# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name 'Peng Cheng' _publ_contact_author_name 'Peng Cheng' _publ_contact_author_email pcheng@nankai.edu.cn data_1 _database_code_depnum_ccdc_archive 'CCDC 762038' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H42 Co5 N12 O18' _chemical_formula_sum 'C56 H42 Co5 N12 O18' _chemical_formula_weight 1465.67 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4355(15) _cell_length_b 13.304(3) _cell_length_c 15.205(3) _cell_angle_alpha 112.80(3) _cell_angle_beta 91.77(3) _cell_angle_gamma 93.50(3) _cell_volume 1381.6(5) _cell_formula_units_Z 1 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description acicular _exptl_crystal_colour purple _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.762 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 741 _exptl_absorpt_coefficient_mu 1.559 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7456 _exptl_absorpt_correction_T_max 0.9846 _exptl_absorpt_process_details Crystalclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku 007' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11035 _diffrn_reflns_av_R_equivalents 0.0646 _diffrn_reflns_av_sigmaI/netI 0.1099 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5369 _reflns_number_gt 3417 _reflns_threshold_expression >2sigma(I) _computing_data_collection Crystalclear _computing_cell_refinement Crystalclear _computing_data_reduction Crystalclear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5369 _refine_ls_number_parameters 412 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0793 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1364 _refine_ls_wR_factor_gt 0.1195 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.988 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 1.0000 0.5000 0.0000 0.0089(2) Uani 1 2 d S . . Co2 Co 0.71645(8) 0.65148(5) 0.11761(4) 0.00917(17) Uani 1 1 d . . . Co3 Co 0.34394(8) 0.63041(5) -0.08488(5) 0.00995(17) Uani 1 1 d . . . O1 O 0.5743(4) 0.6941(2) 0.0196(2) 0.0107(7) Uani 1 1 d . . . O2 O 0.5251(4) 0.7713(2) -0.0811(2) 0.0132(7) Uani 1 1 d . . . O3 O 0.9390(4) 0.6666(2) 0.0375(2) 0.0122(7) Uani 1 1 d . . . O4 O 1.1866(4) 0.7498(3) 0.0081(2) 0.0140(8) Uani 1 1 d . . . O5 O 1.2600(4) 0.5141(2) -0.0360(2) 0.0095(7) Uani 1 1 d . . . H5A H 1.3150 0.5431 0.0265 0.014 Uiso 1 1 d R . . O6 O 1.1055(4) 0.3467(3) -0.2244(2) 0.0160(8) Uani 1 1 d . . . O7 O 0.9057(4) 0.4628(2) -0.1391(2) 0.0102(7) Uani 1 1 d . . . O8 O 0.5396(4) 0.3957(3) -0.1463(2) 0.0113(7) Uani 1 1 d . . . O9 O 0.5146(4) 0.5384(2) -0.1888(2) 0.0134(7) Uani 1 1 d . . . N1 N 0.6617(5) 0.8076(3) 0.2243(3) 0.0128(9) Uani 1 1 d . . . N2 N 0.4828(5) 0.9125(3) 0.3244(3) 0.0160(9) Uani 1 1 d . . . N3 N 0.6483(6) 0.9404(3) 0.3720(3) 0.0216(11) Uani 1 1 d . . . N4 N 0.0585(5) 1.3882(3) 0.2958(3) 0.0120(9) Uani 1 1 d . . . N5 N -0.1706(5) 1.3797(3) 0.2009(3) 0.0127(9) Uani 1 1 d . . . N6 N -0.0830(6) 1.4132(4) 0.3538(3) 0.0228(11) Uani 1 1 d . . . C1 C 0.4931(7) 0.8352(4) 0.2375(4) 0.0153(11) Uani 1 1 d . . . H1 H 0.3944 0.8044 0.1916 0.018 Uiso 1 1 calc R . . C2 C 0.7486(7) 0.8744(4) 0.3081(4) 0.0186(12) Uani 1 1 d . . . H2 H 0.8746 0.8737 0.3201 0.022 Uiso 1 1 calc R . . C3 C 0.3234(7) 0.9671(4) 0.3675(4) 0.0207(12) Uani 1 1 d . . . H3A H 0.3297 0.9809 0.4364 0.025 Uiso 1 1 calc R . . H3B H 0.2140 0.9177 0.3375 0.025 Uiso 1 1 calc R . . C4 C 0.3062(6) 1.0745(4) 0.3563(3) 0.0133(11) Uani 1 1 d . . . C5 C 0.4060(6) 1.1047(4) 0.2939(3) 0.0147(11) Uani 1 1 d . . . H5 H 0.4895 1.0575 0.2559 0.018 Uiso 1 1 calc R . . C6 C 0.3833(6) 1.2039(4) 0.2872(3) 0.0159(11) Uani 1 1 d . . . H6 H 0.4519 1.2242 0.2441 0.019 Uiso 1 1 calc R . . C7 C 0.2620(6) 1.2748(4) 0.3423(3) 0.0115(10) Uani 1 1 d U . . C8 C 0.1641(6) 1.2457(4) 0.4061(4) 0.0157(11) Uani 1 1 d . . . H8 H 0.0837 1.2941 0.4456 0.019 Uiso 1 1 calc R . . C9 C 0.1844(6) 1.1449(4) 0.4120(4) 0.0177(11) Uani 1 1 d . . . H9 H 0.1148 1.1239 0.4544 0.021 Uiso 1 1 calc R . . C10 C 0.2407(6) 1.3840(4) 0.3350(4) 0.0177(12) Uani 1 1 d . . . H10A H 0.2623 1.4434 0.3992 0.021 Uiso 1 1 calc R . . H10B H 0.3320 1.3958 0.2932 0.021 Uiso 1 1 calc R . . C11 C 0.0054(6) 1.3678(4) 0.2063(3) 0.0122(10) Uani 1 1 d . . . H11 H 0.0810 1.3476 0.1539 0.015 Uiso 1 1 calc R . . C12 C -0.2171(7) 1.4073(4) 0.2925(4) 0.0212(12) Uani 1 1 d . . . H12 H -0.3369 1.4213 0.3111 0.025 Uiso 1 1 calc R . . C13 C 0.6126(6) 0.7695(4) -0.0108(3) 0.0115(10) Uani 1 1 d . . . C14 C 0.7526(6) 0.8628(4) 0.0417(3) 0.0109(10) Uani 1 1 d . . . C15 C 0.6892(6) 0.9661(4) 0.0696(3) 0.0130(10) Uani 1 1 d . . . H15 H 0.5660 0.9718 0.0550 0.016 Uiso 1 1 calc R . . C16 C 0.7981(7) 1.0608(4) 0.1175(4) 0.0175(11) Uani 1 1 d . . . H16 H 0.7496 1.1300 0.1369 0.021 Uiso 1 1 calc R . . C17 C 0.9785(7) 1.0539(4) 0.1369(4) 0.0196(12) Uani 1 1 d . . . H17 H 1.0553 1.1183 0.1701 0.023 Uiso 1 1 calc R . . C18 C 1.0461(6) 0.9521(4) 0.1076(4) 0.0161(11) Uani 1 1 d . . . H18 H 1.1713 0.9480 0.1190 0.019 Uiso 1 1 calc R . . C19 C 0.9368(6) 0.8554(4) 0.0619(3) 0.0114(10) Uani 1 1 d . . . C20 C 1.0278(6) 0.7506(4) 0.0330(3) 0.0083(10) Uani 1 1 d . . . C21 C 0.5664(6) 0.4459(4) -0.2009(3) 0.0097(10) Uani 1 1 d . . . C22 C 0.6487(6) 0.3832(4) -0.2940(3) 0.0109(10) Uani 1 1 d . . . C23 C 0.5340(6) 0.3470(4) -0.3764(3) 0.0142(11) Uani 1 1 d . . . H23 H 0.4132 0.3671 -0.3724 0.017 Uiso 1 1 calc R . . C24 C 0.5942(6) 0.2822(4) -0.4636(3) 0.0153(11) Uani 1 1 d . . . H24 H 0.5142 0.2577 -0.5190 0.018 Uiso 1 1 calc R . . C25 C 0.7698(7) 0.2524(4) -0.4713(4) 0.0192(12) Uani 1 1 d . . . H25 H 0.8105 0.2071 -0.5314 0.023 Uiso 1 1 calc R . . C26 C 0.8860(7) 0.2898(4) -0.3896(3) 0.0162(11) Uani 1 1 d . . . H26 H 1.0075 0.2709 -0.3950 0.019 Uiso 1 1 calc R . . C27 C 0.8289(6) 0.3536(4) -0.3011(3) 0.0114(10) Uani 1 1 d . . . C28 C 0.9566(6) 0.3907(4) -0.2148(3) 0.0118(10) Uani 1 1 d U . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0071(5) 0.0064(4) 0.0144(5) 0.0054(4) 0.0017(4) -0.0003(3) Co2 0.0074(3) 0.0068(3) 0.0150(3) 0.0061(3) 0.0018(3) 0.0001(2) Co3 0.0082(3) 0.0068(3) 0.0172(4) 0.0074(3) 0.0009(3) -0.0002(3) O1 0.0105(17) 0.0091(16) 0.0147(17) 0.0076(14) 0.0014(14) -0.0041(13) O2 0.0100(17) 0.0101(17) 0.0202(18) 0.0078(14) -0.0036(15) -0.0053(13) O3 0.0086(17) 0.0075(16) 0.0214(18) 0.0066(14) 0.0045(14) -0.0012(13) O4 0.0048(17) 0.0102(16) 0.026(2) 0.0066(15) 0.0042(15) -0.0008(13) O5 0.0135(17) 0.0052(15) 0.0122(17) 0.0058(13) 0.0010(14) 0.0008(13) O6 0.0125(18) 0.0202(19) 0.0149(18) 0.0058(15) 0.0024(14) 0.0048(15) O7 0.0102(17) 0.0070(16) 0.0141(17) 0.0049(14) 0.0016(14) -0.0001(13) O8 0.0064(16) 0.0152(17) 0.0169(18) 0.0113(15) 0.0029(14) -0.0013(13) O9 0.0153(18) 0.0080(17) 0.0181(18) 0.0061(14) 0.0028(14) 0.0020(14) N1 0.014(2) 0.008(2) 0.019(2) 0.0076(17) 0.0025(18) 0.0028(17) N2 0.021(2) 0.005(2) 0.022(2) 0.0048(18) 0.0062(19) 0.0020(17) N3 0.020(2) 0.016(2) 0.025(3) 0.0049(19) -0.003(2) 0.0009(19) N4 0.009(2) 0.012(2) 0.020(2) 0.0112(18) -0.0011(17) -0.0008(16) N5 0.011(2) 0.011(2) 0.021(2) 0.0110(18) -0.0010(18) -0.0008(17) N6 0.016(2) 0.033(3) 0.025(3) 0.018(2) 0.000(2) -0.002(2) C1 0.019(3) 0.011(2) 0.018(3) 0.008(2) 0.004(2) 0.001(2) C2 0.014(3) 0.011(3) 0.028(3) 0.003(2) 0.000(2) 0.005(2) C3 0.023(3) 0.012(3) 0.032(3) 0.012(2) 0.010(2) 0.006(2) C4 0.012(3) 0.008(2) 0.021(3) 0.007(2) 0.000(2) 0.0005(19) C5 0.013(3) 0.013(2) 0.016(3) 0.002(2) 0.006(2) -0.003(2) C6 0.014(3) 0.020(3) 0.017(3) 0.011(2) 0.002(2) -0.003(2) C7 0.004(2) 0.015(2) 0.019(3) 0.010(2) -0.0064(19) -0.0039(18) C8 0.015(3) 0.014(3) 0.021(3) 0.009(2) 0.002(2) 0.004(2) C9 0.013(3) 0.019(3) 0.032(3) 0.019(2) 0.013(2) 0.006(2) C10 0.016(3) 0.017(3) 0.029(3) 0.020(2) -0.006(2) -0.003(2) C11 0.010(2) 0.009(2) 0.021(3) 0.010(2) -0.001(2) 0.0022(19) C12 0.017(3) 0.025(3) 0.026(3) 0.017(2) 0.003(2) -0.002(2) C13 0.009(2) 0.009(2) 0.019(3) 0.007(2) 0.004(2) 0.0008(19) C14 0.009(2) 0.011(2) 0.014(2) 0.006(2) 0.000(2) -0.0072(19) C15 0.008(2) 0.013(2) 0.021(3) 0.010(2) 0.003(2) -0.0004(19) C16 0.023(3) 0.008(2) 0.023(3) 0.007(2) 0.004(2) 0.004(2) C17 0.023(3) 0.007(2) 0.026(3) 0.004(2) -0.003(2) -0.005(2) C18 0.007(2) 0.015(3) 0.027(3) 0.010(2) 0.003(2) -0.002(2) C19 0.009(2) 0.006(2) 0.017(3) 0.003(2) 0.002(2) -0.0027(19) C20 0.009(2) 0.011(2) 0.004(2) 0.0009(19) 0.0011(18) 0.0068(19) C21 0.007(2) 0.012(2) 0.009(2) 0.0024(19) -0.0032(19) 0.0046(19) C22 0.014(3) 0.006(2) 0.017(3) 0.0085(19) -0.002(2) -0.0005(19) C23 0.010(2) 0.014(2) 0.019(3) 0.008(2) 0.001(2) -0.001(2) C24 0.013(3) 0.015(3) 0.016(3) 0.005(2) 0.000(2) -0.002(2) C25 0.022(3) 0.017(3) 0.019(3) 0.006(2) 0.005(2) 0.002(2) C26 0.014(3) 0.014(3) 0.022(3) 0.009(2) 0.001(2) 0.000(2) C27 0.012(2) 0.009(2) 0.015(3) 0.007(2) 0.001(2) -0.0046(19) C28 0.010(2) 0.008(2) 0.022(3) 0.010(2) 0.005(2) -0.0020(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O5 2.043(3) . ? Co1 O5 2.043(3) 2_765 ? Co1 O7 2.065(3) . ? Co1 O7 2.065(3) 2_765 ? Co1 O3 2.146(3) . ? Co1 O3 2.146(3) 2_765 ? Co2 O6 2.055(3) 2_765 ? Co2 O1 2.071(3) . ? Co2 O8 2.080(3) 2_665 ? Co2 O5 2.089(3) 2_765 ? Co2 O3 2.130(3) . ? Co2 N1 2.155(4) . ? Co3 O5 2.034(3) 1_455 ? Co3 O9 2.102(3) . ? Co3 N5 2.108(4) 2_575 ? Co3 O4 2.117(3) 1_455 ? Co3 O1 2.188(3) . ? Co3 O2 2.222(3) . ? O1 C13 1.278(5) . ? O2 C13 1.244(5) . ? O3 C20 1.289(6) . ? O4 C20 1.250(5) . ? O4 Co3 2.117(3) 1_655 ? O5 Co3 2.035(3) 1_655 ? O5 Co2 2.089(3) 2_765 ? O5 H5A 0.9452 . ? O6 C28 1.270(5) . ? O6 Co2 2.055(3) 2_765 ? O7 C28 1.266(5) . ? O8 C21 1.264(6) . ? O8 Co2 2.080(3) 2_665 ? O9 C21 1.258(5) . ? N1 C1 1.327(6) . ? N1 C2 1.353(6) . ? N2 C1 1.332(6) . ? N2 N3 1.362(5) . ? N2 C3 1.465(6) . ? N3 C2 1.318(6) . ? N4 C11 1.323(6) . ? N4 N6 1.366(6) . ? N4 C10 1.476(6) . ? N5 C11 1.332(6) . ? N5 C12 1.358(6) . ? N5 Co3 2.108(4) 2_575 ? N6 C12 1.321(6) . ? C1 H1 0.9500 . ? C2 H2 0.9500 . ? C3 C4 1.517(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.383(7) . ? C4 C9 1.396(6) . ? C5 C6 1.383(7) . ? C5 H5 0.9500 . ? C6 C7 1.395(7) . ? C6 H6 0.9500 . ? C7 C8 1.386(7) . ? C7 C10 1.516(6) . ? C8 C9 1.395(7) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.511(6) . ? C14 C15 1.390(6) . ? C14 C19 1.412(6) . ? C15 C16 1.378(6) . ? C15 H15 0.9500 . ? C16 C17 1.381(7) . ? C16 H16 0.9500 . ? C17 C18 1.383(6) . ? C17 H17 0.9500 . ? C18 C19 1.394(6) . ? C18 H18 0.9500 . ? C19 C20 1.500(6) . ? C21 C22 1.509(6) . ? C22 C23 1.395(6) . ? C22 C27 1.415(6) . ? C23 C24 1.378(7) . ? C23 H23 0.9500 . ? C24 C25 1.383(7) . ? C24 H24 0.9500 . ? C25 C26 1.392(7) . ? C25 H25 0.9500 . ? C26 C27 1.381(7) . ? C26 H26 0.9500 . ? C27 C28 1.494(6) . ? 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 O5 Co1 O5 179.998(2) . 2_765 ? O5 Co1 O7 90.81(13) . . ? O5 Co1 O7 89.19(13) 2_765 . ? O5 Co1 O7 89.19(13) . 2_765 ? O5 Co1 O7 90.81(13) 2_765 2_765 ? O7 Co1 O7 180.0 . 2_765 ? O5 Co1 O3 98.44(12) . . ? O5 Co1 O3 81.56(12) 2_765 . ? O7 Co1 O3 89.91(12) . . ? O7 Co1 O3 90.09(12) 2_765 . ? O5 Co1 O3 81.56(12) . 2_765 ? O5 Co1 O3 98.44(12) 2_765 2_765 ? O7 Co1 O3 90.09(12) . 2_765 ? O7 Co1 O3 89.91(12) 2_765 2_765 ? O3 Co1 O3 180.0 . 2_765 ? O6 Co2 O1 163.38(13) 2_765 . ? O6 Co2 O8 107.77(13) 2_765 2_665 ? O1 Co2 O8 83.34(13) . 2_665 ? O6 Co2 O5 92.91(12) 2_765 2_765 ? O1 Co2 O5 100.20(12) . 2_765 ? O8 Co2 O5 86.63(13) 2_665 2_765 ? O6 Co2 O3 89.36(13) 2_765 . ? O1 Co2 O3 82.74(13) . . ? O8 Co2 O3 159.33(12) 2_665 . ? O5 Co2 O3 80.89(12) 2_765 . ? O6 Co2 N1 82.08(14) 2_765 . ? O1 Co2 N1 87.22(14) . . ? O8 Co2 N1 82.97(14) 2_665 . ? O5 Co2 N1 166.46(15) 2_765 . ? O3 Co2 N1 111.48(14) . . ? O5 Co3 O9 98.76(13) 1_455 . ? O5 Co3 N5 109.72(14) 1_455 2_575 ? O9 Co3 N5 85.91(14) . 2_575 ? O5 Co3 O4 93.77(13) 1_455 1_455 ? O9 Co3 O4 167.44(13) . 1_455 ? N5 Co3 O4 89.14(14) 2_575 1_455 ? O5 Co3 O1 93.94(12) 1_455 . ? O9 Co3 O1 90.21(12) . . ? N5 Co3 O1 156.34(14) 2_575 . ? O4 Co3 O1 89.71(12) 1_455 . ? O5 Co3 O2 153.26(12) 1_455 . ? O9 Co3 O2 83.64(12) . . ? N5 Co3 O2 97.01(13) 2_575 . ? O4 Co3 O2 85.52(12) 1_455 . ? O1 Co3 O2 59.35(12) . . ? C13 O1 Co2 129.7(3) . . ? C13 O1 Co3 90.6(3) . . ? Co2 O1 Co3 139.22(16) . . ? C13 O2 Co3 89.9(3) . . ? C20 O3 Co2 132.1(3) . . ? C20 O3 Co1 132.8(3) . . ? Co2 O3 Co1 93.26(13) . . ? C20 O4 Co3 135.1(3) . 1_655 ? Co3 O5 Co1 121.17(14) 1_655 . ? Co3 O5 Co2 120.75(15) 1_655 2_765 ? Co1 O5 Co2 97.59(13) . 2_765 ? Co3 O5 H5A 101.3 1_655 . ? Co1 O5 H5A 97.6 . . ? Co2 O5 H5A 117.1 2_765 . ? C28 O6 Co2 127.3(3) . 2_765 ? C28 O7 Co1 127.9(3) . . ? C21 O8 Co2 123.3(3) . 2_665 ? C21 O9 Co3 127.1(3) . . ? C1 N1 C2 102.3(4) . . ? C1 N1 Co2 120.2(3) . . ? C2 N1 Co2 133.0(3) . . ? C1 N2 N3 110.7(4) . . ? C1 N2 C3 127.9(4) . . ? N3 N2 C3 121.4(4) . . ? C2 N3 N2 101.1(4) . . ? C11 N4 N6 111.0(4) . . ? C11 N4 C10 128.4(4) . . ? N6 N4 C10 120.5(4) . . ? C11 N5 C12 103.1(4) . . ? C11 N5 Co3 131.0(3) . 2_575 ? C12 N5 Co3 125.8(3) . 2_575 ? C12 N6 N4 101.6(4) . . ? N1 C1 N2 109.9(4) . . ? N1 C1 H1 125.0 . . ? N2 C1 H1 125.0 . . ? N3 C2 N1 116.0(4) . . ? N3 C2 H2 122.0 . . ? N1 C2 H2 122.0 . . ? N2 C3 C4 113.0(4) . . ? N2 C3 H3A 109.0 . . ? C4 C3 H3A 109.0 . . ? N2 C3 H3B 109.0 . . ? C4 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? C5 C4 C9 119.6(4) . . ? C5 C4 C3 122.6(4) . . ? C9 C4 C3 117.8(5) . . ? C6 C5 C4 119.6(5) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? C5 C6 C7 121.3(5) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C8 C7 C6 119.2(4) . . ? C8 C7 C10 120.1(4) . . ? C6 C7 C10 120.6(5) . . ? C7 C8 C9 119.6(5) . . ? C7 C8 H8 120.2 . . ? C9 C8 H8 120.2 . . ? C8 C9 C4 120.6(5) . . ? C8 C9 H9 119.7 . . ? C4 C9 H9 119.7 . . ? N4 C10 C7 111.3(4) . . ? N4 C10 H10A 109.4 . . ? C7 C10 H10A 109.4 . . ? N4 C10 H10B 109.4 . . ? C7 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? N4 C11 N5 109.5(4) . . ? N4 C11 H11 125.3 . . ? N5 C11 H11 125.3 . . ? N6 C12 N5 114.8(5) . . ? N6 C12 H12 122.6 . . ? N5 C12 H12 122.6 . . ? O2 C13 O1 119.9(4) . . ? O2 C13 C14 118.5(4) . . ? O1 C13 C14 121.4(4) . . ? C15 C14 C19 118.3(4) . . ? C15 C14 C13 114.5(4) . . ? C19 C14 C13 127.2(4) . . ? C16 C15 C14 122.6(4) . . ? C16 C15 H15 118.7 . . ? C14 C15 H15 118.7 . . ? C15 C16 C17 119.3(4) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C16 C17 C18 119.3(4) . . ? C16 C17 H17 120.4 . . ? C18 C17 H17 120.4 . . ? C17 C18 C19 122.2(4) . . ? C17 C18 H18 118.9 . . ? C19 C18 H18 118.9 . . ? C18 C19 C14 118.3(4) . . ? C18 C19 C20 116.8(4) . . ? C14 C19 C20 124.8(4) . . ? O4 C20 O3 123.4(4) . . ? O4 C20 C19 118.6(4) . . ? O3 C20 C19 117.9(4) . . ? O9 C21 O8 125.8(4) . . ? O9 C21 C22 117.4(4) . . ? O8 C21 C22 116.5(4) . . ? C23 C22 C27 119.2(4) . . ? C23 C22 C21 116.7(4) . . ? C27 C22 C21 124.0(4) . . ? C24 C23 C22 120.6(4) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 120.8(4) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C24 C25 C26 118.9(5) . . ? C24 C25 H25 120.5 . . ? C26 C25 H25 120.5 . . ? C27 C26 C25 121.6(5) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C22 118.9(4) . . ? C26 C27 C28 120.1(4) . . ? C22 C27 C28 121.0(4) . . ? O7 C28 O6 126.3(4) . . ? O7 C28 C27 116.9(4) . . ? O6 C28 C27 116.8(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Co2 O1 C13 16.7(7) 2_765 . . . ? O8 Co2 O1 C13 149.8(4) 2_665 . . . ? O5 Co2 O1 C13 -124.9(4) 2_765 . . . ? O3 Co2 O1 C13 -45.5(4) . . . . ? N1 Co2 O1 C13 66.5(4) . . . . ? O6 Co2 O1 Co3 -174.3(3) 2_765 . . . ? O8 Co2 O1 Co3 -41.2(2) 2_665 . . . ? O5 Co2 O1 Co3 44.2(3) 2_765 . . . ? O3 Co2 O1 Co3 123.5(2) . . . . ? N1 Co2 O1 Co3 -124.4(3) . . . . ? O5 Co3 O1 C13 -176.2(3) 1_455 . . . ? O9 Co3 O1 C13 85.0(3) . . . . ? N5 Co3 O1 C13 4.8(5) 2_575 . . . ? O4 Co3 O1 C13 -82.4(3) 1_455 . . . ? O2 Co3 O1 C13 2.5(3) . . . . ? O5 Co3 O1 Co2 12.2(2) 1_455 . . . ? O9 Co3 O1 Co2 -86.5(2) . . . . ? N5 Co3 O1 Co2 -166.8(3) 2_575 . . . ? O4 Co3 O1 Co2 106.0(2) 1_455 . . . ? O2 Co3 O1 Co2 -169.0(3) . . . . ? O5 Co3 O2 C13 0.2(4) 1_455 . . . ? O9 Co3 O2 C13 -96.7(3) . . . . ? N5 Co3 O2 C13 178.3(3) 2_575 . . . ? O4 Co3 O2 C13 89.7(3) 1_455 . . . ? O1 Co3 O2 C13 -2.6(3) . . . . ? O6 Co2 O3 C20 -91.5(4) 2_765 . . . ? O1 Co2 O3 C20 73.8(4) . . . . ? O8 Co2 O3 C20 121.8(4) 2_665 . . . ? O5 Co2 O3 C20 175.4(4) 2_765 . . . ? N1 Co2 O3 C20 -10.3(4) . . . . ? O6 Co2 O3 Co1 74.20(13) 2_765 . . . ? O1 Co2 O3 Co1 -120.46(13) . . . . ? O8 Co2 O3 Co1 -72.4(4) 2_665 . . . ? O5 Co2 O3 Co1 -18.85(11) 2_765 . . . ? N1 Co2 O3 Co1 155.43(13) . . . . ? O5 Co1 O3 C20 4.8(4) . . . . ? O5 Co1 O3 C20 -175.2(4) 2_765 . . . ? O7 Co1 O3 C20 -86.0(4) . . . . ? O7 Co1 O3 C20 94.0(4) 2_765 . . . ? O3 Co1 O3 C20 -25(13) 2_765 . . . ? O5 Co1 O3 Co2 -160.74(12) . . . . ? O5 Co1 O3 Co2 19.26(12) 2_765 . . . ? O7 Co1 O3 Co2 108.45(13) . . . . ? O7 Co1 O3 Co2 -71.55(13) 2_765 . . . ? O3 Co1 O3 Co2 169(13) 2_765 . . . ? O5 Co1 O5 Co3 -152(10) 2_765 . . 1_655 ? O7 Co1 O5 Co3 62.95(17) . . . 1_655 ? O7 Co1 O5 Co3 -117.05(17) 2_765 . . 1_655 ? O3 Co1 O5 Co3 -27.08(18) . . . 1_655 ? O3 Co1 O5 Co3 152.92(18) 2_765 . . 1_655 ? O5 Co1 O5 Co2 74(10) 2_765 . . 2_765 ? O7 Co1 O5 Co2 -70.17(13) . . . 2_765 ? O7 Co1 O5 Co2 109.83(13) 2_765 . . 2_765 ? O3 Co1 O5 Co2 -160.20(12) . . . 2_765 ? O3 Co1 O5 Co2 19.80(12) 2_765 . . 2_765 ? O5 Co1 O7 C28 51.6(4) . . . . ? O5 Co1 O7 C28 -128.4(4) 2_765 . . . ? O7 Co1 O7 C28 153(100) 2_765 . . . ? O3 Co1 O7 C28 150.0(4) . . . . ? O3 Co1 O7 C28 -30.0(4) 2_765 . . . ? O5 Co3 O9 C21 -10.5(3) 1_455 . . . ? N5 Co3 O9 C21 -119.8(3) 2_575 . . . ? O4 Co3 O9 C21 173.1(5) 1_455 . . . ? O1 Co3 O9 C21 83.5(3) . . . . ? O2 Co3 O9 C21 142.6(3) . . . . ? O6 Co2 N1 C1 -137.5(4) 2_765 . . . ? O1 Co2 N1 C1 55.2(4) . . . . ? O8 Co2 N1 C1 -28.4(4) 2_665 . . . ? O5 Co2 N1 C1 -68.5(7) 2_765 . . . ? O3 Co2 N1 C1 136.3(4) . . . . ? O6 Co2 N1 C2 13.9(5) 2_765 . . . ? O1 Co2 N1 C2 -153.4(5) . . . . ? O8 Co2 N1 C2 123.0(5) 2_665 . . . ? O5 Co2 N1 C2 82.9(7) 2_765 . . . ? O3 Co2 N1 C2 -72.3(5) . . . . ? C1 N2 N3 C2 -0.7(6) . . . . ? C3 N2 N3 C2 -178.9(4) . . . . ? C11 N4 N6 C12 -0.9(5) . . . . ? C10 N4 N6 C12 -179.4(4) . . . . ? C2 N1 C1 N2 -0.8(5) . . . . ? Co2 N1 C1 N2 158.2(3) . . . . ? N3 N2 C1 N1 1.0(6) . . . . ? C3 N2 C1 N1 179.0(4) . . . . ? N2 N3 C2 N1 0.2(6) . . . . ? C1 N1 C2 N3 0.4(6) . . . . ? Co2 N1 C2 N3 -154.6(4) . . . . ? C1 N2 C3 C4 -94.8(6) . . . . ? N3 N2 C3 C4 83.0(6) . . . . ? N2 C3 C4 C5 13.8(7) . . . . ? N2 C3 C4 C9 -166.0(4) . . . . ? C9 C4 C5 C6 -0.3(7) . . . . ? C3 C4 C5 C6 179.9(4) . . . . ? C4 C5 C6 C7 0.2(7) . . . . ? C5 C6 C7 C8 0.9(7) . . . . ? C5 C6 C7 C10 179.2(4) . . . . ? C6 C7 C8 C9 -1.9(7) . . . . ? C10 C7 C8 C9 179.8(4) . . . . ? C7 C8 C9 C4 1.8(7) . . . . ? C5 C4 C9 C8 -0.7(7) . . . . ? C3 C4 C9 C8 179.1(4) . . . . ? C11 N4 C10 C7 -95.6(6) . . . . ? N6 N4 C10 C7 82.5(5) . . . . ? C8 C7 C10 N4 -66.9(6) . . . . ? C6 C7 C10 N4 114.8(5) . . . . ? N6 N4 C11 N5 1.0(5) . . . . ? C10 N4 C11 N5 179.3(4) . . . . ? C12 N5 C11 N4 -0.6(5) . . . . ? Co3 N5 C11 N4 176.1(3) 2_575 . . . ? N4 N6 C12 N5 0.5(6) . . . . ? C11 N5 C12 N6 0.0(6) . . . . ? Co3 N5 C12 N6 -176.9(3) 2_575 . . . ? Co3 O2 C13 O1 4.5(4) . . . . ? Co3 O2 C13 C14 -170.6(4) . . . . ? Co2 O1 C13 O2 168.3(3) . . . . ? Co3 O1 C13 O2 -4.5(4) . . . . ? Co2 O1 C13 C14 -16.7(6) . . . . ? Co3 O1 C13 C14 170.4(4) . . . . ? O2 C13 C14 C15 52.5(6) . . . . ? O1 C13 C14 C15 -122.5(5) . . . . ? O2 C13 C14 C19 -125.5(5) . . . . ? O1 C13 C14 C19 59.5(7) . . . . ? C19 C14 C15 C16 -1.3(8) . . . . ? C13 C14 C15 C16 -179.5(5) . . . . ? C14 C15 C16 C17 1.6(8) . . . . ? C15 C16 C17 C18 0.2(8) . . . . ? C16 C17 C18 C19 -2.4(8) . . . . ? C17 C18 C19 C14 2.7(8) . . . . ? C17 C18 C19 C20 179.4(5) . . . . ? C15 C14 C19 C18 -0.9(7) . . . . ? C13 C14 C19 C18 177.0(5) . . . . ? C15 C14 C19 C20 -177.2(5) . . . . ? C13 C14 C19 C20 0.7(8) . . . . ? Co3 O4 C20 O3 30.5(7) 1_655 . . . ? Co3 O4 C20 C19 -151.3(3) 1_655 . . . ? Co2 O3 C20 O4 155.8(3) . . . . ? Co1 O3 C20 O4 -4.6(7) . . . . ? Co2 O3 C20 C19 -22.5(6) . . . . ? Co1 O3 C20 C19 177.1(3) . . . . ? C18 C19 C20 O4 -33.2(6) . . . . ? C14 C19 C20 O4 143.1(5) . . . . ? C18 C19 C20 O3 145.1(4) . . . . ? C14 C19 C20 O3 -38.5(7) . . . . ? Co3 O9 C21 O8 -7.6(6) . . . . ? Co3 O9 C21 C22 164.8(3) . . . . ? Co2 O8 C21 O9 61.0(5) 2_665 . . . ? Co2 O8 C21 C22 -111.5(4) 2_665 . . . ? O9 C21 C22 C23 -67.1(6) . . . . ? O8 C21 C22 C23 106.1(5) . . . . ? O9 C21 C22 C27 117.4(5) . . . . ? O8 C21 C22 C27 -69.5(6) . . . . ? C27 C22 C23 C24 0.7(7) . . . . ? C21 C22 C23 C24 -175.1(4) . . . . ? C22 C23 C24 C25 -0.5(8) . . . . ? C23 C24 C25 C26 -0.6(8) . . . . ? C24 C25 C26 C27 1.5(8) . . . . ? C25 C26 C27 C22 -1.3(8) . . . . ? C25 C26 C27 C28 179.0(4) . . . . ? C23 C22 C27 C26 0.2(7) . . . . ? C21 C22 C27 C26 175.6(4) . . . . ? C23 C22 C27 C28 179.9(4) . . . . ? C21 C22 C27 C28 -4.7(7) . . . . ? Co1 O7 C28 O6 -20.4(7) . . . . ? Co1 O7 C28 C27 159.4(3) . . . . ? Co2 O6 C28 O7 15.8(7) 2_765 . . . ? Co2 O6 C28 C27 -164.0(3) 2_765 . . . ? C26 C27 C28 O7 168.9(4) . . . . ? C22 C27 C28 O7 -10.8(7) . . . . ? C26 C27 C28 O6 -11.2(7) . . . . ? C22 C27 C28 O6 169.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.978 _refine_diff_density_min -1.229 _refine_diff_density_rms 0.150