# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Feng Luo' _publ_contact_author_address ; Fuzhou 344300 ; _publ_contact_author_email ecit.luofeng@gmail.com _publ_author_name 'Feng Luo' # Attachment '- 1.cif' data_mo_100406a_0m _database_code_depnum_ccdc_archive 'CCDC 779901' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H54 Co3 N6 O12' _chemical_formula_weight 1372.00 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' O O 0.0106 0.0060 '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' 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 27.772(16) _cell_length_b 15.198(9) _cell_length_c 15.174(9) _cell_angle_alpha 90.00 _cell_angle_beta 104.897(13) _cell_angle_gamma 90.00 _cell_volume 6189(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4621 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 27.47 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2820 _exptl_absorpt_coefficient_mu 0.866 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8459 _exptl_absorpt_correction_T_max 0.8811 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19180 _diffrn_reflns_av_R_equivalents 0.0683 _diffrn_reflns_av_sigmaI/netI 0.0797 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 27.84 _reflns_number_total 7067 _reflns_number_gt 4249 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+8.8495P] 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 7067 _refine_ls_number_parameters 420 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1165 _refine_ls_R_factor_gt 0.0682 _refine_ls_wR_factor_ref 0.1963 _refine_ls_wR_factor_gt 0.1695 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _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 C1 C 0.06159(14) 0.2172(3) 0.5732(3) 0.0350(9) Uani 1 1 d . . . C2 C 0.08056(15) 0.2856(3) 0.5203(3) 0.0346(9) Uani 1 1 d . . . C3 C 0.01371(17) 0.0878(3) 0.5830(3) 0.0432(10) Uani 1 1 d . . . H3 H -0.0081 0.0446 0.5528 0.052 Uiso 1 1 calc R . . C4 C 0.01874(15) 0.4998(2) 0.0450(3) 0.0350(9) Uani 1 1 d . . . C5 C 0.09941(15) -0.0748(3) 0.8682(3) 0.0390(9) Uani 1 1 d . . . C6 C 0.22788(15) 0.4185(3) 0.2793(3) 0.0374(9) Uani 1 1 d . . . C7 C 0.12852(16) 0.6787(3) 0.4372(3) 0.0393(9) Uani 1 1 d . . . C8 C 0.10457(15) -0.1453(3) 0.8073(3) 0.0411(10) Uani 1 1 d . . . C9 C 0.07465(16) 0.2175(3) 0.6693(3) 0.0411(10) Uani 1 1 d . . . H9 H 0.0951 0.2617 0.7012 0.049 Uiso 1 1 calc R . . C10 C 0.01380(16) 0.5550(3) 0.1162(3) 0.0445(10) Uani 1 1 d . . . H10 H -0.0134 0.5926 0.1080 0.053 Uiso 1 1 calc R . . C11 C 0.12502(18) 0.3292(3) 0.5550(3) 0.0499(11) Uani 1 1 d . . . H11 H 0.1443 0.3163 0.6134 0.060 Uiso 1 1 calc R . . C12 C 0.14097(17) 0.3924(3) 0.5028(3) 0.0486(11) Uani 1 1 d . . . H12 H 0.1710 0.4208 0.5283 0.058 Uiso 1 1 calc R . . C13 C 0.05439(16) 0.3086(3) 0.4315(3) 0.0442(10) Uani 1 1 d . . . H13 H 0.0244 0.2809 0.4039 0.053 Uiso 1 1 calc R . . C14 C 0.09390(18) 0.4476(3) 0.1479(3) 0.0547(12) Uani 1 1 d . . . H14 H 0.1212 0.4100 0.1580 0.066 Uiso 1 1 calc R . . C15 C 0.17754(17) 0.6809(3) 0.4951(3) 0.0454(10) Uani 1 1 d . . . C16 C 0.04939(16) 0.5534(3) 0.1984(3) 0.0438(10) Uani 1 1 d . . . H16 H 0.0453 0.5912 0.2442 0.053 Uiso 1 1 calc R . . C17 C 0.07353(17) 0.3732(3) 0.3846(3) 0.0458(10) Uani 1 1 d . . . H17 H 0.0552 0.3877 0.3260 0.055 Uiso 1 1 calc R . . C18 C 0.03063(16) 0.1494(3) 0.5314(3) 0.0444(10) Uani 1 1 d . . . H18 H 0.0212 0.1455 0.4681 0.053 Uiso 1 1 calc R . . C19 C 0.24805(16) 0.4986(3) 0.2509(3) 0.0445(10) Uani 1 1 d . . . C20 C 0.05704(16) 0.1520(3) 0.7161(3) 0.0428(10) Uani 1 1 d . . . H20 H 0.0665 0.1531 0.7795 0.051 Uiso 1 1 calc R . . C21 C 0.06000(17) 0.4462(3) 0.0639(3) 0.0538(12) Uani 1 1 d . . . H21 H 0.0651 0.4082 0.0190 0.065 Uiso 1 1 calc R . . C22 C 0.22430(17) 0.5822(3) 0.2497(3) 0.0500(11) Uani 1 1 d . . . H22 H 0.2399 0.6288 0.2284 0.060 Uiso 1 1 calc R . . C23 C 0.14534(17) -0.2042(3) 0.8333(4) 0.0531(12) Uani 1 1 d . . . H23 H 0.1479 -0.2500 0.7942 0.064 Uiso 1 1 calc R . . C24 C 0.1802(2) -0.1963(4) 0.9120(4) 0.0634(14) Uani 1 1 d . . . H24 H 0.2067 -0.2357 0.9272 0.076 Uiso 1 1 calc R . . C25 C 0.13724(17) -0.0690(3) 0.9504(3) 0.0534(12) Uani 1 1 d . . . H25 H 0.1356 -0.0242 0.9913 0.064 Uiso 1 1 calc R . . C26 C 0.25508(17) 0.3408(3) 0.2736(3) 0.0487(11) Uani 1 1 d . . . H26 H 0.2438 0.2879 0.2917 0.058 Uiso 1 1 calc R . . C27 C 0.09721(18) 0.7507(3) 0.4435(3) 0.0495(11) Uani 1 1 d . . . H27 H 0.0645 0.7506 0.4080 0.059 Uiso 1 1 calc R . . C28 C 0.31642(19) 0.4175(4) 0.2156(4) 0.0703(16) Uani 1 1 d . . . H28 H 0.3452 0.4167 0.1950 0.084 Uiso 1 1 calc R . . C29 C 0.1934(2) 0.7545(3) 0.5529(4) 0.0631(14) Uani 1 1 d . . . H29 H 0.2258 0.7559 0.5898 0.076 Uiso 1 1 calc R . . C30 C 0.29181(19) 0.4949(3) 0.2201(4) 0.0649(15) Uani 1 1 d . . . H30 H 0.3044 0.5467 0.2023 0.078 Uiso 1 1 calc R . . C31 C 0.17616(19) -0.1266(4) 0.9719(3) 0.0648(14) Uani 1 1 d . . . H31 H 0.2004 -0.1202 1.0267 0.078 Uiso 1 1 calc R . . C32 C 0.1139(2) 0.8211(3) 0.5008(4) 0.0691(15) Uani 1 1 d . . . H32 H 0.0923 0.8675 0.5025 0.083 Uiso 1 1 calc R . . C33 C 0.29726(18) 0.3400(3) 0.2426(4) 0.0613(13) Uani 1 1 d . . . H33 H 0.3134 0.2869 0.2395 0.074 Uiso 1 1 calc R . . C34 C 0.1620(2) 0.8239(4) 0.5556(4) 0.0794(18) Uani 1 1 d . . . H34 H 0.1729 0.8718 0.5937 0.095 Uiso 1 1 calc R . . C35 C 0.21318(18) 0.6103(3) 0.5020(3) 0.0530(12) Uani 1 1 d . . . H35 H 0.2438 0.6181 0.5441 0.064 Uiso 1 1 calc R . . C36 C 0.07030(18) -0.1591(3) 0.7214(3) 0.0509(11) Uani 1 1 d . . . H36 H 0.0778 -0.2055 0.6872 0.061 Uiso 1 1 calc R . . Co1 Co 0.14810(2) 0.51321(4) 0.34278(4) 0.03703(19) Uani 1 1 d . . . Co2 Co 0.0000 -0.01547(5) 0.7500 0.0347(2) Uani 1 2 d S . . N1 N 0.11597(12) 0.4152(2) 0.4181(2) 0.0377(8) Uani 1 1 d . . . N2 N 0.02702(12) 0.0868(2) 0.6746(2) 0.0375(8) Uani 1 1 d . . . N3 N 0.08925(13) 0.5012(2) 0.2163(2) 0.0370(8) Uani 1 1 d . . . O1 O 0.18739(11) 0.41517(17) 0.3055(2) 0.0448(7) Uani 1 1 d . . . O2 O 0.11089(10) 0.61365(19) 0.3822(2) 0.0450(7) Uani 1 1 d . . . O3 O 0.06313(10) -0.01815(18) 0.85052(19) 0.0424(7) Uani 1 1 d . . . O4 O 0.20756(11) 0.5401(2) 0.4579(2) 0.0507(8) Uani 1 1 d . . . O5 O 0.18611(11) 0.60157(18) 0.2728(2) 0.0478(7) Uani 1 1 d . . . O6 O 0.03180(11) -0.1179(2) 0.6859(2) 0.0521(8) 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 C1 0.043(2) 0.025(2) 0.037(2) -0.0004(17) 0.0105(17) 0.0020(17) C2 0.044(2) 0.026(2) 0.037(2) -0.0030(17) 0.0151(17) 0.0012(17) C3 0.065(3) 0.031(2) 0.036(2) -0.0069(18) 0.018(2) -0.014(2) C4 0.045(2) 0.024(2) 0.038(2) -0.0008(16) 0.0140(17) -0.0035(17) C5 0.045(2) 0.026(2) 0.047(2) 0.0044(18) 0.0126(19) 0.0008(18) C6 0.042(2) 0.028(2) 0.040(2) 0.0030(18) 0.0069(18) -0.0026(17) C7 0.055(2) 0.026(2) 0.036(2) 0.0000(17) 0.0097(19) -0.0068(19) C8 0.048(2) 0.026(2) 0.053(3) 0.0002(19) 0.019(2) -0.0005(18) C9 0.051(2) 0.030(2) 0.041(2) -0.0049(18) 0.0110(19) -0.0101(19) C10 0.048(2) 0.041(3) 0.044(2) -0.008(2) 0.011(2) 0.008(2) C11 0.064(3) 0.039(3) 0.041(2) 0.007(2) 0.003(2) -0.010(2) C12 0.053(3) 0.039(3) 0.049(3) 0.006(2) 0.005(2) -0.014(2) C13 0.046(2) 0.041(3) 0.043(2) 0.003(2) 0.0080(19) -0.008(2) C14 0.063(3) 0.048(3) 0.048(3) -0.008(2) 0.005(2) 0.023(2) C15 0.059(3) 0.026(2) 0.048(2) 0.0034(19) 0.007(2) -0.005(2) C16 0.051(3) 0.040(3) 0.040(2) -0.008(2) 0.012(2) 0.003(2) C17 0.058(3) 0.039(3) 0.040(2) 0.008(2) 0.011(2) -0.001(2) C18 0.063(3) 0.039(2) 0.033(2) -0.0043(19) 0.015(2) -0.012(2) C19 0.044(2) 0.032(2) 0.056(3) 0.004(2) 0.011(2) -0.0039(18) C20 0.056(3) 0.035(2) 0.035(2) -0.0017(18) 0.0076(19) -0.009(2) C21 0.061(3) 0.053(3) 0.045(2) -0.018(2) 0.009(2) 0.017(2) C22 0.057(3) 0.028(2) 0.065(3) 0.010(2) 0.017(2) -0.009(2) C23 0.060(3) 0.030(3) 0.072(3) 0.000(2) 0.022(3) 0.005(2) C24 0.068(3) 0.049(3) 0.073(3) 0.015(3) 0.017(3) 0.021(3) C25 0.063(3) 0.043(3) 0.049(3) -0.003(2) 0.006(2) 0.007(2) C26 0.056(3) 0.027(2) 0.062(3) 0.006(2) 0.012(2) 0.0012(19) C27 0.060(3) 0.030(2) 0.056(3) 0.002(2) 0.012(2) -0.002(2) C28 0.051(3) 0.063(4) 0.105(4) 0.011(3) 0.035(3) 0.009(3) C29 0.074(3) 0.039(3) 0.063(3) -0.005(2) -0.007(3) -0.007(3) C30 0.057(3) 0.051(3) 0.094(4) 0.016(3) 0.032(3) -0.006(2) C31 0.065(3) 0.066(4) 0.054(3) 0.011(3) -0.002(2) 0.016(3) C32 0.092(4) 0.030(3) 0.081(4) -0.009(3) 0.013(3) 0.005(3) C33 0.061(3) 0.046(3) 0.078(4) 0.007(3) 0.019(3) 0.015(2) C34 0.101(5) 0.039(3) 0.084(4) -0.021(3) -0.003(4) -0.002(3) C35 0.054(3) 0.042(3) 0.055(3) 0.004(2) -0.001(2) -0.011(2) C36 0.064(3) 0.030(2) 0.059(3) -0.011(2) 0.018(2) 0.002(2) Co1 0.0450(3) 0.0250(3) 0.0409(3) 0.0015(2) 0.0107(2) -0.0025(2) Co2 0.0435(4) 0.0249(4) 0.0360(4) 0.000 0.0109(3) 0.000 N1 0.0457(19) 0.0270(18) 0.0416(18) -0.0008(15) 0.0132(16) -0.0043(15) N2 0.0436(19) 0.0304(19) 0.0405(18) -0.0005(15) 0.0146(15) -0.0033(15) N3 0.0437(18) 0.0300(19) 0.0384(18) 0.0025(15) 0.0126(15) -0.0016(15) O1 0.0528(17) 0.0212(15) 0.0652(19) 0.0011(14) 0.0239(15) -0.0035(13) O2 0.0464(16) 0.0334(16) 0.0509(17) -0.0064(14) 0.0048(14) -0.0019(13) O3 0.0464(16) 0.0327(16) 0.0448(16) -0.0065(13) 0.0060(13) 0.0059(13) O4 0.0533(18) 0.0345(17) 0.0593(19) 0.0022(16) 0.0052(15) -0.0022(14) O5 0.0568(18) 0.0230(16) 0.0644(19) 0.0084(14) 0.0168(16) -0.0017(13) O6 0.0540(18) 0.048(2) 0.0496(17) -0.0118(16) 0.0048(15) 0.0091(16) _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 C1 C18 1.386(5) . ? C1 C9 1.409(5) . ? C1 C2 1.489(5) . ? C2 C11 1.381(6) . ? C2 C13 1.402(6) . ? C3 N2 1.343(5) . ? C3 C18 1.378(6) . ? C4 C21 1.375(6) . ? C4 C10 1.403(5) . ? C4 C4 1.489(8) 5_565 ? C5 O3 1.300(5) . ? C5 C25 1.412(6) . ? C5 C8 1.446(6) . ? C6 O1 1.286(5) . ? C6 C26 1.417(6) . ? C6 C19 1.451(6) . ? C7 O2 1.305(5) . ? C7 C27 1.416(6) . ? C7 C15 1.418(6) . ? C8 C23 1.417(6) . ? C8 C36 1.418(6) . ? C9 C20 1.384(6) . ? C10 C16 1.378(6) . ? C11 C12 1.388(6) . ? C12 N1 1.339(5) . ? C13 C17 1.395(6) . ? C14 N3 1.352(5) . ? C14 C21 1.377(6) . ? C15 C29 1.421(6) . ? C15 C35 1.445(7) . ? C16 N3 1.332(5) . ? C17 N1 1.322(5) . ? C19 C30 1.410(6) . ? C19 C22 1.429(6) . ? C20 N2 1.343(5) . ? C22 O5 1.235(5) . ? C23 C24 1.336(7) . ? C24 C31 1.419(7) . ? C25 C31 1.364(6) . ? C26 C33 1.370(6) . ? C27 C32 1.381(6) . ? C28 C30 1.371(7) . ? C28 C33 1.397(7) . ? C29 C34 1.376(8) . ? C32 C34 1.381(8) . ? C35 O4 1.248(6) . ? C36 O6 1.237(5) . ? Co1 O1 2.012(3) . ? Co1 O2 2.018(3) . ? Co1 O4 2.113(3) . ? Co1 O5 2.150(3) . ? Co1 N3 2.185(4) . ? Co1 N1 2.202(3) . ? Co2 O3 2.007(3) 2_556 ? Co2 O3 2.007(3) . ? Co2 O6 2.143(3) . ? Co2 O6 2.143(3) 2_556 ? Co2 N2 2.175(3) 2_556 ? Co2 N2 2.175(3) . ? 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 C18 C1 C9 116.1(4) . . ? C18 C1 C2 122.4(3) . . ? C9 C1 C2 121.5(4) . . ? C11 C2 C13 116.0(4) . . ? C11 C2 C1 122.4(4) . . ? C13 C2 C1 121.6(4) . . ? N2 C3 C18 123.5(4) . . ? C21 C4 C10 115.8(4) . . ? C21 C4 C4 122.9(4) . 5_565 ? C10 C4 C4 121.3(4) . 5_565 ? O3 C5 C25 120.1(4) . . ? O3 C5 C8 123.9(4) . . ? C25 C5 C8 115.9(4) . . ? O1 C6 C26 120.5(4) . . ? O1 C6 C19 124.1(4) . . ? C26 C6 C19 115.3(4) . . ? O2 C7 C27 119.5(4) . . ? O2 C7 C15 123.8(4) . . ? C27 C7 C15 116.6(4) . . ? C23 C8 C36 117.5(4) . . ? C23 C8 C5 119.6(4) . . ? C36 C8 C5 122.9(4) . . ? C20 C9 C1 119.9(4) . . ? C16 C10 C4 119.8(4) . . ? C2 C11 C12 120.0(4) . . ? N1 C12 C11 124.3(4) . . ? C17 C13 C2 119.6(4) . . ? N3 C14 C21 122.9(4) . . ? C7 C15 C29 119.8(4) . . ? C7 C15 C35 123.9(4) . . ? C29 C15 C35 116.2(4) . . ? N3 C16 C10 124.1(4) . . ? N1 C17 C13 124.3(4) . . ? C3 C18 C1 120.5(4) . . ? C30 C19 C22 117.7(4) . . ? C30 C19 C6 119.8(4) . . ? C22 C19 C6 122.5(4) . . ? N2 C20 C9 123.3(4) . . ? C4 C21 C14 121.2(4) . . ? O5 C22 C19 129.5(4) . . ? C24 C23 C8 122.4(5) . . ? C23 C24 C31 118.8(5) . . ? C31 C25 C5 122.4(5) . . ? C33 C26 C6 123.0(4) . . ? C32 C27 C7 121.9(5) . . ? C30 C28 C33 118.5(5) . . ? C34 C29 C15 121.5(5) . . ? C28 C30 C19 122.3(4) . . ? C25 C31 C24 120.9(5) . . ? C27 C32 C34 121.3(5) . . ? C26 C33 C28 121.1(4) . . ? C29 C34 C32 118.8(5) . . ? O4 C35 C15 127.4(4) . . ? O6 C36 C8 128.8(4) . . ? O1 Co1 O2 178.04(12) . . ? O1 Co1 O4 90.60(13) . . ? O2 Co1 O4 87.69(12) . . ? O1 Co1 O5 87.31(12) . . ? O2 Co1 O5 91.59(13) . . ? O4 Co1 O5 84.80(13) . . ? O1 Co1 N3 91.64(13) . . ? O2 Co1 N3 89.94(12) . . ? O4 Co1 N3 172.61(12) . . ? O5 Co1 N3 88.27(13) . . ? O1 Co1 N1 88.07(12) . . ? O2 Co1 N1 92.95(13) . . ? O4 Co1 N1 92.07(13) . . ? O5 Co1 N1 174.39(12) . . ? N3 Co1 N1 95.04(13) . . ? O3 Co2 O3 177.67(16) 2_556 . ? O3 Co2 O6 91.24(12) 2_556 . ? O3 Co2 O6 87.07(12) . . ? O3 Co2 O6 87.07(12) 2_556 2_556 ? O3 Co2 O6 91.24(12) . 2_556 ? O6 Co2 O6 86.82(19) . 2_556 ? O3 Co2 N2 93.56(13) 2_556 2_556 ? O3 Co2 N2 88.10(12) . 2_556 ? O6 Co2 N2 175.09(12) . 2_556 ? O6 Co2 N2 92.40(13) 2_556 2_556 ? O3 Co2 N2 88.10(12) 2_556 . ? O3 Co2 N2 93.56(13) . . ? O6 Co2 N2 92.40(13) . . ? O6 Co2 N2 175.09(12) 2_556 . ? N2 Co2 N2 88.78(18) 2_556 . ? C17 N1 C12 115.8(4) . . ? C17 N1 Co1 124.6(3) . . ? C12 N1 Co1 119.6(3) . . ? C20 N2 C3 116.7(3) . . ? C20 N2 Co2 122.5(3) . . ? C3 N2 Co2 120.8(3) . . ? C16 N3 C14 116.1(4) . . ? C16 N3 Co1 121.6(3) . . ? C14 N3 Co1 121.8(3) . . ? C6 O1 Co1 129.6(2) . . ? C7 O2 Co1 128.8(3) . . ? C5 O3 Co2 130.5(3) . . ? C35 O4 Co1 124.9(3) . . ? C22 O5 Co1 123.9(3) . . ? C36 O6 Co2 125.5(3) . . ? 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 C18 C1 C2 C11 -152.6(4) . . . . ? C9 C1 C2 C11 26.9(6) . . . . ? C18 C1 C2 C13 26.6(6) . . . . ? C9 C1 C2 C13 -154.0(4) . . . . ? O3 C5 C8 C23 -179.4(4) . . . . ? C25 C5 C8 C23 1.4(6) . . . . ? O3 C5 C8 C36 0.4(6) . . . . ? C25 C5 C8 C36 -178.8(4) . . . . ? C18 C1 C9 C20 0.6(6) . . . . ? C2 C1 C9 C20 -178.8(4) . . . . ? C21 C4 C10 C16 0.5(6) . . . . ? C4 C4 C10 C16 -179.5(5) 5_565 . . . ? C13 C2 C11 C12 0.8(6) . . . . ? C1 C2 C11 C12 180.0(4) . . . . ? C2 C11 C12 N1 -0.3(7) . . . . ? C11 C2 C13 C17 -1.0(6) . . . . ? C1 C2 C13 C17 179.8(4) . . . . ? O2 C7 C15 C29 -179.9(4) . . . . ? C27 C7 C15 C29 -2.3(6) . . . . ? O2 C7 C15 C35 -2.0(7) . . . . ? C27 C7 C15 C35 175.7(4) . . . . ? C4 C10 C16 N3 -0.7(7) . . . . ? C2 C13 C17 N1 0.7(7) . . . . ? N2 C3 C18 C1 -2.6(7) . . . . ? C9 C1 C18 C3 0.9(6) . . . . ? C2 C1 C18 C3 -179.6(4) . . . . ? O1 C6 C19 C30 -177.7(4) . . . . ? C26 C6 C19 C30 0.1(7) . . . . ? O1 C6 C19 C22 0.2(7) . . . . ? C26 C6 C19 C22 177.9(4) . . . . ? C1 C9 C20 N2 -0.7(7) . . . . ? C10 C4 C21 C14 0.0(7) . . . . ? C4 C4 C21 C14 180.0(5) 5_565 . . . ? N3 C14 C21 C4 -0.4(8) . . . . ? C30 C19 C22 O5 179.9(5) . . . . ? C6 C19 C22 O5 2.0(8) . . . . ? C36 C8 C23 C24 178.9(5) . . . . ? C5 C8 C23 C24 -1.3(7) . . . . ? C8 C23 C24 C31 0.3(8) . . . . ? O3 C5 C25 C31 -179.8(4) . . . . ? C8 C5 C25 C31 -0.6(7) . . . . ? O1 C6 C26 C33 177.2(4) . . . . ? C19 C6 C26 C33 -0.6(7) . . . . ? O2 C7 C27 C32 179.8(4) . . . . ? C15 C7 C27 C32 2.1(6) . . . . ? C7 C15 C29 C34 1.2(8) . . . . ? C35 C15 C29 C34 -176.9(5) . . . . ? C33 C28 C30 C19 -0.1(9) . . . . ? C22 C19 C30 C28 -177.7(5) . . . . ? C6 C19 C30 C28 0.3(8) . . . . ? C5 C25 C31 C24 -0.3(8) . . . . ? C23 C24 C31 C25 0.5(8) . . . . ? C7 C27 C32 C34 -0.7(8) . . . . ? C6 C26 C33 C28 0.8(8) . . . . ? C30 C28 C33 C26 -0.4(9) . . . . ? C15 C29 C34 C32 0.2(9) . . . . ? C27 C32 C34 C29 -0.4(9) . . . . ? C7 C15 C35 O4 2.4(8) . . . . ? C29 C15 C35 O4 -179.6(5) . . . . ? C23 C8 C36 O6 178.1(5) . . . . ? C5 C8 C36 O6 -1.7(7) . . . . ? C13 C17 N1 C12 -0.2(6) . . . . ? C13 C17 N1 Co1 177.3(3) . . . . ? C11 C12 N1 C17 0.0(7) . . . . ? C11 C12 N1 Co1 -177.6(4) . . . . ? O1 Co1 N1 C17 -93.4(3) . . . . ? O2 Co1 N1 C17 88.3(3) . . . . ? O4 Co1 N1 C17 176.1(3) . . . . ? O5 Co1 N1 C17 -127.9(12) . . . . ? N3 Co1 N1 C17 -1.9(3) . . . . ? O1 Co1 N1 C12 84.1(3) . . . . ? O2 Co1 N1 C12 -94.2(3) . . . . ? O4 Co1 N1 C12 -6.5(3) . . . . ? O5 Co1 N1 C12 49.5(14) . . . . ? N3 Co1 N1 C12 175.6(3) . . . . ? C9 C20 N2 C3 -0.8(6) . . . . ? C9 C20 N2 Co2 179.9(3) . . . . ? C18 C3 N2 C20 2.4(6) . . . . ? C18 C3 N2 Co2 -178.2(3) . . . . ? O3 Co2 N2 C20 146.7(3) 2_556 . . . ? O3 Co2 N2 C20 -34.9(3) . . . . ? O6 Co2 N2 C20 -122.1(3) . . . . ? O6 Co2 N2 C20 157.1(13) 2_556 . . . ? N2 Co2 N2 C20 53.1(3) 2_556 . . . ? O3 Co2 N2 C3 -32.6(3) 2_556 . . . ? O3 Co2 N2 C3 145.8(3) . . . . ? O6 Co2 N2 C3 58.6(3) . . . . ? O6 Co2 N2 C3 -22.2(16) 2_556 . . . ? N2 Co2 N2 C3 -126.2(4) 2_556 . . . ? C10 C16 N3 C14 0.3(7) . . . . ? C10 C16 N3 Co1 173.0(3) . . . . ? C21 C14 N3 C16 0.2(7) . . . . ? C21 C14 N3 Co1 -172.5(4) . . . . ? O1 Co1 N3 C16 -179.3(3) . . . . ? O2 Co1 N3 C16 -0.4(3) . . . . ? O4 Co1 N3 C16 -71.7(10) . . . . ? O5 Co1 N3 C16 -92.0(3) . . . . ? N1 Co1 N3 C16 92.5(3) . . . . ? O1 Co1 N3 C14 -7.0(4) . . . . ? O2 Co1 N3 C14 171.9(4) . . . . ? O4 Co1 N3 C14 100.6(10) . . . . ? O5 Co1 N3 C14 80.3(4) . . . . ? N1 Co1 N3 C14 -95.2(4) . . . . ? C26 C6 O1 Co1 167.2(3) . . . . ? C19 C6 O1 Co1 -15.1(6) . . . . ? O2 Co1 O1 C6 -36(4) . . . . ? O4 Co1 O1 C6 -65.6(3) . . . . ? O5 Co1 O1 C6 19.2(3) . . . . ? N3 Co1 O1 C6 107.4(3) . . . . ? N1 Co1 O1 C6 -157.6(4) . . . . ? C27 C7 O2 Co1 169.0(3) . . . . ? C15 C7 O2 Co1 -13.5(6) . . . . ? O1 Co1 O2 C7 -10(4) . . . . ? O4 Co1 O2 C7 19.4(3) . . . . ? O5 Co1 O2 C7 -65.3(3) . . . . ? N3 Co1 O2 C7 -153.6(3) . . . . ? N1 Co1 O2 C7 111.3(3) . . . . ? C25 C5 O3 Co2 -171.5(3) . . . . ? C8 C5 O3 Co2 9.3(6) . . . . ? O3 Co2 O3 C5 31.3(3) 2_556 . . . ? O6 Co2 O3 C5 -12.1(3) . . . . ? O6 Co2 O3 C5 74.7(4) 2_556 . . . ? N2 Co2 O3 C5 167.1(3) 2_556 . . . ? N2 Co2 O3 C5 -104.3(4) . . . . ? C15 C35 O4 Co1 11.4(7) . . . . ? O1 Co1 O4 C35 161.1(4) . . . . ? O2 Co1 O4 C35 -18.0(4) . . . . ? O5 Co1 O4 C35 73.8(4) . . . . ? N3 Co1 O4 C35 53.4(11) . . . . ? N1 Co1 O4 C35 -110.8(4) . . . . ? C19 C22 O5 Co1 9.4(7) . . . . ? O1 Co1 O5 C22 -15.9(4) . . . . ? O2 Co1 O5 C22 162.5(4) . . . . ? O4 Co1 O5 C22 75.0(4) . . . . ? N3 Co1 O5 C22 -107.6(4) . . . . ? N1 Co1 O5 C22 18.7(14) . . . . ? C8 C36 O6 Co2 -5.9(7) . . . . ? O3 Co2 O6 C36 -168.3(4) 2_556 . . . ? O3 Co2 O6 C36 10.1(4) . . . . ? O6 Co2 O6 C36 -81.3(4) 2_556 . . . ? N2 Co2 O6 C36 -0.2(17) 2_556 . . . ? N2 Co2 O6 C36 103.6(4) . . . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 27.84 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 0.819 _refine_diff_density_min -0.831 _refine_diff_density_rms 0.097