# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © 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 'Rajeev Gupta' _publ_contact_author_email rgupta@chemistry.du.ac.in _publ_author_name R.Gupta data_2b _database_code_depnum_ccdc_archive 'CCDC 817955' #TrackingRef '- 2b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H48 Cd Co N12 O7, N O3, 5(O)' _chemical_formula_sum 'C40 H48 Cd Co N13 O15' _chemical_formula_weight 1122.23 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' Cd Cd -0.8075 1.2024 '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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_HALL '-P 2yn' 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 12.580(5) _cell_length_b 13.216(5) _cell_length_c 29.246(5) _cell_angle_alpha 90 _cell_angle_beta 100.742(5) _cell_angle_gamma 90 _cell_volume 4777(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2954 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 20.32 _exptl_crystal_description Block _exptl_crystal_colour Green _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256 _exptl_absorpt_coefficient_mu 0.872 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.825 _exptl_absorpt_correction_T_max 0.885 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31030 _diffrn_reflns_av_R_equivalents 0.0944 _diffrn_reflns_av_sigmaI/netI 0.1294 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 28.41 _reflns_number_total 11840 _reflns_number_gt 6390 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. "Uncoordinated water molecules O4W, O5W and O6W have positional displacement which cause higher thermal parameters and therefore refined isotropically". ; _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^)+(0.1283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11840 _refine_ls_number_parameters 641 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1476 _refine_ls_R_factor_gt 0.0719 _refine_ls_wR_factor_ref 0.2419 _refine_ls_wR_factor_gt 0.1757 _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_restrained_S_all 0.974 _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 Cd1 Cd 0.49681(4) 0.47125(3) 0.317838(16) 0.03165(16) Uani 1 1 d . . . Co1 Co 1.00929(7) 0.32374(6) 0.35804(3) 0.0303(2) Uani 1 1 d . . . O1 O 0.7765(4) 0.1111(3) 0.33544(18) 0.0462(13) Uani 1 1 d . . . O2 O 1.2865(4) 0.2785(4) 0.44910(18) 0.0538(14) Uani 1 1 d . . . O3 O 1.1127(4) 0.3572(3) 0.23681(15) 0.0337(10) Uani 1 1 d . . . O4 O 0.8558(4) 0.5484(3) 0.41171(16) 0.0410(12) Uani 1 1 d . . . O5 O 0.0531(5) 0.8285(4) 0.31446(19) 0.0611(16) Uani 1 1 d . . . O6 O -0.0208(5) 0.8234(4) 0.37579(19) 0.0572(15) Uani 1 1 d . . . O7 O 0.1503(5) 0.8598(4) 0.3813(2) 0.0619(16) Uani 1 1 d . . . N1 N 0.8790(4) 0.2545(4) 0.32778(18) 0.0331(12) Uani 1 1 d . . . N2 N 1.1461(5) 0.3551(4) 0.39786(18) 0.0348(13) Uani 1 1 d . . . N3 N 1.0839(4) 0.2916(4) 0.30675(17) 0.0275(11) Uani 1 1 d . . . N4 N 0.9295(4) 0.3936(4) 0.39977(18) 0.0337(12) Uani 1 1 d . . . N5 N 1.0320(5) 0.2019(4) 0.39047(18) 0.0353(13) Uani 1 1 d . . . N6 N 0.9853(4) 0.4458(4) 0.32568(18) 0.0303(12) Uani 1 1 d . . . N7 N 0.6409(4) 0.4150(4) 0.28675(19) 0.0339(12) Uani 1 1 d . . . N8 N 1.3527(4) 0.5064(4) 0.35435(18) 0.0316(12) Uani 1 1 d . . . N9 N 1.0983(4) 0.0473(4) 0.24927(18) 0.0296(12) Uani 1 1 d . . . N10 N 0.8110(5) 0.2319(4) 0.4797(2) 0.0450(15) Uani 1 1 d . . . N11 N 0.5950(5) 0.4042(5) 0.4694(2) 0.0455(15) Uani 1 1 d . . . N12 N 0.6498(6) 0.7532(5) 0.3859(2) 0.0522(17) Uani 1 1 d . . . N13 N 0.0616(6) 0.8375(4) 0.3567(2) 0.0418(14) Uani 1 1 d . . . C1 C 1.0554(7) 0.0299(5) 0.4410(3) 0.049(2) Uani 1 1 d . . . H1 H 1.0652 -0.0310 0.4585 0.058 Uiso 1 1 calc R . . C2 C 0.9615(7) 0.0437(5) 0.4072(3) 0.0457(18) Uani 1 1 d . . . H2 H 0.9067 -0.0067 0.4019 0.055 Uiso 1 1 calc R . . C3 C 0.9513(6) 0.1314(5) 0.3823(2) 0.0364(15) Uani 1 1 d . . . C4 C 1.1191(6) 0.1905(5) 0.4230(2) 0.0386(16) Uani 1 1 d . . . C5 C 1.1329(7) 0.1037(5) 0.4489(2) 0.0479(19) Uani 1 1 d . . . H5 H 1.1958 0.0948 0.4722 0.058 Uiso 1 1 calc R . . C6 C 0.8601(6) 0.1636(5) 0.3456(2) 0.0363(15) Uani 1 1 d . . . C7 C 0.7970(5) 0.3068(4) 0.2962(2) 0.0323(15) Uani 1 1 d . . . C8 C 0.8019(6) 0.3194(6) 0.2499(2) 0.0428(17) Uani 1 1 d . . . H8 H 0.8567 0.2867 0.2370 0.051 Uiso 1 1 calc R . . C9 C 0.7260(6) 0.3803(6) 0.2222(3) 0.052(2) Uani 1 1 d . . . H9 H 0.7276 0.3894 0.1901 0.063 Uiso 1 1 calc R . . C10 C 0.6482(6) 0.4274(5) 0.2424(2) 0.0413(17) Uani 1 1 d . . . H10 H 0.5976 0.4706 0.2236 0.050 Uiso 1 1 calc R . . C11 C 0.7135(5) 0.3550(5) 0.3129(2) 0.0335(15) Uani 1 1 d . . . H11 H 0.7078 0.3446 0.3445 0.040 Uiso 1 1 calc R . . C12 C 1.1935(7) 0.2805(5) 0.4253(2) 0.0428(17) Uani 1 1 d . . . C13 C 1.2085(5) 0.4417(5) 0.3893(2) 0.0304(14) Uani 1 1 d . . . C14 C 1.1806(5) 0.5380(5) 0.3990(2) 0.0324(14) Uani 1 1 d . . . H14 H 1.1225 0.5492 0.4150 0.039 Uiso 1 1 calc R . . C15 C 1.2367(5) 0.6195(5) 0.3855(2) 0.0329(14) Uani 1 1 d . . . H15 H 1.2166 0.6870 0.3912 0.040 Uiso 1 1 calc R . . C16 C 1.3226(5) 0.5999(5) 0.3636(2) 0.0337(15) Uani 1 1 d . . . H16 H 1.3622 0.6555 0.3546 0.040 Uiso 1 1 calc R . . C17 C 1.2955(5) 0.4293(5) 0.3671(2) 0.0322(14) Uani 1 1 d . . . H17 H 1.3159 0.3624 0.3605 0.039 Uiso 1 1 calc R . . C18 C 0.9464(6) 0.6221(5) 0.2782(2) 0.0395(16) Uani 1 1 d . . . H18 H 0.9313 0.6833 0.2612 0.047 Uiso 1 1 calc R . . C19 C 1.0034(6) 0.5456(5) 0.2611(3) 0.0405(17) Uani 1 1 d . . . H19 H 1.0282 0.5537 0.2326 0.049 Uiso 1 1 calc R . . C20 C 1.0234(5) 0.4564(5) 0.2868(2) 0.0317(14) Uani 1 1 d . . . C21 C 0.9305(5) 0.5173(4) 0.3433(2) 0.0321(14) Uani 1 1 d . . . C22 C 0.9112(5) 0.6098(5) 0.3200(2) 0.0366(16) Uani 1 1 d . . . H22 H 0.8748 0.6630 0.3326 0.044 Uiso 1 1 calc R . . C23 C 1.0791(5) 0.3622(5) 0.2742(2) 0.0303(14) Uani 1 1 d . . . C24 C 1.1213(5) 0.1942(4) 0.2978(2) 0.0294(14) Uani 1 1 d . . . C25 C 1.2157(5) 0.1519(5) 0.3236(2) 0.0339(15) Uani 1 1 d . . . H25 H 1.2565 0.1877 0.3492 0.041 Uiso 1 1 calc R . . C26 C 1.2490(5) 0.0577(5) 0.3115(2) 0.0328(15) Uani 1 1 d . . . H26 H 1.3124 0.0275 0.3288 0.039 Uiso 1 1 calc R . . C27 C 1.1888(6) 0.0077(5) 0.2737(2) 0.0385(16) Uani 1 1 d . . . H27 H 1.2126 -0.0565 0.2650 0.046 Uiso 1 1 calc R . . C28 C 1.0654(5) 0.1378(4) 0.2609(2) 0.0289(13) Uani 1 1 d . . . H28 H 1.0008 0.1652 0.2431 0.035 Uiso 1 1 calc R . . C29 C 0.8990(5) 0.4885(5) 0.3886(2) 0.0304(14) Uani 1 1 d . . . C30 C 0.9134(6) 0.3496(5) 0.4425(2) 0.0347(15) Uani 1 1 d . . . C31 C 0.9849(6) 0.3656(5) 0.4840(2) 0.0397(16) Uani 1 1 d . . . H31 H 1.0446 0.4104 0.4858 0.048 Uiso 1 1 calc R . . C32 C 0.9659(6) 0.3138(6) 0.5227(2) 0.0434(18) Uani 1 1 d . . . H32 H 1.0119 0.3247 0.5519 0.052 Uiso 1 1 calc R . . C33 C 0.8823(6) 0.2475(5) 0.5196(2) 0.0403(17) Uani 1 1 d . . . H33 H 0.8738 0.2107 0.5465 0.048 Uiso 1 1 calc R . . C34 C 0.8276(6) 0.2818(5) 0.4424(2) 0.0402(16) Uani 1 1 d . . . H34 H 0.7786 0.2709 0.4139 0.048 Uiso 1 1 calc R . . C35 C 0.5556(6) 0.3903(6) 0.4248(3) 0.0461(18) Uani 1 1 d . . . H35 H 0.4957 0.3457 0.4172 0.055 Uiso 1 1 calc R . . C36 C 0.5513(7) 0.3504(7) 0.5054(3) 0.064(2) Uani 1 1 d . . . H36A H 0.4985 0.3000 0.4908 0.096 Uiso 1 1 calc R . . H36B H 0.5158 0.3987 0.5231 0.096 Uiso 1 1 calc R . . H36C H 0.6103 0.3164 0.5264 0.096 Uiso 1 1 calc R . . C37 C 0.6857(7) 0.4735(6) 0.4843(3) 0.055(2) Uani 1 1 d . . . H37A H 0.7140 0.4964 0.4570 0.082 Uiso 1 1 calc R . . H37B H 0.7430 0.4383 0.5057 0.082 Uiso 1 1 calc R . . H37C H 0.6609 0.5320 0.5000 0.082 Uiso 1 1 calc R . . C38 C 0.6344(6) 0.6592(6) 0.3695(3) 0.0471(19) Uani 1 1 d . . . H38 H 0.6821 0.6079 0.3839 0.056 Uiso 1 1 calc R . . C39 C 0.5761(9) 0.8371(6) 0.3663(4) 0.077(3) Uani 1 1 d . . . H39A H 0.5315 0.8153 0.3368 0.116 Uiso 1 1 calc R . . H39B H 0.6191 0.8962 0.3608 0.116 Uiso 1 1 calc R . . H39C H 0.5292 0.8549 0.3883 0.116 Uiso 1 1 calc R . . C40 C 0.7366(8) 0.7748(7) 0.4259(3) 0.078(3) Uani 1 1 d . . . H40A H 0.7837 0.8280 0.4174 0.118 Uiso 1 1 calc R . . H40B H 0.7791 0.7133 0.4345 0.118 Uiso 1 1 calc R . . H40C H 0.7048 0.7975 0.4522 0.118 Uiso 1 1 calc R . . O1S O 0.5895(4) 0.4298(4) 0.39243(16) 0.0423(12) Uani 1 1 d . . . O2S O 0.5612(4) 0.6344(4) 0.33660(17) 0.0452(12) Uani 1 1 d . . . O1W O 0.4338(4) 0.3049(3) 0.30918(15) 0.0332(10) Uani 1 1 d D . . O2W O 0.5662(5) 0.1550(4) 0.3474(2) 0.0648(16) Uani 1 1 d . . . O3W O 0.2996(4) 0.2435(3) 0.23138(16) 0.0423(12) Uani 1 1 d . . . O4WA O 0.699(2) 0.043(2) 0.4763(8) 0.104(10) Uiso 0.42(3) 1 d P . . O4WB O 0.6566(12) 0.0836(11) 0.4881(4) 0.072(6) Uiso 0.58(3) 1 d P . . O5WA O 0.6423(8) 0.0738(7) 0.5760(3) 0.104(4) Uiso 0.841(14) 1 d P . . O5WB O 0.642(3) 0.147(3) 0.6386(13) 0.070(14) Uiso 0.159(14) 1 d P . . O6WA O 0.4504(9) 0.1203(8) 0.4271(4) 0.077(4) Uiso 0.636(16) 1 d P . . O6WB O 0.5006(14) 0.0421(13) 0.4165(6) 0.066(7) Uiso 0.364(16) 1 d P . . H1W1 H 0.385(6) 0.287(6) 0.281(2) 0.099 Uiso 1 1 d D . . H2W1 H 0.483(6) 0.250(5) 0.317(3) 0.099 Uiso 1 1 d 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 Cd1 0.0310(3) 0.0297(3) 0.0346(3) -0.0002(2) 0.0069(2) 0.0011(2) Co1 0.0331(5) 0.0250(4) 0.0343(5) -0.0015(4) 0.0102(4) 0.0003(4) O1 0.037(3) 0.027(2) 0.075(4) 0.001(2) 0.011(3) -0.003(2) O2 0.050(3) 0.050(3) 0.050(3) 0.008(2) -0.019(3) -0.011(3) O3 0.033(3) 0.032(2) 0.037(3) -0.0027(19) 0.010(2) -0.001(2) O4 0.045(3) 0.034(3) 0.044(3) -0.007(2) 0.011(2) 0.003(2) O5 0.084(5) 0.060(4) 0.043(3) 0.002(3) 0.021(3) -0.001(3) O6 0.067(4) 0.051(3) 0.059(4) -0.007(3) 0.025(3) -0.007(3) O7 0.061(4) 0.060(4) 0.062(4) 0.008(3) 0.004(3) -0.010(3) N1 0.035(3) 0.027(3) 0.038(3) -0.004(2) 0.010(2) -0.005(2) N2 0.042(3) 0.031(3) 0.033(3) 0.000(2) 0.009(3) -0.002(2) N3 0.031(3) 0.023(2) 0.030(3) 0.003(2) 0.010(2) 0.002(2) N4 0.036(3) 0.030(3) 0.038(3) 0.000(2) 0.015(2) 0.000(2) N5 0.055(4) 0.020(3) 0.034(3) -0.003(2) 0.018(3) 0.002(2) N6 0.034(3) 0.020(2) 0.037(3) -0.003(2) 0.007(2) -0.002(2) N7 0.036(3) 0.028(3) 0.039(3) -0.002(2) 0.012(3) 0.001(2) N8 0.032(3) 0.033(3) 0.029(3) -0.003(2) 0.004(2) -0.002(2) N9 0.031(3) 0.025(3) 0.033(3) -0.003(2) 0.007(2) 0.002(2) N10 0.064(4) 0.042(3) 0.033(3) 0.000(3) 0.018(3) 0.001(3) N11 0.041(4) 0.061(4) 0.036(3) -0.004(3) 0.012(3) 0.000(3) N12 0.054(4) 0.047(4) 0.054(4) -0.014(3) 0.006(3) -0.008(3) N13 0.052(4) 0.034(3) 0.040(4) 0.004(3) 0.010(3) 0.001(3) C1 0.070(6) 0.028(4) 0.048(4) 0.009(3) 0.014(4) 0.005(4) C2 0.050(5) 0.030(4) 0.060(5) 0.002(3) 0.019(4) -0.001(3) C3 0.042(4) 0.023(3) 0.049(4) -0.002(3) 0.021(3) 0.000(3) C4 0.047(4) 0.037(4) 0.032(4) -0.002(3) 0.006(3) 0.001(3) C5 0.075(6) 0.035(4) 0.032(4) 0.001(3) 0.005(4) 0.003(4) C6 0.039(4) 0.028(3) 0.045(4) -0.006(3) 0.015(3) -0.002(3) C7 0.024(3) 0.024(3) 0.048(4) -0.002(3) 0.003(3) 0.002(3) C8 0.032(4) 0.057(5) 0.040(4) -0.005(3) 0.011(3) 0.004(3) C9 0.048(5) 0.067(5) 0.045(4) 0.008(4) 0.015(4) 0.003(4) C10 0.048(5) 0.041(4) 0.036(4) -0.001(3) 0.012(3) 0.004(3) C11 0.031(4) 0.029(3) 0.044(4) 0.005(3) 0.014(3) 0.003(3) C12 0.056(5) 0.039(4) 0.033(4) -0.006(3) 0.008(3) -0.007(4) C13 0.028(4) 0.031(3) 0.033(3) -0.003(3) 0.008(3) -0.001(3) C14 0.032(4) 0.032(3) 0.035(4) -0.005(3) 0.011(3) -0.002(3) C15 0.034(4) 0.029(3) 0.037(4) -0.008(3) 0.009(3) 0.005(3) C16 0.033(4) 0.029(3) 0.038(4) 0.001(3) 0.003(3) -0.002(3) C17 0.036(4) 0.027(3) 0.031(3) 0.002(3) -0.002(3) -0.005(3) C18 0.045(4) 0.028(3) 0.047(4) 0.002(3) 0.012(3) -0.002(3) C19 0.046(4) 0.032(4) 0.045(4) 0.004(3) 0.012(3) 0.002(3) C20 0.030(4) 0.029(3) 0.036(4) -0.002(3) 0.007(3) -0.004(3) C21 0.029(3) 0.025(3) 0.040(4) -0.002(3) 0.001(3) 0.000(3) C22 0.026(4) 0.034(3) 0.049(4) -0.008(3) 0.005(3) -0.001(3) C23 0.025(3) 0.032(3) 0.033(3) 0.000(3) 0.005(3) -0.002(3) C24 0.027(3) 0.029(3) 0.033(3) 0.000(3) 0.009(3) -0.001(3) C25 0.036(4) 0.031(3) 0.034(4) -0.002(3) 0.005(3) -0.003(3) C26 0.028(4) 0.032(3) 0.036(4) 0.005(3) 0.000(3) 0.006(3) C27 0.040(4) 0.031(3) 0.044(4) 0.003(3) 0.005(3) 0.008(3) C28 0.033(4) 0.022(3) 0.032(3) 0.001(2) 0.009(3) 0.001(3) C29 0.024(3) 0.032(3) 0.036(4) -0.006(3) 0.008(3) -0.001(3) C30 0.040(4) 0.028(3) 0.039(4) -0.001(3) 0.015(3) 0.007(3) C31 0.051(5) 0.032(3) 0.039(4) -0.012(3) 0.016(3) -0.001(3) C32 0.044(4) 0.050(4) 0.038(4) -0.010(3) 0.011(3) 0.011(4) C33 0.050(5) 0.038(4) 0.035(4) 0.005(3) 0.014(3) 0.010(3) C34 0.044(4) 0.042(4) 0.037(4) -0.002(3) 0.014(3) -0.004(3) C35 0.036(4) 0.052(4) 0.048(5) -0.002(4) 0.001(3) 0.007(4) C36 0.059(6) 0.087(6) 0.044(5) 0.002(4) 0.008(4) -0.011(5) C37 0.056(5) 0.068(6) 0.039(4) -0.015(4) 0.006(4) -0.003(4) C38 0.041(5) 0.045(4) 0.055(5) -0.008(4) 0.007(4) 0.002(3) C39 0.107(9) 0.040(5) 0.084(7) -0.016(5) 0.018(6) 0.004(5) C40 0.075(7) 0.071(6) 0.079(7) -0.029(5) -0.013(5) -0.005(5) O1S 0.051(3) 0.042(3) 0.034(3) 0.000(2) 0.008(2) 0.004(2) O2S 0.043(3) 0.042(3) 0.050(3) -0.008(2) 0.006(2) -0.009(2) O1W 0.026(2) 0.031(2) 0.043(3) 0.000(2) 0.005(2) 0.0005(19) O2W 0.058(4) 0.057(3) 0.079(4) 0.012(3) 0.011(3) 0.011(3) O3W 0.046(3) 0.037(3) 0.044(3) -0.003(2) 0.011(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 N7 2.298(5) . ? Cd1 N8 2.316(6) 1_455 ? Cd1 N9 2.328(5) 2_655 ? Cd1 O2S 2.332(5) . ? Cd1 O1W 2.335(4) . ? Cd1 O1S 2.339(5) . ? Co1 N5 1.864(5) . ? Co1 N6 1.866(5) . ? Co1 N2 1.935(6) . ? Co1 N1 1.940(5) . ? Co1 N4 1.951(5) . ? Co1 N3 1.959(5) . ? O1 C6 1.249(8) . ? O2 C12 1.245(9) . ? O3 C23 1.246(7) . ? O4 C29 1.230(7) . ? O5 N13 1.227(7) . ? O6 N13 1.278(8) . ? O7 N13 1.245(8) . ? N1 C6 1.348(8) . ? N1 C7 1.427(8) . ? N2 C12 1.339(9) . ? N2 C13 1.436(8) . ? N3 C23 1.325(8) . ? N3 C24 1.413(7) . ? N4 C29 1.334(8) . ? N4 C30 1.426(8) . ? N5 C4 1.319(9) . ? N5 C3 1.365(8) . ? N6 C20 1.322(8) . ? N6 C21 1.328(8) . ? N7 C10 1.329(8) . ? N7 C11 1.338(8) . ? N8 C16 1.335(8) . ? N8 C17 1.340(8) . ? N8 Cd1 2.316(6) 1_655 ? N9 C28 1.331(7) . ? N9 C27 1.334(8) . ? N9 Cd1 2.328(5) 2_645 ? N10 C34 1.325(8) . ? N10 C33 1.347(9) . ? N11 C35 1.319(9) . ? N11 C36 1.459(10) . ? N11 C37 1.465(10) . ? N12 C38 1.332(9) . ? N12 C40 1.470(10) . ? N12 C39 1.490(11) . ? C1 C5 1.368(10) . ? C1 C2 1.404(11) . ? C1 H1 0.9500 . ? C2 C3 1.364(9) . ? C2 H2 0.9500 . ? C3 C6 1.480(10) . ? C4 C5 1.368(9) . ? C4 C12 1.507(10) . ? C5 H5 0.9500 . ? C7 C8 1.379(9) . ? C7 C11 1.393(9) . ? C8 C9 1.388(10) . ? C8 H8 0.9500 . ? C9 C10 1.382(10) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C13 C14 1.364(8) . ? C13 C17 1.383(9) . ? C14 C15 1.385(9) . ? C14 H14 0.9500 . ? C15 C16 1.381(9) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C22 1.385(9) . ? C18 C19 1.386(9) . ? C18 H18 0.9500 . ? C19 C20 1.395(9) . ? C19 H19 0.9500 . ? C20 C23 1.508(9) . ? C21 C22 1.398(9) . ? C21 C29 1.501(9) . ? C22 H22 0.9500 . ? C24 C28 1.390(8) . ? C24 C25 1.399(9) . ? C25 C26 1.381(9) . ? C25 H25 0.9500 . ? C26 C27 1.384(9) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C30 C31 1.388(10) . ? C30 C34 1.402(9) . ? C31 C32 1.380(10) . ? C31 H31 0.9500 . ? C32 C33 1.359(10) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 O1S 1.226(9) . ? C35 H35 0.9500 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 O2S 1.246(8) . ? C38 H38 0.9500 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? O1W H1W1 0.96(2) . ? O1W H2W1 0.95(2) . ? O4WA O4WB 0.87(3) . ? O6WA O6WB 1.280(18) . ? 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 N7 Cd1 N8 172.05(18) . 1_455 ? N7 Cd1 N9 97.20(19) . 2_655 ? N8 Cd1 N9 88.78(18) 1_455 2_655 ? N7 Cd1 O2S 97.31(18) . . ? N8 Cd1 O2S 88.47(18) 1_455 . ? N9 Cd1 O2S 84.30(17) 2_655 . ? N7 Cd1 O1W 85.95(17) . . ? N8 Cd1 O1W 87.71(17) 1_455 . ? N9 Cd1 O1W 101.79(16) 2_655 . ? O2S Cd1 O1W 172.73(16) . . ? N7 Cd1 O1S 90.01(19) . . ? N8 Cd1 O1S 85.08(18) 1_455 . ? N9 Cd1 O1S 167.47(17) 2_655 . ? O2S Cd1 O1S 84.63(17) . . ? O1W Cd1 O1S 88.89(16) . . ? N5 Co1 N6 179.5(3) . . ? N5 Co1 N2 81.0(2) . . ? N6 Co1 N2 99.3(2) . . ? N5 Co1 N1 82.0(2) . . ? N6 Co1 N1 97.6(2) . . ? N2 Co1 N1 163.0(2) . . ? N5 Co1 N4 98.0(2) . . ? N6 Co1 N4 81.6(2) . . ? N2 Co1 N4 91.5(2) . . ? N1 Co1 N4 91.1(2) . . ? N5 Co1 N3 98.8(2) . . ? N6 Co1 N3 81.6(2) . . ? N2 Co1 N3 90.4(2) . . ? N1 Co1 N3 91.9(2) . . ? N4 Co1 N3 163.2(2) . . ? C6 N1 C7 121.5(6) . . ? C6 N1 Co1 116.0(5) . . ? C7 N1 Co1 120.9(4) . . ? C12 N2 C13 119.6(6) . . ? C12 N2 Co1 116.7(5) . . ? C13 N2 Co1 121.3(4) . . ? C23 N3 C24 118.7(5) . . ? C23 N3 Co1 115.7(4) . . ? C24 N3 Co1 124.3(4) . . ? C29 N4 C30 121.0(5) . . ? C29 N4 Co1 116.8(4) . . ? C30 N4 Co1 121.9(4) . . ? C4 N5 C3 122.7(6) . . ? C4 N5 Co1 119.6(5) . . ? C3 N5 Co1 117.5(5) . . ? C20 N6 C21 123.8(5) . . ? C20 N6 Co1 118.5(4) . . ? C21 N6 Co1 117.7(4) . . ? C10 N7 C11 117.9(6) . . ? C10 N7 Cd1 123.4(5) . . ? C11 N7 Cd1 118.0(4) . . ? C16 N8 C17 117.5(6) . . ? C16 N8 Cd1 123.7(4) . 1_655 ? C17 N8 Cd1 118.9(4) . 1_655 ? C28 N9 C27 119.4(6) . . ? C28 N9 Cd1 117.9(4) . 2_645 ? C27 N9 Cd1 122.4(4) . 2_645 ? C34 N10 C33 117.1(7) . . ? C35 N11 C36 121.5(7) . . ? C35 N11 C37 120.5(6) . . ? C36 N11 C37 117.9(6) . . ? C38 N12 C40 120.3(7) . . ? C38 N12 C39 121.1(7) . . ? C40 N12 C39 118.5(7) . . ? O5 N13 O7 120.4(7) . . ? O5 N13 O6 120.0(7) . . ? O7 N13 O6 119.7(6) . . ? C5 C1 C2 120.4(6) . . ? C5 C1 H1 119.8 . . ? C2 C1 H1 119.8 . . ? C3 C2 C1 118.0(7) . . ? C3 C2 H2 121.0 . . ? C1 C2 H2 121.0 . . ? C2 C3 N5 119.6(7) . . ? C2 C3 C6 128.0(7) . . ? N5 C3 C6 112.5(6) . . ? N5 C4 C5 119.9(7) . . ? N5 C4 C12 111.6(6) . . ? C5 C4 C12 128.6(7) . . ? C4 C5 C1 119.4(7) . . ? C4 C5 H5 120.3 . . ? C1 C5 H5 120.3 . . ? O1 C6 N1 127.2(7) . . ? O1 C6 C3 121.2(6) . . ? N1 C6 C3 111.6(6) . . ? C8 C7 C11 117.6(6) . . ? C8 C7 N1 122.4(6) . . ? C11 C7 N1 119.8(6) . . ? C7 C8 C9 119.5(7) . . ? C7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? C10 C9 C8 118.5(7) . . ? C10 C9 H9 120.8 . . ? C8 C9 H9 120.8 . . ? N7 C10 C9 123.1(7) . . ? N7 C10 H10 118.5 . . ? C9 C10 H10 118.5 . . ? N7 C11 C7 123.4(6) . . ? N7 C11 H11 118.3 . . ? C7 C11 H11 118.3 . . ? O2 C12 N2 128.2(7) . . ? O2 C12 C4 121.2(6) . . ? N2 C12 C4 110.5(6) . . ? C14 C13 C17 117.7(6) . . ? C14 C13 N2 122.6(6) . . ? C17 C13 N2 119.5(5) . . ? C13 C14 C15 120.2(6) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C16 C15 C14 118.1(6) . . ? C16 C15 H15 121.0 . . ? C14 C15 H15 121.0 . . ? N8 C16 C15 122.9(6) . . ? N8 C16 H16 118.5 . . ? C15 C16 H16 118.5 . . ? N8 C17 C13 123.6(6) . . ? N8 C17 H17 118.2 . . ? C13 C17 H17 118.2 . . ? C22 C18 C19 120.3(6) . . ? C22 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C18 C19 C20 118.4(7) . . ? C18 C19 H19 120.8 . . ? C20 C19 H19 120.8 . . ? N6 C20 C19 119.6(6) . . ? N6 C20 C23 112.5(5) . . ? C19 C20 C23 127.7(6) . . ? N6 C21 C22 119.2(6) . . ? N6 C21 C29 113.9(5) . . ? C22 C21 C29 126.9(6) . . ? C18 C22 C21 118.6(6) . . ? C18 C22 H22 120.7 . . ? C21 C22 H22 120.7 . . ? O3 C23 N3 128.0(6) . . ? O3 C23 C20 120.4(6) . . ? N3 C23 C20 111.5(5) . . ? C28 C24 C25 117.5(6) . . ? C28 C24 N3 119.7(6) . . ? C25 C24 N3 122.8(6) . . ? C26 C25 C24 119.2(6) . . ? C26 C25 H25 120.4 . . ? C24 C25 H25 120.4 . . ? C25 C26 C27 119.2(6) . . ? C25 C26 H26 120.4 . . ? C27 C26 H26 120.4 . . ? N9 C27 C26 121.7(6) . . ? N9 C27 H27 119.1 . . ? C26 C27 H27 119.1 . . ? N9 C28 C24 122.9(6) . . ? N9 C28 H28 118.6 . . ? C24 C28 H28 118.6 . . ? O4 C29 N4 127.4(6) . . ? O4 C29 C21 122.6(6) . . ? N4 C29 C21 110.0(5) . . ? C31 C30 C34 118.1(6) . . ? C31 C30 N4 122.1(6) . . ? C34 C30 N4 119.7(6) . . ? C32 C31 C30 117.4(7) . . ? C32 C31 H31 121.3 . . ? C30 C31 H31 121.3 . . ? C33 C32 C31 121.0(7) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? N10 C33 C32 122.6(7) . . ? N10 C33 H33 118.7 . . ? C32 C33 H33 118.7 . . ? N10 C34 C30 123.8(7) . . ? N10 C34 H34 118.1 . . ? C30 C34 H34 118.1 . . ? O1S C35 N11 125.8(7) . . ? O1S C35 H35 117.1 . . ? N11 C35 H35 117.1 . . ? N11 C36 H36A 109.5 . . ? N11 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? N11 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N11 C37 H37A 109.5 . . ? N11 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N11 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O2S C38 N12 124.1(7) . . ? O2S C38 H38 118.0 . . ? N12 C38 H38 118.0 . . ? N12 C39 H39A 109.5 . . ? N12 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? N12 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N12 C40 H40A 109.5 . . ? N12 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? N12 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C35 O1S Cd1 129.5(5) . . ? C38 O2S Cd1 126.8(5) . . ? Cd1 O1W H1W1 118(5) . . ? Cd1 O1W H2W1 120(5) . . ? H1W1 O1W H2W1 107(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 N5 Co1 N1 C6 6.4(5) . . . . ? N6 Co1 N1 C6 -173.2(5) . . . . ? N2 Co1 N1 C6 7.3(11) . . . . ? N4 Co1 N1 C6 -91.5(5) . . . . ? N3 Co1 N1 C6 105.0(5) . . . . ? N5 Co1 N1 C7 172.4(5) . . . . ? N6 Co1 N1 C7 -7.2(5) . . . . ? N2 Co1 N1 C7 173.3(7) . . . . ? N4 Co1 N1 C7 74.5(5) . . . . ? N3 Co1 N1 C7 -89.0(5) . . . . ? N5 Co1 N2 C12 4.2(5) . . . . ? N6 Co1 N2 C12 -176.2(5) . . . . ? N1 Co1 N2 C12 3.3(11) . . . . ? N4 Co1 N2 C12 102.0(5) . . . . ? N3 Co1 N2 C12 -94.7(5) . . . . ? N5 Co1 N2 C13 166.9(5) . . . . ? N6 Co1 N2 C13 -13.5(5) . . . . ? N1 Co1 N2 C13 166.0(7) . . . . ? N4 Co1 N2 C13 -95.3(5) . . . . ? N3 Co1 N2 C13 68.0(5) . . . . ? N5 Co1 N3 C23 176.5(5) . . . . ? N6 Co1 N3 C23 -3.1(4) . . . . ? N2 Co1 N3 C23 -102.5(5) . . . . ? N1 Co1 N3 C23 94.3(5) . . . . ? N4 Co1 N3 C23 -5.8(10) . . . . ? N5 Co1 N3 C24 9.9(5) . . . . ? N6 Co1 N3 C24 -169.7(5) . . . . ? N2 Co1 N3 C24 90.9(5) . . . . ? N1 Co1 N3 C24 -72.3(5) . . . . ? N4 Co1 N3 C24 -172.5(7) . . . . ? N5 Co1 N4 C29 178.7(5) . . . . ? N6 Co1 N4 C29 -1.7(5) . . . . ? N2 Co1 N4 C29 97.5(5) . . . . ? N1 Co1 N4 C29 -99.2(5) . . . . ? N3 Co1 N4 C29 1.1(11) . . . . ? N5 Co1 N4 C30 4.6(5) . . . . ? N6 Co1 N4 C30 -175.7(5) . . . . ? N2 Co1 N4 C30 -76.5(5) . . . . ? N1 Co1 N4 C30 86.7(5) . . . . ? N3 Co1 N4 C30 -173.0(7) . . . . ? N2 Co1 N5 C4 0.9(5) . . . . ? N1 Co1 N5 C4 -179.3(5) . . . . ? N4 Co1 N5 C4 -89.3(5) . . . . ? N3 Co1 N5 C4 90.0(5) . . . . ? N2 Co1 N5 C3 174.8(5) . . . . ? N1 Co1 N5 C3 -5.4(5) . . . . ? N4 Co1 N5 C3 84.5(5) . . . . ? N3 Co1 N5 C3 -96.2(5) . . . . ? N2 Co1 N6 C20 89.5(5) . . . . ? N1 Co1 N6 C20 -90.3(5) . . . . ? N4 Co1 N6 C20 179.7(5) . . . . ? N3 Co1 N6 C20 0.5(5) . . . . ? N2 Co1 N6 C21 -90.4(5) . . . . ? N1 Co1 N6 C21 89.7(5) . . . . ? N4 Co1 N6 C21 -0.3(5) . . . . ? N3 Co1 N6 C21 -179.5(5) . . . . ? N9 Cd1 N7 C10 -2.2(5) 2_655 . . . ? O2S Cd1 N7 C10 -87.4(5) . . . . ? O1W Cd1 N7 C10 99.2(5) . . . . ? O1S Cd1 N7 C10 -172.0(5) . . . . ? N9 Cd1 N7 C11 -172.7(5) 2_655 . . . ? O2S Cd1 N7 C11 102.1(5) . . . . ? O1W Cd1 N7 C11 -71.3(5) . . . . ? O1S Cd1 N7 C11 17.6(5) . . . . ? C5 C1 C2 C3 1.1(11) . . . . ? C1 C2 C3 N5 0.6(10) . . . . ? C1 C2 C3 C6 -179.1(7) . . . . ? C4 N5 C3 C2 -2.4(10) . . . . ? Co1 N5 C3 C2 -176.0(5) . . . . ? C4 N5 C3 C6 177.3(6) . . . . ? Co1 N5 C3 C6 3.7(7) . . . . ? C3 N5 C4 C5 2.4(10) . . . . ? Co1 N5 C4 C5 175.9(5) . . . . ? C3 N5 C4 C12 -178.6(6) . . . . ? Co1 N5 C4 C12 -5.1(8) . . . . ? N5 C4 C5 C1 -0.5(11) . . . . ? C12 C4 C5 C1 -179.4(7) . . . . ? C2 C1 C5 C4 -1.2(12) . . . . ? C7 N1 C6 O1 5.3(10) . . . . ? Co1 N1 C6 O1 171.3(6) . . . . ? C7 N1 C6 C3 -171.9(6) . . . . ? Co1 N1 C6 C3 -6.0(7) . . . . ? C2 C3 C6 O1 3.9(11) . . . . ? N5 C3 C6 O1 -175.8(6) . . . . ? C2 C3 C6 N1 -178.7(7) . . . . ? N5 C3 C6 N1 1.6(8) . . . . ? C6 N1 C7 C8 -110.4(7) . . . . ? Co1 N1 C7 C8 84.3(7) . . . . ? C6 N1 C7 C11 75.4(8) . . . . ? Co1 N1 C7 C11 -89.8(7) . . . . ? C11 C7 C8 C9 1.3(10) . . . . ? N1 C7 C8 C9 -173.0(6) . . . . ? C7 C8 C9 C10 0.6(11) . . . . ? C11 N7 C10 C9 0.8(11) . . . . ? Cd1 N7 C10 C9 -169.7(6) . . . . ? C8 C9 C10 N7 -1.8(12) . . . . ? C10 N7 C11 C7 1.3(10) . . . . ? Cd1 N7 C11 C7 172.4(5) . . . . ? C8 C7 C11 N7 -2.4(10) . . . . ? N1 C7 C11 N7 172.0(6) . . . . ? C13 N2 C12 O2 7.1(11) . . . . ? Co1 N2 C12 O2 170.1(6) . . . . ? C13 N2 C12 C4 -170.6(5) . . . . ? Co1 N2 C12 C4 -7.6(7) . . . . ? N5 C4 C12 O2 -169.9(7) . . . . ? C5 C4 C12 O2 9.0(12) . . . . ? N5 C4 C12 N2 7.9(8) . . . . ? C5 C4 C12 N2 -173.1(7) . . . . ? C12 N2 C13 C14 -123.1(7) . . . . ? Co1 N2 C13 C14 74.7(7) . . . . ? C12 N2 C13 C17 62.2(8) . . . . ? Co1 N2 C13 C17 -100.0(6) . . . . ? C17 C13 C14 C15 1.8(9) . . . . ? N2 C13 C14 C15 -173.0(6) . . . . ? C13 C14 C15 C16 -2.0(10) . . . . ? C17 N8 C16 C15 0.2(9) . . . . ? Cd1 N8 C16 C15 -179.8(5) 1_655 . . . ? C14 C15 C16 N8 1.0(10) . . . . ? C16 N8 C17 C13 -0.4(9) . . . . ? Cd1 N8 C17 C13 179.6(5) 1_655 . . . ? C14 C13 C17 N8 -0.6(9) . . . . ? N2 C13 C17 N8 174.4(5) . . . . ? C22 C18 C19 C20 0.5(10) . . . . ? C21 N6 C20 C19 -2.2(10) . . . . ? Co1 N6 C20 C19 177.9(5) . . . . ? C21 N6 C20 C23 -178.2(5) . . . . ? Co1 N6 C20 C23 1.8(7) . . . . ? C18 C19 C20 N6 1.9(10) . . . . ? C18 C19 C20 C23 177.3(6) . . . . ? C20 N6 C21 C22 -0.1(9) . . . . ? Co1 N6 C21 C22 179.9(5) . . . . ? C20 N6 C21 C29 -178.1(6) . . . . ? Co1 N6 C21 C29 1.9(7) . . . . ? C19 C18 C22 C21 -2.7(10) . . . . ? N6 C21 C22 C18 2.5(9) . . . . ? C29 C21 C22 C18 -179.8(6) . . . . ? C24 N3 C23 O3 -6.9(10) . . . . ? Co1 N3 C23 O3 -174.3(5) . . . . ? C24 N3 C23 C20 172.1(5) . . . . ? Co1 N3 C23 C20 4.7(7) . . . . ? N6 C20 C23 O3 174.8(6) . . . . ? C19 C20 C23 O3 -0.8(10) . . . . ? N6 C20 C23 N3 -4.2(8) . . . . ? C19 C20 C23 N3 -179.8(7) . . . . ? C23 N3 C24 C28 -61.2(8) . . . . ? Co1 N3 C24 C28 105.0(6) . . . . ? C23 N3 C24 C25 116.4(7) . . . . ? Co1 N3 C24 C25 -77.3(7) . . . . ? C28 C24 C25 C26 0.2(9) . . . . ? N3 C24 C25 C26 -177.5(6) . . . . ? C24 C25 C26 C27 0.7(10) . . . . ? C28 N9 C27 C26 1.0(10) . . . . ? Cd1 N9 C27 C26 174.9(5) 2_645 . . . ? C25 C26 C27 N9 -1.3(10) . . . . ? C27 N9 C28 C24 -0.1(9) . . . . ? Cd1 N9 C28 C24 -174.2(5) 2_645 . . . ? C25 C24 C28 N9 -0.5(9) . . . . ? N3 C24 C28 N9 177.3(5) . . . . ? C30 N4 C29 O4 0.2(10) . . . . ? Co1 N4 C29 O4 -173.9(5) . . . . ? C30 N4 C29 C21 177.1(6) . . . . ? Co1 N4 C29 C21 2.9(7) . . . . ? N6 C21 C29 O4 174.0(6) . . . . ? C22 C21 C29 O4 -3.8(10) . . . . ? N6 C21 C29 N4 -3.1(8) . . . . ? C22 C21 C29 N4 179.2(6) . . . . ? C29 N4 C30 C31 -82.6(8) . . . . ? Co1 N4 C30 C31 91.2(7) . . . . ? C29 N4 C30 C34 102.4(7) . . . . ? Co1 N4 C30 C34 -83.8(7) . . . . ? C34 C30 C31 C32 -0.5(9) . . . . ? N4 C30 C31 C32 -175.6(6) . . . . ? C30 C31 C32 C33 2.1(10) . . . . ? C34 N10 C33 C32 2.4(10) . . . . ? C31 C32 C33 N10 -3.1(10) . . . . ? C33 N10 C34 C30 -0.8(10) . . . . ? C31 C30 C34 N10 -0.1(10) . . . . ? N4 C30 C34 N10 175.1(6) . . . . ? C36 N11 C35 O1S -177.6(8) . . . . ? C37 N11 C35 O1S 1.4(11) . . . . ? C40 N12 C38 O2S 178.2(8) . . . . ? C39 N12 C38 O2S 2.1(13) . . . . ? N11 C35 O1S Cd1 -151.0(6) . . . . ? N7 Cd1 O1S C35 -139.0(6) . . . . ? N8 Cd1 O1S C35 34.8(6) 1_455 . . . ? N9 Cd1 O1S C35 95.7(10) 2_655 . . . ? O2S Cd1 O1S C35 123.7(6) . . . . ? O1W Cd1 O1S C35 -53.0(6) . . . . ? N12 C38 O2S Cd1 -162.3(6) . . . . ? N7 Cd1 O2S C38 -74.7(6) . . . . ? N8 Cd1 O2S C38 99.8(6) 1_455 . . . ? N9 Cd1 O2S C38 -171.3(6) 2_655 . . . ? O1S Cd1 O2S C38 14.6(6) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 28.41 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.197 _refine_diff_density_min -1.366 _refine_diff_density_rms 0.196 # Attachment '- 3b.cif' data_3b _database_code_depnum_ccdc_archive 'CCDC 817956' #TrackingRef '- 3b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H28 Cd Co N10 O7, N O3, 4(H2 O)' _chemical_formula_sum 'C34 H36 Cd Co N11 O14' _chemical_formula_weight 994.08 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' Cd Cd -0.8075 1.2024 '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/n _symmetry_space_group_name_HALL '-P 2yn' 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 15.814(5) _cell_length_b 15.372(5) _cell_length_c 16.410(5) _cell_angle_alpha 90 _cell_angle_beta 94.747(5) _cell_angle_gamma 90 _cell_volume 3975(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 3726 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 25.5 _exptl_crystal_description Block _exptl_crystal_colour Green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.661 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2016 _exptl_absorpt_coefficient_mu 1.034 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.883 _exptl_absorpt_correction_T_max 0.902 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7683 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7401 _reflns_number_gt 5115 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.6974P] 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 SHELXL _refine_ls_extinction_coef 0.00037(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7401 _refine_ls_number_parameters 551 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0915 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.1566 _refine_ls_wR_factor_gt 0.1190 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.090 _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 Co Co 0.50689(5) 0.16070(5) 0.73718(5) 0.0215(2) Uani 1 1 d . . . Cd Cd 0.98602(3) 0.18920(3) 0.69633(3) 0.02778(15) Uani 1 1 d . . . N1 N 0.4051(3) 0.0874(3) 0.7446(3) 0.0254(11) Uani 1 1 d . . . N2 N 0.5846(3) 0.2592(3) 0.7393(3) 0.0253(11) Uani 1 1 d . . . N3 N 0.5465(3) 0.1293(3) 0.8499(3) 0.0269(11) Uani 1 1 d . . . N4 N 0.4905(3) 0.1639(3) 0.6178(3) 0.0286(12) Uani 1 1 d . . . N5 N 0.4304(3) 0.2487(3) 0.7567(3) 0.0250(11) Uani 1 1 d . . . N6 N 0.5867(3) 0.0772(3) 0.7143(3) 0.0244(11) Uani 1 1 d . . . N7 N 0.4419(3) -0.1819(3) 0.7660(3) 0.0321(12) Uani 1 1 d . . . N8 N 0.8452(3) 0.2262(4) 0.7160(3) 0.0329(13) Uani 1 1 d . . . N9 N 0.4682(3) 0.2520(3) 1.0622(3) 0.0304(12) Uani 1 1 d . . . N10 N 0.2949(12) 0.3114(11) 0.5046(8) 0.148(8) Uani 1 1 d . . . N11 N 0.3260(6) 0.4821(6) 0.9708(5) 0.071(2) Uani 1 1 d . . . O1 O 0.2641(3) 0.0985(3) 0.7713(3) 0.0368(11) Uani 1 1 d . . . O2 O 0.5899(3) 0.4076(3) 0.7602(3) 0.0452(13) Uani 1 1 d . . . O3 O 0.6281(3) 0.0265(3) 0.9230(3) 0.0407(12) Uani 1 1 d . . . O4 O 0.5459(3) 0.1098(4) 0.5024(3) 0.0487(13) Uani 1 1 d . . . O5 O 0.3283(5) 0.4146(5) 1.0101(5) 0.091(2) Uani 1 1 d . . . O6 O 0.3768(8) 0.5334(8) 0.9888(9) 0.218(8) Uani 1 1 d . . . O7 O 0.2690(6) 0.4956(5) 0.9179(5) 0.107(3) Uani 1 1 d . . . C1 C 0.3156(4) 0.3768(5) 0.7749(5) 0.0445(19) Uani 1 1 d . . . H1 H 0.2762 0.4207 0.7808 0.053 Uiso 1 1 calc R . . C2 C 0.2895(4) 0.2911(4) 0.7728(4) 0.0379(16) Uani 1 1 d . . . H2 H 0.2330 0.2770 0.7779 0.045 Uiso 1 1 calc R . . C3 C 0.3488(4) 0.2265(4) 0.7629(4) 0.0290(14) Uani 1 1 d . . . C4 C 0.4568(4) 0.3301(4) 0.7592(4) 0.0268(14) Uani 1 1 d . . . C5 C 0.4001(4) 0.3981(4) 0.7683(4) 0.0402(17) Uani 1 1 d . . . H5 H 0.4182 0.4557 0.7700 0.048 Uiso 1 1 calc R . . C6 C 0.5513(4) 0.3373(4) 0.7518(4) 0.0283(14) Uani 1 1 d . . . C7 C 0.6733(4) 0.2517(4) 0.7317(4) 0.0264(13) Uani 1 1 d . . . C8 C 0.7294(4) 0.2357(5) 0.7988(4) 0.0355(16) Uani 1 1 d . . . H8 H 0.7099 0.2328 0.8507 0.043 Uiso 1 1 calc R . . C9 C 0.8146(4) 0.2241(5) 0.7891(4) 0.0406(17) Uani 1 1 d . . . H9 H 0.8518 0.2145 0.8351 0.049 Uiso 1 1 calc R . . C10 C 0.7908(4) 0.2410(5) 0.6514(4) 0.0376(16) Uani 1 1 d . . . H10 H 0.8117 0.2418 0.6001 0.045 Uiso 1 1 calc R . . C11 C 0.7044(4) 0.2554(4) 0.6558(4) 0.0335(15) Uani 1 1 d . . . H11 H 0.6689 0.2671 0.6090 0.040 Uiso 1 1 calc R . . C12 C 0.3345(4) 0.1306(4) 0.7602(4) 0.0293(14) Uani 1 1 d . . . C13 C 0.4085(4) -0.0041(4) 0.7491(4) 0.0257(13) Uani 1 1 d . . . C14 C 0.4414(4) -0.0526(4) 0.6867(4) 0.0304(14) Uani 1 1 d . . . H14 H 0.4522 -0.0263 0.6376 0.036 Uiso 1 1 calc R . . C15 C 0.4578(4) -0.1399(4) 0.6990(4) 0.0321(15) Uani 1 1 d . . . H15 H 0.4812 -0.1709 0.6577 0.039 Uiso 1 1 calc R . . C16 C 0.4028(4) -0.1369(4) 0.8222(4) 0.0332(15) Uani 1 1 d . . . H16 H 0.3865 -0.1671 0.8675 0.040 Uiso 1 1 calc R . . C17 C 0.3855(4) -0.0497(4) 0.8175(4) 0.0299(14) Uani 1 1 d . . . H17 H 0.3591 -0.0215 0.8587 0.036 Uiso 1 1 calc R . . C18 C 0.7093(5) -0.0369(5) 0.6814(5) 0.0477(19) Uani 1 1 d . . . H18 H 0.7519 -0.0757 0.6700 0.057 Uiso 1 1 calc R . . C19 C 0.6920(4) -0.0236(4) 0.7610(5) 0.0405(17) Uani 1 1 d . . . H19 H 0.7221 -0.0532 0.8035 0.049 Uiso 1 1 calc R . . C20 C 0.6290(4) 0.0345(4) 0.7768(4) 0.0275(13) Uani 1 1 d . . . C21 C 0.6015(4) 0.0639(4) 0.6359(4) 0.0313(14) Uani 1 1 d . . . C22 C 0.6641(5) 0.0066(5) 0.6177(5) 0.0457(19) Uani 1 1 d . . . H22 H 0.6759 -0.0027 0.5638 0.055 Uiso 1 1 calc R . . C23 C 0.6002(4) 0.0623(4) 0.8583(4) 0.0300(14) Uani 1 1 d . . . C24 C 0.5183(4) 0.1693(4) 0.9213(4) 0.0282(14) Uani 1 1 d . . . C25 C 0.5368(4) 0.2561(4) 0.9379(4) 0.0316(15) Uani 1 1 d . . . H25 H 0.5676 0.2883 0.9025 0.038 Uiso 1 1 calc R . . C26 C 0.5093(4) 0.2946(4) 1.0070(4) 0.0322(15) Uani 1 1 d . . . H26 H 0.5202 0.3535 1.0154 0.039 Uiso 1 1 calc R . . C27 C 0.4489(4) 0.1681(4) 1.0454(4) 0.0351(16) Uani 1 1 d . . . H27 H 0.4191 0.1373 1.0825 0.042 Uiso 1 1 calc R . . C28 C 0.4709(4) 0.1256(4) 0.9764(4) 0.0317(15) Uani 1 1 d . . . H28 H 0.4544 0.0682 0.9667 0.038 Uiso 1 1 calc R . . C29 C 0.5430(4) 0.1155(4) 0.5774(4) 0.0333(15) Uani 1 1 d . . . C30 C 0.4241(4) 0.2110(5) 0.5754(4) 0.0359(16) Uani 1 1 d . . . C31 C 0.4313(7) 0.2972(6) 0.5554(5) 0.070(3) Uani 1 1 d . . . H31 H 0.4838 0.3232 0.5681 0.084 Uiso 1 1 calc R . . C32 C 0.3720(13) 0.3459(13) 0.5205(10) 0.149(8) Uani 1 1 d . . . H32 H 0.3829 0.4034 0.5069 0.179 Uiso 1 1 calc R . . C34 C 0.3474(5) 0.1711(7) 0.5570(5) 0.066(3) Uani 1 1 d . . . H34 H 0.3389 0.1124 0.5676 0.080 Uiso 1 1 calc R . . C33 C 0.2803(7) 0.2264(14) 0.5197(7) 0.132(7) Uani 1 1 d . . . H33 H 0.2267 0.2031 0.5061 0.159 Uiso 1 1 calc R . . O1W O 1.1197(3) 0.1364(4) 0.6684(3) 0.0535(14) Uani 1 1 d . . . H2W1 H 1.1403 0.0809 0.6313 0.050 Uiso 1 1 d . . . H1W1 H 1.1790 0.1323 0.7092 0.050 Uiso 1 1 d . . . O2W O 0.9415(4) 0.0567(3) 0.6504(3) 0.0588(16) Uani 1 1 d . . . H2W2 H 0.9416 0.0103 0.6967 0.050 Uiso 1 1 d . . . H1W2 H 0.9202 0.0453 0.6106 0.050 Uiso 1 1 d . . . O3W O 1.0053(3) 0.1437(4) 0.8284(3) 0.0550(15) Uani 1 1 d . . . H1W3 H 1.0431 0.1354 0.8480 0.024 Uiso 1 1 d . . . H2W3 H 0.9654 0.1131 0.8512 0.050 Uiso 1 1 d . . . O4W O 0.9159(7) 0.0099(6) 0.8757(5) 0.134(4) Uani 1 1 d . . . H1W4 H 0.9551 0.0121 0.9284 0.050 Uiso 1 1 d . . . H2W4 H 0.9076 -0.0332 0.8251 0.050 Uiso 1 1 d . . . O5W O 0.7899(4) 0.9522(4) 0.9578(4) 0.0712(18) Uani 1 1 d . . . H1W5 H 0.7842 0.9396 1.0204 0.050 Uiso 1 1 d . . . H2W5 H 0.7376 0.9745 0.9672 0.050 Uiso 1 1 d . . . O6W O 0.1674(3) 0.1435(4) 0.8999(3) 0.0539(14) Uani 1 1 d . . . H1W6 H 0.2009 0.1302 0.8544 0.050 Uiso 1 1 d . . . H2W6 H 0.1786 0.1944 0.9391 0.050 Uiso 1 1 d . . . O7W O 0.6903(4) 0.1945(4) 0.4541(4) 0.0733(18) Uani 1 1 d . . . H1W7 H 0.6959 0.1629 0.4125 0.050 Uiso 1 1 d . . . H2W7 H 0.6518 0.1726 0.4715 0.063 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co 0.0178(4) 0.0229(4) 0.0242(4) -0.0020(3) 0.0037(3) 0.0028(3) Cd 0.0233(2) 0.0287(3) 0.0318(3) 0.0038(2) 0.00474(17) 0.0002(2) N1 0.022(3) 0.027(3) 0.028(3) -0.001(2) 0.004(2) -0.002(2) N2 0.017(2) 0.028(3) 0.032(3) 0.001(2) 0.007(2) 0.000(2) N3 0.026(3) 0.032(3) 0.022(3) -0.002(2) 0.000(2) 0.004(2) N4 0.030(3) 0.031(3) 0.025(3) -0.001(2) 0.002(2) 0.001(2) N5 0.018(3) 0.030(3) 0.028(3) 0.000(2) 0.002(2) 0.004(2) N6 0.019(2) 0.027(3) 0.028(3) 0.000(2) 0.003(2) 0.002(2) N7 0.033(3) 0.026(3) 0.037(3) 0.000(2) 0.006(2) -0.003(2) N8 0.026(3) 0.037(3) 0.037(3) 0.005(2) 0.010(2) 0.001(2) N9 0.030(3) 0.034(3) 0.028(3) -0.004(2) 0.007(2) -0.003(2) N10 0.202(16) 0.176(15) 0.068(7) 0.054(9) 0.014(9) 0.139(14) N11 0.067(5) 0.084(6) 0.063(5) 0.008(5) 0.010(4) -0.015(5) O1 0.017(2) 0.039(3) 0.055(3) 0.001(2) 0.006(2) -0.0006(19) O2 0.037(3) 0.024(2) 0.076(4) -0.006(2) 0.013(3) -0.005(2) O3 0.040(3) 0.047(3) 0.035(3) 0.009(2) 0.001(2) 0.012(2) O4 0.060(3) 0.065(3) 0.023(3) -0.003(2) 0.012(2) 0.006(3) O5 0.087(5) 0.085(5) 0.099(5) 0.046(5) -0.010(4) -0.012(4) O6 0.194(12) 0.198(13) 0.248(15) 0.095(11) -0.077(11) -0.148(11) O7 0.144(8) 0.105(6) 0.069(5) 0.016(4) -0.013(5) 0.035(6) C1 0.028(4) 0.036(4) 0.069(5) -0.010(4) 0.003(4) 0.013(3) C2 0.022(3) 0.039(4) 0.052(4) -0.005(3) 0.002(3) 0.008(3) C3 0.025(3) 0.036(4) 0.026(3) -0.001(3) 0.001(3) 0.000(3) C4 0.026(3) 0.027(4) 0.027(3) -0.001(3) -0.001(3) 0.003(3) C5 0.033(4) 0.025(4) 0.061(5) -0.006(3) 0.000(3) 0.011(3) C6 0.026(3) 0.023(3) 0.036(4) -0.001(3) 0.001(3) 0.002(3) C7 0.026(3) 0.018(3) 0.035(4) 0.001(3) 0.003(3) 0.000(2) C8 0.027(3) 0.054(4) 0.026(3) -0.003(3) 0.007(3) -0.001(3) C9 0.024(3) 0.060(5) 0.037(4) 0.002(3) -0.001(3) 0.001(3) C10 0.026(3) 0.053(5) 0.035(4) 0.002(3) 0.008(3) -0.004(3) C11 0.025(3) 0.046(4) 0.030(3) 0.004(3) 0.006(3) 0.003(3) C12 0.022(3) 0.035(4) 0.031(3) 0.000(3) 0.007(3) 0.007(3) C13 0.017(3) 0.029(3) 0.031(3) -0.004(3) -0.003(2) -0.002(2) C14 0.033(3) 0.030(3) 0.029(3) -0.001(3) 0.004(3) -0.004(3) C15 0.031(3) 0.033(4) 0.032(4) -0.010(3) 0.007(3) 0.000(3) C16 0.031(4) 0.034(4) 0.035(4) 0.001(3) 0.006(3) -0.004(3) C17 0.029(3) 0.030(3) 0.031(3) 0.001(3) 0.005(3) 0.003(3) C18 0.041(4) 0.045(4) 0.059(5) -0.010(4) 0.012(4) 0.021(4) C19 0.033(4) 0.035(4) 0.054(5) -0.001(3) 0.008(3) 0.011(3) C20 0.026(3) 0.025(3) 0.032(3) -0.001(3) 0.005(3) 0.000(3) C21 0.028(3) 0.036(4) 0.030(3) -0.004(3) 0.007(3) -0.001(3) C22 0.047(4) 0.048(4) 0.045(4) -0.013(4) 0.022(4) 0.011(4) C23 0.023(3) 0.032(4) 0.034(4) 0.007(3) 0.002(3) -0.001(3) C24 0.026(3) 0.036(4) 0.023(3) -0.001(3) 0.001(2) 0.001(3) C25 0.032(4) 0.034(4) 0.029(3) 0.004(3) 0.002(3) -0.004(3) C26 0.036(4) 0.027(4) 0.034(4) -0.006(3) 0.005(3) -0.001(3) C27 0.039(4) 0.036(4) 0.030(3) 0.005(3) 0.005(3) -0.004(3) C28 0.028(3) 0.029(3) 0.038(4) -0.001(3) 0.001(3) -0.008(3) C29 0.032(4) 0.031(4) 0.038(4) -0.008(3) 0.009(3) -0.002(3) C30 0.040(4) 0.049(4) 0.018(3) 0.003(3) 0.000(3) 0.010(3) C31 0.099(8) 0.050(6) 0.059(5) 0.020(4) -0.013(5) 0.016(5) C32 0.20(2) 0.142(15) 0.096(11) 0.029(10) -0.038(13) 0.077(16) C34 0.051(5) 0.104(8) 0.041(5) 0.014(5) -0.010(4) 0.001(5) C33 0.035(5) 0.31(2) 0.048(6) -0.006(11) -0.008(5) 0.016(10) O1W 0.030(3) 0.073(4) 0.057(3) -0.015(3) -0.002(2) 0.016(3) O2W 0.077(4) 0.040(3) 0.057(3) 0.003(3) -0.010(3) -0.017(3) O3W 0.036(3) 0.078(4) 0.049(3) 0.025(3) -0.004(2) -0.008(3) O4W 0.185(9) 0.108(7) 0.120(7) -0.056(5) 0.085(7) -0.076(7) O5W 0.059(4) 0.092(5) 0.064(4) 0.020(4) 0.011(3) 0.012(4) O6W 0.047(3) 0.066(4) 0.050(3) 0.002(3) 0.012(3) 0.001(3) O7W 0.074(4) 0.074(4) 0.074(4) 0.001(3) 0.023(4) -0.003(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co N5 1.859(5) . ? Co N6 1.860(5) . ? Co N2 1.948(5) . ? Co N4 1.955(5) . ? Co N3 1.964(5) . ? Co N1 1.978(5) . ? Cd O2W 2.263(5) . ? Cd O3W 2.274(5) . ? Cd N7 2.343(5) 2_656 ? Cd O1W 2.345(5) . ? Cd N8 2.346(5) . ? Cd N9 2.375(5) 4_665 ? N1 C12 1.341(7) . ? N1 C13 1.409(8) . ? N2 C6 1.333(8) . ? N2 C7 1.423(7) . ? N3 C23 1.335(8) . ? N3 C24 1.427(8) . ? N4 C29 1.331(8) . ? N4 C30 1.410(8) . ? N5 C4 1.319(8) . ? N5 C3 1.348(7) . ? N6 C21 1.342(8) . ? N6 C20 1.348(8) . ? N7 C15 1.316(8) . ? N7 C16 1.344(8) . ? N7 Cd 2.343(5) 2_646 ? N8 C10 1.329(8) . ? N8 C9 1.331(8) . ? N9 C26 1.330(8) . ? N9 C27 1.349(8) . ? N9 Cd 2.375(5) 4_566 ? N10 C32 1.34(2) . ? N10 C33 1.35(2) . ? N11 O6 1.148(11) . ? N11 O7 1.215(10) . ? N11 O5 1.221(10) . ? O1 C12 1.246(7) . ? O2 C6 1.244(7) . ? O3 C23 1.243(7) . ? O4 C29 1.239(8) . ? C1 C2 1.380(10) . ? C1 C5 1.388(10) . ? C1 H1 0.9300 . ? C2 C3 1.384(9) . ? C2 H2 0.9300 . ? C3 C12 1.491(9) . ? C4 C5 1.393(8) . ? C4 C6 1.514(9) . ? C5 H5 0.9300 . ? C7 C8 1.378(9) . ? C7 C11 1.379(9) . ? C8 C9 1.382(9) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C10 C11 1.391(9) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C13 C17 1.396(8) . ? C13 C14 1.402(8) . ? C14 C15 1.378(9) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.370(9) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.372(10) . ? C18 C22 1.388(10) . ? C18 H18 0.9300 . ? C19 C20 1.378(9) . ? C19 H19 0.9300 . ? C20 C23 1.509(9) . ? C21 C22 1.376(9) . ? C21 C29 1.504(9) . ? C22 H22 0.9300 . ? C24 C25 1.389(9) . ? C24 C28 1.394(9) . ? C25 C26 1.380(9) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 C28 1.377(9) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C30 C34 1.370(11) . ? C30 C31 1.373(11) . ? C31 C32 1.295(17) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C34 C33 1.456(16) . ? C34 H34 0.9300 . ? C33 H33 0.9300 . ? O1W H2W1 1.1119 . ? O1W H1W1 1.1079 . ? O2W H2W2 1.0421 . ? O2W H1W2 0.7316 . ? O3W H1W3 0.6667 . ? O3W H2W3 0.8937 . ? O4W H1W4 1.0218 . ? O4W H2W4 1.0622 . ? O5W H1W5 1.0559 . ? O5W H2W5 0.9195 . ? O6W H1W6 0.9722 . ? O6W H2W6 1.0189 . ? O7W H1W7 0.8491 . ? O7W H2W7 0.7697 . ? 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 N5 Co N6 176.7(2) . . ? N5 Co N2 81.4(2) . . ? N6 Co N2 95.9(2) . . ? N5 Co N4 96.9(2) . . ? N6 Co N4 81.4(2) . . ? N2 Co N4 91.7(2) . . ? N5 Co N3 100.3(2) . . ? N6 Co N3 81.5(2) . . ? N2 Co N3 91.3(2) . . ? N4 Co N3 162.9(2) . . ? N5 Co N1 81.9(2) . . ? N6 Co N1 100.9(2) . . ? N2 Co N1 163.2(2) . . ? N4 Co N1 92.0(2) . . ? N3 Co N1 90.0(2) . . ? O2W Cd O3W 93.1(2) . . ? O2W Cd N7 168.4(2) . 2_656 ? O3W Cd N7 89.1(2) . 2_656 ? O2W Cd O1W 83.3(2) . . ? O3W Cd O1W 91.61(19) . . ? N7 Cd O1W 85.28(19) 2_656 . ? O2W Cd N8 89.5(2) . . ? O3W Cd N8 89.86(19) . . ? N7 Cd N8 101.84(19) 2_656 . ? O1W Cd N8 172.76(19) . . ? O2W Cd N9 91.37(19) . 4_665 ? O3W Cd N9 175.5(2) . 4_665 ? N7 Cd N9 86.60(19) 2_656 4_665 ? O1W Cd N9 89.42(19) . 4_665 ? N8 Cd N9 89.66(18) . 4_665 ? C12 N1 C13 120.9(5) . . ? C12 N1 Co 115.0(4) . . ? C13 N1 Co 123.0(4) . . ? C6 N2 C7 119.4(5) . . ? C6 N2 Co 116.5(4) . . ? C7 N2 Co 124.0(4) . . ? C23 N3 C24 119.1(5) . . ? C23 N3 Co 116.0(4) . . ? C24 N3 Co 124.8(4) . . ? C29 N4 C30 120.7(5) . . ? C29 N4 Co 116.6(4) . . ? C30 N4 Co 122.6(4) . . ? C4 N5 C3 122.7(5) . . ? C4 N5 Co 119.2(4) . . ? C3 N5 Co 118.0(4) . . ? C21 N6 C20 122.7(5) . . ? C21 N6 Co 118.3(4) . . ? C20 N6 Co 118.9(4) . . ? C15 N7 C16 116.8(6) . . ? C15 N7 Cd 120.9(4) . 2_646 ? C16 N7 Cd 119.7(4) . 2_646 ? C10 N8 C9 117.6(6) . . ? C10 N8 Cd 119.5(4) . . ? C9 N8 Cd 122.6(4) . . ? C26 N9 C27 116.6(5) . . ? C26 N9 Cd 114.6(4) . 4_566 ? C27 N9 Cd 124.1(4) . 4_566 ? C32 N10 C33 121.0(13) . . ? O6 N11 O7 122.0(11) . . ? O6 N11 O5 117.3(11) . . ? O7 N11 O5 120.6(9) . . ? C2 C1 C5 120.7(6) . . ? C2 C1 H1 119.6 . . ? C5 C1 H1 119.6 . . ? C1 C2 C3 118.9(6) . . ? C1 C2 H2 120.5 . . ? C3 C2 H2 120.5 . . ? N5 C3 C2 119.3(6) . . ? N5 C3 C12 113.0(5) . . ? C2 C3 C12 127.7(6) . . ? N5 C4 C5 120.7(6) . . ? N5 C4 C6 112.2(5) . . ? C5 C4 C6 127.0(6) . . ? C1 C5 C4 117.6(6) . . ? C1 C5 H5 121.2 . . ? C4 C5 H5 121.2 . . ? O2 C6 N2 127.1(6) . . ? O2 C6 C4 122.2(6) . . ? N2 C6 C4 110.6(5) . . ? C8 C7 C11 118.4(6) . . ? C8 C7 N2 121.3(6) . . ? C11 C7 N2 120.3(6) . . ? C7 C8 C9 120.0(6) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? N8 C9 C8 122.2(6) . . ? N8 C9 H9 118.9 . . ? C8 C9 H9 118.9 . . ? N8 C10 C11 124.1(6) . . ? N8 C10 H10 118.0 . . ? C11 C10 H10 118.0 . . ? C7 C11 C10 117.8(6) . . ? C7 C11 H11 121.1 . . ? C10 C11 H11 121.1 . . ? O1 C12 N1 126.8(6) . . ? O1 C12 C3 121.5(5) . . ? N1 C12 C3 111.7(5) . . ? C17 C13 C14 117.2(6) . . ? C17 C13 N1 122.1(5) . . ? C14 C13 N1 120.5(6) . . ? C15 C14 C13 119.2(6) . . ? C15 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? N7 C15 C14 123.6(6) . . ? N7 C15 H15 118.2 . . ? C14 C15 H15 118.2 . . ? N7 C16 C17 124.5(6) . . ? N7 C16 H16 117.8 . . ? C17 C16 H16 117.8 . . ? C16 C17 C13 118.2(6) . . ? C16 C17 H17 120.9 . . ? C13 C17 H17 120.9 . . ? C19 C18 C22 120.9(6) . . ? C19 C18 H18 119.6 . . ? C22 C18 H18 119.6 . . ? C18 C19 C20 118.7(7) . . ? C18 C19 H19 120.6 . . ? C20 C19 H19 120.6 . . ? N6 C20 C19 119.5(6) . . ? N6 C20 C23 111.7(5) . . ? C19 C20 C23 128.7(6) . . ? N6 C21 C22 119.4(6) . . ? N6 C21 C29 112.6(5) . . ? C22 C21 C29 128.0(6) . . ? C21 C22 C18 118.7(6) . . ? C21 C22 H22 120.7 . . ? C18 C22 H22 120.7 . . ? O3 C23 N3 127.4(6) . . ? O3 C23 C20 121.3(6) . . ? N3 C23 C20 111.3(5) . . ? C25 C24 C28 116.9(6) . . ? C25 C24 N3 120.0(6) . . ? C28 C24 N3 123.1(6) . . ? C26 C25 C24 119.9(6) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? N9 C26 C25 123.6(6) . . ? N9 C26 H26 118.2 . . ? C25 C26 H26 118.2 . . ? N9 C27 C28 123.6(6) . . ? N9 C27 H27 118.2 . . ? C28 C27 H27 118.2 . . ? C27 C28 C24 119.4(6) . . ? C27 C28 H28 120.3 . . ? C24 C28 H28 120.3 . . ? O4 C29 N4 127.6(7) . . ? O4 C29 C21 121.7(6) . . ? N4 C29 C21 110.7(6) . . ? C34 C30 C31 118.0(8) . . ? C34 C30 N4 119.2(7) . . ? C31 C30 N4 122.7(7) . . ? C32 C31 C30 126.3(14) . . ? C32 C31 H31 116.8 . . ? C30 C31 H31 116.8 . . ? C31 C32 N10 118.2(18) . . ? C31 C32 H32 120.9 . . ? N10 C32 H32 120.9 . . ? C30 C34 C33 115.6(11) . . ? C30 C34 H34 122.2 . . ? C33 C34 H34 122.2 . . ? N10 C33 C34 120.8(13) . . ? N10 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? Cd O1W H2W1 133.0 . . ? Cd O1W H1W1 129.2 . . ? H2W1 O1W H1W1 90.9 . . ? Cd O2W H2W2 113.1 . . ? Cd O2W H1W2 128.4 . . ? H2W2 O2W H1W2 117.3 . . ? Cd O3W H1W3 124.1 . . ? Cd O3W H2W3 121.1 . . ? H1W3 O3W H2W3 109.5 . . ? H1W4 O4W H2W4 135.2 . . ? H1W5 O5W H2W5 75.9 . . ? H1W6 O6W H2W6 124.7 . . ? H1W7 O7W H2W7 100.7 . . ? 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 N5 Co N1 C12 -1.0(4) . . . . ? N6 Co N1 C12 -179.3(4) . . . . ? N2 Co N1 C12 4.9(10) . . . . ? N4 Co N1 C12 -97.7(4) . . . . ? N3 Co N1 C12 99.4(4) . . . . ? N5 Co N1 C13 -169.2(5) . . . . ? N6 Co N1 C13 12.5(5) . . . . ? N2 Co N1 C13 -163.3(6) . . . . ? N4 Co N1 C13 94.1(5) . . . . ? N3 Co N1 C13 -68.8(5) . . . . ? N5 Co N2 C6 -0.5(5) . . . . ? N6 Co N2 C6 177.8(5) . . . . ? N4 Co N2 C6 96.2(5) . . . . ? N3 Co N2 C6 -100.6(5) . . . . ? N1 Co N2 C6 -6.4(10) . . . . ? N5 Co N2 C7 176.9(5) . . . . ? N6 Co N2 C7 -4.8(5) . . . . ? N4 Co N2 C7 -86.4(5) . . . . ? N3 Co N2 C7 76.7(5) . . . . ? N1 Co N2 C7 171.0(6) . . . . ? N5 Co N3 C23 176.2(4) . . . . ? N6 Co N3 C23 -6.6(4) . . . . ? N2 Co N3 C23 -102.4(5) . . . . ? N4 Co N3 C23 -2.3(10) . . . . ? N1 Co N3 C23 94.4(5) . . . . ? N5 Co N3 C24 -0.1(5) . . . . ? N6 Co N3 C24 177.1(5) . . . . ? N2 Co N3 C24 81.4(5) . . . . ? N4 Co N3 C24 -178.6(6) . . . . ? N1 Co N3 C24 -81.9(5) . . . . ? N5 Co N4 C29 172.3(5) . . . . ? N6 Co N4 C29 -4.9(5) . . . . ? N2 Co N4 C29 90.8(5) . . . . ? N3 Co N4 C29 -9.2(10) . . . . ? N1 Co N4 C29 -105.6(5) . . . . ? N5 Co N4 C30 -11.0(5) . . . . ? N6 Co N4 C30 171.8(5) . . . . ? N2 Co N4 C30 -92.5(5) . . . . ? N3 Co N4 C30 167.5(6) . . . . ? N1 Co N4 C30 71.1(5) . . . . ? N2 Co N5 C4 3.0(5) . . . . ? N4 Co N5 C4 -87.6(5) . . . . ? N3 Co N5 C4 92.8(5) . . . . ? N1 Co N5 C4 -178.7(5) . . . . ? N2 Co N5 C3 179.2(5) . . . . ? N4 Co N5 C3 88.6(5) . . . . ? N3 Co N5 C3 -91.0(5) . . . . ? N1 Co N5 C3 -2.5(4) . . . . ? N2 Co N6 C21 -85.3(5) . . . . ? N4 Co N6 C21 5.5(5) . . . . ? N3 Co N6 C21 -175.7(5) . . . . ? N1 Co N6 C21 95.9(5) . . . . ? N2 Co N6 C20 92.9(5) . . . . ? N4 Co N6 C20 -176.3(5) . . . . ? N3 Co N6 C20 2.4(4) . . . . ? N1 Co N6 C20 -85.9(5) . . . . ? O2W Cd N8 C10 -71.9(5) . . . . ? O3W Cd N8 C10 -165.0(5) . . . . ? N7 Cd N8 C10 105.9(5) 2_656 . . . ? N9 Cd N8 C10 19.5(5) 4_665 . . . ? O2W Cd N8 C9 100.7(6) . . . . ? O3W Cd N8 C9 7.6(6) . . . . ? N7 Cd N8 C9 -81.5(6) 2_656 . . . ? N9 Cd N8 C9 -167.9(6) 4_665 . . . ? C5 C1 C2 C3 -0.8(11) . . . . ? C4 N5 C3 C2 -0.3(9) . . . . ? Co N5 C3 C2 -176.4(5) . . . . ? C4 N5 C3 C12 -178.8(5) . . . . ? Co N5 C3 C12 5.2(7) . . . . ? C1 C2 C3 N5 0.8(10) . . . . ? C1 C2 C3 C12 179.0(7) . . . . ? C3 N5 C4 C5 -0.2(10) . . . . ? Co N5 C4 C5 175.8(5) . . . . ? C3 N5 C4 C6 179.3(5) . . . . ? Co N5 C4 C6 -4.7(7) . . . . ? C2 C1 C5 C4 0.3(11) . . . . ? N5 C4 C5 C1 0.2(10) . . . . ? C6 C4 C5 C1 -179.3(7) . . . . ? C7 N2 C6 O2 -2.1(10) . . . . ? Co N2 C6 O2 175.4(6) . . . . ? C7 N2 C6 C4 -179.2(5) . . . . ? Co N2 C6 C4 -1.7(7) . . . . ? N5 C4 C6 O2 -173.4(6) . . . . ? C5 C4 C6 O2 6.1(11) . . . . ? N5 C4 C6 N2 3.9(8) . . . . ? C5 C4 C6 N2 -176.6(6) . . . . ? C6 N2 C7 C8 91.4(8) . . . . ? Co N2 C7 C8 -85.9(7) . . . . ? C6 N2 C7 C11 -92.3(7) . . . . ? Co N2 C7 C11 90.5(7) . . . . ? C11 C7 C8 C9 0.2(10) . . . . ? N2 C7 C8 C9 176.6(6) . . . . ? C10 N8 C9 C8 0.7(11) . . . . ? Cd N8 C9 C8 -172.0(6) . . . . ? C7 C8 C9 N8 -1.2(12) . . . . ? C9 N8 C10 C11 0.8(11) . . . . ? Cd N8 C10 C11 173.8(5) . . . . ? C8 C7 C11 C10 1.2(10) . . . . ? N2 C7 C11 C10 -175.2(6) . . . . ? N8 C10 C11 C7 -1.8(11) . . . . ? C13 N1 C12 O1 -8.0(10) . . . . ? Co N1 C12 O1 -176.4(5) . . . . ? C13 N1 C12 C3 172.3(5) . . . . ? Co N1 C12 C3 3.8(7) . . . . ? N5 C3 C12 O1 174.5(6) . . . . ? C2 C3 C12 O1 -3.8(11) . . . . ? N5 C3 C12 N1 -5.7(8) . . . . ? C2 C3 C12 N1 176.0(6) . . . . ? C12 N1 C13 C17 -51.4(8) . . . . ? Co N1 C13 C17 116.2(6) . . . . ? C12 N1 C13 C14 133.4(6) . . . . ? Co N1 C13 C14 -59.1(7) . . . . ? C17 C13 C14 C15 -6.7(9) . . . . ? N1 C13 C14 C15 168.8(6) . . . . ? C16 N7 C15 C14 4.3(10) . . . . ? Cd N7 C15 C14 -157.2(5) 2_646 . . . ? C13 C14 C15 N7 1.9(10) . . . . ? C15 N7 C16 C17 -5.9(10) . . . . ? Cd N7 C16 C17 155.8(5) 2_646 . . . ? N7 C16 C17 C13 1.1(10) . . . . ? C14 C13 C17 C16 5.2(9) . . . . ? N1 C13 C17 C16 -170.2(6) . . . . ? C22 C18 C19 C20 -0.4(12) . . . . ? C21 N6 C20 C19 2.0(9) . . . . ? Co N6 C20 C19 -176.0(5) . . . . ? C21 N6 C20 C23 179.7(5) . . . . ? Co N6 C20 C23 1.6(7) . . . . ? C18 C19 C20 N6 -0.7(10) . . . . ? C18 C19 C20 C23 -177.9(7) . . . . ? C20 N6 C21 C22 -2.3(10) . . . . ? Co N6 C21 C22 175.8(5) . . . . ? C20 N6 C21 C29 176.7(5) . . . . ? Co N6 C21 C29 -5.2(7) . . . . ? N6 C21 C22 C18 1.1(11) . . . . ? C29 C21 C22 C18 -177.7(7) . . . . ? C19 C18 C22 C21 0.2(12) . . . . ? C24 N3 C23 O3 2.8(10) . . . . ? Co N3 C23 O3 -173.7(5) . . . . ? C24 N3 C23 C20 -174.6(5) . . . . ? Co N3 C23 C20 8.9(7) . . . . ? N6 C20 C23 O3 175.6(6) . . . . ? C19 C20 C23 O3 -7.0(11) . . . . ? N6 C20 C23 N3 -6.8(7) . . . . ? C19 C20 C23 N3 170.6(6) . . . . ? C23 N3 C24 C25 118.1(7) . . . . ? Co N3 C24 C25 -65.8(7) . . . . ? C23 N3 C24 C28 -62.9(8) . . . . ? Co N3 C24 C28 113.3(6) . . . . ? C28 C24 C25 C26 0.8(9) . . . . ? N3 C24 C25 C26 179.9(6) . . . . ? C27 N9 C26 C25 -4.0(10) . . . . ? Cd N9 C26 C25 152.7(5) 4_566 . . . ? C24 C25 C26 N9 3.0(10) . . . . ? C26 N9 C27 C28 1.3(10) . . . . ? Cd N9 C27 C28 -152.9(5) 4_566 . . . ? N9 C27 C28 C24 2.3(10) . . . . ? C25 C24 C28 C27 -3.3(9) . . . . ? N3 C24 C28 C27 177.6(6) . . . . ? C30 N4 C29 O4 5.7(11) . . . . ? Co N4 C29 O4 -177.6(6) . . . . ? C30 N4 C29 C21 -173.4(6) . . . . ? Co N4 C29 C21 3.3(7) . . . . ? N6 C21 C29 O4 -178.2(6) . . . . ? C22 C21 C29 O4 0.7(11) . . . . ? N6 C21 C29 N4 1.0(8) . . . . ? C22 C21 C29 N4 179.9(7) . . . . ? C29 N4 C30 C34 87.5(8) . . . . ? Co N4 C30 C34 -89.0(7) . . . . ? C29 N4 C30 C31 -96.2(9) . . . . ? Co N4 C30 C31 87.3(8) . . . . ? C34 C30 C31 C32 0.3(17) . . . . ? N4 C30 C31 C32 -176.1(12) . . . . ? C30 C31 C32 N10 3(2) . . . . ? C33 N10 C32 C31 -4(3) . . . . ? C31 C30 C34 C33 -1.7(12) . . . . ? N4 C30 C34 C33 174.7(7) . . . . ? C32 N10 C33 C34 3(2) . . . . ? C30 C34 C33 N10 0.4(16) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.659 _refine_diff_density_min -0.580 _refine_diff_density_rms 0.129