# Supplementary Material (ESI) for Metallomics # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Metallomics _journal_coden_cambridge 1400 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_address ;Department of Inorganic and Physical Chemistry Indian Institute of Science Bangalore 560 012. INDIA ; _publ_contact_author_email arc@ipc.iisc.ernet.in _publ_contact_author_fax 91-080-23600683 _publ_contact_author_phone 91-080-22932533 _publ_contact_author_name 'Prof. A. R. Chakravarty' _publ_author_name A.Chakravarty data_mmarc1 _database_code_depnum_ccdc_archive 'CCDC 784340' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45 H59 Co N3 O5.50' _chemical_formula_sum 'C45 H59 Co N3 O5.50' _chemical_formula_weight 788.88 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 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.205(4) _cell_length_b 16.068(4) _cell_length_c 21.477(6) _cell_angle_alpha 90.00 _cell_angle_beta 105.504(10) _cell_angle_gamma 90.00 _cell_volume 4391(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1684 _exptl_absorpt_coefficient_mu 0.437 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.896 _exptl_absorpt_correction_T_max 0.920 _exptl_absorpt_process_details SADABS(Sheldrick,1997) _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD Area Detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 0.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31325 _diffrn_reflns_av_R_equivalents 0.2353 _diffrn_reflns_av_sigmaI/netI 0.2559 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 25.29 _reflns_number_total 7922 _reflns_number_gt 2954 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart' _computing_cell_refinement 'Bruker Smart' _computing_data_reduction 'Bruker Saint' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.1599P)^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 7922 _refine_ls_number_parameters 460 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.2535 _refine_ls_R_factor_gt 0.1025 _refine_ls_wR_factor_ref 0.3310 _refine_ls_wR_factor_gt 0.2441 _refine_ls_goodness_of_fit_ref 0.954 _refine_ls_restrained_S_all 0.954 _refine_ls_shift/su_max 0.010 _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 0.81524(9) 0.24630(7) 0.27843(6) 0.0323(4) Uani 1 1 d . . . O1 O 0.7292(4) 0.1519(3) 0.2795(3) 0.0364(14) Uani 1 1 d . . . O2 O 0.9055(4) 0.3403(3) 0.2769(3) 0.0384(15) Uani 1 1 d . . . O3 O 0.8188(5) 0.2182(3) 0.1933(3) 0.0391(15) Uani 1 1 d . . . O4 O 0.7124(6) 0.1919(5) 0.0948(4) 0.070(2) Uani 1 1 d . . . O5 O 0.558(2) 0.0382(19) 0.0642(15) 0.224(14) Uiso 0.50 1 d PD . . N1 N 0.8317(5) 0.2638(4) 0.3721(3) 0.0341(17) Uani 1 1 d . . . N2 N 0.9374(5) 0.1754(4) 0.3105(4) 0.0353(18) Uani 1 1 d . . . N3 N 0.6822(5) 0.3032(4) 0.2348(3) 0.0350(18) Uani 1 1 d . . . C1 C 0.7859(7) 0.3165(5) 0.4041(5) 0.042(2) Uani 1 1 d . . . H1 H 0.7404 0.3567 0.3809 0.051 Uiso 1 1 calc R . . C2 C 0.8035(8) 0.3135(6) 0.4707(5) 0.058(3) Uani 1 1 d . . . H2 H 0.7693 0.3517 0.4905 0.069 Uiso 1 1 calc R . . C3 C 0.8687(8) 0.2569(7) 0.5079(5) 0.059(3) Uani 1 1 d . . . H3 H 0.8785 0.2545 0.5524 0.071 Uiso 1 1 calc R . . C4 C 0.9214(8) 0.2014(6) 0.4754(5) 0.050(3) Uani 1 1 d . . . C5 C 0.9982(8) 0.1427(6) 0.5078(5) 0.055(3) Uani 1 1 d . . . H5 H 1.0109 0.1359 0.5522 0.066 Uiso 1 1 calc R . . C6 C 1.0531(8) 0.0968(6) 0.4756(5) 0.054(3) Uani 1 1 d . . . H6 H 1.1024 0.0587 0.4980 0.065 Uiso 1 1 calc R . . C7 C 1.0370(6) 0.1058(5) 0.4077(5) 0.038(2) Uani 1 1 d . . . C8 C 1.0915(8) 0.0621(6) 0.3701(6) 0.055(3) Uani 1 1 d . . . H8 H 1.1411 0.0222 0.3892 0.066 Uiso 1 1 calc R . . C9 C 1.0719(7) 0.0781(6) 0.3065(6) 0.055(3) Uani 1 1 d . . . H9 H 1.1101 0.0511 0.2819 0.066 Uiso 1 1 calc R . . C10 C 0.9930(7) 0.1362(5) 0.2774(5) 0.045(2) Uani 1 1 d . . . H10 H 0.9801 0.1469 0.2334 0.054 Uiso 1 1 calc R . . C11 C 0.9595(6) 0.1614(5) 0.3753(4) 0.032(2) Uani 1 1 d . . . C12 C 0.9010(7) 0.2094(5) 0.4080(4) 0.036(2) Uani 1 1 d . . . C13 C 0.6532(7) 0.1573(5) 0.3094(4) 0.041(2) Uani 1 1 d . . . C14 C 0.6260(7) 0.0849(5) 0.3410(5) 0.040(2) Uani 1 1 d . . . C15 C 0.5534(7) 0.0931(6) 0.3774(5) 0.049(3) Uani 1 1 d . . . H15 H 0.5388 0.0470 0.3997 0.058 Uiso 1 1 calc R . . C16 C 0.5024(7) 0.1677(6) 0.3817(5) 0.050(3) Uani 1 1 d . . . C17 C 0.5230(7) 0.2344(5) 0.3475(5) 0.045(3) Uani 1 1 d . . . H17 H 0.4881 0.2843 0.3492 0.054 Uiso 1 1 calc R . . C18 C 0.5938(7) 0.2303(5) 0.3105(5) 0.040(2) Uani 1 1 d . . . C19 C 0.6730(7) -0.0013(5) 0.3331(5) 0.049(3) Uani 1 1 d . . . C20 C 0.6334(9) -0.0687(6) 0.3711(6) 0.070(3) Uani 1 1 d . . . H20A H 0.6340 -0.0477 0.4130 0.105 Uiso 1 1 calc R . . H20B H 0.6783 -0.1166 0.3757 0.105 Uiso 1 1 calc R . . H20C H 0.5630 -0.0841 0.3483 0.105 Uiso 1 1 calc R . . C21 C 0.6400(9) -0.0248(6) 0.2620(6) 0.070(3) Uani 1 1 d . . . H21A H 0.5648 -0.0230 0.2465 0.104 Uiso 1 1 calc R . . H21B H 0.6643 -0.0800 0.2567 0.104 Uiso 1 1 calc R . . H21C H 0.6702 0.0138 0.2378 0.104 Uiso 1 1 calc R . . C22 C 0.7943(8) 0.0003(6) 0.3548(6) 0.076(4) Uani 1 1 d . . . H22A H 0.8200 0.0360 0.3266 0.114 Uiso 1 1 calc R . . H22B H 0.8208 -0.0550 0.3529 0.114 Uiso 1 1 calc R . . H22C H 0.8174 0.0209 0.3982 0.114 Uiso 1 1 calc R . . C23 C 0.4288(15) 0.1767(11) 0.4244(10) 0.139(3) Uani 1 1 d . . . C24 C 0.4968(13) 0.1754(10) 0.4984(9) 0.139(3) Uani 1 1 d . . . H24A H 0.5205 0.2308 0.5116 0.208 Uiso 1 1 calc R . . H24B H 0.5564 0.1395 0.5029 0.208 Uiso 1 1 calc R . . H24C H 0.4542 0.1553 0.5251 0.208 Uiso 1 1 calc R . . C25 C 0.3532(13) 0.2389(9) 0.4081(10) 0.139(3) Uani 1 1 d . . . H25A H 0.3742 0.2854 0.4367 0.208 Uiso 1 1 calc R . . H25B H 0.2871 0.2178 0.4120 0.208 Uiso 1 1 calc R . . H25C H 0.3460 0.2564 0.3644 0.208 Uiso 1 1 calc R . . C26 C 0.3672(13) 0.0932(10) 0.4267(9) 0.139(3) Uani 1 1 d . . . H26A H 0.3179 0.1015 0.4519 0.208 Uiso 1 1 calc R . . H26B H 0.4159 0.0502 0.4460 0.208 Uiso 1 1 calc R . . H26C H 0.3301 0.0771 0.3836 0.208 Uiso 1 1 calc R . . C27 C 0.6039(7) 0.3075(5) 0.2710(4) 0.039(2) Uani 1 1 d . . . H27A H 0.5361 0.3182 0.2408 0.047 Uiso 1 1 calc R . . H27B H 0.6203 0.3547 0.3001 0.047 Uiso 1 1 calc R . . C28 C 0.7055(7) 0.3882(5) 0.2135(4) 0.041(2) Uani 1 1 d . . . H28A H 0.7419 0.3824 0.1800 0.049 Uiso 1 1 calc R . . H28B H 0.6396 0.4166 0.1947 0.049 Uiso 1 1 calc R . . C29 C 0.7706(7) 0.4408(5) 0.2665(4) 0.039(2) Uani 1 1 d . . . C30 C 0.8742(7) 0.4132(5) 0.2951(4) 0.035(2) Uani 1 1 d . . . C31 C 0.9420(7) 0.4656(5) 0.3406(5) 0.040(2) Uani 1 1 d . . . C32 C 0.9017(7) 0.5429(5) 0.3561(5) 0.044(2) Uani 1 1 d . . . H32 H 0.9460 0.5782 0.3856 0.052 Uiso 1 1 calc R . . C33 C 0.7980(8) 0.5674(5) 0.3284(5) 0.048(3) Uani 1 1 d . . . C34 C 0.7335(7) 0.5148(5) 0.2835(4) 0.039(2) Uani 1 1 d . . . H34 H 0.6641 0.5300 0.2645 0.047 Uiso 1 1 calc R . . C35 C 1.0608(8) 0.4437(5) 0.3692(5) 0.049(3) Uani 1 1 d . . . C36 C 1.1143(8) 0.4377(8) 0.3175(6) 0.082(4) Uani 1 1 d . . . H36A H 1.1127 0.4908 0.2969 0.123 Uiso 1 1 calc R . . H36B H 1.0793 0.3972 0.2862 0.123 Uiso 1 1 calc R . . H36C H 1.1860 0.4210 0.3356 0.123 Uiso 1 1 calc R . . C37 C 1.1178(9) 0.5115(7) 0.4173(7) 0.084(4) Uani 1 1 d . . . H37A H 1.1900 0.4959 0.4351 0.126 Uiso 1 1 calc R . . H37B H 1.0842 0.5170 0.4516 0.126 Uiso 1 1 calc R . . H37C H 1.1147 0.5637 0.3951 0.126 Uiso 1 1 calc R . . C38 C 1.0700(7) 0.3627(6) 0.4085(6) 0.067(3) Uani 1 1 d . . . H38A H 1.0380 0.3180 0.3805 0.101 Uiso 1 1 calc R . . H38B H 1.0348 0.3694 0.4420 0.101 Uiso 1 1 calc R . . H38C H 1.1427 0.3503 0.4276 0.101 Uiso 1 1 calc R . . C39 C 0.7607(15) 0.6504(11) 0.3470(11) 0.139(3) Uani 1 1 d . . . C40 C 0.8005(13) 0.6654(10) 0.4180(9) 0.139(3) Uani 1 1 d . . . H40A H 0.8747 0.6547 0.4316 0.208 Uiso 1 1 calc R . . H40B H 0.7650 0.6290 0.4406 0.208 Uiso 1 1 calc R . . H40C H 0.7874 0.7222 0.4273 0.208 Uiso 1 1 calc R . . C41 C 0.8121(14) 0.7181(10) 0.3218(9) 0.139(3) Uani 1 1 d . . . H41A H 0.7847 0.7210 0.2757 0.208 Uiso 1 1 calc R . . H41B H 0.8864 0.7080 0.3325 0.208 Uiso 1 1 calc R . . H41C H 0.7989 0.7697 0.3407 0.208 Uiso 1 1 calc R . . C42 C 0.6451(13) 0.6610(9) 0.3241(9) 0.139(3) Uani 1 1 d . . . H42A H 0.6239 0.7062 0.3471 0.208 Uiso 1 1 calc R . . H42B H 0.6111 0.6107 0.3319 0.208 Uiso 1 1 calc R . . H42C H 0.6254 0.6730 0.2787 0.208 Uiso 1 1 calc R . . C43 C 0.6395(7) 0.2517(6) 0.1743(4) 0.043(2) Uani 1 1 d . . . H43A H 0.5977 0.2062 0.1838 0.052 Uiso 1 1 calc R . . H43B H 0.5941 0.2861 0.1412 0.052 Uiso 1 1 calc R . . C44 C 0.7263(8) 0.2176(6) 0.1497(5) 0.045(2) Uani 1 1 d . . . C45 C 0.418(3) -0.0568(19) 0.0623(16) 0.133(12) Uiso 0.50 1 d PD . . C46 C 0.483(2) -0.0076(15) 0.0210(11) 0.077(7) Uiso 0.50 1 d PD . . OW1 O 0.9521(8) 0.3499(6) 0.1558(5) 0.127(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0329(7) 0.0312(6) 0.0328(7) 0.0012(6) 0.0088(5) 0.0003(5) O1 0.029(3) 0.037(3) 0.044(4) 0.001(3) 0.012(3) -0.005(3) O2 0.035(3) 0.035(3) 0.047(4) 0.000(3) 0.014(3) 0.000(3) O3 0.047(4) 0.038(3) 0.035(4) -0.003(3) 0.017(4) -0.002(3) O4 0.073(5) 0.100(6) 0.033(5) -0.022(4) 0.008(4) -0.008(4) N1 0.038(4) 0.036(4) 0.031(4) 0.004(3) 0.014(4) 0.009(3) N2 0.039(4) 0.030(4) 0.036(5) -0.010(4) 0.008(4) -0.005(3) N3 0.033(4) 0.030(4) 0.039(5) 0.002(3) 0.004(4) -0.001(3) C1 0.041(6) 0.049(5) 0.036(6) 0.000(5) 0.007(5) 0.005(4) C2 0.067(7) 0.061(6) 0.044(7) -0.007(6) 0.014(6) 0.010(6) C3 0.064(7) 0.088(8) 0.026(6) 0.000(6) 0.013(5) 0.011(6) C4 0.057(7) 0.051(6) 0.044(7) 0.013(5) 0.020(6) -0.001(5) C5 0.060(7) 0.071(7) 0.029(6) 0.015(5) 0.005(6) 0.010(6) C6 0.068(7) 0.052(6) 0.038(7) 0.014(5) 0.005(6) 0.006(5) C7 0.028(5) 0.031(4) 0.050(7) -0.002(4) 0.004(5) -0.002(4) C8 0.043(6) 0.043(5) 0.071(9) 0.001(6) 0.004(6) 0.022(4) C9 0.040(6) 0.056(6) 0.064(8) -0.017(6) 0.005(6) 0.014(5) C10 0.045(6) 0.047(5) 0.045(7) -0.010(5) 0.016(5) 0.004(5) C11 0.029(5) 0.030(4) 0.035(6) -0.003(4) 0.003(4) -0.007(4) C12 0.048(6) 0.033(4) 0.025(6) -0.003(4) 0.002(5) 0.000(4) C13 0.042(6) 0.049(5) 0.031(6) 0.005(5) 0.010(5) -0.006(4) C14 0.037(5) 0.036(5) 0.045(6) 0.006(4) 0.009(5) 0.000(4) C15 0.042(6) 0.053(6) 0.048(7) 0.002(5) 0.008(5) -0.012(5) C16 0.044(6) 0.068(7) 0.043(7) 0.000(5) 0.021(5) -0.006(5) C17 0.031(5) 0.047(5) 0.060(7) -0.012(5) 0.017(5) 0.000(4) C18 0.028(5) 0.042(5) 0.051(7) 0.002(4) 0.011(5) 0.003(4) C19 0.041(6) 0.040(5) 0.063(8) -0.001(5) 0.011(6) -0.013(4) C20 0.078(8) 0.041(5) 0.103(10) 0.006(6) 0.045(8) -0.005(5) C21 0.071(8) 0.048(6) 0.094(10) -0.016(6) 0.029(8) -0.009(5) C22 0.067(8) 0.045(6) 0.113(11) 0.027(7) 0.017(8) 0.003(5) C23 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C24 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C25 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C26 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C27 0.033(5) 0.046(5) 0.040(6) -0.004(5) 0.014(5) -0.002(4) C28 0.039(6) 0.035(4) 0.043(6) 0.007(4) -0.001(5) -0.002(4) C29 0.039(5) 0.042(5) 0.036(6) 0.008(4) 0.011(5) 0.001(4) C30 0.032(5) 0.033(4) 0.038(6) 0.012(4) 0.006(5) 0.000(4) C31 0.033(5) 0.039(5) 0.048(6) 0.008(5) 0.010(5) -0.002(4) C32 0.041(6) 0.039(5) 0.044(6) 0.001(5) -0.001(5) -0.001(4) C33 0.058(7) 0.042(5) 0.050(7) 0.009(5) 0.024(6) 0.005(5) C34 0.030(5) 0.041(5) 0.040(6) 0.009(5) -0.002(5) 0.001(4) C35 0.049(6) 0.042(5) 0.054(7) 0.000(5) 0.008(6) -0.010(4) C36 0.044(7) 0.109(10) 0.097(11) 0.016(8) 0.026(7) -0.003(6) C37 0.057(8) 0.069(7) 0.105(11) -0.015(7) -0.015(7) 0.003(6) C38 0.030(6) 0.056(6) 0.098(10) 0.016(6) -0.012(6) -0.005(5) C39 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C40 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C41 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C42 0.147(6) 0.122(5) 0.174(7) -0.002(5) 0.090(6) 0.033(4) C43 0.038(5) 0.049(5) 0.035(6) 0.001(5) -0.004(4) 0.000(5) C44 0.039(6) 0.044(5) 0.045(7) -0.002(5) -0.002(6) 0.003(4) OW1 0.143(9) 0.160(9) 0.094(8) -0.009(7) 0.061(7) -0.053(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O3 1.896(6) . ? Co1 O1 1.898(5) . ? Co1 O2 1.930(5) . ? Co1 N2 1.944(7) . ? Co1 N3 1.980(7) . ? Co1 N1 1.984(7) . ? O1 C13 1.332(9) . ? O2 C30 1.335(9) . ? O3 C44 1.326(11) . ? O4 C44 1.214(11) . ? O5 C46 1.370(18) . ? O5 C46 1.83(5) 3_655 ? N1 C1 1.333(10) . ? N1 C12 1.349(10) . ? N2 C10 1.312(10) . ? N2 C11 1.363(11) . ? N3 C27 1.452(10) . ? N3 C28 1.500(10) . ? N3 C43 1.515(11) . ? C1 C2 1.387(13) . ? C1 H1 0.9300 . ? C2 C3 1.356(13) . ? C2 H2 0.9300 . ? C3 C4 1.425(13) . ? C3 H3 0.9300 . ? C4 C12 1.406(13) . ? C4 C5 1.423(12) . ? C5 C6 1.348(13) . ? C5 H5 0.9300 . ? C6 C7 1.422(13) . ? C6 H6 0.9300 . ? C7 C11 1.395(11) . ? C7 C8 1.406(12) . ? C8 C9 1.344(14) . ? C8 H8 0.9300 . ? C9 C10 1.414(12) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 C12 1.405(11) . ? C13 C18 1.414(11) . ? C13 C14 1.439(11) . ? C14 C15 1.397(12) . ? C14 C19 1.546(12) . ? C15 C16 1.390(13) . ? C15 H15 0.9300 . ? C16 C17 1.368(12) . ? C16 C23 1.511(17) . ? C17 C18 1.381(12) . ? C17 H17 0.9300 . ? C18 C27 1.528(11) . ? C19 C21 1.520(15) . ? C19 C20 1.529(12) . ? C19 C22 1.544(13) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C25 1.390(19) . ? C23 C26 1.58(2) . ? C23 C24 1.60(2) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.493(12) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C34 1.372(11) . ? C29 C30 1.412(11) . ? C30 C31 1.414(12) . ? C31 C32 1.425(11) . ? C31 C35 1.565(13) . ? C32 C33 1.396(13) . ? C32 H32 0.9300 . ? C33 C34 1.390(13) . ? C33 C39 1.511(17) . ? C34 H34 0.9300 . ? C35 C36 1.470(14) . ? C35 C38 1.538(12) . ? C35 C37 1.551(14) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C41 1.46(2) . ? C39 C42 1.48(2) . ? C39 C40 1.49(2) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 C44 1.491(12) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C45 C46 1.604(18) . ? C46 C46 1.13(4) 3_655 ? C46 O5 1.83(5) 3_655 ? 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 O3 Co1 O1 89.5(2) . . ? O3 Co1 O2 89.7(2) . . ? O1 Co1 O2 178.5(2) . . ? O3 Co1 N2 88.3(3) . . ? O1 Co1 N2 88.3(3) . . ? O2 Co1 N2 90.4(3) . . ? O3 Co1 N3 84.3(3) . . ? O1 Co1 N3 85.2(2) . . ? O2 Co1 N3 96.0(2) . . ? N2 Co1 N3 170.2(3) . . ? O3 Co1 N1 170.7(3) . . ? O1 Co1 N1 90.3(3) . . ? O2 Co1 N1 90.3(3) . . ? N2 Co1 N1 82.4(3) . . ? N3 Co1 N1 104.9(3) . . ? C13 O1 Co1 119.0(5) . . ? C30 O2 Co1 116.1(5) . . ? C44 O3 Co1 115.3(6) . . ? C46 O5 C46 38.1(17) . 3_655 ? C1 N1 C12 116.6(7) . . ? C1 N1 Co1 132.2(6) . . ? C12 N1 Co1 111.2(5) . . ? C10 N2 C11 118.4(8) . . ? C10 N2 Co1 128.4(7) . . ? C11 N2 Co1 112.9(5) . . ? C27 N3 C28 110.7(6) . . ? C27 N3 C43 109.3(6) . . ? C28 N3 C43 107.2(7) . . ? C27 N3 Co1 115.9(5) . . ? C28 N3 Co1 109.7(5) . . ? C43 N3 Co1 103.5(5) . . ? N1 C1 C2 122.4(9) . . ? N1 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C3 C2 C1 122.4(9) . . ? C3 C2 H2 118.8 . . ? C1 C2 H2 118.8 . . ? C2 C3 C4 116.6(9) . . ? C2 C3 H3 121.7 . . ? C4 C3 H3 121.7 . . ? C12 C4 C5 118.6(9) . . ? C12 C4 C3 117.6(9) . . ? C5 C4 C3 123.6(10) . . ? C6 C5 C4 121.5(9) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C7 121.1(9) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C11 C7 C8 116.9(9) . . ? C11 C7 C6 117.7(8) . . ? C8 C7 C6 125.3(9) . . ? C9 C8 C7 120.0(9) . . ? C9 C8 H8 120.0 . . ? C7 C8 H8 120.0 . . ? C8 C9 C10 119.6(9) . . ? C8 C9 H9 120.2 . . ? C10 C9 H9 120.2 . . ? N2 C10 C9 122.0(9) . . ? N2 C10 H10 119.0 . . ? C9 C10 H10 119.0 . . ? N2 C11 C7 122.9(8) . . ? N2 C11 C12 115.0(8) . . ? C7 C11 C12 122.1(8) . . ? N1 C12 C11 116.8(8) . . ? N1 C12 C4 124.2(8) . . ? C11 C12 C4 118.9(8) . . ? O1 C13 C18 123.7(7) . . ? O1 C13 C14 119.3(8) . . ? C18 C13 C14 117.0(8) . . ? C15 C14 C13 118.9(8) . . ? C15 C14 C19 120.1(7) . . ? C13 C14 C19 121.0(8) . . ? C16 C15 C14 122.4(8) . . ? C16 C15 H15 118.8 . . ? C14 C15 H15 118.8 . . ? C17 C16 C15 118.1(8) . . ? C17 C16 C23 120.3(10) . . ? C15 C16 C23 121.6(10) . . ? C16 C17 C18 122.3(8) . . ? C16 C17 H17 118.9 . . ? C18 C17 H17 118.9 . . ? C17 C18 C13 120.8(8) . . ? C17 C18 C27 117.0(7) . . ? C13 C18 C27 122.2(8) . . ? C21 C19 C20 108.2(8) . . ? C21 C19 C22 107.6(9) . . ? C20 C19 C22 109.0(9) . . ? C21 C19 C14 108.5(8) . . ? C20 C19 C14 111.8(8) . . ? C22 C19 C14 111.5(7) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C25 C23 C16 116.8(16) . . ? C25 C23 C26 106.1(15) . . ? C16 C23 C26 111.0(12) . . ? C25 C23 C24 115.6(16) . . ? C16 C23 C24 108.7(13) . . ? C26 C23 C24 96.6(14) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N3 C27 C18 116.0(7) . . ? N3 C27 H27A 108.3 . . ? C18 C27 H27A 108.3 . . ? N3 C27 H27B 108.3 . . ? C18 C27 H27B 108.3 . . ? H27A C27 H27B 107.4 . . ? C29 C28 N3 114.0(7) . . ? C29 C28 H28A 108.8 . . ? N3 C28 H28A 108.8 . . ? C29 C28 H28B 108.8 . . ? N3 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C34 C29 C30 122.0(8) . . ? C34 C29 C28 121.2(8) . . ? C30 C29 C28 116.6(7) . . ? O2 C30 C29 119.2(8) . . ? O2 C30 C31 122.5(7) . . ? C29 C30 C31 118.3(7) . . ? C30 C31 C32 118.3(8) . . ? C30 C31 C35 121.4(7) . . ? C32 C31 C35 120.1(8) . . ? C33 C32 C31 122.0(9) . . ? C33 C32 H32 119.0 . . ? C31 C32 H32 119.0 . . ? C34 C33 C32 118.3(8) . . ? C34 C33 C39 122.5(12) . . ? C32 C33 C39 119.2(12) . . ? C29 C34 C33 121.0(8) . . ? C29 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? C36 C35 C38 112.1(9) . . ? C36 C35 C37 107.7(9) . . ? C38 C35 C37 106.0(9) . . ? C36 C35 C31 110.6(9) . . ? C38 C35 C31 109.2(7) . . ? C37 C35 C31 111.1(8) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C41 C39 C42 109.3(16) . . ? C41 C39 C40 100.7(17) . . ? C42 C39 C40 111.6(14) . . ? C41 C39 C33 110.1(13) . . ? C42 C39 C33 113.2(16) . . ? C40 C39 C33 111.2(15) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 N3 111.1(7) . . ? C44 C43 H43A 109.4 . . ? N3 C43 H43A 109.4 . . ? C44 C43 H43B 109.4 . . ? N3 C43 H43B 109.4 . . ? H43A C43 H43B 108.0 . . ? O4 C44 O3 124.1(9) . . ? O4 C44 C43 122.5(9) . . ? O3 C44 C43 113.4(9) . . ? C46 C46 O5 94(3) 3_655 . ? C46 C46 C45 158(4) 3_655 . ? O5 C46 C45 107(2) . . ? C46 C46 O5 48.2(19) 3_655 3_655 ? O5 C46 O5 141.9(17) . 3_655 ? C45 C46 O5 111(2) . 3_655 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.29 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.038 _refine_diff_density_min -0.668 _refine_diff_density_rms 0.105