Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Matilde Fondo' _publ_contact_author_address ; Departmento de Quimica Inorganica Universidade de Santiago de Compostela Lugo 27002 SPAIN ; _publ_contact_author_email QIMATF69@USC.ES _publ_section_title ; Dinuclear Co(III)/Co(III) and Co(II)/Co(III) mixed-valent complexes: synthetic control of the cobalt oxidation level ; loop_ _publ_author_name 'Matilde Fondo' 'Noelia Ocampo' 'Ana M. Garcia-Deibe' 'Montserrat Corbella' 'Joan Cano' ; M.S.El Fallah ; J.Sanmartin 'Manuel R. Bermejo' data_1 _database_code_depnum_ccdc_archive 'CCDC 614582' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H36 Co2 N4 O8, C H4 O, 1.5(H2 O)' _chemical_formula_sum 'C33 H43 Co12 N4 O10.50' _chemical_formula_weight 781.57 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 P21/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.691(2) _cell_length_b 16.891(3) _cell_length_c 18.970(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.238(3) _cell_angle_gamma 90.00 _cell_volume 3390.3(10) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1012 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 26.015 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.531 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1628 _exptl_absorpt_coefficient_mu 1.044 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7831 _exptl_absorpt_correction_T_max 0.8938 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31990 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.0767 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 28.28 _reflns_number_total 8199 _reflns_number_gt 4985 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction ? _computing_structure_solution 'SIR-92 (Altomare, 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+10.2970P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8199 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1123 _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.1254 _refine_ls_wR_factor_gt 0.0999 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.002 _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 Co11 Co 0.22638(5) 0.02750(3) 0.27729(3) 0.02089(13) Uani 1 1 d . . . Co12 Co -0.01458(5) -0.04824(3) 0.27542(3) 0.02343(13) Uani 1 1 d . . . O101 O 0.1687(3) 0.12862(15) 0.24913(14) 0.0248(6) Uani 1 1 d . . . O102 O -0.1186(2) 0.03926(15) 0.24890(14) 0.0259(6) Uani 1 1 d . . . O103 O 0.0932(2) -0.01468(14) 0.20726(13) 0.0213(6) Uani 1 1 d . . . N101 N 0.3459(3) 0.02351(18) 0.21348(17) 0.0230(7) Uani 1 1 d . . . N102 N -0.1060(3) -0.11805(19) 0.20988(18) 0.0265(7) Uani 1 1 d . . . N103 N 0.2901(3) -0.08015(18) 0.30801(17) 0.0236(7) Uani 1 1 d . . . N104 N 0.0975(3) -0.14111(19) 0.30504(18) 0.0282(8) Uani 1 1 d . . . O11 O 0.3338(2) 0.06947(16) 0.35631(14) 0.0260(6) Uani 1 1 d . . . O21 O -0.1011(3) -0.06917(18) 0.35303(15) 0.0351(7) Uani 1 1 d . . . O1S O 0.0998(2) 0.01607(15) 0.33704(13) 0.0246(6) Uani 1 1 d . . . C1S C 0.0598(4) 0.0827(3) 0.3722(2) 0.0341(10) Uani 1 1 d . . . H1S1 H 0.1324 0.1065 0.4021 0.051 Uiso 1 1 calc R . . H1S2 H -0.0034 0.0667 0.4020 0.051 Uiso 1 1 calc R . . H1S3 H 0.0226 0.1216 0.3369 0.051 Uiso 1 1 calc R . . O12 O 0.4984(3) 0.11963(18) 0.30971(15) 0.0337(7) Uani 1 1 d . . . C11 C 0.4415(4) 0.1043(2) 0.3599(2) 0.0257(9) Uani 1 1 d . . . C12 C 0.4969(4) 0.1262(3) 0.4352(2) 0.0384(11) Uani 1 1 d . . . H12A H 0.5888 0.1315 0.4384 0.058 Uiso 1 1 calc R . . H12B H 0.4771 0.0846 0.4680 0.058 Uiso 1 1 calc R . . H12C H 0.4607 0.1765 0.4482 0.058 Uiso 1 1 calc R . . O22 O -0.2930(13) -0.1112(7) 0.3025(9) 0.049(6) Uani 0.50 1 d P . . O22' O -0.280(3) -0.1463(13) 0.3106(19) 0.035(6) Uani 0.25 1 d P A 1 O22" O -0.293(2) -0.0747(10) 0.3051(13) 0.023(4) Uani 0.25 1 d P A 2 C21 C -0.2163(4) -0.0892(3) 0.3549(3) 0.0425(12) Uani 1 1 d . A . C22 C -0.2549(5) -0.0850(4) 0.4280(3) 0.0651(18) Uani 1 1 d . . . H22A H -0.2594 -0.0294 0.4424 0.098 Uiso 1 1 calc R A . H22B H -0.1925 -0.1129 0.4620 0.098 Uiso 1 1 calc R . . H22C H -0.3379 -0.1098 0.4273 0.098 Uiso 1 1 calc R . . C100 C 0.1592(4) 0.1486(2) 0.1817(2) 0.0239(8) Uani 1 1 d . . . C101 C 0.0595(4) 0.1998(2) 0.1537(2) 0.0277(9) Uani 1 1 d . . . H101 H 0.0004 0.2172 0.1833 0.033 Uiso 1 1 calc R . . C102 C 0.0475(4) 0.2247(2) 0.0842(2) 0.0345(10) Uani 1 1 d . . . H102 H -0.0212 0.2580 0.0662 0.041 Uiso 1 1 calc R . . C103 C 0.1340(5) 0.2020(3) 0.0391(2) 0.0391(11) Uani 1 1 d . . . H103 H 0.1261 0.2208 -0.0085 0.047 Uiso 1 1 calc R . . C104 C 0.2304(4) 0.1521(2) 0.0655(2) 0.0333(10) Uani 1 1 d . . . H104 H 0.2898 0.1366 0.0354 0.040 Uiso 1 1 calc R . . C105 C 0.2440(4) 0.1233(2) 0.1353(2) 0.0249(9) Uani 1 1 d . . . C106 C 0.3405(4) 0.0653(2) 0.1570(2) 0.0254(9) Uani 1 1 d . . . H106 H 0.4041 0.0577 0.1275 0.031 Uiso 1 1 calc R . . C107 C 0.4417(4) -0.0395(2) 0.2271(2) 0.0280(9) Uani 1 1 d . . . H10A H 0.5275 -0.0163 0.2311 0.034 Uiso 1 1 calc R . . H10B H 0.4316 -0.0778 0.1872 0.034 Uiso 1 1 calc R . . C108 C 0.4249(4) -0.0812(2) 0.2958(2) 0.0295(9) Uani 1 1 d . . . H10C H 0.4540 -0.1367 0.2939 0.035 Uiso 1 1 calc R . . H10D H 0.4777 -0.0547 0.3362 0.035 Uiso 1 1 calc R . . C109 C 0.2778(4) -0.0974(3) 0.3846(2) 0.0296(9) Uani 1 1 d . . . H10E H 0.2786 -0.0477 0.4123 0.035 Uiso 1 1 calc R . . H10F H 0.3480 -0.1316 0.4065 0.035 Uiso 1 1 calc R . . C110 C 0.1519(4) -0.1397(3) 0.3826(2) 0.0354(11) Uani 1 1 d . . . H11A H 0.1642 -0.1941 0.4017 0.042 Uiso 1 1 calc R . . H11B H 0.0958 -0.1105 0.4107 0.042 Uiso 1 1 calc R . . C111 C 0.0134(4) -0.2118(2) 0.2894(3) 0.0366(11) Uani 1 1 d . . . H11C H -0.0405 -0.2180 0.3273 0.044 Uiso 1 1 calc R . . H11D H 0.0656 -0.2601 0.2887 0.044 Uiso 1 1 calc R . . C112 C -0.0697(4) -0.2019(2) 0.2177(3) 0.0359(11) Uani 1 1 d . . . H11E H -0.0228 -0.2181 0.1787 0.043 Uiso 1 1 calc R . . H11F H -0.1460 -0.2355 0.2157 0.043 Uiso 1 1 calc R . . C113 C -0.1901(4) -0.0978(2) 0.1576(2) 0.0267(9) Uani 1 1 d . . . H113 H -0.2253 -0.1385 0.1262 0.032 Uiso 1 1 calc R . . C114 C -0.2348(3) -0.0187(2) 0.1431(2) 0.0243(8) Uani 1 1 d . . . C115 C -0.3226(4) -0.0057(3) 0.0812(2) 0.0313(10) Uani 1 1 d . . . H115 H -0.3484 -0.0492 0.0509 0.038 Uiso 1 1 calc R . . C116 C -0.3715(4) 0.0675(3) 0.0638(2) 0.0346(10) Uani 1 1 d . . . H116 H -0.4304 0.0752 0.0218 0.042 Uiso 1 1 calc R . . C117 C -0.3332(4) 0.1306(3) 0.1087(2) 0.0327(10) Uani 1 1 d . . . H117 H -0.3656 0.1820 0.0966 0.039 Uiso 1 1 calc R . . C118 C -0.2494(4) 0.1203(2) 0.1703(2) 0.0305(9) Uani 1 1 d . . . H118 H -0.2261 0.1645 0.2003 0.037 Uiso 1 1 calc R . . C119 C -0.1976(4) 0.0455(2) 0.1894(2) 0.0255(9) Uani 1 1 d . . . C120 C 0.2140(4) -0.1455(2) 0.2698(2) 0.0284(9) Uani 1 1 d . . . H120 H 0.2575 -0.1970 0.2826 0.034 Uiso 1 1 calc R . . C121 C 0.1907(4) -0.1381(2) 0.1906(2) 0.0264(9) Uani 1 1 d . . . C122 C 0.2301(4) -0.1953(2) 0.1455(2) 0.0325(10) Uani 1 1 d . . . H122 H 0.2723 -0.2416 0.1648 0.039 Uiso 1 1 calc R . . C123 C 0.2075(4) -0.1843(3) 0.0731(3) 0.0359(11) Uani 1 1 d . . . H123 H 0.2342 -0.2232 0.0422 0.043 Uiso 1 1 calc R . . C124 C 0.1454(4) -0.1162(2) 0.0446(2) 0.0318(10) Uani 1 1 d . . . H124 H 0.1308 -0.1087 -0.0056 0.038 Uiso 1 1 calc R . . C125 C 0.1047(4) -0.0595(2) 0.0892(2) 0.0270(9) Uani 1 1 d . . . H125 H 0.0613 -0.0136 0.0699 0.032 Uiso 1 1 calc R . . C126 C 0.1284(3) -0.0706(2) 0.1619(2) 0.0227(8) Uani 1 1 d . . . O1W O -0.2455(4) 0.1212(3) 0.3507(2) 0.0624(13) Uani 1 1 d . . . H1W1 H -0.312(5) 0.123(3) 0.333(3) 0.049(18) Uiso 1 1 d . . . H1W2 H -0.203(8) 0.089(5) 0.321(4) 0.13(3) Uiso 1 1 d . . . O2W O -0.0959(8) 0.2842(5) 0.2833(6) 0.083(3) Uani 0.50 1 d P . . H2W1 H -0.1341 0.3193 0.2534 0.080 Uiso 0.50 1 d P . . H2W2 H -0.1156 0.2730 0.3253 0.080 Uiso 0.50 1 d P . . O2S O -0.1590(5) 0.2491(3) 0.4237(3) 0.1009(18) Uani 1 1 d . . . H2S H -0.1767 0.1946 0.3902 0.080 Uiso 1 1 d . . . C2S C -0.0415(6) 0.2501(6) 0.4537(5) 0.085(4) Uani 1 1 d . . . H2S1 H 0.0127 0.2656 0.4186 0.128 Uiso 1 1 calc R . . H2S2 H -0.0172 0.1973 0.4721 0.128 Uiso 1 1 calc R . . H2S3 H -0.0317 0.2883 0.4931 0.128 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 Co11 0.0202(3) 0.0195(3) 0.0220(3) -0.0003(2) -0.0003(2) 0.0002(2) Co12 0.0197(3) 0.0225(3) 0.0275(3) 0.0019(2) 0.0013(2) 0.0012(2) O101 0.0312(15) 0.0195(14) 0.0228(14) -0.0014(11) 0.0008(12) 0.0022(11) O102 0.0263(14) 0.0250(15) 0.0252(14) -0.0044(11) -0.0002(11) 0.0052(11) O103 0.0207(13) 0.0185(13) 0.0238(14) -0.0032(11) 0.0006(11) 0.0016(10) N101 0.0234(17) 0.0179(16) 0.0265(17) -0.0029(14) -0.0005(14) -0.0014(13) N102 0.0198(17) 0.0236(18) 0.036(2) 0.0023(15) 0.0026(15) -0.0011(13) N103 0.0186(16) 0.0208(17) 0.0292(18) 0.0000(14) -0.0042(14) 0.0015(13) N104 0.0242(18) 0.0228(18) 0.036(2) 0.0051(15) -0.0015(15) -0.0029(14) O11 0.0243(15) 0.0316(16) 0.0216(14) -0.0020(12) 0.0012(11) -0.0021(12) O21 0.0261(16) 0.0483(19) 0.0310(16) 0.0088(14) 0.0044(13) -0.0034(14) O1S 0.0258(15) 0.0251(14) 0.0225(14) 0.0015(11) 0.0022(11) 0.0019(11) C1S 0.030(2) 0.043(3) 0.029(2) -0.006(2) 0.0032(18) 0.0026(19) O12 0.0302(16) 0.0402(18) 0.0294(16) -0.0020(13) -0.0003(13) -0.0097(13) C11 0.028(2) 0.0192(19) 0.028(2) -0.0024(16) -0.0019(17) 0.0010(16) C12 0.034(2) 0.048(3) 0.032(2) -0.009(2) 0.000(2) -0.005(2) O22 0.028(7) 0.059(16) 0.061(8) -0.019(13) 0.014(5) -0.019(12) O22' 0.031(9) 0.027(14) 0.051(11) 0.000(11) 0.013(7) 0.001(10) O22" 0.028(8) 0.012(10) 0.027(8) -0.004(7) -0.005(6) -0.003(8) C21 0.026(2) 0.064(3) 0.038(3) 0.012(2) 0.005(2) 0.007(2) C22 0.041(3) 0.113(5) 0.043(3) 0.020(3) 0.012(2) -0.008(3) C100 0.029(2) 0.0142(18) 0.027(2) -0.0023(15) -0.0002(17) -0.0064(15) C101 0.031(2) 0.0159(19) 0.034(2) -0.0006(17) -0.0028(18) -0.0025(16) C102 0.042(3) 0.022(2) 0.034(2) 0.0017(18) -0.012(2) -0.0034(18) C103 0.057(3) 0.027(2) 0.031(2) 0.0056(19) -0.002(2) -0.002(2) C104 0.044(3) 0.027(2) 0.029(2) 0.0001(18) 0.007(2) -0.0066(19) C105 0.031(2) 0.022(2) 0.022(2) -0.0017(16) 0.0021(17) -0.0085(16) C106 0.023(2) 0.023(2) 0.031(2) -0.0036(17) 0.0060(17) -0.0055(16) C107 0.019(2) 0.026(2) 0.038(2) -0.0016(18) 0.0023(17) 0.0028(16) C108 0.015(2) 0.030(2) 0.041(3) 0.0021(19) -0.0035(17) 0.0033(16) C109 0.027(2) 0.031(2) 0.029(2) 0.0084(18) -0.0017(17) 0.0016(17) C110 0.032(2) 0.034(2) 0.037(3) 0.016(2) -0.0068(19) -0.0017(19) C111 0.028(2) 0.024(2) 0.056(3) 0.008(2) -0.002(2) -0.0017(17) C112 0.028(2) 0.023(2) 0.055(3) -0.002(2) 0.000(2) 0.0009(17) C113 0.020(2) 0.029(2) 0.032(2) -0.0050(18) 0.0074(17) -0.0025(16) C114 0.0168(19) 0.031(2) 0.026(2) -0.0011(17) 0.0039(15) 0.0008(16) C115 0.024(2) 0.039(2) 0.030(2) -0.0054(19) 0.0036(17) -0.0006(18) C116 0.026(2) 0.047(3) 0.030(2) 0.005(2) 0.0017(18) 0.0075(19) C117 0.030(2) 0.034(2) 0.035(2) 0.0038(19) 0.0076(19) 0.0095(19) C118 0.032(2) 0.031(2) 0.029(2) -0.0019(18) 0.0044(18) 0.0071(18) C119 0.0196(19) 0.029(2) 0.028(2) -0.0012(17) 0.0051(16) 0.0048(16) C120 0.021(2) 0.020(2) 0.042(3) 0.0032(18) -0.0007(18) 0.0021(16) C121 0.021(2) 0.0192(19) 0.037(2) -0.0031(17) -0.0013(17) -0.0001(15) C122 0.023(2) 0.021(2) 0.053(3) -0.0123(19) 0.0013(19) 0.0039(16) C123 0.028(2) 0.032(2) 0.048(3) -0.020(2) 0.007(2) -0.0009(18) C124 0.027(2) 0.034(2) 0.034(2) -0.0116(19) 0.0039(18) -0.0059(18) C125 0.023(2) 0.026(2) 0.030(2) -0.0036(17) -0.0007(17) -0.0031(16) C126 0.0198(19) 0.0155(18) 0.032(2) -0.0040(16) 0.0013(16) 0.0005(14) O1W 0.027(2) 0.094(3) 0.064(3) -0.042(2) -0.0030(19) 0.007(2) O2W 0.054(5) 0.048(5) 0.155(9) -0.033(5) 0.042(6) -0.004(4) O2S 0.082(4) 0.068(3) 0.143(5) -0.024(3) -0.019(3) 0.021(3) C2S 0.022(4) 0.075(7) 0.153(9) -0.067(6) -0.009(5) 0.002(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co11 O101 1.868(3) . ? Co11 N101 1.883(3) . ? Co11 O11 1.891(3) . ? Co11 O1S 1.895(3) . ? Co11 O103 1.938(2) . ? Co11 N103 1.999(3) . ? Co11 Co12 2.8719(9) . ? Co12 O102 1.875(3) . ? Co12 O21 1.881(3) . ? Co12 N102 1.882(3) . ? Co12 O1S 1.906(3) . ? Co12 O103 1.936(3) . ? Co12 N104 2.005(3) . ? O101 C100 1.313(4) . ? O102 C119 1.313(4) . ? O103 C126 1.366(4) . ? N101 C106 1.278(5) . ? N101 C107 1.474(5) . ? N102 C113 1.285(5) . ? N102 C112 1.471(5) . ? N103 C108 1.493(5) . ? N103 C120 1.496(5) . ? N103 C109 1.506(5) . ? N104 C120 1.497(5) . ? N104 C111 1.499(5) . ? N104 C110 1.502(5) . ? O11 C11 1.287(5) . ? O21 C21 1.284(5) . ? O1S C1S 1.406(5) . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? O12 C11 1.229(5) . ? C11 C12 1.512(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? O22 O22" 0.619(15) . ? O22 O22' 0.62(2) . ? O22 C21 1.252(17) . ? O22' C21 1.39(3) . ? O22" C21 1.18(2) . ? C21 C22 1.504(7) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C100 C101 1.415(5) . ? C100 C105 1.417(6) . ? C101 C102 1.372(6) . ? C101 H101 0.9500 . ? C102 C103 1.399(7) . ? C102 H102 0.9500 . ? C103 C104 1.369(6) . ? C103 H103 0.9500 . ? C104 C105 1.399(5) . ? C104 H104 0.9500 . ? C105 C106 1.439(5) . ? C106 H106 0.9500 . ? C107 C108 1.515(6) . ? C107 H10A 0.9900 . ? C107 H10B 0.9900 . ? C108 H10C 0.9900 . ? C108 H10D 0.9900 . ? C109 C110 1.518(6) . ? C109 H10E 0.9900 . ? C109 H10F 0.9900 . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.523(6) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 C114 1.433(5) . ? C113 H113 0.9500 . ? C114 C115 1.410(5) . ? C114 C119 1.416(5) . ? C115 C116 1.365(6) . ? C115 H115 0.9500 . ? C116 C117 1.388(6) . ? C116 H116 0.9500 . ? C117 C118 1.378(6) . ? C117 H117 0.9500 . ? C118 C119 1.407(5) . ? C118 H118 0.9500 . ? C120 C121 1.492(6) . ? C120 H120 1.0000 . ? C121 C126 1.392(5) . ? C121 C122 1.395(5) . ? C122 C123 1.373(6) . ? C122 H122 0.9500 . ? C123 C124 1.398(6) . ? C123 H123 0.9500 . ? C124 C125 1.390(6) . ? C124 H124 0.9500 . ? C125 C126 1.379(5) . ? C125 H125 0.9500 . ? O1W H1W1 0.74(6) . ? O1W H1W2 0.95(8) . ? O2W H2W1 0.8794 . ? O2W H2W2 0.8732 . ? O2S C2S 1.303(7) . ? O2S H2S 1.1185 . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? 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 O101 Co11 N101 94.35(13) . . ? O101 Co11 O11 91.27(11) . . ? N101 Co11 O11 97.59(12) . . ? O101 Co11 O1S 91.68(12) . . ? N101 Co11 O1S 171.54(12) . . ? O11 Co11 O1S 88.19(11) . . ? O101 Co11 O103 87.71(11) . . ? N101 Co11 O103 92.63(12) . . ? O11 Co11 O103 169.78(11) . . ? O1S Co11 O103 81.67(11) . . ? O101 Co11 N103 179.31(13) . . ? N101 Co11 N103 85.44(14) . . ? O11 Co11 N103 88.11(12) . . ? O1S Co11 N103 88.60(12) . . ? O103 Co11 N103 92.96(11) . . ? O101 Co11 Co12 98.32(9) . . ? N101 Co11 Co12 131.78(9) . . ? O11 Co11 Co12 128.21(8) . . ? O1S Co11 Co12 41.07(8) . . ? O103 Co11 Co12 42.12(8) . . ? N103 Co11 Co12 82.30(9) . . ? O102 Co12 O21 91.08(13) . . ? O102 Co12 N102 94.85(13) . . ? O21 Co12 N102 97.60(14) . . ? O102 Co12 O1S 91.11(11) . . ? O21 Co12 O1S 88.35(12) . . ? N102 Co12 O1S 171.48(13) . . ? O102 Co12 O103 88.68(11) . . ? O21 Co12 O103 169.82(12) . . ? N102 Co12 O103 92.57(13) . . ? O1S Co12 O103 81.47(11) . . ? O102 Co12 N104 179.23(13) . . ? O21 Co12 N104 88.55(14) . . ? N102 Co12 N104 85.87(14) . . ? O1S Co12 N104 88.20(12) . . ? O103 Co12 N104 91.56(12) . . ? O102 Co12 Co11 98.56(9) . . ? O21 Co12 Co11 127.93(9) . . ? N102 Co12 Co11 131.85(10) . . ? O1S Co12 Co11 40.79(8) . . ? O103 Co12 Co11 42.20(7) . . ? N104 Co12 Co11 81.14(9) . . ? C100 O101 Co11 119.3(2) . . ? C119 O102 Co12 125.3(2) . . ? C126 O103 Co12 117.5(2) . . ? C126 O103 Co11 116.4(2) . . ? Co12 O103 Co11 95.68(11) . . ? C106 N101 C107 119.5(3) . . ? C106 N101 Co11 124.5(3) . . ? C107 N101 Co11 115.6(2) . . ? C113 N102 C112 118.6(3) . . ? C113 N102 Co12 125.6(3) . . ? C112 N102 Co12 115.6(3) . . ? C108 N103 C120 112.8(3) . . ? C108 N103 C109 111.5(3) . . ? C120 N103 C109 102.0(3) . . ? C108 N103 Co11 105.2(2) . . ? C120 N103 Co11 113.0(2) . . ? C109 N103 Co11 112.6(2) . . ? C120 N104 C111 112.7(3) . . ? C120 N104 C110 102.0(3) . . ? C111 N104 C110 110.1(3) . . ? C120 N104 Co12 114.6(2) . . ? C111 N104 Co12 104.5(2) . . ? C110 N104 Co12 113.2(3) . . ? C11 O11 Co11 130.6(3) . . ? C21 O21 Co12 130.8(3) . . ? C1S O1S Co11 119.6(2) . . ? C1S O1S Co12 122.3(2) . . ? Co11 O1S Co12 98.14(12) . . ? O1S C1S H1S1 109.5 . . ? O1S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? O1S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? O12 C11 O11 126.4(4) . . ? O12 C11 C12 120.7(4) . . ? O11 C11 C12 112.8(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O21 C21 O22' 123.6(16) . . ? O22" C21 C22 118.4(14) . . ? O22 C21 C22 120.8(7) . . ? O21 C21 C22 113.9(4) . . ? O22' C21 C22 114.6(16) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O101 C100 C101 118.2(4) . . ? O101 C100 C105 124.1(4) . . ? C101 C100 C105 117.8(4) . . ? C102 C101 C100 120.6(4) . . ? C102 C101 H101 119.7 . . ? C100 C101 H101 119.7 . . ? C101 C102 C103 121.6(4) . . ? C101 C102 H102 119.2 . . ? C103 C102 H102 119.2 . . ? C104 C103 C102 118.3(4) . . ? C104 C103 H103 120.9 . . ? C102 C103 H103 120.9 . . ? C103 C104 C105 122.1(4) . . ? C103 C104 H104 119.0 . . ? C105 C104 H104 119.0 . . ? C104 C105 C100 119.6(4) . . ? C104 C105 C106 118.8(4) . . ? C100 C105 C106 121.6(3) . . ? N101 C106 C105 124.1(4) . . ? N101 C106 H106 118.0 . . ? C105 C106 H106 118.0 . . ? N101 C107 C108 108.7(3) . . ? N101 C107 H10A 109.9 . . ? C108 C107 H10A 109.9 . . ? N101 C107 H10B 109.9 . . ? C108 C107 H10B 109.9 . . ? H10A C107 H10B 108.3 . . ? N103 C108 C107 111.4(3) . . ? N103 C108 H10C 109.4 . . ? C107 C108 H10C 109.4 . . ? N103 C108 H10D 109.4 . . ? C107 C108 H10D 109.4 . . ? H10C C108 H10D 108.0 . . ? N103 C109 C110 105.4(3) . . ? N103 C109 H10E 110.7 . . ? C110 C109 H10E 110.7 . . ? N103 C109 H10F 110.7 . . ? C110 C109 H10F 110.7 . . ? H10E C109 H10F 108.8 . . ? N104 C110 C109 104.5(3) . . ? N104 C110 H11A 110.9 . . ? C109 C110 H11A 110.9 . . ? N104 C110 H11B 110.9 . . ? C109 C110 H11B 110.9 . . ? H11A C110 H11B 108.9 . . ? N104 C111 C112 110.3(3) . . ? N104 C111 H11C 109.6 . . ? C112 C111 H11C 109.6 . . ? N104 C111 H11D 109.6 . . ? C112 C111 H11D 109.6 . . ? H11C C111 H11D 108.1 . . ? N102 C112 C111 107.9(3) . . ? N102 C112 H11E 110.1 . . ? C111 C112 H11E 110.1 . . ? N102 C112 H11F 110.1 . . ? C111 C112 H11F 110.1 . . ? H11E C112 H11F 108.4 . . ? N102 C113 C114 125.0(4) . . ? N102 C113 H113 117.5 . . ? C114 C113 H113 117.5 . . ? C115 C114 C119 119.5(4) . . ? C115 C114 C113 118.0(4) . . ? C119 C114 C113 122.5(4) . . ? C116 C115 C114 121.9(4) . . ? C116 C115 H115 119.0 . . ? C114 C115 H115 119.0 . . ? C115 C116 C117 118.5(4) . . ? C115 C116 H116 120.7 . . ? C117 C116 H116 120.7 . . ? C118 C117 C116 121.5(4) . . ? C118 C117 H117 119.2 . . ? C116 C117 H117 119.2 . . ? C117 C118 C119 121.1(4) . . ? C117 C118 H118 119.5 . . ? C119 C118 H118 119.5 . . ? O102 C119 C118 118.3(4) . . ? O102 C119 C114 124.2(4) . . ? C118 C119 C114 117.5(4) . . ? C121 C120 N103 115.2(3) . . ? C121 C120 N104 114.6(3) . . ? N103 C120 N104 100.2(3) . . ? C121 C120 H120 108.8 . . ? N103 C120 H120 108.8 . . ? N104 C120 H120 108.8 . . ? C126 C121 C122 119.8(4) . . ? C126 C121 C120 117.6(4) . . ? C122 C121 C120 122.6(4) . . ? C123 C122 C121 119.7(4) . . ? C123 C122 H122 120.1 . . ? C121 C122 H122 120.1 . . ? C122 C123 C124 120.2(4) . . ? C122 C123 H123 119.9 . . ? C124 C123 H123 119.9 . . ? C125 C124 C123 120.3(4) . . ? C125 C124 H124 119.8 . . ? C123 C124 H124 119.8 . . ? C126 C125 C124 119.1(4) . . ? C126 C125 H125 120.4 . . ? C124 C125 H125 120.4 . . ? O103 C126 C125 120.5(3) . . ? O103 C126 C121 118.7(3) . . ? C125 C126 C121 120.8(4) . . ? H1W1 O1W H1W2 105(6) . . ? H2W1 O2W H2W2 125.8 . . ? C2S O2S H2S 109.5 . . ? O2S C2S H2S1 109.5 . . ? O2S C2S H2S2 109.5 . . ? O2S C2S H2S3 109.5 . . ? 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 O101 Co11 Co12 O102 -1.26(12) . . . . ? N101 Co11 Co12 O102 -104.76(16) . . . . ? O11 Co11 Co12 O102 97.00(13) . . . . ? O1S Co11 Co12 O102 81.69(14) . . . . ? O103 Co11 Co12 O102 -78.43(14) . . . . ? N103 Co11 Co12 O102 178.44(13) . . . . ? O101 Co11 Co12 O21 -99.40(15) . . . . ? N101 Co11 Co12 O21 157.10(18) . . . . ? O11 Co11 Co12 O21 -1.14(16) . . . . ? O1S Co11 Co12 O21 -16.45(17) . . . . ? O103 Co11 Co12 O21 -176.57(17) . . . . ? N103 Co11 Co12 O21 80.30(15) . . . . ? O101 Co11 Co12 N102 103.20(16) . . . . ? N101 Co11 Co12 N102 -0.30(19) . . . . ? O11 Co11 Co12 N102 -158.54(17) . . . . ? O1S Co11 Co12 N102 -173.85(18) . . . . ? O103 Co11 Co12 N102 26.03(17) . . . . ? N103 Co11 Co12 N102 -77.10(16) . . . . ? O101 Co11 Co12 O1S -82.95(14) . . . . ? N101 Co11 Co12 O1S 173.55(18) . . . . ? O11 Co11 Co12 O1S 15.31(16) . . . . ? O103 Co11 Co12 O1S -160.11(16) . . . . ? N103 Co11 Co12 O1S 96.75(15) . . . . ? O101 Co11 Co12 O103 77.17(13) . . . . ? N101 Co11 Co12 O103 -26.33(17) . . . . ? O11 Co11 Co12 O103 175.42(15) . . . . ? O1S Co11 Co12 O103 160.11(16) . . . . ? N103 Co11 Co12 O103 -103.13(14) . . . . ? O101 Co11 Co12 N104 179.46(13) . . . . ? N101 Co11 Co12 N104 75.96(17) . . . . ? O11 Co11 Co12 N104 -82.28(15) . . . . ? O1S Co11 Co12 N104 -97.59(16) . . . . ? O103 Co11 Co12 N104 102.29(15) . . . . ? N103 Co11 Co12 N104 -0.84(14) . . . . ? N101 Co11 O101 C100 37.5(3) . . . . ? O11 Co11 O101 C100 135.2(3) . . . . ? O1S Co11 O101 C100 -136.6(3) . . . . ? O103 Co11 O101 C100 -55.0(3) . . . . ? Co12 Co11 O101 C100 -95.8(3) . . . . ? O21 Co12 O102 C119 -115.3(3) . . . . ? N102 Co12 O102 C119 -17.6(3) . . . . ? O1S Co12 O102 C119 156.3(3) . . . . ? O103 Co12 O102 C119 74.9(3) . . . . ? Co11 Co12 O102 C119 116.0(3) . . . . ? O102 Co12 O103 C126 -132.0(2) . . . . ? N102 Co12 O103 C126 -37.2(3) . . . . ? O1S Co12 O103 C126 136.7(3) . . . . ? N104 Co12 O103 C126 48.7(3) . . . . ? Co11 Co12 O103 C126 123.7(3) . . . . ? O102 Co12 O103 Co11 104.30(11) . . . . ? O21 Co12 O103 Co11 15.5(7) . . . . ? N102 Co12 O103 Co11 -160.90(12) . . . . ? O1S Co12 O103 Co11 12.99(11) . . . . ? N104 Co12 O103 Co11 -74.96(13) . . . . ? O101 Co11 O103 C126 130.4(3) . . . . ? N101 Co11 O103 C126 36.1(3) . . . . ? O11 Co11 O103 C126 -145.2(6) . . . . ? O1S Co11 O103 C126 -137.6(3) . . . . ? N103 Co11 O103 C126 -49.5(3) . . . . ? Co12 Co11 O103 C126 -124.6(3) . . . . ? O101 Co11 O103 Co12 -105.09(12) . . . . ? N101 Co11 O103 Co12 160.66(12) . . . . ? O11 Co11 O103 Co12 -20.7(7) . . . . ? O1S Co11 O103 Co12 -13.05(11) . . . . ? N103 Co11 O103 Co12 75.09(13) . . . . ? O101 Co11 N101 C106 -22.1(3) . . . . ? O11 Co11 N101 C106 -114.0(3) . . . . ? O103 Co11 N101 C106 65.8(3) . . . . ? N103 Co11 N101 C106 158.5(3) . . . . ? Co12 Co11 N101 C106 83.1(3) . . . . ? O101 Co11 N101 C107 165.4(3) . . . . ? O11 Co11 N101 C107 73.5(3) . . . . ? O103 Co11 N101 C107 -106.7(3) . . . . ? N103 Co11 N101 C107 -13.9(3) . . . . ? Co12 Co11 N101 C107 -89.4(3) . . . . ? O102 Co12 N102 C113 13.3(4) . . . . ? O21 Co12 N102 C113 105.0(3) . . . . ? O103 Co12 N102 C113 -75.6(3) . . . . ? N104 Co12 N102 C113 -167.0(4) . . . . ? Co11 Co12 N102 C113 -92.8(3) . . . . ? O102 Co12 N102 C112 -171.1(3) . . . . ? O21 Co12 N102 C112 -79.4(3) . . . . ? O103 Co12 N102 C112 100.0(3) . . . . ? N104 Co12 N102 C112 8.6(3) . . . . ? Co11 Co12 N102 C112 82.8(3) . . . . ? N101 Co11 N103 C108 29.3(2) . . . . ? O11 Co11 N103 C108 -68.4(2) . . . . ? O1S Co11 N103 C108 -156.7(2) . . . . ? O103 Co11 N103 C108 121.7(2) . . . . ? Co12 Co11 N103 C108 162.6(2) . . . . ? N101 Co11 N103 C120 -94.1(3) . . . . ? O11 Co11 N103 C120 168.2(3) . . . . ? O1S Co11 N103 C120 79.9(3) . . . . ? O103 Co11 N103 C120 -1.7(3) . . . . ? Co12 Co11 N103 C120 39.2(2) . . . . ? N101 Co11 N103 C109 151.0(3) . . . . ? O11 Co11 N103 C109 53.2(2) . . . . ? O1S Co11 N103 C109 -35.0(2) . . . . ? O103 Co11 N103 C109 -116.6(2) . . . . ? Co12 Co11 N103 C109 -75.8(2) . . . . ? O21 Co12 N104 C120 -166.6(3) . . . . ? N102 Co12 N104 C120 95.7(3) . . . . ? O1S Co12 N104 C120 -78.2(3) . . . . ? O103 Co12 N104 C120 3.3(3) . . . . ? Co11 Co12 N104 C120 -37.8(2) . . . . ? O21 Co12 N104 C111 69.6(3) . . . . ? N102 Co12 N104 C111 -28.1(3) . . . . ? O1S Co12 N104 C111 158.0(3) . . . . ? O103 Co12 N104 C111 -120.5(3) . . . . ? Co11 Co12 N104 C111 -161.6(3) . . . . ? O21 Co12 N104 C110 -50.2(3) . . . . ? N102 Co12 N104 C110 -147.9(3) . . . . ? O1S Co12 N104 C110 38.2(3) . . . . ? O103 Co12 N104 C110 119.6(3) . . . . ? Co11 Co12 N104 C110 78.6(2) . . . . ? O101 Co11 O11 C11 -77.7(3) . . . . ? N101 Co11 O11 C11 16.8(3) . . . . ? O1S Co11 O11 C11 -169.4(3) . . . . ? O103 Co11 O11 C11 -161.8(5) . . . . ? N103 Co11 O11 C11 102.0(3) . . . . ? Co12 Co11 O11 C11 -179.4(3) . . . . ? O102 Co12 O21 C21 64.0(4) . . . . ? N102 Co12 O21 C21 -31.0(4) . . . . ? O1S Co12 O21 C21 155.1(4) . . . . ? O103 Co12 O21 C21 152.6(6) . . . . ? N104 Co12 O21 C21 -116.7(4) . . . . ? Co11 Co12 O21 C21 165.7(4) . . . . ? O101 Co11 O1S C1S -33.9(3) . . . . ? O11 Co11 O1S C1S 57.3(3) . . . . ? O103 Co11 O1S C1S -121.3(3) . . . . ? N103 Co11 O1S C1S 145.5(3) . . . . ? Co12 Co11 O1S C1S -134.6(3) . . . . ? O101 Co11 O1S Co12 100.77(12) . . . . ? O11 Co11 O1S Co12 -168.02(12) . . . . ? O103 Co11 O1S Co12 13.33(11) . . . . ? N103 Co11 O1S Co12 -79.86(13) . . . . ? O102 Co12 O1S C1S 31.0(3) . . . . ? O21 Co12 O1S C1S -60.0(3) . . . . ? O103 Co12 O1S C1S 119.5(3) . . . . ? N104 Co12 O1S C1S -148.6(3) . . . . ? Co11 Co12 O1S C1S 132.9(3) . . . . ? O102 Co12 O1S Co11 -101.86(12) . . . . ? O21 Co12 O1S Co11 167.09(13) . . . . ? O103 Co12 O1S Co11 -13.36(11) . . . . ? N104 Co12 O1S Co11 78.49(14) . . . . ? Co11 O11 C11 O12 1.6(6) . . . . ? Co11 O11 C11 C12 -178.1(3) . . . . ? Co12 O21 C21 C22 -168.7(4) . . . . ? Co11 O101 C100 C101 145.7(3) . . . . ? Co11 O101 C100 C105 -35.5(5) . . . . ? O101 C100 C101 C102 177.9(3) . . . . ? C105 C100 C101 C102 -0.9(5) . . . . ? C100 C101 C102 C103 -1.5(6) . . . . ? C101 C102 C103 C104 1.8(6) . . . . ? C102 C103 C104 C105 0.3(6) . . . . ? C103 C104 C105 C100 -2.7(6) . . . . ? C103 C104 C105 C106 174.2(4) . . . . ? O101 C100 C105 C104 -175.9(3) . . . . ? C101 C100 C105 C104 2.9(5) . . . . ? O101 C100 C105 C106 7.3(6) . . . . ? C101 C100 C105 C106 -173.9(3) . . . . ? C107 N101 C106 C105 174.2(3) . . . . ? Co11 N101 C106 C105 2.0(5) . . . . ? C104 C105 C106 N101 -165.5(4) . . . . ? C100 C105 C106 N101 11.4(6) . . . . ? C106 N101 C107 C108 -178.3(3) . . . . ? Co11 N101 C107 C108 -5.4(4) . . . . ? C120 N103 C108 C107 83.9(4) . . . . ? C109 N103 C108 C107 -162.1(3) . . . . ? Co11 N103 C108 C107 -39.7(4) . . . . ? N101 C107 C108 N103 30.4(4) . . . . ? C108 N103 C109 C110 -148.6(3) . . . . ? C120 N103 C109 C110 -28.0(4) . . . . ? Co11 N103 C109 C110 93.5(3) . . . . ? C120 N104 C110 C109 31.5(4) . . . . ? C111 N104 C110 C109 151.4(3) . . . . ? Co12 N104 C110 C109 -92.1(3) . . . . ? N103 C109 C110 N104 -2.2(4) . . . . ? C120 N104 C111 C112 -82.6(4) . . . . ? C110 N104 C111 C112 164.2(4) . . . . ? Co12 N104 C111 C112 42.4(4) . . . . ? C113 N102 C112 C111 -170.8(4) . . . . ? Co12 N102 C112 C111 13.3(5) . . . . ? N104 C111 C112 N102 -37.2(5) . . . . ? C112 N102 C113 C114 -179.9(4) . . . . ? Co12 N102 C113 C114 -4.4(6) . . . . ? N102 C113 C114 C115 176.6(4) . . . . ? N102 C113 C114 C119 -5.6(6) . . . . ? C119 C114 C115 C116 1.2(6) . . . . ? C113 C114 C115 C116 179.1(4) . . . . ? C114 C115 C116 C117 -0.1(6) . . . . ? C115 C116 C117 C118 -1.0(7) . . . . ? C116 C117 C118 C119 1.0(7) . . . . ? Co12 O102 C119 C118 -166.9(3) . . . . ? Co12 O102 C119 C114 13.3(5) . . . . ? C117 C118 C119 O102 -179.7(4) . . . . ? C117 C118 C119 C114 0.1(6) . . . . ? C115 C114 C119 O102 178.6(4) . . . . ? C113 C114 C119 O102 0.8(6) . . . . ? C115 C114 C119 C118 -1.2(6) . . . . ? C113 C114 C119 C118 -178.9(4) . . . . ? C108 N103 C120 C121 -69.3(4) . . . . ? C109 N103 C120 C121 170.9(3) . . . . ? Co11 N103 C120 C121 49.8(4) . . . . ? C108 N103 C120 N104 167.2(3) . . . . ? C109 N103 C120 N104 47.5(3) . . . . ? Co11 N103 C120 N104 -73.7(3) . . . . ? C111 N104 C120 C121 68.9(4) . . . . ? C110 N104 C120 C121 -173.0(3) . . . . ? Co12 N104 C120 C121 -50.4(4) . . . . ? C111 N104 C120 N103 -167.2(3) . . . . ? C110 N104 C120 N103 -49.1(3) . . . . ? Co12 N104 C120 N103 73.6(3) . . . . ? N103 C120 C121 C126 -58.7(5) . . . . ? N104 C120 C121 C126 56.8(5) . . . . ? N103 C120 C121 C122 120.6(4) . . . . ? N104 C120 C121 C122 -123.9(4) . . . . ? C126 C121 C122 C123 0.3(6) . . . . ? C120 C121 C122 C123 -179.0(4) . . . . ? C121 C122 C123 C124 0.0(6) . . . . ? C122 C123 C124 C125 -0.7(6) . . . . ? C123 C124 C125 C126 1.0(6) . . . . ? Co12 O103 C126 C125 124.5(3) . . . . ? Co11 O103 C126 C125 -123.0(3) . . . . ? Co12 O103 C126 C121 -56.9(4) . . . . ? Co11 O103 C126 C121 55.6(4) . . . . ? C124 C125 C126 O103 177.9(3) . . . . ? C124 C125 C126 C121 -0.7(6) . . . . ? C122 C121 C126 O103 -178.6(3) . . . . ? C120 C121 C126 O103 0.7(5) . . . . ? C122 C121 C126 C125 0.0(6) . . . . ? C120 C121 C126 C125 179.4(4) . . . . ? 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 O1W H1W1 O12 0.74(6) 2.01(6) 2.737(5) 165(6) 1_455 O1W H1W2 O102 0.95(8) 1.93(8) 2.870(5) 170(7) . O2W H2W2 O2S 0.87 2.03 2.900(12) 178.7 . O2S H2S O1W 1.12 1.57 2.658(6) 161.2 . _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.966 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.100 #END data_2 _database_code_depnum_ccdc_archive 'CCDC 614583' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C73 H82 Co4 N8 O16,(C H4 O) 2(H2 O)' _chemical_formula_sum 'C74 H86 Co4 N8 O19' _chemical_formula_weight 1627.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.469(2) _cell_length_b 11.682(2) _cell_length_c 28.920(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.541(4) _cell_angle_gamma 90.00 _cell_volume 3536.6(12) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 800 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 19.295 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.528 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1692 _exptl_absorpt_coefficient_mu 1.002 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14928 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_sigmaI/netI 0.1068 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 23.28 _reflns_number_total 5022 _reflns_number_gt 2902 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction ? _computing_structure_solution 'SIR-92 (Altomare, 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for windows (Farrugia, 1997)' _computing_publication_material 'Wingx (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^)+(0.0619P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5022 _refine_ls_number_parameters 463 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1146 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.1375 _refine_ls_wR_factor_gt 0.1184 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 0.996 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co11 Co 0.87287(8) 0.08165(7) 0.81027(3) 0.0187(2) Uani 1 1 d . . . Co12 Co 0.98822(8) 0.24713(7) 0.88677(3) 0.0205(2) Uani 1 1 d . . . O101 O 0.9428(4) 0.1511(3) 0.75733(13) 0.0215(10) Uani 1 1 d . . . O102 O 1.0835(4) 0.3745(4) 0.85857(14) 0.0277(11) Uani 1 1 d . A . O103 O 0.8418(3) 0.2299(3) 0.83517(12) 0.0180(10) Uani 1 1 d . A . N101 N 0.7107(4) 0.0577(4) 0.78231(16) 0.0201(12) Uani 1 1 d . . . N102 N 0.9076(5) 0.3547(5) 0.93330(16) 0.0231(13) Uani 1 1 d . A . N103 N 0.7968(4) 0.0057(4) 0.86592(17) 0.0217(13) Uani 1 1 d . A . N104 N 0.8704(5) 0.1186(4) 0.92631(16) 0.0228(13) Uani 1 1 d . A . O10 O 1.0365(4) 0.1093(3) 0.83821(13) 0.0201(10) Uani 1 1 d . A . O12 O 0.9191(4) -0.0647(3) 0.78756(13) 0.0218(10) Uani 1 1 d . A . O21 O 1.1342(13) 0.1774(10) 0.9285(4) 0.026(3) Uiso 0.490(4) 1 d P A 1 O12H O 1.1325(10) 0.2199(10) 0.9340(4) 0.032(3) Uiso 0.510(4) 1 d P A 2 H12H H 1.1858 0.1686 0.9350 0.12(10) Uiso 0.510(4) 1 d PR A 2 C9 C 1.2605(6) 0.1251(6) 0.8346(2) 0.0323(18) Uani 1 1 d . A . H9A H 1.2484 0.2079 0.8311 0.048 Uiso 1 1 calc R . . H9B H 1.3291 0.0995 0.8143 0.048 Uiso 1 1 calc R . . H9C H 1.2833 0.1077 0.8668 0.048 Uiso 1 1 calc R . . C10 C 1.1391(6) 0.0644(5) 0.8219(2) 0.0215(15) Uani 1 1 d . . . C11 C 1.1423(6) -0.0328(6) 0.7947(2) 0.0278(17) Uani 1 1 d . A . H11 H 1.2228 -0.0584 0.7838 0.033 Uiso 1 1 calc R . . C12 C 1.0340(6) -0.0952(6) 0.7823(2) 0.0252(16) Uani 1 1 d . . . C13 C 1.0536(6) -0.2131(5) 0.7622(2) 0.0354(18) Uani 1 1 d . A . H13A H 1.0412 -0.2707 0.7864 0.053 Uiso 1 1 calc R . . H13B H 1.1405 -0.2192 0.7502 0.053 Uiso 1 1 calc R . . H13C H 0.9918 -0.2258 0.7371 0.053 Uiso 1 1 calc R . . O22 O 1.1649(10) 0.2815(10) 0.9909(4) 0.054(3) Uiso 0.490(4) 1 d P A 1 C20 C 1.1947(12) 0.2039(11) 0.9640(5) 0.025(3) Uiso 0.490(4) 1 d P A 1 C21 C 1.3026(7) 0.1277(8) 0.9775(3) 0.021(3) Uiso 0.490(4) 1 d PG A 1 C22 C 1.3225(8) 0.0237(8) 0.9513(3) 0.017(4) Uiso 0.490(4) 1 d PG A 1 H22 H 1.2660 -0.0005 0.9273 0.020 Uiso 0.490(4) 1 calc PR A 1 C23 C 1.4306(9) -0.0379(7) 0.9639(3) 0.026(3) Uiso 0.490(4) 1 d PG A 1 H23 H 1.4547 -0.1048 0.9476 0.032 Uiso 0.140(4) 1 calc PR A 1 C24 C 1.5000(8) 0.0000(8) 1.0000(3) 0.043(3) Uiso 0.979(7) 2 d SPGD A 1 C25 C 1.4940(8) 0.0827(9) 1.0197(3) 0.033(4) Uiso 0.490(4) 1 d PG A 1 H25 H 1.5580 0.1009 1.0420 0.039 Uiso 0.490(4) 1 calc PR A 1 C26 C 1.3898(9) 0.1618(7) 1.0114(3) 0.028(4) Uiso 0.490(4) 1 d PG A 1 H26 H 1.3816 0.2317 1.0279 0.033 Uiso 0.490(4) 1 calc PR A 1 C240 C 1.6368(13) -0.0825(12) 1.0048(5) 0.031(4) Uiso 0.490(4) 1 d PD A 1 O23 O 1.6617(10) -0.1549(9) 0.9762(4) 0.045(3) Uiso 0.490(4) 1 d P A 1 H23F H 1.6842 -0.2189 0.9928 0.080 Uiso 0.49 1 d P A 1 O24 O 1.7008(10) -0.0587(10) 1.0386(4) 0.038(3) Uiso 0.490(4) 1 d P A 1 C100 C 0.8939(6) 0.1466(5) 0.7154(2) 0.0206(15) Uani 1 1 d . . . C101 C 0.9755(6) 0.1769(5) 0.67825(19) 0.0258(16) Uani 1 1 d . . . H101 H 1.0613 0.1993 0.6844 0.031 Uiso 1 1 calc R . . C102 C 0.9304(7) 0.1740(5) 0.6333(2) 0.0337(18) Uani 1 1 d . . . H102 H 0.9862 0.1936 0.6089 0.040 Uiso 1 1 calc R . . C103 C 0.8051(7) 0.1430(6) 0.6230(2) 0.0362(19) Uani 1 1 d . . . H103 H 0.7755 0.1420 0.5918 0.043 Uiso 1 1 calc R . . C104 C 0.7245(6) 0.1138(5) 0.6584(2) 0.0261(16) Uani 1 1 d . . . H104 H 0.6385 0.0934 0.6516 0.031 Uiso 1 1 calc R . . C105 C 0.7688(6) 0.1140(5) 0.7049(2) 0.0235(16) Uani 1 1 d . . . C106 C 0.6831(6) 0.0707(5) 0.7391(2) 0.0207(15) Uani 1 1 d . . . H106 H 0.5995 0.0499 0.7292 0.025 Uiso 1 1 calc R . . C107 C 0.6149(6) 0.0001(5) 0.8118(2) 0.0250(16) Uani 1 1 d . . . H10D H 0.5604 -0.0519 0.7931 0.030 Uiso 1 1 calc R . . H10E H 0.5597 0.0572 0.8272 0.030 Uiso 1 1 calc R . . C108 C 0.6915(6) -0.0667(5) 0.8472(2) 0.0270(16) Uani 1 1 d . . . H10F H 0.6352 -0.0910 0.8727 0.032 Uiso 1 1 calc R . . H10G H 0.7274 -0.1362 0.8327 0.032 Uiso 1 1 calc R . . C109 C 0.8892(6) -0.0675(5) 0.8932(2) 0.0276(16) Uani 1 1 d . A . H10H H 0.9628 -0.0897 0.8739 0.033 Uiso 1 1 calc R . . H10I H 0.8466 -0.1378 0.9043 0.033 Uiso 1 1 calc R . . C110 C 0.9332(6) 0.0056(5) 0.9337(2) 0.0295(17) Uani 1 1 d . . . H11A H 0.9063 -0.0287 0.9634 0.035 Uiso 1 1 calc R A . H11B H 1.0273 0.0137 0.9340 0.035 Uiso 1 1 calc R . . C111 C 0.8495(6) 0.1786(5) 0.9711(2) 0.0252(16) Uani 1 1 d . . . H11C H 0.9283 0.1736 0.9902 0.030 Uiso 1 1 calc R A . H11D H 0.7803 0.1396 0.9881 0.030 Uiso 1 1 calc R . . C113 C 0.9381(6) 0.4602(6) 0.9398(2) 0.0233(16) Uani 1 1 d . . . H113 H 0.8981 0.4985 0.9648 0.028 Uiso 1 1 calc R A . C112 C 0.8143(6) 0.3034(6) 0.9644(2) 0.0270(17) Uani 1 1 d . A . H11G H 0.7274 0.3097 0.9508 0.032 Uiso 1 1 calc R . . H11H H 0.8154 0.3438 0.9945 0.032 Uiso 1 1 calc R . . C114 C 1.0275(6) 0.5258(5) 0.9130(2) 0.0206(15) Uani 1 1 d . A . C115 C 1.0439(6) 0.6403(6) 0.9258(2) 0.0266(17) Uani 1 1 d . . . H115 H 0.9956 0.6698 0.9508 0.032 Uiso 1 1 calc R A . C116 C 1.1279(6) 0.7116(6) 0.9034(2) 0.0307(17) Uani 1 1 d . A . H116 H 1.1403 0.7883 0.9135 0.037 Uiso 1 1 calc R . . C117 C 1.1937(6) 0.6686(6) 0.8658(2) 0.0320(17) Uani 1 1 d . . . H117 H 1.2496 0.7178 0.8494 0.038 Uiso 1 1 calc R A . C118 C 1.1804(6) 0.5566(6) 0.8517(2) 0.0295(17) Uani 1 1 d . A . H118 H 1.2290 0.5296 0.8263 0.035 Uiso 1 1 calc R . . C119 C 1.0958(6) 0.4813(6) 0.8741(2) 0.0240(16) Uani 1 1 d . . . C120 C 0.7484(5) 0.0862(5) 0.90296(19) 0.0205(15) Uani 1 1 d . . . H120 H 0.6950 0.0418 0.9251 0.025 Uiso 1 1 calc R A . C121 C 0.6722(6) 0.1838(5) 0.88471(19) 0.0180(15) Uani 1 1 d . A . C122 C 0.5502(6) 0.2063(5) 0.9017(2) 0.0222(15) Uani 1 1 d . . . H122 H 0.5151 0.1587 0.9249 0.027 Uiso 1 1 calc R A . C123 C 0.4811(6) 0.2973(6) 0.8846(2) 0.0292(17) Uani 1 1 d . A . H123 H 0.3980 0.3130 0.8959 0.035 Uiso 1 1 calc R . . C124 C 0.5343(6) 0.3659(5) 0.8507(2) 0.0290(17) Uani 1 1 d . . . H124 H 0.4880 0.4303 0.8396 0.035 Uiso 1 1 calc R A . C125 C 0.6524(6) 0.3422(5) 0.8331(2) 0.0224(15) Uani 1 1 d . A . H125 H 0.6856 0.3877 0.8088 0.027 Uiso 1 1 calc R . . C126 C 0.7228(5) 0.2526(5) 0.85055(19) 0.0170(14) Uani 1 1 d . . . O1W O 1.0892(4) 0.3558(4) 0.76309(15) 0.0373(12) Uani 1 1 d . . . H1WA H 1.0227 0.3066 0.7553 0.12(4) Uiso 1 1 d R . . H1WB H 1.0978 0.3552 0.7984 0.09(3) Uiso 1 1 d R . . O1S O 1.2442(11) 0.3571(10) 0.9979(4) 0.096(4) Uiso 0.678(8) 1 d P B 2 H1S H 1.2239 0.3368 0.9710 0.143 Uiso 0.678(8) 1 calc PR B 2 C1S C 1.3464(9) 0.4463(9) 0.9958(3) 0.037(3) Uiso 0.678(8) 1 d P B 2 H1S1 H 1.3371 0.4994 1.0218 0.055 Uiso 0.678(8) 1 calc PR B 2 H1S2 H 1.3387 0.4885 0.9666 0.055 Uiso 0.678(8) 1 calc PR B 2 H1S3 H 1.4304 0.4094 0.9976 0.055 Uiso 0.678(8) 1 calc PR B 2 O2S O 1.3701(18) 0.5217(18) 0.9623(7) 0.079(7) Uiso 0.322(8) 1 d P B 1 H2S H 1.4117 0.4695 0.9755 0.118 Uiso 0.322(8) 1 calc PR B 1 C2S C 1.423(3) 0.621(2) 0.9712(10) 0.076(10) Uiso 0.322(8) 1 d P B 1 H2S1 H 1.3776 0.6585 0.9964 0.114 Uiso 0.322(8) 1 calc PR B 1 H2S2 H 1.4198 0.6689 0.9435 0.114 Uiso 0.322(8) 1 calc PR B 1 H2S3 H 1.5127 0.6089 0.9805 0.114 Uiso 0.322(8) 1 calc PR B 1 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 Co11 0.0183(5) 0.0208(5) 0.0171(4) 0.0000(4) 0.0001(3) -0.0006(4) Co12 0.0192(5) 0.0249(5) 0.0174(4) -0.0012(4) -0.0004(3) -0.0003(4) O101 0.024(3) 0.027(3) 0.014(2) 0.0014(19) -0.0005(19) -0.002(2) O102 0.025(3) 0.031(3) 0.027(2) -0.010(2) 0.002(2) -0.007(2) O103 0.015(2) 0.020(3) 0.019(2) -0.0014(19) 0.0041(18) 0.001(2) N101 0.019(3) 0.017(3) 0.024(3) -0.005(2) -0.001(2) 0.002(2) N102 0.016(3) 0.030(4) 0.022(3) -0.003(3) -0.006(2) 0.002(3) N103 0.018(3) 0.018(3) 0.030(3) -0.001(2) -0.003(2) 0.001(2) N104 0.026(3) 0.027(3) 0.015(3) 0.003(2) 0.000(2) 0.004(3) O10 0.019(3) 0.020(3) 0.021(2) -0.0003(19) -0.0030(19) 0.005(2) O12 0.015(3) 0.028(3) 0.022(2) -0.004(2) 0.0003(19) 0.002(2) C9 0.020(4) 0.038(5) 0.039(4) -0.005(3) 0.002(3) -0.001(4) C10 0.019(4) 0.023(4) 0.022(3) 0.007(3) -0.002(3) -0.001(3) C11 0.023(4) 0.034(4) 0.027(4) -0.003(3) 0.001(3) 0.002(3) C12 0.032(5) 0.024(4) 0.019(3) -0.002(3) -0.002(3) 0.007(4) C13 0.039(5) 0.036(5) 0.032(4) -0.009(3) -0.003(3) 0.010(4) C100 0.032(4) 0.008(3) 0.022(4) -0.001(3) 0.000(3) 0.003(3) C101 0.034(4) 0.027(4) 0.016(3) 0.005(3) 0.004(3) 0.006(3) C102 0.061(5) 0.019(4) 0.021(4) 0.001(3) 0.006(4) 0.005(4) C103 0.062(6) 0.029(4) 0.017(4) -0.002(3) -0.015(4) 0.001(4) C104 0.030(4) 0.017(4) 0.031(4) 0.001(3) -0.007(3) -0.005(3) C105 0.027(4) 0.024(4) 0.019(3) 0.003(3) -0.004(3) 0.002(3) C106 0.020(4) 0.014(4) 0.028(4) -0.007(3) -0.005(3) 0.004(3) C107 0.023(4) 0.030(4) 0.022(4) 0.002(3) 0.001(3) -0.009(3) C108 0.027(4) 0.025(4) 0.029(4) 0.002(3) -0.001(3) -0.009(3) C109 0.030(4) 0.025(4) 0.028(4) 0.010(3) 0.006(3) 0.001(3) C110 0.033(4) 0.028(4) 0.027(4) 0.006(3) -0.010(3) 0.006(4) C111 0.026(4) 0.032(4) 0.017(3) 0.006(3) 0.001(3) 0.000(3) C113 0.022(4) 0.032(4) 0.016(3) -0.004(3) -0.003(3) 0.000(3) C112 0.029(4) 0.041(4) 0.012(3) -0.001(3) 0.005(3) -0.001(4) C114 0.019(4) 0.022(4) 0.020(3) 0.000(3) -0.009(3) -0.002(3) C115 0.020(4) 0.032(4) 0.029(4) -0.005(3) -0.010(3) 0.004(3) C116 0.042(5) 0.014(4) 0.036(4) -0.002(3) -0.006(4) 0.004(3) C117 0.030(4) 0.025(4) 0.041(4) 0.010(3) -0.002(3) 0.001(4) C118 0.019(4) 0.034(5) 0.035(4) 0.001(3) 0.006(3) -0.002(3) C119 0.021(4) 0.026(4) 0.025(4) 0.003(3) -0.009(3) 0.000(3) C120 0.019(4) 0.027(4) 0.016(3) -0.001(3) 0.003(3) 0.000(3) C121 0.017(4) 0.022(4) 0.015(3) 0.001(3) 0.000(3) 0.001(3) C122 0.025(4) 0.023(4) 0.018(3) 0.001(3) 0.003(3) 0.002(3) C123 0.023(4) 0.032(4) 0.032(4) -0.013(3) 0.003(3) -0.004(4) C124 0.028(4) 0.018(4) 0.041(4) 0.003(3) -0.009(3) 0.007(3) C125 0.022(4) 0.018(4) 0.027(4) -0.006(3) 0.004(3) -0.001(3) C126 0.017(4) 0.015(3) 0.018(3) -0.001(3) -0.003(3) -0.003(3) O1W 0.045(3) 0.042(3) 0.024(3) 0.005(2) -0.001(2) -0.019(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 Co11 O101 1.886(4) . ? Co11 N101 1.894(5) . ? Co11 O12 1.896(4) . ? Co11 O103 1.905(4) . ? Co11 O10 1.914(4) . ? Co11 N103 2.009(5) . ? Co12 O102 1.972(4) . ? Co12 N102 2.031(5) . ? Co12 O12H 2.052(11) . ? Co12 O21 2.102(13) . ? Co12 O103 2.139(4) . ? Co12 O10 2.199(4) . ? Co12 N104 2.260(5) . ? O101 C100 1.314(7) . ? O102 C119 1.332(7) . ? O103 C126 1.353(6) . ? N101 C106 1.289(7) . ? N101 C107 1.485(7) . ? N102 C113 1.286(7) . ? N102 C112 1.462(7) . ? N103 C108 1.487(7) . ? N103 C109 1.509(7) . ? N103 C120 1.516(7) . ? N104 C120 1.487(7) . ? N104 C110 1.490(7) . ? N104 C111 1.492(7) . ? O10 C10 1.289(7) . ? O12 C12 1.265(7) . ? O21 C20 1.241(19) . ? O21 H12H 0.5803 . ? O12H H12H 0.8193 . ? C9 C10 1.498(8) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.382(8) . ? C11 C12 1.392(8) . ? C11 H11 0.9500 . ? C12 C13 1.509(8) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? O22 C20 1.237(15) . ? C20 C21 1.488(14) . ? C20 H12H 0.9372 . ? C21 C26 1.3918 . ? C21 C22 1.4482 . ? C22 C23 1.3870 . ? C22 H22 0.9500 . ? C23 C24 1.3409 . ? C23 H23 0.9500 . ? C24 C25 1.1227 . ? C24 C240 1.730(15) . ? C25 C26 1.4475 . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C240 O24 1.212(15) . ? C240 O23 1.213(15) . ? O23 H23F 0.9171 . ? C100 C105 1.394(8) . ? C100 C101 1.423(8) . ? C101 C102 1.378(9) . ? C101 H101 0.9500 . ? C102 C103 1.391(9) . ? C102 H102 0.9500 . ? C103 C104 1.375(9) . ? C103 H103 0.9500 . ? C104 C105 1.420(8) . ? C104 H104 0.9500 . ? C105 C106 1.435(8) . ? C106 H106 0.9500 . ? C107 C108 1.511(8) . ? C107 H10D 0.9900 . ? C107 H10E 0.9900 . ? C108 H10F 0.9900 . ? C108 H10G 0.9900 . ? C109 C110 1.517(8) . ? C109 H10H 0.9900 . ? C109 H10I 0.9900 . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.516(8) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C113 C114 1.443(8) . ? C113 H113 0.9500 . ? C112 H11G 0.9900 . ? C112 H11H 0.9900 . ? C114 C115 1.398(8) . ? C114 C119 1.434(8) . ? C115 C116 1.378(9) . ? C115 H115 0.9500 . ? C116 C117 1.387(9) . ? C116 H116 0.9500 . ? C117 C118 1.378(9) . ? C117 H117 0.9500 . ? C118 C119 1.411(8) . ? C118 H118 0.9500 . ? C120 C121 1.485(8) . ? C120 H120 1.0000 . ? C121 C126 1.383(8) . ? C121 C122 1.397(8) . ? C122 C123 1.375(8) . ? C122 H122 0.9500 . ? C123 C124 1.386(9) . ? C123 H123 0.9500 . ? C124 C125 1.371(8) . ? C124 H124 0.9500 . ? C125 C126 1.373(8) . ? C125 H125 0.9500 . ? O1W H1WA 0.9292 . ? O1W H1WB 1.0238 . ? O1S C1S 1.494(13) . ? O1S H1S 0.8400 . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? O2S C2S 1.31(3) . ? O2S H2S 0.8400 . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? 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 O101 Co11 N101 94.03(19) . . ? O101 Co11 O12 90.24(17) . . ? N101 Co11 O12 87.11(18) . . ? O101 Co11 O103 89.15(17) . . ? N101 Co11 O103 98.05(18) . . ? O12 Co11 O103 174.83(17) . . ? O101 Co11 O10 85.28(17) . . ? N101 Co11 O10 178.8(2) . . ? O12 Co11 O10 93.89(17) . . ? O103 Co11 O10 80.94(16) . . ? O101 Co11 N103 178.98(19) . . ? N101 Co11 N103 85.2(2) . . ? O12 Co11 N103 89.07(18) . . ? O103 Co11 N103 91.61(18) . . ? O10 Co11 N103 95.52(18) . . ? O102 Co12 N102 91.3(2) . . ? O102 Co12 O12H 91.2(3) . . ? N102 Co12 O12H 87.9(3) . . ? O102 Co12 O21 99.3(3) . . ? N102 Co12 O21 99.5(3) . . ? O12H Co12 O21 14.4(4) . . ? O102 Co12 O103 98.32(16) . . ? N102 Co12 O103 102.75(17) . . ? O12H Co12 O103 165.5(4) . . ? O21 Co12 O103 151.2(3) . . ? O102 Co12 O10 99.70(16) . . ? N102 Co12 O10 167.40(18) . . ? O12H Co12 O10 98.0(3) . . ? O21 Co12 O10 85.0(3) . . ? O103 Co12 O10 69.69(14) . . ? O102 Co12 N104 172.22(18) . . ? N102 Co12 N104 81.0(2) . . ? O12H Co12 N104 87.8(3) . . ? O21 Co12 N104 81.4(3) . . ? O103 Co12 N104 84.22(16) . . ? O10 Co12 N104 88.08(17) . . ? C100 O101 Co11 125.6(4) . . ? C119 O102 Co12 127.9(4) . . ? C126 O103 Co11 117.6(3) . . ? C126 O103 Co12 114.1(3) . . ? Co11 O103 Co12 103.02(17) . . ? C106 N101 C107 117.6(5) . . ? C106 N101 Co11 126.1(4) . . ? C107 N101 Co11 115.4(4) . . ? C113 N102 C112 118.0(5) . . ? C113 N102 Co12 125.9(5) . . ? C112 N102 Co12 116.0(4) . . ? C108 N103 C109 109.7(5) . . ? C108 N103 C120 111.0(4) . . ? C109 N103 C120 101.4(4) . . ? C108 N103 Co11 105.0(4) . . ? C109 N103 Co11 114.4(4) . . ? C120 N103 Co11 115.4(4) . . ? C120 N104 C110 102.4(5) . . ? C120 N104 C111 112.5(5) . . ? C110 N104 C111 111.1(5) . . ? C120 N104 Co12 114.2(3) . . ? C110 N104 Co12 114.8(4) . . ? C111 N104 Co12 102.3(4) . . ? C10 O10 Co11 121.5(4) . . ? C10 O10 Co12 136.8(4) . . ? Co11 O10 Co12 100.56(17) . . ? C12 O12 Co11 122.8(4) . . ? C20 O21 Co12 137.8(11) . . ? C20 O21 H12H 46.1 . . ? Co12 O21 H12H 157.8 . . ? Co12 O12H H12H 129.3 . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O10 C10 C11 124.6(6) . . ? O10 C10 C9 115.2(5) . . ? C11 C10 C9 120.2(6) . . ? C10 C11 C12 123.6(6) . . ? C10 C11 H11 118.2 . . ? C12 C11 H11 118.2 . . ? O12 C12 C11 126.5(6) . . ? O12 C12 C13 115.9(6) . . ? C11 C12 C13 117.6(6) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O22 C20 O21 125.0(14) . . ? O22 C20 C21 117.9(12) . . ? O21 C20 C21 116.7(12) . . ? O22 C20 H12H 149.5 . . ? C21 C20 H12H 92.3 . . ? C26 C21 C22 120.8 . . ? C26 C21 C20 120.4(8) . . ? C22 C21 C20 118.5(8) . . ? C23 C22 C21 114.7 . . ? C23 C22 H22 122.7 . . ? C21 C22 H22 122.7 . . ? C24 C23 C22 118.0 . . ? C24 C23 H23 121.0 . . ? C22 C23 H23 121.0 . . ? C25 C24 C23 130.2 . . ? C25 C24 C240 119.2(7) . . ? C23 C24 C240 108.7(7) . . ? C24 C25 C26 120.7 . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C21 C26 C25 115.0 . . ? C21 C26 H26 122.5 . . ? C25 C26 H26 122.5 . . ? O24 C240 O23 126.1(15) . . ? O24 C240 C24 112.8(11) . . ? O23 C240 C24 121.1(11) . . ? C240 O23 H23F 105.6 . . ? O101 C100 C105 124.6(6) . . ? O101 C100 C101 117.1(6) . . ? C105 C100 C101 118.3(6) . . ? C102 C101 C100 120.1(6) . . ? C102 C101 H101 119.9 . . ? C100 C101 H101 119.9 . . ? C101 C102 C103 121.6(6) . . ? C101 C102 H102 119.2 . . ? C103 C102 H102 119.2 . . ? C104 C103 C102 119.2(6) . . ? C104 C103 H103 120.4 . . ? C102 C103 H103 120.4 . . ? C103 C104 C105 120.5(6) . . ? C103 C104 H104 119.7 . . ? C105 C104 H104 119.7 . . ? C100 C105 C104 120.3(6) . . ? C100 C105 C106 122.7(5) . . ? C104 C105 C106 116.9(6) . . ? N101 C106 C105 125.0(6) . . ? N101 C106 H106 117.5 . . ? C105 C106 H106 117.5 . . ? N101 C107 C108 105.4(5) . . ? N101 C107 H10D 110.7 . . ? C108 C107 H10D 110.7 . . ? N101 C107 H10E 110.7 . . ? C108 C107 H10E 110.7 . . ? H10D C107 H10E 108.8 . . ? N103 C108 C107 109.8(5) . . ? N103 C108 H10F 109.7 . . ? C107 C108 H10F 109.7 . . ? N103 C108 H10G 109.7 . . ? C107 C108 H10G 109.7 . . ? H10F C108 H10G 108.2 . . ? N103 C109 C110 105.9(5) . . ? N103 C109 H10H 110.6 . . ? C110 C109 H10H 110.6 . . ? N103 C109 H10I 110.6 . . ? C110 C109 H10I 110.6 . . ? H10H C109 H10I 108.7 . . ? N104 C110 C109 104.9(5) . . ? N104 C110 H11A 110.8 . . ? C109 C110 H11A 110.8 . . ? N104 C110 H11B 110.8 . . ? C109 C110 H11B 110.8 . . ? H11A C110 H11B 108.8 . . ? N104 C111 C112 112.1(5) . . ? N104 C111 H11C 109.2 . . ? C112 C111 H11C 109.2 . . ? N104 C111 H11D 109.2 . . ? C112 C111 H11D 109.2 . . ? H11C C111 H11D 107.9 . . ? N102 C113 C114 126.3(6) . . ? N102 C113 H113 116.9 . . ? C114 C113 H113 116.9 . . ? N102 C112 C111 108.1(5) . . ? N102 C112 H11G 110.1 . . ? C111 C112 H11G 110.1 . . ? N102 C112 H11H 110.1 . . ? C111 C112 H11H 110.1 . . ? H11G C112 H11H 108.4 . . ? C115 C114 C119 119.6(6) . . ? C115 C114 C113 116.3(6) . . ? C119 C114 C113 124.0(6) . . ? C116 C115 C114 122.1(6) . . ? C116 C115 H115 119.0 . . ? C114 C115 H115 119.0 . . ? C115 C116 C117 118.3(6) . . ? C115 C116 H116 120.9 . . ? C117 C116 H116 120.9 . . ? C118 C117 C116 121.8(7) . . ? C118 C117 H117 119.1 . . ? C116 C117 H117 119.1 . . ? C117 C118 C119 121.2(6) . . ? C117 C118 H118 119.4 . . ? C119 C118 H118 119.4 . . ? O102 C119 C118 119.1(6) . . ? O102 C119 C114 123.8(6) . . ? C118 C119 C114 117.0(6) . . ? C121 C120 N104 115.0(5) . . ? C121 C120 N103 114.0(5) . . ? N104 C120 N103 100.8(4) . . ? C121 C120 H120 108.9 . . ? N104 C120 H120 108.9 . . ? N103 C120 H120 108.9 . . ? C126 C121 C122 119.9(6) . . ? C126 C121 C120 119.5(5) . . ? C122 C121 C120 120.6(5) . . ? C123 C122 C121 120.0(6) . . ? C123 C122 H122 120.0 . . ? C121 C122 H122 120.0 . . ? C122 C123 C124 119.1(6) . . ? C122 C123 H123 120.4 . . ? C124 C123 H123 120.4 . . ? C125 C124 C123 121.1(6) . . ? C125 C124 H124 119.5 . . ? C123 C124 H124 119.5 . . ? C124 C125 C126 120.0(6) . . ? C124 C125 H125 120.0 . . ? C126 C125 H125 120.0 . . ? O103 C126 C125 121.4(5) . . ? O103 C126 C121 118.7(5) . . ? C125 C126 C121 119.9(6) . . ? H1WA O1W H1WB 107.2 . . ? C1S O1S H1S 109.5 . . ? O1S C1S H1S1 109.5 . . ? O1S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? O1S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? C2S O2S H2S 109.5 . . ? O2S C2S H2S1 109.5 . . ? O2S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? O2S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? 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 N101 Co11 O101 C100 -15.7(5) . . . . ? O12 Co11 O101 C100 71.4(5) . . . . ? O103 Co11 O101 C100 -113.7(5) . . . . ? O10 Co11 O101 C100 165.3(5) . . . . ? N102 Co12 O102 C119 9.7(5) . . . . ? O12H Co12 O102 C119 -78.2(6) . . . . ? O21 Co12 O102 C119 -90.1(6) . . . . ? O103 Co12 O102 C119 112.7(5) . . . . ? O10 Co12 O102 C119 -176.6(5) . . . . ? O101 Co11 O103 C126 128.8(4) . . . . ? N101 Co11 O103 C126 34.8(4) . . . . ? O10 Co11 O103 C126 -145.9(4) . . . . ? N103 Co11 O103 C126 -50.5(4) . . . . ? O101 Co11 O103 Co12 -104.75(17) . . . . ? N101 Co11 O103 Co12 161.31(19) . . . . ? O10 Co11 O103 Co12 -19.39(16) . . . . ? N103 Co11 O103 Co12 75.94(18) . . . . ? O102 Co12 O103 C126 -116.3(4) . . . . ? N102 Co12 O103 C126 -23.1(4) . . . . ? O21 Co12 O103 C126 116.5(7) . . . . ? O10 Co12 O103 C126 146.4(4) . . . . ? N104 Co12 O103 C126 56.3(4) . . . . ? O102 Co12 O103 Co11 115.04(18) . . . . ? N102 Co12 O103 Co11 -151.8(2) . . . . ? O21 Co12 O103 Co11 -12.2(7) . . . . ? O10 Co12 O103 Co11 17.72(15) . . . . ? N104 Co12 O103 Co11 -72.37(18) . . . . ? O101 Co11 N101 C106 10.3(5) . . . . ? O12 Co11 N101 C106 -79.7(5) . . . . ? O103 Co11 N101 C106 100.0(5) . . . . ? N103 Co11 N101 C106 -169.0(5) . . . . ? O101 Co11 N101 C107 179.3(4) . . . . ? O12 Co11 N101 C107 89.3(4) . . . . ? O103 Co11 N101 C107 -91.0(4) . . . . ? N103 Co11 N101 C107 0.0(4) . . . . ? O102 Co12 N102 C113 -8.8(5) . . . . ? O12H Co12 N102 C113 82.3(6) . . . . ? O21 Co12 N102 C113 90.8(6) . . . . ? O103 Co12 N102 C113 -107.6(5) . . . . ? O10 Co12 N102 C113 -159.4(6) . . . . ? N104 Co12 N102 C113 170.4(5) . . . . ? O102 Co12 N102 C112 176.7(4) . . . . ? O12H Co12 N102 C112 -92.2(5) . . . . ? O21 Co12 N102 C112 -83.7(5) . . . . ? O103 Co12 N102 C112 77.8(4) . . . . ? N104 Co12 N102 C112 -4.1(4) . . . . ? N101 Co11 N103 C108 24.5(4) . . . . ? O12 Co11 N103 C108 -62.7(4) . . . . ? O103 Co11 N103 C108 122.5(4) . . . . ? O10 Co11 N103 C108 -156.5(4) . . . . ? N101 Co11 N103 C109 144.8(4) . . . . ? O12 Co11 N103 C109 57.6(4) . . . . ? O103 Co11 N103 C109 -117.2(4) . . . . ? O10 Co11 N103 C109 -36.2(4) . . . . ? N101 Co11 N103 C120 -98.0(4) . . . . ? O12 Co11 N103 C120 174.8(4) . . . . ? O103 Co11 N103 C120 -0.1(4) . . . . ? O10 Co11 N103 C120 81.0(4) . . . . ? N102 Co12 N104 C120 100.4(4) . . . . ? O12H Co12 N104 C120 -171.5(5) . . . . ? O21 Co12 N104 C120 -158.6(5) . . . . ? O103 Co12 N104 C120 -3.6(4) . . . . ? O10 Co12 N104 C120 -73.3(4) . . . . ? N102 Co12 N104 C110 -141.8(4) . . . . ? O12H Co12 N104 C110 -53.6(5) . . . . ? O21 Co12 N104 C110 -40.7(5) . . . . ? O103 Co12 N104 C110 114.3(4) . . . . ? O10 Co12 N104 C110 44.5(4) . . . . ? N102 Co12 N104 C111 -21.4(3) . . . . ? O12H Co12 N104 C111 66.8(5) . . . . ? O21 Co12 N104 C111 79.7(5) . . . . ? O103 Co12 N104 C111 -125.3(4) . . . . ? O10 Co12 N104 C111 164.9(4) . . . . ? O101 Co11 O10 C10 -61.2(4) . . . . ? O12 Co11 O10 C10 28.7(4) . . . . ? O103 Co11 O10 C10 -151.1(4) . . . . ? N103 Co11 O10 C10 118.2(4) . . . . ? O101 Co11 O10 Co12 108.56(18) . . . . ? O12 Co11 O10 Co12 -161.52(17) . . . . ? O103 Co11 O10 Co12 18.67(15) . . . . ? N103 Co11 O10 Co12 -72.08(19) . . . . ? O102 Co12 O10 C10 54.4(5) . . . . ? N102 Co12 O10 C10 -155.5(8) . . . . ? O12H Co12 O10 C10 -38.2(6) . . . . ? O21 Co12 O10 C10 -44.2(6) . . . . ? O103 Co12 O10 C10 149.7(6) . . . . ? N104 Co12 O10 C10 -125.7(5) . . . . ? O102 Co12 O10 Co11 -112.82(18) . . . . ? N102 Co12 O10 Co11 37.3(9) . . . . ? O12H Co12 O10 Co11 154.6(3) . . . . ? O21 Co12 O10 Co11 148.6(3) . . . . ? O103 Co12 O10 Co11 -17.47(15) . . . . ? N104 Co12 O10 Co11 67.08(18) . . . . ? O101 Co11 O12 C12 65.0(4) . . . . ? N101 Co11 O12 C12 159.0(4) . . . . ? O10 Co11 O12 C12 -20.3(4) . . . . ? N103 Co11 O12 C12 -115.8(4) . . . . ? O102 Co12 O21 C20 70.4(14) . . . . ? N102 Co12 O21 C20 -22.4(14) . . . . ? O12H Co12 O21 C20 14.2(16) . . . . ? O103 Co12 O21 C20 -162.5(11) . . . . ? O10 Co12 O21 C20 169.5(14) . . . . ? N104 Co12 O21 C20 -101.7(14) . . . . ? Co11 O10 C10 C11 -22.3(8) . . . . ? Co12 O10 C10 C11 172.5(4) . . . . ? Co11 O10 C10 C9 157.8(4) . . . . ? Co12 O10 C10 C9 -7.4(8) . . . . ? O10 C10 C11 C12 -1.3(10) . . . . ? C9 C10 C11 C12 178.5(6) . . . . ? Co11 O12 C12 C11 4.6(8) . . . . ? Co11 O12 C12 C13 -177.8(4) . . . . ? C10 C11 C12 O12 11.5(10) . . . . ? C10 C11 C12 C13 -166.0(6) . . . . ? Co12 O21 C20 C21 -173.5(9) . . . . ? O22 C20 C21 C26 -18.5(15) . . . . ? O21 C20 C21 C26 168.0(9) . . . . ? O21 C20 C21 C22 -5.5(14) . . . . ? C20 C21 C22 C23 175.4(10) . . . . ? C22 C23 C24 C240 -174.0(10) . . . . ? C240 C24 C25 C26 171.0(10) . . . . ? C20 C21 C26 C25 -176.9(10) . . . . ? Co11 O101 C100 C105 16.1(8) . . . . ? Co11 O101 C100 C101 -163.6(4) . . . . ? O101 C100 C101 C102 179.9(5) . . . . ? C105 C100 C101 C102 0.2(9) . . . . ? C100 C101 C102 C103 0.7(10) . . . . ? O101 C100 C105 C104 179.0(5) . . . . ? C101 C100 C105 C104 -1.3(9) . . . . ? O101 C100 C105 C106 -6.3(10) . . . . ? C101 C100 C105 C106 173.4(6) . . . . ? C103 C104 C105 C106 -173.4(6) . . . . ? C107 N101 C106 C105 -173.6(6) . . . . ? Co11 N101 C106 C105 -4.9(9) . . . . ? C104 C105 C106 N101 175.2(6) . . . . ? C106 N101 C107 C108 145.9(5) . . . . ? Co11 N101 C107 C108 -24.1(6) . . . . ? C109 N103 C108 C107 -168.0(5) . . . . ? C120 N103 C108 C107 80.7(6) . . . . ? Co11 N103 C108 C107 -44.7(5) . . . . ? N101 C107 C108 N103 45.0(6) . . . . ? C108 N103 C109 C110 -143.4(5) . . . . ? C120 N103 C109 C110 -25.9(6) . . . . ? Co11 N103 C109 C110 99.0(5) . . . . ? C120 N104 C110 C109 31.8(6) . . . . ? C111 N104 C110 C109 152.1(5) . . . . ? Co12 N104 C110 C109 -92.5(5) . . . . ? N103 C109 C110 N104 -3.2(6) . . . . ? C120 N104 C111 C112 -79.0(6) . . . . ? C110 N104 C111 C112 166.9(5) . . . . ? Co12 N104 C111 C112 44.0(5) . . . . ? C112 N102 C113 C114 -179.8(5) . . . . ? Co12 N102 C113 C114 5.8(9) . . . . ? C113 N102 C112 C111 -146.0(5) . . . . ? Co12 N102 C112 C111 28.9(6) . . . . ? N104 C111 C112 N102 -50.2(7) . . . . ? N102 C113 C114 C115 178.7(6) . . . . ? N102 C113 C114 C119 0.2(10) . . . . ? C119 C114 C115 C116 -2.5(9) . . . . ? C113 C114 C115 C116 179.0(6) . . . . ? C114 C115 C116 C117 2.6(9) . . . . ? C115 C116 C117 C118 -2.3(10) . . . . ? C116 C117 C118 C119 1.9(10) . . . . ? Co12 O102 C119 C118 172.7(4) . . . . ? Co12 O102 C119 C114 -7.3(8) . . . . ? C117 C118 C119 O102 178.3(6) . . . . ? C117 C118 C119 C114 -1.7(9) . . . . ? C115 C114 C119 O102 -178.0(5) . . . . ? C113 C114 C119 O102 0.4(9) . . . . ? C115 C114 C119 C118 2.0(8) . . . . ? C113 C114 C119 C118 -179.6(5) . . . . ? C110 N104 C120 C121 -171.3(5) . . . . ? C111 N104 C120 C121 69.4(6) . . . . ? Co12 N104 C120 C121 -46.6(5) . . . . ? C110 N104 C120 N103 -48.2(5) . . . . ? C111 N104 C120 N103 -167.5(4) . . . . ? Co12 N104 C120 N103 76.4(4) . . . . ? C108 N103 C120 C121 -74.2(6) . . . . ? C109 N103 C120 C121 169.3(5) . . . . ? Co11 N103 C120 C121 45.1(6) . . . . ? C108 N103 C120 N104 162.1(4) . . . . ? C109 N103 C120 N104 45.6(5) . . . . ? Co11 N103 C120 N104 -78.6(4) . . . . ? N104 C120 C121 C126 62.5(7) . . . . ? N103 C120 C121 C126 -53.2(7) . . . . ? N104 C120 C121 C122 -117.6(6) . . . . ? N103 C120 C121 C122 126.7(6) . . . . ? C126 C121 C122 C123 -0.5(9) . . . . ? C120 C121 C122 C123 179.6(5) . . . . ? C121 C122 C123 C124 -0.2(9) . . . . ? C122 C123 C124 C125 2.0(9) . . . . ? C123 C124 C125 C126 -3.2(9) . . . . ? Co11 O103 C126 C125 -122.4(5) . . . . ? Co12 O103 C126 C125 116.7(5) . . . . ? Co11 O103 C126 C121 57.8(6) . . . . ? Co12 O103 C126 C121 -63.0(6) . . . . ? C124 C125 C126 O103 -177.3(5) . . . . ? C124 C125 C126 C121 2.5(9) . . . . ? C122 C121 C126 O103 179.1(5) . . . . ? C120 C121 C126 O103 -1.0(8) . . . . ? C122 C121 C126 C125 -0.6(9) . . . . ? C120 C121 C126 C125 179.3(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 O12H H12H O24 0.82 1.90 2.682(15) 158.4 3_857 O23 H23F O1S 0.92 1.80 2.663(15) 156.0 3_857 O1W H1WA O101 0.93 2.00 2.845(6) 150.1 . O1W H1WB O102 1.02 1.76 2.771(6) 167.4 . O1S H1S O12H 0.84 1.98 2.704(16) 144.4 . _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 23.28 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.843 _refine_diff_density_min -0.476 _refine_diff_density_rms 0.106 #END data_4 _database_code_depnum_ccdc_archive 'CCDC 614584' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C31 H33 Co2 N4 O8, 2(C H4 O)' _chemical_formula_sum 'C33 H41 Co2 N4 O10' _chemical_formula_weight 771.56 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/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.962(2) _cell_length_b 15.323(3) _cell_length_c 21.652(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.721(3) _cell_angle_gamma 90.00 _cell_volume 3297.9(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1445 _cell_measurement_theta_min 2.4425 _cell_measurement_theta_max 27.9045 _exptl_crystal_description Prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1604 _exptl_absorpt_coefficient_mu 1.071 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.580 _exptl_absorpt_correction_T_max 0.834 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _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 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60545 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_sigmaI/netI 0.0297 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 28.37 _reflns_number_total 8243 _reflns_number_gt 6351 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction ? _computing_structure_solution 'SIR-92 (Altomare, 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+1.6460P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8243 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0468 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_ref 0.0901 _refine_ls_wR_factor_gt 0.0854 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _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 Co11 Co 0.95185(2) 0.015196(17) 0.137855(11) 0.01267(7) Uani 1 1 d . . . Co12 Co 0.84807(2) 0.019170(17) 0.268304(11) 0.01544(7) Uani 1 1 d . . . O101 O 1.07643(12) 0.10733(9) 0.14401(6) 0.0180(3) Uani 1 1 d . . . O102 O 0.93773(14) 0.11699(10) 0.31454(6) 0.0242(3) Uani 1 1 d . . . O103 O 0.83051(12) 0.08416(8) 0.18188(6) 0.0145(3) Uani 1 1 d . . . N101 N 0.87790(14) 0.05212(11) 0.06016(7) 0.0142(3) Uani 1 1 d . . . N102 N 0.67474(16) 0.04005(11) 0.30884(7) 0.0198(3) Uani 1 1 d . . . N103 N 0.82048(15) -0.08491(10) 0.12663(7) 0.0147(3) Uani 1 1 d . . . N104 N 0.72346(15) -0.08648(10) 0.22022(7) 0.0157(3) Uani 1 1 d . . . O10 O 1.00982(12) -0.02376(9) 0.22011(6) 0.0158(3) Uani 1 1 d . . . O12 O 1.07817(12) -0.05753(9) 0.10040(6) 0.0168(3) Uani 1 1 d . . . O12S O 0.91330(15) -0.07762(10) 0.33860(7) 0.0233(3) Uani 1 1 d . . . C12S C 0.8951(2) -0.08010(15) 0.40330(9) 0.0254(4) Uani 1 1 d . . . H12A H 0.9308 -0.0277 0.4224 0.038 Uiso 1 1 calc R . . H12B H 0.9413 -0.1298 0.4214 0.038 Uiso 1 1 calc R . . H12C H 0.8009 -0.0844 0.4098 0.038 Uiso 1 1 calc R . . C10 C 1.12591(18) -0.05753(13) 0.23767(9) 0.0183(4) Uani 1 1 d . . . O11 O 1.14775(14) -0.09133(11) 0.28837(7) 0.0278(3) Uani 1 1 d . . . C11 C 1.23275(18) -0.05251(14) 0.19208(9) 0.0195(4) Uani 1 1 d . . . H11A H 1.3092 -0.0869 0.2079 0.023 Uiso 1 1 calc R . . H11B H 1.2624 0.0076 0.1897 0.023 Uiso 1 1 calc R . . C12 C 1.19138(18) -0.08381(13) 0.12662(9) 0.0166(4) Uani 1 1 d . . . O13 O 1.26820(13) -0.13154(9) 0.10010(6) 0.0219(3) Uani 1 1 d . . . C100 C 1.05289(18) 0.18424(13) 0.11927(9) 0.0168(4) Uani 1 1 d . . . C101 C 1.13048(19) 0.25617(14) 0.14123(9) 0.0204(4) Uani 1 1 d . . . H101 H 1.1978 0.2476 0.1724 0.024 Uiso 1 1 calc R . . C102 C 1.1090(2) 0.33839(14) 0.11763(10) 0.0233(4) Uani 1 1 d . . . H102 H 1.1608 0.3845 0.1338 0.028 Uiso 1 1 calc R . . C103 C 1.0108(2) 0.35435(14) 0.06981(10) 0.0233(4) Uani 1 1 d . . . H103 H 0.9952 0.4107 0.0550 0.028 Uiso 1 1 calc R . . C104 C 0.93772(19) 0.28514(13) 0.04521(9) 0.0208(4) Uani 1 1 d . . . H104 H 0.8746 0.2945 0.0123 0.025 Uiso 1 1 calc R . . C105 C 0.95693(18) 0.20021(13) 0.06896(8) 0.0161(4) Uani 1 1 d . . . C106 C 0.88149(17) 0.13058(13) 0.03945(9) 0.0157(4) Uani 1 1 d . . . H106 H 0.8316 0.1430 0.0027 0.019 Uiso 1 1 calc R . . C107 C 0.79408(19) -0.01237(13) 0.02480(9) 0.0182(4) Uani 1 1 d . . . H10A H 0.8241 -0.0181 -0.0167 0.022 Uiso 1 1 calc R . . H10B H 0.7009 0.0063 0.0218 0.022 Uiso 1 1 calc R . . C108 C 0.80717(19) -0.09863(13) 0.05820(8) 0.0174(4) Uani 1 1 d . . . H10C H 0.7285 -0.1342 0.0475 0.021 Uiso 1 1 calc R . . H10D H 0.8856 -0.1295 0.0452 0.021 Uiso 1 1 calc R . . C109 C 0.86512(19) -0.16876(12) 0.15724(9) 0.0177(4) Uani 1 1 d . . . H10E H 0.9621 -0.1698 0.1649 0.021 Uiso 1 1 calc R . . H10F H 0.8381 -0.2183 0.1315 0.021 Uiso 1 1 calc R . . C110 C 0.79599(19) -0.17127(13) 0.21797(9) 0.0181(4) Uani 1 1 d . . . H11C H 0.7335 -0.2198 0.2185 0.022 Uiso 1 1 calc R . . H11D H 0.8616 -0.1769 0.2529 0.022 Uiso 1 1 calc R . . C111 C 0.60538(19) -0.09474(14) 0.25839(9) 0.0207(4) Uani 1 1 d . . . H11E H 0.6292 -0.1317 0.2938 0.025 Uiso 1 1 calc R . . H11F H 0.5324 -0.1228 0.2340 0.025 Uiso 1 1 calc R . . C112 C 0.5571(2) -0.00651(14) 0.28118(10) 0.0217(4) Uani 1 1 d . . . H11G H 0.5158 0.0268 0.2469 0.026 Uiso 1 1 calc R . . H11H H 0.4911 -0.0148 0.3117 0.026 Uiso 1 1 calc R . . C113 C 0.6672(2) 0.07904(13) 0.36080(9) 0.0224(4) Uani 1 1 d . . . H113 H 0.5857 0.0761 0.3794 0.027 Uiso 1 1 calc R . . C114 C 0.7759(2) 0.12740(13) 0.39283(9) 0.0220(4) Uani 1 1 d . . . C115 C 0.7510(2) 0.15781(14) 0.45260(9) 0.0271(5) Uani 1 1 d . . . H115 H 0.6692 0.1447 0.4688 0.033 Uiso 1 1 calc R . . C116 C 0.8437(3) 0.20610(14) 0.48740(10) 0.0308(5) Uani 1 1 d . . . H116 H 0.8267 0.2232 0.5274 0.037 Uiso 1 1 calc R . . C117 C 0.9635(2) 0.22909(15) 0.46210(10) 0.0305(5) Uani 1 1 d . . . H117 H 1.0255 0.2638 0.4847 0.037 Uiso 1 1 calc R . . C118 C 0.9914(2) 0.20107(14) 0.40384(10) 0.0265(5) Uani 1 1 d . . . H118 H 1.0710 0.2187 0.3874 0.032 Uiso 1 1 calc R . . C119 C 0.9018(2) 0.14608(13) 0.36828(9) 0.0220(4) Uani 1 1 d . . . C120 C 0.68748(17) -0.06946(12) 0.15369(8) 0.0152(4) Uani 1 1 d . . . H120 H 0.6237 -0.1142 0.1380 0.018 Uiso 1 1 calc R . . C121 C 0.62734(18) 0.01872(13) 0.14064(8) 0.0149(4) Uani 1 1 d . . . C122 C 0.49618(18) 0.02711(13) 0.11497(9) 0.0177(4) Uani 1 1 d . . . H122 H 0.4480 -0.0222 0.1019 0.021 Uiso 1 1 calc R . . C123 C 0.43724(19) 0.10892(14) 0.10893(9) 0.0208(4) Uani 1 1 d . . . H123 H 0.3490 0.1146 0.0926 0.025 Uiso 1 1 calc R . . C124 C 0.51096(19) 0.18238(14) 0.12747(9) 0.0210(4) Uani 1 1 d . . . H124 H 0.4709 0.2372 0.1244 0.025 Uiso 1 1 calc R . . C125 C 0.64387(18) 0.17490(13) 0.15049(9) 0.0175(4) Uani 1 1 d . . . H125 H 0.6935 0.2247 0.1611 0.021 Uiso 1 1 calc R . . C126 C 0.70262(17) 0.09304(12) 0.15758(8) 0.0142(4) Uani 1 1 d . . . H12S H 0.987(3) -0.083(2) 0.3323(14) 0.049(9) Uiso 1 1 d . . . O1S O 1.2182(2) 0.11001(14) 0.30282(10) 0.0215(4) Uiso 0.70 1 d P A 1 H1S H 1.1362 0.1153 0.3016 0.032 Uiso 0.70 1 calc PR A 1 O1S' O 1.1788(11) 0.1315(7) 0.2764(5) 0.029(2) Uiso 0.15 1 d P A 2 H1S' H 1.2109 0.0946 0.2542 0.044 Uiso 0.15 1 calc PR A 2 O1S" O 1.3521(13) 0.2062(9) 0.3507(6) 0.050(3) Uiso 0.15 1 d P A 3 H1S" H 1.3085 0.2363 0.3735 0.075 Uiso 0.15 1 calc PR A 3 C1S C 1.2780(3) 0.1930(2) 0.29475(16) 0.0600(8) Uiso 1 1 d . . . H1S1 H 1.2088 0.2364 0.2891 0.090 Uiso 0.70 1 calc PR A 1 H1S2 H 1.3302 0.1916 0.2590 0.090 Uiso 0.70 1 calc PR A 1 H1S3 H 1.3354 0.2070 0.3307 0.090 Uiso 0.70 1 calc PR A 1 H1S4 H 1.2241 0.2462 0.2976 0.090 Uiso 0.15 1 d PR A 2 H1S5 H 1.3294 0.1990 0.2585 0.090 Uiso 0.15 1 d PR A 2 H1S6 H 1.3401 0.1911 0.3308 0.090 Uiso 0.15 1 d PR A 2 H1S7 H 1.2123 0.2383 0.2874 0.090 Uiso 0.15 1 d PR A 3 H1S8 H 1.2331 0.1381 0.2992 0.090 Uiso 0.15 1 d PR A 3 H1S9 H 1.3343 0.1898 0.2605 0.090 Uiso 0.15 1 d PR A 3 O2S O 1.35167(19) 0.05861(14) 0.41188(11) 0.0477(5) Uani 1 1 d . . . H2 H 1.314(4) 0.076(3) 0.3796(19) 0.091(15) Uiso 1 1 d . . . C2S C 1.2528(3) 0.03269(17) 0.45048(14) 0.0441(7) Uani 1 1 d . . . H2S1 H 1.2937 0.0182 0.4905 0.066 Uiso 1 1 calc R . . H2S2 H 1.2066 -0.0175 0.4331 0.066 Uiso 1 1 calc R . . H2S3 H 1.1898 0.0795 0.4544 0.066 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 Co11 0.01040(12) 0.01609(13) 0.01136(12) 0.00078(10) -0.00060(9) -0.00183(9) Co12 0.01448(12) 0.01921(14) 0.01246(13) 0.00022(10) -0.00050(9) 0.00067(10) O101 0.0127(6) 0.0223(7) 0.0184(7) 0.0028(6) -0.0030(5) -0.0041(5) O102 0.0278(7) 0.0264(8) 0.0181(7) -0.0054(6) 0.0000(6) -0.0006(6) O103 0.0120(6) 0.0170(7) 0.0139(6) -0.0011(5) -0.0024(5) -0.0013(5) N101 0.0120(7) 0.0186(8) 0.0119(7) -0.0010(6) -0.0003(6) -0.0029(6) N102 0.0197(8) 0.0234(9) 0.0161(8) 0.0017(7) 0.0007(6) 0.0040(7) N103 0.0152(7) 0.0150(8) 0.0138(7) 0.0011(6) 0.0003(6) -0.0016(6) N104 0.0147(7) 0.0176(8) 0.0146(8) 0.0043(6) 0.0008(6) -0.0008(6) O10 0.0132(6) 0.0191(7) 0.0147(6) 0.0027(5) -0.0012(5) 0.0006(5) O12 0.0132(6) 0.0216(7) 0.0156(6) 0.0000(5) 0.0016(5) 0.0001(5) O12S 0.0194(7) 0.0341(9) 0.0164(7) 0.0057(6) 0.0013(6) 0.0035(6) C12S 0.0318(11) 0.0263(11) 0.0182(10) 0.0050(8) 0.0018(8) 0.0056(9) C10 0.0152(9) 0.0216(10) 0.0179(9) -0.0001(8) -0.0016(7) 0.0006(7) O11 0.0208(7) 0.0423(10) 0.0202(7) 0.0103(7) -0.0005(6) 0.0094(7) C11 0.0118(8) 0.0291(11) 0.0174(9) -0.0007(8) -0.0014(7) 0.0005(8) C12 0.0137(8) 0.0172(9) 0.0188(9) 0.0022(7) 0.0012(7) -0.0024(7) O13 0.0180(7) 0.0244(8) 0.0231(7) -0.0025(6) 0.0006(5) 0.0039(6) C100 0.0128(8) 0.0215(10) 0.0167(9) -0.0015(8) 0.0043(7) -0.0022(7) C101 0.0148(9) 0.0252(11) 0.0208(10) -0.0029(8) -0.0012(7) -0.0046(8) C102 0.0201(9) 0.0228(11) 0.0272(11) -0.0071(9) 0.0029(8) -0.0061(8) C103 0.0240(10) 0.0186(10) 0.0273(11) 0.0004(8) 0.0022(8) -0.0025(8) C104 0.0188(9) 0.0224(10) 0.0210(10) -0.0008(8) -0.0008(7) -0.0003(8) C105 0.0143(8) 0.0189(10) 0.0154(9) -0.0011(7) 0.0036(7) -0.0016(7) C106 0.0108(8) 0.0222(10) 0.0141(9) 0.0011(7) 0.0007(6) -0.0007(7) C107 0.0181(9) 0.0227(10) 0.0134(9) -0.0006(8) -0.0017(7) -0.0063(8) C108 0.0179(9) 0.0205(10) 0.0137(9) -0.0037(7) -0.0013(7) -0.0044(7) C109 0.0191(9) 0.0138(9) 0.0200(9) 0.0004(7) 0.0004(7) -0.0006(7) C110 0.0175(9) 0.0178(10) 0.0188(9) 0.0030(8) 0.0001(7) 0.0001(7) C111 0.0160(9) 0.0266(11) 0.0200(10) 0.0057(8) 0.0046(7) -0.0029(8) C112 0.0161(9) 0.0297(11) 0.0196(10) 0.0028(8) 0.0032(7) 0.0010(8) C113 0.0239(10) 0.0238(11) 0.0201(10) 0.0067(8) 0.0053(8) 0.0082(8) C114 0.0323(11) 0.0178(10) 0.0154(9) 0.0016(8) -0.0012(8) 0.0093(8) C115 0.0414(12) 0.0218(11) 0.0182(10) 0.0019(8) 0.0024(9) 0.0124(9) C116 0.0540(15) 0.0220(11) 0.0156(10) -0.0023(8) -0.0034(10) 0.0154(10) C117 0.0450(13) 0.0220(11) 0.0227(11) -0.0049(9) -0.0117(10) 0.0109(10) C118 0.0334(11) 0.0208(11) 0.0244(11) -0.0019(8) -0.0049(9) 0.0067(9) C119 0.0321(11) 0.0177(10) 0.0157(9) 0.0011(8) -0.0037(8) 0.0063(8) C120 0.0128(8) 0.0168(9) 0.0158(9) 0.0002(7) -0.0006(7) -0.0036(7) C121 0.0135(8) 0.0178(9) 0.0135(8) 0.0019(7) 0.0007(7) -0.0008(7) C122 0.0151(8) 0.0232(11) 0.0148(9) 0.0014(7) 0.0007(7) -0.0034(7) C123 0.0140(9) 0.0271(11) 0.0209(10) 0.0049(8) -0.0027(7) 0.0009(8) C124 0.0187(9) 0.0210(10) 0.0229(10) 0.0050(8) -0.0016(8) 0.0046(8) C125 0.0170(9) 0.0191(10) 0.0164(9) -0.0005(7) -0.0002(7) -0.0029(7) C126 0.0124(8) 0.0202(10) 0.0100(8) 0.0018(7) 0.0011(6) 0.0000(7) O2S 0.0341(10) 0.0440(12) 0.0659(14) 0.0159(11) 0.0113(10) 0.0079(8) C2S 0.0415(15) 0.0343(15) 0.0580(18) -0.0002(13) 0.0147(13) 0.0063(11) _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 Co11 O101 1.8787(13) . ? Co11 N101 1.8793(16) . ? Co11 O12 1.9015(13) . ? Co11 O103 1.9068(13) . ? Co11 O10 1.9308(13) . ? Co11 N103 2.0207(16) . ? Co12 O102 1.9826(15) . ? Co12 N102 2.0127(17) . ? Co12 O10 2.0824(13) . ? Co12 O103 2.1168(13) . ? Co12 O12S 2.1932(15) . ? Co12 N104 2.2533(16) . ? O101 C100 1.309(2) . ? O102 C119 1.317(2) . ? O103 C126 1.353(2) . ? N101 C106 1.284(2) . ? N101 C107 1.475(2) . ? N102 C113 1.280(3) . ? N102 C112 1.466(3) . ? N103 C108 1.494(2) . ? N103 C109 1.500(2) . ? N103 C120 1.502(2) . ? N104 C120 1.485(2) . ? N104 C111 1.486(2) . ? N104 C110 1.489(2) . ? O10 C10 1.301(2) . ? O12 C12 1.293(2) . ? O12S C12S 1.425(2) . ? O12S H12S 0.76(3) . ? C12S H12A 0.9600 . ? C12S H12B 0.9600 . ? C12S H12C 0.9600 . ? C10 O11 1.220(2) . ? C10 C11 1.500(3) . ? C11 C12 1.527(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 O13 1.228(2) . ? C100 C101 1.411(3) . ? C100 C105 1.423(3) . ? C101 C102 1.371(3) . ? C101 H101 0.9300 . ? C102 C103 1.399(3) . ? C102 H102 0.9300 . ? C103 C104 1.374(3) . ? C103 H103 0.9300 . ? C104 C105 1.408(3) . ? C104 H104 0.9300 . ? C105 C106 1.431(3) . ? C106 H106 0.9300 . ? C107 C108 1.508(3) . ? C107 H10A 0.9700 . ? C107 H10B 0.9700 . ? C108 H10C 0.9700 . ? C108 H10D 0.9700 . ? C109 C110 1.524(3) . ? C109 H10E 0.9700 . ? C109 H10F 0.9700 . ? C110 H11C 0.9700 . ? C110 H11D 0.9700 . ? C111 C112 1.527(3) . ? C111 H11E 0.9700 . ? C111 H11F 0.9700 . ? C112 H11G 0.9700 . ? C112 H11H 0.9700 . ? C113 C114 1.451(3) . ? C113 H113 0.9300 . ? C114 C115 1.412(3) . ? C114 C119 1.423(3) . ? C115 C116 1.370(3) . ? C115 H115 0.9300 . ? C116 C117 1.391(4) . ? C116 H116 0.9300 . ? C117 C118 1.378(3) . ? C117 H117 0.9300 . ? C118 C119 1.418(3) . ? C118 H118 0.9300 . ? C120 C121 1.498(3) . ? C120 H120 0.9800 . ? C121 C122 1.392(3) . ? C121 C126 1.399(3) . ? C122 C123 1.387(3) . ? C122 H122 0.9300 . ? C123 C124 1.389(3) . ? C123 H123 0.9300 . ? C124 C125 1.389(3) . ? C124 H124 0.9300 . ? C125 C126 1.388(3) . ? C125 H125 0.9300 . ? O1S C1S 1.419(4) . ? O1S H1S 0.8200 . ? O1S H1S8 0.4636 . ? O1S' C1S 1.404(11) . ? O1S' H1S' 0.8200 . ? O1S' H1S8 0.7156 . ? O1S" C1S 1.393(13) . ? O1S" H1S" 0.8200 . ? O1S" H1S6 0.4962 . ? C1S H1S1 0.9600 . ? C1S H1S2 0.9600 . ? C1S H1S3 0.9600 . ? C1S H1S4 0.9810 . ? C1S H1S5 0.9692 . ? C1S H1S6 0.9653 . ? C1S H1S7 0.9600 . ? C1S H1S8 0.9600 . ? C1S H1S9 0.9600 . ? O2S C2S 1.391(3) . ? O2S H2 0.81(4) . ? C2S H2S1 0.9600 . ? C2S H2S2 0.9600 . ? C2S H2S3 0.9600 . ? 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 O101 Co11 N101 93.21(6) . . ? O101 Co11 O12 91.04(6) . . ? N101 Co11 O12 91.51(6) . . ? O101 Co11 O103 89.16(6) . . ? N101 Co11 O103 93.23(6) . . ? O12 Co11 O103 175.23(6) . . ? O101 Co11 O10 90.58(6) . . ? N101 Co11 O10 174.34(6) . . ? O12 Co11 O10 92.62(6) . . ? O103 Co11 O10 82.62(6) . . ? O101 Co11 N103 176.99(6) . . ? N101 Co11 N103 84.70(6) . . ? O12 Co11 N103 86.86(6) . . ? O103 Co11 N103 93.11(6) . . ? O10 Co11 N103 91.66(6) . . ? O102 Co12 N102 91.76(7) . . ? O102 Co12 O10 98.86(6) . . ? N102 Co12 O10 169.24(6) . . ? O102 Co12 O103 95.70(6) . . ? N102 Co12 O103 106.66(6) . . ? O10 Co12 O103 74.21(5) . . ? O102 Co12 O12S 93.29(6) . . ? N102 Co12 O12S 91.65(6) . . ? O10 Co12 O12S 85.99(5) . . ? O103 Co12 O12S 159.28(5) . . ? O102 Co12 N104 173.24(6) . . ? N102 Co12 N104 81.56(6) . . ? O10 Co12 N104 87.85(5) . . ? O103 Co12 N104 85.30(5) . . ? O12S Co12 N104 87.96(6) . . ? C100 O101 Co11 123.19(12) . . ? C119 O102 Co12 124.23(14) . . ? C126 O103 Co11 118.21(11) . . ? C126 O103 Co12 114.37(10) . . ? Co11 O103 Co12 99.35(6) . . ? C106 N101 C107 118.26(16) . . ? C106 N101 Co11 125.17(13) . . ? C107 N101 Co11 116.01(12) . . ? C113 N102 C112 119.66(17) . . ? C113 N102 Co12 123.96(14) . . ? C112 N102 Co12 115.47(13) . . ? C108 N103 C109 108.81(14) . . ? C108 N103 C120 112.66(14) . . ? C109 N103 C120 101.91(13) . . ? C108 N103 Co11 103.96(11) . . ? C109 N103 Co11 115.21(11) . . ? C120 N103 Co11 114.47(11) . . ? C120 N104 C111 113.86(14) . . ? C120 N104 C110 102.04(14) . . ? C111 N104 C110 110.31(15) . . ? C120 N104 Co12 114.41(11) . . ? C111 N104 Co12 103.67(12) . . ? C110 N104 Co12 112.83(11) . . ? C10 O10 Co11 126.83(12) . . ? C10 O10 Co12 132.94(12) . . ? Co11 O10 Co12 99.77(6) . . ? C12 O12 Co11 125.27(12) . . ? C12S O12S Co12 130.51(13) . . ? C12S O12S H12S 111(2) . . ? Co12 O12S H12S 101(2) . . ? O12S C12S H12A 109.5 . . ? O12S C12S H12B 109.5 . . ? H12A C12S H12B 109.5 . . ? O12S C12S H12C 109.5 . . ? H12A C12S H12C 109.5 . . ? H12B C12S H12C 109.5 . . ? O11 C10 O10 122.33(18) . . ? O11 C10 C11 121.40(17) . . ? O10 C10 C11 116.27(17) . . ? C10 C11 C12 115.75(15) . . ? C10 C11 H11A 108.3 . . ? C12 C11 H11A 108.3 . . ? C10 C11 H11B 108.3 . . ? C12 C11 H11B 108.3 . . ? H11A C11 H11B 107.4 . . ? O13 C12 O12 122.16(17) . . ? O13 C12 C11 118.83(16) . . ? O12 C12 C11 118.99(16) . . ? O101 C100 C101 119.05(17) . . ? O101 C100 C105 124.16(17) . . ? C101 C100 C105 116.73(18) . . ? C102 C101 C100 121.55(18) . . ? C102 C101 H101 119.2 . . ? C100 C101 H101 119.2 . . ? C101 C102 C103 121.42(19) . . ? C101 C102 H102 119.3 . . ? C103 C102 H102 119.3 . . ? C104 C103 C102 118.6(2) . . ? C104 C103 H103 120.7 . . ? C102 C103 H103 120.7 . . ? C103 C104 C105 121.06(19) . . ? C103 C104 H104 119.5 . . ? C105 C104 H104 119.5 . . ? C104 C105 C100 120.48(17) . . ? C104 C105 C106 118.10(17) . . ? C100 C105 C106 121.37(18) . . ? N101 C106 C105 124.59(17) . . ? N101 C106 H106 117.7 . . ? C105 C106 H106 117.7 . . ? N101 C107 C108 108.04(15) . . ? N101 C107 H10A 110.1 . . ? C108 C107 H10A 110.1 . . ? N101 C107 H10B 110.1 . . ? C108 C107 H10B 110.1 . . ? H10A C107 H10B 108.4 . . ? N103 C108 C107 110.58(15) . . ? N103 C108 H10C 109.5 . . ? C107 C108 H10C 109.5 . . ? N103 C108 H10D 109.5 . . ? C107 C108 H10D 109.5 . . ? H10C C108 H10D 108.1 . . ? N103 C109 C110 105.38(15) . . ? N103 C109 H10E 110.7 . . ? C110 C109 H10E 110.7 . . ? N103 C109 H10F 110.7 . . ? C110 C109 H10F 110.7 . . ? H10E C109 H10F 108.8 . . ? N104 C110 C109 104.69(15) . . ? N104 C110 H11C 110.8 . . ? C109 C110 H11C 110.8 . . ? N104 C110 H11D 110.8 . . ? C109 C110 H11D 110.8 . . ? H11C C110 H11D 108.9 . . ? N104 C111 C112 112.42(16) . . ? N104 C111 H11E 109.1 . . ? C112 C111 H11E 109.1 . . ? N104 C111 H11F 109.1 . . ? C112 C111 H11F 109.1 . . ? H11E C111 H11F 107.9 . . ? N102 C112 C111 107.61(16) . . ? N102 C112 H11G 110.2 . . ? C111 C112 H11G 110.2 . . ? N102 C112 H11H 110.2 . . ? C111 C112 H11H 110.2 . . ? H11G C112 H11H 108.5 . . ? N102 C113 C114 124.99(19) . . ? N102 C113 H113 117.5 . . ? C114 C113 H113 117.5 . . ? C115 C114 C119 119.1(2) . . ? C115 C114 C113 115.9(2) . . ? C119 C114 C113 124.96(18) . . ? C116 C115 C114 122.0(2) . . ? C116 C115 H115 119.0 . . ? C114 C115 H115 119.0 . . ? C115 C116 C117 119.0(2) . . ? C115 C116 H116 120.5 . . ? C117 C116 H116 120.5 . . ? C118 C117 C116 120.7(2) . . ? C118 C117 H117 119.6 . . ? C116 C117 H117 119.6 . . ? C117 C118 C119 121.7(2) . . ? C117 C118 H118 119.2 . . ? C119 C118 H118 119.2 . . ? O102 C119 C118 118.9(2) . . ? O102 C119 C114 123.96(19) . . ? C118 C119 C114 117.12(19) . . ? N104 C120 C121 114.20(15) . . ? N104 C120 N103 100.79(13) . . ? C121 C120 N103 114.89(15) . . ? N104 C120 H120 108.9 . . ? C121 C120 H120 108.9 . . ? N103 C120 H120 108.9 . . ? C122 C121 C126 120.18(18) . . ? C122 C121 C120 120.81(17) . . ? C126 C121 C120 118.93(16) . . ? C123 C122 C121 120.11(18) . . ? C123 C122 H122 119.9 . . ? C121 C122 H122 119.9 . . ? C122 C123 C124 119.51(18) . . ? C122 C123 H123 120.2 . . ? C124 C123 H123 120.2 . . ? C125 C124 C123 120.72(19) . . ? C125 C124 H124 119.6 . . ? C123 C124 H124 119.6 . . ? C126 C125 C124 119.95(18) . . ? C126 C125 H125 120.0 . . ? C124 C125 H125 120.0 . . ? O103 C126 C125 120.88(17) . . ? O103 C126 C121 119.67(16) . . ? C125 C126 C121 119.43(16) . . ? C1S O1S H1S 109.5 . . ? C1S O1S' H1S' 109.5 . . ? C1S O1S" H1S" 109.5 . . ? O1S C1S H1S1 109.5 . . ? O1S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? O1S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? O1S' C1S H1S4 101.4 . . ? O1S' C1S H1S5 103.6 . . ? H1S4 C1S H1S5 107.0 . . ? H1S4 C1S H1S6 107.3 . . ? H1S5 C1S H1S6 108.3 . . ? O1S" C1S H1S7 110.9 . . ? O1S" C1S H1S8 105.3 . . ? H1S7 C1S H1S8 109.5 . . ? O1S" C1S H1S9 112.1 . . ? H1S7 C1S H1S9 109.5 . . ? H1S8 C1S H1S9 109.5 . . ? C2S O2S H2 108(3) . . ? O2S C2S H2S1 109.5 . . ? O2S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? O2S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? 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 N101 Co11 O101 C100 30.88(15) . . . . ? O12 Co11 O101 C100 122.45(14) . . . . ? O103 Co11 O101 C100 -62.31(14) . . . . ? O10 Co11 O101 C100 -144.92(14) . . . . ? N102 Co12 O102 C119 25.41(16) . . . . ? O10 Co12 O102 C119 -152.79(15) . . . . ? O103 Co12 O102 C119 132.35(15) . . . . ? O12S Co12 O102 C119 -66.34(16) . . . . ? O101 Co11 O103 C126 129.44(13) . . . . ? N101 Co11 O103 C126 36.27(13) . . . . ? O10 Co11 O103 C126 -139.86(13) . . . . ? N103 Co11 O103 C126 -48.59(13) . . . . ? O101 Co11 O103 Co12 -106.30(6) . . . . ? N101 Co11 O103 Co12 160.54(6) . . . . ? O10 Co11 O103 Co12 -15.60(5) . . . . ? N103 Co11 O103 Co12 75.67(6) . . . . ? O102 Co12 O103 C126 -120.58(12) . . . . ? N102 Co12 O103 C126 -27.03(13) . . . . ? O10 Co12 O103 C126 141.80(13) . . . . ? O12S Co12 O103 C126 124.14(17) . . . . ? N104 Co12 O103 C126 52.71(12) . . . . ? O102 Co12 O103 Co11 112.51(6) . . . . ? N102 Co12 O103 Co11 -153.93(6) . . . . ? O10 Co12 O103 Co11 14.89(5) . . . . ? O12S Co12 O103 Co11 -2.77(18) . . . . ? N104 Co12 O103 Co11 -74.20(6) . . . . ? O101 Co11 N101 C106 -24.25(16) . . . . ? O12 Co11 N101 C106 -115.38(15) . . . . ? O103 Co11 N101 C106 65.09(15) . . . . ? N103 Co11 N101 C106 157.92(16) . . . . ? O101 Co11 N101 C107 164.47(13) . . . . ? O12 Co11 N101 C107 73.34(13) . . . . ? O103 Co11 N101 C107 -106.18(13) . . . . ? N103 Co11 N101 C107 -13.36(13) . . . . ? O102 Co12 N102 C113 -22.98(17) . . . . ? O10 Co12 N102 C113 147.5(3) . . . . ? O103 Co12 N102 C113 -119.46(16) . . . . ? O12S Co12 N102 C113 70.36(17) . . . . ? N104 Co12 N102 C113 158.06(17) . . . . ? O102 Co12 N102 C112 168.05(14) . . . . ? O10 Co12 N102 C112 -21.5(4) . . . . ? O103 Co12 N102 C112 71.57(14) . . . . ? O12S Co12 N102 C112 -98.60(14) . . . . ? N104 Co12 N102 C112 -10.91(13) . . . . ? N101 Co11 N103 C108 31.08(11) . . . . ? O12 Co11 N103 C108 -60.74(11) . . . . ? O103 Co11 N103 C108 124.04(11) . . . . ? O10 Co11 N103 C108 -153.27(11) . . . . ? N101 Co11 N103 C109 150.05(13) . . . . ? O12 Co11 N103 C109 58.23(12) . . . . ? O103 Co11 N103 C109 -116.99(12) . . . . ? O10 Co11 N103 C109 -34.30(12) . . . . ? N101 Co11 N103 C120 -92.25(12) . . . . ? O12 Co11 N103 C120 175.94(12) . . . . ? O103 Co11 N103 C120 0.71(12) . . . . ? O10 Co11 N103 C120 83.41(12) . . . . ? N102 Co12 N104 C120 109.18(12) . . . . ? O10 Co12 N104 C120 -72.79(12) . . . . ? O103 Co12 N104 C120 1.54(12) . . . . ? O12S Co12 N104 C120 -158.85(12) . . . . ? N102 Co12 N104 C111 -15.40(11) . . . . ? O10 Co12 N104 C111 162.63(11) . . . . ? O103 Co12 N104 C111 -123.04(11) . . . . ? O12S Co12 N104 C111 76.57(12) . . . . ? N102 Co12 N104 C110 -134.74(12) . . . . ? O10 Co12 N104 C110 43.29(12) . . . . ? O103 Co12 N104 C110 117.62(12) . . . . ? O12S Co12 N104 C110 -42.77(12) . . . . ? O101 Co11 O10 C10 -68.10(16) . . . . ? O12 Co11 O10 C10 22.97(16) . . . . ? O103 Co11 O10 C10 -157.18(16) . . . . ? N103 Co11 O10 C10 109.90(16) . . . . ? O101 Co11 O10 Co12 104.97(6) . . . . ? O12 Co11 O10 Co12 -163.96(6) . . . . ? O103 Co11 O10 Co12 15.88(5) . . . . ? N103 Co11 O10 Co12 -77.04(6) . . . . ? O102 Co12 O10 C10 64.23(18) . . . . ? N102 Co12 O10 C10 -106.1(3) . . . . ? O103 Co12 O10 C10 157.69(18) . . . . ? O12S Co12 O10 C10 -28.48(17) . . . . ? N104 Co12 O10 C10 -116.59(17) . . . . ? O102 Co12 O10 Co11 -108.19(6) . . . . ? N102 Co12 O10 Co11 81.5(3) . . . . ? O103 Co12 O10 Co11 -14.72(5) . . . . ? O12S Co12 O10 Co11 159.11(6) . . . . ? N104 Co12 O10 Co11 71.00(6) . . . . ? O101 Co11 O12 C12 63.76(15) . . . . ? N101 Co11 O12 C12 157.00(15) . . . . ? O10 Co11 O12 C12 -26.87(15) . . . . ? N103 Co11 O12 C12 -118.39(15) . . . . ? O102 Co12 O12S C12S 55.33(18) . . . . ? N102 Co12 O12S C12S -36.52(18) . . . . ? O10 Co12 O12S C12S 153.99(18) . . . . ? O103 Co12 O12S C12S 171.01(16) . . . . ? N104 Co12 O12S C12S -118.02(17) . . . . ? Co11 O10 C10 O11 -169.68(15) . . . . ? Co12 O10 C10 O11 19.7(3) . . . . ? Co11 O10 C10 C11 10.5(3) . . . . ? Co12 O10 C10 C11 -160.13(13) . . . . ? O11 C10 C11 C12 130.2(2) . . . . ? O10 C10 C11 C12 -50.0(3) . . . . ? Co11 O12 C12 O13 179.26(14) . . . . ? Co11 O12 C12 C11 -2.4(2) . . . . ? C10 C11 C12 O13 -135.03(19) . . . . ? C10 C11 C12 O12 46.6(3) . . . . ? Co11 O101 C100 C101 160.60(13) . . . . ? Co11 O101 C100 C105 -22.4(2) . . . . ? O101 C100 C101 C102 -179.09(18) . . . . ? C105 C100 C101 C102 3.7(3) . . . . ? C100 C101 C102 C103 -1.3(3) . . . . ? C101 C102 C103 C104 -1.9(3) . . . . ? C102 C103 C104 C105 2.5(3) . . . . ? C103 C104 C105 C100 0.1(3) . . . . ? C103 C104 C105 C106 -177.42(18) . . . . ? O101 C100 C105 C104 179.86(17) . . . . ? C101 C100 C105 C104 -3.1(3) . . . . ? O101 C100 C105 C106 -2.7(3) . . . . ? C101 C100 C105 C106 174.31(17) . . . . ? C107 N101 C106 C105 179.34(17) . . . . ? Co11 N101 C106 C105 8.2(3) . . . . ? C104 C105 C106 N101 -172.01(18) . . . . ? C100 C105 C106 N101 10.5(3) . . . . ? C106 N101 C107 C108 179.80(16) . . . . ? Co11 N101 C107 C108 -8.29(19) . . . . ? C109 N103 C108 C107 -166.92(15) . . . . ? C120 N103 C108 C107 80.84(18) . . . . ? Co11 N103 C108 C107 -43.66(16) . . . . ? N101 C107 C108 N103 35.1(2) . . . . ? C108 N103 C109 C110 -145.34(15) . . . . ? C120 N103 C109 C110 -26.14(17) . . . . ? Co11 N103 C109 C110 98.41(14) . . . . ? C120 N104 C110 C109 32.22(17) . . . . ? C111 N104 C110 C109 153.55(15) . . . . ? Co12 N104 C110 C109 -91.03(14) . . . . ? N103 C109 C110 N104 -3.50(19) . . . . ? C120 N104 C111 C112 -86.1(2) . . . . ? C110 N104 C111 C112 159.89(16) . . . . ? Co12 N104 C111 C112 38.83(17) . . . . ? C113 N102 C112 C111 -134.93(19) . . . . ? Co12 N102 C112 C111 34.55(19) . . . . ? N104 C111 C112 N102 -49.7(2) . . . . ? C112 N102 C113 C114 -179.83(18) . . . . ? Co12 N102 C113 C114 11.6(3) . . . . ? N102 C113 C114 C115 -173.66(19) . . . . ? N102 C113 C114 C119 6.8(3) . . . . ? C119 C114 C115 C116 1.1(3) . . . . ? C113 C114 C115 C116 -178.44(19) . . . . ? C114 C115 C116 C117 2.8(3) . . . . ? C115 C116 C117 C118 -2.5(3) . . . . ? C116 C117 C118 C119 -1.9(3) . . . . ? Co12 O102 C119 C118 164.89(14) . . . . ? Co12 O102 C119 C114 -16.6(3) . . . . ? C117 C118 C119 O102 -175.78(19) . . . . ? C117 C118 C119 C114 5.7(3) . . . . ? C115 C114 C119 O102 176.31(19) . . . . ? C113 C114 C119 O102 -4.2(3) . . . . ? C115 C114 C119 C118 -5.2(3) . . . . ? C113 C114 C119 C118 174.30(19) . . . . ? C111 N104 C120 C121 68.5(2) . . . . ? C110 N104 C120 C121 -172.63(15) . . . . ? Co12 N104 C120 C121 -50.46(17) . . . . ? C111 N104 C120 N103 -167.74(15) . . . . ? C110 N104 C120 N103 -48.89(16) . . . . ? Co12 N104 C120 N103 73.28(14) . . . . ? C108 N103 C120 N104 162.76(14) . . . . ? C109 N103 C120 N104 46.32(16) . . . . ? Co11 N103 C120 N104 -78.73(14) . . . . ? C108 N103 C120 C121 -73.98(19) . . . . ? C109 N103 C120 C121 169.58(15) . . . . ? Co11 N103 C120 C121 44.53(18) . . . . ? N104 C120 C121 C122 -116.92(19) . . . . ? N103 C120 C121 C122 127.30(18) . . . . ? N104 C120 C121 C126 59.8(2) . . . . ? N103 C120 C121 C126 -56.0(2) . . . . ? C126 C121 C122 C123 -3.2(3) . . . . ? C120 C121 C122 C123 173.49(17) . . . . ? C121 C122 C123 C124 1.3(3) . . . . ? C122 C123 C124 C125 1.6(3) . . . . ? C123 C124 C125 C126 -2.7(3) . . . . ? Co11 O103 C126 C125 -129.30(15) . . . . ? Co12 O103 C126 C125 114.25(16) . . . . ? Co11 O103 C126 C121 52.2(2) . . . . ? Co12 O103 C126 C121 -64.30(18) . . . . ? C124 C125 C126 O103 -177.74(17) . . . . ? C124 C125 C126 C121 0.8(3) . . . . ? C122 C121 C126 O103 -179.30(16) . . . . ? C120 C121 C126 O103 3.9(3) . . . . ? C122 C121 C126 C125 2.1(3) . . . . ? C120 C121 C126 C125 -174.63(16) . . . . ? 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 O12S H12S O11 0.76(3) 1.92(3) 2.648(2) 161(3) . O2S H2 O1S 0.81(4) 1.94(4) 2.749(3) 177(4) . O1S H1S O102 0.82 2.01 2.824(3) 169.1 . O1S" H1S" O13 0.82 2.25 2.986(14) 149.5 2_755 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.37 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.619 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.072 #END