# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _publ_contact_author_name 'Li-Ya Wang' _publ_contact_author_address ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; _publ_contact_author_email wlya@lynu.edu.cn _publ_contact_author_phone ' (+86) 379-65523593' _publ_contact_author_fax ' (+86) 379-65511205' loop_ _publ_author_name _publ_author_address 'Guang-Zhen Liu' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; 'Xiao-Ling Li' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; 'Ling-Yun Xin' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; 'Li-Ya Wang' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; data_dd _database_code_depnum_ccdc_archive 'CCDC 876086' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H15 Co2 N O12' _chemical_formula_weight 543.16 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 7.830(2) _cell_length_b 10.912(3) _cell_length_c 12.498(4) _cell_angle_alpha 106.544(3) _cell_angle_beta 96.596(3) _cell_angle_gamma 99.562(3) _cell_volume 994.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3215 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.814 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 548 _exptl_absorpt_coefficient_mu 1.736 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6908 _exptl_absorpt_correction_T_max 0.7807 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7470 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0400 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 25.50 _reflns_number_total 3657 _reflns_number_gt 2994 _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^)+(0.0787P)^2^+1.4778P] 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 3657 _refine_ls_number_parameters 298 _refine_ls_number_restraints 26 _refine_ls_R_factor_all 0.0575 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1396 _refine_ls_wR_factor_gt 0.1324 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.086 _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 C16 C 0.6143(17) 0.3812(13) 0.7835(9) 0.0783(16) Uani 0.580(9) 1 d PDU A 1 H16A H 0.7329 0.3962 0.8242 0.094 Uiso 0.580(9) 1 calc PR A 1 H16B H 0.5791 0.2886 0.7422 0.094 Uiso 0.580(9) 1 calc PR A 1 C17 C 0.4900(18) 0.4146(14) 0.8733(10) 0.0843(17) Uani 0.580(9) 1 d PDU A 1 H17A H 0.5041 0.3661 0.9257 0.127 Uiso 0.580(9) 1 calc PR A 1 H17B H 0.3701 0.3915 0.8353 0.127 Uiso 0.580(9) 1 calc PR A 1 H17C H 0.5201 0.5065 0.9136 0.127 Uiso 0.580(9) 1 calc PR A 1 C16' C 0.5635(19) 0.450(2) 0.8041(9) 0.0783(16) Uani 0.420(9) 1 d PD A 2 H16C H 0.4955 0.3622 0.7895 0.094 Uiso 0.420(9) 1 calc PR A 2 H16D H 0.4814 0.5078 0.8171 0.094 Uiso 0.420(9) 1 calc PR A 2 C17' C 0.683(2) 0.481(2) 0.9147(10) 0.0843(17) Uani 0.420(9) 1 d PD A 2 H17D H 0.7709 0.4293 0.9055 0.127 Uiso 0.420(9) 1 calc PR A 2 H17E H 0.6158 0.4625 0.9699 0.127 Uiso 0.420(9) 1 calc PR A 2 H17F H 0.7385 0.5723 0.9397 0.127 Uiso 0.420(9) 1 calc PR A 2 Co1 Co 0.86215(7) 0.51850(5) 0.40173(5) 0.02508(19) Uani 1 1 d . . . Co2 Co 0.51596(7) 0.36557(5) 0.52034(5) 0.0286(2) Uani 1 1 d . . . O1 O 0.9387(4) 0.3636(3) 0.4607(2) 0.0267(6) Uani 1 1 d . . . O2 O 0.7021(4) 0.2529(3) 0.5028(3) 0.0419(9) Uani 1 1 d . . . O3 O 0.6531(4) -0.2210(3) 0.4501(3) 0.0369(8) Uani 1 1 d . . . O4 O 0.8344(4) -0.3257(3) 0.3490(3) 0.0349(7) Uani 1 1 d . . . O5 O 1.5316(6) 0.0536(5) 0.2028(4) 0.0816(16) Uani 1 1 d . . . O6 O 1.6150(6) -0.1115(6) 0.1113(5) 0.113(3) Uani 1 1 d . . . O7 O 1.2774(4) -0.3774(3) -0.2491(3) 0.0379(8) Uani 1 1 d . . . O8 O 0.9905(4) -0.4375(3) -0.2658(3) 0.0379(8) Uani 1 1 d . . . O9 O 1.1926(4) 0.0122(3) 0.2182(3) 0.0381(8) Uani 1 1 d . . . O10 O 0.6192(6) 0.4533(4) 0.7006(4) 0.0650(10) Uani 1 1 d DU . . H10D H 0.7257 0.4935 0.7238 0.098 Uiso 1 1 d R A . O11 O 0.6753(4) 0.5270(3) 0.4994(2) 0.0265(6) Uani 1 1 d . . . H11 H 0.7410 0.5742 0.5758 0.032 Uiso 1 1 calc R A . O12 O 0.4277(5) 0.2802(3) 0.3349(3) 0.0452(9) Uani 1 1 d . . . H1W H 0.4143 0.1976 0.3162 0.068 Uiso 1 1 d R A . H2W H 0.4920 0.2972 0.2884 0.068 Uiso 1 1 d R . . N1 N 1.5001(6) -0.0539(4) 0.1348(4) 0.0470(11) Uani 1 1 d . . . C1 C 0.8860(5) 0.1306(4) 0.4032(3) 0.0231(8) Uani 1 1 d . . . C2 C 0.8023(5) 0.0147(4) 0.4183(4) 0.0259(9) Uani 1 1 d . . . H2 H 0.7137 0.0160 0.4619 0.031 Uiso 1 1 calc R . . C3 C 0.8509(5) -0.1021(4) 0.3687(3) 0.0246(9) Uani 1 1 d . . . C4 C 0.9811(6) -0.1052(4) 0.3008(4) 0.0291(9) Uani 1 1 d . . . H4 H 1.0166 -0.1828 0.2687 0.035 Uiso 1 1 calc R . . C5 C 1.0557(6) 0.0088(4) 0.2821(4) 0.0284(9) Uani 1 1 d . . . C6 C 1.0130(5) 0.1273(4) 0.3337(4) 0.0274(9) Uani 1 1 d . . . H6 H 1.0684 0.2035 0.3220 0.033 Uiso 1 1 calc R . . C7 C 0.8369(6) 0.2571(4) 0.4601(4) 0.0266(9) Uani 1 1 d . . . C8 C 0.7720(6) -0.2270(4) 0.3911(4) 0.0265(9) Uani 1 1 d . . . C9 C 1.1714(6) -0.0791(4) 0.1145(4) 0.0308(10) Uani 1 1 d . . . C10 C 1.3219(6) -0.1125(5) 0.0719(4) 0.0345(10) Uani 1 1 d . . . C11 C 1.3070(6) -0.2055(5) -0.0326(4) 0.0365(11) Uani 1 1 d . . . H11A H 1.4079 -0.2272 -0.0588 0.044 Uiso 1 1 calc R . . C12 C 1.1451(6) -0.2660(5) -0.0982(4) 0.0351(10) Uani 1 1 d . . . C13 C 0.9961(7) -0.2312(5) -0.0576(4) 0.0411(12) Uani 1 1 d . . . H13 H 0.8859 -0.2703 -0.1017 0.049 Uiso 1 1 calc R . . C14 C 1.0085(6) -0.1391(5) 0.0475(4) 0.0379(11) Uani 1 1 d . . . H14 H 0.9071 -0.1176 0.0730 0.045 Uiso 1 1 calc R . . C15 C 1.1352(6) -0.3657(4) -0.2106(4) 0.0350(10) 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 C16 0.0803(19) 0.0785(19) 0.0779(17) 0.0277(11) 0.0133(10) 0.0155(11) C17 0.087(2) 0.087(2) 0.0813(18) 0.0295(11) 0.0190(12) 0.0141(10) C16' 0.0803(19) 0.0785(19) 0.0779(17) 0.0277(11) 0.0133(10) 0.0155(11) C17' 0.087(2) 0.087(2) 0.0813(18) 0.0295(11) 0.0190(12) 0.0141(10) Co1 0.0235(3) 0.0179(3) 0.0349(3) 0.0072(2) 0.0135(2) 0.0033(2) Co2 0.0257(3) 0.0187(3) 0.0456(4) 0.0112(3) 0.0201(3) 0.0051(2) O1 0.0267(15) 0.0158(13) 0.0387(17) 0.0094(12) 0.0114(13) 0.0020(12) O2 0.0388(19) 0.0267(16) 0.075(2) 0.0229(16) 0.0383(18) 0.0154(15) O3 0.0345(18) 0.0217(15) 0.060(2) 0.0153(15) 0.0258(16) 0.0031(13) O4 0.0456(19) 0.0192(15) 0.0456(19) 0.0113(13) 0.0213(15) 0.0107(14) O5 0.042(2) 0.079(3) 0.083(3) -0.030(3) 0.005(2) 0.003(2) O6 0.039(3) 0.128(5) 0.117(4) -0.047(4) -0.002(3) 0.029(3) O7 0.0325(17) 0.0357(18) 0.0402(18) 0.0016(14) 0.0174(15) 0.0030(14) O8 0.0333(18) 0.0350(18) 0.0385(18) 0.0032(14) 0.0115(14) -0.0007(15) O9 0.0354(18) 0.0299(17) 0.0424(18) -0.0006(14) 0.0266(15) -0.0038(14) O10 0.0632(14) 0.0636(14) 0.0651(13) 0.0160(9) 0.0099(9) 0.0122(9) O11 0.0258(15) 0.0183(14) 0.0369(16) 0.0076(12) 0.0133(13) 0.0049(12) O12 0.046(2) 0.0293(17) 0.053(2) 0.0010(15) 0.0234(17) -0.0020(15) N1 0.034(2) 0.050(3) 0.046(3) -0.002(2) 0.0099(19) 0.008(2) C1 0.019(2) 0.019(2) 0.029(2) 0.0054(16) 0.0067(16) 0.0020(16) C2 0.021(2) 0.025(2) 0.032(2) 0.0080(17) 0.0107(17) 0.0039(17) C3 0.022(2) 0.0177(19) 0.032(2) 0.0053(17) 0.0071(17) 0.0013(16) C4 0.029(2) 0.020(2) 0.037(2) 0.0040(18) 0.0146(19) 0.0047(17) C5 0.024(2) 0.027(2) 0.034(2) 0.0071(18) 0.0157(18) 0.0020(18) C6 0.026(2) 0.022(2) 0.035(2) 0.0087(18) 0.0120(18) 0.0009(17) C7 0.025(2) 0.020(2) 0.037(2) 0.0100(17) 0.0069(18) 0.0055(17) C8 0.024(2) 0.021(2) 0.034(2) 0.0082(17) 0.0077(18) 0.0022(17) C9 0.035(2) 0.025(2) 0.036(2) 0.0090(19) 0.018(2) 0.0075(19) C10 0.029(2) 0.034(2) 0.039(3) 0.007(2) 0.013(2) 0.0044(19) C11 0.029(2) 0.038(3) 0.041(3) 0.004(2) 0.016(2) 0.011(2) C12 0.036(3) 0.035(2) 0.035(2) 0.007(2) 0.016(2) 0.008(2) C13 0.031(3) 0.044(3) 0.044(3) 0.006(2) 0.011(2) 0.006(2) C14 0.029(2) 0.042(3) 0.043(3) 0.008(2) 0.018(2) 0.010(2) C15 0.041(3) 0.027(2) 0.037(3) 0.008(2) 0.014(2) 0.005(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 C16 O10 1.470(8) . ? C16 C17 1.573(9) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C16' O10 1.421(9) . ? C16' C17' 1.493(10) . ? C16' H16C 0.9700 . ? C16' H16D 0.9700 . ? C17' H17D 0.9600 . ? C17' H17E 0.9600 . ? C17' H17F 0.9600 . ? Co1 O11 2.008(3) . ? Co1 O4 2.024(3) 1_565 ? Co1 O7 2.120(3) 2_755 ? Co1 O1 2.122(3) 2_766 ? Co1 O1 2.168(3) . ? Co1 O8 2.221(3) 2_755 ? Co1 C15 2.499(5) 2_755 ? Co2 O3 2.032(3) 2_656 ? Co2 O2 2.050(3) . ? Co2 O11 2.082(3) . ? Co2 O11 2.084(3) 2_666 ? Co2 O10 2.177(4) . ? Co2 O12 2.215(4) . ? O1 C7 1.294(5) . ? O1 Co1 2.122(3) 2_766 ? O2 C7 1.236(5) . ? O3 C8 1.250(5) . ? O3 Co2 2.032(3) 2_656 ? O4 C8 1.260(5) . ? O4 Co1 2.024(3) 1_545 ? O5 N1 1.203(6) . ? O6 N1 1.198(6) . ? O7 C15 1.274(6) . ? O7 Co1 2.120(3) 2_755 ? O8 C15 1.262(6) . ? O8 Co1 2.221(3) 2_755 ? O9 C9 1.363(5) . ? O9 C5 1.410(5) . ? O10 H10D 0.8500 . ? O11 Co2 2.084(3) 2_666 ? O11 H11 0.9800 . ? O12 H1W 0.8500 . ? O12 H2W 0.8500 . ? N1 C10 1.462(6) . ? C1 C6 1.392(6) . ? C1 C2 1.398(6) . ? C1 C7 1.496(5) . ? C2 C3 1.385(6) . ? C2 H2 0.9300 . ? C3 C4 1.398(6) . ? C3 C8 1.515(6) . ? C4 C5 1.378(6) . ? C4 H4 0.9300 . ? C5 C6 1.384(6) . ? C6 H6 0.9300 . ? C9 C14 1.386(7) . ? C9 C10 1.408(6) . ? C10 C11 1.386(6) . ? C11 C12 1.375(7) . ? C11 H11A 0.9300 . ? C12 C13 1.392(6) . ? C12 C15 1.496(6) . ? C13 C14 1.390(7) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 Co1 2.499(5) 2_755 ? 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 O10 C16 C17 117.1(9) . . ? O10 C16 H16A 108.0 . . ? C17 C16 H16A 108.0 . . ? O10 C16 H16B 108.0 . . ? C17 C16 H16B 108.0 . . ? H16A C16 H16B 107.3 . . ? O10 C16' C17' 125.0(11) . . ? O10 C16' H16C 106.1 . . ? C17' C16' H16C 106.1 . . ? O10 C16' H16D 106.1 . . ? C17' C16' H16D 106.1 . . ? H16C C16' H16D 106.3 . . ? C16' C17' H17D 109.5 . . ? C16' C17' H17E 109.5 . . ? H17D C17' H17E 109.5 . . ? C16' C17' H17F 109.5 . . ? H17D C17' H17F 109.5 . . ? H17E C17' H17F 109.5 . . ? O11 Co1 O4 98.00(12) . 1_565 ? O11 Co1 O7 101.01(12) . 2_755 ? O4 Co1 O7 94.88(14) 1_565 2_755 ? O11 Co1 O1 92.64(12) . 2_766 ? O4 Co1 O1 91.46(12) 1_565 2_766 ? O7 Co1 O1 163.97(12) 2_755 2_766 ? O11 Co1 O1 89.29(11) . . ? O4 Co1 O1 170.41(12) 1_565 . ? O7 Co1 O1 89.80(12) 2_755 . ? O1 Co1 O1 81.94(11) 2_766 . ? O11 Co1 O8 159.33(12) . 2_755 ? O4 Co1 O8 93.72(13) 1_565 2_755 ? O7 Co1 O8 60.89(12) 2_755 2_755 ? O1 Co1 O8 104.06(12) 2_766 2_755 ? O1 Co1 O8 81.24(12) . 2_755 ? O11 Co1 C15 130.67(14) . 2_755 ? O4 Co1 C15 96.20(14) 1_565 2_755 ? O7 Co1 C15 30.65(14) 2_755 2_755 ? O1 Co1 C15 133.93(14) 2_766 2_755 ? O1 Co1 C15 83.59(14) . 2_755 ? O8 Co1 C15 30.28(14) 2_755 2_755 ? O3 Co2 O2 90.32(13) 2_656 . ? O3 Co2 O11 174.15(11) 2_656 . ? O2 Co2 O11 94.96(12) . . ? O3 Co2 O11 94.08(12) 2_656 2_666 ? O2 Co2 O11 167.55(14) . 2_666 ? O11 Co2 O11 81.28(12) . 2_666 ? O3 Co2 O10 91.38(16) 2_656 . ? O2 Co2 O10 90.86(16) . . ? O11 Co2 O10 86.01(15) . . ? O11 Co2 O10 100.66(14) 2_666 . ? O3 Co2 O12 91.60(14) 2_656 . ? O2 Co2 O12 87.08(14) . . ? O11 Co2 O12 91.20(12) . . ? O11 Co2 O12 81.16(13) 2_666 . ? O10 Co2 O12 176.39(15) . . ? C7 O1 Co1 124.4(3) . 2_766 ? C7 O1 Co1 126.9(3) . . ? Co1 O1 Co1 98.06(11) 2_766 . ? C7 O2 Co2 133.2(3) . . ? C8 O3 Co2 130.4(3) . 2_656 ? C8 O4 Co1 131.6(3) . 1_545 ? C15 O7 Co1 91.4(3) . 2_755 ? C15 O8 Co1 87.1(3) . 2_755 ? C9 O9 C5 119.0(3) . . ? C16' O10 C16 35.9(8) . . ? C16' O10 Co2 137.1(7) . . ? C16 O10 Co2 124.2(6) . . ? C16' O10 H10D 101.2 . . ? C16 O10 H10D 95.8 . . ? Co2 O10 H10D 121.0 . . ? Co1 O11 Co2 124.98(13) . . ? Co1 O11 Co2 119.71(14) . 2_666 ? Co2 O11 Co2 98.72(12) . 2_666 ? Co1 O11 H11 103.6 . . ? Co2 O11 H11 103.6 . . ? Co2 O11 H11 103.6 2_666 . ? Co2 O12 H1W 109.5 . . ? Co2 O12 H2W 121.4 . . ? H1W O12 H2W 100.9 . . ? O6 N1 O5 121.0(5) . . ? O6 N1 C10 118.4(4) . . ? O5 N1 C10 120.3(4) . . ? C6 C1 C2 119.6(4) . . ? C6 C1 C7 120.3(4) . . ? C2 C1 C7 120.0(4) . . ? C3 C2 C1 120.3(4) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 120.1(4) . . ? C2 C3 C8 121.2(4) . . ? C4 C3 C8 118.6(4) . . ? C5 C4 C3 118.8(4) . . ? C5 C4 H4 120.6 . . ? C3 C4 H4 120.6 . . ? C4 C5 C6 122.0(4) . . ? C4 C5 O9 121.0(4) . . ? C6 C5 O9 116.7(4) . . ? C5 C6 C1 119.0(4) . . ? C5 C6 H6 120.5 . . ? C1 C6 H6 120.5 . . ? O2 C7 O1 124.5(4) . . ? O2 C7 C1 118.1(4) . . ? O1 C7 C1 117.4(4) . . ? O3 C8 O4 126.9(4) . . ? O3 C8 C3 116.7(4) . . ? O4 C8 C3 116.4(4) . . ? O9 C9 C14 123.2(4) . . ? O9 C9 C10 118.7(4) . . ? C14 C9 C10 118.1(4) . . ? C11 C10 C9 120.8(4) . . ? C11 C10 N1 116.5(4) . . ? C9 C10 N1 122.6(4) . . ? C12 C11 C10 120.9(4) . . ? C12 C11 H11A 119.5 . . ? C10 C11 H11A 119.5 . . ? C11 C12 C13 118.5(4) . . ? C11 C12 C15 119.1(4) . . ? C13 C12 C15 122.4(4) . . ? C14 C13 C12 121.4(5) . . ? C14 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C9 C14 C13 120.3(4) . . ? C9 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? O8 C15 O7 120.4(4) . . ? O8 C15 C12 121.2(4) . . ? O7 C15 C12 118.3(4) . . ? O8 C15 Co1 62.6(2) . 2_755 ? O7 C15 Co1 58.0(2) . 2_755 ? C12 C15 Co1 175.2(3) . 2_755 ? 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 O11 Co1 O1 C7 52.2(3) . . . . ? O4 Co1 O1 C7 -168.2(6) 1_565 . . . ? O7 Co1 O1 C7 -48.9(3) 2_755 . . . ? O1 Co1 O1 C7 144.9(4) 2_766 . . . ? O8 Co1 O1 C7 -109.4(3) 2_755 . . . ? C15 Co1 O1 C7 -78.9(3) 2_755 . . . ? O11 Co1 O1 Co1 -92.77(12) . . . 2_766 ? O4 Co1 O1 Co1 46.9(7) 1_565 . . 2_766 ? O7 Co1 O1 Co1 166.22(12) 2_755 . . 2_766 ? O1 Co1 O1 Co1 0.0 2_766 . . 2_766 ? O8 Co1 O1 Co1 105.67(13) 2_755 . . 2_766 ? C15 Co1 O1 Co1 136.14(15) 2_755 . . 2_766 ? O3 Co2 O2 C7 162.1(5) 2_656 . . . ? O11 Co2 O2 C7 -20.5(5) . . . . ? O11 Co2 O2 C7 51.3(8) 2_666 . . . ? O10 Co2 O2 C7 -106.5(5) . . . . ? O12 Co2 O2 C7 70.5(5) . . . . ? C17' C16' O10 C16 71(2) . . . . ? C17' C16' O10 Co2 157.1(13) . . . . ? C17 C16 O10 C16' 13.3(13) . . . . ? C17 C16 O10 Co2 -111.5(10) . . . . ? O3 Co2 O10 C16' -20.3(13) 2_656 . . . ? O2 Co2 O10 C16' -110.6(13) . . . . ? O11 Co2 O10 C16' 154.5(13) . . . . ? O11 Co2 O10 C16' 74.2(13) 2_666 . . . ? O12 Co2 O10 C16' -166(2) . . . . ? O3 Co2 O10 C16 24.8(7) 2_656 . . . ? O2 Co2 O10 C16 -65.5(7) . . . . ? O11 Co2 O10 C16 -160.4(7) . . . . ? O11 Co2 O10 C16 119.2(6) 2_666 . . . ? O12 Co2 O10 C16 -121(2) . . . . ? O4 Co1 O11 Co2 145.39(18) 1_565 . . . ? O7 Co1 O11 Co2 48.8(2) 2_755 . . . ? O1 Co1 O11 Co2 -122.76(17) 2_766 . . . ? O1 Co1 O11 Co2 -40.86(18) . . . . ? O8 Co1 O11 Co2 21.5(5) 2_755 . . . ? C15 Co1 O11 Co2 40.0(3) 2_755 . . . ? O4 Co1 O11 Co2 17.64(18) 1_565 . . 2_666 ? O7 Co1 O11 Co2 -78.96(17) 2_755 . . 2_666 ? O1 Co1 O11 Co2 109.49(16) 2_766 . . 2_666 ? O1 Co1 O11 Co2 -168.61(16) . . . 2_666 ? O8 Co1 O11 Co2 -106.3(3) 2_755 . . 2_666 ? C15 Co1 O11 Co2 -87.7(2) 2_755 . . 2_666 ? O3 Co2 O11 Co1 -173.7(12) 2_656 . . . ? O2 Co2 O11 Co1 32.0(2) . . . . ? O11 Co2 O11 Co1 -136.0(2) 2_666 . . . ? O10 Co2 O11 Co1 122.6(2) . . . . ? O12 Co2 O11 Co1 -55.13(19) . . . . ? O3 Co2 O11 Co2 -37.7(13) 2_656 . . 2_666 ? O2 Co2 O11 Co2 168.04(14) . . . 2_666 ? O11 Co2 O11 Co2 0.0 2_666 . . 2_666 ? O10 Co2 O11 Co2 -101.44(15) . . . 2_666 ? O12 Co2 O11 Co2 80.86(13) . . . 2_666 ? C6 C1 C2 C3 2.9(6) . . . . ? C7 C1 C2 C3 -178.0(4) . . . . ? C1 C2 C3 C4 -1.6(6) . . . . ? C1 C2 C3 C8 175.3(4) . . . . ? C2 C3 C4 C5 -1.7(6) . . . . ? C8 C3 C4 C5 -178.7(4) . . . . ? C3 C4 C5 C6 3.7(7) . . . . ? C3 C4 C5 O9 177.3(4) . . . . ? C9 O9 C5 C4 50.5(6) . . . . ? C9 O9 C5 C6 -135.6(4) . . . . ? C4 C5 C6 C1 -2.4(7) . . . . ? O9 C5 C6 C1 -176.3(4) . . . . ? C2 C1 C6 C5 -1.0(6) . . . . ? C7 C1 C6 C5 -180.0(4) . . . . ? Co2 O2 C7 O1 33.8(7) . . . . ? Co2 O2 C7 C1 -145.9(3) . . . . ? Co1 O1 C7 O2 82.7(5) 2_766 . . . ? Co1 O1 C7 O2 -53.8(6) . . . . ? Co1 O1 C7 C1 -97.7(4) 2_766 . . . ? Co1 O1 C7 C1 125.9(3) . . . . ? C6 C1 C7 O2 166.4(4) . . . . ? C2 C1 C7 O2 -12.7(6) . . . . ? C6 C1 C7 O1 -13.3(6) . . . . ? C2 C1 C7 O1 167.6(4) . . . . ? Co2 O3 C8 O4 -12.2(7) 2_656 . . . ? Co2 O3 C8 C3 168.4(3) 2_656 . . . ? Co1 O4 C8 O3 -30.0(7) 1_545 . . . ? Co1 O4 C8 C3 149.3(3) 1_545 . . . ? C2 C3 C8 O3 4.7(6) . . . . ? C4 C3 C8 O3 -178.4(4) . . . . ? C2 C3 C8 O4 -174.7(4) . . . . ? C4 C3 C8 O4 2.2(6) . . . . ? C5 O9 C9 C14 27.5(7) . . . . ? C5 O9 C9 C10 -153.9(4) . . . . ? O9 C9 C10 C11 179.5(4) . . . . ? C14 C9 C10 C11 -1.9(7) . . . . ? O9 C9 C10 N1 0.5(7) . . . . ? C14 C9 C10 N1 179.2(5) . . . . ? O6 N1 C10 C11 -20.8(8) . . . . ? O5 N1 C10 C11 154.1(5) . . . . ? O6 N1 C10 C9 158.2(6) . . . . ? O5 N1 C10 C9 -26.9(8) . . . . ? C9 C10 C11 C12 1.0(8) . . . . ? N1 C10 C11 C12 -180.0(5) . . . . ? C10 C11 C12 C13 0.4(8) . . . . ? C10 C11 C12 C15 179.9(4) . . . . ? C11 C12 C13 C14 -1.1(8) . . . . ? C15 C12 C13 C14 179.5(5) . . . . ? O9 C9 C14 C13 179.8(4) . . . . ? C10 C9 C14 C13 1.2(7) . . . . ? C12 C13 C14 C9 0.2(8) . . . . ? Co1 O8 C15 O7 -4.1(4) 2_755 . . . ? Co1 O8 C15 C12 176.6(4) 2_755 . . . ? Co1 O7 C15 O8 4.3(5) 2_755 . . . ? Co1 O7 C15 C12 -176.4(4) 2_755 . . . ? C11 C12 C15 O8 169.3(5) . . . . ? C13 C12 C15 O8 -11.3(7) . . . . ? C11 C12 C15 O7 -10.0(7) . . . . ? C13 C12 C15 O7 169.4(5) . . . . ? C11 C12 C15 Co1 -49(4) . . . 2_755 ? C13 C12 C15 Co1 130(4) . . . 2_755 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H10D O8 0.85 2.06 2.887(6) 163.7 1_566 O12 H1W O5 0.85 2.20 2.856(5) 134.1 1_455 O12 H1W O9 0.85 2.35 3.040(5) 138.0 1_455 O12 H2W O7 0.85 2.05 2.830(5) 152.7 2_755 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.997 _refine_diff_density_min -1.433 _refine_diff_density_rms 0.103 # Attachment '- 2.cif' data_a _database_code_depnum_ccdc_archive 'CCDC 876087' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H64 Co3 N10 O20' _chemical_formula_weight 1638.18 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 P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 13.5752(16) _cell_length_b 10.2329(12) _cell_length_c 31.409(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.1560(10) _cell_angle_gamma 90.00 _cell_volume 4319.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4951 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 22.45 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.260 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1686 _exptl_absorpt_coefficient_mu 0.640 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8024 _exptl_absorpt_correction_T_max 0.8881 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 31834 _diffrn_reflns_av_R_equivalents 0.0533 _diffrn_reflns_av_sigmaI/netI 0.0503 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.50 _reflns_number_total 8042 _reflns_number_gt 5728 _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^)+(0.0631P)^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 8042 _refine_ls_number_parameters 501 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0670 _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.1171 _refine_ls_wR_factor_gt 0.1086 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _refine_ls_shift/su_max 0.005 _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 0.74044(2) 0.03327(3) 1.080980(11) 0.03039(12) Uani 1 1 d . . . Co2 Co 0.7500 0.09542(5) 0.7500 0.03856(16) Uani 1 2 d S . . O1 O 0.57510(16) 0.54769(19) 0.93438(6) 0.0512(6) Uani 1 1 d . . . O2 O 0.7706(2) 0.5789(3) 0.91696(9) 0.0854(9) Uani 1 1 d . . . O3 O 0.8380(2) 0.3887(3) 0.92013(12) 0.1180(13) Uani 1 1 d . . . O4 O 0.67601(16) 0.1078(2) 0.80408(6) 0.0503(5) Uani 1 1 d . . . O5 O 0.51062(19) 0.0965(3) 0.79365(9) 0.0821(8) Uani 1 1 d . . . O6 O 0.72351(13) 0.85429(17) 1.05122(6) 0.0370(4) Uani 1 1 d . . . O7 O 0.76476(18) 0.72553(19) 1.10820(7) 0.0612(6) Uani 1 1 d . . . O8 O 0.73932(13) 0.24428(17) 1.09332(6) 0.0375(4) Uani 1 1 d . . . O9 O 0.70083(13) 0.16344(17) 1.02835(6) 0.0371(4) Uani 1 1 d . . . O10 O 0.78542(14) -0.03874(19) 1.14297(6) 0.0442(5) Uani 1 1 d . . . H1W H 0.7417 -0.0204 1.1589 0.066 Uiso 1 1 d R . . H2W H 0.7891 -0.1177 1.1349 0.066 Uiso 1 1 d R . . N1 N 0.7668(2) 0.4618(3) 0.91196(10) 0.0651(8) Uani 1 1 d . . . N2 N 0.58380(15) 0.0318(2) 1.08723(7) 0.0365(5) Uani 1 1 d . . . N3 N -0.10599(15) 0.0363(2) 1.06891(8) 0.0377(6) Uani 1 1 d . . . N4 N 0.84103(18) -0.0576(2) 0.78393(8) 0.0422(6) Uani 1 1 d . . . N5 N 0.85260(18) -0.7504(2) 0.77869(8) 0.0439(6) Uani 1 1 d . . . C1 C 0.5813(2) 0.4485(3) 0.90550(9) 0.0436(7) Uani 1 1 d . . . C2 C 0.6714(2) 0.4029(3) 0.89443(9) 0.0460(7) Uani 1 1 d . . . C3 C 0.6738(2) 0.3013(3) 0.86553(9) 0.0473(8) Uani 1 1 d . . . H3 H 0.7348 0.2704 0.8595 0.057 Uiso 1 1 calc R . . C4 C 0.5869(2) 0.2450(3) 0.84546(9) 0.0438(7) Uani 1 1 d . . . C5 C 0.4978(2) 0.2909(4) 0.85615(10) 0.0582(9) Uani 1 1 d . . . H5 H 0.4384 0.2542 0.8432 0.070 Uiso 1 1 calc R . . C6 C 0.4956(3) 0.3908(3) 0.88591(10) 0.0595(9) Uani 1 1 d . . . H6 H 0.4346 0.4192 0.8927 0.071 Uiso 1 1 calc R . . C7 C 0.5906(3) 0.1405(3) 0.81177(10) 0.0505(8) Uani 1 1 d . . . C8 C 0.6237(2) 0.5294(3) 0.97634(9) 0.0381(7) Uani 1 1 d . . . C9 C 0.6521(2) 0.6401(3) 1.00027(9) 0.0377(7) Uani 1 1 d . . . H9 H 0.6398 0.7227 0.9883 0.045 Uiso 1 1 calc R . . C10 C 0.69880(19) 0.6271(2) 1.04213(9) 0.0335(6) Uani 1 1 d . . . C11 C 0.71647(19) 0.5031(2) 1.05962(9) 0.0349(6) Uani 1 1 d . . . H11 H 0.7475 0.4941 1.0878 0.042 Uiso 1 1 calc R . . C12 C 0.68833(19) 0.3930(2) 1.03542(9) 0.0326(6) Uani 1 1 d . . . C13 C 0.6408(2) 0.4058(3) 0.99342(9) 0.0370(6) Uani 1 1 d . . . H13 H 0.6207 0.3322 0.9771 0.044 Uiso 1 1 calc R . . C14 C 0.7315(2) 0.7443(3) 1.06945(10) 0.0380(7) Uani 1 1 d . . . C15 C 0.71023(18) 0.2602(2) 1.05346(9) 0.0317(6) Uani 1 1 d . . . C16 C 0.5441(2) 0.1041(3) 1.11528(11) 0.0573(9) Uani 1 1 d . . . H16 H 0.5870 0.1492 1.1359 0.069 Uiso 1 1 calc R . . C17 C 0.4438(2) 0.1169(4) 1.11588(11) 0.0620(10) Uani 1 1 d . . . H17 H 0.4205 0.1694 1.1365 0.074 Uiso 1 1 calc R . . C18 C 0.37750(19) 0.0517(3) 1.08594(9) 0.0395(7) Uani 1 1 d . . . C19 C 0.4185(2) -0.0228(3) 1.05684(10) 0.0512(8) Uani 1 1 d . . . H19 H 0.3774 -0.0689 1.0358 0.061 Uiso 1 1 calc R . . C20 C 0.5199(2) -0.0301(3) 1.05845(10) 0.0470(8) Uani 1 1 d . . . H20 H 0.5452 -0.0816 1.0381 0.056 Uiso 1 1 calc R . . C21 C 0.2671(2) 0.0616(4) 1.08716(10) 0.0546(9) Uani 1 1 d . . . H21A H 0.2516 0.0107 1.1114 0.066 Uiso 1 1 calc R . . H21B H 0.2515 0.1521 1.0926 0.066 Uiso 1 1 calc R . . C22 C 0.2007(2) 0.0179(4) 1.04819(11) 0.0611(10) Uani 1 1 d . . . H22A H 0.2174 -0.0712 1.0414 0.073 Uiso 1 1 calc R . . H22B H 0.2112 0.0728 1.0241 0.073 Uiso 1 1 calc R . . C23 C -0.0498(2) -0.0680(3) 1.07878(11) 0.0528(9) Uani 1 1 d . . . H23 H -0.0780 -0.1387 1.0912 0.063 Uiso 1 1 calc R . . C24 C 0.0476(2) -0.0785(4) 1.07187(11) 0.0572(9) Uani 1 1 d . . . H24 H 0.0826 -0.1555 1.0789 0.069 Uiso 1 1 calc R . . C25 C 0.0933(2) 0.0243(3) 1.05453(10) 0.0468(8) Uani 1 1 d . . . C26 C 0.0358(2) 0.1346(3) 1.04440(11) 0.0555(9) Uani 1 1 d . . . H26 H 0.0630 0.2075 1.0328 0.067 Uiso 1 1 calc R . . C27 C -0.0627(2) 0.1360(3) 1.05169(10) 0.0475(8) Uani 1 1 d . . . H27 H -0.1004 0.2105 1.0441 0.057 Uiso 1 1 calc R . . C28 C 0.7990(2) -0.1512(3) 0.80474(10) 0.0491(8) Uani 1 1 d . . . H28 H 0.7301 -0.1508 0.8030 0.059 Uiso 1 1 calc R . . C29 C 0.8506(3) -0.2480(3) 0.82851(10) 0.0526(8) Uani 1 1 d . . . H29 H 0.8167 -0.3115 0.8418 0.063 Uiso 1 1 calc R . . C30 C 0.9537(2) -0.2507(3) 0.83255(9) 0.0474(8) Uani 1 1 d . . . C31 C 0.9970(2) -0.1549(3) 0.81097(11) 0.0624(10) Uani 1 1 d . . . H31 H 1.0660 -0.1523 0.8126 0.075 Uiso 1 1 calc R . . C32 C 0.9404(2) -0.0627(3) 0.78705(11) 0.0562(9) Uani 1 1 d . . . H32 H 0.9726 -0.0007 0.7723 0.067 Uiso 1 1 calc R . . C33 C 1.0157(3) -0.3513(3) 0.85936(11) 0.0623(10) Uani 1 1 d . . . H33A H 0.9745 -0.3938 0.8781 0.075 Uiso 1 1 calc R . . H33B H 1.0693 -0.3070 0.8775 0.075 Uiso 1 1 calc R . . C34 C 1.0607(2) -0.4564(3) 0.83300(13) 0.0632(10) Uani 1 1 d . . . H34A H 1.0896 -0.4141 0.8100 0.076 Uiso 1 1 calc R . . H34B H 1.1141 -0.5001 0.8514 0.076 Uiso 1 1 calc R . . C35 C 0.8706(2) -0.6427(3) 0.75677(10) 0.0508(8) Uani 1 1 d . . . H35 H 0.8366 -0.6324 0.7291 0.061 Uiso 1 1 calc R . . C36 C 0.9360(2) -0.5470(3) 0.77278(11) 0.0549(9) Uani 1 1 d . . . H36 H 0.9458 -0.4747 0.7560 0.066 Uiso 1 1 calc R . . C37 C 0.9871(2) -0.5576(3) 0.81362(11) 0.0492(8) Uani 1 1 d . . . C38 C 0.9676(2) -0.6674(3) 0.83641(10) 0.0530(8) Uani 1 1 d . . . H38 H 0.9997 -0.6791 0.8643 0.064 Uiso 1 1 calc R . . C39 C 0.9014(2) -0.7593(3) 0.81834(9) 0.0489(8) Uani 1 1 d . . . H39 H 0.8899 -0.8319 0.8347 0.059 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 0.02295(18) 0.0264(2) 0.0415(2) -0.00071(16) 0.00375(15) -0.00021(14) Co2 0.0446(3) 0.0324(3) 0.0381(3) 0.000 0.0038(2) 0.000 O1 0.0708(15) 0.0420(12) 0.0377(12) -0.0026(9) -0.0028(10) 0.0204(10) O2 0.093(2) 0.0702(19) 0.097(2) -0.0141(16) 0.0265(17) -0.0279(16) O3 0.0557(18) 0.119(3) 0.169(3) -0.059(2) -0.0179(19) 0.0139(18) O4 0.0599(14) 0.0499(13) 0.0431(12) -0.0042(10) 0.0139(10) 0.0121(11) O5 0.0639(17) 0.107(2) 0.0749(18) -0.0461(16) 0.0092(14) -0.0096(15) O6 0.0372(10) 0.0252(10) 0.0487(12) -0.0009(9) 0.0071(9) 0.0004(8) O7 0.0973(18) 0.0330(12) 0.0468(14) -0.0010(10) -0.0127(12) -0.0048(11) O8 0.0387(11) 0.0308(10) 0.0412(12) 0.0009(9) -0.0008(9) 0.0001(8) O9 0.0397(11) 0.0258(10) 0.0446(11) -0.0044(9) 0.0021(9) 0.0005(8) O10 0.0440(11) 0.0436(12) 0.0442(12) -0.0008(9) 0.0041(9) -0.0005(9) N1 0.059(2) 0.069(2) 0.068(2) -0.0193(17) 0.0104(16) -0.0058(17) N2 0.0263(11) 0.0389(13) 0.0440(14) -0.0035(12) 0.0043(10) -0.0032(10) N3 0.0232(11) 0.0395(14) 0.0505(15) 0.0017(12) 0.0052(10) -0.0011(10) N4 0.0480(15) 0.0371(14) 0.0425(15) 0.0024(11) 0.0101(12) -0.0004(11) N5 0.0514(15) 0.0383(14) 0.0401(14) 0.0006(11) 0.0002(12) -0.0021(12) C1 0.059(2) 0.0408(18) 0.0306(16) 0.0005(13) 0.0049(14) 0.0123(15) C2 0.0487(18) 0.0477(18) 0.0404(18) -0.0026(15) 0.0023(14) -0.0013(15) C3 0.0471(18) 0.0515(19) 0.0447(18) -0.0034(15) 0.0115(14) 0.0088(15) C4 0.0490(18) 0.0498(19) 0.0321(16) -0.0026(14) 0.0043(14) 0.0021(15) C5 0.049(2) 0.076(2) 0.050(2) -0.0181(18) 0.0094(16) -0.0025(17) C6 0.050(2) 0.076(3) 0.053(2) -0.0152(18) 0.0076(16) 0.0130(18) C7 0.061(2) 0.054(2) 0.0369(18) -0.0056(15) 0.0094(16) 0.0028(17) C8 0.0404(16) 0.0384(16) 0.0355(16) -0.0004(14) 0.0050(13) 0.0076(13) C9 0.0456(17) 0.0265(15) 0.0424(17) 0.0021(13) 0.0110(13) 0.0068(12) C10 0.0350(15) 0.0230(14) 0.0437(17) -0.0011(12) 0.0100(13) -0.0006(11) C11 0.0334(14) 0.0329(16) 0.0381(16) -0.0017(12) 0.0036(12) 0.0020(12) C12 0.0307(14) 0.0271(15) 0.0411(16) -0.0025(12) 0.0090(12) 0.0009(11) C13 0.0393(15) 0.0315(15) 0.0399(17) -0.0059(13) 0.0044(13) 0.0035(12) C14 0.0342(15) 0.0292(16) 0.0511(19) -0.0003(14) 0.0079(13) -0.0006(12) C15 0.0236(13) 0.0262(14) 0.0455(17) -0.0013(13) 0.0061(12) -0.0001(11) C16 0.0313(16) 0.079(2) 0.061(2) -0.0304(19) 0.0051(15) -0.0068(16) C17 0.0321(16) 0.091(3) 0.064(2) -0.039(2) 0.0111(15) -0.0030(17) C18 0.0250(13) 0.0525(19) 0.0417(17) -0.0050(14) 0.0066(12) -0.0009(13) C19 0.0260(14) 0.066(2) 0.060(2) -0.0245(17) 0.0005(14) -0.0062(14) C20 0.0306(15) 0.0543(19) 0.056(2) -0.0195(16) 0.0050(14) 0.0012(14) C21 0.0278(15) 0.078(2) 0.059(2) -0.0150(18) 0.0074(14) -0.0014(15) C22 0.0241(15) 0.100(3) 0.060(2) -0.012(2) 0.0103(15) -0.0017(16) C23 0.0319(15) 0.0480(19) 0.080(2) 0.0165(17) 0.0152(15) 0.0059(14) C24 0.0306(16) 0.062(2) 0.080(3) 0.0051(19) 0.0104(16) 0.0110(15) C25 0.0232(14) 0.075(2) 0.0421(17) -0.0097(16) 0.0042(13) -0.0008(15) C26 0.0347(17) 0.057(2) 0.077(2) 0.0029(18) 0.0162(16) -0.0115(15) C27 0.0299(15) 0.0460(19) 0.067(2) 0.0019(16) 0.0093(14) -0.0007(13) C28 0.0497(18) 0.0453(19) 0.055(2) 0.0040(16) 0.0158(15) 0.0018(15) C29 0.067(2) 0.0405(18) 0.051(2) 0.0099(15) 0.0097(17) -0.0023(16) C30 0.062(2) 0.0333(17) 0.0425(18) -0.0037(14) -0.0061(15) -0.0031(15) C31 0.0455(19) 0.054(2) 0.084(3) 0.0151(19) -0.0016(18) -0.0018(16) C32 0.052(2) 0.0465(19) 0.070(2) 0.0186(17) 0.0069(17) -0.0042(16) C33 0.075(2) 0.042(2) 0.060(2) 0.0033(17) -0.0253(18) -0.0039(17) C34 0.0481(19) 0.043(2) 0.090(3) -0.0001(19) -0.0200(18) 0.0027(16) C35 0.058(2) 0.0472(19) 0.0438(18) 0.0048(15) -0.0033(15) -0.0058(16) C36 0.063(2) 0.0387(18) 0.060(2) 0.0076(16) -0.0008(17) -0.0063(16) C37 0.0431(17) 0.0355(17) 0.065(2) -0.0010(15) -0.0072(15) 0.0037(14) C38 0.058(2) 0.0427(19) 0.051(2) 0.0025(16) -0.0145(16) 0.0033(16) C39 0.060(2) 0.0408(18) 0.0436(19) 0.0020(14) -0.0017(16) -0.0010(15) _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 O6 2.0542(18) 1_545 ? Co1 O10 2.0903(19) . ? Co1 O9 2.1317(18) . ? Co1 N2 2.163(2) . ? Co1 N3 2.171(2) 1_655 ? Co1 O8 2.1942(18) . ? Co1 C15 2.491(3) . ? Co2 O4 2.096(2) . ? Co2 O4 2.096(2) 2_656 ? Co2 N4 2.178(2) 2_656 ? Co2 N4 2.178(2) . ? Co2 N5 2.210(2) 1_565 ? Co2 N5 2.210(2) 2_666 ? O1 C1 1.372(3) . ? O1 C8 1.401(3) . ? O2 N1 1.209(4) . ? O3 N1 1.221(4) . ? O4 C7 1.263(4) . ? O5 C7 1.237(4) . ? O6 C14 1.261(3) . ? O6 Co1 2.0542(18) 1_565 ? O7 C14 1.251(3) . ? O8 C15 1.269(3) . ? O9 C15 1.261(3) . ? O10 H1W 0.8500 . ? O10 H2W 0.8499 . ? N1 C2 1.463(4) . ? N2 C20 1.322(3) . ? N2 C16 1.322(4) . ? N3 C23 1.323(4) . ? N3 C27 1.330(4) . ? N3 Co1 2.171(2) 1_455 ? N4 C28 1.332(4) . ? N4 C32 1.340(4) . ? N5 C39 1.328(3) . ? N5 C35 1.340(4) . ? N5 Co2 2.210(2) 1_545 ? C1 C6 1.371(4) . ? C1 C2 1.398(4) . ? C2 C3 1.384(4) . ? C3 C4 1.382(4) . ? C3 H3 0.9300 . ? C4 C5 1.382(4) . ? C4 C7 1.510(4) . ? C5 C6 1.389(4) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C13 1.380(4) . ? C8 C9 1.384(4) . ? C9 C10 1.383(4) . ? C9 H9 0.9300 . ? C10 C11 1.391(4) . ? C10 C14 1.504(4) . ? C11 C12 1.382(4) . ? C11 H11 0.9300 . ? C12 C13 1.390(4) . ? C12 C15 1.486(4) . ? C13 H13 0.9300 . ? C16 C17 1.371(4) . ? C16 H16 0.9300 . ? C17 C18 1.378(4) . ? C17 H17 0.9300 . ? C18 C19 1.368(4) . ? C18 C21 1.508(4) . ? C19 C20 1.372(4) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.482(4) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C25 1.502(4) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.373(4) . ? C23 H23 0.9300 . ? C24 C25 1.373(5) . ? C24 H24 0.9300 . ? C25 C26 1.383(4) . ? C26 C27 1.388(4) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.372(4) . ? C28 H28 0.9300 . ? C29 C30 1.387(4) . ? C29 H29 0.9300 . ? C30 C31 1.371(4) . ? C30 C33 1.509(4) . ? C31 C32 1.372(4) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.536(5) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C37 1.506(4) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.369(4) . ? C35 H35 0.9300 . ? C36 C37 1.373(4) . ? C36 H36 0.9300 . ? C37 C38 1.378(4) . ? C38 C39 1.367(4) . ? C38 H38 0.9300 . ? C39 H39 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 O6 Co1 O10 96.23(8) 1_545 . ? O6 Co1 O9 101.81(7) 1_545 . ? O10 Co1 O9 161.96(7) . . ? O6 Co1 N2 89.27(8) 1_545 . ? O10 Co1 N2 94.25(8) . . ? O9 Co1 N2 86.08(8) . . ? O6 Co1 N3 88.94(8) 1_545 1_655 ? O10 Co1 N3 90.39(8) . 1_655 ? O9 Co1 N3 89.91(8) . 1_655 ? N2 Co1 N3 175.18(9) . 1_655 ? O6 Co1 O8 162.67(7) 1_545 . ? O10 Co1 O8 101.00(7) . . ? O9 Co1 O8 60.98(7) . . ? N2 Co1 O8 87.65(8) . . ? N3 Co1 O8 92.74(8) 1_655 . ? O6 Co1 C15 132.14(9) 1_545 . ? O10 Co1 C15 131.58(9) . . ? O9 Co1 C15 30.41(8) . . ? N2 Co1 C15 85.54(8) . . ? N3 Co1 C15 92.35(8) 1_655 . ? O8 Co1 C15 30.59(7) . . ? O4 Co2 O4 173.06(12) . 2_656 ? O4 Co2 N4 97.83(9) . 2_656 ? O4 Co2 N4 87.18(8) 2_656 2_656 ? O4 Co2 N4 87.18(8) . . ? O4 Co2 N4 97.83(9) 2_656 . ? N4 Co2 N4 88.01(13) 2_656 . ? O4 Co2 N5 88.46(9) . 1_565 ? O4 Co2 N5 86.59(9) 2_656 1_565 ? N4 Co2 N5 173.70(9) 2_656 1_565 ? N4 Co2 N5 91.88(9) . 1_565 ? O4 Co2 N5 86.59(8) . 2_666 ? O4 Co2 N5 88.46(9) 2_656 2_666 ? N4 Co2 N5 91.88(9) 2_656 2_666 ? N4 Co2 N5 173.70(9) . 2_666 ? N5 Co2 N5 88.92(12) 1_565 2_666 ? C1 O1 C8 117.3(2) . . ? C7 O4 Co2 136.9(2) . . ? C14 O6 Co1 126.35(18) . 1_565 ? C15 O8 Co1 87.77(15) . . ? C15 O9 Co1 90.77(16) . . ? Co1 O10 H1W 109.6 . . ? Co1 O10 H2W 94.5 . . ? H1W O10 H2W 117.4 . . ? O2 N1 O3 124.2(3) . . ? O2 N1 C2 118.5(3) . . ? O3 N1 C2 117.4(3) . . ? C20 N2 C16 115.7(2) . . ? C20 N2 Co1 119.91(19) . . ? C16 N2 Co1 123.74(19) . . ? C23 N3 C27 116.1(2) . . ? C23 N3 Co1 118.93(19) . 1_455 ? C27 N3 Co1 124.93(19) . 1_455 ? C28 N4 C32 115.7(3) . . ? C28 N4 Co2 120.3(2) . . ? C32 N4 Co2 124.0(2) . . ? C39 N5 C35 115.8(3) . . ? C39 N5 Co2 122.4(2) . 1_545 ? C35 N5 Co2 121.85(19) . 1_545 ? C6 C1 O1 119.2(3) . . ? C6 C1 C2 117.5(3) . . ? O1 C1 C2 123.3(3) . . ? C3 C2 C1 121.1(3) . . ? C3 C2 N1 117.0(3) . . ? C1 C2 N1 121.9(3) . . ? C4 C3 C2 120.9(3) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C5 C4 C3 117.8(3) . . ? C5 C4 C7 121.9(3) . . ? C3 C4 C7 120.2(3) . . ? C4 C5 C6 121.2(3) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C1 C6 C5 121.4(3) . . ? C1 C6 H6 119.3 . . ? C5 C6 H6 119.3 . . ? O5 C7 O4 125.8(3) . . ? O5 C7 C4 117.8(3) . . ? O4 C7 C4 116.4(3) . . ? C13 C8 C9 121.4(3) . . ? C13 C8 O1 121.3(2) . . ? C9 C8 O1 117.3(2) . . ? C10 C9 C8 119.5(2) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 C11 119.6(2) . . ? C9 C10 C14 121.6(2) . . ? C11 C10 C14 118.8(2) . . ? C12 C11 C10 120.5(3) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 120.0(2) . . ? C11 C12 C15 120.7(2) . . ? C13 C12 C15 119.3(2) . . ? C8 C13 C12 119.0(3) . . ? C8 C13 H13 120.5 . . ? C12 C13 H13 120.5 . . ? O7 C14 O6 125.1(3) . . ? O7 C14 C10 118.0(2) . . ? O6 C14 C10 116.9(3) . . ? O9 C15 O8 120.4(2) . . ? O9 C15 C12 118.8(2) . . ? O8 C15 C12 120.8(2) . . ? O9 C15 Co1 58.82(13) . . ? O8 C15 Co1 61.65(13) . . ? C12 C15 Co1 177.2(2) . . ? N2 C16 C17 124.2(3) . . ? N2 C16 H16 117.9 . . ? C17 C16 H16 117.9 . . ? C16 C17 C18 119.9(3) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C19 C18 C17 116.0(3) . . ? C19 C18 C21 123.7(3) . . ? C17 C18 C21 120.3(3) . . ? C18 C19 C20 120.5(3) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? N2 C20 C19 123.8(3) . . ? N2 C20 H20 118.1 . . ? C19 C20 H20 118.1 . . ? C22 C21 C18 116.6(3) . . ? C22 C21 H21A 108.1 . . ? C18 C21 H21A 108.1 . . ? C22 C21 H21B 108.1 . . ? C18 C21 H21B 108.1 . . ? H21A C21 H21B 107.3 . . ? C21 C22 C25 111.4(3) . . ? C21 C22 H22A 109.3 . . ? C25 C22 H22A 109.3 . . ? C21 C22 H22B 109.3 . . ? C25 C22 H22B 109.3 . . ? H22A C22 H22B 108.0 . . ? N3 C23 C24 124.2(3) . . ? N3 C23 H23 117.9 . . ? C24 C23 H23 117.9 . . ? C25 C24 C23 120.1(3) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C26 116.4(3) . . ? C24 C25 C22 121.4(3) . . ? C26 C25 C22 122.1(3) . . ? C25 C26 C27 119.7(3) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? N3 C27 C26 123.4(3) . . ? N3 C27 H27 118.3 . . ? C26 C27 H27 118.3 . . ? N4 C28 C29 124.4(3) . . ? N4 C28 H28 117.8 . . ? C29 C28 H28 117.8 . . ? C28 C29 C30 119.6(3) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? C31 C30 C29 116.0(3) . . ? C31 C30 C33 121.3(3) . . ? C29 C30 C33 122.7(3) . . ? C30 C31 C32 121.1(3) . . ? C30 C31 H31 119.5 . . ? C32 C31 H31 119.5 . . ? N4 C32 C31 123.1(3) . . ? N4 C32 H32 118.4 . . ? C31 C32 H32 118.4 . . ? C30 C33 C34 114.2(3) . . ? C30 C33 H33A 108.7 . . ? C34 C33 H33A 108.7 . . ? C30 C33 H33B 108.7 . . ? C34 C33 H33B 108.7 . . ? H33A C33 H33B 107.6 . . ? C37 C34 C33 114.0(3) . . ? C37 C34 H34A 108.7 . . ? C33 C34 H34A 108.7 . . ? C37 C34 H34B 108.7 . . ? C33 C34 H34B 108.7 . . ? H34A C34 H34B 107.6 . . ? N5 C35 C36 123.7(3) . . ? N5 C35 H35 118.1 . . ? C36 C35 H35 118.1 . . ? C35 C36 C37 120.1(3) . . ? C35 C36 H36 119.9 . . ? C37 C36 H36 119.9 . . ? C36 C37 C38 116.1(3) . . ? C36 C37 C34 122.8(3) . . ? C38 C37 C34 121.1(3) . . ? C39 C38 C37 120.6(3) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? N5 C39 C38 123.6(3) . . ? N5 C39 H39 118.2 . . ? C38 C39 H39 118.2 . . ? 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 O4 Co2 O4 C7 71.1(3) 2_656 . . . ? N4 Co2 O4 C7 -64.9(3) 2_656 . . . ? N4 Co2 O4 C7 -152.5(3) . . . . ? N5 Co2 O4 C7 115.6(3) 1_565 . . . ? N5 Co2 O4 C7 26.6(3) 2_666 . . . ? O6 Co1 O8 C15 -5.2(3) 1_545 . . . ? O10 Co1 O8 C15 -179.08(14) . . . . ? O9 Co1 O8 C15 1.61(14) . . . . ? N2 Co1 O8 C15 -85.20(15) . . . . ? N3 Co1 O8 C15 89.99(15) 1_655 . . . ? O6 Co1 O9 C15 176.30(14) 1_545 . . . ? O10 Co1 O9 C15 -3.8(3) . . . . ? N2 Co1 O9 C15 87.87(15) . . . . ? N3 Co1 O9 C15 -94.80(15) 1_655 . . . ? O8 Co1 O9 C15 -1.62(14) . . . . ? O6 Co1 N2 C20 -29.7(2) 1_545 . . . ? O10 Co1 N2 C20 -125.9(2) . . . . ? O9 Co1 N2 C20 72.1(2) . . . . ? N3 Co1 N2 C20 38.5(11) 1_655 . . . ? O8 Co1 N2 C20 133.2(2) . . . . ? C15 Co1 N2 C20 102.6(2) . . . . ? O6 Co1 N2 C16 159.6(3) 1_545 . . . ? O10 Co1 N2 C16 63.4(3) . . . . ? O9 Co1 N2 C16 -98.5(3) . . . . ? N3 Co1 N2 C16 -132.2(10) 1_655 . . . ? O8 Co1 N2 C16 -37.5(3) . . . . ? C15 Co1 N2 C16 -68.1(3) . . . . ? O4 Co2 N4 C28 44.3(2) . . . . ? O4 Co2 N4 C28 -140.5(2) 2_656 . . . ? N4 Co2 N4 C28 -53.6(2) 2_656 . . . ? N5 Co2 N4 C28 132.7(2) 1_565 . . . ? N5 Co2 N4 C28 35.5(9) 2_666 . . . ? O4 Co2 N4 C32 -132.9(3) . . . . ? O4 Co2 N4 C32 42.3(3) 2_656 . . . ? N4 Co2 N4 C32 129.2(3) 2_656 . . . ? N5 Co2 N4 C32 -44.5(3) 1_565 . . . ? N5 Co2 N4 C32 -141.7(8) 2_666 . . . ? C8 O1 C1 C6 120.9(3) . . . . ? C8 O1 C1 C2 -59.7(4) . . . . ? C6 C1 C2 C3 -1.5(5) . . . . ? O1 C1 C2 C3 179.1(3) . . . . ? C6 C1 C2 N1 177.1(3) . . . . ? O1 C1 C2 N1 -2.2(5) . . . . ? O2 N1 C2 C3 141.1(3) . . . . ? O3 N1 C2 C3 -38.1(5) . . . . ? O2 N1 C2 C1 -37.6(5) . . . . ? O3 N1 C2 C1 143.2(4) . . . . ? C1 C2 C3 C4 2.5(5) . . . . ? N1 C2 C3 C4 -176.2(3) . . . . ? C2 C3 C4 C5 -1.9(5) . . . . ? C2 C3 C4 C7 175.8(3) . . . . ? C3 C4 C5 C6 0.4(5) . . . . ? C7 C4 C5 C6 -177.3(3) . . . . ? O1 C1 C6 C5 179.4(3) . . . . ? C2 C1 C6 C5 0.0(5) . . . . ? C4 C5 C6 C1 0.6(5) . . . . ? Co2 O4 C7 O5 53.2(5) . . . . ? Co2 O4 C7 C4 -125.3(3) . . . . ? C5 C4 C7 O5 0.1(5) . . . . ? C3 C4 C7 O5 -177.5(3) . . . . ? C5 C4 C7 O4 178.8(3) . . . . ? C3 C4 C7 O4 1.2(4) . . . . ? C1 O1 C8 C13 -26.2(4) . . . . ? C1 O1 C8 C9 155.1(3) . . . . ? C13 C8 C9 C10 0.2(4) . . . . ? O1 C8 C9 C10 178.9(2) . . . . ? C8 C9 C10 C11 -0.1(4) . . . . ? C8 C9 C10 C14 179.7(2) . . . . ? C9 C10 C11 C12 0.4(4) . . . . ? C14 C10 C11 C12 -179.4(2) . . . . ? C10 C11 C12 C13 -0.8(4) . . . . ? C10 C11 C12 C15 177.8(2) . . . . ? C9 C8 C13 C12 -0.6(4) . . . . ? O1 C8 C13 C12 -179.3(2) . . . . ? C11 C12 C13 C8 0.9(4) . . . . ? C15 C12 C13 C8 -177.8(2) . . . . ? Co1 O6 C14 O7 -10.6(4) 1_565 . . . ? Co1 O6 C14 C10 169.73(16) 1_565 . . . ? C9 C10 C14 O7 173.4(3) . . . . ? C11 C10 C14 O7 -6.7(4) . . . . ? C9 C10 C14 O6 -6.9(4) . . . . ? C11 C10 C14 O6 173.0(2) . . . . ? Co1 O9 C15 O8 2.8(2) . . . . ? Co1 O9 C15 C12 -178.2(2) . . . . ? Co1 O8 C15 O9 -2.8(2) . . . . ? Co1 O8 C15 C12 178.3(2) . . . . ? C11 C12 C15 O9 -166.8(2) . . . . ? C13 C12 C15 O9 11.9(4) . . . . ? C11 C12 C15 O8 12.2(4) . . . . ? C13 C12 C15 O8 -169.1(2) . . . . ? C11 C12 C15 Co1 160(4) . . . . ? C13 C12 C15 Co1 -21(4) . . . . ? O6 Co1 C15 O9 -4.89(19) 1_545 . . . ? O10 Co1 C15 O9 178.43(13) . . . . ? N2 Co1 C15 O9 -89.85(15) . . . . ? N3 Co1 C15 O9 85.81(15) 1_655 . . . ? O8 Co1 C15 O9 177.2(2) . . . . ? O6 Co1 C15 O8 177.90(13) 1_545 . . . ? O10 Co1 C15 O8 1.21(19) . . . . ? O9 Co1 C15 O8 -177.2(2) . . . . ? N2 Co1 C15 O8 92.94(15) . . . . ? N3 Co1 C15 O8 -91.40(15) 1_655 . . . ? O6 Co1 C15 C12 29(4) 1_545 . . . ? O10 Co1 C15 C12 -147(4) . . . . ? O9 Co1 C15 C12 34(4) . . . . ? N2 Co1 C15 C12 -56(4) . . . . ? N3 Co1 C15 C12 120(4) 1_655 . . . ? O8 Co1 C15 C12 -149(4) . . . . ? C20 N2 C16 C17 0.2(5) . . . . ? Co1 N2 C16 C17 171.2(3) . . . . ? N2 C16 C17 C18 0.1(6) . . . . ? C16 C17 C18 C19 -0.2(5) . . . . ? C16 C17 C18 C21 178.1(3) . . . . ? C17 C18 C19 C20 0.1(5) . . . . ? C21 C18 C19 C20 -178.1(3) . . . . ? C16 N2 C20 C19 -0.3(5) . . . . ? Co1 N2 C20 C19 -171.7(3) . . . . ? C18 C19 C20 N2 0.1(5) . . . . ? C19 C18 C21 C22 -16.9(5) . . . . ? C17 C18 C21 C22 164.9(3) . . . . ? C18 C21 C22 C25 176.2(3) . . . . ? C27 N3 C23 C24 -0.8(5) . . . . ? Co1 N3 C23 C24 178.7(3) 1_455 . . . ? N3 C23 C24 C25 1.5(6) . . . . ? C23 C24 C25 C26 -0.8(5) . . . . ? C23 C24 C25 C22 177.5(3) . . . . ? C21 C22 C25 C24 -87.8(4) . . . . ? C21 C22 C25 C26 90.4(4) . . . . ? C24 C25 C26 C27 -0.5(5) . . . . ? C22 C25 C26 C27 -178.8(3) . . . . ? C23 N3 C27 C26 -0.6(5) . . . . ? Co1 N3 C27 C26 -180.0(2) 1_455 . . . ? C25 C26 C27 N3 1.2(5) . . . . ? C32 N4 C28 C29 0.4(5) . . . . ? Co2 N4 C28 C29 -177.0(2) . . . . ? N4 C28 C29 C30 1.2(5) . . . . ? C28 C29 C30 C31 -1.5(4) . . . . ? C28 C29 C30 C33 177.9(3) . . . . ? C29 C30 C31 C32 0.1(5) . . . . ? C33 C30 C31 C32 -179.2(3) . . . . ? C28 N4 C32 C31 -1.9(5) . . . . ? Co2 N4 C32 C31 175.5(3) . . . . ? C30 C31 C32 N4 1.6(6) . . . . ? C31 C30 C33 C34 -74.3(4) . . . . ? C29 C30 C33 C34 106.4(4) . . . . ? C30 C33 C34 C37 -75.5(4) . . . . ? C39 N5 C35 C36 1.3(5) . . . . ? Co2 N5 C35 C36 -177.7(3) 1_545 . . . ? N5 C35 C36 C37 -0.6(5) . . . . ? C35 C36 C37 C38 -0.4(5) . . . . ? C35 C36 C37 C34 179.4(3) . . . . ? C33 C34 C37 C36 93.0(4) . . . . ? C33 C34 C37 C38 -87.1(4) . . . . ? C36 C37 C38 C39 0.6(5) . . . . ? C34 C37 C38 C39 -179.3(3) . . . . ? C35 N5 C39 C38 -1.1(5) . . . . ? Co2 N5 C39 C38 177.9(2) 1_545 . . . ? C37 C38 C39 N5 0.2(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H2W O7 0.85 1.82 2.646(3) 163.9 1_545 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.331 _refine_diff_density_min -0.463 _refine_diff_density_rms 0.062 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 0.750 0.061 0.250 352.6 23.2 2 0.250 -0.103 0.750 352.5 22.9 3 0.500 0.500 0.500 92.2 9.5 4 0.000 0.500 1.000 92.2 9.4 5 0.250 0.395 0.250 8.3 0.6 6 0.750 0.604 0.750 8.4 0.6 _platon_squeeze_details ; ? ;