# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name 'Shaowu Du' _publ_contact_author_name 'Hua-Bin Zhang' _publ_contact_author_email zhanghuabin@fjirsm.ac.cn data_complex1 _database_code_depnum_ccdc_archive 'CCDC 857145' #TrackingRef '- A.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H94 Co14 N14 O28' _chemical_formula_weight 2644.81 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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.995(5) _cell_length_b 17.454(7) _cell_length_c 17.839(8) _cell_angle_alpha 66.38(2) _cell_angle_beta 69.34(3) _cell_angle_gamma 72.11(3) _cell_volume 3403(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7451 _cell_measurement_theta_min 2.70 _cell_measurement_theta_max 24.00 _exptl_crystal_description prism _exptl_crystal_colour red-brown _exptl_crystal_size_max .20 _exptl_crystal_size_mid .14 _exptl_crystal_size_min .09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.290 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1334 _exptl_absorpt_coefficient_mu 1.717 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6418 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Sphere (Rigaku Crystalclear)' _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 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 19385 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0445 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 24.00 _reflns_number_total 10202 _reflns_number_gt 7759 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART' _computing_data_reduction 'Siemens XPREP' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1249P)^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 10202 _refine_ls_number_parameters 667 _refine_ls_number_restraints 0 _refine_ls_R_factor_ref 0.0710 _refine_ls_R_factor_gt 0.0593 _refine_ls_wR_factor_ref 0.1882 _refine_ls_wR_factor_gt 0.1740 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _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 0.24057(5) -0.24525(4) -0.04334(4) 0.0477(2) Uani 1 1 d . . . Co2 Co 0.15256(5) -0.23569(3) 0.14149(4) 0.0441(2) Uani 1 1 d . . . Co3 Co 0.04243(5) -0.22304(4) 0.32610(4) 0.0479(2) Uani 1 1 d . . . Co4 Co -0.17020(6) -0.07748(4) 0.34929(4) 0.0496(2) Uani 1 1 d . . . Co5 Co -0.20869(5) 0.08953(4) 0.20213(4) 0.0491(2) Uani 1 1 d . . . Co6 Co 0.08315(5) -0.08114(3) -0.01358(3) 0.04185(19) Uani 1 1 d . . . Co7 Co -0.02948(5) -0.07172(3) 0.16731(3) 0.04260(19) Uani 1 1 d . . . C1 C 0.0354(5) -0.2158(3) -0.0726(4) 0.0682(14) Uani 1 1 d . . . H1A H -0.0105 -0.1804 -0.1115 0.082 Uiso 1 1 calc R . . H1B H -0.0134 -0.2333 -0.0158 0.082 Uiso 1 1 calc R . . C2 C 0.1051(5) -0.2925(3) -0.0976(3) 0.0659(14) Uani 1 1 d . . . C3 C 0.0676(6) -0.3394(4) -0.1250(4) 0.0878(18) Uani 1 1 d . . . H3A H -0.0058 -0.3235 -0.1292 0.105 Uiso 1 1 calc R . . C4 C 0.1343(8) -0.4074(4) -0.1457(5) 0.100(2) Uani 1 1 d . . . H4A H 0.1078 -0.4390 -0.1638 0.120 Uiso 1 1 calc R . . C5 C 0.2400(7) -0.4289(4) -0.1399(4) 0.091(2) Uani 1 1 d . . . H5A H 0.2875 -0.4760 -0.1540 0.109 Uiso 1 1 calc R . . C6 C 0.2794(6) -0.3814(3) -0.1128(3) 0.0721(16) Uani 1 1 d . . . H6A H 0.3537 -0.3954 -0.1108 0.087 Uiso 1 1 calc R . . C7 C 0.4402(4) -0.2120(3) -0.1659(3) 0.0674(15) Uani 1 1 d . . . H7A H 0.4784 -0.1670 -0.1775 0.081 Uiso 1 1 calc R . . H7B H 0.4653 -0.2292 -0.2159 0.081 Uiso 1 1 calc R . . C8 C 0.4697(4) -0.2872(3) -0.0914(3) 0.0616(13) Uani 1 1 d . . . C9 C 0.5718(5) -0.3327(4) -0.0808(4) 0.0743(16) Uani 1 1 d . . . H9A H 0.6370 -0.3180 -0.1218 0.089 Uiso 1 1 calc R . . C10 C 0.5771(5) -0.4034(4) -0.0057(4) 0.0745(16) Uani 1 1 d . . . H10A H 0.6466 -0.4337 0.0034 0.089 Uiso 1 1 calc R . . C11 C 0.4836(5) -0.4275(3) 0.0526(4) 0.0700(16) Uani 1 1 d . . . H11A H 0.4884 -0.4755 0.1003 0.084 Uiso 1 1 calc R . . C12 C 0.3781(5) -0.3791(3) 0.0406(3) 0.0574(13) Uani 1 1 d . . . C13 C 0.2630(5) -0.3937(3) 0.0928(3) 0.0642(14) Uani 1 1 d . . . H13A H 0.2472 -0.4398 0.0839 0.077 Uiso 1 1 calc R . . H13B H 0.2591 -0.4104 0.1524 0.077 Uiso 1 1 calc R . . C14 C 0.3302(4) -0.1446(3) 0.0091(3) 0.0537(12) Uani 1 1 d . . . H14A H 0.3090 -0.0898 0.0178 0.064 Uiso 1 1 calc R . . H14B H 0.3817 -0.1386 -0.0468 0.064 Uiso 1 1 calc R . . C15 C 0.3872(4) -0.2101(3) 0.0756(3) 0.0589(13) Uani 1 1 d . . . C16 C 0.4997(5) -0.2167(4) 0.0680(4) 0.0832(18) Uani 1 1 d . . . H16A H 0.5427 -0.1815 0.0206 0.100 Uiso 1 1 calc R . . C17 C 0.5448(6) -0.2746(5) 0.1301(5) 0.098(2) Uani 1 1 d . . . H17A H 0.6191 -0.2786 0.1271 0.117 Uiso 1 1 calc R . . C18 C 0.4816(6) -0.3279(4) 0.1984(5) 0.0850(18) Uani 1 1 d . . . H18A H 0.5128 -0.3694 0.2411 0.102 Uiso 1 1 calc R . . C19 C 0.3734(5) -0.3191(3) 0.2023(3) 0.0626(13) Uani 1 1 d . . . H19A H 0.3307 -0.3556 0.2483 0.075 Uiso 1 1 calc R . . C20 C 0.0353(5) -0.3725(3) 0.2932(3) 0.0638(14) Uani 1 1 d . . . H20A H 0.0896 -0.4248 0.2923 0.077 Uiso 1 1 calc R . . H20B H -0.0123 -0.3631 0.2577 0.077 Uiso 1 1 calc R . . C21 C -0.0349(4) -0.3818(3) 0.3824(3) 0.0535(12) Uani 1 1 d . . . C22 C -0.0972(5) -0.4454(3) 0.4290(4) 0.0750(16) Uani 1 1 d . . . H22A H -0.0992 -0.4829 0.4045 0.090 Uiso 1 1 calc R . . C23 C -0.1549(5) -0.4527(4) 0.5103(4) 0.0856(19) Uani 1 1 d . . . H23A H -0.1967 -0.4955 0.5422 0.103 Uiso 1 1 calc R . . C24 C -0.1518(5) -0.3977(4) 0.5451(4) 0.0813(18) Uani 1 1 d . . . H24A H -0.1907 -0.4017 0.6010 0.098 Uiso 1 1 calc R . . C25 C -0.0904(5) -0.3368(4) 0.4958(3) 0.0686(15) Uani 1 1 d . . . H25A H -0.0881 -0.2992 0.5199 0.082 Uiso 1 1 calc R . . C26 C 0.1902(4) -0.1038(3) 0.2116(3) 0.0590(13) Uani 1 1 d . . . H26A H 0.1529 -0.0499 0.2213 0.071 Uiso 1 1 calc R . . H26B H 0.2451 -0.0921 0.1569 0.071 Uiso 1 1 calc R . . C27 C 0.2481(4) -0.1595(3) 0.2793(3) 0.0601(13) Uani 1 1 d . . . C28 C 0.3518(5) -0.1459(4) 0.2735(4) 0.0796(17) Uani 1 1 d . . . H28A H 0.3845 -0.1032 0.2278 0.096 Uiso 1 1 calc R . . C29 C 0.4039(6) -0.1963(5) 0.3359(5) 0.097(2) Uani 1 1 d . . . H29A H 0.4723 -0.1882 0.3341 0.117 Uiso 1 1 calc R . . C30 C 0.3533(6) -0.2590(5) 0.4012(5) 0.098(2) Uani 1 1 d . . . H30A H 0.3877 -0.2935 0.4445 0.117 Uiso 1 1 calc R . . C31 C 0.2521(5) -0.2721(4) 0.4042(4) 0.0804(17) Uani 1 1 d . . . H31A H 0.2198 -0.3158 0.4487 0.096 Uiso 1 1 calc R . . C32 C -0.2110(5) -0.1874(3) 0.2941(3) 0.0623(13) Uani 1 1 d . . . H32A H -0.1801 -0.2402 0.2813 0.075 Uiso 1 1 calc R . . H32B H -0.2587 -0.1504 0.2569 0.075 Uiso 1 1 calc R . . C33 C -0.2779(4) -0.2050(3) 0.3843(3) 0.0625(14) Uani 1 1 d . . . C34 C -0.3486(5) -0.2642(4) 0.4261(4) 0.0832(18) Uani 1 1 d . . . H34A H -0.3558 -0.2973 0.3990 0.100 Uiso 1 1 calc R . . C35 C -0.4075(6) -0.2717(4) 0.5093(5) 0.095(2) Uani 1 1 d . . . H35A H -0.4580 -0.3085 0.5382 0.113 Uiso 1 1 calc R . . C36 C -0.3923(6) -0.2255(4) 0.5499(4) 0.093(2) Uani 1 1 d . . . H36A H -0.4289 -0.2330 0.6067 0.112 Uiso 1 1 calc R . . C37 C -0.3229(5) -0.1687(4) 0.5057(3) 0.0774(17) Uani 1 1 d . . . H37A H -0.3138 -0.1362 0.5326 0.093 Uiso 1 1 calc R . . C38 C -0.0265(6) -0.1088(4) 0.4442(4) 0.0861(19) Uani 1 1 d . . . H38A H 0.0385 -0.0823 0.4127 0.103 Uiso 1 1 calc R . . H38B H -0.0100 -0.1537 0.4948 0.103 Uiso 1 1 calc R . . C39 C -0.1246(5) -0.0442(4) 0.4690(3) 0.0693(15) Uani 1 1 d . . . C40 C -0.1478(6) -0.0092(4) 0.5311(4) 0.094(2) Uani 1 1 d . . . H40A H -0.0986 -0.0248 0.5643 0.113 Uiso 1 1 calc R . . C41 C -0.2477(7) 0.0507(5) 0.5432(4) 0.103(2) Uani 1 1 d . . . H41A H -0.2641 0.0760 0.5842 0.123 Uiso 1 1 calc R . . C42 C -0.3209(6) 0.0721(4) 0.4958(4) 0.093(2) Uani 1 1 d . . . H42A H -0.3868 0.1119 0.5038 0.111 Uiso 1 1 calc R . . C43 C -0.2954(5) 0.0335(3) 0.4357(3) 0.0698(15) Uani 1 1 d . . . C44 C -0.3656(5) 0.0418(3) 0.3806(3) 0.0670(14) Uani 1 1 d . . . H44A H -0.4274 0.0122 0.4150 0.080 Uiso 1 1 calc R . . H44B H -0.3966 0.1015 0.3560 0.080 Uiso 1 1 calc R . . C45' C -0.1086(10) 0.1429(8) 0.2946(6) 0.080(4) Uani 0.50 1 d P . . H45A H -0.1156 0.1818 0.3226 0.120 Uiso 0.50 1 calc PR . . H45B H -0.0429 0.1470 0.2476 0.120 Uiso 0.50 1 calc PR . . H45C H -0.1025 0.0858 0.3338 0.120 Uiso 0.50 1 calc PR . . C45 C -0.2598(12) 0.2208(8) 0.2924(8) 0.085(4) Uani 0.50 1 d P . . H45D H -0.2250 0.2385 0.3205 0.127 Uiso 0.50 1 calc PR . . H45E H -0.3272 0.2018 0.3310 0.127 Uiso 0.50 1 calc PR . . H45F H -0.2778 0.2680 0.2444 0.127 Uiso 0.50 1 calc PR . . N1 N 0.2095(4) -0.3155(2) -0.0898(3) 0.0593(11) Uani 1 1 d . . . N2 N 0.3765(3) -0.3110(2) -0.0291(3) 0.0544(10) Uani 1 1 d . . . N3 N 0.3248(3) -0.2600(2) 0.1426(3) 0.0537(10) Uani 1 1 d . . . N4 N -0.0330(4) -0.3267(2) 0.4157(2) 0.0574(10) Uani 1 1 d . . . N5 N 0.1991(4) -0.2207(3) 0.3418(3) 0.0604(11) Uani 1 1 d . . . N6 N -0.2672(3) -0.1582(3) 0.4244(3) 0.0594(11) Uani 1 1 d . . . N7 N -0.2011(4) -0.0223(3) 0.4251(3) 0.0603(11) Uani 1 1 d . . . O1 O 0.1115(3) -0.16941(19) -0.0758(2) 0.0471(7) Uani 1 1 d . . . O2 O 0.3252(3) -0.18153(19) -0.14860(19) 0.0556(9) Uani 1 1 d . . . O3 O 0.1805(3) -0.31816(18) 0.07054(19) 0.0513(8) Uani 1 1 d . . . O4 O 0.2330(3) -0.16977(18) 0.01393(19) 0.0448(7) Uani 1 1 d . . . O5 O 0.0915(3) -0.30441(19) 0.26036(19) 0.0527(8) Uani 1 1 d . . . O6 O 0.1098(3) -0.14347(18) 0.21058(18) 0.0443(7) Uani 1 1 d . . . O7 O -0.1224(3) -0.14720(19) 0.28044(19) 0.0508(8) Uani 1 1 d . . . O8 O -0.0474(3) -0.1438(2) 0.3949(2) 0.0560(8) Uani 1 1 d . . . O9 O -0.2998(3) 0.0065(2) 0.3139(2) 0.0547(8) Uani 1 1 d . . . O10 O -0.1942(4) 0.1615(2) 0.2678(2) 0.0769(11) Uani 1 1 d . . . O11 O 0.0093(3) -0.15914(18) 0.10457(18) 0.0430(7) Uani 1 1 d . . . O12 O -0.0809(3) -0.00138(19) 0.25425(19) 0.0488(8) Uani 1 1 d . . . O13 O 0.1708(3) -0.01156(19) -0.13122(19) 0.0447(7) Uani 1 1 d . . . O14 O 0.0588(3) 0.00228(19) 0.05148(19) 0.0441(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0552(4) 0.0354(3) 0.0472(4) -0.0170(3) -0.0115(3) 0.0008(3) Co2 0.0472(4) 0.0361(3) 0.0439(4) -0.0133(3) -0.0119(3) -0.0013(3) Co3 0.0579(4) 0.0398(4) 0.0441(4) -0.0135(3) -0.0163(3) -0.0039(3) Co4 0.0552(4) 0.0447(4) 0.0415(4) -0.0157(3) -0.0108(3) -0.0001(3) Co5 0.0573(5) 0.0389(4) 0.0438(4) -0.0165(3) -0.0114(3) 0.0021(3) Co6 0.0472(4) 0.0339(3) 0.0405(4) -0.0145(3) -0.0115(3) 0.0004(3) Co7 0.0464(4) 0.0362(3) 0.0399(4) -0.0136(3) -0.0115(3) 0.0008(3) C1 0.067(4) 0.071(3) 0.075(4) -0.035(3) -0.010(3) -0.019(3) C2 0.081(4) 0.057(3) 0.063(3) -0.029(2) -0.009(3) -0.017(3) C3 0.102(5) 0.090(4) 0.093(4) -0.045(4) -0.022(4) -0.032(4) C4 0.133(7) 0.070(4) 0.127(6) -0.057(4) -0.043(5) -0.015(4) C5 0.136(7) 0.060(4) 0.079(4) -0.039(3) -0.018(4) -0.012(4) C6 0.103(5) 0.046(3) 0.064(3) -0.029(2) -0.019(3) 0.000(3) C7 0.056(3) 0.059(3) 0.062(3) -0.013(2) -0.006(3) 0.003(3) C8 0.054(3) 0.051(3) 0.070(3) -0.024(2) -0.014(3) 0.006(2) C9 0.062(4) 0.072(4) 0.074(4) -0.029(3) -0.012(3) 0.007(3) C10 0.059(4) 0.068(4) 0.083(4) -0.030(3) -0.018(3) 0.014(3) C11 0.080(4) 0.050(3) 0.064(3) -0.020(2) -0.024(3) 0.018(3) C12 0.070(4) 0.040(2) 0.059(3) -0.025(2) -0.016(3) 0.005(2) C13 0.082(4) 0.033(2) 0.067(3) -0.013(2) -0.015(3) -0.007(2) C14 0.044(3) 0.048(3) 0.066(3) -0.015(2) -0.013(2) -0.012(2) C15 0.053(3) 0.052(3) 0.074(3) -0.027(2) -0.014(3) -0.008(2) C16 0.061(4) 0.087(4) 0.099(5) -0.021(3) -0.021(3) -0.024(3) C17 0.058(4) 0.115(6) 0.133(6) -0.046(5) -0.054(4) 0.008(4) C18 0.076(5) 0.081(4) 0.096(5) -0.026(4) -0.037(4) 0.001(3) C19 0.060(4) 0.058(3) 0.062(3) -0.015(2) -0.021(3) -0.002(3) C20 0.081(4) 0.047(3) 0.053(3) -0.013(2) -0.010(3) -0.014(3) C21 0.049(3) 0.039(2) 0.064(3) -0.009(2) -0.017(2) -0.005(2) C22 0.080(4) 0.061(3) 0.080(4) -0.015(3) -0.014(3) -0.027(3) C23 0.081(4) 0.063(4) 0.083(4) 0.002(3) -0.007(4) -0.027(3) C24 0.091(5) 0.066(4) 0.059(3) -0.007(3) -0.015(3) -0.002(3) C25 0.072(4) 0.065(3) 0.057(3) -0.015(3) -0.013(3) -0.011(3) C26 0.061(3) 0.054(3) 0.070(3) -0.025(2) -0.017(3) -0.015(2) C27 0.062(3) 0.057(3) 0.074(3) -0.036(3) -0.025(3) -0.001(3) C28 0.075(4) 0.089(4) 0.102(5) -0.047(4) -0.038(4) -0.016(3) C29 0.081(5) 0.094(5) 0.149(7) -0.054(5) -0.066(5) -0.003(4) C30 0.095(5) 0.100(5) 0.127(6) -0.041(5) -0.073(5) 0.001(4) C31 0.088(5) 0.075(4) 0.081(4) -0.018(3) -0.041(4) -0.008(3) C32 0.072(4) 0.060(3) 0.057(3) -0.016(2) -0.017(3) -0.020(3) C33 0.053(3) 0.054(3) 0.065(3) -0.004(2) -0.019(3) -0.008(2) C34 0.064(4) 0.073(4) 0.094(5) -0.009(3) -0.024(4) -0.010(3) C35 0.071(4) 0.080(5) 0.088(5) 0.001(4) -0.003(4) -0.016(3) C36 0.076(5) 0.084(5) 0.075(4) -0.012(4) 0.000(4) 0.002(4) C37 0.074(4) 0.069(4) 0.051(3) -0.002(3) 0.005(3) -0.011(3) C38 0.097(5) 0.089(4) 0.097(5) -0.060(4) -0.045(4) 0.013(4) C39 0.081(4) 0.071(3) 0.065(3) -0.038(3) -0.022(3) -0.003(3) C40 0.121(6) 0.098(5) 0.078(4) -0.049(4) -0.039(4) 0.001(4) C41 0.126(6) 0.110(5) 0.073(4) -0.058(4) -0.034(4) 0.022(5) C42 0.117(6) 0.082(4) 0.078(4) -0.048(3) -0.024(4) 0.008(4) C43 0.078(4) 0.066(3) 0.050(3) -0.024(2) -0.009(3) 0.004(3) C44 0.064(4) 0.058(3) 0.059(3) -0.022(2) -0.003(3) 0.003(3) C45' 0.079(8) 0.128(10) 0.042(6) 0.002(6) -0.028(6) -0.058(8) C45 0.112(11) 0.075(8) 0.083(8) -0.047(7) -0.024(8) -0.011(7) N1 0.073(3) 0.046(2) 0.062(3) -0.0268(19) -0.013(2) -0.008(2) N2 0.054(3) 0.047(2) 0.058(2) -0.0225(19) -0.014(2) 0.0023(19) N3 0.051(2) 0.049(2) 0.061(2) -0.0234(19) -0.018(2) 0.0011(19) N4 0.064(3) 0.045(2) 0.051(2) -0.0107(18) -0.015(2) -0.0027(19) N5 0.068(3) 0.056(2) 0.065(3) -0.024(2) -0.035(2) 0.004(2) N6 0.058(3) 0.055(2) 0.050(2) -0.0116(19) -0.011(2) -0.002(2) N7 0.068(3) 0.056(2) 0.051(2) -0.0257(19) -0.016(2) 0.008(2) O1 0.0478(19) 0.0408(16) 0.0592(19) -0.0236(14) -0.0197(15) -0.0008(14) O2 0.052(2) 0.0454(18) 0.0486(18) -0.0118(14) -0.0099(16) 0.0096(15) O3 0.063(2) 0.0338(16) 0.0487(18) -0.0134(13) -0.0093(16) -0.0041(14) O4 0.0424(18) 0.0381(16) 0.0481(17) -0.0147(13) -0.0109(14) -0.0006(13) O5 0.066(2) 0.0407(17) 0.0475(18) -0.0138(13) -0.0102(16) -0.0118(15) O6 0.0465(18) 0.0390(16) 0.0483(17) -0.0141(13) -0.0170(14) -0.0045(13) O7 0.061(2) 0.0447(17) 0.0437(17) -0.0169(13) -0.0090(16) -0.0086(15) O8 0.065(2) 0.0494(18) 0.0545(19) -0.0207(15) -0.0262(17) 0.0043(15) O9 0.053(2) 0.0484(18) 0.0484(18) -0.0149(14) -0.0078(16) 0.0018(15) O10 0.103(3) 0.062(2) 0.072(2) -0.0364(19) -0.023(2) -0.005(2) O11 0.0463(18) 0.0372(16) 0.0427(17) -0.0153(13) -0.0109(14) -0.0028(13) O12 0.053(2) 0.0452(17) 0.0488(18) -0.0184(14) -0.0191(15) 0.0011(14) O13 0.0484(19) 0.0390(16) 0.0414(16) -0.0128(12) -0.0121(14) -0.0014(13) O14 0.0478(19) 0.0385(16) 0.0447(17) -0.0146(13) -0.0152(14) -0.0019(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N2 1.828(4) . ? Co1 O2 1.895(3) . ? Co1 O1 1.899(3) . ? Co1 N1 1.925(4) . ? Co1 O4 1.928(3) . ? Co1 O3 1.943(3) . ? Co2 O5 1.981(3) . ? Co2 O11 2.078(3) . ? Co2 O4 2.135(3) . ? Co2 O3 2.149(3) . ? Co2 N3 2.152(4) . ? Co2 O6 2.231(3) . ? Co3 O5 2.012(3) . ? Co3 O6 2.030(3) . ? Co3 O8 2.034(3) . ? Co3 N4 2.111(4) . ? Co3 N5 2.165(4) . ? Co3 O7 2.372(3) . ? Co4 N7 1.828(4) . ? Co4 O7 1.889(3) . ? Co4 O8 1.891(3) . ? Co4 O12 1.934(3) . ? Co4 N6 1.939(4) . ? Co4 O9 1.969(3) . ? Co5 O2 2.020(3) 2 ? Co5 O13 2.055(3) 2 ? Co5 O12 2.104(3) . ? Co5 O10 2.113(4) . ? Co5 O9 2.134(3) . ? Co5 O1 2.275(3) 2 ? Co6 O11 2.072(3) . ? Co6 O13 2.073(3) . ? Co6 O14 2.080(3) 2 ? Co6 O14 2.092(3) . ? Co6 O1 2.115(3) . ? Co6 O4 2.154(3) . ? Co7 O6 2.063(3) . ? Co7 O11 2.082(3) . ? Co7 O13 2.084(3) 2 ? Co7 O14 2.087(3) . ? Co7 O7 2.096(3) . ? Co7 O12 2.156(3) . ? C1 O1 1.432(6) . ? C1 C2 1.504(7) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 N1 1.332(7) . ? C2 C3 1.370(8) . ? C3 C4 1.338(9) . ? C3 H3A 0.9300 . ? C4 C5 1.338(9) . ? C4 H4A 0.9300 . ? C5 C6 1.393(9) . ? C5 H5A 0.9300 . ? C6 N1 1.339(6) . ? C6 H6A 0.9300 . ? C7 O2 1.390(6) . ? C7 C8 1.513(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.356(7) . ? C8 N2 1.366(6) . ? C9 C10 1.417(8) . ? C9 H9A 0.9300 . ? C10 C11 1.344(8) . ? C10 H10A 0.9300 . ? C11 C12 1.410(7) . ? C11 H11A 0.9300 . ? C12 N2 1.333(6) . ? C12 C13 1.493(7) . ? C13 O3 1.434(6) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 O4 1.425(5) . ? C14 C15 1.508(7) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 N3 1.327(6) . ? C15 C16 1.392(7) . ? C16 C17 1.338(9) . ? C16 H16A 0.9300 . ? C17 C18 1.371(9) . ? C17 H17A 0.9300 . ? C18 C19 1.345(8) . ? C18 H18A 0.9300 . ? C19 N3 1.338(6) . ? C19 H19A 0.9300 . ? C20 O5 1.402(6) . ? C20 C21 1.499(7) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 N4 1.328(6) . ? C21 C22 1.385(7) . ? C22 C23 1.351(8) . ? C22 H22A 0.9300 . ? C23 C24 1.353(9) . ? C23 H23A 0.9300 . ? C24 C25 1.348(8) . ? C24 H24A 0.9300 . ? C25 N4 1.326(7) . ? C25 H25A 0.9300 . ? C26 O6 1.429(6) . ? C26 C27 1.490(7) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 N5 1.324(7) . ? C27 C28 1.401(7) . ? C28 C29 1.360(9) . ? C28 H28A 0.9300 . ? C29 C30 1.367(10) . ? C29 H29A 0.9300 . ? C30 C31 1.383(9) . ? C30 H30A 0.9300 . ? C31 N5 1.371(7) . ? C31 H31A 0.9300 . ? C32 O7 1.428(6) . ? C32 C33 1.490(7) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 N6 1.344(7) . ? C33 C34 1.396(8) . ? C34 C35 1.383(9) . ? C34 H34A 0.9300 . ? C35 C36 1.370(10) . ? C35 H35A 0.9300 . ? C36 C37 1.357(9) . ? C36 H36A 0.9300 . ? C37 N6 1.338(7) . ? C37 H37A 0.9300 . ? C38 O8 1.386(6) . ? C38 C39 1.488(8) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 N7 1.350(7) . ? C39 C40 1.371(8) . ? C40 C41 1.405(9) . ? C40 H40A 0.9300 . ? C41 C42 1.363(9) . ? C41 H41A 0.9300 . ? C42 C43 1.380(8) . ? C42 H42A 0.9300 . ? C43 N7 1.318(6) . ? C43 C44 1.501(8) . ? C44 O9 1.439(6) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45' O10 1.265(10) . ? C45' C45 2.020(18) . ? C45' H45A 0.9600 . ? C45' H45B 0.9600 . ? C45' H45C 0.9600 . ? C45 O10 1.244(11) . ? C45 H45D 0.9600 . ? C45 H45E 0.9600 . ? C45 H45F 0.9600 . ? O1 Co5 2.275(3) 2 ? O2 Co5 2.020(3) 2 ? O13 Co5 2.055(3) 2 ? O13 Co7 2.084(3) 2 ? O14 Co6 2.080(3) 2 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Co1 O2 84.88(17) . . ? N2 Co1 O1 171.17(16) . . ? O2 Co1 O1 86.47(14) . . ? N2 Co1 N1 95.51(19) . . ? O2 Co1 N1 94.80(17) . . ? O1 Co1 N1 83.42(17) . . ? N2 Co1 O4 96.23(16) . . ? O2 Co1 O4 93.51(14) . . ? O1 Co1 O4 86.07(13) . . ? N1 Co1 O4 166.16(17) . . ? N2 Co1 O3 84.91(16) . . ? O2 Co1 O3 169.14(14) . . ? O1 Co1 O3 103.83(15) . . ? N1 Co1 O3 89.88(16) . . ? O4 Co1 O3 83.91(13) . . ? O5 Co2 O11 102.89(13) . . ? O5 Co2 O4 174.63(12) . . ? O11 Co2 O4 82.34(12) . . ? O5 Co2 O3 103.82(13) . . ? O11 Co2 O3 94.41(12) . . ? O4 Co2 O3 74.33(12) . . ? O5 Co2 N3 98.74(15) . . ? O11 Co2 N3 153.33(14) . . ? O4 Co2 N3 76.56(14) . . ? O3 Co2 N3 95.39(14) . . ? O5 Co2 O6 77.58(12) . . ? O11 Co2 O6 80.31(12) . . ? O4 Co2 O6 104.74(12) . . ? O3 Co2 O6 174.72(11) . . ? N3 Co2 O6 89.39(13) . . ? O5 Co3 O6 81.75(12) . . ? O5 Co3 O8 165.13(15) . . ? O6 Co3 O8 103.81(13) . . ? O5 Co3 N4 78.47(15) . . ? O6 Co3 N4 158.22(15) . . ? O8 Co3 N4 93.36(15) . . ? O5 Co3 N5 102.28(15) . . ? O6 Co3 N5 78.60(14) . . ? O8 Co3 N5 92.39(15) . . ? N4 Co3 N5 114.42(16) . . ? O5 Co3 O7 96.64(12) . . ? O6 Co3 O7 79.91(12) . . ? O8 Co3 O7 71.22(12) . . ? N4 Co3 O7 93.38(14) . . ? N5 Co3 O7 148.84(14) . . ? N7 Co4 O7 171.02(16) . . ? N7 Co4 O8 85.12(17) . . ? O7 Co4 O8 86.09(14) . . ? N7 Co4 O12 97.16(17) . . ? O7 Co4 O12 85.21(14) . . ? O8 Co4 O12 93.56(14) . . ? N7 Co4 N6 94.5(2) . . ? O7 Co4 N6 84.22(17) . . ? O8 Co4 N6 93.48(16) . . ? O12 Co4 N6 166.86(16) . . ? N7 Co4 O9 83.75(17) . . ? O7 Co4 O9 105.11(14) . . ? O8 Co4 O9 168.57(14) . . ? O12 Co4 O9 85.26(14) . . ? N6 Co4 O9 89.99(16) . . ? O2 Co5 O13 98.74(13) 2 2 ? O2 Co5 O12 176.69(13) 2 . ? O13 Co5 O12 82.22(12) 2 . ? O2 Co5 O10 93.95(15) 2 . ? O13 Co5 O10 162.57(16) 2 . ? O12 Co5 O10 84.46(14) . . ? O2 Co5 O9 105.86(13) 2 . ? O13 Co5 O9 94.40(13) 2 . ? O12 Co5 O9 77.17(13) . . ? O10 Co5 O9 93.55(15) . . ? O2 Co5 O1 74.23(13) 2 2 ? O13 Co5 O1 79.82(12) 2 2 ? O12 Co5 O1 102.90(12) . 2 ? O10 Co5 O1 92.30(14) . 2 ? O9 Co5 O1 174.13(12) . 2 ? O11 Co6 O13 174.64(11) . . ? O11 Co6 O14 100.35(13) . 2 ? O13 Co6 O14 84.79(13) . 2 ? O11 Co6 O14 84.19(12) . . ? O13 Co6 O14 97.89(13) . . ? O14 Co6 O14 84.60(13) 2 . ? O11 Co6 O1 94.45(13) . . ? O13 Co6 O1 83.29(13) . . ? O14 Co6 O1 97.59(12) 2 . ? O14 Co6 O1 177.62(10) . . ? O11 Co6 O4 82.00(12) . . ? O13 Co6 O4 92.72(12) . . ? O14 Co6 O4 172.85(11) 2 . ? O14 Co6 O4 102.40(12) . . ? O1 Co6 O4 75.44(12) . . ? O6 Co7 O11 84.26(12) . . ? O6 Co7 O13 172.57(11) . 2 ? O11 Co7 O13 103.12(12) . 2 ? O6 Co7 O14 95.74(12) . . ? O11 Co7 O14 84.11(12) . . ? O13 Co7 O14 84.37(12) 2 . ? O6 Co7 O7 86.08(13) . . ? O11 Co7 O7 93.97(12) . . ? O13 Co7 O7 94.10(13) 2 . ? O14 Co7 O7 177.20(12) . . ? O6 Co7 O12 92.58(12) . . ? O11 Co7 O12 168.72(11) . . ? O13 Co7 O12 80.32(12) 2 . ? O14 Co7 O12 107.02(12) . . ? O7 Co7 O12 74.98(12) . . ? O1 C1 C2 107.1(5) . . ? O1 C1 H1A 110.3 . . ? C2 C1 H1A 110.3 . . ? O1 C1 H1B 110.3 . . ? C2 C1 H1B 110.3 . . ? H1A C1 H1B 108.5 . . ? N1 C2 C3 119.8(5) . . ? N1 C2 C1 115.4(5) . . ? C3 C2 C1 124.8(6) . . ? C4 C3 C2 121.5(7) . . ? C4 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C5 C4 C3 118.5(7) . . ? C5 C4 H4A 120.8 . . ? C3 C4 H4A 120.8 . . ? C4 C5 C6 120.6(6) . . ? C4 C5 H5A 119.7 . . ? C6 C5 H5A 119.7 . . ? N1 C6 C5 119.4(6) . . ? N1 C6 H6A 120.3 . . ? C5 C6 H6A 120.3 . . ? O2 C7 C8 110.4(4) . . ? O2 C7 H7A 109.6 . . ? C8 C7 H7A 109.6 . . ? O2 C7 H7B 109.6 . . ? C8 C7 H7B 109.6 . . ? H7A C7 H7B 108.1 . . ? C9 C8 N2 118.5(5) . . ? C9 C8 C7 129.3(5) . . ? N2 C8 C7 112.1(4) . . ? C8 C9 C10 118.5(6) . . ? C8 C9 H9A 120.8 . . ? C10 C9 H9A 120.8 . . ? C11 C10 C9 121.4(5) . . ? C11 C10 H10A 119.3 . . ? C9 C10 H10A 119.3 . . ? C10 C11 C12 119.3(5) . . ? C10 C11 H11A 120.4 . . ? C12 C11 H11A 120.4 . . ? N2 C12 C11 117.6(5) . . ? N2 C12 C13 112.2(4) . . ? C11 C12 C13 130.1(5) . . ? O3 C13 C12 111.0(4) . . ? O3 C13 H13A 109.4 . . ? C12 C13 H13A 109.4 . . ? O3 C13 H13B 109.4 . . ? C12 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? O4 C14 C15 110.2(4) . . ? O4 C14 H14A 109.6 . . ? C15 C14 H14A 109.6 . . ? O4 C14 H14B 109.6 . . ? C15 C14 H14B 109.6 . . ? H14A C14 H14B 108.1 . . ? N3 C15 C16 121.4(5) . . ? N3 C15 C14 117.1(4) . . ? C16 C15 C14 121.5(5) . . ? C17 C16 C15 118.7(6) . . ? C17 C16 H16A 120.6 . . ? C15 C16 H16A 120.6 . . ? C16 C17 C18 120.1(6) . . ? C16 C17 H17A 120.0 . . ? C18 C17 H17A 120.0 . . ? C19 C18 C17 118.7(6) . . ? C19 C18 H18A 120.7 . . ? C17 C18 H18A 120.7 . . ? N3 C19 C18 122.7(6) . . ? N3 C19 H19A 118.7 . . ? C18 C19 H19A 118.7 . . ? O5 C20 C21 111.4(4) . . ? O5 C20 H20A 109.3 . . ? C21 C20 H20A 109.3 . . ? O5 C20 H20B 109.3 . . ? C21 C20 H20B 109.3 . . ? H20A C20 H20B 108.0 . . ? N4 C21 C22 121.1(5) . . ? N4 C21 C20 116.6(4) . . ? C22 C21 C20 122.3(5) . . ? C23 C22 C21 119.5(6) . . ? C23 C22 H22A 120.3 . . ? C21 C22 H22A 120.3 . . ? C24 C23 C22 119.8(5) . . ? C24 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? C25 C24 C23 117.6(6) . . ? C25 C24 H24A 121.2 . . ? C23 C24 H24A 121.2 . . ? N4 C25 C24 124.9(6) . . ? N4 C25 H25A 117.6 . . ? C24 C25 H25A 117.6 . . ? O6 C26 C27 110.9(4) . . ? O6 C26 H26A 109.5 . . ? C27 C26 H26A 109.5 . . ? O6 C26 H26B 109.5 . . ? C27 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? N5 C27 C28 123.0(5) . . ? N5 C27 C26 118.0(4) . . ? C28 C27 C26 119.0(5) . . ? C29 C28 C27 118.9(6) . . ? C29 C28 H28A 120.5 . . ? C27 C28 H28A 120.5 . . ? C28 C29 C30 118.4(6) . . ? C28 C29 H29A 120.8 . . ? C30 C29 H29A 120.8 . . ? C29 C30 C31 121.4(6) . . ? C29 C30 H30A 119.3 . . ? C31 C30 H30A 119.3 . . ? N5 C31 C30 120.1(6) . . ? N5 C31 H31A 119.9 . . ? C30 C31 H31A 119.9 . . ? O7 C32 C33 109.1(4) . . ? O7 C32 H32A 109.9 . . ? C33 C32 H32A 109.9 . . ? O7 C32 H32B 109.9 . . ? C33 C32 H32B 109.9 . . ? H32A C32 H32B 108.3 . . ? N6 C33 C34 120.8(6) . . ? N6 C33 C32 115.0(4) . . ? C34 C33 C32 124.3(6) . . ? C33 C34 C35 117.4(7) . . ? C33 C34 H34A 121.3 . . ? C35 C34 H34A 121.3 . . ? C36 C35 C34 120.8(7) . . ? C36 C35 H35A 119.6 . . ? C34 C35 H35A 119.6 . . ? C37 C36 C35 119.0(7) . . ? C37 C36 H36A 120.5 . . ? C35 C36 H36A 120.5 . . ? N6 C37 C36 121.5(7) . . ? N6 C37 H37A 119.2 . . ? C36 C37 H37A 119.2 . . ? O8 C38 C39 111.0(5) . . ? O8 C38 H38A 109.4 . . ? C39 C38 H38A 109.4 . . ? O8 C38 H38B 109.4 . . ? C39 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? N7 C39 C40 118.5(5) . . ? N7 C39 C38 112.4(4) . . ? C40 C39 C38 129.0(6) . . ? C39 C40 C41 118.3(6) . . ? C39 C40 H40A 120.8 . . ? C41 C40 H40A 120.8 . . ? C42 C41 C40 120.8(6) . . ? C42 C41 H41A 119.6 . . ? C40 C41 H41A 119.6 . . ? C41 C42 C43 118.8(6) . . ? C41 C42 H42A 120.6 . . ? C43 C42 H42A 120.6 . . ? N7 C43 C42 119.5(6) . . ? N7 C43 C44 111.9(5) . . ? C42 C43 C44 128.5(6) . . ? O9 C44 C43 110.9(4) . . ? O9 C44 H44A 109.5 . . ? C43 C44 H44A 109.5 . . ? O9 C44 H44B 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 108.1 . . ? O10 C45' C45 36.0(5) . . ? O10 C45' H45A 109.5 . . ? C45 C45' H45A 73.5 . . ? O10 C45' H45B 109.5 . . ? C45 C45' H45B 125.4 . . ? H45A C45' H45B 109.5 . . ? O10 C45' H45C 109.5 . . ? C45 C45' H45C 120.9 . . ? H45A C45' H45C 109.5 . . ? H45B C45' H45C 109.5 . . ? O10 C45 C45' 36.7(6) . . ? O10 C45 H45D 109.5 . . ? C45' C45 H45D 72.9 . . ? O10 C45 H45E 109.5 . . ? C45' C45 H45E 120.7 . . ? H45D C45 H45E 109.5 . . ? O10 C45 H45F 109.5 . . ? C45' C45 H45F 125.8 . . ? H45D C45 H45F 109.5 . . ? H45E C45 H45F 109.5 . . ? C2 N1 C6 120.1(5) . . ? C2 N1 Co1 112.6(3) . . ? C6 N1 Co1 127.3(4) . . ? C12 N2 C8 124.5(4) . . ? C12 N2 Co1 118.1(4) . . ? C8 N2 Co1 117.3(3) . . ? C15 N3 C19 118.4(4) . . ? C15 N3 Co2 114.5(3) . . ? C19 N3 Co2 127.1(4) . . ? C25 N4 C21 117.1(4) . . ? C25 N4 Co3 128.5(4) . . ? C21 N4 Co3 113.7(3) . . ? C27 N5 C31 118.1(5) . . ? C27 N5 Co3 111.8(3) . . ? C31 N5 Co3 130.1(4) . . ? C37 N6 C33 120.4(5) . . ? C37 N6 Co4 127.8(4) . . ? C33 N6 Co4 111.7(3) . . ? C43 N7 C39 124.1(5) . . ? C43 N7 Co4 119.6(4) . . ? C39 N7 Co4 116.3(3) . . ? C1 O1 Co1 110.6(3) . . ? C1 O1 Co6 129.2(3) . . ? Co1 O1 Co6 100.35(14) . . ? C1 O1 Co5 120.8(3) . 2 ? Co1 O1 Co5 95.09(14) . 2 ? Co6 O1 Co5 94.32(12) . 2 ? C7 O2 Co1 115.1(3) . . ? C7 O2 Co5 140.7(3) . 2 ? Co1 O2 Co5 104.20(16) . 2 ? C13 O3 Co1 109.4(3) . . ? C13 O3 Co2 112.4(3) . . ? Co1 O3 Co2 100.16(13) . . ? C14 O4 Co1 122.0(3) . . ? C14 O4 Co2 111.7(3) . . ? Co1 O4 Co2 101.17(13) . . ? C14 O4 Co6 123.6(3) . . ? Co1 O4 Co6 98.06(14) . . ? Co2 O4 Co6 95.18(12) . . ? C20 O5 Co2 130.6(3) . . ? C20 O5 Co3 117.0(3) . . ? Co2 O5 Co3 104.76(14) . . ? C26 O6 Co3 113.5(3) . . ? C26 O6 Co7 121.1(3) . . ? Co3 O6 Co7 102.75(14) . . ? C26 O6 Co2 123.5(3) . . ? Co3 O6 Co2 95.75(12) . . ? Co7 O6 Co2 95.57(12) . . ? C32 O7 Co4 109.8(3) . . ? C32 O7 Co7 129.7(3) . . ? Co4 O7 Co7 101.59(14) . . ? C32 O7 Co3 122.9(3) . . ? Co4 O7 Co3 95.04(14) . . ? Co7 O7 Co3 91.21(13) . . ? C38 O8 Co4 112.7(3) . . ? C38 O8 Co3 136.5(3) . . ? Co4 O8 Co3 107.15(15) . . ? C44 O9 Co4 108.8(3) . . ? C44 O9 Co5 116.1(3) . . ? Co4 O9 Co5 97.59(14) . . ? C45 O10 C45' 107.3(9) . . ? C45 O10 Co5 132.3(7) . . ? C45' O10 Co5 120.3(7) . . ? Co6 O11 Co2 99.49(13) . . ? Co6 O11 Co7 96.00(12) . . ? Co2 O11 Co7 99.84(13) . . ? Co4 O12 Co5 99.69(14) . . ? Co4 O12 Co7 98.03(14) . . ? Co5 O12 Co7 96.36(12) . . ? Co5 O13 Co6 102.56(14) 2 . ? Co5 O13 Co7 100.21(13) 2 2 ? Co6 O13 Co7 95.52(13) . 2 ? Co6 O14 Co7 95.20(13) 2 . ? Co6 O14 Co6 95.40(13) 2 . ? Co7 O14 Co6 95.22(13) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 2.063 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.096 _publ_section_references ; Siemens(1994), SAINT Software Reference Manual, Siemens Energy & Automation Inc., Madison, Wisconsin, USA Siemens(1996), SMART Software Reference Manual, Siemens Energy & Automation Inc., Madison, Wisconsin, USA Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy & Automation Inc., Madison, Wisconsin, USA Sheldrick G.M.(1997), The SHELX-97 Manual ; # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.047 0.407 0.189 1275.8 97.2 _platon_squeeze_details ; ? ;