# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _publ_contact_author_name 'Jian-Fang Ma' _publ_contact_author_address ; Key Lab for Polyoxometalate Science Department of Chemistry Northeast Normal University Changchun 130024 P.R.China ; _publ_contact_author_email jianfangma@yahoo.com.cn _publ_contact_author_phone +86-431-5098620 _publ_contact_author_fax +86-431-5098620 _publ_author_name 'Jian-Fang Ma' #=========================================================================== data_1 _database_code_depnum_ccdc_archive 'CCDC 823422' #TrackingRef 'CCDC 823422-823423.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H44 Co2 N12 O8' _chemical_formula_sum 'C56 H44 Co2 N12 O8' _chemical_formula_weight 1130.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' 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 22.5402(6) _cell_length_b 16.4113(3) _cell_length_c 15.8608(5) _cell_angle_alpha 90.00 _cell_angle_beta 117.669(4) _cell_angle_gamma 90.00 _cell_volume 5196.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4571 _cell_measurement_theta_min 3.95 _cell_measurement_theta_max 67.04 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2328 _exptl_absorpt_coefficient_mu 5.571 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.31 _exptl_absorpt_correction_T_max 0.83 _exptl_absorpt_process_details 'CrysAlis (Oxford Diffraction, 2006)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10271 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0642 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.95 _diffrn_reflns_theta_max 67.04 _reflns_number_total 4571 _reflns_number_gt 3137 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)' _computing_cell_refinement CrysAlis _computing_data_reduction CrysAlis _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _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. For C2--C13 atoms, some anisotropic displacement ellipsoids were rather elongated which led us to use the ISOR restraints. ; _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^)+(0.1044P)^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 4571 _refine_ls_number_parameters 392 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.0838 _refine_ls_R_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.1613 _refine_ls_wR_factor_gt 0.1527 _refine_ls_goodness_of_fit_ref 0.935 _refine_ls_restrained_S_all 0.934 _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 0.53877(3) 0.19695(3) 0.39600(4) 0.02826(19) Uani 1 1 d . . . O1 O 0.49043(15) 0.29412(17) 0.3129(2) 0.0440(7) Uani 1 1 d . . . O2 O 0.46071(15) 1.09420(17) 0.1741(2) 0.0493(8) Uani 1 1 d . . . O3 O 0.56857(17) 0.2707(2) 0.5274(2) 0.0553(8) Uani 1 1 d . . . O4 O 0.59299(15) 0.1407(2) 0.5374(2) 0.0546(8) Uani 1 1 d . . . N1 N 0.5140(6) 0.6741(5) 0.2987(8) 0.057(3) Uani 0.50 1 d P A -1 N2 N 0.4941(8) 0.7132(5) 0.2243(8) 0.051(4) Uani 0.50 1 d P A -1 N3 N 0.7393(2) 0.2174(3) 0.9823(3) 0.0763(15) Uani 1 1 d . . . N4 N 0.62963(16) 0.2369(2) 0.3962(2) 0.0375(7) Uani 1 1 d . . . N5 N 0.70651(17) 0.3220(2) 0.4021(3) 0.0420(8) Uani 1 1 d . . . N6 N 0.86742(17) 0.5985(2) 0.4105(3) 0.0411(8) Uani 1 1 d . . . N7 N 0.94759(16) 0.6625(2) 0.3963(2) 0.0380(8) Uani 1 1 d . . . C1 C 0.5000 0.3290(3) 0.2500 0.0333(12) Uani 1 2 d S . . C2 C 0.5062(7) 0.4194(2) 0.2641(6) 0.032(2) Uani 0.50 1 d PGU A -1 C3 C 0.4988(6) 0.4679(4) 0.1879(5) 0.053(3) Uani 0.50 1 d PGU A -1 H3 H 0.4929 0.4438 0.1314 0.063 Uiso 0.50 1 calc PR A -1 C4 C 0.5004(4) 0.5523(4) 0.1962(4) 0.057(3) Uani 0.50 1 d PGU A -1 H4 H 0.4954 0.5847 0.1453 0.068 Uiso 0.50 1 calc PR A -1 C5 C 0.5093(5) 0.5882(2) 0.2807(5) 0.046(3) Uani 0.50 1 d PGU A -1 C6 C 0.5167(4) 0.5398(4) 0.3568(4) 0.057(3) Uani 0.50 1 d PGU A -1 H6 H 0.5227 0.5638 0.4133 0.069 Uiso 0.50 1 calc PR A -1 C7 C 0.5152(6) 0.4554(3) 0.3486(5) 0.050(3) Uani 0.50 1 d PGU A -1 H7 H 0.5201 0.4230 0.3995 0.061 Uiso 0.50 1 calc PR A -1 C8 C 0.4953(9) 0.7991(2) 0.2341(9) 0.029(3) Uani 0.50 1 d PGU A -1 C9 C 0.4677(7) 0.8457(6) 0.1515(7) 0.040(3) Uani 0.50 1 d PGU A -1 H9 H 0.4495 0.8204 0.0923 0.048 Uiso 0.50 1 calc PR A -1 C10 C 0.4674(10) 0.9302(6) 0.1574(10) 0.033(3) Uani 0.50 1 d PGU A -1 H10 H 0.4490 0.9614 0.1022 0.040 Uiso 0.50 1 calc PR A -1 C11 C 0.4946(14) 0.96807(18) 0.2459(13) 0.028(3) Uani 0.50 1 d PGU A -1 C12 C 0.5221(10) 0.9214(6) 0.3285(10) 0.038(3) Uani 0.50 1 d PGU A -1 H12 H 0.5403 0.9467 0.3877 0.045 Uiso 0.50 1 calc PR A -1 C13 C 0.5225(7) 0.8369(6) 0.3226(7) 0.040(3) Uani 0.50 1 d PGU A -1 H13 H 0.5409 0.8057 0.3779 0.048 Uiso 0.50 1 calc PR A -1 C14 C 0.5000 1.0590(3) 0.2500 0.0314(11) Uani 1 2 d S . . C15 C 0.5946(2) 0.2075(3) 0.5764(3) 0.0463(11) Uani 1 1 d . . . C16 C 0.6296(2) 0.2131(3) 0.6833(3) 0.0489(11) Uani 1 1 d . . . C17 C 0.6543(3) 0.1430(4) 0.7375(3) 0.0622(14) Uani 1 1 d . . . H17 H 0.6473 0.0928 0.7073 0.075 Uiso 1 1 calc R . . C18 C 0.6887(3) 0.1467(4) 0.8351(4) 0.0667(15) Uani 1 1 d . . . H18 H 0.7044 0.0993 0.8709 0.080 Uiso 1 1 calc R . . C19 C 0.6998(2) 0.2215(4) 0.8796(3) 0.0637(15) Uani 1 1 d . . . C20 C 0.6740(3) 0.2926(4) 0.8270(4) 0.0688(16) Uani 1 1 d . . . H20 H 0.6800 0.3425 0.8577 0.083 Uiso 1 1 calc R . . C21 C 0.6391(2) 0.2882(4) 0.7278(3) 0.0592(13) Uani 1 1 d . . . H21 H 0.6224 0.3353 0.6918 0.071 Uiso 1 1 calc R . . C22 C 0.6548(2) 0.3098(2) 0.4215(3) 0.0395(9) Uani 1 1 d . . . H22 H 0.6391 0.3485 0.4492 0.047 Uiso 1 1 calc R . . C23 C 0.6658(2) 0.1999(3) 0.3584(3) 0.0433(10) Uani 1 1 d . . . H23 H 0.6589 0.1473 0.3340 0.052 Uiso 1 1 calc R . . C24 C 0.7136(2) 0.2518(3) 0.3617(3) 0.0495(11) Uani 1 1 d . . . H24 H 0.7451 0.2415 0.3406 0.059 Uiso 1 1 calc R . . C25 C 0.7449(2) 0.3970(3) 0.4164(3) 0.0504(11) Uani 1 1 d . . . H25A H 0.7921 0.3835 0.4452 0.061 Uiso 1 1 calc R . . H25B H 0.7379 0.4315 0.4607 0.061 Uiso 1 1 calc R . . C26 C 0.7265(2) 0.4443(3) 0.3261(3) 0.0428(10) Uani 1 1 d . . . C27 C 0.6705(2) 0.4243(3) 0.2419(4) 0.0572(13) Uani 1 1 d . . . H27 H 0.6428 0.3821 0.2413 0.069 Uiso 1 1 calc R . . C28 C 0.6552(3) 0.4663(4) 0.1592(4) 0.0710(16) Uani 1 1 d . . . H28 H 0.6175 0.4522 0.1032 0.085 Uiso 1 1 calc R . . C29 C 0.6951(3) 0.5283(4) 0.1593(4) 0.0713(16) Uani 1 1 d . . . H29 H 0.6850 0.5559 0.1031 0.086 Uiso 1 1 calc R . . C30 C 0.7508(3) 0.5505(3) 0.2431(3) 0.0558(12) Uani 1 1 d . . . H30 H 0.7776 0.5934 0.2426 0.067 Uiso 1 1 calc R . . C31 C 0.7670(2) 0.5096(3) 0.3270(3) 0.0421(10) Uani 1 1 d . . . C32 C 0.8275(2) 0.5325(3) 0.4193(3) 0.0496(11) Uani 1 1 d . . . H32A H 0.8124 0.5483 0.4651 0.060 Uiso 1 1 calc R . . H32B H 0.8558 0.4849 0.4442 0.060 Uiso 1 1 calc R . . C33 C 0.9252(2) 0.5915(3) 0.4039(3) 0.0413(10) Uani 1 1 d . . . H33 H 0.9459 0.5423 0.4046 0.050 Uiso 1 1 calc R . . C34 C 0.9039(2) 0.7183(3) 0.3988(3) 0.0456(11) Uani 1 1 d . . . H34 H 0.9078 0.7745 0.3953 0.055 Uiso 1 1 calc R . . C35 C 0.8540(2) 0.6796(3) 0.4069(4) 0.0509(12) Uani 1 1 d . . . H35 H 0.8176 0.7037 0.4096 0.061 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 Co1 0.0279(3) 0.0278(3) 0.0312(3) -0.0019(3) 0.0156(2) -0.0055(3) O1 0.0455(17) 0.0435(16) 0.0521(19) 0.0043(13) 0.0302(15) -0.0012(13) O2 0.0499(18) 0.0402(16) 0.059(2) 0.0135(14) 0.0258(16) 0.0095(14) O3 0.0558(19) 0.068(2) 0.0410(18) -0.0018(16) 0.0213(15) -0.0053(18) O4 0.0474(18) 0.076(2) 0.0393(18) -0.0063(16) 0.0191(15) 0.0021(16) N1 0.068(6) 0.032(4) 0.076(6) 0.002(5) 0.039(6) 0.005(5) N2 0.068(7) 0.030(4) 0.081(12) -0.007(4) 0.056(11) -0.009(6) N3 0.064(3) 0.117(5) 0.058(3) -0.016(3) 0.037(3) -0.026(3) N4 0.0359(17) 0.0415(18) 0.0391(19) -0.0024(15) 0.0209(15) -0.0079(16) N5 0.0348(18) 0.046(2) 0.049(2) -0.0003(16) 0.0230(17) -0.0121(16) N6 0.0348(18) 0.0405(19) 0.053(2) -0.0003(16) 0.0244(17) -0.0085(15) N7 0.0326(17) 0.0419(18) 0.044(2) 0.0024(15) 0.0211(15) -0.0083(16) C1 0.028(3) 0.029(3) 0.045(3) 0.000 0.018(3) 0.000 C2 0.030(5) 0.028(3) 0.033(6) -0.003(4) 0.011(5) -0.001(4) C3 0.068(7) 0.038(5) 0.054(6) -0.010(5) 0.030(6) -0.010(5) C4 0.082(7) 0.040(5) 0.062(7) 0.014(5) 0.045(6) 0.000(5) C5 0.061(6) 0.026(4) 0.060(7) -0.004(3) 0.037(6) -0.003(4) C6 0.076(6) 0.038(5) 0.052(6) -0.014(4) 0.024(5) -0.001(4) C7 0.057(6) 0.028(4) 0.055(6) -0.005(4) 0.016(5) 0.001(4) C8 0.034(5) 0.024(3) 0.029(9) 0.003(3) 0.014(7) 0.005(4) C9 0.050(6) 0.032(5) 0.034(6) -0.003(4) 0.016(5) 0.003(4) C10 0.029(5) 0.031(5) 0.029(5) 0.000(4) 0.006(4) 0.009(4) C11 0.023(7) 0.026(3) 0.032(4) 0.019(6) 0.011(4) 0.008(5) C12 0.045(8) 0.028(5) 0.033(6) -0.005(4) 0.012(5) -0.011(5) C13 0.045(6) 0.031(5) 0.030(6) 0.011(5) 0.006(5) 0.000(5) C14 0.033(3) 0.029(3) 0.033(3) 0.000 0.017(2) 0.000 C15 0.035(2) 0.074(3) 0.035(2) -0.004(2) 0.020(2) -0.002(2) C16 0.034(2) 0.081(3) 0.035(2) -0.006(2) 0.0184(19) -0.003(2) C17 0.054(3) 0.092(4) 0.039(3) -0.002(3) 0.020(2) 0.005(3) C18 0.060(3) 0.103(4) 0.036(3) 0.004(3) 0.021(2) 0.010(3) C19 0.037(2) 0.122(5) 0.032(3) -0.002(3) 0.016(2) -0.016(3) C20 0.058(3) 0.099(4) 0.052(3) -0.025(3) 0.028(3) -0.029(3) C21 0.048(3) 0.086(4) 0.041(3) -0.009(3) 0.019(2) -0.017(3) C22 0.036(2) 0.040(2) 0.046(2) -0.0065(18) 0.0225(19) -0.0130(18) C23 0.041(2) 0.044(2) 0.052(3) -0.002(2) 0.027(2) 0.002(2) C24 0.047(3) 0.054(3) 0.066(3) -0.003(2) 0.042(2) -0.002(2) C25 0.041(2) 0.058(3) 0.053(3) 0.002(2) 0.023(2) -0.020(2) C26 0.034(2) 0.049(2) 0.048(3) 0.0029(19) 0.021(2) -0.0090(19) C27 0.044(3) 0.063(3) 0.055(3) 0.005(2) 0.015(2) -0.016(2) C28 0.060(3) 0.082(4) 0.049(3) 0.006(3) 0.006(3) -0.017(3) C29 0.080(4) 0.075(4) 0.047(3) 0.013(3) 0.019(3) -0.007(3) C30 0.060(3) 0.054(3) 0.056(3) 0.010(2) 0.029(3) -0.011(2) C31 0.039(2) 0.043(2) 0.050(3) 0.0017(19) 0.025(2) -0.0076(19) C32 0.045(2) 0.053(3) 0.052(3) 0.004(2) 0.024(2) -0.019(2) C33 0.033(2) 0.040(2) 0.053(3) 0.0016(19) 0.022(2) -0.0005(18) C34 0.044(2) 0.036(2) 0.062(3) -0.0008(19) 0.028(2) -0.0025(19) C35 0.046(3) 0.045(2) 0.074(3) -0.004(2) 0.039(3) -0.002(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 O2 2.023(3) 6_646 ? Co1 O1 2.033(3) . ? Co1 N7 2.134(3) 3_445 ? Co1 N4 2.149(3) . ? Co1 O4 2.197(3) . ? Co1 O3 2.227(3) . ? O1 C1 1.253(4) . ? O2 C14 1.256(4) . ? O2 Co1 2.023(3) 6_666 ? O3 C15 1.264(6) . ? O4 C15 1.250(5) . ? N1 N2 1.231(12) . ? N1 C5 1.432(9) . ? N2 C8 1.417(8) . ? N3 N3 1.202(9) 7_657 ? N3 C19 1.451(7) . ? N4 C22 1.305(5) . ? N4 C23 1.360(5) . ? N5 C22 1.351(5) . ? N5 C24 1.365(6) . ? N5 C25 1.460(5) . ? N6 C33 1.359(5) . ? N6 C35 1.361(5) . ? N6 C32 1.455(5) . ? N7 C33 1.298(5) . ? N7 C34 1.358(6) . ? N7 Co1 2.134(3) 3 ? C1 O1 1.253(4) 6_656 ? C1 C2 1.498(6) . ? C1 C2 1.498(6) 6_656 ? C2 C3 1.3900 . ? C2 C7 1.3900 . ? C3 C4 1.3900 . ? C3 H3 0.9300 . ? C4 C5 1.3900 . ? C4 H4 0.9300 . ? C5 C6 1.3900 . ? C6 C7 1.3900 . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C9 H9 0.9300 . ? C10 C11 1.3900 . ? C10 H10 0.9300 . ? C11 C12 1.3900 . ? C11 C14 1.496(6) . ? C12 C13 1.3900 . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 O2 1.256(4) 6_656 ? C14 C11 1.496(6) 6_656 ? C15 C16 1.504(6) . ? C16 C21 1.386(7) . ? C16 C17 1.389(7) . ? C17 C18 1.374(7) . ? C17 H17 0.9300 . ? C18 C19 1.379(8) . ? C18 H18 0.9300 . ? C19 C20 1.394(8) . ? C20 C21 1.397(7) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.354(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.508(6) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.385(6) . ? C26 C31 1.403(6) . ? C27 C28 1.376(7) . ? C27 H27 0.9300 . ? C28 C29 1.356(8) . ? C28 H28 0.9300 . ? C29 C30 1.388(7) . ? C29 H29 0.9300 . ? C30 C31 1.381(6) . ? C30 H30 0.9300 . ? C31 C32 1.513(6) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33 0.9300 . ? C34 C35 1.349(6) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? 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 O2 Co1 O1 115.84(13) 6_646 . ? O2 Co1 N7 91.83(13) 6_646 3_445 ? O1 Co1 N7 88.99(12) . 3_445 ? O2 Co1 N4 90.36(12) 6_646 . ? O1 Co1 N4 89.15(12) . . ? N7 Co1 N4 177.59(13) 3_445 . ? O2 Co1 O4 93.92(13) 6_646 . ? O1 Co1 O4 150.17(13) . . ? N7 Co1 O4 88.07(12) 3_445 . ? N4 Co1 O4 92.78(12) . . ? O2 Co1 O3 153.01(13) 6_646 . ? O1 Co1 O3 91.06(13) . . ? N7 Co1 O3 90.79(13) 3_445 . ? N4 Co1 O3 87.70(12) . . ? O4 Co1 O3 59.32(13) . . ? C1 O1 Co1 129.5(2) . . ? C14 O2 Co1 136.8(3) . 6_666 ? C15 O3 Co1 89.0(3) . . ? C15 O4 Co1 90.7(3) . . ? N2 N1 C5 111.2(9) . . ? N1 N2 C8 115.7(9) . . ? N3 N3 C19 112.8(7) 7_657 . ? C22 N4 C23 106.3(3) . . ? C22 N4 Co1 123.9(3) . . ? C23 N4 Co1 129.1(3) . . ? C22 N5 C24 106.5(3) . . ? C22 N5 C25 126.9(4) . . ? C24 N5 C25 126.5(4) . . ? C33 N6 C35 106.3(3) . . ? C33 N6 C32 127.0(4) . . ? C35 N6 C32 126.6(4) . . ? C33 N7 C34 106.5(3) . . ? C33 N7 Co1 130.9(3) . 3 ? C34 N7 Co1 122.2(3) . 3 ? O1 C1 O1 125.6(5) 6_656 . ? O1 C1 C2 122.2(5) 6_656 . ? O1 C1 C2 111.9(5) . . ? O1 C1 C2 111.9(5) 6_656 6_656 ? O1 C1 C2 122.2(5) . 6_656 ? C2 C1 C2 15.5(7) . 6_656 ? C3 C2 C7 120.0 . . ? C3 C2 C1 118.2(6) . . ? C7 C2 C1 121.7(6) . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 N1 125.0(6) . . ? C6 C5 N1 114.9(6) . . ? C7 C6 C5 120.0 . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C2 120.0 . . ? C6 C7 H7 120.0 . . ? C2 C7 H7 120.0 . . ? C9 C8 C13 120.0 . . ? C9 C8 N2 117.8(10) . . ? C13 C8 N2 122.2(10) . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 C14 118.6(11) . . ? C12 C11 C14 121.1(11) . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C8 120.0 . . ? C12 C13 H13 120.0 . . ? C8 C13 H13 120.0 . . ? O2 C14 O2 125.2(5) . 6_656 ? O2 C14 C11 120.5(8) . 6_656 ? O2 C14 C11 114.2(8) 6_656 6_656 ? O2 C14 C11 114.2(8) . . ? O2 C14 C11 120.5(8) 6_656 . ? C11 C14 C11 8(2) 6_656 . ? O4 C15 O3 121.0(4) . . ? O4 C15 C16 119.4(4) . . ? O3 C15 C16 119.5(4) . . ? C21 C16 C17 119.9(4) . . ? C21 C16 C15 120.3(5) . . ? C17 C16 C15 119.8(5) . . ? C18 C17 C16 121.0(6) . . ? C18 C17 H17 119.5 . . ? C16 C17 H17 119.5 . . ? C17 C18 C19 119.3(6) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? C18 C19 C20 120.9(5) . . ? C18 C19 N3 113.7(6) . . ? C20 C19 N3 125.4(6) . . ? C19 C20 C21 119.4(5) . . ? C19 C20 H20 120.3 . . ? C21 C20 H20 120.3 . . ? C16 C21 C20 119.5(5) . . ? C16 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? N4 C22 N5 111.3(4) . . ? N4 C22 H22 124.3 . . ? N5 C22 H22 124.3 . . ? C24 C23 N4 109.4(4) . . ? C24 C23 H23 125.3 . . ? N4 C23 H23 125.3 . . ? C23 C24 N5 106.5(4) . . ? C23 C24 H24 126.8 . . ? N5 C24 H24 126.8 . . ? N5 C25 C26 113.9(4) . . ? N5 C25 H25A 108.8 . . ? C26 C25 H25A 108.8 . . ? N5 C25 H25B 108.8 . . ? C26 C25 H25B 108.8 . . ? H25A C25 H25B 107.7 . . ? C27 C26 C31 119.2(4) . . ? C27 C26 C25 121.3(4) . . ? C31 C26 C25 119.5(4) . . ? C28 C27 C26 120.8(5) . . ? C28 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C29 C28 C27 120.1(5) . . ? C29 C28 H28 119.9 . . ? C27 C28 H28 119.9 . . ? C28 C29 C30 120.2(5) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C31 C30 C29 120.8(4) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C30 C31 C26 118.8(4) . . ? C30 C31 C32 121.8(4) . . ? C26 C31 C32 119.3(4) . . ? N6 C32 C31 114.4(4) . . ? N6 C32 H32A 108.7 . . ? C31 C32 H32A 108.7 . . ? N6 C32 H32B 108.7 . . ? C31 C32 H32B 108.7 . . ? H32A C32 H32B 107.6 . . ? N7 C33 N6 111.0(4) . . ? N7 C33 H33 124.5 . . ? N6 C33 H33 124.5 . . ? C35 C34 N7 109.5(4) . . ? C35 C34 H34 125.3 . . ? N7 C34 H34 125.3 . . ? C34 C35 N6 106.6(4) . . ? C34 C35 H35 126.7 . . ? N6 C35 H35 126.7 . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 67.04 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.832 _refine_diff_density_min -0.392 _refine_diff_density_rms 0.098 #################################################### data_2 _database_code_depnum_ccdc_archive 'CCDC 823423' #TrackingRef 'CCDC 823422-823423.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H44 Co2 N12 O8' _chemical_formula_sum 'C56 H44 Co2 N12 O8' _chemical_formula_weight 1130.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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 12.897(5) _cell_length_b 13.785(5) _cell_length_c 29.519(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 95.998(5) _cell_angle_gamma 90.000(5) _cell_volume 5219(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9185 _cell_measurement_theta_min 3.54 _cell_measurement_theta_max 67.16 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2328 _exptl_absorpt_coefficient_mu 5.546 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.55 _exptl_absorpt_correction_T_max 0.78 _exptl_absorpt_process_details 'CrysAlis (Oxford Diffraction, 2006)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20852 _diffrn_reflns_av_R_equivalents 0.0854 _diffrn_reflns_av_sigmaI/netI 0.1309 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 67.16 _reflns_number_total 9185 _reflns_number_gt 4160 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)' _computing_cell_refinement CrysAlis _computing_data_reduction CrysAlis _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _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^)+(0.0858P)^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 9185 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1362 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.1746 _refine_ls_wR_factor_gt 0.1519 _refine_ls_goodness_of_fit_ref 0.827 _refine_ls_restrained_S_all 0.827 _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 0.0503(4) 0.1287(4) 0.21308(17) 0.0431(13) Uani 1 1 d . . . C2 C -0.0333(4) 0.0770(4) 0.18499(17) 0.0442(13) Uani 1 1 d . . . C3 C -0.1277(4) 0.1222(4) 0.17172(19) 0.0541(15) Uani 1 1 d . . . H3 H -0.1373 0.1857 0.1811 0.065 Uiso 1 1 calc R . . C4 C -0.2071(4) 0.0775(5) 0.1455(2) 0.0621(17) Uani 1 1 d . . . H4 H -0.2687 0.1105 0.1365 0.075 Uiso 1 1 calc R . . C5 C -0.1943(4) -0.0189(5) 0.1326(2) 0.0569(16) Uani 1 1 d . . . C6 C -0.1009(5) -0.0637(5) 0.1448(2) 0.0724(19) Uani 1 1 d . . . H6 H -0.0917 -0.1275 0.1358 0.087 Uiso 1 1 calc R . . C7 C -0.0208(4) -0.0168(5) 0.1698(2) 0.0607(17) Uani 1 1 d . . . H7 H 0.0427 -0.0483 0.1767 0.073 Uiso 1 1 calc R . . C8 C -0.4373(4) -0.0868(5) 0.07389(19) 0.0553(16) Uani 1 1 d . . . C9 C -0.4467(4) -0.1874(5) 0.0769(2) 0.0691(19) Uani 1 1 d . . . H9 H -0.3928 -0.2247 0.0912 0.083 Uiso 1 1 calc R . . C10 C -0.5187(5) -0.0334(5) 0.0536(2) 0.0646(17) Uani 1 1 d . . . H10 H -0.5130 0.0338 0.0526 0.078 Uiso 1 1 calc R . . C11 C -0.6077(4) -0.0767(5) 0.03494(19) 0.0577(16) Uani 1 1 d . . . H11 H -0.6615 -0.0394 0.0206 0.069 Uiso 1 1 calc R . . C12 C -0.6180(4) -0.1764(4) 0.03734(17) 0.0458(14) Uani 1 1 d . . . C13 C -0.5390(4) -0.2305(5) 0.0580(2) 0.0627(17) Uani 1 1 d . . . H13 H -0.5465 -0.2975 0.0596 0.075 Uiso 1 1 calc R . . C14 C -0.7194(4) -0.2237(5) 0.01665(18) 0.0468(14) Uani 1 1 d . . . C15 C 0.4468(5) 0.8508(5) 0.4996(2) 0.0635(18) Uani 1 1 d . . . C16 C 0.3529(4) 0.8833(5) 0.52354(19) 0.0530(15) Uani 1 1 d . . . C17 C 0.2810(5) 0.9458(5) 0.5019(2) 0.0699(19) Uani 1 1 d . . . H17 H 0.2920 0.9712 0.4736 0.084 Uiso 1 1 calc R . . C18 C 0.1934(5) 0.9711(5) 0.5217(2) 0.0690(19) Uani 1 1 d . . . H18 H 0.1448 1.0130 0.5067 0.083 Uiso 1 1 calc R . . C19 C 0.1774(4) 0.9347(4) 0.56339(19) 0.0545(16) Uani 1 1 d . . . C20 C 0.2496(4) 0.8734(5) 0.58679(19) 0.0572(16) Uani 1 1 d . . . H20 H 0.2407 0.8510 0.6158 0.069 Uiso 1 1 calc R . . C21 C 0.3360(4) 0.8469(5) 0.5651(2) 0.0606(17) Uani 1 1 d . . . H21 H 0.3836 0.8031 0.5793 0.073 Uiso 1 1 calc R . . C22 C -0.0151(4) 0.9916(4) 0.6379(2) 0.0533(15) Uani 1 1 d . . . C23 C -0.1061(4) 1.0110(5) 0.6110(2) 0.0612(17) Uani 1 1 d . . . H23 H -0.1137 0.9933 0.5805 0.073 Uiso 1 1 calc R . . C24 C -0.1875(4) 1.0579(5) 0.63025(19) 0.0596(17) Uani 1 1 d . . . H24 H -0.2501 1.0699 0.6126 0.072 Uiso 1 1 calc R . . C25 C -0.1749(4) 1.0861(4) 0.67489(18) 0.0447(13) Uani 1 1 d . . . C26 C -0.0832(4) 1.0642(4) 0.70090(18) 0.0548(15) Uani 1 1 d . . . H26 H -0.0744 1.0830 0.7313 0.066 Uiso 1 1 calc R . . C27 C -0.0045(5) 1.0152(5) 0.6829(2) 0.0596(16) Uani 1 1 d . . . H27 H 0.0557 0.9983 0.7013 0.071 Uiso 1 1 calc R . . C28 C -0.2600(5) 1.1424(4) 0.6949(2) 0.0515(14) Uani 1 1 d . . . C29 C -0.0002(4) 0.3979(5) 0.30941(18) 0.0544(15) Uani 1 1 d . . . H29 H -0.0483 0.3489 0.3130 0.065 Uiso 1 1 calc R . . C30 C -0.0091(5) 0.4912(4) 0.32211(19) 0.0550(15) Uani 1 1 d . . . H30 H -0.0635 0.5177 0.3364 0.066 Uiso 1 1 calc R . . C31 C 0.1343(4) 0.4738(4) 0.29081(17) 0.0444(13) Uani 1 1 d . . . H31 H 0.1970 0.4879 0.2793 0.053 Uiso 1 1 calc R . . C32 C 0.0978(5) 0.6424(4) 0.31718(19) 0.0592(16) Uani 1 1 d . . . H32A H 0.0443 0.6799 0.2995 0.071 Uiso 1 1 calc R . . H32B H 0.1642 0.6576 0.3061 0.071 Uiso 1 1 calc R . . C33 C 0.1017(5) 0.6716(4) 0.3668(2) 0.0535(15) Uani 1 1 d . . . C34 C 0.0276(6) 0.7343(5) 0.3816(3) 0.080(2) Uani 1 1 d . . . H34 H -0.0265 0.7565 0.3609 0.096 Uiso 1 1 calc R . . C35 C 0.0328(6) 0.7641(5) 0.4264(3) 0.084(2) Uani 1 1 d . . . H35 H -0.0178 0.8057 0.4357 0.101 Uiso 1 1 calc R . . C36 C 0.1111(5) 0.7330(6) 0.4567(3) 0.085(2) Uani 1 1 d . . . H36 H 0.1151 0.7534 0.4869 0.102 Uiso 1 1 calc R . . C37 C 0.1847(5) 0.6714(5) 0.4431(2) 0.0693(19) Uani 1 1 d . . . H37 H 0.2378 0.6492 0.4644 0.083 Uiso 1 1 calc R . . C38 C 0.1819(4) 0.6412(4) 0.3981(2) 0.0555(16) Uani 1 1 d . . . C39 C 0.2642(4) 0.5707(5) 0.3845(2) 0.0676(18) Uani 1 1 d . . . H39A H 0.2401 0.5048 0.3884 0.081 Uiso 1 1 calc R . . H39B H 0.2724 0.5798 0.3525 0.081 Uiso 1 1 calc R . . C40 C 0.4158(4) 0.6663(5) 0.41689(19) 0.0572(16) Uani 1 1 d . . . H40 H 0.3916 0.7250 0.4044 0.069 Uiso 1 1 calc R . . C41 C 0.5103(6) 0.5611(6) 0.4519(2) 0.076(2) Uani 1 1 d . . . H41 H 0.5659 0.5315 0.4693 0.091 Uiso 1 1 calc R . . C42 C 0.4251(6) 0.5144(5) 0.4330(2) 0.0749(19) Uani 1 1 d . . . H42 H 0.4110 0.4484 0.4348 0.090 Uiso 1 1 calc R . . C43 C 0.5871(4) 0.8523(4) 0.38138(18) 0.0499(14) Uani 1 1 d . . . H43 H 0.5148 0.8518 0.3803 0.060 Uiso 1 1 calc R . . C44 C 0.7492(4) 0.8342(5) 0.4037(2) 0.0634(17) Uani 1 1 d . . . H44 H 0.8110 0.8192 0.4214 0.076 Uiso 1 1 calc R . . C45 C 0.7426(4) 0.8704(5) 0.3612(2) 0.0668(18) Uani 1 1 d . . . H45 H 0.7980 0.8841 0.3445 0.080 Uiso 1 1 calc R . . C46 C 0.5950(5) 0.9186(4) 0.30327(17) 0.0537(15) Uani 1 1 d . . . H46A H 0.5217 0.9014 0.2991 0.064 Uiso 1 1 calc R . . H46B H 0.6291 0.8868 0.2795 0.064 Uiso 1 1 calc R . . C47 C 0.6057(4) 1.0268(4) 0.29843(18) 0.0513(14) Uani 1 1 d . . . C48 C 0.6818(5) 1.0625(5) 0.2729(2) 0.0719(19) Uani 1 1 d . . . H48 H 0.7250 1.0193 0.2596 0.086 Uiso 1 1 calc R . . C49 C 0.6944(7) 1.1611(6) 0.2668(2) 0.091(2) Uani 1 1 d . . . H49 H 0.7461 1.1837 0.2498 0.109 Uiso 1 1 calc R . . C50 C 0.6310(7) 1.2251(5) 0.2857(3) 0.088(2) Uani 1 1 d . . . H50 H 0.6393 1.2914 0.2814 0.106 Uiso 1 1 calc R . . C51 C 0.5544(5) 1.1918(5) 0.3112(2) 0.0706(19) Uani 1 1 d . . . H51 H 0.5108 1.2359 0.3237 0.085 Uiso 1 1 calc R . . C52 C 0.5421(4) 1.0933(4) 0.31838(18) 0.0513(15) Uani 1 1 d . . . C53 C 0.4617(4) 1.0600(4) 0.34889(19) 0.0544(15) Uani 1 1 d . . . H53A H 0.4398 0.9946 0.3403 0.065 Uiso 1 1 calc R . . H53B H 0.4936 1.0580 0.3801 0.065 Uiso 1 1 calc R . . C54 C 0.3033(4) 1.1378(4) 0.30955(19) 0.0528(15) Uani 1 1 d . . . H54 H 0.3071 1.1058 0.2820 0.063 Uiso 1 1 calc R . . C55 C 0.3375(5) 1.1805(5) 0.37924(19) 0.072(2) Uani 1 1 d . . . H55 H 0.3675 1.1859 0.4092 0.087 Uiso 1 1 calc R . . C56 C 0.2538(5) 1.2280(5) 0.36047(18) 0.0686(19) Uani 1 1 d . . . H56 H 0.2154 1.2728 0.3753 0.082 Uiso 1 1 calc R . . O1 O 0.1429(3) 0.1001(3) 0.21623(12) 0.0576(10) Uani 1 1 d . . . O2 O 0.0231(3) 0.2036(3) 0.23483(13) 0.0567(10) Uani 1 1 d . . . O3 O -0.7274(3) -0.3123(4) 0.01597(14) 0.0715(12) Uani 1 1 d . . . O4 O -0.7913(3) -0.1678(3) 0.00040(14) 0.0677(12) Uani 1 1 d . . . O5 O 0.4497(3) 0.8688(3) 0.45928(14) 0.0770(13) Uani 1 1 d . . . O6 O 0.5192(3) 0.8061(4) 0.52311(14) 0.0812(14) Uani 1 1 d . . . O7 O -0.3470(3) 1.1476(3) 0.67440(15) 0.0766(14) Uani 1 1 d . . . O8 O -0.2338(3) 1.1809(3) 0.73352(13) 0.0633(11) Uani 1 1 d . . . Co2 Co 0.14949(6) 0.26554(6) 0.26276(3) 0.0436(2) Uani 1 1 d . . . Co1 Co 0.60121(6) 0.76112(7) 0.47285(3) 0.0474(3) Uani 1 1 d . . . N8 N 0.5042(3) 0.6570(4) 0.44229(15) 0.0539(12) Uani 1 1 d . . . N1 N -0.2747(4) -0.0777(4) 0.10856(18) 0.0766(16) Uani 1 1 d . . . N2 N -0.3497(4) -0.0300(4) 0.09465(17) 0.0676(15) Uani 1 1 d . . . N3 N 0.0782(4) 0.9499(4) 0.62093(18) 0.0654(14) Uani 1 1 d . . . N4 N 0.0826(4) 0.9696(4) 0.58131(17) 0.0616(14) Uani 1 1 d . . . N5 N 0.0921(3) 0.3873(3) 0.29010(13) 0.0454(11) Uani 1 1 d . . . N6 N 0.0760(3) 0.5396(3) 0.31013(14) 0.0460(11) Uani 1 1 d . . . N7 N 0.3635(4) 0.5830(4) 0.41058(16) 0.0602(13) Uani 1 1 d . . . N9 N 0.6511(3) 0.8227(3) 0.41677(15) 0.0516(12) Uani 1 1 d . . . N10 N 0.6401(3) 0.8833(3) 0.34723(14) 0.0460(11) Uani 1 1 d . . . N11 N 0.3706(3) 1.1226(3) 0.34635(14) 0.0485(11) Uani 1 1 d . . . N12 N 0.2333(4) 1.2003(3) 0.31562(14) 0.0502(12) 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 0.034(3) 0.054(4) 0.039(3) 0.003(3) -0.006(2) -0.012(3) C2 0.034(3) 0.053(4) 0.045(3) 0.005(3) 0.002(2) -0.010(3) C3 0.036(3) 0.059(4) 0.067(4) -0.006(3) 0.000(3) -0.004(3) C4 0.025(3) 0.075(5) 0.084(5) -0.005(4) -0.004(3) -0.004(3) C5 0.041(3) 0.071(5) 0.057(4) -0.008(3) -0.003(3) -0.021(3) C6 0.055(4) 0.072(5) 0.084(5) -0.014(4) -0.024(3) -0.002(3) C7 0.045(3) 0.066(4) 0.066(4) -0.011(4) -0.015(3) 0.004(3) C8 0.036(3) 0.084(5) 0.045(3) -0.020(3) 0.003(3) -0.013(3) C9 0.037(3) 0.088(5) 0.078(4) -0.026(4) -0.017(3) 0.016(3) C10 0.051(4) 0.078(5) 0.063(4) -0.001(4) -0.002(3) -0.015(3) C11 0.044(3) 0.065(4) 0.061(4) 0.001(3) -0.010(3) -0.007(3) C12 0.025(3) 0.068(4) 0.042(3) -0.010(3) -0.006(2) -0.002(3) C13 0.048(3) 0.061(4) 0.076(4) -0.018(3) -0.011(3) 0.004(3) C14 0.027(3) 0.071(4) 0.042(3) -0.008(3) 0.001(2) -0.011(3) C15 0.040(3) 0.102(6) 0.051(4) -0.024(4) 0.015(3) -0.001(3) C16 0.040(3) 0.079(4) 0.042(3) -0.015(3) 0.012(3) -0.001(3) C17 0.063(4) 0.103(5) 0.047(4) -0.004(4) 0.016(3) 0.010(4) C18 0.059(4) 0.097(5) 0.053(4) 0.001(4) 0.019(3) 0.019(4) C19 0.052(4) 0.065(4) 0.049(4) -0.016(3) 0.014(3) 0.004(3) C20 0.053(4) 0.076(5) 0.045(3) -0.006(3) 0.017(3) -0.007(3) C21 0.042(3) 0.078(5) 0.062(4) -0.008(4) 0.007(3) 0.002(3) C22 0.043(3) 0.061(4) 0.059(4) -0.009(3) 0.020(3) -0.003(3) C23 0.044(3) 0.093(5) 0.047(3) -0.024(3) 0.008(3) -0.007(3) C24 0.042(3) 0.091(5) 0.046(3) -0.016(3) 0.004(3) -0.001(3) C25 0.036(3) 0.050(3) 0.050(3) -0.012(3) 0.011(2) -0.007(2) C26 0.052(4) 0.076(4) 0.038(3) -0.007(3) 0.013(3) -0.004(3) C27 0.047(3) 0.081(5) 0.051(4) -0.005(3) 0.006(3) 0.009(3) C28 0.048(4) 0.057(4) 0.053(4) -0.005(3) 0.017(3) -0.002(3) C29 0.056(4) 0.063(4) 0.046(3) -0.006(3) 0.012(3) -0.015(3) C30 0.054(4) 0.057(4) 0.055(4) -0.003(3) 0.015(3) -0.005(3) C31 0.046(3) 0.047(4) 0.039(3) 0.002(3) 0.001(2) -0.001(3) C32 0.067(4) 0.050(4) 0.059(4) 0.002(3) -0.002(3) -0.003(3) C33 0.051(4) 0.051(4) 0.059(4) -0.012(3) 0.013(3) -0.012(3) C34 0.068(4) 0.055(4) 0.115(6) -0.011(4) 0.006(4) -0.003(4) C35 0.058(4) 0.094(6) 0.104(6) -0.054(5) 0.027(4) -0.003(4) C36 0.059(4) 0.110(6) 0.092(5) -0.054(5) 0.030(4) -0.024(4) C37 0.061(4) 0.088(5) 0.060(4) -0.030(4) 0.011(3) -0.012(4) C38 0.036(3) 0.074(4) 0.060(4) -0.026(3) 0.018(3) -0.014(3) C39 0.040(3) 0.092(5) 0.069(4) -0.022(4) -0.005(3) -0.006(3) C40 0.039(3) 0.069(4) 0.062(4) -0.006(3) -0.002(3) -0.004(3) C41 0.066(4) 0.092(6) 0.064(4) 0.009(4) -0.021(3) 0.001(4) C42 0.081(5) 0.075(5) 0.066(4) -0.001(4) -0.003(4) 0.001(4) C43 0.034(3) 0.068(4) 0.048(3) 0.007(3) 0.005(3) 0.004(3) C44 0.032(3) 0.096(5) 0.060(4) 0.012(4) -0.005(3) -0.005(3) C45 0.038(3) 0.102(5) 0.060(4) 0.021(4) 0.000(3) -0.014(3) C46 0.056(4) 0.068(4) 0.035(3) -0.003(3) -0.002(3) 0.006(3) C47 0.052(3) 0.060(4) 0.041(3) 0.002(3) -0.001(3) 0.000(3) C48 0.080(5) 0.071(5) 0.068(4) 0.003(4) 0.027(4) 0.001(4) C49 0.105(6) 0.091(6) 0.083(5) 0.011(5) 0.043(5) -0.018(5) C50 0.113(6) 0.061(5) 0.097(6) 0.009(4) 0.039(5) -0.022(5) C51 0.075(5) 0.057(5) 0.082(5) 0.000(4) 0.021(4) -0.004(3) C52 0.056(4) 0.054(4) 0.043(3) 0.002(3) -0.001(3) -0.004(3) C53 0.053(4) 0.055(4) 0.055(4) 0.009(3) 0.005(3) 0.003(3) C54 0.056(4) 0.057(4) 0.043(3) -0.004(3) -0.011(3) 0.003(3) C55 0.075(5) 0.109(6) 0.030(3) -0.008(4) -0.009(3) 0.022(4) C56 0.072(4) 0.103(5) 0.030(3) -0.014(3) -0.002(3) 0.014(4) O1 0.039(2) 0.077(3) 0.054(2) -0.002(2) -0.0057(18) -0.007(2) O2 0.062(2) 0.051(3) 0.057(2) -0.009(2) 0.004(2) -0.006(2) O3 0.065(3) 0.069(3) 0.076(3) -0.007(3) -0.012(2) -0.014(2) O4 0.038(2) 0.088(3) 0.073(3) -0.006(3) -0.010(2) -0.001(2) O5 0.070(3) 0.111(4) 0.054(3) -0.007(3) 0.024(2) 0.013(3) O6 0.041(2) 0.136(4) 0.064(3) -0.025(3) -0.012(2) 0.016(3) O7 0.035(2) 0.103(4) 0.091(3) -0.036(3) 0.004(2) 0.005(2) O8 0.067(3) 0.079(3) 0.045(2) -0.011(2) 0.014(2) 0.001(2) Co2 0.0367(4) 0.0538(6) 0.0392(5) 0.0002(4) -0.0015(3) -0.0028(4) Co1 0.0318(4) 0.0727(7) 0.0369(5) 0.0011(5) -0.0007(3) 0.0060(4) N8 0.041(3) 0.073(4) 0.048(3) 0.008(3) 0.002(2) -0.004(2) N1 0.054(3) 0.101(5) 0.070(4) -0.017(3) -0.015(3) 0.000(3) N2 0.044(3) 0.094(4) 0.064(3) -0.010(3) 0.003(3) -0.003(3) N3 0.057(3) 0.082(4) 0.059(3) -0.003(3) 0.015(3) 0.000(3) N4 0.062(3) 0.073(4) 0.053(3) -0.005(3) 0.019(3) 0.000(3) N5 0.046(3) 0.055(3) 0.034(2) -0.003(2) -0.002(2) -0.009(2) N6 0.053(3) 0.045(3) 0.038(2) -0.005(2) 0.000(2) -0.008(2) N7 0.050(3) 0.076(4) 0.053(3) -0.012(3) 0.000(2) -0.003(3) N9 0.034(2) 0.066(3) 0.053(3) -0.006(3) -0.008(2) 0.008(2) N10 0.041(3) 0.055(3) 0.040(3) -0.001(2) -0.002(2) 0.001(2) N11 0.049(3) 0.056(3) 0.039(3) 0.000(2) -0.002(2) 0.002(2) N12 0.053(3) 0.055(3) 0.043(3) -0.001(2) 0.006(2) -0.001(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 C1 O1 1.252(6) . ? C1 O2 1.284(6) . ? C1 C2 1.474(7) . ? C2 C7 1.383(8) . ? C2 C3 1.387(7) . ? C3 C4 1.364(7) . ? C3 H3 0.9300 . ? C4 C5 1.396(8) . ? C4 H4 0.9300 . ? C5 C6 1.367(8) . ? C5 N1 1.444(7) . ? C6 C7 1.369(8) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C10 1.368(8) . ? C8 C9 1.396(9) . ? C8 N2 1.457(7) . ? C9 C13 1.393(8) . ? C9 H9 0.9300 . ? C10 C11 1.358(8) . ? C10 H10 0.9300 . ? C11 C12 1.384(8) . ? C11 H11 0.9300 . ? C12 C13 1.355(7) . ? C12 C14 1.530(7) . ? C13 H13 0.9300 . ? C14 O3 1.226(7) . ? C14 O4 1.261(7) . ? C15 O5 1.221(7) . ? C15 O6 1.263(7) . ? C15 C16 1.531(8) . ? C16 C21 1.364(8) . ? C16 C17 1.373(8) . ? C17 C18 1.370(8) . ? C17 H17 0.9300 . ? C18 C19 1.365(8) . ? C18 H18 0.9300 . ? C19 C20 1.387(8) . ? C19 N4 1.464(7) . ? C20 C21 1.391(8) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C27 1.359(8) . ? C22 C23 1.374(8) . ? C22 N3 1.468(7) . ? C23 C24 1.402(8) . ? C23 H23 0.9300 . ? C24 C25 1.367(7) . ? C24 H24 0.9300 . ? C25 C26 1.375(7) . ? C25 C28 1.513(7) . ? C26 C27 1.373(8) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 O7 1.221(7) . ? C28 O8 1.271(6) . ? C29 C30 1.347(8) . ? C29 N5 1.381(7) . ? C29 H29 0.9300 . ? C30 N6 1.363(7) . ? C30 H30 0.9300 . ? C31 N5 1.309(6) . ? C31 N6 1.342(6) . ? C31 H31 0.9300 . ? C32 N6 1.456(7) . ? C32 C33 1.514(8) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C38 1.380(8) . ? C33 C34 1.392(9) . ? C34 C35 1.380(9) . ? C34 H34 0.9300 . ? C35 C36 1.348(10) . ? C35 H35 0.9300 . ? C36 C37 1.365(9) . ? C36 H36 0.9300 . ? C37 C38 1.388(7) . ? C37 H37 0.9300 . ? C38 C39 1.524(8) . ? C39 N7 1.435(7) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 N8 1.303(7) . ? C40 N7 1.335(7) . ? C40 H40 0.9300 . ? C41 C42 1.345(9) . ? C41 N8 1.353(8) . ? C41 H41 0.9300 . ? C42 N7 1.361(8) . ? C42 H42 0.9300 . ? C43 N9 1.326(6) . ? C43 N10 1.344(6) . ? C43 H43 0.9300 . ? C44 C45 1.344(8) . ? C44 N9 1.371(7) . ? C44 H44 0.9300 . ? C45 N10 1.355(7) . ? C45 H45 0.9300 . ? C46 N10 1.449(6) . ? C46 C47 1.507(8) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.389(8) . ? C47 C52 1.400(8) . ? C48 C49 1.383(9) . ? C48 H48 0.9300 . ? C49 C50 1.361(10) . ? C49 H49 0.9300 . ? C50 C51 1.382(9) . ? C50 H50 0.9300 . ? C51 C52 1.386(8) . ? C51 H51 0.9300 . ? C52 C53 1.514(8) . ? C53 N11 1.454(7) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 N12 1.274(7) . ? C54 N11 1.334(6) . ? C54 H54 0.9300 . ? C55 C56 1.332(8) . ? C55 N11 1.360(7) . ? C55 H55 0.9300 . ? C56 N12 1.377(6) . ? C56 H56 0.9300 . ? O2 Co2 1.946(4) . ? O4 Co1 2.001(4) 4_465 ? O6 Co1 2.008(4) . ? O8 Co2 1.956(4) 4_576 ? Co2 O8 1.956(4) 4_675 ? Co2 N12 2.015(5) 1_545 ? Co2 N5 2.035(5) . ? Co1 O4 2.001(4) 4_766 ? Co1 N9 2.024(5) . ? Co1 N8 2.051(5) . ? N1 N2 1.206(7) . ? N3 N4 1.208(6) . ? N12 Co2 2.015(5) 1_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 O2 121.7(5) . . ? O1 C1 C2 121.7(5) . . ? O2 C1 C2 116.6(5) . . ? C7 C2 C3 117.2(5) . . ? C7 C2 C1 122.1(5) . . ? C3 C2 C1 120.7(5) . . ? C4 C3 C2 122.8(6) . . ? C4 C3 H3 118.6 . . ? C2 C3 H3 118.6 . . ? C3 C4 C5 118.7(5) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C6 C5 C4 119.0(5) . . ? C6 C5 N1 116.3(6) . . ? C4 C5 N1 124.6(6) . . ? C5 C6 C7 121.5(6) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C6 C7 C2 120.6(6) . . ? C6 C7 H7 119.7 . . ? C2 C7 H7 119.7 . . ? C10 C8 C9 119.7(5) . . ? C10 C8 N2 114.9(6) . . ? C9 C8 N2 125.2(6) . . ? C13 C9 C8 118.3(6) . . ? C13 C9 H9 120.8 . . ? C8 C9 H9 120.8 . . ? C11 C10 C8 121.2(6) . . ? C11 C10 H10 119.4 . . ? C8 C10 H10 119.4 . . ? C10 C11 C12 119.8(6) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C13 C12 C11 119.9(5) . . ? C13 C12 C14 121.1(6) . . ? C11 C12 C14 119.0(5) . . ? C12 C13 C9 121.0(6) . . ? C12 C13 H13 119.5 . . ? C9 C13 H13 119.5 . . ? O3 C14 O4 123.0(5) . . ? O3 C14 C12 119.8(5) . . ? O4 C14 C12 117.1(6) . . ? O5 C15 O6 122.6(5) . . ? O5 C15 C16 119.7(6) . . ? O6 C15 C16 117.7(5) . . ? C21 C16 C17 119.0(5) . . ? C21 C16 C15 121.1(6) . . ? C17 C16 C15 119.9(5) . . ? C18 C17 C16 120.6(6) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C19 C18 C17 119.9(6) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C19 C20 121.1(5) . . ? C18 C19 N4 114.5(5) . . ? C20 C19 N4 124.3(5) . . ? C19 C20 C21 117.3(5) . . ? C19 C20 H20 121.3 . . ? C21 C20 H20 121.3 . . ? C16 C21 C20 121.9(6) . . ? C16 C21 H21 119.0 . . ? C20 C21 H21 119.0 . . ? C27 C22 C23 120.7(5) . . ? C27 C22 N3 115.2(5) . . ? C23 C22 N3 124.0(5) . . ? C22 C23 C24 119.1(5) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? C25 C24 C23 120.2(5) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C24 C25 C26 118.9(5) . . ? C24 C25 C28 120.3(5) . . ? C26 C25 C28 120.7(5) . . ? C27 C26 C25 121.4(5) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C22 C27 C26 119.5(6) . . ? C22 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? O7 C28 O8 124.4(5) . . ? O7 C28 C25 120.2(5) . . ? O8 C28 C25 115.4(5) . . ? C30 C29 N5 108.5(5) . . ? C30 C29 H29 125.7 . . ? N5 C29 H29 125.7 . . ? C29 C30 N6 107.5(5) . . ? C29 C30 H30 126.3 . . ? N6 C30 H30 126.3 . . ? N5 C31 N6 111.8(5) . . ? N5 C31 H31 124.1 . . ? N6 C31 H31 124.1 . . ? N6 C32 C33 112.6(5) . . ? N6 C32 H32A 109.1 . . ? C33 C32 H32A 109.1 . . ? N6 C32 H32B 109.1 . . ? C33 C32 H32B 109.1 . . ? H32A C32 H32B 107.8 . . ? C38 C33 C34 118.0(6) . . ? C38 C33 C32 121.0(5) . . ? C34 C33 C32 121.0(6) . . ? C35 C34 C33 121.3(7) . . ? C35 C34 H34 119.3 . . ? C33 C34 H34 119.3 . . ? C36 C35 C34 119.9(7) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C37 120.0(7) . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C36 C37 C38 121.2(7) . . ? C36 C37 H37 119.4 . . ? C38 C37 H37 119.4 . . ? C33 C38 C37 119.6(6) . . ? C33 C38 C39 120.7(5) . . ? C37 C38 C39 119.6(6) . . ? N7 C39 C38 113.0(5) . . ? N7 C39 H39A 109.0 . . ? C38 C39 H39A 109.0 . . ? N7 C39 H39B 109.0 . . ? C38 C39 H39B 109.0 . . ? H39A C39 H39B 107.8 . . ? N8 C40 N7 113.2(6) . . ? N8 C40 H40 123.4 . . ? N7 C40 H40 123.4 . . ? C42 C41 N8 110.7(6) . . ? C42 C41 H41 124.7 . . ? N8 C41 H41 124.7 . . ? C41 C42 N7 106.2(7) . . ? C41 C42 H42 126.9 . . ? N7 C42 H42 126.9 . . ? N9 C43 N10 111.5(5) . . ? N9 C43 H43 124.3 . . ? N10 C43 H43 124.3 . . ? C45 C44 N9 109.6(5) . . ? C45 C44 H44 125.2 . . ? N9 C44 H44 125.2 . . ? C44 C45 N10 107.3(5) . . ? C44 C45 H45 126.3 . . ? N10 C45 H45 126.3 . . ? N10 C46 C47 112.6(4) . . ? N10 C46 H46A 109.1 . . ? C47 C46 H46A 109.1 . . ? N10 C46 H46B 109.1 . . ? C47 C46 H46B 109.1 . . ? H46A C46 H46B 107.8 . . ? C48 C47 C52 118.3(6) . . ? C48 C47 C46 118.6(6) . . ? C52 C47 C46 123.1(5) . . ? C49 C48 C47 121.2(7) . . ? C49 C48 H48 119.4 . . ? C47 C48 H48 119.4 . . ? C50 C49 C48 120.0(7) . . ? C50 C49 H49 120.0 . . ? C48 C49 H49 120.0 . . ? C49 C50 C51 120.1(7) . . ? C49 C50 H50 119.9 . . ? C51 C50 H50 119.9 . . ? C50 C51 C52 120.6(6) . . ? C50 C51 H51 119.7 . . ? C52 C51 H51 119.7 . . ? C51 C52 C47 119.7(5) . . ? C51 C52 C53 119.0(5) . . ? C47 C52 C53 121.2(5) . . ? N11 C53 C52 112.9(5) . . ? N11 C53 H53A 109.0 . . ? C52 C53 H53A 109.0 . . ? N11 C53 H53B 109.0 . . ? C52 C53 H53B 109.0 . . ? H53A C53 H53B 107.8 . . ? N12 C54 N11 113.7(5) . . ? N12 C54 H54 123.1 . . ? N11 C54 H54 123.1 . . ? C56 C55 N11 107.0(5) . . ? C56 C55 H55 126.5 . . ? N11 C55 H55 126.5 . . ? C55 C56 N12 109.2(6) . . ? C55 C56 H56 125.4 . . ? N12 C56 H56 125.4 . . ? C1 O2 Co2 107.7(3) . . ? C14 O4 Co1 102.3(4) . 4_465 ? C15 O6 Co1 99.3(4) . . ? C28 O8 Co2 114.2(4) . 4_576 ? O2 Co2 O8 128.89(17) . 4_675 ? O2 Co2 N12 119.37(18) . 1_545 ? O8 Co2 N12 97.76(18) 4_675 1_545 ? O2 Co2 N5 101.93(17) . . ? O8 Co2 N5 101.08(18) 4_675 . ? N12 Co2 N5 104.40(18) 1_545 . ? O4 Co1 O6 107.13(18) 4_766 . ? O4 Co1 N9 109.62(17) 4_766 . ? O6 Co1 N9 135.4(2) . . ? O4 Co1 N8 95.4(2) 4_766 . ? O6 Co1 N8 101.37(19) . . ? N9 Co1 N8 99.50(18) . . ? C40 N8 C41 104.2(5) . . ? C40 N8 Co1 129.9(5) . . ? C41 N8 Co1 124.9(4) . . ? N2 N1 C5 111.8(6) . . ? N1 N2 C8 114.1(6) . . ? N4 N3 C22 111.5(5) . . ? N3 N4 C19 113.6(5) . . ? C31 N5 C29 105.8(5) . . ? C31 N5 Co2 126.2(4) . . ? C29 N5 Co2 128.0(4) . . ? C31 N6 C30 106.4(5) . . ? C31 N6 C32 127.6(5) . . ? C30 N6 C32 126.0(5) . . ? C40 N7 C42 105.6(5) . . ? C40 N7 C39 125.9(6) . . ? C42 N7 C39 128.4(6) . . ? C43 N9 C44 105.0(5) . . ? C43 N9 Co1 123.3(4) . . ? C44 N9 Co1 131.4(4) . . ? C43 N10 C45 106.6(4) . . ? C43 N10 C46 126.2(5) . . ? C45 N10 C46 127.1(5) . . ? C54 N11 C55 105.2(5) . . ? C54 N11 C53 126.1(5) . . ? C55 N11 C53 128.6(5) . . ? C54 N12 C56 104.8(5) . . ? C54 N12 Co2 121.6(4) . 1_565 ? C56 N12 Co2 130.9(4) . 1_565 ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 67.16 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.850 _refine_diff_density_min -0.432 _refine_diff_density_rms 0.079