Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Samiran Mitra' _publ_contact_author_address ; Department of Chemistry Jadavpur University Kolkata 700 032 INDIA ; _publ_contact_author_email 'SMITRA 2002@YAHOO.COM' _publ_section_title ; Synthesis and structural characterization of a novel dinuclear complex compound formed by the aerial oxidation of cobalt(II) having an interligand C-C s-bond ; loop_ _publ_author_name 'Samiran Mitra' 'Sambuddha Banerjee' 'Corrado Rizzoli' 'Georgina Rosair' 'Soma Sen' data_x81869_0m _database_code_depnum_ccdc_archive 'CCDC 668249' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C68 H56.50 Co2 N8 O8, 0.25(H2 O)' _chemical_formula_sum 'C68 H56.50 Co2 N8 O8.25' _chemical_formula_weight 1235.57 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(1)/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 15.2810(13) _cell_length_b 19.1585(17) _cell_length_c 21.3594(16) _cell_angle_alpha 90.00 _cell_angle_beta 104.784(4) _cell_angle_gamma 90.00 _cell_volume 6046.2(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9991 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 24.32 _exptl_crystal_description PLATE _exptl_crystal_colour brown _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.65 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2562 _exptl_absorpt_coefficient_mu 0.613 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.735 _exptl_absorpt_correction_T_max 0.9083 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 97629 _diffrn_reflns_av_R_equivalents 0.1110 _diffrn_reflns_av_sigmaI/netI 0.0949 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 26.58 _reflns_number_total 12422 _reflns_number_gt 6475 _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^)+(0.0609P)^2^+10.2056P] 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 12422 _refine_ls_number_parameters 850 _refine_ls_number_restraints 48 _refine_ls_R_factor_all 0.1480 _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1658 _refine_ls_wR_factor_gt 0.1169 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co -0.17635(4) 0.66537(3) 0.12269(3) 0.02748(16) Uani 1 1 d . . . O1 O -0.2157(2) 0.57332(15) 0.11449(14) 0.0327(7) Uani 1 1 d . . . O2 O -0.13582(19) 0.75986(15) 0.12928(13) 0.0307(7) Uani 1 1 d . . . O3 O -0.1042(2) 0.64203(15) 0.06198(13) 0.0309(7) Uani 1 1 d . . . O4 O -0.2441(2) 0.67727(15) 0.18365(13) 0.0318(7) Uani 1 1 d . . . N1 N -0.2700(3) 0.7007(2) 0.05581(18) 0.0398(10) Uani 1 1 d . . . N2 N -0.2677(3) 0.7747(2) 0.04803(18) 0.0382(10) Uani 1 1 d . . . N3 N -0.0863(2) 0.63410(18) 0.19584(16) 0.0287(8) Uani 1 1 d . . . N4 N -0.1201(2) 0.6221(2) 0.25046(16) 0.0320(9) Uani 1 1 d . . . C1 C -0.3148(3) 0.4801(3) 0.0826(2) 0.0355(11) Uani 1 1 d . . . C2 C -0.2945(4) 0.4519(3) 0.1450(2) 0.0478(14) Uani 1 1 d . . . H2 H -0.2649 0.4797 0.1810 0.057 Uiso 1 1 calc R . . C3 C -0.3176(4) 0.3835(3) 0.1544(3) 0.0593(16) Uani 1 1 d . . . H3 H -0.3054 0.3648 0.1970 0.071 Uiso 1 1 calc R . . C4 C -0.3579(4) 0.3430(3) 0.1027(3) 0.0719(19) Uani 1 1 d . . . H4 H -0.3753 0.2966 0.1096 0.086 Uiso 1 1 calc R . . C5 C -0.3741(5) 0.3689(3) 0.0396(3) 0.076(2) Uani 1 1 d . . . H5 H -0.3987 0.3395 0.0036 0.091 Uiso 1 1 calc R . . C6 C -0.3538(4) 0.4378(3) 0.0301(3) 0.0568(16) Uani 1 1 d . . . H6 H -0.3666 0.4564 -0.0125 0.068 Uiso 1 1 calc R . . C7 C -0.2902(3) 0.5534(3) 0.0741(2) 0.0331(11) Uani 1 1 d . . . C8 C -0.3444(3) 0.5948(3) 0.0282(2) 0.0368(12) Uani 1 1 d . . . H8 H -0.3939 0.5723 -0.0009 0.044 Uiso 1 1 calc R . . C9 C -0.3356(3) 0.6686(3) 0.0186(2) 0.0414(12) Uani 1 1 d . . . C10 C -0.4062(3) 0.7061(3) -0.0323(2) 0.0509(14) Uani 1 1 d . . . H10A H -0.4413 0.7369 -0.0113 0.076 Uiso 1 1 calc R . . H10B H -0.4468 0.6719 -0.0591 0.076 Uiso 1 1 calc R . . H10C H -0.3767 0.7338 -0.0596 0.076 Uiso 1 1 calc R . . C11 C -0.1963(3) 0.7993(2) 0.0893(2) 0.0307(11) Uani 1 1 d . . . C12 C -0.1815(3) 0.8751(2) 0.0895(2) 0.0358(12) Uani 1 1 d . . . C13 C -0.2558(4) 0.9198(3) 0.0671(2) 0.0465(13) Uani 1 1 d . . . H13 H -0.3153 0.9011 0.0540 0.056 Uiso 1 1 calc R . . C14 C -0.2426(5) 0.9908(3) 0.0640(3) 0.0641(18) Uani 1 1 d . . . H14 H -0.2931 1.0207 0.0488 0.077 Uiso 1 1 calc R . . C15 C -0.1573(5) 1.0186(3) 0.0827(3) 0.0619(17) Uani 1 1 d . . . H15 H -0.1487 1.0675 0.0801 0.074 Uiso 1 1 calc R . . C16 C -0.0837(4) 0.9750(3) 0.1055(3) 0.0576(16) Uani 1 1 d . . . H16 H -0.0243 0.9941 0.1177 0.069 Uiso 1 1 calc R . . C17 C -0.0963(4) 0.9034(3) 0.1104(2) 0.0427(13) Uani 1 1 d . . . H17 H -0.0460 0.8741 0.1282 0.051 Uiso 1 1 calc R . . C18 C 0.0160(3) 0.5972(2) 0.02390(19) 0.0280(10) Uani 1 1 d . . . C19 C -0.0274(3) 0.6155(2) -0.0399(2) 0.0324(11) Uani 1 1 d . . . H19 H -0.0818 0.6419 -0.0489 0.039 Uiso 1 1 calc R . . C20 C 0.0097(3) 0.5948(3) -0.0898(2) 0.0363(12) Uani 1 1 d . . . H20 H -0.0191 0.6077 -0.1331 0.044 Uiso 1 1 calc R . . C21 C 0.0885(3) 0.5555(3) -0.0770(2) 0.0378(12) Uani 1 1 d . . . H21 H 0.1141 0.5422 -0.1113 0.045 Uiso 1 1 calc R . . C22 C 0.1297(3) 0.5356(2) -0.0138(2) 0.0338(11) Uani 1 1 d . . . H22 H 0.1821 0.5069 -0.0051 0.041 Uiso 1 1 calc R . . C23 C 0.0947(3) 0.5573(2) 0.0364(2) 0.0284(10) Uani 1 1 d . . . H23 H 0.1245 0.5450 0.0797 0.034 Uiso 1 1 calc R . . C24 C -0.0239(3) 0.6222(2) 0.0760(2) 0.0283(10) Uani 1 1 d . . . C25 C 0.0368(3) 0.6292(2) 0.14433(19) 0.0291(10) Uani 1 1 d . . . H25 H 0.0894 0.5970 0.1482 0.035 Uiso 1 1 calc R . . C26 C -0.0066(3) 0.6125(2) 0.1991(2) 0.0291(10) Uani 1 1 d . . . C27 C 0.0493(3) 0.5731(3) 0.2561(2) 0.0369(12) Uani 1 1 d . . . H27A H 0.0486 0.5979 0.2961 0.055 Uiso 1 1 calc R . . H27B H 0.1117 0.5695 0.2522 0.055 Uiso 1 1 calc R . . H27C H 0.0241 0.5262 0.2570 0.055 Uiso 1 1 calc R . . C28 C -0.2032(3) 0.6464(2) 0.2373(2) 0.0308(11) Uani 1 1 d . . . C29 C -0.2534(3) 0.6401(2) 0.2876(2) 0.0313(11) Uani 1 1 d . . . C30 C -0.2126(3) 0.6064(3) 0.3464(2) 0.0436(13) Uani 1 1 d . . . H30 H -0.1541 0.5864 0.3531 0.052 Uiso 1 1 calc R . . C31 C -0.2586(4) 0.6028(3) 0.3948(2) 0.0584(17) Uani 1 1 d . . . H31 H -0.2309 0.5810 0.4350 0.070 Uiso 1 1 calc R . . C32 C -0.3434(4) 0.6304(3) 0.3849(3) 0.0541(15) Uani 1 1 d . . . H32 H -0.3740 0.6277 0.4184 0.065 Uiso 1 1 calc R . . C33 C -0.3854(3) 0.6621(3) 0.3270(2) 0.0462(13) Uani 1 1 d . . . H33 H -0.4447 0.6808 0.3202 0.055 Uiso 1 1 calc R . . C34 C -0.3393(3) 0.6664(2) 0.2787(2) 0.0346(11) Uani 1 1 d . . . H34 H -0.3680 0.6879 0.2386 0.042 Uiso 1 1 calc R . . Co2 Co 0.28594(4) 0.66193(3) 0.19983(2) 0.02657(16) Uani 1 1 d . . . O5 O 0.21109(19) 0.69400(15) 0.11621(13) 0.0280(7) Uani 1 1 d . A . O6 O 0.35570(19) 0.63872(15) 0.28246(12) 0.0285(7) Uani 1 1 d . A . O7 O 0.2354(2) 0.57162(15) 0.19153(13) 0.0333(7) Uani 1 1 d . A . O8 O 0.3357(2) 0.75174(16) 0.20674(13) 0.0348(8) Uani 1 1 d . A . N5 N 0.2026(2) 0.69483(18) 0.24578(15) 0.0269(8) Uani 1 1 d . A . N6 N 0.2382(2) 0.6938(2) 0.31326(15) 0.0307(9) Uani 1 1 d . . . N7A N 0.3642(9) 0.6131(7) 0.1618(5) 0.022(3) Uani 0.47(2) 1 d PU A 2 N7 N 0.3879(9) 0.6435(9) 0.1649(5) 0.042(4) Uani 0.53(2) 1 d P A 1 C35 C 0.0934(3) 0.7514(2) 0.04150(19) 0.0286(10) Uani 1 1 d . A . C36 C 0.1426(3) 0.7505(3) -0.0050(2) 0.0374(12) Uani 1 1 d . . . H36 H 0.2017 0.7312 0.0048 0.045 Uiso 1 1 calc R . . C37 C 0.1043(3) 0.7784(3) -0.0663(2) 0.0447(13) Uani 1 1 d . . . H37 H 0.1376 0.7782 -0.0982 0.054 Uiso 1 1 calc R . . C38 C 0.0188(3) 0.8059(3) -0.0805(2) 0.0408(12) Uani 1 1 d . . . H38 H -0.0071 0.8241 -0.1225 0.049 Uiso 1 1 calc R . . C39 C -0.0301(3) 0.8075(3) -0.0346(2) 0.0384(12) Uani 1 1 d . . . H39 H -0.0891 0.8272 -0.0447 0.046 Uiso 1 1 calc R . . C40 C 0.0072(3) 0.7804(2) 0.0263(2) 0.0342(11) Uani 1 1 d . . . H40 H -0.0264 0.7815 0.0581 0.041 Uiso 1 1 calc R . . C41 C 0.1339(3) 0.7178(2) 0.1049(2) 0.0284(10) Uani 1 1 d . . . C42 C 0.0752(3) 0.7074(2) 0.15228(18) 0.0288(10) Uani 1 1 d . A . H42 H 0.0226 0.7401 0.1398 0.035 Uiso 1 1 calc R . . C43 C 0.1235(3) 0.7209(2) 0.22315(19) 0.0264(10) Uani 1 1 d . . . C44 C 0.0721(3) 0.7592(3) 0.2637(2) 0.0382(12) Uani 1 1 d . A . H44A H 0.0406 0.7255 0.2847 0.057 Uiso 1 1 calc R . . H44B H 0.0278 0.7904 0.2360 0.057 Uiso 1 1 calc R . . H44C H 0.1143 0.7866 0.2968 0.057 Uiso 1 1 calc R . . C45 C 0.3162(3) 0.6618(2) 0.32572(18) 0.0268(10) Uani 1 1 d . A . C46 C 0.3638(3) 0.6471(2) 0.3942(2) 0.0315(11) Uani 1 1 d . . . C47 C 0.3363(4) 0.6764(3) 0.4451(2) 0.0507(15) Uani 1 1 d . A . H47 H 0.2866 0.7079 0.4363 0.061 Uiso 1 1 calc R . . C48 C 0.3794(4) 0.6609(3) 0.5085(2) 0.0615(17) Uani 1 1 d . . . H48 H 0.3591 0.6814 0.5428 0.074 Uiso 1 1 calc R A . C49 C 0.4513(4) 0.6162(3) 0.5218(2) 0.0533(15) Uani 1 1 d . A . H49 H 0.4805 0.6048 0.5654 0.064 Uiso 1 1 calc R . . C50 C 0.4808(3) 0.5884(3) 0.4729(2) 0.0459(13) Uani 1 1 d . . . H50 H 0.5317 0.5580 0.4822 0.055 Uiso 1 1 calc R A . C51 C 0.4373(3) 0.6037(3) 0.4091(2) 0.0368(12) Uani 1 1 d . A . H51 H 0.4589 0.5838 0.3752 0.044 Uiso 1 1 calc R . . C52 C 0.2503(3) 0.4508(2) 0.1752(2) 0.0349(11) Uani 1 1 d . A . C53 C 0.2651(4) 0.3991(3) 0.1329(2) 0.0549(15) Uani 1 1 d . . . H53 H 0.2951 0.4102 0.1003 0.066 Uiso 1 1 calc R . . C54 C 0.2360(5) 0.3318(3) 0.1389(3) 0.074(2) Uani 1 1 d . . . H54 H 0.2453 0.2967 0.1099 0.089 Uiso 1 1 calc R . . C55 C 0.1938(5) 0.3152(4) 0.1862(4) 0.084(2) Uani 1 1 d . . . H55 H 0.1739 0.2687 0.1895 0.101 Uiso 1 1 calc R . . C56 C 0.1800(4) 0.3644(4) 0.2286(3) 0.0660(18) Uani 1 1 d . . . H56 H 0.1519 0.3519 0.2619 0.079 Uiso 1 1 calc R . . C57 C 0.2069(3) 0.4323(3) 0.2234(2) 0.0438(13) Uani 1 1 d . . . H57 H 0.1960 0.4668 0.2524 0.053 Uiso 1 1 calc R . . C58 C 0.2832(3) 0.5229(2) 0.17233(19) 0.0305(11) Uani 1 1 d . . . C59 C 0.3567(3) 0.5364(3) 0.1537(2) 0.0445(13) Uani 0.53(2) 1 d P A 1 H59 H 0.3764 0.4943 0.1382 0.053 Uiso 0.53(2) 1 calc PR A 1 N8A N 0.3567(3) 0.5364(3) 0.1537(2) 0.0445(13) Uani 0.47(2) 1 d P A 2 C59A C 0.4501(3) 0.7100(3) 0.1621(2) 0.0477(14) Uani 0.47(2) 1 d P A 2 H59A H 0.4998 0.7278 0.1479 0.057 Uiso 0.47(2) 1 calc PR A 2 N8 N 0.4501(3) 0.7100(3) 0.1621(2) 0.0477(14) Uani 0.53(2) 1 d P A 1 C60A C 0.4417(8) 0.6422(7) 0.1523(4) 0.020(4) Uani 0.47(2) 1 d PU A 2 C60 C 0.4161(9) 0.5884(11) 0.1480(5) 0.059(7) Uani 0.53(2) 1 d P A 1 C61 C 0.5062(3) 0.5892(3) 0.1312(2) 0.0531(15) Uani 1 1 d . A 1 H61A H 0.5210 0.6372 0.1215 0.080 Uiso 1 1 calc R A 1 H61B H 0.5030 0.5596 0.0933 0.080 Uiso 1 1 calc R A 1 H61C H 0.5533 0.5715 0.1679 0.080 Uiso 1 1 calc R A 1 C62 C 0.4086(3) 0.7606(3) 0.1862(2) 0.0353(12) Uani 1 1 d . . . C63 C 0.4336(7) 0.8388(5) 0.1927(5) 0.028(2) Uani 0.649(11) 1 d P A 1 C64 C 0.5232(6) 0.8585(6) 0.2004(4) 0.043(3) Uani 0.649(11) 1 d P A 1 H64 H 0.5682 0.8238 0.2022 0.052 Uiso 0.649(11) 1 calc PR A 1 C65 C 0.5474(8) 0.9287(8) 0.2055(7) 0.057(4) Uani 0.649(11) 1 d PU A 1 H65 H 0.6084 0.9421 0.2093 0.068 Uiso 0.649(11) 1 calc PR A 1 C66 C 0.4833(8) 0.9779(6) 0.2050(5) 0.048(3) Uani 0.649(11) 1 d PU A 1 H66 H 0.5002 1.0256 0.2115 0.058 Uiso 0.649(11) 1 calc PR A 1 C67 C 0.3926(7) 0.9585(5) 0.1950(5) 0.056(3) Uani 0.649(11) 1 d P A 1 H67 H 0.3471 0.9930 0.1924 0.067 Uiso 0.649(11) 1 calc PR A 1 C68 C 0.3698(7) 0.8883(5) 0.1891(4) 0.043(2) Uani 0.649(11) 1 d P A 1 H68 H 0.3082 0.8748 0.1823 0.052 Uiso 0.649(11) 1 calc PR A 1 C63A C 0.4618(10) 0.8238(7) 0.1900(8) 0.029(6) Uani 0.351(11) 1 d PGU A 2 C64A C 0.5469(8) 0.8262(7) 0.1779(7) 0.060(6) Uani 0.351(11) 1 d PG A 2 H64A H 0.5736 0.7847 0.1668 0.072 Uiso 0.351(11) 1 calc PR A 2 C65A C 0.5931(8) 0.8893(8) 0.1821(7) 0.074(7) Uani 0.351(11) 1 d PG A 2 H65A H 0.6512 0.8909 0.1738 0.088 Uiso 0.351(11) 1 calc PR A 2 C66A C 0.5541(13) 0.9499(7) 0.1983(9) 0.068(11) Uani 0.351(11) 1 d PGU A 2 H66A H 0.5856 0.9930 0.2012 0.081 Uiso 0.351(11) 1 calc PR A 2 C67A C 0.4689(14) 0.9475(8) 0.2104(10) 0.121(17) Uani 0.351(11) 1 d PG A 2 H67A H 0.4423 0.9890 0.2216 0.145 Uiso 0.351(11) 1 calc PR A 2 C68A C 0.4228(11) 0.8844(9) 0.2063(9) 0.076(8) Uani 0.351(11) 1 d PGU A 2 H68A H 0.3647 0.8828 0.2145 0.091 Uiso 0.351(11) 1 calc PR A 2 O1S O 0.166(3) 0.8570(18) 0.1674(11) 0.23(2) Uani 0.25 1 d P B 2 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 0.0250(3) 0.0386(4) 0.0190(3) 0.0005(3) 0.0058(2) 0.0048(3) O1 0.0277(18) 0.0385(19) 0.0327(17) -0.0061(14) 0.0091(15) 0.0010(15) O2 0.0314(18) 0.0365(19) 0.0263(16) 0.0037(13) 0.0110(14) 0.0073(15) O3 0.0246(18) 0.043(2) 0.0265(16) -0.0033(13) 0.0092(14) 0.0035(14) O4 0.0345(18) 0.042(2) 0.0200(15) -0.0021(13) 0.0098(13) 0.0023(15) N1 0.035(2) 0.058(3) 0.028(2) -0.0055(19) 0.0105(19) 0.002(2) N2 0.044(3) 0.037(3) 0.034(2) 0.0022(18) 0.013(2) 0.008(2) N3 0.034(2) 0.030(2) 0.0251(19) 0.0026(16) 0.0125(17) 0.0017(18) N4 0.030(2) 0.046(2) 0.0235(19) 0.0026(17) 0.0137(17) -0.0031(19) C1 0.027(3) 0.044(3) 0.037(3) 0.004(2) 0.010(2) 0.002(2) C2 0.054(4) 0.053(4) 0.039(3) 0.006(2) 0.016(3) 0.001(3) C3 0.066(4) 0.059(4) 0.053(4) 0.017(3) 0.015(3) -0.001(3) C4 0.068(4) 0.048(4) 0.088(5) 0.028(4) -0.002(4) -0.016(3) C5 0.081(5) 0.058(4) 0.071(4) 0.004(3) -0.010(4) -0.027(4) C6 0.056(4) 0.053(4) 0.049(3) 0.005(3) -0.011(3) -0.022(3) C7 0.028(3) 0.047(3) 0.028(2) -0.008(2) 0.015(2) 0.002(2) C8 0.034(3) 0.043(3) 0.037(3) 0.006(2) 0.015(2) -0.002(2) C9 0.030(3) 0.064(4) 0.032(3) -0.001(3) 0.011(2) 0.003(3) C10 0.038(3) 0.061(4) 0.043(3) 0.009(3) -0.010(3) 0.002(3) C11 0.034(3) 0.037(3) 0.025(2) 0.005(2) 0.014(2) 0.011(2) C12 0.051(3) 0.033(3) 0.024(2) -0.004(2) 0.010(2) 0.004(2) C13 0.059(4) 0.039(3) 0.038(3) -0.003(2) 0.005(3) 0.014(3) C14 0.091(5) 0.043(4) 0.054(4) -0.009(3) 0.010(3) 0.021(4) C15 0.100(6) 0.036(4) 0.051(3) -0.007(3) 0.021(4) -0.003(4) C16 0.071(4) 0.059(4) 0.045(3) -0.018(3) 0.019(3) -0.009(3) C17 0.048(3) 0.045(3) 0.037(3) -0.008(2) 0.014(3) -0.004(3) C18 0.026(3) 0.033(3) 0.025(2) -0.0007(19) 0.008(2) 0.000(2) C19 0.029(3) 0.041(3) 0.026(2) -0.002(2) 0.004(2) 0.002(2) C20 0.036(3) 0.050(3) 0.022(2) -0.001(2) 0.005(2) 0.002(2) C21 0.034(3) 0.050(3) 0.033(3) -0.008(2) 0.014(2) 0.001(2) C22 0.026(3) 0.042(3) 0.032(2) -0.006(2) 0.005(2) 0.005(2) C23 0.025(3) 0.035(3) 0.024(2) -0.0047(19) 0.0049(19) 0.002(2) C24 0.027(3) 0.033(3) 0.027(2) -0.0022(19) 0.010(2) -0.003(2) C25 0.030(3) 0.036(3) 0.025(2) 0.0060(19) 0.013(2) 0.006(2) C26 0.030(3) 0.029(3) 0.027(2) 0.0002(19) 0.005(2) 0.004(2) C27 0.037(3) 0.047(3) 0.026(2) 0.012(2) 0.009(2) 0.007(2) C28 0.037(3) 0.036(3) 0.023(2) -0.0032(19) 0.013(2) -0.006(2) C29 0.025(3) 0.047(3) 0.022(2) -0.011(2) 0.0064(19) -0.007(2) C30 0.033(3) 0.067(4) 0.031(3) 0.001(2) 0.010(2) -0.008(3) C31 0.042(3) 0.109(5) 0.025(3) 0.007(3) 0.011(2) -0.013(3) C32 0.043(4) 0.086(4) 0.038(3) -0.008(3) 0.020(3) -0.015(3) C33 0.032(3) 0.062(4) 0.048(3) -0.013(3) 0.017(2) -0.006(3) C34 0.037(3) 0.038(3) 0.030(2) -0.005(2) 0.011(2) -0.001(2) Co2 0.0246(3) 0.0395(4) 0.0163(3) 0.0000(3) 0.0065(2) 0.0027(3) O5 0.0254(18) 0.0382(18) 0.0205(15) -0.0007(13) 0.0060(13) 0.0003(14) O6 0.0277(17) 0.0406(19) 0.0175(14) 0.0010(13) 0.0064(13) 0.0021(14) O7 0.0342(19) 0.0334(19) 0.0282(16) 0.0005(13) 0.0004(14) 0.0051(15) O8 0.0341(19) 0.043(2) 0.0260(16) 0.0041(14) 0.0064(14) -0.0058(15) N5 0.028(2) 0.035(2) 0.0163(17) 0.0005(15) 0.0035(16) -0.0004(17) N6 0.029(2) 0.045(2) 0.0153(17) 0.0023(16) 0.0015(16) 0.0068(18) N7A 0.015(6) 0.029(7) 0.019(4) -0.001(4) 0.002(4) -0.005(4) N7 0.034(8) 0.074(10) 0.016(4) -0.004(6) 0.004(4) -0.021(7) C35 0.027(3) 0.040(3) 0.019(2) 0.0024(19) 0.0053(19) -0.003(2) C36 0.026(3) 0.063(3) 0.022(2) 0.005(2) 0.005(2) -0.003(2) C37 0.035(3) 0.078(4) 0.024(2) 0.008(2) 0.013(2) -0.004(3) C38 0.040(3) 0.057(3) 0.024(2) 0.007(2) 0.005(2) -0.005(3) C39 0.037(3) 0.048(3) 0.028(2) 0.009(2) 0.004(2) 0.008(2) C40 0.041(3) 0.040(3) 0.024(2) 0.008(2) 0.011(2) 0.005(2) C41 0.026(3) 0.034(3) 0.025(2) -0.0031(19) 0.006(2) 0.000(2) C42 0.029(3) 0.038(3) 0.019(2) 0.0023(18) 0.0058(19) 0.007(2) C43 0.026(3) 0.030(3) 0.022(2) 0.0029(18) 0.0045(19) 0.003(2) C44 0.037(3) 0.053(3) 0.025(2) -0.002(2) 0.010(2) 0.015(2) C45 0.029(3) 0.032(3) 0.020(2) 0.0003(19) 0.0051(18) -0.001(2) C46 0.034(3) 0.039(3) 0.022(2) 0.0017(19) 0.010(2) 0.005(2) C47 0.044(3) 0.078(4) 0.028(3) 0.002(3) 0.006(2) 0.021(3) C48 0.065(4) 0.098(5) 0.022(3) -0.004(3) 0.013(3) 0.022(4) C49 0.046(3) 0.080(4) 0.029(3) 0.012(3) 0.000(2) 0.011(3) C50 0.035(3) 0.065(4) 0.035(3) 0.019(3) 0.004(2) 0.006(3) C51 0.032(3) 0.052(3) 0.028(2) 0.009(2) 0.010(2) 0.001(2) C52 0.026(3) 0.042(3) 0.029(2) 0.000(2) -0.007(2) 0.012(2) C53 0.062(4) 0.055(4) 0.039(3) -0.007(3) -0.003(3) 0.022(3) C54 0.085(5) 0.038(4) 0.073(5) -0.010(3) -0.029(4) 0.024(4) C55 0.088(6) 0.045(4) 0.086(5) 0.021(4) -0.042(5) -0.003(4) C56 0.056(4) 0.062(4) 0.067(4) 0.034(4) -0.007(3) -0.005(3) C57 0.040(3) 0.049(3) 0.039(3) 0.017(2) 0.005(2) 0.009(3) C58 0.029(3) 0.041(3) 0.016(2) 0.0001(19) -0.0043(19) 0.007(2) C59 0.042(3) 0.062(4) 0.026(2) 0.000(2) 0.003(2) -0.013(3) N8A 0.042(3) 0.062(4) 0.026(2) 0.000(2) 0.003(2) -0.013(3) C59A 0.042(3) 0.070(4) 0.027(2) 0.004(2) 0.002(2) 0.001(3) N8 0.042(3) 0.070(4) 0.027(2) 0.004(2) 0.002(2) 0.001(3) C60A 0.017(5) 0.031(7) 0.014(4) 0.006(4) 0.007(4) -0.001(4) C60 0.033(8) 0.122(19) 0.021(5) 0.004(7) 0.005(5) 0.030(10) C61 0.035(3) 0.086(4) 0.042(3) -0.009(3) 0.016(3) 0.016(3) C62 0.032(3) 0.050(3) 0.018(2) 0.010(2) -0.004(2) -0.007(2) C63 0.023(5) 0.044(6) 0.018(4) 0.009(4) 0.006(4) 0.010(5) C64 0.026(5) 0.065(7) 0.035(5) 0.005(4) 0.000(4) 0.001(5) C65 0.057(7) 0.063(7) 0.039(6) 0.002(5) -0.009(5) -0.029(6) C66 0.067(7) 0.044(6) 0.030(4) -0.001(4) 0.006(4) -0.018(5) C67 0.075(8) 0.044(6) 0.056(6) 0.012(4) 0.031(6) 0.015(6) C68 0.052(7) 0.047(6) 0.037(5) 0.015(4) 0.022(5) 0.001(4) C63A 0.025(10) 0.039(9) 0.021(7) -0.004(6) 0.006(6) 0.001(7) C64A 0.040(11) 0.078(16) 0.049(13) 0.033(10) -0.011(9) -0.032(11) C65A 0.046(12) 0.100(18) 0.056(12) 0.039(11) -0.021(9) -0.012(12) C66A 0.079(13) 0.063(13) 0.053(12) -0.002(8) 0.001(8) -0.020(9) C67A 0.20(4) 0.10(3) 0.067(17) -0.025(18) 0.05(2) -0.11(3) C68A 0.076(12) 0.080(12) 0.075(11) -0.002(8) 0.026(9) -0.017(9) O1S 0.36(5) 0.23(3) 0.058(14) 0.014(17) -0.03(2) -0.13(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O1 1.857(3) . ? Co1 N1 1.871(4) . ? Co1 O4 1.873(3) . ? Co1 N3 1.896(4) . ? Co1 O2 1.907(3) . ? Co1 O3 1.956(3) . ? O1 C7 1.299(5) . ? O2 C11 1.322(5) . ? O3 C24 1.247(5) . ? O4 C28 1.299(5) . ? N1 C9 1.268(6) . ? N1 N2 1.429(5) . ? N2 C11 1.304(6) . ? N3 C26 1.271(5) . ? N3 N4 1.410(4) . ? N4 C28 1.313(6) . ? C1 C6 1.388(7) . ? C1 C2 1.398(6) . ? C1 C7 1.478(6) . ? C2 C3 1.385(7) . ? C2 H2 0.9500 . ? C3 C4 1.360(8) . ? C3 H3 0.9500 . ? C4 C5 1.399(8) . ? C4 H4 0.9500 . ? C5 C6 1.383(8) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.364(6) . ? C8 C9 1.439(7) . ? C8 H8 0.9500 . ? C9 C10 1.504(7) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.471(6) . ? C12 C17 1.375(7) . ? C12 C13 1.406(7) . ? C13 C14 1.378(7) . ? C13 H13 0.9500 . ? C14 C15 1.370(8) . ? C14 H14 0.9500 . ? C15 C16 1.385(8) . ? C15 H15 0.9500 . ? C16 C17 1.393(7) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C23 1.392(6) . ? C18 C19 1.399(6) . ? C18 C24 1.477(6) . ? C19 C20 1.385(6) . ? C19 H19 0.9500 . ? C20 C21 1.388(6) . ? C20 H20 0.9500 . ? C21 C22 1.389(6) . ? C21 H21 0.9500 . ? C22 C23 1.378(6) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.523(6) . ? C25 C26 1.520(6) . ? C25 C42 1.601(6) . ? C25 H25 1.0000 . ? C26 C27 1.499(6) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.477(6) . ? C29 C34 1.373(6) . ? C29 C30 1.408(6) . ? C30 C31 1.393(6) . ? C30 H30 0.9500 . ? C31 C32 1.364(7) . ? C31 H31 0.9500 . ? C32 C33 1.381(7) . ? C32 H32 0.9500 . ? C33 C34 1.392(6) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? Co2 N7A 1.860(12) . ? Co2 O6 1.868(3) . ? Co2 O8 1.871(3) . ? Co2 O7 1.884(3) . ? Co2 N5 1.903(3) . ? Co2 N7 1.924(13) . ? Co2 O5 1.958(3) . ? O5 C41 1.230(5) . ? O6 C45 1.303(5) . ? O7 C58 1.314(5) . ? O8 C62 1.310(5) . ? N5 C43 1.282(5) . ? N5 N6 1.405(4) . ? N6 C45 1.307(5) . ? N7A C60A 1.37(2) . ? N7A N8A 1.480(15) . ? N7 C60 1.23(3) . ? N7 N8 1.598(17) . ? C35 C40 1.390(6) . ? C35 C36 1.390(6) . ? C35 C41 1.485(6) . ? C36 C37 1.396(6) . ? C36 H36 0.9500 . ? C37 C38 1.369(7) . ? C37 H37 0.9500 . ? C38 C39 1.377(6) . ? C38 H38 0.9500 . ? C39 C40 1.382(6) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C42 1.527(5) . ? C42 C43 1.528(5) . ? C42 H42 1.0000 . ? C43 C44 1.500(5) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.485(6) . ? C46 C51 1.367(6) . ? C46 C47 1.381(6) . ? C47 C48 1.378(7) . ? C47 H47 0.9500 . ? C48 C49 1.365(7) . ? C48 H48 0.9500 . ? C49 C50 1.349(7) . ? C49 H49 0.9500 . ? C50 C51 1.387(6) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C53 1.398(7) . ? C52 C57 1.405(6) . ? C52 C58 1.477(6) . ? C53 C54 1.381(8) . ? C53 H53 0.9500 . ? C54 C55 1.368(10) . ? C54 H54 0.9500 . ? C55 C56 1.361(9) . ? C55 H55 0.9500 . ? C56 C57 1.378(8) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 N8A 1.309(6) . ? C58 C59 1.309(6) . ? C59 C60 1.37(2) . ? C59 H59 0.9500 . ? C59A C60A 1.317(14) . ? C59A C62 1.332(6) . ? C59A H59A 0.9500 . ? N8 C62 1.332(6) . ? C60 C61 1.510(14) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C63A 1.449(11) . ? C62 C63 1.544(11) . ? C63 C68 1.347(14) . ? C63 C64 1.388(12) . ? C64 C65 1.393(18) . ? C64 H64 0.9500 . ? C65 C66 1.358(16) . ? C65 H65 0.9500 . ? C66 C67 1.399(14) . ? C66 H66 0.9500 . ? C67 C68 1.388(13) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C63A C64A 1.3900 . ? C63A C68A 1.3900 . ? C64A C65A 1.3900 . ? C64A H64A 0.9500 . ? C65A C66A 1.3900 . ? C65A H65A 0.9500 . ? C66A C67A 1.3900 . ? C66A H66A 0.9500 . ? C67A C68A 1.3900 . ? C67A H67A 0.9500 . ? C68A H68A 0.9500 . ? 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 O1 Co1 N1 96.04(16) . . ? O1 Co1 O4 87.61(13) . . ? N1 Co1 O4 92.08(14) . . ? O1 Co1 N3 85.81(14) . . ? N1 Co1 N3 174.74(15) . . ? O4 Co1 N3 83.06(14) . . ? O1 Co1 O2 178.79(12) . . ? N1 Co1 O2 83.34(16) . . ? O4 Co1 O2 93.44(12) . . ? N3 Co1 O2 94.90(14) . . ? O1 Co1 O3 86.77(12) . . ? N1 Co1 O3 91.54(14) . . ? O4 Co1 O3 173.61(13) . . ? N3 Co1 O3 93.49(14) . . ? O2 Co1 O3 92.21(12) . . ? C7 O1 Co1 123.3(3) . . ? C11 O2 Co1 109.5(3) . . ? C24 O3 Co1 126.7(3) . . ? C28 O4 Co1 109.3(3) . . ? C9 N1 N2 116.5(4) . . ? C9 N1 Co1 129.2(4) . . ? N2 N1 Co1 114.2(3) . . ? C11 N2 N1 108.7(4) . . ? C26 N3 N4 116.7(4) . . ? C26 N3 Co1 129.2(3) . . ? N4 N3 Co1 113.0(3) . . ? C28 N4 N3 107.7(3) . . ? C6 C1 C2 119.4(5) . . ? C6 C1 C7 121.7(4) . . ? C2 C1 C7 118.9(4) . . ? C3 C2 C1 120.1(5) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C4 C3 C2 120.0(5) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.8(6) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? C6 C5 C4 119.2(6) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C5 C6 C1 120.3(5) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? O1 C7 C8 125.2(5) . . ? O1 C7 C1 113.8(4) . . ? C8 C7 C1 121.0(4) . . ? C7 C8 C9 127.7(5) . . ? C7 C8 H8 116.2 . . ? C9 C8 H8 116.2 . . ? N1 C9 C8 118.3(5) . . ? N1 C9 C10 121.9(5) . . ? C8 C9 C10 119.7(5) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 O2 123.8(4) . . ? N2 C11 C12 117.4(4) . . ? O2 C11 C12 118.7(4) . . ? C17 C12 C13 119.1(5) . . ? C17 C12 C11 121.5(5) . . ? C13 C12 C11 119.4(5) . . ? C14 C13 C12 120.1(6) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C15 C14 C13 120.7(6) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 119.7(6) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C15 C16 C17 120.2(6) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C12 C17 C16 120.1(5) . . ? C12 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C23 C18 C19 119.7(4) . . ? C23 C18 C24 122.4(4) . . ? C19 C18 C24 118.0(4) . . ? C20 C19 C18 119.5(4) . . ? C20 C19 H19 120.2 . . ? C18 C19 H19 120.2 . . ? C19 C20 C21 120.5(4) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C20 C21 C22 119.7(4) . . ? C20 C21 H21 120.1 . . ? C22 C21 H21 120.1 . . ? C23 C22 C21 120.2(4) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C22 C23 C18 120.3(4) . . ? C22 C23 H23 119.9 . . ? C18 C23 H23 119.9 . . ? O3 C24 C18 119.2(4) . . ? O3 C24 C25 121.6(4) . . ? C18 C24 C25 118.9(4) . . ? C26 C25 C24 116.2(4) . . ? C26 C25 C42 109.6(3) . . ? C24 C25 C42 107.6(3) . . ? C26 C25 H25 107.7 . . ? C24 C25 H25 107.7 . . ? C42 C25 H25 107.7 . . ? N3 C26 C27 123.2(4) . . ? N3 C26 C25 119.3(4) . . ? C27 C26 C25 117.4(4) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O4 C28 N4 124.9(4) . . ? O4 C28 C29 117.2(4) . . ? N4 C28 C29 117.9(4) . . ? C34 C29 C30 118.9(4) . . ? C34 C29 C28 121.6(4) . . ? C30 C29 C28 119.5(4) . . ? C31 C30 C29 119.5(5) . . ? C31 C30 H30 120.3 . . ? C29 C30 H30 120.3 . . ? C32 C31 C30 120.3(5) . . ? C32 C31 H31 119.8 . . ? C30 C31 H31 119.8 . . ? C31 C32 C33 121.0(5) . . ? C31 C32 H32 119.5 . . ? C33 C32 H32 119.5 . . ? C32 C33 C34 118.8(5) . . ? C32 C33 H33 120.6 . . ? C34 C33 H33 120.6 . . ? C29 C34 C33 121.5(4) . . ? C29 C34 H34 119.3 . . ? C33 C34 H34 119.3 . . ? N7A Co2 O6 91.0(4) . . ? N7A Co2 O8 101.7(5) . . ? O6 Co2 O8 91.26(13) . . ? N7A Co2 O7 77.9(5) . . ? O6 Co2 O7 89.53(12) . . ? O8 Co2 O7 179.15(12) . . ? N7A Co2 N5 168.9(4) . . ? O6 Co2 N5 83.52(13) . . ? O8 Co2 N5 88.08(14) . . ? O7 Co2 N5 92.32(14) . . ? N7A Co2 N7 20.6(3) . . ? O6 Co2 N7 90.0(3) . . ? O8 Co2 N7 81.2(5) . . ? O7 Co2 N7 98.5(5) . . ? N5 Co2 N7 167.3(5) . . ? N7A Co2 O5 92.9(4) . . ? O6 Co2 O5 175.12(12) . . ? O8 Co2 O5 85.08(12) . . ? O7 Co2 O5 94.15(12) . . ? N5 Co2 O5 93.12(13) . . ? N7 Co2 O5 92.7(3) . . ? C41 O5 Co2 127.1(3) . . ? C45 O6 Co2 109.5(3) . . ? C58 O7 Co2 115.8(3) . . ? C62 O8 Co2 117.1(3) . . ? C43 N5 N6 118.2(3) . . ? C43 N5 Co2 128.7(3) . . ? N6 N5 Co2 112.9(3) . . ? C45 N6 N5 108.1(3) . . ? C60A N7A N8A 115.5(10) . . ? C60A N7A Co2 122.5(12) . . ? N8A N7A Co2 120.7(8) . . ? C60 N7 N8 114.6(14) . . ? C60 N7 Co2 130.6(17) . . ? N8 N7 Co2 114.6(9) . . ? C40 C35 C36 119.4(4) . . ? C40 C35 C41 122.4(4) . . ? C36 C35 C41 118.1(4) . . ? C35 C36 C37 119.5(4) . . ? C35 C36 H36 120.3 . . ? C37 C36 H36 120.3 . . ? C38 C37 C36 120.2(4) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C39 120.7(4) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C38 C39 C40 119.6(4) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C39 C40 C35 120.6(4) . . ? C39 C40 H40 119.7 . . ? C35 C40 H40 119.7 . . ? O5 C41 C35 119.7(4) . . ? O5 C41 C42 121.2(4) . . ? C35 C41 C42 118.8(4) . . ? C41 C42 C43 114.6(4) . . ? C41 C42 C25 108.3(3) . . ? C43 C42 C25 109.6(3) . . ? C41 C42 H42 108.1 . . ? C43 C42 H42 108.1 . . ? C25 C42 H42 108.1 . . ? N5 C43 C44 123.7(4) . . ? N5 C43 C42 118.6(4) . . ? C44 C43 C42 117.5(4) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O6 C45 N6 125.3(4) . . ? O6 C45 C46 115.8(4) . . ? N6 C45 C46 118.8(4) . . ? C51 C46 C47 117.4(4) . . ? C51 C46 C45 120.7(4) . . ? C47 C46 C45 121.8(4) . . ? C48 C47 C46 121.4(5) . . ? C48 C47 H47 119.3 . . ? C46 C47 H47 119.3 . . ? C49 C48 C47 119.8(5) . . ? C49 C48 H48 120.1 . . ? C47 C48 H48 120.1 . . ? C50 C49 C48 119.8(5) . . ? C50 C49 H49 120.1 . . ? C48 C49 H49 120.1 . . ? C49 C50 C51 120.4(5) . . ? C49 C50 H50 119.8 . . ? C51 C50 H50 119.8 . . ? C46 C51 C50 121.1(4) . . ? C46 C51 H51 119.4 . . ? C50 C51 H51 119.4 . . ? C53 C52 C57 118.7(5) . . ? C53 C52 C58 121.5(5) . . ? C57 C52 C58 119.7(4) . . ? C54 C53 C52 119.5(6) . . ? C54 C53 H53 120.3 . . ? C52 C53 H53 120.3 . . ? C55 C54 C53 120.7(6) . . ? C55 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C56 C55 C54 120.9(7) . . ? C56 C55 H55 119.6 . . ? C54 C55 H55 119.6 . . ? C55 C56 C57 120.0(6) . . ? C55 C56 H56 120.0 . . ? C57 C56 H56 120.0 . . ? C56 C57 C52 120.2(5) . . ? C56 C57 H57 119.9 . . ? C52 C57 H57 119.9 . . ? N8A C58 O7 122.8(5) . . ? C59 C58 O7 122.8(5) . . ? N8A C58 C52 121.8(4) . . ? C59 C58 C52 121.8(4) . . ? O7 C58 C52 115.4(4) . . ? C58 C59 C60 143.9(7) . . ? C58 C59 H59 108.0 . . ? C60 C59 H59 108.0 . . ? C58 N8A N7A 102.0(6) . . ? C60A C59A C62 138.1(7) . . ? C60A C59A H59A 111.0 . . ? C62 C59A H59A 111.0 . . ? C62 N8 N7 102.7(6) . . ? C59A C60A N7A 115.4(11) . . ? N7 C60 C59 107.9(13) . . ? N7 C60 C61 118(2) . . ? C59 C60 C61 133.8(13) . . ? O8 C62 N8 124.4(5) . . ? O8 C62 C59A 124.4(5) . . ? O8 C62 C63A 127.1(8) . . ? N8 C62 C63A 108.4(8) . . ? C59A C62 C63A 108.4(8) . . ? O8 C62 C63 107.9(5) . . ? N8 C62 C63 127.7(6) . . ? C59A C62 C63 127.7(6) . . ? C63A C62 C63 20.2(6) . . ? C68 C63 C64 119.6(9) . . ? C68 C63 C62 121.2(8) . . ? C64 C63 C62 119.2(8) . . ? C63 C64 C65 120.4(10) . . ? C63 C64 H64 119.8 . . ? C65 C64 H64 119.8 . . ? C66 C65 C64 119.5(12) . . ? C66 C65 H65 120.2 . . ? C64 C65 H65 120.2 . . ? C65 C66 C67 120.2(11) . . ? C65 C66 H66 119.9 . . ? C67 C66 H66 119.9 . . ? C68 C67 C66 119.2(9) . . ? C68 C67 H67 120.4 . . ? C66 C67 H67 120.4 . . ? C63 C68 C67 121.0(9) . . ? C63 C68 H68 119.5 . . ? C67 C68 H68 119.5 . . ? C64A C63A C68A 120.0 . . ? C64A C63A C62 123.8(10) . . ? C68A C63A C62 116.2(10) . . ? C63A C64A C65A 120.0 . . ? C63A C64A H64A 120.0 . . ? C65A C64A H64A 120.0 . . ? C66A C65A C64A 120.0 . . ? C66A C65A H65A 120.0 . . ? C64A C65A H65A 120.0 . . ? C65A C66A C67A 120.0 . . ? C65A C66A H66A 120.0 . . ? C67A C66A H66A 120.0 . . ? C66A C67A C68A 120.0 . . ? C66A C67A H67A 120.0 . . ? C68A C67A H67A 120.0 . . ? C67A C68A C63A 120.0 . . ? C67A C68A H68A 120.0 . . ? C63A C68A H68A 120.0 . . ? 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 N1 Co1 O1 C7 -3.6(3) . . . . ? O4 Co1 O1 C7 88.2(3) . . . . ? N3 Co1 O1 C7 171.4(3) . . . . ? O3 Co1 O1 C7 -94.9(3) . . . . ? N1 Co1 O2 C11 5.3(3) . . . . ? O4 Co1 O2 C11 -86.3(2) . . . . ? N3 Co1 O2 C11 -169.7(3) . . . . ? O3 Co1 O2 C11 96.6(2) . . . . ? O1 Co1 O3 C24 -93.0(4) . . . . ? N1 Co1 O3 C24 171.1(4) . . . . ? N3 Co1 O3 C24 -7.4(4) . . . . ? O2 Co1 O3 C24 87.7(4) . . . . ? O1 Co1 O4 C28 73.7(3) . . . . ? N1 Co1 O4 C28 169.7(3) . . . . ? N3 Co1 O4 C28 -12.3(3) . . . . ? O2 Co1 O4 C28 -106.8(3) . . . . ? O1 Co1 N1 C9 -1.0(4) . . . . ? O4 Co1 N1 C9 -88.8(4) . . . . ? O2 Co1 N1 C9 178.0(4) . . . . ? O3 Co1 N1 C9 86.0(4) . . . . ? O1 Co1 N1 N2 176.5(3) . . . . ? O4 Co1 N1 N2 88.7(3) . . . . ? O2 Co1 N1 N2 -4.5(3) . . . . ? O3 Co1 N1 N2 -96.6(3) . . . . ? C9 N1 N2 C11 -179.5(4) . . . . ? Co1 N1 N2 C11 2.7(4) . . . . ? O1 Co1 N3 C26 91.9(4) . . . . ? O4 Co1 N3 C26 180.0(4) . . . . ? O2 Co1 N3 C26 -87.2(4) . . . . ? O3 Co1 N3 C26 5.4(4) . . . . ? O1 Co1 N3 N4 -75.8(3) . . . . ? O4 Co1 N3 N4 12.3(3) . . . . ? O2 Co1 N3 N4 105.2(3) . . . . ? O3 Co1 N3 N4 -162.3(3) . . . . ? C26 N3 N4 C28 -178.6(4) . . . . ? Co1 N3 N4 C28 -9.3(4) . . . . ? C6 C1 C2 C3 -3.4(8) . . . . ? C7 C1 C2 C3 179.3(5) . . . . ? C1 C2 C3 C4 1.8(9) . . . . ? C2 C3 C4 C5 2.0(10) . . . . ? C3 C4 C5 C6 -4.0(11) . . . . ? C4 C5 C6 C1 2.4(10) . . . . ? C2 C1 C6 C5 1.3(8) . . . . ? C7 C1 C6 C5 178.5(5) . . . . ? Co1 O1 C7 C8 7.1(6) . . . . ? Co1 O1 C7 C1 -171.4(3) . . . . ? C6 C1 C7 O1 -142.7(5) . . . . ? C2 C1 C7 O1 34.6(6) . . . . ? C6 C1 C7 C8 38.8(7) . . . . ? C2 C1 C7 C8 -144.0(5) . . . . ? O1 C7 C8 C9 -5.9(7) . . . . ? C1 C7 C8 C9 172.5(4) . . . . ? N2 N1 C9 C8 -175.1(4) . . . . ? Co1 N1 C9 C8 2.3(6) . . . . ? N2 N1 C9 C10 1.4(6) . . . . ? Co1 N1 C9 C10 178.8(3) . . . . ? C7 C8 C9 N1 0.7(7) . . . . ? C7 C8 C9 C10 -175.9(4) . . . . ? N1 N2 C11 O2 2.3(5) . . . . ? N1 N2 C11 C12 -179.6(3) . . . . ? Co1 O2 C11 N2 -5.9(5) . . . . ? Co1 O2 C11 C12 176.1(3) . . . . ? N2 C11 C12 C17 -154.1(4) . . . . ? O2 C11 C12 C17 24.1(6) . . . . ? N2 C11 C12 C13 24.9(6) . . . . ? O2 C11 C12 C13 -156.9(4) . . . . ? C17 C12 C13 C14 2.2(7) . . . . ? C11 C12 C13 C14 -176.9(4) . . . . ? C12 C13 C14 C15 0.0(8) . . . . ? C13 C14 C15 C16 -0.6(8) . . . . ? C14 C15 C16 C17 -1.1(8) . . . . ? C13 C12 C17 C16 -3.9(7) . . . . ? C11 C12 C17 C16 175.2(4) . . . . ? C15 C16 C17 C12 3.4(7) . . . . ? C23 C18 C19 C20 -1.2(7) . . . . ? C24 C18 C19 C20 178.0(4) . . . . ? C18 C19 C20 C21 0.8(7) . . . . ? C19 C20 C21 C22 1.2(7) . . . . ? C20 C21 C22 C23 -2.8(7) . . . . ? C21 C22 C23 C18 2.4(7) . . . . ? C19 C18 C23 C22 -0.4(7) . . . . ? C24 C18 C23 C22 -179.6(4) . . . . ? Co1 O3 C24 C18 171.3(3) . . . . ? Co1 O3 C24 C25 -14.4(6) . . . . ? C23 C18 C24 O3 -162.2(4) . . . . ? C19 C18 C24 O3 18.5(6) . . . . ? C23 C18 C24 C25 23.4(6) . . . . ? C19 C18 C24 C25 -155.9(4) . . . . ? O3 C24 C25 C26 40.7(6) . . . . ? C18 C24 C25 C26 -145.0(4) . . . . ? O3 C24 C25 C42 -82.4(5) . . . . ? C18 C24 C25 C42 91.8(4) . . . . ? N4 N3 C26 C27 2.9(6) . . . . ? Co1 N3 C26 C27 -164.4(3) . . . . ? N4 N3 C26 C25 -174.8(4) . . . . ? Co1 N3 C26 C25 17.9(6) . . . . ? C24 C25 C26 N3 -42.1(6) . . . . ? C42 C25 C26 N3 80.0(5) . . . . ? C24 C25 C26 C27 140.1(4) . . . . ? C42 C25 C26 C27 -97.8(4) . . . . ? Co1 O4 C28 N4 11.5(5) . . . . ? Co1 O4 C28 C29 -170.2(3) . . . . ? N3 N4 C28 O4 -1.6(6) . . . . ? N3 N4 C28 C29 -179.8(4) . . . . ? O4 C28 C29 C34 -0.8(6) . . . . ? N4 C28 C29 C34 177.6(4) . . . . ? O4 C28 C29 C30 179.3(4) . . . . ? N4 C28 C29 C30 -2.3(6) . . . . ? C34 C29 C30 C31 -2.3(7) . . . . ? C28 C29 C30 C31 177.6(5) . . . . ? C29 C30 C31 C32 1.3(8) . . . . ? C30 C31 C32 C33 0.2(9) . . . . ? C31 C32 C33 C34 -0.7(8) . . . . ? C30 C29 C34 C33 1.9(7) . . . . ? C28 C29 C34 C33 -178.0(4) . . . . ? C32 C33 C34 C29 -0.3(7) . . . . ? N7A Co2 O5 C41 163.0(6) . . . . ? N5 Co2 O5 C41 -7.7(4) . . . . ? N7 Co2 O5 C41 -176.4(6) . . . . ? N7A Co2 O6 C45 -175.7(5) . . . . ? O8 Co2 O6 C45 82.5(3) . . . . ? O7 Co2 O6 C45 -97.8(3) . . . . ? N5 Co2 O6 C45 -5.4(3) . . . . ? N7 Co2 O6 C45 163.7(6) . . . . ? O5 Co2 O6 C45 41.2(15) . . . . ? O6 Co2 O7 C58 -83.7(3) . . . . ? N5 Co2 O7 C58 -167.2(3) . . . . ? N7 Co2 O7 C58 6.2(4) . . . . ? O5 Co2 O7 C58 99.5(3) . . . . ? N7A Co2 O8 C62 -0.8(5) . . . . ? O6 Co2 O8 C62 90.6(3) . . . . ? N5 Co2 O8 C62 174.0(3) . . . . ? N7 Co2 O8 C62 0.8(4) . . . . ? O5 Co2 O8 C62 -92.7(3) . . . . ? N7A Co2 N5 C43 -116(2) . . . . ? O6 Co2 N5 C43 -177.3(4) . . . . ? O8 Co2 N5 C43 91.2(4) . . . . ? O7 Co2 N5 C43 -88.0(4) . . . . ? N7 Co2 N5 C43 123.2(19) . . . . ? O5 Co2 N5 C43 6.3(4) . . . . ? O6 Co2 N5 N6 7.6(3) . . . . ? O8 Co2 N5 N6 -83.9(3) . . . . ? O7 Co2 N5 N6 96.8(3) . . . . ? O5 Co2 N5 N6 -168.9(3) . . . . ? C43 N5 N6 C45 176.5(4) . . . . ? Co2 N5 N6 C45 -7.8(4) . . . . ? O6 Co2 N7A C60A -84.6(9) . . . . ? O8 Co2 N7A C60A 7.0(10) . . . . ? O7 Co2 N7A C60A -173.8(10) . . . . ? N5 Co2 N7A C60A -144.9(17) . . . . ? N7 Co2 N7A C60A 2.6(11) . . . . ? O5 Co2 N7A C60A 92.5(9) . . . . ? O6 Co2 N7A N8A 81.5(8) . . . . ? O8 Co2 N7A N8A 173.0(7) . . . . ? O7 Co2 N7A N8A -7.8(7) . . . . ? O5 Co2 N7A N8A -101.4(7) . . . . ? N7A Co2 N7 C60 -9.4(12) . . . . ? O6 Co2 N7 C60 83.7(12) . . . . ? O8 Co2 N7 C60 175.0(12) . . . . ? O7 Co2 N7 C60 -5.8(12) . . . . ? N5 Co2 N7 C60 142.6(16) . . . . ? O5 Co2 N7 C60 -100.4(12) . . . . ? O6 Co2 N7 N8 -91.5(6) . . . . ? O8 Co2 N7 N8 -0.2(6) . . . . ? O7 Co2 N7 N8 179.0(6) . . . . ? O5 Co2 N7 N8 84.4(6) . . . . ? C40 C35 C36 C37 -0.4(7) . . . . ? C41 C35 C36 C37 176.6(4) . . . . ? C35 C36 C37 C38 -0.4(8) . . . . ? C36 C37 C38 C39 0.9(8) . . . . ? C37 C38 C39 C40 -0.7(8) . . . . ? C38 C39 C40 C35 -0.1(7) . . . . ? C36 C35 C40 C39 0.7(7) . . . . ? C41 C35 C40 C39 -176.2(4) . . . . ? Co2 O5 C41 C35 168.9(3) . . . . ? Co2 O5 C41 C42 -17.0(6) . . . . ? C40 C35 C41 O5 -178.8(4) . . . . ? C36 C35 C41 O5 4.3(6) . . . . ? C40 C35 C41 C42 7.0(6) . . . . ? C36 C35 C41 C42 -169.9(4) . . . . ? O5 C41 C42 C43 45.5(6) . . . . ? C35 C41 C42 C43 -140.3(4) . . . . ? O5 C41 C42 C25 -77.1(5) . . . . ? C35 C41 C42 C25 97.0(4) . . . . ? C26 C25 C42 C41 169.1(3) . . . . ? C24 C25 C42 C41 -63.7(4) . . . . ? C26 C25 C42 C43 43.5(4) . . . . ? C24 C25 C42 C43 170.6(3) . . . . ? N6 N5 C43 C44 8.7(6) . . . . ? Co2 N5 C43 C44 -166.2(3) . . . . ? N6 N5 C43 C42 -166.0(4) . . . . ? Co2 N5 C43 C42 19.1(6) . . . . ? C41 C42 C43 N5 -45.9(5) . . . . ? C25 C42 C43 N5 76.0(5) . . . . ? C41 C42 C43 C44 139.0(4) . . . . ? C25 C42 C43 C44 -99.1(4) . . . . ? Co2 O6 C45 N6 2.5(5) . . . . ? Co2 O6 C45 C46 179.9(3) . . . . ? N5 N6 C45 O6 3.5(6) . . . . ? N5 N6 C45 C46 -173.7(4) . . . . ? O6 C45 C46 C51 -8.7(6) . . . . ? N6 C45 C46 C51 168.8(4) . . . . ? O6 C45 C46 C47 171.1(4) . . . . ? N6 C45 C46 C47 -11.4(7) . . . . ? C51 C46 C47 C48 -1.9(8) . . . . ? C45 C46 C47 C48 178.2(5) . . . . ? C46 C47 C48 C49 0.5(9) . . . . ? C47 C48 C49 C50 1.2(9) . . . . ? C48 C49 C50 C51 -1.4(9) . . . . ? C47 C46 C51 C50 1.7(7) . . . . ? C45 C46 C51 C50 -178.4(4) . . . . ? C49 C50 C51 C46 -0.1(8) . . . . ? C57 C52 C53 C54 0.8(7) . . . . ? C58 C52 C53 C54 177.6(5) . . . . ? C52 C53 C54 C55 -0.8(9) . . . . ? C53 C54 C55 C56 -0.4(10) . . . . ? C54 C55 C56 C57 1.4(9) . . . . ? C55 C56 C57 C52 -1.4(8) . . . . ? C53 C52 C57 C56 0.2(7) . . . . ? C58 C52 C57 C56 -176.6(4) . . . . ? Co2 O7 C58 N8A -6.7(5) . . . . ? Co2 O7 C58 C59 -6.7(5) . . . . ? Co2 O7 C58 C52 171.3(3) . . . . ? C53 C52 C58 N8A -30.5(6) . . . . ? C57 C52 C58 N8A 146.2(4) . . . . ? C53 C52 C58 C59 -30.5(6) . . . . ? C57 C52 C58 C59 146.2(4) . . . . ? C53 C52 C58 O7 151.4(4) . . . . ? C57 C52 C58 O7 -31.9(6) . . . . ? O7 C58 C59 C60 5.5(11) . . . . ? C52 C58 C59 C60 -172.5(8) . . . . ? O7 C58 N8A N7A 0.5(7) . . . . ? C52 C58 N8A N7A -177.4(6) . . . . ? C60A N7A N8A C58 173.2(8) . . . . ? Co2 N7A N8A C58 6.2(8) . . . . ? C60 N7 N8 C62 -176.3(9) . . . . ? Co2 N7 N8 C62 -0.3(7) . . . . ? C62 C59A C60A N7A 9.6(13) . . . . ? N8A N7A C60A C59A -177.3(7) . . . . ? Co2 N7A C60A C59A -10.6(13) . . . . ? N8 N7 C60 C59 179.3(6) . . . . ? Co2 N7 C60 C59 4.1(15) . . . . ? N8 N7 C60 C61 3.8(13) . . . . ? Co2 N7 C60 C61 -171.4(7) . . . . ? C58 C59 C60 N7 -3.3(15) . . . . ? C58 C59 C60 C61 171.1(7) . . . . ? Co2 O8 C62 N8 -1.4(5) . . . . ? Co2 O8 C62 C59A -1.4(5) . . . . ? Co2 O8 C62 C63A -176.1(8) . . . . ? Co2 O8 C62 C63 176.6(4) . . . . ? N7 N8 C62 O8 1.0(7) . . . . ? N7 N8 C62 C63A 176.6(8) . . . . ? N7 N8 C62 C63 -176.5(7) . . . . ? C60A C59A C62 O8 -3.0(10) . . . . ? C60A C59A C62 C63A 172.6(10) . . . . ? C60A C59A C62 C63 179.5(8) . . . . ? O8 C62 C63 C68 -28.6(9) . . . . ? N8 C62 C63 C68 149.2(7) . . . . ? C59A C62 C63 C68 149.2(7) . . . . ? C63A C62 C63 C68 169(3) . . . . ? O8 C62 C63 C64 153.5(7) . . . . ? N8 C62 C63 C64 -28.6(11) . . . . ? C59A C62 C63 C64 -28.6(11) . . . . ? C63A C62 C63 C64 -9(2) . . . . ? C68 C63 C64 C65 1.2(14) . . . . ? C62 C63 C64 C65 179.1(9) . . . . ? C63 C64 C65 C66 2.1(16) . . . . ? C64 C65 C66 C67 -4.4(16) . . . . ? C65 C66 C67 C68 3.4(15) . . . . ? C64 C63 C68 C67 -2.2(13) . . . . ? C62 C63 C68 C67 180.0(8) . . . . ? C66 C67 C68 C63 0.0(14) . . . . ? O8 C62 C63A C64A 168.0(7) . . . . ? N8 C62 C63A C64A -7.4(12) . . . . ? C59A C62 C63A C64A -7.4(12) . . . . ? C63 C62 C63A C64A -171(3) . . . . ? O8 C62 C63A C68A -12.6(12) . . . . ? N8 C62 C63A C68A 172.0(8) . . . . ? C59A C62 C63A C68A 172.0(8) . . . . ? C63 C62 C63A C68A 8(2) . . . . ? C62 C63A C64A C65A 179.4(14) . . . . ? C62 C63A C68A C67A -179.4(13) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.641 _refine_diff_density_min -0.591 _refine_diff_density_rms 0.086