C58 5.5(10) . . . . ? C27 C24 C25 C58 173.1(5) . . . . ? Co3 C24 C25 C58 -121.3(6) . . . . ? C8 C24 C25 Co3 126.7(6) . . . . ? C27 C24 C25 Co3 -65.6(2) . . . . ? C27 Co3 C25 C26 -49.9(3) . . . . ? C24 Co3 C25 C26 -99.5(3) . . . . ? C21 Co3 C25 C26 101.3(3) . . . . ? C20 Co3 C25 C26 144.6(3) . . . . ? C19 Co3 C25 C26 -174.6(3) . . . . ? C22 Co3 C25 C26 62.4(5) . . . . ? C27 Co3 C25 C58 -177.6(5) . . . . ? C26 Co3 C25 C58 -127.7(5) . . . . ? C24 Co3 C25 C58 132.9(5) . . . . ? C21 Co3 C25 C58 -26.4(5) . . . . ? C20 Co3 C25 C58 17.0(5) . . . . ? C19 Co3 C25 C58 57.8(5) . . . . ? C22 Co3 C25 C58 -65.3(6) . . . . ? C27 Co3 C25 C24 49.5(3) . . . . ? C26 Co3 C25 C24 99.5(3) . . . . ? C21 Co3 C25 C24 -159.3(3) . . . . ? C20 Co3 C25 C24 -115.9(3) . . . . ? C19 Co3 C25 C24 -75.1(4) . . . . ? C22 Co3 C25 C24 161.8(4) . . . . ? C58 C25 C26 C64 -7.3(9) . . . . ? C24 C25 C26 C64 166.2(5) . . . . ? Co3 C25 C26 C64 -127.7(6) . . . . ? C58 C25 C26 C27 -173.6(5) . . . . ? C24 C25 C26 C27 -0.1(3) . . . . ? Co3 C25 C26 C27 66.1(2) . . . . ? C58 C25 C26 Co3 120.3(5) . . . . ? C24 C25 C26 Co3 -66.1(2) . . . . ? C27 Co3 C26 C64 -128.7(6) . . . . ? C24 Co3 C26 C64 -178.2(5) . . . . ? C25 Co3 C26 C64 132.3(6) . . . . ? C21 Co3 C26 C64 29.1(5) . . . . ? C20 Co3 C26 C64 69.9(6) . . . . ? C23 Co3 C26 C64 -57.3(6) . . . . ? C22 Co3 C26 C64 -16.2(6) . . . . ? C24 Co3 C26 C27 -49.5(3) . . . . ? C25 Co3 C26 C27 -99.0(3) . . . . ? C21 Co3 C26 C27 157.7(3) . . . . ? C20 Co3 C26 C27 -161.4(4) . . . . ? C23 Co3 C26 C27 71.4(5) . . . . ? C22 Co3 C26 C27 112.5(3) . . . . ? C27 Co3 C26 C25 99.0(3) . . . . ? C24 Co3 C26 C25 49.5(3) . . . . ? C21 Co3 C26 C25 -103.3(3) . . . . ? C20 Co3 C26 C25 -62.4(5) . . . . ? C23 Co3 C26 C25 170.4(4) . . . . ? C22 Co3 C26 C25 -148.5(3) . . . . ? C8 C24 C27 C26 169.1(5) . . . . ? C25 C24 C27 C26 -0.1(3) . . . . ? Co3 C24 C27 C26 -66.8(2) . . . . ? C8 C24 C27 C70 5.4(8) . . . . ? C25 C24 C27 C70 -163.8(5) . . . . ? Co3 C24 C27 C70 129.4(5) . . . . ? C8 C24 C27 Co3 -124.1(5) . . . . ? C25 C24 C27 Co3 66.8(2) . . . . ? C64 C26 C27 C24 -166.6(5) . . . . ? C25 C26 C27 C24 0.1(3) . . . . ? Co3 C26 C27 C24 67.5(2) . . . . ? C64 C26 C27 C70 -4.9(9) . . . . ? C25 C26 C27 C70 161.9(5) . . . . ? Co3 C26 C27 C70 -130.7(6) . . . . ? C64 C26 C27 Co3 125.9(6) . . . . ? C25 C26 C27 Co3 -67.4(3) . . . . ? C26 Co3 C27 C24 -99.0(3) . . . . ? C25 Co3 C27 C24 -49.5(3) . . . . ? C21 Co3 C27 C24 -150.1(5) . . . . ? C20 Co3 C27 C24 27.1(10) . . . . ? C19 Co3 C27 C24 77.8(4) . . . . ? C23 Co3 C27 C24 121.7(3) . . . . ? C22 Co3 C27 C24 166.5(3) . . . . ? C24 Co3 C27 C26 99.0(3) . . . . ? C25 Co3 C27 C26 49.4(3) . . . . ? C21 Co3 C27 C26 -51.1(6) . . . . ? C20 Co3 C27 C26 126.1(9) . . . . ? C19 Co3 C27 C26 176.7(3) . . . . ? C23 Co3 C27 C26 -139.3(3) . . . . ? C22 Co3 C27 C26 -94.6(4) . . . . ? C26 Co3 C27 C70 134.8(6) . . . . ? C24 Co3 C27 C70 -126.2(5) . . . . ? C25 Co3 C27 C70 -175.8(5) . . . . ? C21 Co3 C27 C70 83.7(7) . . . . ? C20 Co3 C27 C70 -99.1(10) . . . . ? C19 Co3 C27 C70 -48.5(6) . . . . ? C23 Co3 C27 C70 -4.5(5) . . . . ? C22 Co3 C27 C70 40.2(5) . . . . ? C6 C9 C28 C33 -72.0(7) . . . . ? C8 C9 C28 C33 126.8(6) . . . . ? Co1 C9 C28 C33 24.7(7) . . . . ? C6 C9 C28 C29 103.9(6) . . . . ? C8 C9 C28 C29 -57.3(8) . . . . ? Co1 C9 C28 C29 -159.4(4) . . . . ? C33 C28 C29 C30 -0.5(8) . . . . ? C9 C28 C29 C30 -176.6(5) . . . . ? C28 C29 C30 C31 0.6(10) . . . . ? C29 C30 C31 C32 0.2(10) . . . . ? C30 C31 C32 C33 -1.1(10) . . . . ? C29 C28 C33 C32 -0.4(8) . . . . ? C9 C28 C33 C32 175.7(5) . . . . ? C31 C32 C33 C28 1.2(10) . . . . ? C15 C16 C34 C39 -132.6(5) . . . . ? C17 C16 C34 C39 37.9(8) . . . . ? Co2 C16 C34 C39 135.3(4) . . . . ? C15 C16 C34 C35 41.5(7) . . . . ? C17 C16 C34 C35 -148.0(6) . . . . ? Co2 C16 C34 C35 -50.6(6) . . . . ? C39 C34 C35 C36 0.5(8) . . . . ? C16 C34 C35 C36 -173.8(5) . . . . ? C34 C35 C36 C37 -0.4(10) . . . . ? C35 C36 C37 C38 0.4(11) . . . . ? C36 C37 C38 C39 -0.5(10) . . . . ? C35 C34 C39 C38 -0.6(7) . . . . ? C16 C34 C39 C38 173.5(5) . . . . ? C37 C38 C39 C34 0.6(9) . . . . ? C18 C17 C40 C41 -164.7(6) . . . . ? C16 C17 C40 C41 15.4(9) . . . . ? Co2 C17 C40 C41 -74.8(6) . . . . ? C18 C17 C40 C45 14.7(10) . . . . ? C16 C17 C40 C45 -165.2(6) . . . . ? Co2 C17 C40 C45 104.6(6) . . . . ? C45 C40 C41 C42 0.6(10) . . . . ? C17 C40 C41 C42 180.0(6) . . . . ? C40 C41 C42 C43 0.1(12) . . . . ? C41 C42 C43 C44 -1.2(15) . . . . ? C42 C43 C44 C45 1.6(17) . . . . ? C43 C44 C45 C40 -0.9(15) . . . . ? C41 C40 C45 C44 -0.2(11) . . . . ? C17 C40 C45 C44 -179.7(7) . . . . ? C17 C18 C46 C51 123.7(6) . . . . ? C15 C18 C46 C51 -78.0(8) . . . . ? Co2 C18 C46 C51 21.5(8) . . . . ? C17 C18 C46 C47 -61.3(8) . . . . ? C15 C18 C46 C47 96.9(7) . . . . ? Co2 C18 C46 C47 -163.6(4) . . . . ? C51 C46 C47 C48 0.1(8) . . . . ? C18 C46 C47 C48 -175.0(5) . . . . ? C46 C47 C48 C49 1.4(10) . . . . ? C47 C48 C49 C50 -2.1(11) . . . . ? C48 C49 C50 C51 1.2(11) . . . . ? C47 C46 C51 C50 -1.0(8) . . . . ? C18 C46 C51 C50 174.1(5) . . . . ? C49 C50 C51 C46 0.3(10) . . . . ? C8 C7 C52 C57 26.1(8) . . . . ? C6 C7 C52 C57 -138.0(5) . . . . ? Co1 C7 C52 C57 125.0(4) . . . . ? C8 C7 C52 C53 -156.9(5) . . . . ? C6 C7 C52 C53 39.0(7) . . . . ? Co1 C7 C52 C53 -58.0(6) . . . . ? C57 C52 C53 C54 1.9(7) . . . . ? C7 C52 C53 C54 -175.2(5) . . . . ? C52 C53 C54 C55 -1.2(8) . . . . ? C53 C54 C55 C56 0.2(9) . . . . ? C54 C55 C56 C57 0.2(9) . . . . ? C53 C52 C57 C56 -1.5(7) . . . . ? C7 C52 C57 C56 175.6(5) . . . . ? C55 C56 C57 C52 0.5(8) . . . . ? C26 C25 C58 C59 139.3(5) . . . . ? C24 C25 C58 C59 -31.3(8) . . . . ? Co3 C25 C58 C59 -128.1(4) . . . . ? C26 C25 C58 C63 -38.9(8) . . . . ? C24 C25 C58 C63 150.5(5) . . . . ? Co3 C25 C58 C63 53.7(6) . . . . ? C63 C58 C59 C60 0.0(7) . . . . ? C25 C58 C59 C60 -178.3(5) . . . . ? C58 C59 C60 C61 -0.6(8) . . . . ? C59 C60 C61 C62 1.2(9) . . . . ? C60 C61 C62 C63 -1.3(9) . . . . ? C61 C62 C63 C58 0.7(9) . . . . ? C59 C58 C63 C62 0.0(8) . . . . ? C25 C58 C63 C62 178.2(5) . . . . ? C27 C26 C64 C69 -45.0(8) . . . . ? C25 C26 C64 C69 154.0(5) . . . . ? Co3 C26 C64 C69 52.2(7) . . . . ? C27 C26 C64 C65 131.3(6) . . . . ? C25 C26 C64 C65 -29.7(8) . . . . ? Co3 C26 C64 C65 -131.4(5) . . . . ? C69 C64 C65 C66 -0.4(8) . . . . ? C26 C64 C65 C66 -176.9(5) . . . . ? C64 C65 C66 C67 0.1(10) . . . . ? C65 C66 C67 C68 0.8(11) . . . . ? C66 C67 C68 C69 -1.4(11) . . . . ? C65 C64 C69 C68 -0.2(8) . . . . ? C26 C64 C69 C68 176.3(5) . . . . ? C67 C68 C69 C64 1.1(10) . . . . ? C24 C27 C70 C71 -133.2(5) . . . . ? C26 C27 C70 C71 71.0(7) . . . . ? Co3 C27 C70 C71 -34.3(7) . . . . ? C24 C27 C70 C75 43.8(7) . . . . ? C26 C27 C70 C75 -112.0(6) . . . . ? Co3 C27 C70 C75 142.7(4) . . . . ? C75 C70 C71 C72 -1.8(8) . . . . ? C27 C70 C71 C72 175.2(5) . . . . ? C70 C71 C72 C73 0.9(9) . . . . ? C71 C72 C73 C74 0.6(10) . . . . ? C72 C73 C74 C75 -1.1(10) . . . . ? C73 C74 C75 C70 0.2(9) . . . . ? C71 C70 C75 C74 1.2(8) . . . . ? C27 C70 C75 C74 -176.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.890 _refine_diff_density_min -0.911 _refine_diff_density_rms 0.087 #===END