# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Cameron Kepert' _publ_contact_author_email c.kepert@chem.usyd.edu.au _publ_section_title ; Self-assembled Co(II) molecular squares incorporating the bridging ligand 4,7-phenanthrolino-5,6:5',6'-pyrazine ; loop_ _publ_author_name C.Kepert FengLi J.Clegg "D.M. D'Alessandro " L.Goux-Capes N.Sciortino T.Keene # Attachment '- feng dalton final.CIF' data_squeezed _database_code_depnum_ccdc_archive 'CCDC 846868' #TrackingRef '- feng dalton final.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H32 Cl8 Co4 N16, 4(H2 O)' _chemical_formula_sum 'C116 H40 Cl8 Co4 N16 O4' _chemical_formula_weight 1520.36 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' Cl Cl 0.1484 0.1585 '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 tetragonal _symmetry_space_group_name_H-M P42/nnm _symmetry_space_group_name_Hall '-P 4ac 2bc' _symmetry_Inl_Tables_number 134 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x, z+1/2' '-x+1/2, -y+1/2, z' 'y, -x+1/2, z+1/2' 'x, -y+1/2, -z+1/2' '-x+1/2, y, -z+1/2' 'y, x, -z' '-y+1/2, -x+1/2, -z' '-x, -y, -z' 'y-1/2, -x, -z-1/2' 'x-1/2, y-1/2, -z' '-y, x-1/2, -z-1/2' '-x, y-1/2, z-1/2' 'x-1/2, -y, z-1/2' '-y, -x, z' 'y-1/2, x-1/2, z' _cell_length_a 17.7258(12) _cell_length_b 17.7258(12) _cell_length_c 12.3159(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3869.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2955 _cell_measurement_theta_min 3.054 _cell_measurement_theta_max 20.55 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.228 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1528 _exptl_absorpt_coefficient_mu 1.167 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6199 _exptl_absorpt_correction_T_max 0.7446 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type APEXII-FR591 _diffrn_measurement_method \w+\f _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 15049 _diffrn_reflns_av_R_equivalents 0.0571 _diffrn_reflns_av_sigmaI/netI 0.0255 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 20.78 _reflns_number_total 1073 _reflns_number_gt 845 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX (Bruker-Nonius, 2003)' _computing_cell_refinement 'SAINT (Bruker-Nonius, 2003)' _computing_data_reduction 'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEP-3 (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.1 (CCDC, 2005)' _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. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.004 0.486 0.006 1259 623 ' ' 2 0.250 0.250 0.000 38 25 ' ' 3 0.750 0.750 0.000 38 24 ' ' 4 0.250 0.250 0.500 38 24 ' ' 5 0.750 0.750 0.500 38 25 ' ' _platon_squeeze_details ; ; _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^)+(0.1587P)^2^+4.3912P] 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 1073 _refine_ls_number_parameters 96 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0925 _refine_ls_R_factor_gt 0.0776 _refine_ls_wR_factor_ref 0.2292 _refine_ls_wR_factor_gt 0.2181 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_restrained_S_all 1.096 _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 0.53245(8) 0.7500 0.2500 0.0451(8) Uani 1 2 d S . . Cl1 Cl 0.62113(17) 0.65868(18) 0.3130(2) 0.1132(13) Uani 1 1 d . . . N1 N 0.4444(3) 0.8329(3) 0.2252(4) 0.0407(16) Uani 1 1 d . . . C1 C 0.4045(4) 0.8501(4) 0.1366(5) 0.0456(19) Uani 1 1 d . . . H1 H 0.4144 0.8235 0.0712 0.055 Uiso 1 1 calc R . . N2 N 0.5221(3) 0.8007(4) 0.4071(4) 0.0456(17) Uani 1 1 d . . . C2 C 0.4282(4) 0.8724(4) 0.3159(5) 0.0393(18) Uani 1 1 d . . . C3 C 0.4711(4) 0.8565(4) 0.4125(5) 0.041(2) Uani 1 1 d . . . C4 C 0.4579(4) 0.8992(4) 0.5089(6) 0.047(2) Uani 1 1 d . . . C5 C 0.5023(5) 0.8806(5) 0.5991(5) 0.057(2) Uani 1 1 d . . . H5 H 0.4961 0.9073 0.6654 0.068 Uiso 1 1 calc R . . C6 C 0.5543(5) 0.8241(5) 0.5917(6) 0.063(2) Uani 1 1 d . . . H6 H 0.5846 0.8122 0.6530 0.076 Uiso 1 1 calc R . . C7 C 0.5637(4) 0.7839(5) 0.4961(6) 0.055(2) Uani 1 1 d . . . H7 H 0.5996 0.7442 0.4929 0.066 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 0.0441(11) 0.0590(11) 0.0324(11) -0.0076(6) 0.000 0.000 Cl1 0.118(2) 0.136(3) 0.086(2) -0.0331(19) -0.0024(17) -0.0022(19) N1 0.052(4) 0.039(3) 0.031(4) 0.000(3) 0.003(3) -0.007(3) C1 0.057(4) 0.057(4) 0.022(4) -0.004(3) 0.000(3) -0.001(3) N2 0.038(4) 0.072(5) 0.026(3) -0.002(3) -0.005(3) 0.002(3) C2 0.050(4) 0.048(4) 0.020(4) -0.002(3) 0.000(3) -0.010(3) C3 0.045(5) 0.054(5) 0.023(4) 0.001(3) 0.005(3) -0.009(4) C4 0.051(4) 0.047(5) 0.045(5) 0.006(4) 0.002(4) -0.007(3) C5 0.085(6) 0.067(6) 0.018(4) 0.000(4) -0.005(4) 0.004(5) C6 0.067(6) 0.090(7) 0.034(5) -0.001(5) -0.016(4) 0.001(5) C7 0.051(5) 0.076(5) 0.038(5) -0.007(4) -0.002(4) 0.008(4) _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 N2 2.141(5) 5_565 ? Co1 N2 2.141(5) . ? Co1 N1 2.166(6) 5_565 ? Co1 N1 2.166(6) . ? Co1 Cl1 2.386(3) . ? Co1 Cl1 2.386(3) 5_565 ? N1 C1 1.335(8) . ? N1 C2 1.349(9) . ? C1 C1 1.363(14) 16_565 ? C1 H1 0.9500 . ? N2 C3 1.342(9) . ? N2 C7 1.353(9) . ? C2 C2 1.399(13) 16_565 ? C2 C3 1.440(10) . ? C3 C4 1.426(10) . ? C4 C5 1.401(10) . ? C4 C4 1.472(14) 16_565 ? C5 C6 1.365(11) . ? C5 H5 0.9500 . ? C6 C7 1.386(11) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? 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 N2 Co1 N2 170.2(3) 5_565 . ? N2 Co1 N1 77.3(2) 5_565 5_565 ? N2 Co1 N1 95.5(2) . 5_565 ? N2 Co1 N1 95.5(2) 5_565 . ? N2 Co1 N1 77.3(2) . . ? N1 Co1 N1 87.8(3) 5_565 . ? N2 Co1 Cl1 93.75(17) 5_565 . ? N2 Co1 Cl1 92.70(19) . . ? N1 Co1 Cl1 88.20(15) 5_565 . ? N1 Co1 Cl1 168.84(15) . . ? N2 Co1 Cl1 92.70(19) 5_565 5_565 ? N2 Co1 Cl1 93.75(17) . 5_565 ? N1 Co1 Cl1 168.84(15) 5_565 5_565 ? N1 Co1 Cl1 88.20(15) . 5_565 ? Cl1 Co1 Cl1 97.59(15) . 5_565 ? C1 N1 C2 116.5(6) . . ? C1 N1 Co1 130.7(4) . . ? C2 N1 Co1 112.8(5) . . ? N1 C1 C1 122.4(4) . 16_565 ? N1 C1 H1 118.8 . . ? C1 C1 H1 118.8 16_565 . ? C3 N2 C7 119.2(6) . . ? C3 N2 Co1 114.3(4) . . ? C7 N2 Co1 126.4(5) . . ? N1 C2 C2 121.1(4) . 16_565 ? N1 C2 C3 118.1(6) . . ? C2 C2 C3 120.8(4) 16_565 . ? N2 C3 C4 122.9(6) . . ? N2 C3 C2 117.3(6) . . ? C4 C3 C2 119.8(7) . . ? C5 C4 C3 116.3(7) . . ? C5 C4 C4 124.3(5) . 16_565 ? C3 C4 C4 119.4(4) . 16_565 ? C6 C5 C4 120.0(7) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C7 120.9(7) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? N2 C7 C6 120.7(8) . . ? N2 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? 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 N2 Co1 N1 C1 -6.4(6) 5_565 . . . ? N2 Co1 N1 C1 -179.6(6) . . . . ? N1 Co1 N1 C1 -83.5(6) 5_565 . . . ? Cl1 Co1 N1 C1 -152.3(7) . . . . ? Cl1 Co1 N1 C1 86.1(6) 5_565 . . . ? N2 Co1 N1 C2 173.1(4) 5_565 . . . ? N2 Co1 N1 C2 -0.1(4) . . . . ? N1 Co1 N1 C2 96.1(4) 5_565 . . . ? Cl1 Co1 N1 C2 27.2(11) . . . . ? Cl1 Co1 N1 C2 -94.3(4) 5_565 . . . ? C2 N1 C1 C1 -0.1(6) . . . 16_565 ? Co1 N1 C1 C1 179.5(2) . . . 16_565 ? N2 Co1 N2 C3 -45.3(4) 5_565 . . . ? N1 Co1 N2 C3 -88.0(5) 5_565 . . . ? N1 Co1 N2 C3 -1.5(4) . . . . ? Cl1 Co1 N2 C3 -176.4(5) . . . . ? Cl1 Co1 N2 C3 85.8(5) 5_565 . . . ? N2 Co1 N2 C7 137.8(6) 5_565 . . . ? N1 Co1 N2 C7 95.2(6) 5_565 . . . ? N1 Co1 N2 C7 -178.4(7) . . . . ? Cl1 Co1 N2 C7 6.7(6) . . . . ? Cl1 Co1 N2 C7 -91.1(6) 5_565 . . . ? C1 N1 C2 C2 0.1(6) . . . 16_565 ? Co1 N1 C2 C2 -179.6(5) . . . 16_565 ? C1 N1 C2 C3 -178.8(6) . . . . ? Co1 N1 C2 C3 1.6(7) . . . . ? C7 N2 C3 C4 -0.5(10) . . . . ? Co1 N2 C3 C4 -177.6(5) . . . . ? C7 N2 C3 C2 180.0(6) . . . . ? Co1 N2 C3 C2 2.8(7) . . . . ? N1 C2 C3 N2 -3.0(9) . . . . ? C2 C2 C3 N2 178.1(4) 16_565 . . . ? N1 C2 C3 C4 177.5(6) . . . . ? C2 C2 C3 C4 -1.4(7) 16_565 . . . ? N2 C3 C4 C5 1.0(10) . . . . ? C2 C3 C4 C5 -179.5(6) . . . . ? N2 C3 C4 C4 -178.1(5) . . . 16_565 ? C2 C3 C4 C4 1.4(7) . . . 16_565 ? C3 C4 C5 C6 -0.4(11) . . . . ? C4 C4 C5 C6 178.7(6) 16_565 . . . ? C4 C5 C6 C7 -0.6(13) . . . . ? C3 N2 C7 C6 -0.5(12) . . . . ? Co1 N2 C7 C6 176.2(6) . . . . ? C5 C6 C7 N2 1.1(13) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 20.78 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.450 _refine_diff_density_min -0.572 _refine_diff_density_rms 0.134 data_fl90 _database_code_depnum_ccdc_archive 'CCDC 846869' #TrackingRef '- feng dalton final.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C63 H34 Co4 N23 O1 S7, (Cl O4), 4(C2 H3 N), 4.5(H2 O) ; _chemical_formula_sum 'C71 H55 Cl Co4 N27 O9.50 S7' _chemical_formula_weight 1934.01 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' S S 0.1246 0.1234 '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' Cl Cl 0.1484 0.1585 '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/n _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Inl_Tables_number 14 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 17.445(2) _cell_length_b 25.389(3) _cell_length_c 18.285(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.097(7) _cell_angle_gamma 90.00 _cell_volume 8098.7(18) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9583 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 29.03 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.338 _exptl_crystal_size_mid 0.323 _exptl_crystal_size_min 0.057 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3932 _exptl_absorpt_coefficient_mu 1.093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6451 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type APEXII-FR591 _diffrn_measurement_method \w+\f _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 201303 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 29.19 _reflns_number_total 21719 _reflns_number_gt 16146 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX (Bruker-Nonius, 2003)' _computing_cell_refinement 'SAINT (Bruker-Nonius, 2003)' _computing_data_reduction 'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEP-3 (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.1 (CCDC, 2005)' _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^)+(0.0791P)^2^+23.8537P] 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 21719 _refine_ls_number_parameters 1117 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0817 _refine_ls_R_factor_gt 0.0553 _refine_ls_wR_factor_ref 0.1697 _refine_ls_wR_factor_gt 0.1455 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.002 _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 0.5219(2) 0.71001(13) 1.30798(19) 0.0237(7) Uani 1 1 d . . . H1 H 0.5538 0.6806 1.2980 0.028 Uiso 1 1 calc R . . C4 C 0.4676(4) 0.93908(19) 1.5344(3) 0.0631(17) Uani 1 1 d . . . C6 C 0.6206(3) 0.91896(19) 1.3599(3) 0.0316(10) Uani 0.75 1 d P A 1 C11 C 0.6570(9) 0.9173(6) 1.3169(9) 0.0316(10) Uani 0.25 1 d P A 2 C7 C 0.3416(3) 1.0857(2) 1.2031(4) 0.0627(15) Uani 1 1 d . . . C8 C 0.09778(19) 0.91143(13) 0.88087(18) 0.0235(6) Uani 1 1 d . . . C9 C 0.56887(18) 0.83587(13) 1.09303(18) 0.0217(6) Uani 1 1 d . . . C12 C 0.4974(6) 0.9625(3) 1.6055(4) 0.097(3) Uani 1 1 d . . . H12A H 0.4973 0.9354 1.6437 0.146 Uiso 1 1 calc R . . H12B H 0.4643 0.9918 1.6204 0.146 Uiso 1 1 calc R . . H12C H 0.5497 0.9755 1.5983 0.146 Uiso 1 1 calc R . . C16 C 0.1507(3) 1.0345(2) 1.2464(2) 0.0419(10) Uani 1 1 d . . . C17 C 0.35344(17) 0.74986(11) 1.42412(16) 0.0164(5) Uani 1 1 d . . . C18 C 0.38751(16) 0.99769(12) 1.01788(16) 0.0157(5) Uani 1 1 d . . . C19 C 0.10821(18) 0.81865(12) 1.35057(17) 0.0196(6) Uani 1 1 d . . . H19 H 0.1350 0.7871 1.3621 0.023 Uiso 1 1 calc R . . C21 C 0.40752(16) 0.90715(11) 1.10968(15) 0.0140(5) Uani 1 1 d . . . C22 C 0.33499(18) 0.81774(12) 1.07304(17) 0.0186(6) Uani 1 1 d . . . H22 H 0.3108 0.7853 1.0613 0.022 Uiso 1 1 calc R . . C23 C 0.35918(16) 0.90466(11) 1.04891(15) 0.0139(5) Uani 1 1 d . . . C24 C 0.08928(18) 0.95213(12) 1.41786(17) 0.0183(6) Uani 1 1 d . . . C25 C 0.1364(3) 1.09220(19) 1.2473(3) 0.0453(10) Uani 1 1 d . . . H25A H 0.1352 1.1055 1.1971 0.068 Uiso 1 1 calc R . . H25B H 0.1775 1.1098 1.2746 0.068 Uiso 1 1 calc R . . H25C H 0.0871 1.0993 1.2710 0.068 Uiso 1 1 calc R . . C26 C 0.3311(3) 1.1260(2) 1.1484(3) 0.0568(13) Uani 1 1 d . . . H26A H 0.3787 1.1462 1.1430 0.085 Uiso 1 1 calc R . . H26B H 0.2896 1.1497 1.1634 0.085 Uiso 1 1 calc R . . H26C H 0.3179 1.1096 1.1016 0.085 Uiso 1 1 calc R . . C27 C 0.01996(18) 0.74689(12) 1.04834(17) 0.0190(6) Uani 1 1 d . . . C28 C 0.43897(17) 1.00026(12) 1.08128(16) 0.0166(5) Uani 1 1 d . . . C30 C 0.0490(2) 0.83191(13) 1.57996(18) 0.0227(6) Uani 1 1 d . . . C31 C 0.36736(19) 0.93197(12) 1.32384(17) 0.0202(6) Uani 1 1 d . . . H31 H 0.3793 0.9638 1.2990 0.024 Uiso 1 1 calc R . . C32 C 0.32928(17) 0.84383(11) 1.39639(15) 0.0150(5) Uani 1 1 d . . . C33 C 0.30540(19) 0.93104(12) 1.37262(17) 0.0206(6) Uani 1 1 d . . . H33 H 0.2764 0.9623 1.3801 0.025 Uiso 1 1 calc R . . C34 C 0.43487(17) 0.79721(11) 1.33524(15) 0.0153(5) Uani 1 1 d . . . C35 C 0.00463(17) 0.79296(12) 1.08818(16) 0.0166(5) Uani 1 1 d . . . C36 C 0.07717(18) 0.92599(12) 1.10398(17) 0.0196(6) Uani 1 1 d . . . H36 H 0.0645 0.9583 1.1274 0.024 Uiso 1 1 calc R . . C38 C 0.44805(16) 0.95571(11) 1.12645(15) 0.0143(5) Uani 1 1 d . . . C39 C 0.05714(19) 0.81908(12) 1.29012(17) 0.0204(6) Uani 1 1 d . . . H39 H 0.0515 0.7882 1.2613 0.024 Uiso 1 1 calc R . . C40 C 0.34846(16) 0.95035(11) 1.00264(16) 0.0145(5) Uani 1 1 d . . . C42 C 0.07893(17) 0.90508(11) 1.37398(16) 0.0156(5) Uani 1 1 d . . . C43 C 0.41767(17) 0.75032(11) 1.37264(16) 0.0164(5) Uani 1 1 d . . . C44 C -0.01073(19) 0.99682(13) 1.34353(17) 0.0218(6) Uani 1 1 d . . . C45 C -0.01718(17) 0.95190(12) 1.29921(17) 0.0182(6) Uani 1 1 d . . . C48 C 0.13036(17) 0.79066(12) 0.98961(16) 0.0170(6) Uani 1 1 d . . . C51 C 0.04549(19) 0.99767(13) 1.40294(18) 0.0220(6) Uani 1 1 d . . . C52 C 0.53386(18) 0.99792(12) 1.20276(17) 0.0198(6) Uani 1 1 d . . . H52 H 0.5668 0.9974 1.2442 0.024 Uiso 1 1 calc R . . C53 C 0.05188(17) 0.83947(12) 1.07812(16) 0.0160(5) Uani 1 1 d . . . C54 C 0.38325(17) 0.82038(12) 1.13493(17) 0.0179(6) Uani 1 1 d . . . H54 H 0.3907 0.7897 1.1639 0.021 Uiso 1 1 calc R . . C55 C 0.02765(17) 0.90534(12) 1.31507(16) 0.0167(5) Uani 1 1 d . . . C56 C 0.08351(18) 0.74594(12) 0.99658(17) 0.0192(6) Uani 1 1 d . . . C57 C 0.11416(16) 0.83777(12) 1.03143(16) 0.0156(5) Uani 1 1 d . . . C60 C -0.15269(18) 0.91846(13) 1.04135(19) 0.0220(6) Uani 1 1 d . . . C61 C 0.31005(17) 0.79565(11) 1.43483(15) 0.0155(5) Uani 1 1 d . . . C64 C 0.22952(19) 0.75426(13) 1.51693(17) 0.0212(6) Uani 1 1 d . . . H64 H 0.1866 0.7554 1.5488 0.025 Uiso 1 1 calc R . . C68 C 0.3890(2) 0.82475(13) 0.84850(18) 0.0238(6) Uani 1 1 d . . . C69 C 0.29153(17) 0.98438(13) 0.89872(17) 0.0195(6) Uani 1 1 d . . . H69 H 0.2590 0.9800 0.8574 0.023 Uiso 1 1 calc R . . C75 C 0.48144(18) 1.04586(12) 1.10096(18) 0.0198(6) Uani 1 1 d . . . H75 H 0.4779 1.0769 1.0722 0.024 Uiso 1 1 calc R . . C78 C 0.2054(2) 0.75169(14) 0.90113(19) 0.0253(7) Uani 1 1 d . . . H78 H 0.2480 0.7531 0.8688 0.030 Uiso 1 1 calc R . . C79 C 0.33222(19) 0.70457(12) 1.46424(18) 0.0218(6) Uani 1 1 d . . . H79 H 0.3605 0.6728 1.4594 0.026 Uiso 1 1 calc R . . C80 C 0.37617(18) 1.03998(12) 0.96840(17) 0.0198(6) Uani 1 1 d . . . H80 H 0.4010 1.0728 0.9762 0.024 Uiso 1 1 calc R . . C81 C 0.32847(18) 1.03282(13) 0.90861(18) 0.0218(6) Uani 1 1 d . . . H81 H 0.3209 1.0606 0.8745 0.026 Uiso 1 1 calc R . . C82 C -0.09627(19) 0.75488(13) 1.14939(18) 0.0235(6) Uani 1 1 d . . . H82 H -0.1361 0.7572 1.1846 0.028 Uiso 1 1 calc R . . C83 C 0.1003(2) 0.70252(13) 0.9505(2) 0.0266(7) Uani 1 1 d . . . H83 H 0.0702 0.6714 0.9527 0.032 Uiso 1 1 calc R . . C85 C 0.1536(2) 0.99179(14) 1.51374(19) 0.0276(7) Uani 1 1 d . . . H85 H 0.1903 0.9903 1.5521 0.033 Uiso 1 1 calc R . . C86 C -0.1130(2) 0.98853(15) 1.22864(19) 0.0276(7) Uani 1 1 d . . . H86 H -0.1470 0.9866 1.1881 0.033 Uiso 1 1 calc R . . C88 C 0.52779(19) 1.04472(13) 1.16204(18) 0.0224(6) Uani 1 1 d . . . H88 H 0.5554 1.0753 1.1765 0.027 Uiso 1 1 calc R . . C89 C 0.0598(2) 1.04201(14) 1.4474(2) 0.0319(8) Uani 1 1 d . . . H89 H 0.0326 1.0739 1.4392 0.038 Uiso 1 1 calc R . . C90 C -0.0854(2) 0.70707(14) 1.1121(2) 0.0282(7) Uani 1 1 d . . . H90 H -0.1176 0.6777 1.1221 0.034 Uiso 1 1 calc R . . C91 C 0.28445(19) 0.90736(14) 1.63117(18) 0.0233(6) Uani 1 1 d . . . C92 C 0.53343(18) 0.75792(13) 1.27150(18) 0.0209(6) Uani 1 1 d . . . H92 H 0.5724 0.7597 1.2353 0.025 Uiso 1 1 calc R . . C94 C 0.39049(17) 0.84464(11) 1.34803(15) 0.0145(5) Uani 1 1 d . . . C97 C 0.2701(2) 0.70717(13) 1.51031(19) 0.0251(7) Uani 1 1 d . . . H97 H 0.2550 0.6771 1.5375 0.030 Uiso 1 1 calc R . . C98 C 0.46376(19) 0.70615(12) 1.35851(18) 0.0216(6) Uani 1 1 d . . . H98 H 0.4549 0.6739 1.3836 0.026 Uiso 1 1 calc R . . C100 C -0.0283(2) 0.70310(13) 1.06133(19) 0.0256(7) Uani 1 1 d . . . H100 H -0.0211 0.6712 1.0350 0.031 Uiso 1 1 calc R . . C101 C 0.14157(19) 0.92394(12) 1.05799(18) 0.0207(6) Uani 1 1 d . . . H101 H 0.1722 0.9546 1.0521 0.025 Uiso 1 1 calc R . . C102 C -0.0622(2) 1.03850(15) 1.32908(19) 0.0293(8) Uani 1 1 d . . . H102 H -0.0611 1.0695 1.3582 0.035 Uiso 1 1 calc R . . C103 C -0.1140(2) 1.03390(15) 1.27252(19) 0.0311(8) Uani 1 1 d . . . H103 H -0.1500 1.0612 1.2633 0.037 Uiso 1 1 calc R . . C104 C 0.1606(2) 0.70601(14) 0.9029(2) 0.0305(8) Uani 1 1 d . . . H104 H 0.1720 0.6775 0.8711 0.037 Uiso 1 1 calc R . . C105 C 0.1132(3) 1.03882(15) 1.5024(2) 0.0348(9) Uani 1 1 d . . . H105 H 0.1228 1.0685 1.5328 0.042 Uiso 1 1 calc R . . N1 N 0.2447(5) 1.0569(3) 1.3929(4) 0.076(2) Uani 0.75 1 d P . . C3 C 0.3317(8) 1.1355(4) 1.3958(5) 0.106(4) Uani 0.75 1 d P . . H3A H 0.3732 1.1309 1.4315 0.160 Uiso 0.75 1 calc PR . . H3B H 0.3024 1.1672 1.4079 0.160 Uiso 0.75 1 calc PR . . H3C H 0.3536 1.1391 1.3468 0.160 Uiso 0.75 1 calc PR . . C2 C 0.2841(8) 1.0923(4) 1.3977(6) 0.097(4) Uani 0.75 1 d P . . N8 N 0.11962(15) 0.86127(10) 1.39166(14) 0.0182(5) Uani 1 1 d . . . N9 N 0.16061(14) 0.88025(10) 1.02258(14) 0.0163(5) Uani 1 1 d . . . N10 N -0.05289(15) 0.79711(10) 1.13723(14) 0.0184(5) Uani 1 1 d . . . N11 N 0.41851(14) 0.86473(10) 1.15360(13) 0.0146(5) Uani 1 1 d . . . N12 N 0.49221(15) 0.80108(10) 1.28520(14) 0.0166(5) Uani 1 1 d . . . N13 N 0.28615(15) 0.88745(10) 1.40878(14) 0.0171(5) Uani 1 1 d . . . N14 N 0.40991(15) 0.88935(10) 1.31152(13) 0.0165(5) Uani 1 1 d . . . N15 N 0.01721(14) 0.86171(10) 1.27302(14) 0.0173(5) Uani 1 1 d . . . N16 N 0.24870(15) 0.79796(10) 1.48007(14) 0.0169(5) Uani 1 1 d . . . N17 N 0.4579(3) 0.91683(15) 1.4842(2) 0.0448(9) Uani 1 1 d . . . N18 N 0.1601(3) 0.98968(19) 1.2456(3) 0.0582(11) Uani 1 1 d . . . N20 N 0.32247(14) 0.85921(10) 1.03082(14) 0.0154(5) Uani 1 1 d . . . N19 N 0.19065(15) 0.79330(11) 0.94321(14) 0.0187(5) Uani 1 1 d . . . N7 N 0.3523(4) 1.0533(2) 1.2467(4) 0.102(2) Uani 1 1 d . . . N6 N 0.03346(15) 0.88383(10) 1.11557(14) 0.0171(5) Uani 1 1 d . . . N5 N -0.06636(15) 0.94817(11) 1.24161(15) 0.0205(5) Uani 1 1 d . . . N4 N 0.10620(17) 0.84504(12) 1.55241(16) 0.0251(6) Uani 1 1 d . . . N3 N 0.25997(17) 0.89864(12) 1.57351(16) 0.0261(6) Uani 1 1 d . . . N2 N 0.30011(14) 0.94412(10) 0.94480(14) 0.0161(5) Uani 1 1 d . . . N21 N 0.33065(17) 0.83980(12) 0.87024(16) 0.0263(6) Uani 1 1 d . . . N22 N 0.58074(16) 0.84856(11) 1.15450(16) 0.0233(6) Uani 1 1 d . . . N23 N 0.14216(16) 0.94904(10) 1.47259(14) 0.0194(5) Uani 1 1 d . . . N24 N 0.49529(14) 0.95422(10) 1.18559(14) 0.0163(5) Uani 1 1 d . . . N25 N 0.16060(16) 0.89613(12) 0.86859(16) 0.0256(6) Uani 1 1 d . . . N26 N 0.5857(2) 0.90338(12) 1.30986(18) 0.0329(7) Uani 1 1 d . . . N27 N -0.13271(17) 0.90229(12) 1.09858(17) 0.0265(6) Uani 1 1 d . . . O3 O 0.2924(5) 0.7184(3) 1.2092(4) 0.0425(6) Uani 0.50 1 d P B 1 O4 O 0.1754(4) 0.7229(3) 1.2653(4) 0.0425(6) Uani 0.50 1 d P B 1 O5 O 0.1932(5) 0.7662(3) 1.1510(5) 0.0425(6) Uani 0.50 1 d P B 1 O2 O 0.2545(2) 0.79699(17) 1.2602(2) 0.0425(6) Uani 0.75 1 d P B 1 O2A O 0.2562(8) 0.7577(5) 1.2748(7) 0.0425(6) Uani 0.25 1 d P B 2 O3A O 0.2895(10) 0.7197(7) 1.1843(8) 0.0425(6) Uani 0.25 1 d P B 2 O4A O 0.1858(12) 0.7785(6) 1.1585(11) 0.0425(6) Uani 0.25 1 d P B 2 O5A O 0.1581(9) 0.7249(7) 1.2494(9) 0.0425(6) Uani 0.25 1 d P B 2 O3B O 0.2675(8) 0.7191(6) 1.1603(8) 0.0425(6) Uani 0.25 1 d P B 3 O4B O 0.1919(9) 0.7964(6) 1.1695(8) 0.0425(6) Uani 0.25 1 d P B 3 O5B O 0.1462(8) 0.7157(5) 1.2169(8) 0.0425(6) Uani 0.25 1 d P B 3 O10 O -0.1080(5) 0.7795(3) 1.4573(4) 0.0507(17) Uani 0.50 1 d P C 1 O8 O -0.1648(3) 0.8680(2) 1.3868(3) 0.0652(15) Uani 0.75 1 d P D 2 O11 O -0.0945(11) 0.8227(8) 1.4108(10) 0.072(5) Uiso 0.25 1 d P E 3 N28 N -0.1973(11) 0.8234(9) 1.5173(11) 0.071(5) Uiso 0.25 1 d PD F 4 C106 C -0.144(2) 0.811(2) 1.488(2) 0.154(18) Uiso 0.25 1 d PD F 4 C107 C -0.0727(13) 0.8000(12) 1.4386(14) 0.063(6) Uiso 0.25 1 d PD F 4 H10A H -0.0868 0.8048 1.3871 0.094 Uiso 0.25 1 calc PR F 4 H10B H -0.0553 0.7637 1.4463 0.094 Uiso 0.25 1 calc PR F 4 H10C H -0.0313 0.8244 1.4514 0.094 Uiso 0.25 1 calc PR F 4 O6 O -0.27849(15) 0.79720(13) 1.20602(19) 0.0439(8) Uani 1 1 d . . . O7 O 0.1945(2) 0.81068(14) 1.71175(19) 0.0529(8) Uani 1 1 d . . . O9 O 0.2500(2) 0.89977(16) 1.1928(2) 0.0638(10) Uani 1 1 d . . . O1 O -0.15317(15) 0.84864(12) 1.24998(16) 0.0368(6) Uani 1 1 d . . . S1 S 0.47146(6) 0.80394(5) 0.81851(6) 0.0427(3) Uani 1 1 d . . . S2 S 0.01198(5) 0.93174(4) 0.90059(6) 0.02968(19) Uani 1 1 d . . . S3 S 0.54928(5) 0.82017(4) 1.00843(5) 0.02799(18) Uani 1 1 d . . . S4 S -0.03148(6) 0.81587(4) 1.61905(6) 0.0365(2) Uani 1 1 d . . . S5 S -0.18238(5) 0.93878(3) 0.96137(5) 0.02487(17) Uani 1 1 d . . . S6 S 0.31825(7) 0.91633(6) 1.71342(6) 0.0498(3) Uani 1 1 d . . . S7 S 0.67419(11) 0.94017(6) 1.42795(9) 0.0514(4) Uani 0.75 1 d P A 1 S8 S 0.7434(2) 0.93512(18) 1.3428(3) 0.0421(11) Uani 0.25 1 d P A 2 Co1 Co 0.24690(2) 0.868056(16) 0.93702(2) 0.01606(9) Uani 1 1 d . . . Co2 Co 0.19416(2) 0.873366(16) 1.48725(2) 0.01626(9) Uani 1 1 d . . . Co3 Co 0.50538(2) 0.877920(16) 1.23697(2) 0.01504(9) Uani 1 1 d . A . Co4 Co -0.06641(2) 0.874754(17) 1.18386(2) 0.01786(10) Uani 1 1 d . . . Cl1 Cl 0.22423(6) 0.75066(4) 1.21611(6) 0.0394(2) 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 0.0278(16) 0.0154(14) 0.0278(16) 0.0034(12) 0.0011(13) 0.0072(12) C4 0.113(5) 0.033(2) 0.043(3) -0.001(2) 0.029(3) -0.022(3) C6 0.036(3) 0.023(2) 0.036(3) 0.0094(19) -0.0123(19) -0.0050(19) C11 0.036(3) 0.023(2) 0.036(3) 0.0094(19) -0.0123(19) -0.0050(19) C7 0.057(3) 0.045(3) 0.087(4) -0.001(3) 0.030(3) -0.003(2) C8 0.0242(16) 0.0210(15) 0.0252(16) 0.0015(12) -0.0074(12) -0.0047(13) C9 0.0195(14) 0.0177(14) 0.0279(16) 0.0069(12) 0.0016(12) 0.0022(12) C12 0.170(9) 0.060(4) 0.061(4) -0.012(3) -0.014(5) -0.010(5) C16 0.034(2) 0.050(3) 0.041(2) -0.0026(19) 0.0019(17) 0.0076(19) C17 0.0192(14) 0.0129(13) 0.0170(13) 0.0028(10) -0.0022(11) -0.0004(11) C18 0.0141(13) 0.0150(13) 0.0181(13) 0.0039(10) -0.0010(10) 0.0009(11) C19 0.0224(15) 0.0145(13) 0.0218(14) 0.0000(11) -0.0046(12) 0.0034(11) C21 0.0127(12) 0.0131(12) 0.0162(13) 0.0028(10) -0.0003(10) -0.0005(10) C22 0.0186(14) 0.0151(13) 0.0220(14) 0.0025(11) -0.0021(11) -0.0027(11) C23 0.0103(12) 0.0150(13) 0.0164(13) 0.0030(10) -0.0014(10) -0.0011(10) C24 0.0199(14) 0.0157(13) 0.0191(14) -0.0014(11) 0.0036(11) 0.0017(11) C25 0.044(2) 0.047(3) 0.045(2) -0.006(2) -0.0036(19) 0.003(2) C26 0.052(3) 0.061(3) 0.057(3) -0.008(3) 0.000(2) -0.001(3) C27 0.0186(14) 0.0169(14) 0.0215(14) 0.0007(11) -0.0052(11) -0.0041(11) C28 0.0168(13) 0.0150(13) 0.0181(13) 0.0033(11) -0.0011(11) -0.0005(11) C30 0.0306(17) 0.0173(14) 0.0203(14) 0.0010(11) 0.0015(12) 0.0030(13) C31 0.0268(16) 0.0124(13) 0.0212(14) 0.0051(11) -0.0001(12) 0.0002(12) C32 0.0183(13) 0.0124(12) 0.0142(12) 0.0003(10) -0.0041(10) 0.0007(10) C33 0.0252(15) 0.0139(13) 0.0228(15) 0.0022(11) -0.0004(12) 0.0045(12) C34 0.0170(13) 0.0139(13) 0.0149(12) 0.0024(10) -0.0036(10) 0.0016(11) C35 0.0145(13) 0.0174(14) 0.0179(13) 0.0024(11) -0.0047(10) -0.0047(11) C36 0.0210(14) 0.0151(13) 0.0228(15) -0.0022(11) -0.0013(12) -0.0023(11) C38 0.0141(13) 0.0137(13) 0.0151(12) 0.0021(10) 0.0004(10) -0.0014(10) C39 0.0237(15) 0.0152(13) 0.0222(15) -0.0016(11) -0.0042(12) -0.0005(12) C40 0.0105(12) 0.0160(13) 0.0170(13) 0.0039(10) -0.0012(10) -0.0006(10) C42 0.0154(13) 0.0149(13) 0.0165(13) -0.0017(10) 0.0024(10) 0.0016(11) C43 0.0177(14) 0.0133(13) 0.0181(13) 0.0025(10) -0.0034(11) 0.0009(11) C44 0.0256(16) 0.0200(15) 0.0200(14) -0.0005(12) 0.0038(12) 0.0075(12) C45 0.0158(13) 0.0205(14) 0.0184(13) 0.0011(11) 0.0026(11) 0.0043(11) C48 0.0162(13) 0.0163(13) 0.0186(13) -0.0014(11) -0.0046(11) -0.0013(11) C51 0.0263(16) 0.0172(14) 0.0225(15) -0.0015(12) 0.0010(12) 0.0058(12) C52 0.0220(15) 0.0181(14) 0.0193(14) 0.0014(11) -0.0029(11) -0.0051(12) C53 0.0153(13) 0.0160(13) 0.0166(13) 0.0020(10) -0.0035(10) -0.0030(11) C54 0.0167(13) 0.0167(13) 0.0204(14) 0.0054(11) -0.0014(11) -0.0025(11) C55 0.0150(13) 0.0168(13) 0.0182(13) 0.0012(11) 0.0010(10) 0.0013(11) C56 0.0184(14) 0.0163(14) 0.0230(14) -0.0027(11) -0.0036(11) -0.0021(11) C57 0.0146(13) 0.0156(13) 0.0166(13) -0.0001(10) -0.0044(10) -0.0031(11) C60 0.0187(14) 0.0179(14) 0.0295(16) -0.0035(12) -0.0039(12) 0.0000(12) C61 0.0174(13) 0.0143(13) 0.0146(13) 0.0026(10) -0.0025(10) -0.0008(11) C64 0.0225(15) 0.0200(15) 0.0210(14) 0.0049(12) 0.0006(12) -0.0031(12) C68 0.0275(17) 0.0213(15) 0.0226(15) -0.0032(12) -0.0016(13) -0.0012(13) C69 0.0144(13) 0.0253(15) 0.0189(14) 0.0078(12) -0.0026(11) 0.0017(12) C75 0.0211(15) 0.0139(13) 0.0245(15) 0.0028(11) -0.0003(12) -0.0022(11) C78 0.0231(16) 0.0254(16) 0.0273(16) -0.0066(13) 0.0011(13) -0.0030(13) C79 0.0247(16) 0.0132(13) 0.0275(16) 0.0060(12) 0.0003(12) 0.0023(12) C80 0.0182(14) 0.0163(14) 0.0250(15) 0.0063(12) 0.0001(12) 0.0001(11) C81 0.0210(15) 0.0216(15) 0.0227(15) 0.0096(12) -0.0025(12) 0.0013(12) C82 0.0202(15) 0.0242(16) 0.0259(16) 0.0047(13) 0.0001(12) -0.0051(13) C83 0.0262(17) 0.0186(15) 0.0349(18) -0.0069(13) -0.0034(14) -0.0049(13) C85 0.0345(19) 0.0243(17) 0.0241(16) -0.0060(13) -0.0050(14) 0.0019(14) C86 0.0265(17) 0.0324(18) 0.0240(16) 0.0022(14) -0.0030(13) 0.0117(14) C88 0.0258(16) 0.0168(14) 0.0248(15) 0.0004(12) -0.0027(12) -0.0062(12) C89 0.044(2) 0.0187(16) 0.0331(19) -0.0057(14) -0.0032(16) 0.0115(15) C90 0.0279(17) 0.0215(16) 0.0352(18) 0.0054(14) -0.0027(14) -0.0106(14) C91 0.0199(15) 0.0256(16) 0.0245(16) -0.0009(13) -0.0016(12) 0.0019(13) C92 0.0185(14) 0.0194(14) 0.0249(15) 0.0043(12) 0.0012(12) 0.0040(12) C94 0.0188(13) 0.0111(12) 0.0134(12) 0.0023(10) -0.0036(10) -0.0005(10) C97 0.0292(17) 0.0174(15) 0.0287(16) 0.0081(12) 0.0010(13) -0.0026(13) C98 0.0255(16) 0.0148(14) 0.0245(15) 0.0043(12) 0.0005(12) 0.0027(12) C100 0.0290(17) 0.0174(15) 0.0305(17) 0.0001(13) -0.0058(14) -0.0082(13) C101 0.0227(15) 0.0153(14) 0.0240(15) 0.0001(11) -0.0007(12) -0.0042(12) C102 0.037(2) 0.0267(17) 0.0242(16) -0.0014(13) 0.0022(14) 0.0147(15) C103 0.0353(19) 0.0337(19) 0.0243(16) 0.0037(14) 0.0010(14) 0.0202(16) C104 0.0334(19) 0.0237(17) 0.0343(19) -0.0131(14) 0.0011(15) -0.0036(14) C105 0.052(2) 0.0210(17) 0.0312(18) -0.0111(14) -0.0056(17) 0.0050(16) N1 0.109(6) 0.065(4) 0.054(4) 0.000(3) 0.009(4) 0.018(4) C3 0.200(13) 0.056(5) 0.064(5) -0.009(4) -0.046(7) -0.026(7) C2 0.154(11) 0.063(6) 0.074(6) 0.001(5) -0.004(6) -0.044(7) N8 0.0186(12) 0.0165(12) 0.0194(12) 0.0004(10) -0.0009(10) 0.0017(10) N9 0.0140(11) 0.0159(11) 0.0189(12) 0.0006(9) -0.0013(9) -0.0028(9) N10 0.0160(12) 0.0194(12) 0.0197(12) 0.0036(10) -0.0038(9) -0.0029(10) N11 0.0134(11) 0.0134(11) 0.0171(11) 0.0025(9) -0.0009(9) -0.0006(9) N12 0.0170(12) 0.0158(11) 0.0171(11) 0.0033(9) -0.0016(9) 0.0015(9) N13 0.0204(12) 0.0136(11) 0.0172(11) 0.0010(9) -0.0037(10) 0.0010(10) N14 0.0203(12) 0.0133(11) 0.0159(11) 0.0043(9) -0.0016(9) 0.0001(10) N15 0.0146(11) 0.0185(12) 0.0186(12) 0.0008(10) -0.0010(9) 0.0001(10) N16 0.0186(12) 0.0158(12) 0.0164(11) 0.0026(9) -0.0022(9) -0.0004(10) N17 0.065(3) 0.0327(18) 0.0363(19) -0.0004(15) -0.0103(17) -0.0092(18) N18 0.053(3) 0.052(3) 0.070(3) 0.001(2) 0.010(2) 0.008(2) N20 0.0134(11) 0.0153(11) 0.0175(11) 0.0012(9) -0.0008(9) -0.0030(9) N19 0.0171(12) 0.0198(12) 0.0191(12) -0.0032(10) -0.0029(9) -0.0018(10) N7 0.104(5) 0.067(4) 0.136(6) 0.047(4) 0.057(4) 0.026(3) N6 0.0169(12) 0.0151(11) 0.0192(12) 0.0003(9) -0.0006(9) -0.0006(9) N5 0.0182(12) 0.0227(13) 0.0205(12) 0.0026(10) 0.0002(10) 0.0047(10) N4 0.0263(14) 0.0238(14) 0.0252(14) -0.0024(11) 0.0037(11) 0.0006(12) N3 0.0296(15) 0.0253(14) 0.0233(14) -0.0011(11) -0.0073(11) -0.0008(12) N2 0.0121(11) 0.0196(12) 0.0166(11) 0.0047(9) -0.0021(9) -0.0007(9) N21 0.0242(14) 0.0288(15) 0.0259(14) 0.0017(12) 0.0046(11) -0.0007(12) N22 0.0189(13) 0.0231(14) 0.0279(14) 0.0076(11) 0.0019(11) 0.0013(11) N23 0.0238(13) 0.0160(12) 0.0184(12) -0.0030(10) -0.0002(10) 0.0016(10) N24 0.0167(12) 0.0149(11) 0.0172(11) 0.0020(9) -0.0015(9) -0.0023(9) N25 0.0224(14) 0.0278(15) 0.0266(14) 0.0056(11) -0.0104(11) -0.0048(12) N26 0.0391(17) 0.0208(14) 0.0388(17) 0.0067(12) -0.0231(14) -0.0038(13) N27 0.0230(14) 0.0265(15) 0.0301(15) -0.0012(12) -0.0059(11) 0.0026(12) O3 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O4 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O5 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O2 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O2A 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O3A 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O4A 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O5A 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O3B 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O4B 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O5B 0.0452(13) 0.0415(12) 0.0409(14) -0.0022(12) -0.0033(11) -0.0022(11) O10 0.063(4) 0.042(4) 0.047(4) -0.010(3) -0.018(3) -0.007(3) O8 0.079(4) 0.071(3) 0.046(3) -0.020(2) 0.004(2) -0.024(3) O6 0.0190(13) 0.0433(17) 0.069(2) 0.0051(15) -0.0081(13) -0.0006(12) O7 0.065(2) 0.0402(18) 0.053(2) 0.0060(15) 0.0051(17) -0.0069(16) O9 0.060(2) 0.057(2) 0.075(3) -0.008(2) 0.006(2) 0.0096(19) O1 0.0257(13) 0.0470(17) 0.0379(15) -0.0014(13) 0.0089(11) -0.0104(12) S1 0.0293(5) 0.0501(6) 0.0486(6) -0.0234(5) 0.0007(4) 0.0121(4) S2 0.0230(4) 0.0241(4) 0.0419(5) -0.0003(4) -0.0045(4) 0.0011(3) S3 0.0336(5) 0.0247(4) 0.0257(4) 0.0014(3) 0.0021(3) 0.0016(3) S4 0.0360(5) 0.0273(5) 0.0462(6) 0.0051(4) 0.0172(4) -0.0004(4) S5 0.0294(4) 0.0187(4) 0.0265(4) 0.0002(3) -0.0046(3) 0.0021(3) S6 0.0417(6) 0.0814(9) 0.0263(5) -0.0151(5) -0.0168(4) 0.0136(6) S7 0.0646(10) 0.0403(8) 0.0493(9) 0.0045(7) -0.0336(8) -0.0155(7) S8 0.0138(15) 0.043(2) 0.070(3) -0.037(2) -0.0006(16) -0.0053(15) Co1 0.01366(18) 0.0189(2) 0.01563(19) 0.00078(15) -0.00173(14) -0.00218(15) Co2 0.0180(2) 0.01613(19) 0.01470(19) -0.00029(14) -0.00173(15) 0.00073(15) Co3 0.01488(19) 0.01450(19) 0.01572(19) 0.00335(14) -0.00302(14) -0.00120(14) Co4 0.01315(19) 0.0215(2) 0.0189(2) 0.00134(15) -0.00095(15) -0.00047(15) Cl1 0.0378(5) 0.0343(5) 0.0463(6) 0.0068(4) 0.0129(4) 0.0026(4) _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 C98 1.377(5) . ? C1 C92 1.402(4) . ? C1 H1 0.9500 . ? C4 N17 1.091(6) . ? C4 C12 1.520(9) . ? C6 N26 1.168(6) . ? C6 S7 1.645(5) . ? C11 N26 1.299(16) . ? C11 S8 1.643(16) . ? C7 N7 1.161(8) . ? C7 C26 1.443(8) . ? C8 N25 1.184(5) . ? C8 S2 1.624(4) . ? C9 N22 1.187(4) . ? C9 S3 1.633(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C16 N18 1.150(6) . ? C16 C25 1.486(7) . ? C17 C61 1.401(4) . ? C17 C79 1.414(4) . ? C17 C43 1.465(4) . ? C18 C40 1.409(4) . ? C18 C80 1.418(4) . ? C18 C28 1.466(4) . ? C19 N8 1.332(4) . ? C19 C39 1.418(4) . ? C19 H19 0.9500 . ? C21 N11 1.357(4) . ? C21 C23 1.395(4) . ? C21 C38 1.454(4) . ? C22 N20 1.323(4) . ? C22 C54 1.411(4) . ? C22 H22 0.9500 . ? C23 N20 1.360(4) . ? C23 C40 1.448(4) . ? C24 N23 1.362(4) . ? C24 C51 1.412(4) . ? C24 C42 1.450(4) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C35 1.404(4) . ? C27 C100 1.415(4) . ? C27 C56 1.459(4) . ? C28 C38 1.409(4) . ? C28 C75 1.421(4) . ? C30 N4 1.167(5) . ? C30 S4 1.629(4) . ? C31 N14 1.332(4) . ? C31 C33 1.403(5) . ? C31 H31 0.9500 . ? C32 N13 1.358(4) . ? C32 C94 1.388(4) . ? C32 C61 1.450(4) . ? C33 N13 1.333(4) . ? C33 H33 0.9500 . ? C34 N12 1.360(4) . ? C34 C43 1.405(4) . ? C34 C94 1.451(4) . ? C35 N10 1.351(4) . ? C35 C53 1.452(4) . ? C36 N6 1.332(4) . ? C36 C101 1.406(4) . ? C36 H36 0.9500 . ? C38 N24 1.359(4) . ? C39 N15 1.324(4) . ? C39 H39 0.9500 . ? C40 N2 1.361(4) . ? C42 N8 1.358(4) . ? C42 C55 1.399(4) . ? C43 C98 1.404(4) . ? C44 C45 1.404(4) . ? C44 C102 1.412(5) . ? C44 C51 1.462(5) . ? C45 N5 1.361(4) . ? C45 C55 1.446(4) . ? C48 N19 1.354(4) . ? C48 C56 1.405(4) . ? C48 C57 1.448(4) . ? C51 C89 1.410(5) . ? C52 N24 1.335(4) . ? C52 C88 1.406(4) . ? C52 H52 0.9500 . ? C53 N6 1.357(4) . ? C53 C57 1.384(4) . ? C54 N11 1.327(4) . ? C54 H54 0.9500 . ? C55 N15 1.360(4) . ? C56 C83 1.418(4) . ? C57 N9 1.359(4) . ? C60 N27 1.177(4) . ? C60 S5 1.634(3) . ? C61 N16 1.355(4) . ? C64 N16 1.341(4) . ? C64 C97 1.395(5) . ? C64 H64 0.9500 . ? C68 N21 1.158(5) . ? C68 S1 1.628(4) . ? C69 N2 1.333(4) . ? C69 C81 1.400(5) . ? C69 H69 0.9500 . ? C75 C88 1.378(4) . ? C75 H75 0.9500 . ? C78 N19 1.332(4) . ? C78 C104 1.399(5) . ? C78 H78 0.9500 . ? C79 C97 1.375(5) . ? C79 H79 0.9500 . ? C80 C81 1.385(4) . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C82 N10 1.331(4) . ? C82 C90 1.405(5) . ? C82 H82 0.9500 . ? C83 C104 1.370(5) . ? C83 H83 0.9500 . ? C85 N23 1.335(4) . ? C85 C105 1.401(5) . ? C85 H85 0.9500 . ? C86 N5 1.329(4) . ? C86 C103 1.404(5) . ? C86 H86 0.9500 . ? C88 H88 0.9500 . ? C89 C105 1.374(6) . ? C89 H89 0.9500 . ? C90 C100 1.366(5) . ? C90 H90 0.9500 . ? C91 N3 1.158(4) . ? C91 S6 1.630(3) . ? C92 N12 1.335(4) . ? C92 H92 0.9500 . ? C94 N14 1.360(4) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? C100 H100 0.9500 . ? C101 N9 1.327(4) . ? C101 H101 0.9500 . ? C102 C103 1.377(5) . ? C102 H102 0.9500 . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? N1 C2 1.136(12) . ? C3 C2 1.375(13) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? N8 Co2 2.198(3) . ? N9 Co1 2.195(3) . ? N10 Co4 2.161(3) . ? N11 Co3 2.174(2) . ? N12 Co3 2.153(3) . ? N13 Co2 2.184(3) . ? N14 Co3 2.174(3) . ? N15 Co4 2.211(3) . ? N16 Co2 2.142(3) . ? N20 Co1 2.173(2) . ? N19 Co1 2.140(3) . ? N6 Co4 2.157(3) . ? N5 Co4 2.142(3) . ? N4 Co2 2.073(3) . ? N3 Co2 2.052(3) . ? N2 Co1 2.147(3) . ? N21 Co1 2.036(3) . ? N22 Co3 2.136(3) . ? N23 Co2 2.141(3) . ? N24 Co3 2.160(3) . ? N25 Co1 2.082(3) . ? N26 Co3 2.037(3) . ? N27 Co4 2.062(3) . ? O3 Cl1 1.450(8) . ? O4 Cl1 1.427(8) . ? O5 Cl1 1.365(10) . ? O2 Cl1 1.520(4) . ? O2A Cl1 1.221(12) . ? O3A Cl1 1.502(17) . ? O4A Cl1 1.44(2) . ? O5A Cl1 1.459(17) . ? O3B Cl1 1.503(14) . ? O4B Cl1 1.547(15) . ? O5B Cl1 1.625(14) . ? N28 C106 1.120(9) . ? C106 C107 1.564(9) . ? C107 H10A 0.9800 . ? C107 H10B 0.9800 . ? C107 H10C 0.9800 . ? O1 Co4 2.049(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 C98 C1 C92 119.2(3) . . ? C98 C1 H1 120.4 . . ? C92 C1 H1 120.4 . . ? N17 C4 C12 167.0(8) . . ? N26 C6 S7 176.8(5) . . ? N26 C11 S8 168.9(14) . . ? N7 C7 C26 178.1(7) . . ? N25 C8 S2 178.0(3) . . ? N22 C9 S3 177.5(3) . . ? C4 C12 H12A 109.5 . . ? C4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N18 C16 C25 178.6(5) . . ? C61 C17 C79 117.4(3) . . ? C61 C17 C43 119.8(3) . . ? C79 C17 C43 122.8(3) . . ? C40 C18 C80 116.9(3) . . ? C40 C18 C28 119.3(3) . . ? C80 C18 C28 123.7(3) . . ? N8 C19 C39 121.8(3) . . ? N8 C19 H19 119.1 . . ? C39 C19 H19 119.1 . . ? N11 C21 C23 121.3(3) . . ? N11 C21 C38 118.7(3) . . ? C23 C21 C38 120.0(3) . . ? N20 C22 C54 121.9(3) . . ? N20 C22 H22 119.1 . . ? C54 C22 H22 119.1 . . ? N20 C23 C21 121.1(3) . . ? N20 C23 C40 118.5(3) . . ? C21 C23 C40 120.4(3) . . ? N23 C24 C51 123.7(3) . . ? N23 C24 C42 116.3(3) . . ? C51 C24 C42 120.1(3) . . ? C16 C25 H25A 109.5 . . ? C16 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C16 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C7 C26 H26A 109.5 . . ? C7 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C7 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C35 C27 C100 117.0(3) . . ? C35 C27 C56 119.7(3) . . ? C100 C27 C56 123.3(3) . . ? C38 C28 C75 116.6(3) . . ? C38 C28 C18 119.7(3) . . ? C75 C28 C18 123.7(3) . . ? N4 C30 S4 177.9(3) . . ? N14 C31 C33 121.6(3) . . ? N14 C31 H31 119.2 . . ? C33 C31 H31 119.2 . . ? N13 C32 C94 121.4(3) . . ? N13 C32 C61 118.6(3) . . ? C94 C32 C61 120.0(3) . . ? N13 C33 C31 121.6(3) . . ? N13 C33 H33 119.2 . . ? C31 C33 H33 119.2 . . ? N12 C34 C43 123.1(3) . . ? N12 C34 C94 116.2(3) . . ? C43 C34 C94 120.7(3) . . ? N10 C35 C27 123.5(3) . . ? N10 C35 C53 116.3(3) . . ? C27 C35 C53 120.2(3) . . ? N6 C36 C101 121.6(3) . . ? N6 C36 H36 119.2 . . ? C101 C36 H36 119.2 . . ? N24 C38 C28 123.8(3) . . ? N24 C38 C21 116.0(2) . . ? C28 C38 C21 120.2(3) . . ? N15 C39 C19 121.3(3) . . ? N15 C39 H39 119.3 . . ? C19 C39 H39 119.3 . . ? N2 C40 C18 123.5(3) . . ? N2 C40 C23 116.1(3) . . ? C18 C40 C23 120.4(3) . . ? N8 C42 C55 121.4(3) . . ? N8 C42 C24 118.6(3) . . ? C55 C42 C24 120.1(3) . . ? C98 C43 C34 117.7(3) . . ? C98 C43 C17 123.4(3) . . ? C34 C43 C17 118.9(3) . . ? C45 C44 C102 116.8(3) . . ? C45 C44 C51 119.6(3) . . ? C102 C44 C51 123.6(3) . . ? N5 C45 C44 123.6(3) . . ? N5 C45 C55 116.0(3) . . ? C44 C45 C55 120.4(3) . . ? N19 C48 C56 123.3(3) . . ? N19 C48 C57 116.3(3) . . ? C56 C48 C57 120.4(3) . . ? C89 C51 C24 116.6(3) . . ? C89 C51 C44 123.8(3) . . ? C24 C51 C44 119.6(3) . . ? N24 C52 C88 122.7(3) . . ? N24 C52 H52 118.6 . . ? C88 C52 H52 118.6 . . ? N6 C53 C57 121.6(3) . . ? N6 C53 C35 118.4(3) . . ? C57 C53 C35 120.0(3) . . ? N11 C54 C22 121.5(3) . . ? N11 C54 H54 119.3 . . ? C22 C54 H54 119.3 . . ? N15 C55 C42 121.1(3) . . ? N15 C55 C45 118.7(3) . . ? C42 C55 C45 120.2(3) . . ? C48 C56 C83 117.0(3) . . ? C48 C56 C27 119.2(3) . . ? C83 C56 C27 123.8(3) . . ? N9 C57 C53 121.2(3) . . ? N9 C57 C48 118.4(3) . . ? C53 C57 C48 120.4(3) . . ? N27 C60 S5 177.7(3) . . ? N16 C61 C17 123.3(3) . . ? N16 C61 C32 116.3(3) . . ? C17 C61 C32 120.4(3) . . ? N16 C64 C97 122.6(3) . . ? N16 C64 H64 118.7 . . ? C97 C64 H64 118.7 . . ? N21 C68 S1 179.5(4) . . ? N2 C69 C81 122.7(3) . . ? N2 C69 H69 118.6 . . ? C81 C69 H69 118.6 . . ? C88 C75 C28 119.6(3) . . ? C88 C75 H75 120.2 . . ? C28 C75 H75 120.2 . . ? N19 C78 C104 122.4(3) . . ? N19 C78 H78 118.8 . . ? C104 C78 H78 118.8 . . ? C97 C79 C17 119.1(3) . . ? C97 C79 H79 120.5 . . ? C17 C79 H79 120.5 . . ? C81 C80 C18 119.2(3) . . ? C81 C80 H80 120.4 . . ? C18 C80 H80 120.4 . . ? C80 C81 C69 119.5(3) . . ? C80 C81 H81 120.2 . . ? C69 C81 H81 120.2 . . ? N10 C82 C90 122.5(3) . . ? N10 C82 H82 118.7 . . ? C90 C82 H82 118.7 . . ? C104 C83 C56 119.2(3) . . ? C104 C83 H83 120.4 . . ? C56 C83 H83 120.4 . . ? N23 C85 C105 122.4(3) . . ? N23 C85 H85 118.8 . . ? C105 C85 H85 118.8 . . ? N5 C86 C103 122.6(3) . . ? N5 C86 H86 118.7 . . ? C103 C86 H86 118.7 . . ? C75 C88 C52 119.4(3) . . ? C75 C88 H88 120.3 . . ? C52 C88 H88 120.3 . . ? C105 C89 C51 119.6(3) . . ? C105 C89 H89 120.2 . . ? C51 C89 H89 120.2 . . ? C100 C90 C82 119.5(3) . . ? C100 C90 H90 120.3 . . ? C82 C90 H90 120.3 . . ? N3 C91 S6 176.9(3) . . ? N12 C92 C1 123.1(3) . . ? N12 C92 H92 118.5 . . ? C1 C92 H92 118.5 . . ? N14 C94 C32 121.2(3) . . ? N14 C94 C34 118.7(3) . . ? C32 C94 C34 120.1(3) . . ? C79 C97 C64 119.7(3) . . ? C79 C97 H97 120.2 . . ? C64 C97 H97 120.2 . . ? C1 C98 C43 119.3(3) . . ? C1 C98 H98 120.3 . . ? C43 C98 H98 120.3 . . ? C90 C100 C27 119.4(3) . . ? C90 C100 H100 120.3 . . ? C27 C100 H100 120.3 . . ? N9 C101 C36 121.6(3) . . ? N9 C101 H101 119.2 . . ? C36 C101 H101 119.2 . . ? C103 C102 C44 119.5(3) . . ? C103 C102 H102 120.2 . . ? C44 C102 H102 120.2 . . ? C102 C103 C86 119.4(3) . . ? C102 C103 H103 120.3 . . ? C86 C103 H103 120.3 . . ? C83 C104 C78 119.8(3) . . ? C83 C104 H104 120.1 . . ? C78 C104 H104 120.1 . . ? C89 C105 C85 119.9(3) . . ? C89 C105 H105 120.0 . . ? C85 C105 H105 120.0 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C2 C3 174.2(11) . . ? C19 N8 C42 117.0(3) . . ? C19 N8 Co2 130.5(2) . . ? C42 N8 Co2 112.5(2) . . ? C101 N9 C57 117.1(3) . . ? C101 N9 Co1 129.7(2) . . ? C57 N9 Co1 112.5(2) . . ? C82 N10 C35 118.1(3) . . ? C82 N10 Co4 127.3(2) . . ? C35 N10 Co4 114.5(2) . . ? C54 N11 C21 117.1(3) . . ? C54 N11 Co3 129.3(2) . . ? C21 N11 Co3 112.98(19) . . ? C92 N12 C34 117.6(3) . . ? C92 N12 Co3 127.5(2) . . ? C34 N12 Co3 114.83(19) . . ? C33 N13 C32 117.0(3) . . ? C33 N13 Co2 130.4(2) . . ? C32 N13 Co2 112.58(19) . . ? C31 N14 C94 117.1(3) . . ? C31 N14 Co3 130.0(2) . . ? C94 N14 Co3 112.8(2) . . ? C39 N15 C55 117.5(3) . . ? C39 N15 Co4 130.0(2) . . ? C55 N15 Co4 112.5(2) . . ? C64 N16 C61 118.0(3) . . ? C64 N16 Co2 126.7(2) . . ? C61 N16 Co2 115.30(19) . . ? C22 N20 C23 117.1(3) . . ? C22 N20 Co1 129.9(2) . . ? C23 N20 Co1 112.89(19) . . ? C78 N19 C48 118.3(3) . . ? C78 N19 Co1 125.7(2) . . ? C48 N19 Co1 115.7(2) . . ? C36 N6 C53 116.8(3) . . ? C36 N6 Co4 129.9(2) . . ? C53 N6 Co4 113.30(19) . . ? C86 N5 C45 118.0(3) . . ? C86 N5 Co4 125.7(2) . . ? C45 N5 Co4 116.2(2) . . ? C30 N4 Co2 168.9(3) . . ? C91 N3 Co2 164.7(3) . . ? C69 N2 C40 118.1(3) . . ? C69 N2 Co1 126.9(2) . . ? C40 N2 Co1 115.04(19) . . ? C68 N21 Co1 162.5(3) . . ? C9 N22 Co3 131.0(2) . . ? C85 N23 C24 117.8(3) . . ? C85 N23 Co2 126.6(2) . . ? C24 N23 Co2 115.5(2) . . ? C52 N24 C38 118.0(3) . . ? C52 N24 Co3 127.0(2) . . ? C38 N24 Co3 114.83(19) . . ? C8 N25 Co1 131.8(3) . . ? C6 N26 C11 48.1(8) . . ? C6 N26 Co3 167.9(4) . . ? C11 N26 Co3 143.9(8) . . ? C60 N27 Co4 162.9(3) . . ? N28 C106 C107 172(5) . . ? N21 Co1 N25 106.20(12) . . ? N21 Co1 N19 92.79(11) . . ? N25 Co1 N19 90.24(11) . . ? N21 Co1 N2 92.65(11) . . ? N25 Co1 N2 92.52(11) . . ? N19 Co1 N2 172.97(10) . . ? N21 Co1 N20 90.12(11) . . ? N25 Co1 N20 161.24(11) . . ? N19 Co1 N20 98.29(10) . . ? N2 Co1 N20 77.24(9) . . ? N21 Co1 N9 166.12(11) . . ? N25 Co1 N9 83.33(11) . . ? N19 Co1 N9 76.84(10) . . ? N2 Co1 N9 97.06(10) . . ? N20 Co1 N9 82.41(9) . . ? N3 Co2 N4 94.62(12) . . ? N3 Co2 N23 92.98(11) . . ? N4 Co2 N23 93.98(11) . . ? N3 Co2 N16 94.51(11) . . ? N4 Co2 N16 93.12(11) . . ? N23 Co2 N16 169.23(10) . . ? N3 Co2 N13 92.47(11) . . ? N4 Co2 N13 168.47(11) . . ? N23 Co2 N13 94.73(10) . . ? N16 Co2 N13 77.24(10) . . ? N3 Co2 N8 169.79(11) . . ? N4 Co2 N8 88.34(11) . . ? N23 Co2 N8 77.05(10) . . ? N16 Co2 N8 95.08(10) . . ? N13 Co2 N8 86.26(10) . . ? N26 Co3 N22 98.58(14) . . ? N26 Co3 N12 95.35(11) . . ? N22 Co3 N12 92.25(10) . . ? N26 Co3 N24 93.17(11) . . ? N22 Co3 N24 93.20(10) . . ? N12 Co3 N24 169.10(10) . . ? N26 Co3 N14 94.25(13) . . ? N22 Co3 N14 164.23(11) . . ? N12 Co3 N14 77.39(10) . . ? N24 Co3 N14 95.22(10) . . ? N26 Co3 N11 170.24(11) . . ? N22 Co3 N11 83.13(10) . . ? N12 Co3 N11 94.18(9) . . ? N24 Co3 N11 77.11(9) . . ? N14 Co3 N11 85.78(10) . . ? O1 Co4 N27 98.16(12) . . ? O1 Co4 N5 89.45(11) . . ? N27 Co4 N5 94.45(11) . . ? O1 Co4 N6 166.92(11) . . ? N27 Co4 N6 88.78(11) . . ? N5 Co4 N6 101.11(10) . . ? O1 Co4 N10 91.08(11) . . ? N27 Co4 N10 94.15(11) . . ? N5 Co4 N10 171.22(10) . . ? N6 Co4 N10 77.31(10) . . ? O1 Co4 N15 90.20(11) . . ? N27 Co4 N15 167.70(11) . . ? N5 Co4 N15 76.53(10) . . ? N6 Co4 N15 84.86(10) . . ? N10 Co4 N15 94.71(10) . . ? O2A Cl1 O5 154.6(7) . . ? O2A Cl1 O4 77.9(7) . . ? O5 Cl1 O4 117.2(5) . . ? O2A Cl1 O4A 141.7(9) . . ? O5 Cl1 O4A 14.7(7) . . ? O4 Cl1 O4A 115.3(9) . . ? O2A Cl1 O3 77.7(7) . . ? O5 Cl1 O3 114.3(4) . . ? O4 Cl1 O3 105.4(5) . . ? O4A Cl1 O3 126.7(8) . . ? O2A Cl1 O5A 93.4(9) . . ? O5 Cl1 O5A 100.4(7) . . ? O4 Cl1 O5A 16.8(6) . . ? O4A Cl1 O5A 99.1(10) . . ? O3 Cl1 O5A 115.6(7) . . ? O2A Cl1 O3A 94.2(8) . . ? O5 Cl1 O3A 96.5(6) . . ? O4 Cl1 O3A 116.1(7) . . ? O4A Cl1 O3A 109.1(9) . . ? O3 Cl1 O3A 17.8(5) . . ? O5A Cl1 O3A 121.8(10) . . ? O2A Cl1 O3B 116.5(8) . . ? O5 Cl1 O3B 76.1(6) . . ? O4 Cl1 O3B 117.8(7) . . ? O4A Cl1 O3B 89.9(8) . . ? O3 Cl1 O3B 39.3(5) . . ? O5A Cl1 O3B 116.3(9) . . ? O3A Cl1 O3B 22.3(6) . . ? O2A Cl1 O2 42.5(6) . . ? O5 Cl1 O2 112.1(4) . . ? O4 Cl1 O2 104.8(4) . . ? O4A Cl1 O2 99.8(6) . . ? O3 Cl1 O2 101.5(3) . . ? O5A Cl1 O2 113.6(7) . . ? O3A Cl1 O2 110.3(7) . . ? O3B Cl1 O2 126.7(6) . . ? O2A Cl1 O4B 122.6(8) . . ? O5 Cl1 O4B 32.7(5) . . ? O4 Cl1 O4B 120.1(7) . . ? O4A Cl1 O4B 19.2(7) . . ? O3 Cl1 O4B 132.4(6) . . ? O5A Cl1 O4B 106.2(8) . . ? O3A Cl1 O4B 117.1(8) . . ? O3B Cl1 O4B 102.1(8) . . ? O2 Cl1 O4B 80.6(6) . . ? O2A Cl1 O5B 116.9(8) . . ? O5 Cl1 O5B 80.5(6) . . ? O4 Cl1 O5B 39.0(5) . . ? O4A Cl1 O5B 83.4(10) . . ? O3 Cl1 O5B 112.3(6) . . ? O5A Cl1 O5B 24.4(6) . . ? O3A Cl1 O5B 110.6(8) . . ? O3B Cl1 O5B 97.9(7) . . ? O2 Cl1 O5B 135.1(5) . . ? O4B Cl1 O5B 96.4(7) . . ? 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 N11 C21 C23 N20 -1.2(4) . . . . ? C38 C21 C23 N20 178.0(3) . . . . ? N11 C21 C23 C40 -179.8(3) . . . . ? C38 C21 C23 C40 -0.6(4) . . . . ? C40 C18 C28 C38 -0.7(4) . . . . ? C80 C18 C28 C38 -178.4(3) . . . . ? C40 C18 C28 C75 179.4(3) . . . . ? C80 C18 C28 C75 1.7(5) . . . . ? N14 C31 C33 N13 -0.1(5) . . . . ? C100 C27 C35 N10 0.0(4) . . . . ? C56 C27 C35 N10 -179.8(3) . . . . ? C100 C27 C35 C53 179.7(3) . . . . ? C56 C27 C35 C53 -0.1(4) . . . . ? C75 C28 C38 N24 -1.1(4) . . . . ? C18 C28 C38 N24 179.0(3) . . . . ? C75 C28 C38 C21 -179.1(3) . . . . ? C18 C28 C38 C21 1.0(4) . . . . ? N11 C21 C38 N24 0.8(4) . . . . ? C23 C21 C38 N24 -178.5(3) . . . . ? N11 C21 C38 C28 178.9(3) . . . . ? C23 C21 C38 C28 -0.3(4) . . . . ? N8 C19 C39 N15 -1.6(5) . . . . ? C80 C18 C40 N2 -1.6(4) . . . . ? C28 C18 C40 N2 -179.5(3) . . . . ? C80 C18 C40 C23 177.7(3) . . . . ? C28 C18 C40 C23 -0.2(4) . . . . ? N20 C23 C40 N2 1.6(4) . . . . ? C21 C23 C40 N2 -179.9(3) . . . . ? N20 C23 C40 C18 -177.8(3) . . . . ? C21 C23 C40 C18 0.8(4) . . . . ? N23 C24 C42 N8 2.4(4) . . . . ? C51 C24 C42 N8 -177.3(3) . . . . ? N23 C24 C42 C55 -177.9(3) . . . . ? C51 C24 C42 C55 2.4(4) . . . . ? N12 C34 C43 C98 1.8(4) . . . . ? C94 C34 C43 C98 -179.0(3) . . . . ? N12 C34 C43 C17 -178.4(3) . . . . ? C94 C34 C43 C17 0.8(4) . . . . ? C61 C17 C43 C98 -179.7(3) . . . . ? C79 C17 C43 C98 0.0(5) . . . . ? C61 C17 C43 C34 0.5(4) . . . . ? C79 C17 C43 C34 -179.8(3) . . . . ? C102 C44 C45 N5 4.1(5) . . . . ? C51 C44 C45 N5 -178.2(3) . . . . ? C102 C44 C45 C55 -173.5(3) . . . . ? C51 C44 C45 C55 4.2(5) . . . . ? N23 C24 C51 C89 1.2(5) . . . . ? C42 C24 C51 C89 -179.1(3) . . . . ? N23 C24 C51 C44 -179.1(3) . . . . ? C42 C24 C51 C44 0.6(5) . . . . ? C45 C44 C51 C89 175.8(3) . . . . ? C102 C44 C51 C89 -6.7(6) . . . . ? C45 C44 C51 C24 -3.9(5) . . . . ? C102 C44 C51 C24 173.7(3) . . . . ? N10 C35 C53 N6 -2.7(4) . . . . ? C27 C35 C53 N6 177.5(3) . . . . ? N10 C35 C53 C57 177.0(3) . . . . ? C27 C35 C53 C57 -2.7(4) . . . . ? N20 C22 C54 N11 -0.1(5) . . . . ? N8 C42 C55 N15 -0.5(5) . . . . ? C24 C42 C55 N15 179.8(3) . . . . ? N8 C42 C55 C45 177.6(3) . . . . ? C24 C42 C55 C45 -2.1(4) . . . . ? N5 C45 C55 N15 -0.9(4) . . . . ? C44 C45 C55 N15 176.9(3) . . . . ? N5 C45 C55 C42 -179.0(3) . . . . ? C44 C45 C55 C42 -1.2(5) . . . . ? N19 C48 C56 C83 -1.8(5) . . . . ? C57 C48 C56 C83 176.3(3) . . . . ? N19 C48 C56 C27 179.8(3) . . . . ? C57 C48 C56 C27 -2.1(4) . . . . ? C35 C27 C56 C48 2.5(4) . . . . ? C100 C27 C56 C48 -177.3(3) . . . . ? C35 C27 C56 C83 -175.7(3) . . . . ? C100 C27 C56 C83 4.4(5) . . . . ? N6 C53 C57 N9 1.6(4) . . . . ? C35 C53 C57 N9 -178.1(3) . . . . ? N6 C53 C57 C48 -177.1(3) . . . . ? C35 C53 C57 C48 3.1(4) . . . . ? N19 C48 C57 N9 -1.3(4) . . . . ? C56 C48 C57 N9 -179.5(3) . . . . ? N19 C48 C57 C53 177.5(3) . . . . ? C56 C48 C57 C53 -0.7(4) . . . . ? C79 C17 C61 N16 -1.4(4) . . . . ? C43 C17 C61 N16 178.3(3) . . . . ? C79 C17 C61 C32 179.0(3) . . . . ? C43 C17 C61 C32 -1.3(4) . . . . ? N13 C32 C61 N16 0.9(4) . . . . ? C94 C32 C61 N16 -178.9(3) . . . . ? N13 C32 C61 C17 -179.5(3) . . . . ? C94 C32 C61 C17 0.7(4) . . . . ? C38 C28 C75 C88 -0.6(5) . . . . ? C18 C28 C75 C88 179.3(3) . . . . ? C61 C17 C79 C97 1.1(5) . . . . ? C43 C17 C79 C97 -178.6(3) . . . . ? C40 C18 C80 C81 -0.2(4) . . . . ? C28 C18 C80 C81 177.6(3) . . . . ? C18 C80 C81 C69 0.9(5) . . . . ? N2 C69 C81 C80 0.0(5) . . . . ? C48 C56 C83 C104 0.5(5) . . . . ? C27 C56 C83 C104 178.8(3) . . . . ? C28 C75 C88 C52 1.7(5) . . . . ? N24 C52 C88 C75 -1.2(5) . . . . ? C24 C51 C89 C105 -1.0(6) . . . . ? C44 C51 C89 C105 179.3(4) . . . . ? N10 C82 C90 C100 0.2(5) . . . . ? C98 C1 C92 N12 2.5(5) . . . . ? N13 C32 C94 N14 0.4(4) . . . . ? C61 C32 C94 N14 -179.7(3) . . . . ? N13 C32 C94 C34 -179.2(3) . . . . ? C61 C32 C94 C34 0.6(4) . . . . ? N12 C34 C94 N14 -1.7(4) . . . . ? C43 C34 C94 N14 179.0(3) . . . . ? N12 C34 C94 C32 177.9(3) . . . . ? C43 C34 C94 C32 -1.4(4) . . . . ? C17 C79 C97 C64 -0.3(5) . . . . ? N16 C64 C97 C79 -0.3(5) . . . . ? C92 C1 C98 C43 -0.4(5) . . . . ? C34 C43 C98 C1 -1.6(5) . . . . ? C17 C43 C98 C1 178.6(3) . . . . ? C82 C90 C100 C27 1.3(5) . . . . ? C35 C27 C100 C90 -1.4(5) . . . . ? C56 C27 C100 C90 178.5(3) . . . . ? N6 C36 C101 N9 1.7(5) . . . . ? C45 C44 C102 C103 -1.4(5) . . . . ? C51 C44 C102 C103 -179.1(3) . . . . ? C44 C102 C103 C86 -2.1(6) . . . . ? N5 C86 C103 C102 3.5(6) . . . . ? C56 C83 C104 C78 1.2(6) . . . . ? N19 C78 C104 C83 -1.8(6) . . . . ? C51 C89 C105 C85 0.5(6) . . . . ? N23 C85 C105 C89 0.0(6) . . . . ? C39 C19 N8 C42 1.3(5) . . . . ? C39 C19 N8 Co2 -179.7(2) . . . . ? C55 C42 N8 C19 -0.2(4) . . . . ? C24 C42 N8 C19 179.4(3) . . . . ? C55 C42 N8 Co2 -179.5(2) . . . . ? C24 C42 N8 Co2 0.2(3) . . . . ? C36 C101 N9 C57 1.4(4) . . . . ? C36 C101 N9 Co1 170.8(2) . . . . ? C53 C57 N9 C101 -3.0(4) . . . . ? C48 C57 N9 C101 175.8(3) . . . . ? C53 C57 N9 Co1 -174.2(2) . . . . ? C48 C57 N9 Co1 4.6(3) . . . . ? C90 C82 N10 C35 -1.5(5) . . . . ? C90 C82 N10 Co4 175.4(2) . . . . ? C27 C35 N10 C82 1.4(4) . . . . ? C53 C35 N10 C82 -178.3(3) . . . . ? C27 C35 N10 Co4 -175.9(2) . . . . ? C53 C35 N10 Co4 4.4(3) . . . . ? C22 C54 N11 C21 -1.4(4) . . . . ? C22 C54 N11 Co3 -171.9(2) . . . . ? C23 C21 N11 C54 2.1(4) . . . . ? C38 C21 N11 C54 -177.2(3) . . . . ? C23 C21 N11 Co3 174.1(2) . . . . ? C38 C21 N11 Co3 -5.1(3) . . . . ? C1 C92 N12 C34 -2.3(5) . . . . ? C1 C92 N12 Co3 177.6(2) . . . . ? C43 C34 N12 C92 0.2(4) . . . . ? C94 C34 N12 C92 -179.1(3) . . . . ? C43 C34 N12 Co3 -179.8(2) . . . . ? C94 C34 N12 Co3 0.9(3) . . . . ? C31 C33 N13 C32 0.1(4) . . . . ? C31 C33 N13 Co2 -180.0(2) . . . . ? C94 C32 N13 C33 -0.2(4) . . . . ? C61 C32 N13 C33 180.0(3) . . . . ? C94 C32 N13 Co2 179.8(2) . . . . ? C61 C32 N13 Co2 0.0(3) . . . . ? C33 C31 N14 C94 0.3(4) . . . . ? C33 C31 N14 Co3 177.3(2) . . . . ? C32 C94 N14 C31 -0.5(4) . . . . ? C34 C94 N14 C31 179.2(3) . . . . ? C32 C94 N14 Co3 -178.0(2) . . . . ? C34 C94 N14 Co3 1.7(3) . . . . ? C19 C39 N15 C55 0.8(5) . . . . ? C19 C39 N15 Co4 -179.6(2) . . . . ? C42 C55 N15 C39 0.2(4) . . . . ? C45 C55 N15 C39 -177.9(3) . . . . ? C42 C55 N15 Co4 -179.4(2) . . . . ? C45 C55 N15 Co4 2.4(3) . . . . ? C97 C64 N16 C61 0.0(5) . . . . ? C97 C64 N16 Co2 -177.9(2) . . . . ? C17 C61 N16 C64 0.9(4) . . . . ? C32 C61 N16 C64 -179.6(3) . . . . ? C17 C61 N16 Co2 179.1(2) . . . . ? C32 C61 N16 Co2 -1.4(3) . . . . ? C54 C22 N20 C23 1.0(4) . . . . ? C54 C22 N20 Co1 -176.0(2) . . . . ? C21 C23 N20 C22 -0.3(4) . . . . ? C40 C23 N20 C22 178.2(3) . . . . ? C21 C23 N20 Co1 177.2(2) . . . . ? C40 C23 N20 Co1 -4.2(3) . . . . ? C104 C78 N19 C48 0.6(5) . . . . ? C104 C78 N19 Co1 -172.7(3) . . . . ? C56 C48 N19 C78 1.2(5) . . . . ? C57 C48 N19 C78 -176.9(3) . . . . ? C56 C48 N19 Co1 175.3(2) . . . . ? C57 C48 N19 Co1 -2.9(3) . . . . ? C101 C36 N6 C53 -3.1(4) . . . . ? C101 C36 N6 Co4 178.8(2) . . . . ? C57 C53 N6 C36 1.5(4) . . . . ? C35 C53 N6 C36 -178.8(3) . . . . ? C57 C53 N6 Co4 179.9(2) . . . . ? C35 C53 N6 Co4 -0.3(3) . . . . ? C103 C86 N5 C45 -1.0(5) . . . . ? C103 C86 N5 Co4 174.7(3) . . . . ? C44 C45 N5 C86 -2.9(5) . . . . ? C55 C45 N5 C86 174.8(3) . . . . ? C44 C45 N5 Co4 -179.0(2) . . . . ? C55 C45 N5 Co4 -1.3(3) . . . . ? S4 C30 N4 Co2 -73(9) . . . . ? S6 C91 N3 Co2 48(7) . . . . ? C81 C69 N2 C40 -1.7(5) . . . . ? C81 C69 N2 Co1 179.6(2) . . . . ? C18 C40 N2 C69 2.6(4) . . . . ? C23 C40 N2 C69 -176.7(3) . . . . ? C18 C40 N2 Co1 -178.7(2) . . . . ? C23 C40 N2 Co1 2.0(3) . . . . ? S1 C68 N21 Co1 -28(51) . . . . ? S3 C9 N22 Co3 26(8) . . . . ? C105 C85 N23 C24 0.1(5) . . . . ? C105 C85 N23 Co2 -176.0(3) . . . . ? C51 C24 N23 C85 -0.8(5) . . . . ? C42 C24 N23 C85 179.5(3) . . . . ? C51 C24 N23 Co2 175.8(2) . . . . ? C42 C24 N23 Co2 -3.9(3) . . . . ? C88 C52 N24 C38 -0.4(5) . . . . ? C88 C52 N24 Co3 174.6(2) . . . . ? C28 C38 N24 C52 1.6(4) . . . . ? C21 C38 N24 C52 179.7(3) . . . . ? C28 C38 N24 Co3 -174.0(2) . . . . ? C21 C38 N24 Co3 4.1(3) . . . . ? S2 C8 N25 Co1 -8(10) . . . . ? S7 C6 N26 C11 -16(8) . . . . ? S7 C6 N26 Co3 172(7) . . . . ? S8 C11 N26 C6 10(6) . . . . ? S8 C11 N26 Co3 -173(5) . . . . ? S5 C60 N27 Co4 116(8) . . . . ? C68 N21 Co1 N25 163.0(9) . . . . ? C68 N21 Co1 N19 -106.0(10) . . . . ? C68 N21 Co1 N2 69.6(10) . . . . ? C68 N21 Co1 N20 -7.7(10) . . . . ? C68 N21 Co1 N9 -64.8(12) . . . . ? C8 N25 Co1 N21 171.6(3) . . . . ? C8 N25 Co1 N19 78.7(4) . . . . ? C8 N25 Co1 N2 -94.9(3) . . . . ? C8 N25 Co1 N20 -38.8(6) . . . . ? C8 N25 Co1 N9 2.0(3) . . . . ? C78 N19 Co1 N21 -11.8(3) . . . . ? C48 N19 Co1 N21 174.6(2) . . . . ? C78 N19 Co1 N25 94.4(3) . . . . ? C48 N19 Co1 N25 -79.1(2) . . . . ? C78 N19 Co1 N2 -152.4(7) . . . . ? C48 N19 Co1 N2 34.0(9) . . . . ? C78 N19 Co1 N20 -102.3(3) . . . . ? C48 N19 Co1 N20 84.1(2) . . . . ? C78 N19 Co1 N9 177.5(3) . . . . ? C48 N19 Co1 N9 4.0(2) . . . . ? C69 N2 Co1 N21 85.9(3) . . . . ? C40 N2 Co1 N21 -92.7(2) . . . . ? C69 N2 Co1 N25 -20.4(3) . . . . ? C40 N2 Co1 N25 160.9(2) . . . . ? C69 N2 Co1 N19 -133.4(8) . . . . ? C40 N2 Co1 N19 47.9(9) . . . . ? C69 N2 Co1 N20 175.5(3) . . . . ? C40 N2 Co1 N20 -3.2(2) . . . . ? C69 N2 Co1 N9 -104.0(3) . . . . ? C40 N2 Co1 N9 77.3(2) . . . . ? C22 N20 Co1 N21 -86.3(3) . . . . ? C23 N20 Co1 N21 96.6(2) . . . . ? C22 N20 Co1 N25 122.8(4) . . . . ? C23 N20 Co1 N25 -54.3(4) . . . . ? C22 N20 Co1 N19 6.6(3) . . . . ? C23 N20 Co1 N19 -170.6(2) . . . . ? C22 N20 Co1 N2 -179.0(3) . . . . ? C23 N20 Co1 N2 3.9(2) . . . . ? C22 N20 Co1 N9 82.0(3) . . . . ? C23 N20 Co1 N9 -95.1(2) . . . . ? C101 N9 Co1 N21 143.3(4) . . . . ? C57 N9 Co1 N21 -46.9(5) . . . . ? C101 N9 Co1 N25 -82.5(3) . . . . ? C57 N9 Co1 N25 87.3(2) . . . . ? C101 N9 Co1 N19 -174.3(3) . . . . ? C57 N9 Co1 N19 -4.5(2) . . . . ? C101 N9 Co1 N2 9.3(3) . . . . ? C57 N9 Co1 N2 179.0(2) . . . . ? C101 N9 Co1 N20 85.3(3) . . . . ? C57 N9 Co1 N20 -104.9(2) . . . . ? C91 N3 Co2 N4 6.2(11) . . . . ? C91 N3 Co2 N23 100.4(11) . . . . ? C91 N3 Co2 N16 -87.3(11) . . . . ? C91 N3 Co2 N13 -164.7(11) . . . . ? C91 N3 Co2 N8 112.7(11) . . . . ? C30 N4 Co2 N3 144.6(14) . . . . ? C30 N4 Co2 N23 51.3(15) . . . . ? C30 N4 Co2 N16 -120.6(14) . . . . ? C30 N4 Co2 N13 -87.7(16) . . . . ? C30 N4 Co2 N8 -25.6(14) . . . . ? C85 N23 Co2 N3 -3.0(3) . . . . ? C24 N23 Co2 N3 -179.2(2) . . . . ? C85 N23 Co2 N4 91.9(3) . . . . ? C24 N23 Co2 N4 -84.3(2) . . . . ? C85 N23 Co2 N16 -137.0(5) . . . . ? C24 N23 Co2 N16 46.8(7) . . . . ? C85 N23 Co2 N13 -95.7(3) . . . . ? C24 N23 Co2 N13 88.1(2) . . . . ? C85 N23 Co2 N8 179.3(3) . . . . ? C24 N23 Co2 N8 3.0(2) . . . . ? C64 N16 Co2 N3 87.5(3) . . . . ? C61 N16 Co2 N3 -90.5(2) . . . . ? C64 N16 Co2 N4 -7.4(3) . . . . ? C61 N16 Co2 N4 174.6(2) . . . . ? C64 N16 Co2 N23 -138.6(5) . . . . ? C61 N16 Co2 N23 43.4(6) . . . . ? C64 N16 Co2 N13 179.0(3) . . . . ? C61 N16 Co2 N13 1.0(2) . . . . ? C64 N16 Co2 N8 -96.0(3) . . . . ? C61 N16 Co2 N8 86.0(2) . . . . ? C33 N13 Co2 N3 -86.4(3) . . . . ? C32 N13 Co2 N3 93.6(2) . . . . ? C33 N13 Co2 N4 145.7(5) . . . . ? C32 N13 Co2 N4 -34.3(6) . . . . ? C33 N13 Co2 N23 6.8(3) . . . . ? C32 N13 Co2 N23 -173.2(2) . . . . ? C33 N13 Co2 N16 179.5(3) . . . . ? C32 N13 Co2 N16 -0.51(19) . . . . ? C33 N13 Co2 N8 83.4(3) . . . . ? C32 N13 Co2 N8 -96.6(2) . . . . ? C19 N8 Co2 N3 166.6(6) . . . . ? C42 N8 Co2 N3 -14.3(7) . . . . ? C19 N8 Co2 N4 -86.3(3) . . . . ? C42 N8 Co2 N4 92.8(2) . . . . ? C19 N8 Co2 N23 179.2(3) . . . . ? C42 N8 Co2 N23 -1.7(2) . . . . ? C19 N8 Co2 N16 6.7(3) . . . . ? C42 N8 Co2 N16 -174.2(2) . . . . ? C19 N8 Co2 N13 83.5(3) . . . . ? C42 N8 Co2 N13 -97.4(2) . . . . ? C6 N26 Co3 N22 -169.4(16) . . . . ? C11 N26 Co3 N22 20.3(12) . . . . ? C6 N26 Co3 N12 -76.3(16) . . . . ? C11 N26 Co3 N12 113.4(12) . . . . ? C6 N26 Co3 N24 96.9(16) . . . . ? C11 N26 Co3 N24 -73.4(12) . . . . ? C6 N26 Co3 N14 1.4(16) . . . . ? C11 N26 Co3 N14 -168.9(12) . . . . ? C6 N26 Co3 N11 91.2(17) . . . . ? C11 N26 Co3 N11 -79.1(14) . . . . ? C9 N22 Co3 N26 -166.8(3) . . . . ? C9 N22 Co3 N12 97.4(3) . . . . ? C9 N22 Co3 N24 -73.1(3) . . . . ? C9 N22 Co3 N14 49.1(6) . . . . ? C9 N22 Co3 N11 3.5(3) . . . . ? C92 N12 Co3 N26 -86.9(3) . . . . ? C34 N12 Co3 N26 93.1(2) . . . . ? C92 N12 Co3 N22 12.0(3) . . . . ? C34 N12 Co3 N22 -168.0(2) . . . . ? C92 N12 Co3 N24 131.9(5) . . . . ? C34 N12 Co3 N24 -48.1(6) . . . . ? C92 N12 Co3 N14 180.0(3) . . . . ? C34 N12 Co3 N14 0.0(2) . . . . ? C92 N12 Co3 N11 95.3(3) . . . . ? C34 N12 Co3 N11 -84.8(2) . . . . ? C52 N24 Co3 N26 0.7(3) . . . . ? C38 N24 Co3 N26 175.9(2) . . . . ? C52 N24 Co3 N22 -98.1(3) . . . . ? C38 N24 Co3 N22 77.1(2) . . . . ? C52 N24 Co3 N12 142.1(5) . . . . ? C38 N24 Co3 N12 -42.7(6) . . . . ? C52 N24 Co3 N14 95.3(3) . . . . ? C38 N24 Co3 N14 -89.5(2) . . . . ? C52 N24 Co3 N11 179.7(3) . . . . ? C38 N24 Co3 N11 -5.1(2) . . . . ? C31 N14 Co3 N26 87.5(3) . . . . ? C94 N14 Co3 N26 -95.4(2) . . . . ? C31 N14 Co3 N22 -128.1(4) . . . . ? C94 N14 Co3 N22 49.0(5) . . . . ? C31 N14 Co3 N12 -178.0(3) . . . . ? C94 N14 Co3 N12 -0.86(19) . . . . ? C31 N14 Co3 N24 -6.1(3) . . . . ? C94 N14 Co3 N24 171.0(2) . . . . ? C31 N14 Co3 N11 -82.7(3) . . . . ? C94 N14 Co3 N11 94.4(2) . . . . ? C54 N11 Co3 N26 -178.0(7) . . . . ? C21 N11 Co3 N26 11.2(8) . . . . ? C54 N11 Co3 N22 81.3(3) . . . . ? C21 N11 Co3 N22 -89.5(2) . . . . ? C54 N11 Co3 N12 -10.5(3) . . . . ? C21 N11 Co3 N12 178.7(2) . . . . ? C54 N11 Co3 N24 176.2(3) . . . . ? C21 N11 Co3 N24 5.4(2) . . . . ? C54 N11 Co3 N14 -87.5(3) . . . . ? C21 N11 Co3 N14 101.7(2) . . . . ? C60 N27 Co4 O1 -168.0(9) . . . . ? C60 N27 Co4 N5 102.0(10) . . . . ? C60 N27 Co4 N6 0.9(10) . . . . ? C60 N27 Co4 N10 -76.3(10) . . . . ? C60 N27 Co4 N15 59.7(12) . . . . ? C86 N5 Co4 O1 -83.5(3) . . . . ? C45 N5 Co4 O1 92.3(2) . . . . ? C86 N5 Co4 N27 14.6(3) . . . . ? C45 N5 Co4 N27 -169.6(2) . . . . ? C86 N5 Co4 N6 104.3(3) . . . . ? C45 N5 Co4 N6 -80.0(2) . . . . ? C86 N5 Co4 N10 -177.0(6) . . . . ? C45 N5 Co4 N10 -1.2(8) . . . . ? C86 N5 Co4 N15 -173.8(3) . . . . ? C45 N5 Co4 N15 1.9(2) . . . . ? C36 N6 Co4 O1 -152.0(4) . . . . ? C53 N6 Co4 O1 29.8(6) . . . . ? C36 N6 Co4 N27 85.6(3) . . . . ? C53 N6 Co4 N27 -92.6(2) . . . . ? C36 N6 Co4 N5 -8.7(3) . . . . ? C53 N6 Co4 N5 173.1(2) . . . . ? C36 N6 Co4 N10 -179.9(3) . . . . ? C53 N6 Co4 N10 2.0(2) . . . . ? C36 N6 Co4 N15 -83.8(3) . . . . ? C53 N6 Co4 N15 98.0(2) . . . . ? C82 N10 Co4 O1 5.6(3) . . . . ? C35 N10 Co4 O1 -177.4(2) . . . . ? C82 N10 Co4 N27 -92.7(3) . . . . ? C35 N10 Co4 N27 84.4(2) . . . . ? C82 N10 Co4 N5 99.0(7) . . . . ? C35 N10 Co4 N5 -84.0(7) . . . . ? C82 N10 Co4 N6 179.5(3) . . . . ? C35 N10 Co4 N6 -3.4(2) . . . . ? C82 N10 Co4 N15 95.9(3) . . . . ? C35 N10 Co4 N15 -87.1(2) . . . . ? C39 N15 Co4 O1 88.7(3) . . . . ? C55 N15 Co4 O1 -91.7(2) . . . . ? C39 N15 Co4 N27 -138.3(5) . . . . ? C55 N15 Co4 N27 41.3(6) . . . . ? C39 N15 Co4 N5 178.1(3) . . . . ? C55 N15 Co4 N5 -2.3(2) . . . . ? C39 N15 Co4 N6 -79.2(3) . . . . ? C55 N15 Co4 N6 100.5(2) . . . . ? C39 N15 Co4 N10 -2.4(3) . . . . ? C55 N15 Co4 N10 177.2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.552 _refine_diff_density_min -1.213 _refine_diff_density_rms 0.129 data_fl95 _database_code_depnum_ccdc_archive 'CCDC 846870' #TrackingRef '- feng dalton final.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C63 H34 Co4 N23 O1 Se7, (Cl O4), 5(H2 O), 4(C2 H3 N) ; _chemical_formula_sum 'C71 H56 Cl Co4 N27 O10 Se7' _chemical_formula_weight 2271.32 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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/n _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Inl_Tables_number 14 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 17.5332(8) _cell_length_b 25.5771(12) _cell_length_c 18.5360(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.479(2) _cell_angle_gamma 90.00 _cell_volume 8312.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 14431 _cell_measurement_theta_min 2.62 _cell_measurement_theta_max 27.7 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.394 _exptl_crystal_size_mid 0.108 _exptl_crystal_size_min 0.097 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.815 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4456 _exptl_absorpt_coefficient_mu 3.955 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5629 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type APEXII-FR591 _diffrn_measurement_method \w+\f _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 60891 _diffrn_reflns_av_R_equivalents 0.0393 _diffrn_reflns_av_sigmaI/netI 0.0587 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 27.92 _reflns_number_total 19428 _reflns_number_gt 13433 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX (Bruker-Nonius, 2003)' _computing_cell_refinement 'SAINT (Bruker-Nonius, 2003)' _computing_data_reduction 'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ;ORTEP-3 (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.1 (CCDC, 2005)' _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^)+(0.0870P)^2^+35.6183P] 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 19428 _refine_ls_number_parameters 1088 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0947 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_ref 0.1734 _refine_ls_wR_factor_gt 0.1544 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 C1 C 0.4700(6) 0.0626(3) 0.5329(5) 0.052(2) Uani 1 1 d . . . C2 C 0.3328(5) -0.1267(4) 0.1565(5) 0.057(2) Uani 1 1 d . . . H2A H 0.3795 -0.1477 0.1539 0.085 Uiso 1 1 calc R . . H2B H 0.3203 -0.1129 0.1086 0.085 Uiso 1 1 calc R . . H2C H 0.2908 -0.1487 0.1734 0.085 Uiso 1 1 calc R . . C5 C 0.3439(6) -0.0857(4) 0.2040(6) 0.071(3) Uani 1 1 d . . . C6 C 0.6202(5) 0.0810(3) 0.3585(5) 0.0192(17) Uani 0.65 1 d P A 1 C6A C 0.6515(9) 0.0845(6) 0.3231(9) 0.0192(17) Uani 0.25 1 d P . 2 C6B C 0.6515(9) 0.0845(6) 0.3231(9) 0.0192(17) Uani 0.10 1 d P A 3 C7 C 0.1380(4) -0.0875(3) 0.2515(4) 0.0448(19) Uani 1 1 d . . . H7A H 0.0833 -0.0943 0.2571 0.067 Uiso 1 1 calc R . . H7B H 0.1659 -0.1016 0.2932 0.067 Uiso 1 1 calc R . . H7C H 0.1560 -0.1044 0.2074 0.067 Uiso 1 1 calc R . . C8 C 0.0783(3) 0.0754(2) 0.1021(3) 0.0171(11) Uani 1 1 d . . . H8 H 0.0654 0.0435 0.1254 0.021 Uiso 1 1 calc R . . C9 C -0.1527(3) 0.0845(2) 0.0393(3) 0.0188(11) Uani 1 1 d . . . C10 C 0.0784(3) 0.0950(2) 0.3669(3) 0.0148(10) Uani 1 1 d . . . C11 C 0.1511(4) -0.0304(4) 0.2467(4) 0.0436(18) Uani 1 1 d . . . C12 C 0.4965(8) 0.0369(4) 0.6014(6) 0.088(4) Uani 1 1 d . . . H12A H 0.5333 0.0596 0.6261 0.132 Uiso 1 1 calc R . . H12B H 0.5209 0.0034 0.5901 0.132 Uiso 1 1 calc R . . H12C H 0.4528 0.0307 0.6328 0.132 Uiso 1 1 calc R . . C13 C 0.0231(3) 0.2527(2) 0.0437(3) 0.0190(11) Uani 1 1 d . . . C14 C 0.4396(3) 0.0000(2) 0.0827(3) 0.0158(11) Uani 1 1 d . . . C15 C 0.7173(10) 0.0931(5) 0.6022(8) 0.120(6) Uani 1 1 d . . . C16 C -0.0189(3) 0.0502(2) 0.2939(3) 0.0177(11) Uani 1 1 d . . . C17 C 0.6706(17) 0.1390(7) 0.6021(11) 0.265(18) Uani 1 1 d . . . H17A H 0.6452 0.1427 0.5551 0.397 Uiso 1 1 calc R . . H17B H 0.7025 0.1698 0.6114 0.397 Uiso 1 1 calc R . . H17C H 0.6321 0.1360 0.6399 0.397 Uiso 1 1 calc R . . C18 C 0.3673(3) 0.0670(2) 0.3220(3) 0.0199(11) Uani 1 1 d . . . H18 H 0.3795 0.0352 0.2982 0.024 Uiso 1 1 calc R . . C21 C 0.0073(3) 0.2074(2) 0.0835(3) 0.0154(11) Uani 1 1 d . . . C22 C 0.3607(3) 0.0948(2) 0.0505(3) 0.0144(10) Uani 1 1 d . . . C25 C 0.3092(3) 0.2019(2) 0.4304(3) 0.0148(10) Uani 1 1 d . . . C27 C 0.4808(3) -0.0453(2) 0.1022(3) 0.0197(11) Uani 1 1 d . . . H27 H 0.4770 -0.0762 0.0740 0.024 Uiso 1 1 calc R . . C28 C 0.0279(3) 0.0958(2) 0.3091(3) 0.0153(10) Uani 1 1 d . . . C29 C 0.1025(3) 0.0900(2) -0.1193(3) 0.0210(12) Uani 1 1 d . . . C33 C 0.0544(3) 0.1610(2) 0.0750(3) 0.0129(10) Uani 1 1 d . . . C34 C 0.3914(3) 0.1747(2) -0.1478(3) 0.0197(12) Uani 1 1 d . . . C36 C 0.3366(3) 0.1812(2) 0.0744(3) 0.0196(12) Uani 1 1 d . . . H36 H 0.3129 0.2135 0.0625 0.024 Uiso 1 1 calc R . . C37 C 0.3891(3) 0.0027(2) 0.0191(3) 0.0152(11) Uani 1 1 d . . . C38 C 0.2810(3) 0.0953(2) 0.6234(3) 0.0193(11) Uani 1 1 d . . . C39 C 0.5220(4) 0.2866(2) 0.3079(3) 0.0268(13) Uani 1 1 d . . . H39 H 0.5537 0.3159 0.2982 0.032 Uiso 1 1 calc R . . C40 C 0.3501(3) 0.0497(2) 0.0049(3) 0.0139(10) Uani 1 1 d . . . C41 C 0.0415(3) 0.0047(2) 0.3969(3) 0.0174(11) Uani 1 1 d . . . C42 C 0.4084(3) 0.09217(19) 0.1105(3) 0.0128(10) Uani 1 1 d . . . C44 C 0.2690(3) 0.2891(2) 0.5055(3) 0.0246(13) Uani 1 1 d . . . H44 H 0.2538 0.3189 0.5322 0.030 Uiso 1 1 calc R . . C47 C 0.1118(3) 0.1799(2) 0.3423(3) 0.0184(11) Uani 1 1 d . . . H47 H 0.1402 0.2107 0.3529 0.022 Uiso 1 1 calc R . . C49 C 0.2938(3) 0.0161(2) -0.0984(3) 0.0174(11) Uani 1 1 d . . . H49 H 0.2612 0.0203 -0.1391 0.021 Uiso 1 1 calc R . . C51 C 0.3843(3) 0.1779(2) 0.1361(3) 0.0180(11) Uani 1 1 d . . . H51 H 0.3916 0.2082 0.1651 0.022 Uiso 1 1 calc R . . C52 C 0.0611(3) 0.1796(2) 0.2830(3) 0.0185(11) Uani 1 1 d . . . H52 H 0.0568 0.2101 0.2540 0.022 Uiso 1 1 calc R . . C53 C -0.0674(3) -0.0344(2) 0.3244(3) 0.0220(12) Uani 1 1 d . . . H53 H -0.0683 -0.0647 0.3540 0.026 Uiso 1 1 calc R . . C54 C 0.4486(3) 0.0441(2) 0.1272(3) 0.0142(10) Uani 1 1 d . . . C55 C 0.2098(3) 0.2467(2) -0.0981(3) 0.0200(12) Uani 1 1 d . . . H55 H 0.2520 0.2449 -0.1299 0.024 Uiso 1 1 calc R . . C56 C 0.0498(4) 0.1653(2) 0.5733(3) 0.0237(13) Uani 1 1 d . . . C57 C -0.0930(3) 0.2456(2) 0.1430(3) 0.0208(12) Uani 1 1 d . . . H57 H -0.1325 0.2439 0.1776 0.025 Uiso 1 1 calc R . . C58 C 0.4637(3) 0.2901(2) 0.3576(3) 0.0219(12) Uani 1 1 d . . . H58 H 0.4549 0.3220 0.3824 0.026 Uiso 1 1 calc R . . C59 C 0.3527(3) 0.2469(2) 0.4210(3) 0.0178(11) Uani 1 1 d . . . C60 C 0.3316(3) 0.2915(2) 0.4601(3) 0.0231(12) Uani 1 1 d . . . H60 H 0.3598 0.3230 0.4556 0.028 Uiso 1 1 calc R . . C61 C 0.1163(3) 0.1623(2) 0.0298(3) 0.0144(10) Uani 1 1 d . . . C62 C -0.0142(3) 0.0061(2) 0.3380(3) 0.0170(11) Uani 1 1 d . . . C63 C 0.1337(3) 0.2089(2) -0.0118(3) 0.0144(10) Uani 1 1 d . . . C64 C 0.3050(3) 0.0682(2) 0.3690(3) 0.0191(11) Uani 1 1 d . . . H64 H 0.2758 0.0373 0.3756 0.023 Uiso 1 1 calc R . . C65 C -0.0820(3) 0.2926(2) 0.1055(3) 0.0258(13) Uani 1 1 d . . . H65 H -0.1139 0.3219 0.1147 0.031 Uiso 1 1 calc R . . C66 C -0.1149(3) 0.0145(2) 0.2240(3) 0.0220(12) Uani 1 1 d . . . H66 H -0.1485 0.0164 0.1836 0.026 Uiso 1 1 calc R . . C67 C 0.5328(3) 0.0019(2) 0.2031(3) 0.0185(11) Uani 1 1 d . . . H67 H 0.5655 0.0022 0.2442 0.022 Uiso 1 1 calc R . . C68 C 0.3287(3) 0.1539(2) 0.3928(3) 0.0138(10) Uani 1 1 d . . . C69 C 0.4171(3) 0.2462(2) 0.3716(3) 0.0187(11) Uani 1 1 d . . . C70 C 0.3776(3) -0.0388(2) -0.0298(3) 0.0184(11) Uani 1 1 d . . . H70 H 0.4018 -0.0716 -0.0221 0.022 Uiso 1 1 calc R . . C72 C 0.5266(3) -0.0441(2) 0.1628(3) 0.0205(12) Uani 1 1 d . . . H72 H 0.5540 -0.0745 0.1772 0.025 Uiso 1 1 calc R . . C73 C 0.5694(3) 0.1626(2) 0.0948(3) 0.0183(11) Uani 1 1 d . . . C74 C 0.0863(3) 0.2535(2) -0.0063(3) 0.0194(11) Uani 1 1 d . . . C75 C 0.1431(3) 0.0772(2) 0.0571(3) 0.0180(11) Uani 1 1 d . . . H75 H 0.1734 0.0466 0.0518 0.022 Uiso 1 1 calc R . . C76 C 0.5332(3) 0.2391(2) 0.2725(3) 0.0226(12) Uani 1 1 d . . . H76 H 0.5722 0.2371 0.2374 0.027 Uiso 1 1 calc R . . C78 C -0.1176(4) -0.0291(3) 0.2678(3) 0.0283(14) Uani 1 1 d . . . H78 H -0.1544 -0.0555 0.2586 0.034 Uiso 1 1 calc R . . C79 C 0.1658(3) 0.2922(2) -0.0970(4) 0.0272(14) Uani 1 1 d . . . H79 H 0.1780 0.3206 -0.1278 0.033 Uiso 1 1 calc R . . C80 C 0.1479(3) 0.0090(2) 0.5069(3) 0.0224(12) Uani 1 1 d . . . H80 H 0.1848 0.0100 0.5447 0.027 Uiso 1 1 calc R . . C82 C 0.4344(3) 0.2003(2) 0.3341(3) 0.0153(11) Uani 1 1 d . . . C83 C 0.3900(3) 0.1533(2) 0.3459(3) 0.0149(11) Uani 1 1 d . . . C84 C 0.0529(3) -0.0390(2) 0.4422(3) 0.0236(12) Uani 1 1 d . . . H84 H 0.0242 -0.0701 0.4348 0.028 Uiso 1 1 calc R . . C86 C 0.0869(3) 0.0489(2) 0.4109(3) 0.0168(11) Uani 1 1 d . . . C88 C 0.2291(3) 0.2426(2) 0.5112(3) 0.0218(12) Uani 1 1 d . . . H88 H 0.1865 0.2411 0.5424 0.026 Uiso 1 1 calc R . . C89 C -0.0251(3) 0.2962(2) 0.0555(3) 0.0239(13) Uani 1 1 d . . . H89 H -0.0180 0.3275 0.0289 0.029 Uiso 1 1 calc R . . C91 C 0.3309(3) -0.0313(2) -0.0887(3) 0.0202(12) Uani 1 1 d . . . H91 H 0.3240 -0.0586 -0.1229 0.024 Uiso 1 1 calc R . . C95 C 0.1046(3) 0.2957(2) -0.0512(3) 0.0250(13) Uani 1 1 d . . . H95 H 0.0748 0.3267 -0.0501 0.030 Uiso 1 1 calc R . . C100 C 0.1054(3) -0.0364(2) 0.4966(3) 0.0254(13) Uani 1 1 d . . . H100 H 0.1130 -0.0655 0.5276 0.030 Uiso 1 1 calc R . . N1 N 0.1620(4) 0.0140(3) 0.2421(4) 0.0554(18) Uani 1 1 d . . . N2 N 0.1626(2) 0.12017(17) 0.0222(2) 0.0142(9) Uani 1 1 d . . . N3 N 0.4189(2) 0.13397(17) 0.1545(2) 0.0144(9) Uani 1 1 d . . . N4 N 0.2858(3) 0.11127(17) 0.4043(2) 0.0157(9) Uani 1 1 d . C . N5 N 0.7562(7) 0.0554(4) 0.6072(6) 0.099(3) Uani 1 1 d . . . N6 N 0.1037(3) 0.15273(19) 0.5429(3) 0.0236(11) Uani 1 1 d . C . N7 N 0.1945(2) 0.20610(18) -0.0563(2) 0.0157(9) Uani 1 1 d . . . N8 N 0.3539(7) -0.0522(4) 0.2453(8) 0.128(5) Uani 1 1 d . . . N9 N 0.4560(4) 0.0842(2) 0.4831(3) 0.0406(15) Uani 1 1 d . . . N11 N 0.4918(3) 0.19631(18) 0.2853(3) 0.0181(10) Uani 1 1 d . . . N12 N 0.1207(3) 0.13777(18) 0.3840(3) 0.0192(10) Uani 1 1 d . C . N17 N 0.3024(2) 0.05591(18) -0.0526(2) 0.0166(9) Uani 1 1 d . . . N19 N 0.0352(2) 0.11742(17) 0.1125(2) 0.0159(9) Uani 1 1 d . . . N20 N 0.1387(3) 0.05119(18) 0.4655(2) 0.0175(9) Uani 1 1 d . C . N23 N 0.2482(3) 0.19975(18) 0.4746(2) 0.0175(9) Uani 1 1 d . C . N24 N 0.3242(2) 0.13968(17) 0.0325(2) 0.0152(9) Uani 1 1 d . . . N26 N -0.0666(2) 0.05436(18) 0.2363(2) 0.0181(10) Uani 1 1 d . . . N30 N 0.4949(2) 0.04527(17) 0.1864(2) 0.0148(9) Uani 1 1 d . . . N32 N -0.1310(3) 0.1009(2) 0.0950(3) 0.0226(10) Uani 1 1 d . . . N35 N 0.2557(3) 0.09981(19) 0.5661(3) 0.0220(10) Uani 1 1 d . C . N43 N 0.3347(3) 0.15837(19) -0.1250(3) 0.0227(10) Uani 1 1 d . . . N45 N 0.5794(3) 0.14931(19) 0.1552(3) 0.0228(11) Uani 1 1 d . . . N48 N 0.0195(2) 0.13824(17) 0.2664(2) 0.0160(9) Uani 1 1 d . . . N50 N 0.1648(3) 0.10376(19) -0.1298(3) 0.0218(10) Uani 1 1 d . . . N71 N -0.0504(2) 0.20333(18) 0.1321(2) 0.0161(9) Uani 1 1 d . . . N77 N 0.4095(3) 0.10897(18) 0.3100(2) 0.0170(9) Uani 1 1 d . . . N85 N 0.5846(3) 0.0960(2) 0.3090(3) 0.0289(12) Uani 1 1 d . . . O8 O -0.1088(5) 0.2146(3) 0.4532(5) 0.099(3) Uani 1 1 d . . . O2 O -0.2766(3) 0.2018(2) 0.2020(3) 0.0533(15) Uani 1 1 d . . . O3 O 0.1864(4) 0.1938(2) 0.7059(4) 0.0654(18) Uani 1 1 d . . . O4 O -0.1570(4) 0.1271(3) 0.3813(3) 0.0661(18) Uani 1 1 d . . . O5 O -0.2536(4) 0.3993(3) 0.6959(4) 0.076(2) Uani 1 1 d . . . O1 O -0.1493(2) 0.15425(18) 0.2441(2) 0.0276(10) Uani 1 1 d . . . O9 O -0.2418(3) 0.2942(3) 0.7575(4) 0.0695(11) Uani 1 1 d . B 1 O10 O -0.3136(5) 0.2768(4) 0.6568(6) 0.0695(11) Uani 0.75 1 d P B 1 O6 O -0.3233(5) 0.2234(4) 0.7572(5) 0.0695(11) Uani 0.75 1 d P B 1 O7 O -0.2084(5) 0.2192(4) 0.6936(6) 0.0695(11) Uani 0.75 1 d P B 1 O9A O -0.2127(12) 0.2281(11) 0.7468(15) 0.0695(11) Uani 0.25 1 d PD B 2 O10A O -0.2833(13) 0.2680(12) 0.6413(15) 0.0695(11) Uani 0.25 1 d PD B 2 O7A O -0.3546(13) 0.2176(12) 0.7341(14) 0.0695(11) Uani 0.25 1 d PD B 2 Co1 Co -0.06397(4) 0.12712(3) 0.17922(4) 0.01546(16) Uani 1 1 d . . . Co2 Co 0.19288(4) 0.12525(3) 0.47930(4) 0.01601(16) Uani 1 1 d . . . Co3 Co 0.50428(4) 0.12066(3) 0.23692(4) 0.01518(16) Uani 1 1 d . A . Co4 Co 0.24990(4) 0.13138(3) -0.06017(4) 0.01435(15) Uani 1 1 d . . . Se1 Se 0.54794(3) 0.18049(2) 0.00394(3) 0.02273(14) Uani 1 1 d . . . Se3 Se 0.00735(3) 0.06965(2) -0.09825(3) 0.02412(14) Uani 1 1 d . . . Se4 Se -0.18649(3) 0.06173(2) -0.04637(3) 0.02137(13) Uani 1 1 d . . . Se7 Se -0.03902(5) 0.18317(3) 0.61838(5) 0.02615(18) Uani 0.80 1 d P C 1 Se7A Se -0.0076(2) 0.17890(14) 0.6429(2) 0.02615(18) Uani 0.20 1 d P C 2 Se8 Se 0.47820(4) 0.20002(3) -0.18301(4) 0.03854(19) Uani 1 1 d . . . Se10 Se 0.31712(4) 0.09276(3) 0.71407(4) 0.0407(2) Uani 1 1 d . . . Se11 Se 0.67884(5) 0.05893(4) 0.43176(5) 0.0276(2) Uani 0.65 1 d P A 1 Se12 Se 0.74963(15) 0.07007(10) 0.35507(15) 0.0276(2) Uani 0.25 1 d P . 2 Se13 Se 0.7402(4) 0.0530(3) 0.3258(4) 0.0276(2) Uani 0.10 1 d P A 3 Cl1 Cl -0.27345(11) 0.25103(8) 0.71216(11) 0.0470(5) 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 0.081(6) 0.028(4) 0.048(5) 0.001(4) 0.010(5) 0.011(4) C2 0.045(5) 0.068(6) 0.058(6) 0.002(5) -0.012(4) 0.008(4) C5 0.070(6) 0.055(6) 0.088(8) 0.003(6) 0.044(6) 0.003(5) C6 0.020(4) 0.015(4) 0.022(5) -0.010(4) -0.003(3) -0.004(3) C6A 0.020(4) 0.015(4) 0.022(5) -0.010(4) -0.003(3) -0.004(3) C6B 0.020(4) 0.015(4) 0.022(5) -0.010(4) -0.003(3) -0.004(3) C7 0.038(4) 0.061(5) 0.036(4) 0.009(4) -0.007(3) -0.008(4) C8 0.014(2) 0.014(3) 0.023(3) 0.004(2) -0.002(2) 0.000(2) C9 0.015(3) 0.020(3) 0.021(3) 0.005(2) -0.001(2) 0.000(2) C10 0.016(2) 0.011(3) 0.017(3) 0.001(2) -0.002(2) -0.002(2) C11 0.036(4) 0.054(5) 0.041(4) 0.003(4) 0.001(3) -0.001(4) C12 0.151(12) 0.057(6) 0.057(6) 0.000(5) -0.002(7) 0.008(7) C13 0.016(3) 0.018(3) 0.023(3) -0.002(2) -0.006(2) 0.005(2) C14 0.013(2) 0.015(3) 0.020(3) -0.005(2) -0.003(2) -0.002(2) C15 0.172(15) 0.068(8) 0.118(12) -0.018(8) -0.047(11) 0.057(9) C16 0.013(2) 0.022(3) 0.019(3) 0.000(2) 0.000(2) -0.001(2) C17 0.48(4) 0.134(16) 0.175(19) -0.085(14) -0.20(2) 0.19(2) C18 0.025(3) 0.014(3) 0.021(3) -0.006(2) 0.000(2) -0.002(2) C21 0.013(2) 0.017(3) 0.016(3) -0.004(2) -0.006(2) 0.003(2) C22 0.013(2) 0.010(2) 0.020(3) -0.001(2) -0.001(2) -0.0014(19) C25 0.015(2) 0.016(3) 0.013(2) -0.002(2) -0.006(2) 0.002(2) C27 0.023(3) 0.012(3) 0.024(3) -0.003(2) -0.002(2) 0.001(2) C28 0.013(2) 0.017(3) 0.016(3) -0.003(2) 0.000(2) -0.003(2) C29 0.021(3) 0.022(3) 0.020(3) 0.001(2) -0.008(2) 0.003(2) C33 0.014(2) 0.011(2) 0.014(2) -0.001(2) -0.007(2) 0.0003(19) C34 0.026(3) 0.014(3) 0.020(3) 0.000(2) -0.005(2) -0.003(2) C36 0.017(3) 0.015(3) 0.027(3) -0.002(2) -0.005(2) 0.002(2) C37 0.012(2) 0.016(3) 0.017(3) -0.003(2) 0.000(2) -0.002(2) C38 0.015(2) 0.022(3) 0.020(3) 0.000(2) -0.003(2) -0.007(2) C39 0.029(3) 0.019(3) 0.033(3) -0.007(3) 0.001(3) -0.008(2) C40 0.011(2) 0.016(3) 0.014(2) -0.004(2) -0.0012(19) -0.0017(19) C41 0.017(3) 0.017(3) 0.018(3) 0.001(2) -0.002(2) -0.001(2) C42 0.011(2) 0.010(2) 0.017(3) -0.002(2) -0.001(2) 0.0005(18) C44 0.025(3) 0.018(3) 0.031(3) -0.008(2) -0.003(3) 0.003(2) C47 0.018(3) 0.015(3) 0.022(3) 0.002(2) -0.003(2) 0.000(2) C49 0.012(2) 0.023(3) 0.017(3) -0.008(2) -0.002(2) -0.006(2) C51 0.017(3) 0.014(3) 0.023(3) -0.004(2) -0.004(2) 0.001(2) C52 0.019(3) 0.013(3) 0.023(3) 0.000(2) -0.004(2) 0.000(2) C53 0.029(3) 0.017(3) 0.020(3) 0.001(2) 0.001(2) -0.007(2) C54 0.014(2) 0.015(3) 0.014(2) 0.000(2) -0.003(2) 0.000(2) C55 0.019(3) 0.020(3) 0.020(3) 0.007(2) -0.004(2) 0.002(2) C56 0.032(3) 0.015(3) 0.024(3) 0.001(2) 0.003(3) -0.006(2) C57 0.020(3) 0.023(3) 0.020(3) -0.001(2) 0.000(2) 0.008(2) C58 0.026(3) 0.013(3) 0.026(3) -0.007(2) -0.001(2) -0.002(2) C59 0.019(3) 0.016(3) 0.018(3) -0.006(2) -0.002(2) 0.001(2) C60 0.025(3) 0.013(3) 0.031(3) -0.007(2) -0.001(3) 0.001(2) C61 0.016(2) 0.010(2) 0.017(3) -0.001(2) -0.006(2) 0.000(2) C62 0.019(3) 0.016(3) 0.015(3) 0.000(2) 0.000(2) -0.003(2) C63 0.014(2) 0.012(3) 0.017(3) 0.001(2) -0.006(2) -0.001(2) C64 0.025(3) 0.013(3) 0.020(3) -0.002(2) -0.004(2) 0.000(2) C65 0.023(3) 0.023(3) 0.031(3) -0.005(3) -0.004(3) 0.011(2) C66 0.021(3) 0.029(3) 0.016(3) -0.004(2) -0.005(2) -0.007(2) C67 0.019(3) 0.014(3) 0.022(3) 0.002(2) -0.004(2) 0.002(2) C68 0.014(2) 0.014(3) 0.013(2) -0.002(2) -0.010(2) 0.004(2) C69 0.021(3) 0.015(3) 0.020(3) -0.004(2) -0.004(2) 0.002(2) C70 0.019(3) 0.013(3) 0.023(3) -0.005(2) -0.002(2) 0.002(2) C72 0.021(3) 0.016(3) 0.024(3) 0.000(2) -0.006(2) 0.003(2) C73 0.014(2) 0.015(3) 0.026(3) -0.006(2) -0.003(2) 0.000(2) C74 0.017(3) 0.018(3) 0.023(3) 0.002(2) -0.003(2) 0.003(2) C75 0.016(3) 0.016(3) 0.022(3) 0.001(2) -0.001(2) 0.004(2) C76 0.017(3) 0.021(3) 0.030(3) -0.009(2) 0.002(2) -0.005(2) C78 0.030(3) 0.030(3) 0.025(3) -0.008(3) 0.000(3) -0.016(3) C79 0.025(3) 0.020(3) 0.036(4) 0.013(3) -0.003(3) -0.004(2) C80 0.024(3) 0.023(3) 0.019(3) 0.004(2) -0.005(2) 0.003(2) C82 0.017(2) 0.013(3) 0.015(3) -0.005(2) -0.008(2) -0.001(2) C83 0.019(3) 0.013(3) 0.013(2) -0.005(2) -0.008(2) 0.003(2) C84 0.028(3) 0.018(3) 0.025(3) 0.005(2) -0.001(2) -0.001(2) C86 0.017(3) 0.017(3) 0.016(3) 0.002(2) 0.000(2) 0.001(2) C88 0.021(3) 0.021(3) 0.024(3) -0.005(2) -0.001(2) 0.004(2) C89 0.027(3) 0.018(3) 0.027(3) 0.001(2) -0.001(3) 0.008(2) C91 0.016(3) 0.019(3) 0.025(3) -0.011(2) 0.000(2) -0.002(2) C95 0.027(3) 0.017(3) 0.031(3) 0.004(2) -0.002(3) 0.004(2) C100 0.030(3) 0.019(3) 0.027(3) 0.010(2) -0.003(3) 0.002(2) N1 0.057(4) 0.049(5) 0.059(5) 0.006(4) 0.000(4) 0.001(4) N2 0.015(2) 0.011(2) 0.016(2) 0.0013(17) 0.0001(17) 0.0018(17) N3 0.012(2) 0.015(2) 0.017(2) -0.0041(18) -0.0011(17) 0.0006(17) N4 0.020(2) 0.013(2) 0.014(2) -0.0025(18) -0.0061(18) 0.0004(18) N5 0.121(9) 0.083(7) 0.094(8) -0.009(6) 0.040(7) -0.021(7) N6 0.022(2) 0.019(3) 0.031(3) -0.002(2) -0.003(2) -0.001(2) N7 0.012(2) 0.018(2) 0.017(2) 0.0025(18) -0.0051(17) 0.0003(17) N8 0.128(9) 0.071(7) 0.186(13) -0.063(8) 0.098(9) -0.031(6) N9 0.050(4) 0.031(3) 0.040(4) -0.001(3) -0.011(3) 0.003(3) N11 0.016(2) 0.016(2) 0.022(2) -0.0050(19) -0.0034(19) 0.0000(18) N12 0.019(2) 0.018(2) 0.021(2) -0.0004(19) -0.0035(19) -0.0018(19) N17 0.0094(19) 0.020(2) 0.020(2) -0.0039(19) -0.0003(18) 0.0009(17) N19 0.017(2) 0.014(2) 0.017(2) -0.0003(18) -0.0035(18) 0.0023(17) N20 0.019(2) 0.017(2) 0.017(2) 0.0029(18) -0.0050(18) -0.0009(18) N23 0.019(2) 0.015(2) 0.018(2) -0.0008(18) -0.0062(19) 0.0033(18) N24 0.014(2) 0.014(2) 0.017(2) -0.0005(18) -0.0025(18) 0.0010(17) N26 0.014(2) 0.024(3) 0.016(2) -0.0015(19) 0.0005(18) -0.0020(18) N30 0.014(2) 0.016(2) 0.015(2) -0.0019(18) -0.0028(17) -0.0009(17) N32 0.020(2) 0.027(3) 0.021(3) 0.000(2) -0.004(2) -0.001(2) N35 0.022(2) 0.019(3) 0.025(3) 0.001(2) -0.006(2) 0.003(2) N43 0.021(2) 0.024(3) 0.024(3) -0.002(2) 0.001(2) -0.002(2) N45 0.018(2) 0.022(3) 0.029(3) -0.008(2) -0.002(2) -0.0004(19) N48 0.016(2) 0.014(2) 0.018(2) -0.0013(18) -0.0026(18) 0.0027(17) N50 0.020(2) 0.024(3) 0.021(2) -0.006(2) -0.008(2) 0.003(2) N71 0.014(2) 0.019(2) 0.015(2) -0.0014(18) -0.0032(18) 0.0054(18) N77 0.020(2) 0.014(2) 0.017(2) -0.0024(18) -0.0045(19) 0.0001(18) N85 0.037(3) 0.024(3) 0.026(3) -0.006(2) -0.014(2) 0.006(2) O8 0.100(6) 0.092(6) 0.104(6) 0.032(5) -0.044(5) -0.022(5) O2 0.020(2) 0.053(4) 0.086(4) 0.000(3) -0.013(3) 0.000(2) O3 0.053(4) 0.052(4) 0.091(5) -0.010(3) 0.009(3) -0.004(3) O4 0.073(4) 0.074(5) 0.051(4) 0.017(3) 0.002(3) 0.019(3) O5 0.072(5) 0.059(4) 0.097(6) 0.011(4) -0.036(4) -0.007(3) O1 0.019(2) 0.040(3) 0.023(2) 0.0019(19) 0.0059(17) 0.0089(18) O9 0.045(2) 0.080(3) 0.084(3) -0.001(2) 0.007(2) -0.004(2) O10 0.045(2) 0.080(3) 0.084(3) -0.001(2) 0.007(2) -0.004(2) O6 0.045(2) 0.080(3) 0.084(3) -0.001(2) 0.007(2) -0.004(2) O7 0.045(2) 0.080(3) 0.084(3) -0.001(2) 0.007(2) -0.004(2) O9A 0.045(2) 0.080(3) 0.084(3) -0.001(2) 0.007(2) -0.004(2) O10A 0.045(2) 0.080(3) 0.084(3) -0.001(2) 0.007(2) -0.004(2) O7A 0.045(2) 0.080(3) 0.084(3) -0.001(2) 0.007(2) -0.004(2) Co1 0.0125(3) 0.0193(4) 0.0146(4) 0.0002(3) -0.0017(3) 0.0014(3) Co2 0.0164(3) 0.0162(4) 0.0153(4) -0.0001(3) -0.0049(3) 0.0001(3) Co3 0.0146(3) 0.0138(4) 0.0171(4) -0.0041(3) -0.0045(3) 0.0014(3) Co4 0.0116(3) 0.0161(4) 0.0153(4) 0.0000(3) -0.0023(3) 0.0009(3) Se1 0.0246(3) 0.0195(3) 0.0240(3) -0.0007(2) 0.0006(2) -0.0016(2) Se3 0.0189(3) 0.0207(3) 0.0327(3) 0.0000(2) -0.0039(2) -0.0024(2) Se4 0.0258(3) 0.0175(3) 0.0207(3) -0.0005(2) -0.0043(2) -0.0027(2) Se7 0.0249(4) 0.0218(4) 0.0319(5) -0.0018(3) 0.0103(3) 0.0010(3) Se7A 0.0249(4) 0.0218(4) 0.0319(5) -0.0018(3) 0.0103(3) 0.0010(3) Se8 0.0289(3) 0.0511(5) 0.0356(4) 0.0179(3) -0.0010(3) -0.0180(3) Se10 0.0370(4) 0.0628(5) 0.0220(3) 0.0118(3) -0.0145(3) -0.0203(3) Se11 0.0287(4) 0.0231(5) 0.0309(5) 0.0028(4) -0.0190(4) 0.0021(4) Se12 0.0287(4) 0.0231(5) 0.0309(5) 0.0028(4) -0.0190(4) 0.0021(4) Se13 0.0287(4) 0.0231(5) 0.0309(5) 0.0028(4) -0.0190(4) 0.0021(4) Cl1 0.0467(10) 0.0374(10) 0.0574(12) 0.0041(9) 0.0191(9) 0.0056(8) _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 N9 1.103(10) . ? C1 C12 1.500(13) . ? C2 C5 1.382(14) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C5 N8 1.160(14) . ? C6 N85 1.169(10) . ? C6 Se11 1.788(9) . ? C6A N85 1.235(17) . ? C6A Se12 1.852(16) . ? C7 C11 1.481(12) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 N19 1.330(7) . ? C8 C75 1.416(8) . ? C8 H8 0.9500 . ? C9 N32 1.174(7) . ? C9 Se4 1.788(6) . ? C10 N12 1.358(7) . ? C10 C28 1.384(7) . ? C10 C86 1.440(7) . ? C11 N1 1.156(10) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C21 1.401(8) . ? C13 C89 1.414(8) . ? C13 C74 1.451(8) . ? C14 C54 1.406(7) . ? C14 C27 1.412(8) . ? C14 C37 1.469(7) . ? C15 N5 1.183(15) . ? C15 C17 1.434(19) . ? C16 N26 1.355(7) . ? C16 C62 1.397(8) . ? C16 C28 1.452(7) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 N77 1.325(7) . ? C18 C64 1.402(8) . ? C18 H18 0.9500 . ? C21 N71 1.365(7) . ? C21 C33 1.455(7) . ? C22 N24 1.355(7) . ? C22 C42 1.388(7) . ? C22 C40 1.440(7) . ? C25 N23 1.354(7) . ? C25 C59 1.394(8) . ? C25 C68 1.453(7) . ? C27 C72 1.375(8) . ? C27 H27 0.9500 . ? C28 N48 1.351(7) . ? C29 N50 1.165(7) . ? C29 Se3 1.795(6) . ? C33 N19 1.357(7) . ? C33 C61 1.377(7) . ? C34 N43 1.160(7) . ? C34 Se8 1.783(6) . ? C36 N24 1.331(7) . ? C36 C51 1.414(8) . ? C36 H36 0.9500 . ? C37 C40 1.408(7) . ? C37 C70 1.409(7) . ? C38 N35 1.155(7) . ? C38 Se10 1.792(6) . ? C39 C58 1.385(9) . ? C39 C76 1.396(8) . ? C39 H39 0.9500 . ? C40 N17 1.359(7) . ? C41 C86 1.407(8) . ? C41 C84 1.412(8) . ? C41 C62 1.458(7) . ? C42 N3 1.356(7) . ? C42 C54 1.449(7) . ? C44 C88 1.384(8) . ? C44 C60 1.390(9) . ? C44 H44 0.9500 . ? C47 N12 1.334(7) . ? C47 C52 1.408(7) . ? C47 H47 0.9500 . ? C49 N17 1.333(7) . ? C49 C91 1.386(8) . ? C49 H49 0.9500 . ? C51 N3 1.321(7) . ? C51 H51 0.9500 . ? C52 N48 1.320(7) . ? C52 H52 0.9500 . ? C53 C78 1.371(8) . ? C53 C62 1.413(8) . ? C53 H53 0.9500 . ? C54 N30 1.360(6) . ? C55 N7 1.326(7) . ? C55 C79 1.395(8) . ? C55 H55 0.9500 . ? C56 N6 1.149(8) . ? C56 Se7A 1.680(7) . ? C56 Se7 1.832(6) . ? C57 N71 1.331(7) . ? C57 C65 1.402(9) . ? C57 H57 0.9500 . ? C58 C69 1.414(8) . ? C58 H58 0.9500 . ? C59 C60 1.402(8) . ? C59 C69 1.460(8) . ? C60 H60 0.9500 . ? C61 N2 1.355(7) . ? C61 C63 1.455(7) . ? C63 N7 1.355(7) . ? C63 C74 1.415(7) . ? C64 N4 1.328(7) . ? C64 H64 0.9500 . ? C65 C89 1.371(9) . ? C65 H65 0.9500 . ? C66 N26 1.343(7) . ? C66 C78 1.380(9) . ? C66 H66 0.9500 . ? C67 N30 1.327(7) . ? C67 C72 1.399(8) . ? C67 H67 0.9500 . ? C68 N4 1.344(7) . ? C68 C83 1.387(8) . ? C69 C82 1.399(7) . ? C70 C91 1.373(8) . ? C70 H70 0.9500 . ? C72 H72 0.9500 . ? C73 N45 1.182(7) . ? C73 Se1 1.782(6) . ? C74 C95 1.401(8) . ? C75 N2 1.322(7) . ? C75 H75 0.9500 . ? C76 N11 1.335(7) . ? C76 H76 0.9500 . ? C78 H78 0.9500 . ? C79 C95 1.376(9) . ? C79 H79 0.9500 . ? C80 N20 1.333(7) . ? C80 C100 1.391(8) . ? C80 H80 0.9500 . ? C82 N11 1.362(7) . ? C82 C83 1.449(7) . ? C83 N77 1.361(7) . ? C84 C100 1.363(8) . ? C84 H84 0.9500 . ? C86 N20 1.354(7) . ? C88 N23 1.332(7) . ? C88 H88 0.9500 . ? C89 H89 0.9500 . ? C91 H91 0.9500 . ? C95 H95 0.9500 . ? C100 H100 0.9500 . ? N2 Co4 2.190(4) . ? N3 Co3 2.157(4) . ? N4 Co2 2.179(5) . ? N6 Co2 2.088(5) . ? N7 Co4 2.145(5) . ? N11 Co3 2.145(5) . ? N12 Co2 2.189(5) . ? N17 Co4 2.142(5) . ? N19 Co1 2.156(5) . ? N20 Co2 2.134(5) . ? N23 Co2 2.140(5) . ? N24 Co4 2.158(4) . ? N26 Co1 2.142(5) . ? N30 Co3 2.149(4) . ? N32 Co1 2.059(5) . ? N35 Co2 2.048(5) . ? N43 Co4 2.040(5) . ? N45 Co3 2.145(5) . ? N48 Co1 2.189(4) . ? N50 Co4 2.087(5) . ? N71 Co1 2.150(5) . ? N77 Co3 2.173(5) . ? N85 Co3 2.034(5) . ? O4 Se12 2.243(8) 1_455 ? O1 Co1 2.049(4) . ? O9 Cl1 1.492(7) . ? O10 Cl1 1.405(10) . ? O6 Cl1 1.404(9) . ? O7 Cl1 1.445(9) . ? O9A Cl1 1.37(2) . ? O10A Cl1 1.39(3) . ? O7A Cl1 1.71(2) . ? 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 N9 C1 C12 173.7(11) . . ? C5 C2 H2A 109.5 . . ? C5 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C5 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N8 C5 C2 178.2(14) . . ? N85 C6 Se11 177.1(8) . . ? N85 C6A Se12 173.3(14) . . ? C11 C7 H7A 109.5 . . ? C11 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C11 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N19 C8 C75 121.2(5) . . ? N19 C8 H8 119.4 . . ? C75 C8 H8 119.4 . . ? N32 C9 Se4 178.1(5) . . ? N12 C10 C28 120.8(5) . . ? N12 C10 C86 118.2(5) . . ? C28 C10 C86 120.9(5) . . ? N1 C11 C7 179.0(9) . . ? C1 C12 H12A 109.5 . . ? C1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C21 C13 C89 116.6(5) . . ? C21 C13 C74 120.3(5) . . ? C89 C13 C74 123.1(5) . . ? C54 C14 C27 116.9(5) . . ? C54 C14 C37 119.9(5) . . ? C27 C14 C37 123.2(5) . . ? N5 C15 C17 175.4(17) . . ? N26 C16 C62 123.8(5) . . ? N26 C16 C28 115.8(5) . . ? C62 C16 C28 120.4(5) . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N77 C18 C64 121.8(5) . . ? N77 C18 H18 119.1 . . ? C64 C18 H18 119.1 . . ? N71 C21 C13 124.1(5) . . ? N71 C21 C33 115.7(5) . . ? C13 C21 C33 120.2(5) . . ? N24 C22 C42 121.2(5) . . ? N24 C22 C40 118.5(5) . . ? C42 C22 C40 120.4(5) . . ? N23 C25 C59 123.1(5) . . ? N23 C25 C68 116.5(5) . . ? C59 C25 C68 120.4(5) . . ? C72 C27 C14 119.1(5) . . ? C72 C27 H27 120.4 . . ? C14 C27 H27 120.4 . . ? N48 C28 C10 122.2(5) . . ? N48 C28 C16 118.2(5) . . ? C10 C28 C16 119.6(5) . . ? N50 C29 Se3 177.0(5) . . ? N19 C33 C61 122.1(5) . . ? N19 C33 C21 118.1(5) . . ? C61 C33 C21 119.8(5) . . ? N43 C34 Se8 179.6(6) . . ? N24 C36 C51 121.1(5) . . ? N24 C36 H36 119.4 . . ? C51 C36 H36 119.4 . . ? C40 C37 C70 117.2(5) . . ? C40 C37 C14 118.5(5) . . ? C70 C37 C14 124.3(5) . . ? N35 C38 Se10 175.7(5) . . ? C58 C39 C76 118.4(5) . . ? C58 C39 H39 120.8 . . ? C76 C39 H39 120.8 . . ? N17 C40 C37 122.8(5) . . ? N17 C40 C22 116.2(5) . . ? C37 C40 C22 121.0(5) . . ? C86 C41 C84 116.7(5) . . ? C86 C41 C62 119.6(5) . . ? C84 C41 C62 123.7(5) . . ? N3 C42 C22 121.5(5) . . ? N3 C42 C54 118.5(4) . . ? C22 C42 C54 120.0(5) . . ? C88 C44 C60 119.2(5) . . ? C88 C44 H44 120.4 . . ? C60 C44 H44 120.4 . . ? N12 C47 C52 121.2(5) . . ? N12 C47 H47 119.4 . . ? C52 C47 H47 119.4 . . ? N17 C49 C91 122.4(5) . . ? N17 C49 H49 118.8 . . ? C91 C49 H49 118.8 . . ? N3 C51 C36 121.8(5) . . ? N3 C51 H51 119.1 . . ? C36 C51 H51 119.1 . . ? N48 C52 C47 122.0(5) . . ? N48 C52 H52 119.0 . . ? C47 C52 H52 119.0 . . ? C78 C53 C62 118.9(5) . . ? C78 C53 H53 120.6 . . ? C62 C53 H53 120.6 . . ? N30 C54 C14 123.7(5) . . ? N30 C54 C42 116.1(5) . . ? C14 C54 C42 120.2(5) . . ? N7 C55 C79 121.9(5) . . ? N7 C55 H55 119.0 . . ? C79 C55 H55 119.0 . . ? N6 C56 Se7A 159.2(6) . . ? N6 C56 Se7 176.9(6) . . ? Se7A C56 Se7 23.15(15) . . ? N71 C57 C65 122.9(5) . . ? N71 C57 H57 118.6 . . ? C65 C57 H57 118.6 . . ? C39 C58 C69 120.1(5) . . ? C39 C58 H58 120.0 . . ? C69 C58 H58 120.0 . . ? C25 C59 C60 117.4(5) . . ? C25 C59 C69 119.6(5) . . ? C60 C59 C69 123.0(5) . . ? C44 C60 C59 119.3(5) . . ? C44 C60 H60 120.4 . . ? C59 C60 H60 120.4 . . ? N2 C61 C33 121.4(5) . . ? N2 C61 C63 117.9(5) . . ? C33 C61 C63 120.7(5) . . ? C16 C62 C53 116.9(5) . . ? C16 C62 C41 119.5(5) . . ? C53 C62 C41 123.5(5) . . ? N7 C63 C74 123.5(5) . . ? N7 C63 C61 116.6(5) . . ? C74 C63 C61 119.9(5) . . ? N4 C64 C18 121.8(5) . . ? N4 C64 H64 119.1 . . ? C18 C64 H64 119.1 . . ? C89 C65 C57 119.7(5) . . ? C89 C65 H65 120.2 . . ? C57 C65 H65 120.2 . . ? N26 C66 C78 122.5(5) . . ? N26 C66 H66 118.8 . . ? C78 C66 H66 118.8 . . ? N30 C67 C72 122.9(5) . . ? N30 C67 H67 118.5 . . ? C72 C67 H67 118.5 . . ? N4 C68 C83 121.9(5) . . ? N4 C68 C25 118.4(5) . . ? C83 C68 C25 119.8(5) . . ? C82 C69 C58 116.6(5) . . ? C82 C69 C59 119.7(5) . . ? C58 C69 C59 123.7(5) . . ? C91 C70 C37 119.1(5) . . ? C91 C70 H70 120.4 . . ? C37 C70 H70 120.4 . . ? C27 C72 C67 119.7(5) . . ? C27 C72 H72 120.2 . . ? C67 C72 H72 120.2 . . ? N45 C73 Se1 176.0(5) . . ? C95 C74 C63 116.1(5) . . ? C95 C74 C13 124.9(5) . . ? C63 C74 C13 119.0(5) . . ? N2 C75 C8 121.8(5) . . ? N2 C75 H75 119.1 . . ? C8 C75 H75 119.1 . . ? N11 C76 C39 123.5(5) . . ? N11 C76 H76 118.3 . . ? C39 C76 H76 118.3 . . ? C53 C78 C66 120.4(5) . . ? C53 C78 H78 119.8 . . ? C66 C78 H78 119.8 . . ? C95 C79 C55 119.9(5) . . ? C95 C79 H79 120.1 . . ? C55 C79 H79 120.1 . . ? N20 C80 C100 122.3(5) . . ? N20 C80 H80 118.8 . . ? C100 C80 H80 118.8 . . ? N11 C82 C69 123.8(5) . . ? N11 C82 C83 116.1(5) . . ? C69 C82 C83 120.0(5) . . ? N77 C83 C68 121.0(5) . . ? N77 C83 C82 118.6(5) . . ? C68 C83 C82 120.4(5) . . ? C100 C84 C41 119.5(5) . . ? C100 C84 H84 120.2 . . ? C41 C84 H84 120.2 . . ? N20 C86 C41 123.2(5) . . ? N20 C86 C10 117.0(5) . . ? C41 C86 C10 119.8(5) . . ? N23 C88 C44 122.6(6) . . ? N23 C88 H88 118.7 . . ? C44 C88 H88 118.7 . . ? C65 C89 C13 119.4(6) . . ? C65 C89 H89 120.3 . . ? C13 C89 H89 120.3 . . ? C70 C91 C49 120.1(5) . . ? C70 C91 H91 120.0 . . ? C49 C91 H91 120.0 . . ? C79 C95 C74 120.0(5) . . ? C79 C95 H95 120.0 . . ? C74 C95 H95 120.0 . . ? C84 C100 C80 120.0(5) . . ? C84 C100 H100 120.0 . . ? C80 C100 H100 120.0 . . ? C75 N2 C61 116.9(5) . . ? C75 N2 Co4 129.4(4) . . ? C61 N2 Co4 113.0(3) . . ? C51 N3 C42 117.1(4) . . ? C51 N3 Co3 129.2(4) . . ? C42 N3 Co3 113.1(3) . . ? C64 N4 C68 116.8(5) . . ? C64 N4 Co2 130.2(4) . . ? C68 N4 Co2 113.0(3) . . ? C56 N6 Co2 173.3(5) . . ? C55 N7 C63 118.6(5) . . ? C55 N7 Co4 125.8(4) . . ? C63 N7 Co4 115.3(3) . . ? C76 N11 C82 117.6(5) . . ? C76 N11 Co3 127.4(4) . . ? C82 N11 Co3 115.0(3) . . ? C47 N12 C10 117.1(5) . . ? C47 N12 Co2 130.5(4) . . ? C10 N12 Co2 112.4(3) . . ? C49 N17 C40 118.4(5) . . ? C49 N17 Co4 126.9(4) . . ? C40 N17 Co4 114.7(3) . . ? C8 N19 C33 116.5(5) . . ? C8 N19 Co1 129.7(4) . . ? C33 N19 Co1 113.8(3) . . ? C80 N20 C86 118.2(5) . . ? C80 N20 Co2 126.7(4) . . ? C86 N20 Co2 115.0(3) . . ? C88 N23 C25 118.5(5) . . ? C88 N23 Co2 126.5(4) . . ? C25 N23 Co2 114.9(3) . . ? C36 N24 C22 117.3(4) . . ? C36 N24 Co4 129.5(4) . . ? C22 N24 Co4 113.1(3) . . ? C66 N26 C16 117.4(5) . . ? C66 N26 Co1 126.2(4) . . ? C16 N26 Co1 116.2(4) . . ? C67 N30 C54 117.7(5) . . ? C67 N30 Co3 127.7(4) . . ? C54 N30 Co3 114.5(3) . . ? C9 N32 Co1 164.0(5) . . ? C38 N35 Co2 162.8(5) . . ? C34 N43 Co4 165.1(5) . . ? C73 N45 Co3 132.9(4) . . ? C52 N48 C28 116.8(5) . . ? C52 N48 Co1 129.8(4) . . ? C28 N48 Co1 113.4(3) . . ? C29 N50 Co4 131.6(4) . . ? C57 N71 C21 117.2(5) . . ? C57 N71 Co1 127.7(4) . . ? C21 N71 Co1 115.0(3) . . ? C18 N77 C83 116.7(5) . . ? C18 N77 Co3 130.4(4) . . ? C83 N77 Co3 112.8(4) . . ? C6 N85 C6A 42.0(9) . . ? C6 N85 Co3 168.3(7) . . ? C6A N85 Co3 149.8(10) . . ? O1 Co1 N32 98.07(18) . . ? O1 Co1 N26 89.15(18) . . ? N32 Co1 N26 94.44(19) . . ? O1 Co1 N71 90.86(17) . . ? N32 Co1 N71 92.96(18) . . ? N26 Co1 N71 172.52(17) . . ? O1 Co1 N19 166.41(18) . . ? N32 Co1 N19 89.18(18) . . ? N26 Co1 N19 101.80(17) . . ? N71 Co1 N19 77.23(17) . . ? O1 Co1 N48 90.54(17) . . ? N32 Co1 N48 167.41(18) . . ? N26 Co1 N48 76.43(17) . . ? N71 Co1 N48 96.09(17) . . ? N19 Co1 N48 84.32(17) . . ? N35 Co2 N6 93.7(2) . . ? N35 Co2 N20 92.77(18) . . ? N6 Co2 N20 91.82(18) . . ? N35 Co2 N23 94.27(18) . . ? N6 Co2 N23 93.74(18) . . ? N20 Co2 N23 170.73(18) . . ? N35 Co2 N4 92.80(18) . . ? N6 Co2 N4 169.24(18) . . ? N20 Co2 N4 96.44(17) . . ? N23 Co2 N4 77.21(17) . . ? N35 Co2 N12 169.82(18) . . ? N6 Co2 N12 88.59(19) . . ? N20 Co2 N12 77.22(17) . . ? N23 Co2 N12 95.49(17) . . ? N4 Co2 N12 86.54(17) . . ? N85 Co3 N11 94.46(19) . . ? N85 Co3 N45 98.3(2) . . ? N11 Co3 N45 93.01(18) . . ? N85 Co3 N30 93.31(18) . . ? N11 Co3 N30 169.72(17) . . ? N45 Co3 N30 92.52(18) . . ? N85 Co3 N3 170.76(19) . . ? N11 Co3 N3 94.66(17) . . ? N45 Co3 N3 82.66(17) . . ? N30 Co3 N3 77.45(16) . . ? N85 Co3 N77 94.4(2) . . ? N11 Co3 N77 77.43(17) . . ? N45 Co3 N77 164.68(18) . . ? N30 Co3 N77 95.28(17) . . ? N3 Co3 N77 86.19(17) . . ? N43 Co4 N50 105.7(2) . . ? N43 Co4 N17 91.64(18) . . ? N50 Co4 N17 92.28(18) . . ? N43 Co4 N7 92.93(19) . . ? N50 Co4 N7 90.06(17) . . ? N17 Co4 N7 174.11(18) . . ? N43 Co4 N24 89.86(18) . . ? N50 Co4 N24 161.63(19) . . ? N17 Co4 N24 77.31(17) . . ? N7 Co4 N24 98.97(16) . . ? N43 Co4 N2 166.48(18) . . ? N50 Co4 N2 83.47(18) . . ? N17 Co4 N2 97.97(16) . . ? N7 Co4 N2 76.92(17) . . ? N24 Co4 N2 83.05(16) . . ? O9A Cl1 O10A 131.7(14) . . ? O9A Cl1 O6 89.5(10) . . ? O10A Cl1 O6 130.1(11) . . ? O9A Cl1 O10 157.8(11) . . ? O10A Cl1 O10 26.7(10) . . ? O6 Cl1 O10 111.2(6) . . ? O9A Cl1 O7 42.2(12) . . ? O10A Cl1 O7 92.5(12) . . ? O6 Cl1 O7 110.8(6) . . ? O10 Cl1 O7 118.8(6) . . ? O9A Cl1 O9 76.6(13) . . ? O10A Cl1 O9 110.0(13) . . ? O6 Cl1 O9 105.6(5) . . ? O10 Cl1 O9 104.2(5) . . ? O7 Cl1 O9 105.1(5) . . ? O9A Cl1 O7A 108.6(12) . . ? O10A Cl1 O7A 106.4(11) . . ? O6 Cl1 O7A 23.8(9) . . ? O10 Cl1 O7A 89.8(9) . . ? O7 Cl1 O7A 115.8(11) . . ? O9 Cl1 O7A 122.9(11) . . ? 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 C89 C13 C21 N71 -0.5(8) . . . . ? C74 C13 C21 N71 179.3(5) . . . . ? C89 C13 C21 C33 -179.6(5) . . . . ? C74 C13 C21 C33 0.2(8) . . . . ? C54 C14 C27 C72 0.1(8) . . . . ? C37 C14 C27 C72 -179.9(5) . . . . ? N12 C10 C28 N48 1.5(8) . . . . ? C86 C10 C28 N48 -179.2(5) . . . . ? N12 C10 C28 C16 -177.4(5) . . . . ? C86 C10 C28 C16 1.9(8) . . . . ? N26 C16 C28 N48 1.1(7) . . . . ? C62 C16 C28 N48 -177.8(5) . . . . ? N26 C16 C28 C10 -179.9(5) . . . . ? C62 C16 C28 C10 1.2(8) . . . . ? N71 C21 C33 N19 3.3(7) . . . . ? C13 C21 C33 N19 -177.5(5) . . . . ? N71 C21 C33 C61 -176.7(5) . . . . ? C13 C21 C33 C61 2.5(7) . . . . ? C54 C14 C37 C40 -0.6(8) . . . . ? C27 C14 C37 C40 179.4(5) . . . . ? C54 C14 C37 C70 178.5(5) . . . . ? C27 C14 C37 C70 -1.5(8) . . . . ? C70 C37 C40 N17 0.7(8) . . . . ? C14 C37 C40 N17 179.9(5) . . . . ? C70 C37 C40 C22 -177.7(5) . . . . ? C14 C37 C40 C22 1.4(8) . . . . ? N24 C22 C40 N17 -1.3(7) . . . . ? C42 C22 C40 N17 180.0(5) . . . . ? N24 C22 C40 C37 177.2(5) . . . . ? C42 C22 C40 C37 -1.5(8) . . . . ? N24 C22 C42 N3 1.7(8) . . . . ? C40 C22 C42 N3 -179.7(5) . . . . ? N24 C22 C42 C54 -178.0(5) . . . . ? C40 C22 C42 C54 0.6(8) . . . . ? N24 C36 C51 N3 0.6(9) . . . . ? N12 C47 C52 N48 1.0(9) . . . . ? C27 C14 C54 N30 1.0(8) . . . . ? C37 C14 C54 N30 -179.0(5) . . . . ? C27 C14 C54 C42 179.8(5) . . . . ? C37 C14 C54 C42 -0.2(8) . . . . ? N3 C42 C54 N30 -0.6(7) . . . . ? C22 C42 C54 N30 179.1(5) . . . . ? N3 C42 C54 C14 -179.5(5) . . . . ? C22 C42 C54 C14 0.2(8) . . . . ? C76 C39 C58 C69 0.1(9) . . . . ? N23 C25 C59 C60 0.5(8) . . . . ? C68 C25 C59 C60 -178.7(5) . . . . ? N23 C25 C59 C69 -179.2(5) . . . . ? C68 C25 C59 C69 1.6(8) . . . . ? C88 C44 C60 C59 0.3(9) . . . . ? C25 C59 C60 C44 -0.4(8) . . . . ? C69 C59 C60 C44 179.3(5) . . . . ? N19 C33 C61 N2 -1.7(8) . . . . ? C21 C33 C61 N2 178.2(5) . . . . ? N19 C33 C61 C63 177.6(5) . . . . ? C21 C33 C61 C63 -2.5(7) . . . . ? N26 C16 C62 C53 -5.5(8) . . . . ? C28 C16 C62 C53 173.3(5) . . . . ? N26 C16 C62 C41 177.4(5) . . . . ? C28 C16 C62 C41 -3.8(8) . . . . ? C78 C53 C62 C16 2.7(8) . . . . ? C78 C53 C62 C41 179.7(6) . . . . ? C86 C41 C62 C16 3.4(8) . . . . ? C84 C41 C62 C16 -177.0(5) . . . . ? C86 C41 C62 C53 -173.5(5) . . . . ? C84 C41 C62 C53 6.1(9) . . . . ? N2 C61 C63 N7 1.1(7) . . . . ? C33 C61 C63 N7 -178.3(5) . . . . ? N2 C61 C63 C74 179.1(5) . . . . ? C33 C61 C63 C74 -0.3(8) . . . . ? N77 C18 C64 N4 -0.7(9) . . . . ? N71 C57 C65 C89 -0.3(9) . . . . ? N23 C25 C68 N4 -0.3(7) . . . . ? C59 C25 C68 N4 179.0(5) . . . . ? N23 C25 C68 C83 179.2(4) . . . . ? C59 C25 C68 C83 -1.5(7) . . . . ? C39 C58 C69 C82 1.2(8) . . . . ? C39 C58 C69 C59 -177.7(6) . . . . ? C25 C59 C69 C82 0.0(8) . . . . ? C60 C59 C69 C82 -179.6(5) . . . . ? C25 C59 C69 C58 178.9(5) . . . . ? C60 C59 C69 C58 -0.8(9) . . . . ? C40 C37 C70 C91 1.2(8) . . . . ? C14 C37 C70 C91 -177.8(5) . . . . ? C14 C27 C72 C67 -1.2(8) . . . . ? N30 C67 C72 C27 1.3(9) . . . . ? N7 C63 C74 C95 1.2(8) . . . . ? C61 C63 C74 C95 -176.6(5) . . . . ? N7 C63 C74 C13 -179.2(5) . . . . ? C61 C63 C74 C13 2.9(8) . . . . ? C21 C13 C74 C95 176.6(5) . . . . ? C89 C13 C74 C95 -3.6(9) . . . . ? C21 C13 C74 C63 -2.9(8) . . . . ? C89 C13 C74 C63 176.9(5) . . . . ? N19 C8 C75 N2 -1.6(8) . . . . ? C58 C39 C76 N11 -1.8(9) . . . . ? C62 C53 C78 C66 1.4(9) . . . . ? N26 C66 C78 C53 -3.3(10) . . . . ? N7 C55 C79 C95 0.3(9) . . . . ? C58 C69 C82 N11 -1.0(8) . . . . ? C59 C69 C82 N11 177.9(5) . . . . ? C58 C69 C82 C83 179.3(5) . . . . ? C59 C69 C82 C83 -1.7(8) . . . . ? N4 C68 C83 N77 -0.5(8) . . . . ? C25 C68 C83 N77 -180.0(4) . . . . ? N4 C68 C83 C82 179.2(4) . . . . ? C25 C68 C83 C82 -0.2(7) . . . . ? N11 C82 C83 N77 2.0(7) . . . . ? C69 C82 C83 N77 -178.4(5) . . . . ? N11 C82 C83 C68 -177.8(5) . . . . ? C69 C82 C83 C68 1.8(7) . . . . ? C86 C41 C84 C100 0.7(9) . . . . ? C62 C41 C84 C100 -178.9(6) . . . . ? C84 C41 C86 N20 -1.0(8) . . . . ? C62 C41 C86 N20 178.6(5) . . . . ? C84 C41 C86 C10 180.0(5) . . . . ? C62 C41 C86 C10 -0.4(8) . . . . ? N12 C10 C86 N20 -2.0(8) . . . . ? C28 C10 C86 N20 178.7(5) . . . . ? N12 C10 C86 C41 177.1(5) . . . . ? C28 C10 C86 C41 -2.2(8) . . . . ? C60 C44 C88 N23 -0.3(9) . . . . ? C57 C65 C89 C13 -1.6(9) . . . . ? C21 C13 C89 C65 1.9(8) . . . . ? C74 C13 C89 C65 -177.9(5) . . . . ? C37 C70 C91 C49 -2.1(8) . . . . ? N17 C49 C91 C70 1.0(8) . . . . ? C55 C79 C95 C74 -0.6(9) . . . . ? C63 C74 C95 C79 -0.2(8) . . . . ? C13 C74 C95 C79 -179.7(6) . . . . ? C41 C84 C100 C80 -0.6(9) . . . . ? N20 C80 C100 C84 0.9(10) . . . . ? C8 C75 N2 C61 -1.8(8) . . . . ? C8 C75 N2 Co4 -171.6(4) . . . . ? C33 C61 N2 C75 3.4(7) . . . . ? C63 C61 N2 C75 -175.9(5) . . . . ? C33 C61 N2 Co4 174.8(4) . . . . ? C63 C61 N2 Co4 -4.5(6) . . . . ? C36 C51 N3 C42 1.6(8) . . . . ? C36 C51 N3 Co3 171.7(4) . . . . ? C22 C42 N3 C51 -2.7(7) . . . . ? C54 C42 N3 C51 177.0(5) . . . . ? C22 C42 N3 Co3 -174.4(4) . . . . ? C54 C42 N3 Co3 5.4(6) . . . . ? C18 C64 N4 C68 0.3(8) . . . . ? C18 C64 N4 Co2 179.5(4) . . . . ? C83 C68 N4 C64 0.3(7) . . . . ? C25 C68 N4 C64 179.8(5) . . . . ? C83 C68 N4 Co2 -179.0(4) . . . . ? C25 C68 N4 Co2 0.5(6) . . . . ? Se7A C56 N6 Co2 139(4) . . . . ? Se7 C56 N6 Co2 3(15) . . . . ? C79 C55 N7 C63 0.8(8) . . . . ? C79 C55 N7 Co4 173.3(4) . . . . ? C74 C63 N7 C55 -1.6(8) . . . . ? C61 C63 N7 C55 176.4(5) . . . . ? C74 C63 N7 Co4 -174.9(4) . . . . ? C61 C63 N7 Co4 3.0(6) . . . . ? C39 C76 N11 C82 2.0(8) . . . . ? C39 C76 N11 Co3 -178.5(4) . . . . ? C69 C82 N11 C76 -0.6(8) . . . . ? C83 C82 N11 C76 179.1(5) . . . . ? C69 C82 N11 Co3 179.9(4) . . . . ? C83 C82 N11 Co3 -0.4(6) . . . . ? C52 C47 N12 C10 -0.5(8) . . . . ? C52 C47 N12 Co2 -179.5(4) . . . . ? C28 C10 N12 C47 -0.7(8) . . . . ? C86 C10 N12 C47 180.0(5) . . . . ? C28 C10 N12 Co2 178.6(4) . . . . ? C86 C10 N12 Co2 -0.8(6) . . . . ? C91 C49 N17 C40 1.0(8) . . . . ? C91 C49 N17 Co4 179.6(4) . . . . ? C37 C40 N17 C49 -1.9(8) . . . . ? C22 C40 N17 C49 176.7(5) . . . . ? C37 C40 N17 Co4 179.4(4) . . . . ? C22 C40 N17 Co4 -2.1(6) . . . . ? C75 C8 N19 C33 3.2(7) . . . . ? C75 C8 N19 Co1 -178.3(4) . . . . ? C61 C33 N19 C8 -1.6(7) . . . . ? C21 C33 N19 C8 178.4(4) . . . . ? C61 C33 N19 Co1 179.6(4) . . . . ? C21 C33 N19 Co1 -0.3(6) . . . . ? C100 C80 N20 C86 -1.1(9) . . . . ? C100 C80 N20 Co2 174.9(4) . . . . ? C41 C86 N20 C80 1.2(8) . . . . ? C10 C86 N20 C80 -179.7(5) . . . . ? C41 C86 N20 Co2 -175.3(4) . . . . ? C10 C86 N20 Co2 3.8(6) . . . . ? C44 C88 N23 C25 0.4(8) . . . . ? C44 C88 N23 Co2 179.1(4) . . . . ? C59 C25 N23 C88 -0.5(8) . . . . ? C68 C25 N23 C88 178.7(5) . . . . ? C59 C25 N23 Co2 -179.3(4) . . . . ? C68 C25 N23 Co2 -0.1(6) . . . . ? C51 C36 N24 C22 -1.6(8) . . . . ? C51 C36 N24 Co4 175.9(4) . . . . ? C42 C22 N24 C36 0.6(8) . . . . ? C40 C22 N24 C36 -178.1(5) . . . . ? C42 C22 N24 Co4 -177.3(4) . . . . ? C40 C22 N24 Co4 4.0(6) . . . . ? C78 C66 N26 C16 0.7(8) . . . . ? C78 C66 N26 Co1 -173.6(4) . . . . ? C62 C16 N26 C66 3.8(8) . . . . ? C28 C16 N26 C66 -175.0(5) . . . . ? C62 C16 N26 Co1 178.7(4) . . . . ? C28 C16 N26 Co1 -0.1(6) . . . . ? C72 C67 N30 C54 -0.2(8) . . . . ? C72 C67 N30 Co3 -174.7(4) . . . . ? C14 C54 N30 C67 -1.0(8) . . . . ? C42 C54 N30 C67 -179.8(5) . . . . ? C14 C54 N30 Co3 174.3(4) . . . . ? C42 C54 N30 Co3 -4.5(6) . . . . ? Se4 C9 N32 Co1 -104(15) . . . . ? Se10 C38 N35 Co2 -12(8) . . . . ? Se8 C34 N43 Co4 -127(100) . . . . ? Se1 C73 N45 Co3 -14(8) . . . . ? C47 C52 N48 C28 -0.2(8) . . . . ? C47 C52 N48 Co1 179.2(4) . . . . ? C10 C28 N48 C52 -1.0(8) . . . . ? C16 C28 N48 C52 177.9(5) . . . . ? C10 C28 N48 Co1 179.6(4) . . . . ? C16 C28 N48 Co1 -1.5(6) . . . . ? Se3 C29 N50 Co4 1(11) . . . . ? C65 C57 N71 C21 1.7(8) . . . . ? C65 C57 N71 Co1 -175.5(4) . . . . ? C13 C21 N71 C57 -1.3(8) . . . . ? C33 C21 N71 C57 177.8(5) . . . . ? C13 C21 N71 Co1 176.3(4) . . . . ? C33 C21 N71 Co1 -4.6(6) . . . . ? C64 C18 N77 C83 0.5(8) . . . . ? C64 C18 N77 Co3 -176.2(4) . . . . ? C68 C83 N77 C18 0.1(7) . . . . ? C82 C83 N77 C18 -179.7(5) . . . . ? C68 C83 N77 Co3 177.4(4) . . . . ? C82 C83 N77 Co3 -2.4(6) . . . . ? Se11 C6 N85 C6A 13(14) . . . . ? Se11 C6 N85 Co3 -169(12) . . . . ? Se12 C6A N85 C6 -33(11) . . . . ? Se12 C6A N85 Co3 148(11) . . . . ? C9 N32 Co1 O1 171.6(17) . . . . ? C9 N32 Co1 N26 -98.6(17) . . . . ? C9 N32 Co1 N71 80.3(17) . . . . ? C9 N32 Co1 N19 3.1(17) . . . . ? C9 N32 Co1 N48 -56(2) . . . . ? C66 N26 Co1 O1 83.1(5) . . . . ? C16 N26 Co1 O1 -91.3(4) . . . . ? C66 N26 Co1 N32 -14.9(5) . . . . ? C16 N26 Co1 N32 170.7(4) . . . . ? C66 N26 Co1 N71 173.3(12) . . . . ? C16 N26 Co1 N71 -1.1(15) . . . . ? C66 N26 Co1 N19 -105.0(5) . . . . ? C16 N26 Co1 N19 80.6(4) . . . . ? C66 N26 Co1 N48 173.9(5) . . . . ? C16 N26 Co1 N48 -0.5(4) . . . . ? C57 N71 Co1 O1 -6.0(5) . . . . ? C21 N71 Co1 O1 176.7(4) . . . . ? C57 N71 Co1 N32 92.2(5) . . . . ? C21 N71 Co1 N32 -85.1(4) . . . . ? C57 N71 Co1 N26 -96.0(14) . . . . ? C21 N71 Co1 N26 86.7(14) . . . . ? C57 N71 Co1 N19 -179.3(5) . . . . ? C21 N71 Co1 N19 3.4(3) . . . . ? C57 N71 Co1 N48 -96.6(5) . . . . ? C21 N71 Co1 N48 86.1(4) . . . . ? C8 N19 Co1 O1 150.6(6) . . . . ? C33 N19 Co1 O1 -30.9(9) . . . . ? C8 N19 Co1 N32 -86.9(5) . . . . ? C33 N19 Co1 N32 91.7(4) . . . . ? C8 N19 Co1 N26 7.5(5) . . . . ? C33 N19 Co1 N26 -174.0(3) . . . . ? C8 N19 Co1 N71 179.9(5) . . . . ? C33 N19 Co1 N71 -1.6(3) . . . . ? C8 N19 Co1 N48 82.3(5) . . . . ? C33 N19 Co1 N48 -99.1(4) . . . . ? C52 N48 Co1 O1 -89.3(5) . . . . ? C28 N48 Co1 O1 90.1(4) . . . . ? C52 N48 Co1 N32 137.3(8) . . . . ? C28 N48 Co1 N32 -43.3(10) . . . . ? C52 N48 Co1 N26 -178.3(5) . . . . ? C28 N48 Co1 N26 1.1(4) . . . . ? C52 N48 Co1 N71 1.6(5) . . . . ? C28 N48 Co1 N71 -179.0(4) . . . . ? C52 N48 Co1 N19 78.1(5) . . . . ? C28 N48 Co1 N19 -102.5(4) . . . . ? C38 N35 Co2 N6 -27.0(16) . . . . ? C38 N35 Co2 N20 -119.0(16) . . . . ? C38 N35 Co2 N23 67.1(16) . . . . ? C38 N35 Co2 N4 144.4(16) . . . . ? C38 N35 Co2 N12 -129.5(15) . . . . ? C56 N6 Co2 N35 -132(4) . . . . ? C56 N6 Co2 N20 -39(4) . . . . ? C56 N6 Co2 N23 134(4) . . . . ? C56 N6 Co2 N4 101(4) . . . . ? C56 N6 Co2 N12 38(4) . . . . ? C80 N20 Co2 N35 2.6(5) . . . . ? C86 N20 Co2 N35 178.8(4) . . . . ? C80 N20 Co2 N6 -91.2(5) . . . . ? C86 N20 Co2 N6 85.0(4) . . . . ? C80 N20 Co2 N23 142.0(10) . . . . ? C86 N20 Co2 N23 -41.9(13) . . . . ? C80 N20 Co2 N4 95.7(5) . . . . ? C86 N20 Co2 N4 -88.1(4) . . . . ? C80 N20 Co2 N12 -179.3(5) . . . . ? C86 N20 Co2 N12 -3.1(4) . . . . ? C88 N23 Co2 N35 -86.6(5) . . . . ? C25 N23 Co2 N35 92.2(4) . . . . ? C88 N23 Co2 N6 7.4(5) . . . . ? C25 N23 Co2 N6 -173.9(4) . . . . ? C88 N23 Co2 N20 134.1(10) . . . . ? C25 N23 Co2 N20 -47.1(12) . . . . ? C88 N23 Co2 N4 -178.5(5) . . . . ? C25 N23 Co2 N4 0.2(3) . . . . ? C88 N23 Co2 N12 96.3(5) . . . . ? C25 N23 Co2 N12 -84.9(4) . . . . ? C64 N4 Co2 N35 86.7(5) . . . . ? C68 N4 Co2 N35 -94.1(4) . . . . ? C64 N4 Co2 N6 -146.4(9) . . . . ? C68 N4 Co2 N6 32.9(11) . . . . ? C64 N4 Co2 N20 -6.4(5) . . . . ? C68 N4 Co2 N20 172.8(3) . . . . ? C64 N4 Co2 N23 -179.6(5) . . . . ? C68 N4 Co2 N23 -0.4(3) . . . . ? C64 N4 Co2 N12 -83.2(5) . . . . ? C68 N4 Co2 N12 96.1(3) . . . . ? C47 N12 Co2 N35 -168.0(9) . . . . ? C10 N12 Co2 N35 12.9(13) . . . . ? C47 N12 Co2 N6 89.0(5) . . . . ? C10 N12 Co2 N6 -90.1(4) . . . . ? C47 N12 Co2 N20 -178.8(5) . . . . ? C10 N12 Co2 N20 2.1(4) . . . . ? C47 N12 Co2 N23 -4.6(5) . . . . ? C10 N12 Co2 N23 176.2(4) . . . . ? C47 N12 Co2 N4 -81.4(5) . . . . ? C10 N12 Co2 N4 99.5(4) . . . . ? C6 N85 Co3 N11 75(3) . . . . ? C6A N85 Co3 N11 -108.5(16) . . . . ? C6 N85 Co3 N45 169(3) . . . . ? C6A N85 Co3 N45 -14.8(16) . . . . ? C6 N85 Co3 N30 -98(3) . . . . ? C6A N85 Co3 N30 78.3(16) . . . . ? C6 N85 Co3 N3 -96(3) . . . . ? C6A N85 Co3 N3 81(2) . . . . ? C6 N85 Co3 N77 -3(3) . . . . ? C6A N85 Co3 N77 173.8(16) . . . . ? C76 N11 Co3 N85 86.4(5) . . . . ? C82 N11 Co3 N85 -94.1(4) . . . . ? C76 N11 Co3 N45 -12.2(5) . . . . ? C82 N11 Co3 N45 167.3(4) . . . . ? C76 N11 Co3 N30 -134.6(9) . . . . ? C82 N11 Co3 N30 44.9(12) . . . . ? C76 N11 Co3 N3 -95.1(5) . . . . ? C82 N11 Co3 N3 84.4(4) . . . . ? C76 N11 Co3 N77 179.9(5) . . . . ? C82 N11 Co3 N77 -0.6(4) . . . . ? C73 N45 Co3 N85 168.3(6) . . . . ? C73 N45 Co3 N11 -96.8(6) . . . . ? C73 N45 Co3 N30 74.5(6) . . . . ? C73 N45 Co3 N3 -2.5(6) . . . . ? C73 N45 Co3 N77 -46.1(10) . . . . ? C67 N30 Co3 N85 -0.2(5) . . . . ? C54 N30 Co3 N85 -174.9(4) . . . . ? C67 N30 Co3 N11 -139.2(9) . . . . ? C54 N30 Co3 N11 46.0(12) . . . . ? C67 N30 Co3 N45 98.3(5) . . . . ? C54 N30 Co3 N45 -76.4(4) . . . . ? C67 N30 Co3 N3 -179.8(5) . . . . ? C54 N30 Co3 N3 5.5(4) . . . . ? C67 N30 Co3 N77 -94.9(5) . . . . ? C54 N30 Co3 N77 90.4(4) . . . . ? C51 N3 Co3 N85 -178.5(12) . . . . ? C42 N3 Co3 N85 -8.1(15) . . . . ? C51 N3 Co3 N11 10.6(5) . . . . ? C42 N3 Co3 N11 -179.0(4) . . . . ? C51 N3 Co3 N45 -81.9(5) . . . . ? C42 N3 Co3 N45 88.5(4) . . . . ? C51 N3 Co3 N30 -176.1(5) . . . . ? C42 N3 Co3 N30 -5.7(4) . . . . ? C51 N3 Co3 N77 87.6(5) . . . . ? C42 N3 Co3 N77 -102.0(4) . . . . ? C18 N77 Co3 N85 -88.0(5) . . . . ? C83 N77 Co3 N85 95.2(4) . . . . ? C18 N77 Co3 N11 178.4(5) . . . . ? C83 N77 Co3 N11 1.6(3) . . . . ? C18 N77 Co3 N45 126.1(7) . . . . ? C83 N77 Co3 N45 -50.8(8) . . . . ? C18 N77 Co3 N30 5.8(5) . . . . ? C83 N77 Co3 N30 -171.1(3) . . . . ? C18 N77 Co3 N3 82.8(5) . . . . ? C83 N77 Co3 N3 -94.1(4) . . . . ? C34 N43 Co4 N50 -171.9(18) . . . . ? C34 N43 Co4 N17 -79.0(19) . . . . ? C34 N43 Co4 N7 97.2(19) . . . . ? C34 N43 Co4 N24 -1.7(19) . . . . ? C34 N43 Co4 N2 56(2) . . . . ? C29 N50 Co4 N43 -170.5(6) . . . . ? C29 N50 Co4 N17 97.2(6) . . . . ? C29 N50 Co4 N7 -77.4(6) . . . . ? C29 N50 Co4 N24 42.5(9) . . . . ? C29 N50 Co4 N2 -0.6(6) . . . . ? C49 N17 Co4 N43 -86.0(5) . . . . ? C40 N17 Co4 N43 92.6(4) . . . . ? C49 N17 Co4 N50 19.8(5) . . . . ? C40 N17 Co4 N50 -161.6(4) . . . . ? C49 N17 Co4 N7 133.1(15) . . . . ? C40 N17 Co4 N7 -48.2(17) . . . . ? C49 N17 Co4 N24 -175.5(5) . . . . ? C40 N17 Co4 N24 3.1(4) . . . . ? C49 N17 Co4 N2 103.5(4) . . . . ? C40 N17 Co4 N2 -77.8(4) . . . . ? C55 N7 Co4 N43 12.2(5) . . . . ? C63 N7 Co4 N43 -175.0(4) . . . . ? C55 N7 Co4 N50 -93.5(4) . . . . ? C63 N7 Co4 N50 79.3(4) . . . . ? C55 N7 Co4 N17 153.0(15) . . . . ? C63 N7 Co4 N17 -34.2(18) . . . . ? C55 N7 Co4 N24 102.6(4) . . . . ? C63 N7 Co4 N24 -84.7(4) . . . . ? C55 N7 Co4 N2 -176.8(5) . . . . ? C63 N7 Co4 N2 -4.0(3) . . . . ? C36 N24 Co4 N43 86.9(5) . . . . ? C22 N24 Co4 N43 -95.5(4) . . . . ? C36 N24 Co4 N50 -124.6(6) . . . . ? C22 N24 Co4 N50 53.0(7) . . . . ? C36 N24 Co4 N17 178.6(5) . . . . ? C22 N24 Co4 N17 -3.8(4) . . . . ? C36 N24 Co4 N7 -6.0(5) . . . . ? C22 N24 Co4 N7 171.6(4) . . . . ? C36 N24 Co4 N2 -81.5(5) . . . . ? C22 N24 Co4 N2 96.1(4) . . . . ? C75 N2 Co4 N43 -143.3(7) . . . . ? C61 N2 Co4 N43 46.6(9) . . . . ? C75 N2 Co4 N50 83.0(5) . . . . ? C61 N2 Co4 N50 -87.1(4) . . . . ? C75 N2 Co4 N17 -8.4(5) . . . . ? C61 N2 Co4 N17 -178.5(3) . . . . ? C75 N2 Co4 N7 174.6(5) . . . . ? C61 N2 Co4 N7 4.5(3) . . . . ? C75 N2 Co4 N24 -84.4(5) . . . . ? C61 N2 Co4 N24 105.4(4) . . . . ? N85 C6A Se12 O4 -72(12) . . . 1_655 ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 3.136 _refine_diff_density_min -4.572 _refine_diff_density_rms 0.165