data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H31 Co N6 O3 S2' _chemical_formula_weight 658.62 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 10.5666(18) _cell_length_b 19.798(2) _cell_length_c 16.860(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.173(14) _cell_angle_gamma 90.00 _cell_volume 3471.6(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 12980 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 25.02 _exptl_crystal_description plaque _exptl_crystal_colour violet-blue _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 0.652 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8986 _exptl_absorpt_correction_T_max 0.9245 _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'STOE IPDS II' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18081 _diffrn_reflns_av_R_equivalents 0.2068 _diffrn_reflns_av_sigmaI/netI 0.3333 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 25.02 _reflns_number_total 6005 _reflns_number_gt 1654 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-Area' _computing_cell_refinement 'X-Area' _computing_data_reduction 'X-Area' _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^)+(0.0000P)^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 6005 _refine_ls_number_parameters 388 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.2445 _refine_ls_R_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.1104 _refine_ls_wR_factor_gt 0.0720 _refine_ls_goodness_of_fit_ref 0.713 _refine_ls_restrained_S_all 0.713 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.002 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 0.4019(9) 0.0609(6) 0.8578(7) 0.079(4) Uani 1 1 d . . . C2 C 0.7825(7) 0.0906(5) 0.6048(6) 0.053(3) Uani 1 1 d . . . C3 C 0.4596(8) 0.1717(5) 0.6071(5) 0.060(3) Uani 1 1 d . . . H3 H 0.5365 0.1953 0.6211 0.072 Uiso 1 1 calc R . . C4 C 0.3665(7) 0.1976(4) 0.5461(5) 0.055(2) Uani 1 1 d . . . H4 H 0.3808 0.2386 0.5220 0.066 Uiso 1 1 calc R . . C5 C 0.2520(7) 0.1629(4) 0.5205(4) 0.047(2) Uani 1 1 d . . . C6 C 0.2331(7) 0.1039(4) 0.5634(4) 0.059(3) Uani 1 1 d . . . H6 H 0.1563 0.0800 0.5515 0.070 Uiso 1 1 calc R . . C7 C 0.3316(7) 0.0818(5) 0.6243(4) 0.064(2) Uani 1 1 d . . . H7 H 0.3190 0.0419 0.6510 0.076 Uiso 1 1 calc R . . C8 C 0.1524(7) 0.1900(5) 0.4565(5) 0.060(3) Uani 1 1 d . . . C9 C 0.1364(7) 0.2600(5) 0.4416(5) 0.058(3) Uani 1 1 d . . . H9 H 0.1835 0.2938 0.4718 0.070 Uiso 1 1 calc R . . C10 C 0.0379(7) 0.2713(5) 0.3735(5) 0.055(2) Uani 1 1 d . . . C11 C -0.0155(7) 0.2091(5) 0.3463(5) 0.057(2) Uani 1 1 d . . . C12 C 0.0630(7) 0.1544(5) 0.3971(5) 0.057(3) Uani 1 1 d . . . C13 C 0.0528(7) 0.0866(5) 0.3855(5) 0.065(3) Uani 1 1 d . . . H13 H 0.1137 0.0608 0.4191 0.078 Uiso 1 1 calc R . . C14 C -0.0356(8) 0.0497(5) 0.3307(5) 0.079(3) Uani 1 1 d . . . H14 H -0.0239 0.0031 0.3325 0.095 Uiso 1 1 calc R . . C15 C -0.1361(8) 0.0720(6) 0.2750(5) 0.080(3) Uani 1 1 d . . . H15 H -0.1847 0.0384 0.2454 0.096 Uiso 1 1 calc R . . C16 C -0.1765(9) 0.1373(6) 0.2560(6) 0.085(3) Uani 1 1 d . . . H16 H -0.2501 0.1413 0.2169 0.102 Uiso 1 1 calc R . . C17 C -0.1224(7) 0.1982(5) 0.2874(5) 0.066(3) Uani 1 1 d . . . H17 H -0.1643 0.2370 0.2654 0.079 Uiso 1 1 calc R . . C18 C -0.0023(7) 0.3412(5) 0.3474(6) 0.059(3) Uani 1 1 d . . . C19 C -0.0286(8) 0.3581(5) 0.2659(6) 0.071(3) Uani 1 1 d . . . H19 H -0.0282 0.3249 0.2269 0.085 Uiso 1 1 calc R . . C20 C -0.0559(7) 0.4260(5) 0.2425(5) 0.066(3) Uani 1 1 d . . . H20 H -0.0686 0.4373 0.1881 0.079 Uiso 1 1 calc R . . C21 C -0.0417(8) 0.4553(5) 0.3736(5) 0.065(3) Uani 1 1 d . . . H21 H -0.0481 0.4888 0.4114 0.078 Uiso 1 1 calc R . . C22 C -0.0112(8) 0.3926(5) 0.4018(6) 0.071(3) Uani 1 1 d . . . H22 H 0.0036 0.3840 0.4569 0.085 Uiso 1 1 calc R . . C23 C 0.8441(7) 0.0057(4) 0.8265(4) 0.053(2) Uani 1 1 d . . . H23 H 0.8445 -0.0109 0.7750 0.063 Uiso 1 1 calc R . . C24 C 0.9416(7) -0.0149(5) 0.8886(5) 0.064(3) Uani 1 1 d . . . H24 H 1.0024 -0.0463 0.8786 0.077 Uiso 1 1 calc R . . C25 C 0.9478(7) 0.0111(4) 0.9644(5) 0.048(2) Uani 1 1 d . . . C26 C 0.8543(8) 0.0545(4) 0.9770(5) 0.072(3) Uani 1 1 d . . . H26 H 0.8547 0.0734 1.0276 0.087 Uiso 1 1 calc R . . C27 C 0.7554(7) 0.0705(5) 0.9107(4) 0.063(2) Uani 1 1 d . . . H27 H 0.6894 0.0989 0.9196 0.076 Uiso 1 1 calc R . . C28 C 0.5670(9) 0.2226(6) 0.7979(6) 0.076(3) Uani 1 1 d . . . H28 H 0.5059 0.2062 0.8265 0.092 Uiso 1 1 calc R . . C29 C 0.6558(15) 0.3182(8) 0.7425(9) 0.176(7) Uani 1 1 d . . . H29A H 0.6406 0.3660 0.7394 0.265 Uiso 1 1 calc R . . H29B H 0.6443 0.2997 0.6890 0.265 Uiso 1 1 calc R . . H29C H 0.7421 0.3097 0.7696 0.265 Uiso 1 1 calc R . . C30 C 0.4739(12) 0.3308(7) 0.8126(9) 0.168(6) Uani 1 1 d . . . H30A H 0.4872 0.3769 0.7985 0.253 Uiso 1 1 calc R . . H30B H 0.4822 0.3270 0.8701 0.253 Uiso 1 1 calc R . . H30C H 0.3894 0.3167 0.7876 0.253 Uiso 1 1 calc R . . N1 N 0.4723(8) 0.0698(4) 0.8152(4) 0.071(2) Uani 1 1 d . . . N2 N 0.7236(6) 0.0884(4) 0.6606(4) 0.061(2) Uani 1 1 d . . . N3 N 0.4443(6) 0.1148(4) 0.6467(4) 0.0538(19) Uani 1 1 d . . . N4 N 0.7528(6) 0.0468(4) 0.8368(4) 0.054(2) Uani 1 1 d . . . N5 N -0.0636(6) 0.4735(4) 0.2959(4) 0.058(2) Uani 1 1 d . . . N6 N 0.5695(8) 0.2880(5) 0.7849(6) 0.086(3) Uani 1 1 d . . . O1 O 0.6392(5) 0.1823(3) 0.7750(4) 0.072(2) Uani 1 1 d . . . Co1 Co 0.59812(10) 0.07783(6) 0.74052(7) 0.0469(3) Uani 1 1 d . . . S1 S 0.2954(4) 0.0449(4) 0.9173(3) 0.244(4) Uani 1 1 d . . . S2 S 0.8601(3) 0.09421(17) 0.53264(18) 0.0952(11) Uani 1 1 d . . . O2W O -0.117(8) 0.277(2) 0.0456(15) 0.72(6) Uani 1 1 d . . . O3S O 0.049(7) 0.2303(18) 0.068(2) 0.62(3) Uani 1 1 d D . . C31 C 0.126(8) 0.284(4) 0.0367(17) 0.95(11) Uani 1 1 d 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 0.056(6) 0.090(10) 0.083(8) 0.013(7) -0.015(5) -0.005(6) C2 0.043(5) 0.046(7) 0.062(6) 0.011(5) -0.014(4) 0.015(5) C3 0.059(6) 0.047(7) 0.062(6) 0.021(5) -0.019(4) -0.002(5) C4 0.060(5) 0.036(6) 0.065(6) 0.006(4) -0.003(4) -0.006(4) C5 0.050(5) 0.036(6) 0.053(6) 0.019(4) 0.000(4) 0.000(4) C6 0.036(4) 0.076(8) 0.059(5) 0.010(5) -0.004(4) -0.007(4) C7 0.053(5) 0.044(6) 0.086(6) 0.034(6) -0.009(4) 0.000(5) C8 0.051(5) 0.057(7) 0.060(6) 0.012(5) -0.021(4) 0.003(5) C9 0.055(5) 0.048(6) 0.065(6) 0.013(5) -0.008(4) 0.000(5) C10 0.054(5) 0.039(6) 0.067(6) 0.007(5) -0.002(4) -0.001(5) C11 0.051(5) 0.056(7) 0.058(6) 0.009(5) -0.004(4) 0.006(5) C12 0.046(5) 0.047(7) 0.075(6) 0.026(5) 0.003(5) 0.013(5) C13 0.068(5) 0.027(6) 0.092(6) 0.017(5) -0.006(5) 0.007(5) C14 0.089(7) 0.046(7) 0.090(7) 0.005(5) -0.018(6) 0.007(5) C15 0.079(7) 0.056(8) 0.096(8) -0.004(7) -0.008(5) -0.014(6) C16 0.063(6) 0.078(9) 0.101(8) -0.007(7) -0.023(5) -0.016(6) C17 0.055(6) 0.059(7) 0.075(7) 0.021(5) -0.015(5) -0.004(5) C18 0.044(5) 0.059(7) 0.068(6) 0.021(5) -0.011(4) 0.005(5) C19 0.087(7) 0.039(7) 0.077(7) -0.002(5) -0.009(5) 0.008(5) C20 0.082(6) 0.048(6) 0.059(6) 0.015(6) -0.012(4) 0.003(6) C21 0.085(7) 0.041(6) 0.059(6) 0.014(5) -0.019(5) -0.009(5) C22 0.088(7) 0.054(7) 0.061(6) 0.000(5) -0.014(5) 0.003(5) C23 0.047(5) 0.066(7) 0.042(5) 0.002(4) -0.004(4) 0.012(5) C24 0.049(5) 0.079(8) 0.055(6) -0.005(5) -0.021(4) 0.015(5) C25 0.044(5) 0.045(6) 0.049(5) -0.003(4) -0.004(4) -0.003(4) C26 0.070(6) 0.059(7) 0.071(6) -0.022(5) -0.034(5) 0.028(5) C27 0.060(5) 0.063(7) 0.058(5) 0.006(5) -0.014(4) 0.030(5) C28 0.059(6) 0.081(10) 0.087(8) -0.022(7) 0.005(5) -0.009(6) C29 0.237(17) 0.098(14) 0.217(17) 0.004(11) 0.103(14) -0.071(12) C30 0.112(9) 0.078(11) 0.307(19) -0.063(11) 0.015(10) 0.021(8) N1 0.085(6) 0.054(6) 0.064(5) 0.004(5) -0.011(4) 0.001(5) N2 0.058(5) 0.047(5) 0.070(5) 0.005(4) -0.013(4) -0.001(4) N3 0.039(4) 0.060(6) 0.057(4) 0.008(4) -0.007(3) -0.004(4) N4 0.052(4) 0.050(5) 0.050(5) -0.013(4) -0.018(3) 0.011(4) N5 0.071(5) 0.041(5) 0.053(5) 0.001(4) -0.015(4) 0.006(4) N6 0.078(6) 0.033(6) 0.145(8) 0.001(6) 0.012(5) 0.002(5) O1 0.057(4) 0.050(5) 0.102(5) -0.010(4) -0.008(3) 0.010(3) Co1 0.0444(5) 0.0385(7) 0.0514(6) -0.0010(7) -0.0089(5) 0.0034(7) S1 0.144(4) 0.428(11) 0.177(4) 0.049(5) 0.073(3) -0.067(5) S2 0.0961(19) 0.098(3) 0.099(2) 0.0400(19) 0.0367(16) 0.0343(18) O2W 1.13(13) 0.74(7) 0.23(2) -0.06(3) -0.06(5) 0.49(9) O3S 0.98(9) 0.44(5) 0.53(5) -0.18(4) 0.37(6) -0.21(6) C31 0.86(12) 1.8(2) 0.16(3) 0.11(6) -0.03(5) -1.00(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 N1 1.135(10) . ? C1 S1 1.666(12) . ? C2 N2 1.218(9) . ? C2 S2 1.584(10) . ? C3 N3 1.335(10) . ? C3 C4 1.391(9) . ? C3 H3 0.9300 . ? C4 C5 1.392(10) . ? C4 H4 0.9300 . ? C5 C6 1.406(10) . ? C5 C8 1.469(9) . ? C6 C7 1.397(9) . ? C6 H6 0.9300 . ? C7 N3 1.352(9) . ? C7 H7 0.9300 . ? C8 C9 1.413(11) . ? C8 C12 1.434(11) . ? C9 C10 1.425(9) . ? C9 H9 0.9300 . ? C10 C11 1.398(11) . ? C10 C18 1.491(11) . ? C11 C17 1.384(9) . ? C11 C12 1.531(11) . ? C12 C13 1.359(11) . ? C13 C14 1.398(11) . ? C13 H13 0.9300 . ? C14 C15 1.361(10) . ? C14 H14 0.9300 . ? C15 C16 1.382(14) . ? C15 H15 0.9300 . ? C16 C17 1.398(12) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C22 1.384(12) . ? C18 C19 1.395(11) . ? C19 C20 1.416(12) . ? C19 H19 0.9300 . ? C20 N5 1.314(10) . ? C20 H20 0.9300 . ? C21 N5 1.339(9) . ? C21 C22 1.348(11) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 N4 1.297(9) . ? C23 C24 1.394(9) . ? C23 H23 0.9300 . ? C24 C25 1.368(10) . ? C24 H24 0.9300 . ? C25 C26 1.355(10) . ? C25 C25 1.545(13) 3_757 ? C26 C27 1.424(9) . ? C26 H26 0.9300 . ? C27 N4 1.327(9) . ? C27 H27 0.9300 . ? C28 O1 1.213(11) . ? C28 N6 1.314(12) . ? C28 H28 0.9300 . ? C29 N6 1.389(13) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 N6 1.457(13) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? N1 Co1 1.992(9) . ? N2 Co1 2.061(9) . ? N3 Co1 2.184(6) . ? N4 Co1 2.179(6) . ? N5 Co1 2.168(7) 2_556 ? O1 Co1 2.172(7) . ? Co1 N5 2.168(7) 2_546 ? O3S C31 1.501(5) . ? 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 N1 C1 S1 177.2(12) . . ? N2 C2 S2 179.4(9) . . ? N3 C3 C4 123.3(8) . . ? N3 C3 H3 118.4 . . ? C4 C3 H3 118.4 . . ? C3 C4 C5 120.7(8) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C4 C5 C6 116.4(6) . . ? C4 C5 C8 121.1(7) . . ? C6 C5 C8 122.2(7) . . ? C7 C6 C5 118.9(7) . . ? C7 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? N3 C7 C6 124.0(8) . . ? N3 C7 H7 118.0 . . ? C6 C7 H7 118.0 . . ? C9 C8 C12 108.3(7) . . ? C9 C8 C5 122.4(7) . . ? C12 C8 C5 129.2(8) . . ? C8 C9 C10 110.2(7) . . ? C8 C9 H9 124.9 . . ? C10 C9 H9 124.9 . . ? C11 C10 C9 108.7(7) . . ? C11 C10 C18 130.1(7) . . ? C9 C10 C18 120.9(8) . . ? C17 C11 C10 127.1(8) . . ? C17 C11 C12 125.8(8) . . ? C10 C11 C12 107.0(7) . . ? C13 C12 C8 127.7(8) . . ? C13 C12 C11 126.7(8) . . ? C8 C12 C11 105.6(8) . . ? C12 C13 C14 129.6(8) . . ? C12 C13 H13 115.2 . . ? C14 C13 H13 115.2 . . ? C15 C14 C13 129.5(9) . . ? C15 C14 H14 115.3 . . ? C13 C14 H14 115.3 . . ? C14 C15 C16 129.4(9) . . ? C14 C15 H15 115.3 . . ? C16 C15 H15 115.3 . . ? C15 C16 C17 129.1(9) . . ? C15 C16 H16 115.4 . . ? C17 C16 H16 115.4 . . ? C11 C17 C16 129.3(9) . . ? C11 C17 H17 115.4 . . ? C16 C17 H17 115.4 . . ? C22 C18 C19 116.9(9) . . ? C22 C18 C10 122.4(8) . . ? C19 C18 C10 120.7(9) . . ? C18 C19 C20 119.8(9) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? N5 C20 C19 121.5(8) . . ? N5 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? N5 C21 C22 125.6(9) . . ? N5 C21 H21 117.2 . . ? C22 C21 H21 117.2 . . ? C21 C22 C18 118.9(9) . . ? C21 C22 H22 120.5 . . ? C18 C22 H22 120.5 . . ? N4 C23 C24 123.5(8) . . ? N4 C23 H23 118.3 . . ? C24 C23 H23 118.3 . . ? C25 C24 C23 119.9(8) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C26 C25 C24 118.0(7) . . ? C26 C25 C25 119.9(9) . 3_757 ? C24 C25 C25 122.0(10) . 3_757 ? C25 C26 C27 118.1(8) . . ? C25 C26 H26 120.9 . . ? C27 C26 H26 120.9 . . ? N4 C27 C26 123.3(8) . . ? N4 C27 H27 118.3 . . ? C26 C27 H27 118.3 . . ? O1 C28 N6 124.3(11) . . ? O1 C28 H28 117.9 . . ? N6 C28 H28 117.9 . . ? N6 C29 H29A 109.5 . . ? N6 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? N6 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N6 C30 H30A 109.5 . . ? N6 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N6 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C1 N1 Co1 175.6(11) . . ? C2 N2 Co1 170.0(6) . . ? C3 N3 C7 116.6(6) . . ? C3 N3 Co1 120.3(5) . . ? C7 N3 Co1 123.1(6) . . ? C23 N4 C27 117.1(6) . . ? C23 N4 Co1 123.7(5) . . ? C27 N4 Co1 119.2(5) . . ? C20 N5 C21 117.2(8) . . ? C20 N5 Co1 121.0(6) . 2_556 ? C21 N5 Co1 121.6(6) . 2_556 ? C28 N6 C29 122.9(11) . . ? C28 N6 C30 118.9(11) . . ? C29 N6 C30 118.1(11) . . ? C28 O1 Co1 127.2(7) . . ? N1 Co1 N2 177.9(3) . . ? N1 Co1 N5 90.3(3) . 2_546 ? N2 Co1 N5 90.4(3) . 2_546 ? N1 Co1 O1 91.8(3) . . ? N2 Co1 O1 87.5(3) . . ? N5 Co1 O1 177.8(3) 2_546 . ? N1 Co1 N4 90.2(3) . . ? N2 Co1 N4 91.8(3) . . ? N5 Co1 N4 90.5(2) 2_546 . ? O1 Co1 N4 88.9(2) . . ? N1 Co1 N3 89.4(3) . . ? N2 Co1 N3 88.6(2) . . ? N5 Co1 N3 92.7(3) 2_546 . ? O1 Co1 N3 87.9(2) . . ? N4 Co1 N3 176.8(3) . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.329 _refine_diff_density_min -0.289 _refine_diff_density_rms 0.049