# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © 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_contact_author_email lslong@xmu.edu.cn _publ_contact_author_name 'La-Sheng Long' _publ_author_name 'La-Sheng Long' # Attachment '- complex1.cif' data_complex1 _database_code_depnum_ccdc_archive 'CCDC 837546' #TrackingRef '- complex1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H45 Co2 N6 Na O16' _chemical_formula_weight 1126.77 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' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.518(4) _cell_length_b 11.737(2) _cell_length_c 19.301(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.14(3) _cell_angle_gamma 90.00 _cell_volume 4861.7(17) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.539 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2320 _exptl_absorpt_coefficient_mu 0.771 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.8305 _exptl_absorpt_correction_T_max 0.8931 _exptl_absorpt_process_details Tompa_analytical _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Rigaku RAXIS-CS Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19930 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_sigmaI/netI 0.0454 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4774 _reflns_number_gt 4092 _reflns_threshold_expression >2sigma(I) _computing_data_collection R-AXIS-SPIDER _computing_cell_refinement RAPID _computing_data_reduction RAPID _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V.5.0 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0965P)^2^+12.7581P] 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 SHELXL _refine_ls_extinction_coef ? _refine_ls_number_reflns 4774 _refine_ls_number_parameters 344 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0601 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1595 _refine_ls_wR_factor_gt 0.1500 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _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 Co1 Co 0.124190(17) 0.50410(3) 0.162220(19) 0.02508(17) Uani 1 1 d . . . Na1 Na 0.0000 0.59884(17) 0.2500 0.0361(4) Uani 1 2 d S . . O1 O -0.00054(12) 0.2419(3) -0.14825(12) 0.0493(7) Uani 1 1 d . . . O2 O -0.08171(9) 0.34899(18) -0.18184(10) 0.0283(5) Uani 1 1 d . . . O3 O 0.06288(9) 0.42831(18) 0.09473(10) 0.0294(5) Uani 1 1 d . . . O4 O -0.01342(11) 0.4615(2) 0.16422(11) 0.0410(6) Uani 1 1 d . . . O5 O -0.19576(10) 0.49218(17) -0.10272(11) 0.0292(5) Uani 1 1 d . . . O6 O -0.29436(11) 0.4464(2) -0.09091(16) 0.0510(7) Uani 1 1 d . . . O7 O -0.30466(13) -0.0351(2) -0.24608(12) 0.0425(6) Uani 1 1 d . . . O8 O -0.35052(10) 0.1285(2) -0.27131(12) 0.0420(6) Uani 1 1 d . . . C1 C -0.12823(13) 0.2900(2) -0.04535(14) 0.0255(6) Uani 1 1 d . . . C2 C -0.06620(13) 0.3060(2) -0.06160(14) 0.0257(6) Uani 1 1 d . . . C3 C -0.02257(13) 0.3453(3) -0.01042(14) 0.0260(6) Uani 1 1 d . . . H3A H 0.0188 0.3534 -0.0206 0.031 Uiso 1 1 calc R . . C4 C -0.03953(13) 0.3725(2) 0.05554(14) 0.0249(6) Uani 1 1 d . . . C5 C -0.10100(14) 0.3559(3) 0.07171(14) 0.0281(6) Uani 1 1 d . . . H5A H -0.1128 0.3731 0.1159 0.034 Uiso 1 1 calc R . . C6 C -0.14469(14) 0.3134(3) 0.02161(15) 0.0298(6) Uani 1 1 d . . . H6A H -0.1854 0.3006 0.0330 0.036 Uiso 1 1 calc R . . C7 C -0.17572(13) 0.2401(3) -0.09711(14) 0.0264(6) Uani 1 1 d . . . C8 C -0.22855(13) 0.2992(3) -0.12307(14) 0.0252(6) Uani 1 1 d . . . C9 C -0.27238(13) 0.2430(3) -0.16833(14) 0.0282(6) Uani 1 1 d . . . H9A H -0.3075 0.2821 -0.1862 0.034 Uiso 1 1 calc R . . C10 C -0.26427(14) 0.1303(3) -0.18678(14) 0.0293(6) Uani 1 1 d . . . C11 C -0.21152(16) 0.0716(3) -0.16053(17) 0.0355(7) Uani 1 1 d . . . H11A H -0.2058 -0.0042 -0.1726 0.043 Uiso 1 1 calc R . . C12 C -0.16780(15) 0.1264(3) -0.11653(17) 0.0354(7) Uani 1 1 d . . . H12A H -0.1324 0.0871 -0.0995 0.042 Uiso 1 1 calc R . . C13 C -0.04761(13) 0.2950(3) -0.13497(15) 0.0292(6) Uani 1 1 d . . . C14 C 0.00629(14) 0.4247(3) 0.10970(14) 0.0281(6) Uani 1 1 d . . . C15 C -0.24079(13) 0.4214(3) -0.10460(15) 0.0286(6) Uani 1 1 d . . . C16 C -0.30944(15) 0.0701(3) -0.23723(15) 0.0337(7) Uani 1 1 d . . . C17 C 0.32453(17) 0.3100(3) 0.06081(17) 0.0395(8) Uani 1 1 d . . . H17A H 0.3127 0.3862 0.0586 0.047 Uiso 1 1 calc R . . C18 C 0.35342(17) 0.1410(3) 0.10022(18) 0.0393(7) Uani 1 1 d . . . H18A H 0.3647 0.0817 0.1305 0.047 Uiso 1 1 calc R . . C19 C 0.35051(16) 0.1368(3) 0.03094(17) 0.0373(7) Uani 1 1 d . . . H19A H 0.3593 0.0740 0.0039 0.045 Uiso 1 1 calc R . . C20 C 0.3324(3) 0.2916(4) 0.1901(2) 0.0685(14) Uani 1 1 d . . . H20A H 0.3196 0.3699 0.1888 0.103 Uiso 1 1 calc R . . H20B H 0.3724 0.2853 0.2152 0.103 Uiso 1 1 calc R . . H20C H 0.3025 0.2469 0.2128 0.103 Uiso 1 1 calc R . . C21 C 0.32624(18) 0.2794(3) -0.06624(17) 0.0438(8) Uani 1 1 d . . . H21A H 0.2928 0.3347 -0.0726 0.053 Uiso 1 1 calc R . . H21B H 0.3153 0.2143 -0.0955 0.053 Uiso 1 1 calc R . . C22 C 0.3850(2) 0.3312(4) -0.0885(2) 0.0536(10) Uani 1 1 d . . . H22A H 0.3790 0.3540 -0.1363 0.080 Uiso 1 1 calc R . . H22B H 0.4180 0.2762 -0.0833 0.080 Uiso 1 1 calc R . . H22C H 0.3956 0.3965 -0.0602 0.080 Uiso 1 1 calc R . . C23 C -0.0162(2) 0.1782(4) 0.2204(3) 0.0686(13) Uani 1 1 d . . . H23A H -0.0300 0.2426 0.1957 0.082 Uiso 1 1 calc R . . C24 C 0.0000 0.0022(6) 0.2500 0.127(5) Uani 1 2 d S . . H24A H 0.0000 -0.0770 0.2500 0.152 Uiso 1 2 calc SR . . C25 C -0.0601(4) 0.0274(9) 0.1352(7) 0.169(6) Uani 1 1 d . . . H25A H -0.0728 -0.0503 0.1439 0.203 Uiso 1 1 calc R . . H25B H -0.0981 0.0720 0.1293 0.203 Uiso 1 1 calc R . . C26 C -0.0375(9) 0.0264(14) 0.0772(8) 0.111(6) Uani 0.50 1 d P . . H26A H -0.0675 -0.0042 0.0430 0.167 Uiso 0.50 1 calc PR . . H26B H -0.0007 -0.0200 0.0797 0.167 Uiso 0.50 1 calc PR . . H26C H -0.0270 0.1027 0.0646 0.167 Uiso 0.50 1 calc PR . . N1 N 0.33668(14) 0.2494(3) 0.11840(14) 0.0407(7) Uani 1 1 d . . . N2 N 0.33217(13) 0.2425(2) 0.00716(14) 0.0365(6) Uani 1 1 d . . . N3 N -0.02674(18) 0.0678(4) 0.2003(3) 0.0835(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0197(2) 0.0323(3) 0.0226(2) 0.00066(14) -0.00271(17) -0.00060(14) Na1 0.0360(9) 0.0482(11) 0.0251(8) 0.000 0.0095(7) 0.000 O1 0.0410(13) 0.0737(18) 0.0332(12) -0.0020(12) 0.0015(10) 0.0285(13) O2 0.0265(10) 0.0348(11) 0.0230(10) -0.0004(8) -0.0009(8) 0.0015(9) O3 0.0223(10) 0.0364(11) 0.0284(10) -0.0007(8) -0.0059(8) -0.0015(9) O4 0.0365(12) 0.0625(15) 0.0242(11) -0.0082(11) 0.0029(9) -0.0152(12) O5 0.0264(11) 0.0319(11) 0.0296(11) -0.0022(8) 0.0042(9) -0.0045(8) O6 0.0262(12) 0.0405(14) 0.087(2) -0.0130(14) 0.0109(12) 0.0006(10) O7 0.0542(15) 0.0373(13) 0.0343(12) -0.0011(10) -0.0085(11) -0.0146(12) O8 0.0288(11) 0.0550(15) 0.0404(13) -0.0177(11) -0.0099(10) 0.0044(11) C1 0.0232(13) 0.0270(14) 0.0253(13) 0.0014(11) -0.0048(11) -0.0025(11) C2 0.0239(13) 0.0280(14) 0.0245(13) 0.0016(11) -0.0022(11) 0.0016(11) C3 0.0198(13) 0.0320(15) 0.0257(13) 0.0043(11) -0.0016(11) 0.0001(11) C4 0.0220(13) 0.0294(14) 0.0227(13) 0.0035(11) -0.0034(11) -0.0024(11) C5 0.0266(14) 0.0362(16) 0.0215(13) 0.0009(12) 0.0016(11) -0.0044(12) C6 0.0227(13) 0.0382(16) 0.0283(14) 0.0027(12) 0.0005(11) -0.0056(12) C7 0.0236(13) 0.0317(15) 0.0235(13) 0.0011(11) -0.0010(11) -0.0055(12) C8 0.0207(12) 0.0336(15) 0.0214(12) -0.0006(11) 0.0031(10) -0.0051(11) C9 0.0210(13) 0.0408(17) 0.0229(13) 0.0027(12) 0.0012(11) -0.0033(12) C10 0.0296(14) 0.0362(16) 0.0220(13) 0.0001(12) 0.0005(11) -0.0087(13) C11 0.0410(17) 0.0277(15) 0.0365(16) -0.0006(13) -0.0060(14) -0.0041(13) C12 0.0332(16) 0.0326(16) 0.0383(17) 0.0020(13) -0.0108(13) -0.0007(13) C13 0.0249(14) 0.0347(16) 0.0275(14) -0.0017(12) -0.0021(12) 0.0001(12) C14 0.0284(14) 0.0311(15) 0.0239(13) 0.0046(11) -0.0047(12) -0.0055(12) C15 0.0207(13) 0.0362(16) 0.0286(14) 0.0005(12) -0.0007(11) 0.0009(12) C16 0.0314(16) 0.0461(19) 0.0238(14) -0.0020(13) 0.0041(12) -0.0074(14) C17 0.0446(19) 0.0364(17) 0.0384(17) -0.0009(14) 0.0095(15) 0.0056(15) C18 0.0446(19) 0.0366(17) 0.0374(17) 0.0026(14) 0.0069(15) 0.0054(15) C19 0.0386(17) 0.0367(17) 0.0367(16) -0.0027(14) 0.0036(14) 0.0048(14) C20 0.120(4) 0.055(3) 0.0328(19) -0.0053(17) 0.025(2) 0.017(3) C21 0.051(2) 0.050(2) 0.0302(16) 0.0050(15) 0.0043(15) 0.0090(17) C22 0.059(2) 0.046(2) 0.057(2) 0.0140(18) 0.0118(19) 0.0168(19) C23 0.070(3) 0.053(3) 0.083(3) 0.007(2) 0.010(2) -0.002(2) C24 0.067(5) 0.045(4) 0.254(15) 0.000 -0.086(8) 0.000 C25 0.074(5) 0.164(8) 0.257(13) -0.124(9) -0.080(7) 0.038(5) C26 0.140(14) 0.111(11) 0.086(9) -0.025(8) 0.036(10) -0.049(10) N1 0.0505(17) 0.0391(16) 0.0333(14) -0.0019(12) 0.0093(13) 0.0053(13) N2 0.0374(14) 0.0376(15) 0.0347(14) -0.0004(11) 0.0049(11) 0.0071(12) N3 0.043(2) 0.071(3) 0.133(4) -0.026(3) -0.016(2) 0.0061(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 1.987(2) 5_565 ? Co1 O3 1.995(2) . ? Co1 O2 2.000(2) 5_565 ? Co1 O8 2.065(2) 8_556 ? Co1 O7 2.284(3) 8_556 ? Co1 C16 2.483(3) 8_556 ? Co1 Na1 3.4499(11) . ? Na1 O4 2.314(3) . ? Na1 O4 2.314(3) 2 ? Na1 O2 2.352(2) 5_565 ? Na1 O2 2.352(2) 6_566 ? Na1 O1 2.712(3) 5_565 ? Na1 O1 2.712(3) 6_566 ? Na1 C13 2.804(3) 5_565 ? Na1 C13 2.804(3) 6_566 ? Na1 Co1 3.4499(11) 2 ? O1 C13 1.232(4) . ? O1 Na1 2.712(3) 5_565 ? O2 C13 1.289(4) . ? O2 Co1 2.000(2) 5_565 ? O2 Na1 2.352(2) 5_565 ? O3 C14 1.272(4) . ? O4 C14 1.240(4) . ? O5 C15 1.275(4) . ? O5 Co1 1.987(2) 5_565 ? O6 C15 1.236(4) . ? O7 C16 1.251(4) . ? O7 Co1 2.284(3) 8_455 ? O8 C16 1.265(4) . ? O8 Co1 2.065(2) 8_455 ? C1 C6 1.392(4) . ? C1 C2 1.406(4) . ? C1 C7 1.496(4) . ? C2 C3 1.391(4) . ? C2 C13 1.505(4) . ? C3 C4 1.387(4) . ? C4 C5 1.394(4) . ? C4 C14 1.514(4) . ? C5 C6 1.391(4) . ? C7 C8 1.394(4) . ? C7 C12 1.399(5) . ? C8 C9 1.404(4) . ? C8 C15 1.506(4) . ? C9 C10 1.384(5) . ? C10 C11 1.391(5) . ? C10 C16 1.502(4) . ? C11 C12 1.380(4) . ? C13 Na1 2.804(3) 5_565 ? C16 Co1 2.483(3) 8_455 ? C17 N2 1.323(4) . ? C17 N1 1.329(4) . ? C18 C19 1.335(5) . ? C18 N1 1.375(5) . ? C19 N2 1.371(4) . ? C20 N1 1.478(4) . ? C21 N2 1.478(4) . ? C21 C22 1.492(6) . ? C23 C23 1.295(10) 2 ? C23 N3 1.367(6) . ? C24 N3 1.328(6) 2 ? C24 N3 1.328(6) . ? C25 C26 1.252(17) . ? C25 N3 1.481(9) . ? 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 O3 97.82(9) 5_565 . ? O5 Co1 O2 118.31(8) 5_565 5_565 ? O3 Co1 O2 102.60(8) . 5_565 ? O5 Co1 O8 101.25(9) 5_565 8_556 ? O3 Co1 O8 101.64(9) . 8_556 ? O2 Co1 O8 129.46(10) 5_565 8_556 ? O5 Co1 O7 86.57(10) 5_565 8_556 ? O3 Co1 O7 162.08(9) . 8_556 ? O2 Co1 O7 90.35(8) 5_565 8_556 ? O8 Co1 O7 60.44(9) 8_556 8_556 ? O5 Co1 C16 91.92(10) 5_565 8_556 ? O3 Co1 C16 132.06(11) . 8_556 ? O2 Co1 C16 113.53(10) 5_565 8_556 ? O8 Co1 C16 30.57(11) 8_556 8_556 ? O7 Co1 C16 30.06(11) 8_556 8_556 ? O5 Co1 Na1 159.55(7) 5_565 . ? O3 Co1 Na1 88.01(6) . . ? O2 Co1 Na1 41.28(7) 5_565 . ? O8 Co1 Na1 96.69(8) 8_556 . ? O7 Co1 Na1 93.89(7) 8_556 . ? C16 Co1 Na1 98.71(7) 8_556 . ? O4 Na1 O4 91.66(15) . 2 ? O4 Na1 O2 80.85(8) . 5_565 ? O4 Na1 O2 121.46(8) 2 5_565 ? O4 Na1 O2 121.46(8) . 6_566 ? O4 Na1 O2 80.85(8) 2 6_566 ? O2 Na1 O2 149.82(14) 5_565 6_566 ? O4 Na1 O1 88.23(9) . 5_565 ? O4 Na1 O1 172.53(8) 2 5_565 ? O2 Na1 O1 51.17(8) 5_565 5_565 ? O2 Na1 O1 105.55(9) 6_566 5_565 ? O4 Na1 O1 172.53(8) . 6_566 ? O4 Na1 O1 88.23(9) 2 6_566 ? O2 Na1 O1 105.55(9) 5_565 6_566 ? O2 Na1 O1 51.17(8) 6_566 6_566 ? O1 Na1 O1 92.84(13) 5_565 6_566 ? O4 Na1 C13 77.12(9) . 5_565 ? O4 Na1 C13 147.39(9) 2 5_565 ? O2 Na1 C13 27.20(8) 5_565 5_565 ? O2 Na1 C13 131.14(11) 6_566 5_565 ? O1 Na1 C13 25.74(8) 5_565 5_565 ? O1 Na1 C13 106.73(10) 6_566 5_565 ? O4 Na1 C13 147.39(9) . 6_566 ? O4 Na1 C13 77.12(9) 2 6_566 ? O2 Na1 C13 131.14(11) 5_565 6_566 ? O2 Na1 C13 27.20(8) 6_566 6_566 ? O1 Na1 C13 106.73(10) 5_565 6_566 ? O1 Na1 C13 25.74(8) 6_566 6_566 ? C13 Na1 C13 127.22(15) 5_565 6_566 ? O4 Na1 Co1 59.01(6) . . ? O4 Na1 Co1 93.77(7) 2 . ? O2 Na1 Co1 34.14(5) 5_565 . ? O2 Na1 Co1 174.57(7) 6_566 . ? O1 Na1 Co1 79.78(5) 5_565 . ? O1 Na1 Co1 128.44(6) 6_566 . ? C13 Na1 Co1 54.13(6) 5_565 . ? C13 Na1 Co1 150.75(6) 6_566 . ? O4 Na1 Co1 93.77(7) . 2 ? O4 Na1 Co1 59.01(6) 2 2 ? O2 Na1 Co1 174.57(7) 5_565 2 ? O2 Na1 Co1 34.14(5) 6_566 2 ? O1 Na1 Co1 128.44(6) 5_565 2 ? O1 Na1 Co1 79.78(5) 6_566 2 ? C13 Na1 Co1 150.75(6) 5_565 2 ? C13 Na1 Co1 54.13(6) 6_566 2 ? Co1 Na1 Co1 142.39(6) . 2 ? C13 O1 Na1 81.3(2) . 5_565 ? C13 O2 Co1 122.39(18) . 5_565 ? C13 O2 Na1 96.31(17) . 5_565 ? Co1 O2 Na1 104.58(10) 5_565 5_565 ? C14 O3 Co1 117.71(18) . . ? C14 O4 Na1 144.8(2) . . ? C15 O5 Co1 128.1(2) . 5_565 ? C16 O7 Co1 83.79(18) . 8_455 ? C16 O8 Co1 93.3(2) . 8_455 ? C6 C1 C2 119.4(3) . . ? C6 C1 C7 119.3(3) . . ? C2 C1 C7 121.2(3) . . ? C3 C2 C1 119.3(3) . . ? C3 C2 C13 119.0(3) . . ? C1 C2 C13 121.3(2) . . ? C4 C3 C2 121.3(3) . . ? C3 C4 C5 119.3(2) . . ? C3 C4 C14 121.7(3) . . ? C5 C4 C14 118.9(3) . . ? C6 C5 C4 119.9(3) . . ? C5 C6 C1 120.8(3) . . ? C8 C7 C12 119.4(3) . . ? C8 C7 C1 123.0(3) . . ? C12 C7 C1 117.5(3) . . ? C7 C8 C9 118.9(3) . . ? C7 C8 C15 122.8(3) . . ? C9 C8 C15 118.3(3) . . ? C10 C9 C8 121.2(3) . . ? C9 C10 C11 119.6(3) . . ? C9 C10 C16 121.9(3) . . ? C11 C10 C16 118.4(3) . . ? C12 C11 C10 119.7(3) . . ? C11 C12 C7 121.2(3) . . ? O1 C13 O2 122.5(3) . . ? O1 C13 C2 121.2(3) . . ? O2 C13 C2 116.2(3) . . ? O1 C13 Na1 72.98(19) . 5_565 ? O2 C13 Na1 56.49(14) . 5_565 ? C2 C13 Na1 147.6(2) . 5_565 ? O4 C14 O3 124.9(3) . . ? O4 C14 C4 118.8(3) . . ? O3 C14 C4 116.3(3) . . ? O6 C15 O5 123.9(3) . . ? O6 C15 C8 117.3(3) . . ? O5 C15 C8 118.8(3) . . ? O7 C16 O8 121.7(3) . . ? O7 C16 C10 119.8(3) . . ? O8 C16 C10 118.5(3) . . ? O7 C16 Co1 66.15(16) . 8_455 ? O8 C16 Co1 56.13(16) . 8_455 ? C10 C16 Co1 168.7(2) . 8_455 ? N2 C17 N1 107.9(3) . . ? C19 C18 N1 107.2(3) . . ? C18 C19 N2 107.1(3) . . ? N2 C21 C22 112.2(3) . . ? C23 C23 N3 108.5(3) 2 . ? N3 C24 N3 109.1(6) 2 . ? C26 C25 N3 124.5(12) . . ? C17 N1 C18 108.7(3) . . ? C17 N1 C20 125.6(3) . . ? C18 N1 C20 125.7(3) . . ? C17 N2 C19 109.2(3) . . ? C17 N2 C21 124.6(3) . . ? C19 N2 C21 126.1(3) . . ? C24 N3 C23 106.9(5) . . ? C24 N3 C25 125.9(6) . . ? C23 N3 C25 127.2(6) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.081 _refine_diff_density_min -0.726 _refine_diff_density_rms 0.090 data_complex1a _database_code_depnum_ccdc_archive 'CCDC 843913' #TrackingRef 'complex1-at_298K.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H45 Co2 N6 Na O16' _chemical_formula_weight 1126.77 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' Na Na 0.0362 0.0249 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.5119(5) _cell_length_b 11.8062(3) _cell_length_c 19.4114(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.591(2) _cell_angle_gamma 90.00 _cell_volume 4914.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour purple _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2320 _exptl_absorpt_coefficient_mu 0.763 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8321 _exptl_absorpt_correction_T_max 0.8941 _exptl_absorpt_process_details 'CrysAlis RED' _exptl_special_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CrysAlis CCD, Oxford Diffraction Ltd.' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17459 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4828 _reflns_number_gt 4152 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD' _computing_cell_refinement 'CrysAlis RED' _computing_data_reduction 'CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0367P)^2^+12.9734P] 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 4828 _refine_ls_number_parameters 344 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1113 _refine_ls_wR_factor_gt 0.1063 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.123758(16) 0.49868(3) 0.161689(19) 0.02652(12) Uani 1 1 d . . . Na1 Na 0.5000 1.09731(16) 0.7500 0.0411(4) Uani 1 2 d S . . O1 O 0.49668(12) 0.7407(3) 0.35316(13) 0.0639(8) Uani 1 1 d . . . O2 O 0.41763(9) 0.85175(17) 0.31933(10) 0.0307(4) Uani 1 1 d . . . O3 O 0.56278(9) 0.92620(17) 0.59442(11) 0.0339(5) Uani 1 1 d . . . O4 O 0.48800(11) 0.9579(2) 0.66391(11) 0.0516(7) Uani 1 1 d . . . O5 O 0.30442(9) 0.99524(17) 0.39626(10) 0.0325(5) Uani 1 1 d . . . O6 O 0.20659(11) 0.9513(2) 0.40923(17) 0.0672(8) Uani 1 1 d . . . O7 O 0.19029(16) 0.4749(2) 0.25517(13) 0.0735(10) Uani 1 1 d . . . O8 O 0.15037(11) 0.6380(3) 0.22583(14) 0.0658(8) Uani 1 1 d . . . C1 C 0.37061(13) 0.7922(2) 0.45488(14) 0.0265(6) Uani 1 1 d . . . C2 C 0.43225(12) 0.8077(2) 0.43883(14) 0.0263(6) Uani 1 1 d . . . C3 C 0.47663(13) 0.8457(2) 0.48990(14) 0.0267(6) Uani 1 1 d . . . H3A H 0.5180 0.8532 0.4798 0.032 Uiso 1 1 calc R . . C4 C 0.45997(12) 0.8723(2) 0.55542(14) 0.0259(6) Uani 1 1 d . . . C5 C 0.39903(13) 0.8562(3) 0.57091(15) 0.0313(6) Uani 1 1 d . . . H5A H 0.3875 0.8731 0.6149 0.038 Uiso 1 1 calc R . . C6 C 0.35489(13) 0.8150(3) 0.52113(15) 0.0326(7) Uani 1 1 d . . . H6A H 0.3143 0.8026 0.5325 0.039 Uiso 1 1 calc R . . C7 C 0.32279(13) 0.7432(2) 0.40351(14) 0.0275(6) Uani 1 1 d . . . C8 C 0.27054(12) 0.8040(2) 0.37649(14) 0.0268(6) Uani 1 1 d . . . C9 C 0.22681(13) 0.7500(3) 0.33076(14) 0.0306(6) Uani 1 1 d . . . H9A H 0.1924 0.7903 0.3119 0.037 Uiso 1 1 calc R . . C10 C 0.23364(14) 0.6375(3) 0.31297(15) 0.0331(7) Uani 1 1 d . . . C11 C 0.28480(17) 0.5779(3) 0.34030(17) 0.0444(8) Uani 1 1 d . . . H11A H 0.2896 0.5021 0.3288 0.053 Uiso 1 1 calc R . . C12 C 0.32892(16) 0.6307(3) 0.38470(18) 0.0426(8) Uani 1 1 d . . . H12A H 0.3636 0.5899 0.4024 0.051 Uiso 1 1 calc R . . C13 C 0.45094(14) 0.7965(3) 0.36591(15) 0.0320(7) Uani 1 1 d . . . C14 C 0.50649(13) 0.9227(2) 0.60963(15) 0.0298(6) Uani 1 1 d . . . C15 C 0.25925(13) 0.9256(3) 0.39529(16) 0.0324(7) Uani 1 1 d . . . C16 C 0.18828(16) 0.5792(3) 0.26188(16) 0.0447(9) Uani 1 1 d . . . C17 C 0.32470(16) 0.6923(3) 0.06313(18) 0.0455(8) Uani 1 1 d . . . H17A H 0.3130 0.6164 0.0619 0.055 Uiso 1 1 calc R . . C18 C 0.35199(18) 0.8603(3) 0.10029(19) 0.0496(9) Uani 1 1 d . . . H18A H 0.3622 0.9207 0.1299 0.060 Uiso 1 1 calc R . . C19 C 0.35080(16) 0.8625(3) 0.03155(18) 0.0441(8) Uani 1 1 d . . . H19A H 0.3601 0.9240 0.0043 0.053 Uiso 1 1 calc R . . C20 C 0.3291(3) 0.7146(4) 0.1906(2) 0.0821(16) Uani 1 1 d . . . H20A H 0.3171 0.6362 0.1897 0.123 Uiso 1 1 calc R . . H20B H 0.2977 0.7586 0.2107 0.123 Uiso 1 1 calc R . . H20C H 0.3682 0.7232 0.2176 0.123 Uiso 1 1 calc R . . C21 C 0.32732(19) 0.7183(3) -0.06387(19) 0.0541(10) Uani 1 1 d . . . H21A H 0.3174 0.7828 -0.0937 0.065 Uiso 1 1 calc R . . H21B H 0.2933 0.6644 -0.0704 0.065 Uiso 1 1 calc R . . C22 C 0.3855(2) 0.6648(4) -0.0837(2) 0.0714(13) Uani 1 1 d . . . H22A H 0.3801 0.6413 -0.1312 0.107 Uiso 1 1 calc R . . H22B H 0.3950 0.6000 -0.0549 0.107 Uiso 1 1 calc R . . H22C H 0.4191 0.7183 -0.0780 0.107 Uiso 1 1 calc R . . C23 C 0.4832(3) 0.3247(5) 0.2206(3) 0.0985(19) Uani 1 1 d . . . H23A H 0.4687 0.2609 0.1963 0.118 Uiso 1 1 calc R . . C24 C 0.5000 0.4968(7) 0.2500 0.153(6) Uani 1 2 d S . . H24A H 0.5000 0.5756 0.2500 0.183 Uiso 1 2 calc SR . . C25 C 0.4412(4) 0.4733(9) 0.1337(6) 0.186(5) Uani 1 1 d D . . H25A H 0.4039 0.4275 0.1258 0.223 Uiso 1 1 calc R . . H25B H 0.4273 0.5500 0.1416 0.223 Uiso 1 1 calc R . . C26 C 0.4657(9) 0.4753(18) 0.0789(8) 0.149(7) Uani 0.50 1 d PD . . H26A H 0.4371 0.5069 0.0435 0.223 Uiso 0.50 1 calc PR . . H26B H 0.4765 0.3996 0.0662 0.223 Uiso 0.50 1 calc PR . . H26C H 0.5028 0.5209 0.0839 0.223 Uiso 0.50 1 calc PR . . N1 N 0.33562(14) 0.7540(2) 0.11961(14) 0.0463(7) Uani 1 1 d . . . N2 N 0.33310(13) 0.7563(2) 0.00871(14) 0.0411(6) Uani 1 1 d . . . N3 N 0.47314(19) 0.4337(4) 0.2009(3) 0.1084(18) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0228(2) 0.0299(2) 0.0253(2) 0.00074(16) -0.00746(14) -0.00052(16) Na1 0.0489(11) 0.0510(11) 0.0252(9) 0.000 0.0140(8) 0.000 O1 0.0595(16) 0.091(2) 0.0406(15) -0.0050(14) 0.0004(12) 0.0457(16) O2 0.0323(11) 0.0342(11) 0.0241(10) -0.0005(8) -0.0068(8) 0.0048(9) O3 0.0266(11) 0.0343(11) 0.0382(12) -0.0022(9) -0.0142(9) -0.0022(9) O4 0.0542(15) 0.0738(17) 0.0261(13) -0.0109(11) -0.0003(11) -0.0234(13) O5 0.0314(11) 0.0298(11) 0.0361(11) -0.0040(9) 0.0012(9) -0.0056(9) O6 0.0296(13) 0.0453(15) 0.128(3) -0.0206(16) 0.0166(14) 0.0022(11) O7 0.120(3) 0.0559(18) 0.0407(15) -0.0011(12) -0.0192(15) -0.0533(17) O8 0.0414(14) 0.089(2) 0.0619(18) -0.0402(16) -0.0238(13) 0.0140(14) C1 0.0277(14) 0.0211(14) 0.0288(15) 0.0023(11) -0.0092(11) -0.0017(11) C2 0.0269(14) 0.0228(14) 0.0275(15) 0.0034(11) -0.0077(11) 0.0021(11) C3 0.0214(13) 0.0290(15) 0.0284(15) 0.0039(11) -0.0062(11) 0.0004(11) C4 0.0269(14) 0.0247(14) 0.0246(14) 0.0041(11) -0.0071(11) -0.0027(11) C5 0.0331(16) 0.0379(17) 0.0220(15) 0.0011(12) -0.0018(12) -0.0040(13) C6 0.0249(14) 0.0387(17) 0.0332(17) 0.0024(13) -0.0044(12) -0.0078(12) C7 0.0285(14) 0.0278(15) 0.0248(15) -0.0003(11) -0.0059(11) -0.0062(11) C8 0.0238(14) 0.0303(15) 0.0259(15) -0.0003(12) -0.0014(11) -0.0075(11) C9 0.0217(14) 0.0459(18) 0.0235(15) 0.0012(13) -0.0025(11) -0.0054(12) C10 0.0355(16) 0.0405(18) 0.0229(15) -0.0035(12) -0.0008(12) -0.0160(14) C11 0.060(2) 0.0270(16) 0.044(2) -0.0035(14) -0.0104(16) -0.0099(15) C12 0.0476(19) 0.0277(16) 0.049(2) 0.0001(14) -0.0175(15) -0.0001(14) C13 0.0324(16) 0.0349(16) 0.0274(15) -0.0041(12) -0.0062(12) 0.0031(13) C14 0.0344(16) 0.0284(15) 0.0248(15) 0.0061(12) -0.0095(12) -0.0070(12) C15 0.0255(15) 0.0349(16) 0.0358(17) -0.0024(13) -0.0033(12) -0.0001(13) C16 0.0398(19) 0.067(3) 0.0272(17) -0.0116(16) 0.0052(14) -0.0215(17) C17 0.053(2) 0.0386(19) 0.045(2) 0.0020(16) 0.0077(16) -0.0081(16) C18 0.064(2) 0.0393(19) 0.046(2) -0.0023(16) 0.0059(17) -0.0098(17) C19 0.053(2) 0.0375(18) 0.042(2) 0.0046(15) 0.0056(16) -0.0070(15) C20 0.143(5) 0.069(3) 0.036(2) 0.006(2) 0.025(3) -0.020(3) C21 0.067(3) 0.056(2) 0.039(2) -0.0026(17) 0.0041(17) -0.0112(19) C22 0.082(3) 0.057(3) 0.078(3) -0.020(2) 0.018(2) -0.016(2) C23 0.113(5) 0.061(3) 0.123(6) -0.013(3) 0.020(4) -0.004(3) C24 0.072(5) 0.053(4) 0.314(16) 0.000 -0.096(8) 0.000 C25 0.093(6) 0.166(8) 0.280(14) 0.085(10) -0.098(8) -0.030(6) C26 0.145(16) 0.184(18) 0.116(13) 0.006(12) 0.011(11) 0.046(13) N1 0.0605(19) 0.0424(17) 0.0371(16) 0.0038(13) 0.0100(13) -0.0060(14) N2 0.0478(16) 0.0376(15) 0.0379(16) 0.0014(12) 0.0031(12) -0.0037(12) N3 0.059(3) 0.075(3) 0.186(6) 0.017(3) -0.021(3) -0.007(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O5 1.983(2) 4_545 ? Co1 O3 1.9845(19) 8_465 ? Co1 O2 1.998(2) 4_545 ? Co1 O8 2.114(3) . ? Co1 O7 2.237(3) . ? Co1 C16 2.486(3) . ? Co1 Na1 3.4701(7) 7_566 ? Na1 O4 2.345(3) 2_656 ? Na1 O4 2.345(3) . ? Na1 O2 2.386(2) 5_676 ? Na1 O2 2.386(2) 6_576 ? Na1 O1 2.774(3) 6_576 ? Na1 O1 2.774(3) 5_676 ? Na1 C13 2.851(3) 6_576 ? Na1 C13 2.851(3) 5_676 ? Na1 Co1 3.4701(7) 7_566 ? Na1 Co1 3.4701(7) 8_566 ? O1 C13 1.226(4) . ? O1 Na1 2.774(3) 5_676 ? O2 C13 1.285(3) . ? O2 Co1 1.998(2) 4 ? O2 Na1 2.386(2) 5_676 ? O3 C14 1.270(3) . ? O3 Co1 1.9845(19) 8_566 ? O4 C14 1.228(4) . ? O5 C15 1.272(3) . ? O5 Co1 1.983(2) 4 ? O6 C15 1.224(4) . ? O7 C16 1.239(5) . ? O8 C16 1.243(4) . ? C1 C6 1.382(4) . ? C1 C2 1.398(4) . ? C1 C7 1.491(4) . ? C2 C3 1.394(4) . ? C2 C13 1.508(4) . ? C3 C4 1.385(4) . ? C4 C5 1.381(4) . ? C4 C14 1.515(4) . ? C5 C6 1.387(4) . ? C7 C12 1.387(4) . ? C7 C8 1.399(4) . ? C8 C9 1.395(4) . ? C8 C15 1.506(4) . ? C9 C10 1.383(4) . ? C10 C11 1.376(5) . ? C10 C16 1.502(4) . ? C11 C12 1.379(4) . ? C13 Na1 2.851(3) 5_676 ? C17 N1 1.322(4) . ? C17 N2 1.323(4) . ? C18 C19 1.333(5) . ? C18 N1 1.364(4) . ? C19 N2 1.374(4) . ? C20 N1 1.471(4) . ? C21 N2 1.474(4) . ? C21 C22 1.480(6) . ? C23 C23 1.301(11) 2_655 ? C23 N3 1.354(7) . ? C24 N3 1.307(6) 2_655 ? C24 N3 1.307(6) . ? C25 C26 1.225(13) . ? C25 N3 1.499(10) . ? 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 O3 98.04(8) 4_545 8_465 ? O5 Co1 O2 117.77(8) 4_545 4_545 ? O3 Co1 O2 103.21(8) 8_465 4_545 ? O5 Co1 O8 99.41(10) 4_545 . ? O3 Co1 O8 99.98(10) 8_465 . ? O2 Co1 O8 132.13(11) 4_545 . ? O5 Co1 O7 88.89(11) 4_545 . ? O3 Co1 O7 159.42(10) 8_465 . ? O2 Co1 O7 90.41(8) 4_545 . ? O8 Co1 O7 59.64(11) . . ? O5 Co1 C16 92.29(10) 4_545 . ? O3 Co1 C16 129.96(12) 8_465 . ? O2 Co1 C16 114.64(10) 4_545 . ? O8 Co1 C16 30.00(12) . . ? O7 Co1 C16 29.83(11) . . ? O5 Co1 Na1 159.55(7) 4_545 7_566 ? O3 Co1 Na1 88.75(6) 8_465 7_566 ? O2 Co1 Na1 41.79(7) 4_545 7_566 ? O8 Co1 Na1 98.36(9) . 7_566 ? O7 Co1 Na1 91.41(8) . 7_566 ? C16 Co1 Na1 98.09(7) . 7_566 ? O4 Na1 O4 90.85(14) 2_656 . ? O4 Na1 O2 122.31(8) 2_656 5_676 ? O4 Na1 O2 79.59(8) . 5_676 ? O4 Na1 O2 79.59(8) 2_656 6_576 ? O4 Na1 O2 122.31(8) . 6_576 ? O2 Na1 O2 150.80(13) 5_676 6_576 ? O4 Na1 O1 88.69(8) 2_656 6_576 ? O4 Na1 O1 172.12(8) . 6_576 ? O2 Na1 O1 107.25(9) 5_676 6_576 ? O2 Na1 O1 49.90(7) 6_576 6_576 ? O4 Na1 O1 172.12(8) 2_656 5_676 ? O4 Na1 O1 88.69(8) . 5_676 ? O2 Na1 O1 49.90(7) 5_676 5_676 ? O2 Na1 O1 107.25(9) 6_576 5_676 ? O1 Na1 O1 92.84(12) 6_576 5_676 ? O4 Na1 C13 76.87(8) 2_656 6_576 ? O4 Na1 C13 147.61(9) . 6_576 ? O2 Na1 C13 132.28(10) 5_676 6_576 ? O2 Na1 C13 26.56(7) 6_576 6_576 ? O1 Na1 C13 25.13(7) 6_576 6_576 ? O1 Na1 C13 107.41(10) 5_676 6_576 ? O4 Na1 C13 147.61(9) 2_656 5_676 ? O4 Na1 C13 76.87(8) . 5_676 ? O2 Na1 C13 26.56(7) 5_676 5_676 ? O2 Na1 C13 132.28(10) 6_576 5_676 ? O1 Na1 C13 107.41(10) 6_576 5_676 ? O1 Na1 C13 25.13(7) 5_676 5_676 ? C13 Na1 C13 127.83(14) 6_576 5_676 ? O4 Na1 Co1 57.57(6) 2_656 7_566 ? O4 Na1 Co1 94.46(7) . 7_566 ? O2 Na1 Co1 174.05(7) 5_676 7_566 ? O2 Na1 Co1 33.90(5) 6_576 7_566 ? O1 Na1 Co1 78.66(5) 6_576 7_566 ? O1 Na1 Co1 130.31(6) 5_676 7_566 ? C13 Na1 Co1 53.60(6) 6_576 7_566 ? C13 Na1 Co1 151.72(6) 5_676 7_566 ? O4 Na1 Co1 94.46(7) 2_656 8_566 ? O4 Na1 Co1 57.57(6) . 8_566 ? O2 Na1 Co1 33.90(5) 5_676 8_566 ? O2 Na1 Co1 174.05(7) 6_576 8_566 ? O1 Na1 Co1 130.31(6) 6_576 8_566 ? O1 Na1 Co1 78.66(5) 5_676 8_566 ? C13 Na1 Co1 151.72(6) 6_576 8_566 ? C13 Na1 Co1 53.60(6) 5_676 8_566 ? Co1 Na1 Co1 141.88(6) 7_566 8_566 ? C13 O1 Na1 80.9(2) . 5_676 ? C13 O2 Co1 122.85(18) . 4 ? C13 O2 Na1 97.31(18) . 5_676 ? Co1 O2 Na1 104.31(10) 4 5_676 ? C14 O3 Co1 116.98(19) . 8_566 ? C14 O4 Na1 145.5(2) . . ? C15 O5 Co1 129.35(19) . 4 ? C16 O7 Co1 86.3(2) . . ? C16 O8 Co1 91.8(2) . . ? C6 C1 C2 119.3(2) . . ? C6 C1 C7 119.4(3) . . ? C2 C1 C7 121.2(3) . . ? C3 C2 C1 119.4(3) . . ? C3 C2 C13 118.5(3) . . ? C1 C2 C13 121.8(2) . . ? C4 C3 C2 120.9(3) . . ? C5 C4 C3 119.2(2) . . ? C5 C4 C14 119.3(3) . . ? C3 C4 C14 121.5(3) . . ? C4 C5 C6 120.3(3) . . ? C1 C6 C5 120.8(3) . . ? C12 C7 C8 118.9(3) . . ? C12 C7 C1 118.2(3) . . ? C8 C7 C1 122.8(3) . . ? C9 C8 C7 119.0(3) . . ? C9 C8 C15 118.5(3) . . ? C7 C8 C15 122.6(2) . . ? C10 C9 C8 121.2(3) . . ? C11 C10 C9 119.5(3) . . ? C11 C10 C16 118.6(3) . . ? C9 C10 C16 121.9(3) . . ? C10 C11 C12 120.0(3) . . ? C11 C12 C7 121.5(3) . . ? O1 C13 O2 122.8(3) . . ? O1 C13 C2 121.0(3) . . ? O2 C13 C2 116.1(3) . . ? O1 C13 Na1 73.9(2) . 5_676 ? O2 C13 Na1 56.12(15) . 5_676 ? C2 C13 Na1 147.8(2) . 5_676 ? O4 C14 O3 124.7(3) . . ? O4 C14 C4 119.2(3) . . ? O3 C14 C4 116.1(3) . . ? O6 C15 O5 123.8(3) . . ? O6 C15 C8 117.4(3) . . ? O5 C15 C8 118.8(3) . . ? O7 C16 O8 121.5(3) . . ? O7 C16 C10 119.9(3) . . ? O8 C16 C10 118.5(3) . . ? O7 C16 Co1 63.90(18) . . ? O8 C16 Co1 58.22(17) . . ? C10 C16 Co1 169.9(2) . . ? N1 C17 N2 108.7(3) . . ? C19 C18 N1 107.9(3) . . ? C18 C19 N2 106.8(3) . . ? N2 C21 C22 111.7(3) . . ? C23 C23 N3 108.2(3) 2_655 . ? N3 C24 N3 110.4(7) 2_655 . ? C26 C25 N3 124.3(13) . . ? C17 N1 C18 108.2(3) . . ? C17 N1 C20 125.3(3) . . ? C18 N1 C20 126.5(3) . . ? C17 N2 C19 108.4(3) . . ? C17 N2 C21 125.7(3) . . ? C19 N2 C21 125.9(3) . . ? C24 N3 C23 106.5(6) . . ? C24 N3 C25 126.9(6) . . ? C23 N3 C25 126.4(6) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.651 _refine_diff_density_min -0.530 _refine_diff_density_rms 0.059