# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'Claus Feldmann' _publ_contact_author_address ;Institute of Inorganic Chemistry Karlsruhe Institute of Technology (KIT) Engesserstra\&se 15, D-76131 Karlsruhe Germany ; _publ_contact_author_email claus.feldmann@kit.edu loop_ _publ_author_name _publ_author_address S.Wolf ;Institute of Inorganic Chemistry Karlsruhe Institute of Technology (KIT) Engesserstra\&se 15, D-76131 Karlsruhe Germany ; C.Feldmann ;Institute of Inorganic Chemistry Karlsruhe Institute of Technology (KIT) Engesserstra\&se 15, D-76131 Karlsruhe Germany ; data_p-1 _database_code_depnum_ccdc_archive 'CCDC 875523' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H8 Co7 F12 I2 N6 O32 S4 Sn2' _chemical_formula_weight 2392.49 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.826(2) _cell_length_b 11.991(2) _cell_length_c 13.470(3) _cell_angle_alpha 103.02(3) _cell_angle_beta 94.88(3) _cell_angle_gamma 99.91(3) _cell_volume 1817.9(6) _cell_formula_units_Z 1 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 58.53 _exptl_crystal_description ? _exptl_crystal_colour red _exptl_crystal_size_max 0.0950 _exptl_crystal_size_mid 0.0715 _exptl_crystal_size_min 0.0560 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.185 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1137 _exptl_absorpt_coefficient_mu 3.310 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17631 _diffrn_reflns_av_R_equivalents 0.0591 _diffrn_reflns_av_sigmaI/netI 0.0912 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 29.26 _reflns_number_total 9038 _reflns_number_gt 5098 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9038 _refine_ls_number_parameters 493 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0925 _refine_ls_R_factor_gt 0.0448 _refine_ls_wR_factor_ref 0.0790 _refine_ls_wR_factor_gt 0.0722 _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_restrained_S_all 1.122 _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 Co4 Co 0.0000 0.0000 0.0000 0.0275(2) Uani 1 2 d S . . S1 S 0.01657(14) 0.10500(14) 0.24740(12) 0.0437(4) Uani 1 1 d . . . S2 S -0.15958(14) 0.23342(13) 0.26240(12) 0.0428(4) Uani 1 1 d . . . F1 F 0.2104(4) 0.0971(5) 0.3435(4) 0.0964(17) Uani 1 1 d . . . F2 F 0.2080(5) 0.2541(5) 0.3015(6) 0.132(3) Uani 1 1 d . . . F3 F 0.1229(5) 0.2208(6) 0.4242(4) 0.137(3) Uani 1 1 d . . . F4 F -0.2138(5) 0.3974(4) 0.3993(4) 0.0938(15) Uani 1 1 d . . . F5 F -0.0517(5) 0.4427(4) 0.3525(5) 0.117(2) Uani 1 1 d . . . F6 F -0.0729(5) 0.3282(5) 0.4512(4) 0.115(2) Uani 1 1 d . . . O13 O 0.0624(4) 0.0583(4) 0.1548(3) 0.0530(12) Uani 1 1 d . . . O14 O -0.0400(5) 0.0225(4) 0.2940(5) 0.0855(18) Uani 1 1 d . . . O15 O -0.2286(4) 0.1454(4) 0.2961(4) 0.0538(12) Uani 1 1 d . . . O16 O -0.2128(4) 0.2791(4) 0.1866(3) 0.0612(14) Uani 1 1 d . . . N1 N 0.1695(4) 0.0048(4) -0.0260(4) 0.0354(11) Uani 1 1 d . . . N2 N -0.0103(4) -0.1718(4) 0.0110(4) 0.0385(12) Uani 1 1 d . . . N3 N -0.0387(4) 0.2092(4) 0.2336(4) 0.0421(12) Uani 1 1 d . . . C13 C 0.2647(5) 0.0032(5) -0.0224(4) 0.0356(14) Uani 1 1 d . . . C14 C 0.3865(5) 0.0007(5) -0.0133(4) 0.0353(14) Uani 1 1 d . . . C15 C 0.4376(5) -0.0376(5) -0.0971(4) 0.0400(15) Uani 1 1 d . . . H15 H 0.3941 -0.0624 -0.1617 0.048 Uiso 1 1 calc R . . C16 C 0.4451(5) 0.0400(5) 0.0869(5) 0.0378(14) Uani 1 1 d . . . H16 H 0.4077 0.0661 0.1430 0.045 Uiso 1 1 calc R . . C17 C -0.0083(5) -0.2666(5) 0.0092(4) 0.0383(14) Uani 1 1 d . . . C18 C -0.0042(5) -0.3856(5) 0.0046(4) 0.0357(14) Uani 1 1 d . . . C19 C 0.0806(5) -0.4344(5) -0.0440(5) 0.0404(15) Uani 1 1 d . . . H19 H 0.1346 -0.3897 -0.0728 0.048 Uiso 1 1 calc R . . C20 C -0.0843(5) -0.4508(5) 0.0493(5) 0.0418(15) Uani 1 1 d . . . H20 H -0.1402 -0.4168 0.0826 0.050 Uiso 1 1 calc R . . C21 C 0.1495(8) 0.1768(8) 0.3314(7) 0.077(3) Uani 1 1 d . . . C22 C -0.1198(8) 0.3579(7) 0.3693(7) 0.068(2) Uani 1 1 d . . . I1 I 0.42278(4) 0.67731(4) 0.04269(3) 0.05281(13) Uani 1 1 d . . . Sn1 Sn 0.43532(4) 0.67995(3) 0.24764(3) 0.03459(11) Uani 1 1 d . . . Co1 Co 0.47036(7) 0.47355(7) 0.25830(6) 0.0375(2) Uani 1 1 d . . . Co2 Co 0.60924(7) 0.84563(6) 0.34238(6) 0.0384(2) Uani 1 1 d . . . Co3 Co 0.23465(7) 0.71973(7) 0.29944(6) 0.0399(2) Uani 1 1 d . . . O1 O 0.3745(5) 0.5243(4) 0.4530(4) 0.0605(13) Uani 1 1 d . . . O2 O 0.5211(5) 0.2536(4) 0.2916(4) 0.0662(14) Uani 1 1 d . . . O3 O 0.3036(5) 0.3658(4) 0.0745(4) 0.0693(15) Uani 1 1 d . . . O4 O 0.7074(5) 0.5533(4) 0.2238(5) 0.0788(17) Uani 1 1 d . . . O5 O 0.6059(4) 0.7156(4) 0.5012(3) 0.0644(15) Uani 1 1 d . . . O6 O 0.8079(4) 1.0142(4) 0.4663(4) 0.0599(13) Uani 1 1 d . . . O7 O 0.4541(4) 1.0105(4) 0.3406(4) 0.0705(16) Uani 1 1 d . . . O8 O 0.7318(5) 0.7931(5) 0.1630(4) 0.0743(16) Uani 1 1 d . . . O9 O 0.1451(4) 0.4706(4) 0.2208(4) 0.0695(15) Uani 1 1 d . . . O10 O 0.0100(5) 0.7658(6) 0.3554(5) 0.095(2) Uani 1 1 d . . . O11 O 0.3572(4) 0.8021(4) 0.5082(3) 0.0635(14) Uani 1 1 d . . . O12 O 0.2430(4) 0.8767(5) 0.1628(4) 0.0691(15) Uani 1 1 d . . . C1 C 0.4125(6) 0.5083(5) 0.3767(5) 0.0456(17) Uani 1 1 d . . . C2 C 0.5007(6) 0.3397(5) 0.2777(5) 0.0445(16) Uani 1 1 d . . . C3 C 0.3678(6) 0.4098(5) 0.1451(5) 0.0494(17) Uani 1 1 d . . . C4 C 0.6125(7) 0.5269(5) 0.2396(6) 0.056(2) Uani 1 1 d . . . C5 C 0.6058(5) 0.7633(5) 0.4365(5) 0.0437(16) Uani 1 1 d . . . C6 C 0.7303(6) 0.9507(5) 0.4157(5) 0.0457(16) Uani 1 1 d . . . C7 C 0.5137(6) 0.9442(5) 0.3394(5) 0.0536(19) Uani 1 1 d . . . C8 C 0.6825(7) 0.8104(6) 0.2306(6) 0.0527(18) Uani 1 1 d . . . C9 C 0.1829(6) 0.5712(6) 0.2510(5) 0.0502(17) Uani 1 1 d . . . C10 C 0.0973(7) 0.7510(7) 0.3356(6) 0.0588(19) Uani 1 1 d . . . C11 C 0.3111(6) 0.7688(6) 0.4259(5) 0.0503(17) Uani 1 1 d . . . C12 C 0.2436(5) 0.8155(5) 0.2172(5) 0.0472(17) 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 Co4 0.0197(5) 0.0258(5) 0.0384(6) 0.0086(4) 0.0040(5) 0.0074(4) S1 0.0421(9) 0.0478(9) 0.0419(8) 0.0103(7) 0.0064(8) 0.0114(7) S2 0.0414(9) 0.0501(9) 0.0413(8) 0.0163(7) 0.0109(8) 0.0112(7) F1 0.084(4) 0.134(4) 0.070(3) 0.006(3) -0.021(3) 0.058(3) F2 0.062(4) 0.104(4) 0.216(8) 0.062(5) -0.046(4) -0.022(3) F3 0.111(5) 0.216(6) 0.058(3) -0.045(4) -0.027(3) 0.083(5) F4 0.085(4) 0.102(4) 0.100(4) 0.004(3) 0.052(3) 0.040(3) F5 0.096(4) 0.070(3) 0.149(5) -0.034(3) 0.055(4) -0.020(3) F6 0.116(5) 0.156(5) 0.054(3) -0.019(3) -0.016(3) 0.050(4) O13 0.050(3) 0.072(3) 0.036(2) -0.001(2) 0.002(2) 0.031(2) O14 0.087(4) 0.075(4) 0.125(5) 0.065(4) 0.044(4) 0.029(3) O15 0.041(3) 0.061(3) 0.067(3) 0.030(2) 0.013(2) 0.008(2) O16 0.062(3) 0.086(3) 0.056(3) 0.042(3) 0.012(3) 0.035(3) N1 0.025(3) 0.039(3) 0.045(3) 0.010(2) 0.010(2) 0.011(2) N2 0.029(3) 0.037(3) 0.053(3) 0.016(2) 0.006(2) 0.009(2) N3 0.045(3) 0.045(3) 0.042(3) 0.014(2) 0.014(3) 0.014(2) C13 0.034(3) 0.042(3) 0.033(3) 0.013(2) 0.007(3) 0.008(3) C14 0.021(3) 0.042(3) 0.044(3) 0.014(3) 0.009(3) 0.004(2) C15 0.022(3) 0.065(4) 0.032(3) 0.010(3) 0.009(3) 0.006(3) C16 0.017(3) 0.055(4) 0.039(3) 0.003(3) 0.011(3) 0.008(3) C17 0.037(3) 0.036(3) 0.043(3) 0.012(3) 0.002(3) 0.008(3) C18 0.037(3) 0.030(3) 0.046(3) 0.016(2) 0.008(3) 0.010(2) C19 0.037(3) 0.033(3) 0.056(4) 0.023(3) 0.010(3) 0.003(3) C20 0.042(4) 0.036(3) 0.052(4) 0.016(3) 0.010(3) 0.013(3) C21 0.071(6) 0.090(6) 0.062(5) -0.012(5) -0.011(5) 0.045(5) C22 0.057(5) 0.069(5) 0.072(5) 0.005(4) 0.021(5) 0.008(4) I1 0.0573(3) 0.0704(3) 0.0321(2) 0.01466(19) 0.0076(2) 0.0126(2) Sn1 0.0345(2) 0.0389(2) 0.0308(2) 0.00887(16) 0.00468(18) 0.00754(17) Co1 0.0368(5) 0.0392(4) 0.0367(4) 0.0073(3) 0.0060(4) 0.0096(4) Co2 0.0381(5) 0.0401(4) 0.0364(4) 0.0110(3) 0.0034(4) 0.0043(4) Co3 0.0347(5) 0.0484(5) 0.0391(4) 0.0120(4) 0.0077(4) 0.0121(4) O1 0.074(4) 0.077(3) 0.044(3) 0.024(2) 0.023(3) 0.030(3) O2 0.079(4) 0.056(3) 0.073(3) 0.020(2) 0.017(3) 0.028(3) O3 0.062(3) 0.082(4) 0.049(3) -0.007(2) -0.008(3) 0.012(3) O4 0.049(3) 0.067(3) 0.124(5) 0.026(3) 0.027(4) 0.010(3) O5 0.070(4) 0.070(3) 0.049(3) 0.026(2) -0.016(3) -0.004(3) O6 0.048(3) 0.062(3) 0.063(3) 0.015(2) 0.000(3) -0.003(2) O7 0.063(3) 0.050(3) 0.094(4) 0.015(3) -0.013(3) 0.014(3) O8 0.067(4) 0.092(4) 0.057(3) 0.009(3) 0.031(3) -0.005(3) O9 0.050(3) 0.063(3) 0.085(4) 0.006(3) 0.000(3) 0.004(3) O10 0.054(4) 0.131(5) 0.117(5) 0.035(4) 0.037(4) 0.042(4) O11 0.054(3) 0.093(4) 0.038(2) 0.005(2) 0.006(3) 0.012(3) O12 0.062(3) 0.090(4) 0.074(3) 0.045(3) 0.012(3) 0.031(3) C1 0.052(4) 0.038(3) 0.045(4) 0.008(3) -0.001(4) 0.010(3) C2 0.047(4) 0.042(4) 0.044(3) 0.006(3) 0.014(3) 0.010(3) C3 0.048(4) 0.048(4) 0.050(4) 0.002(3) 0.014(4) 0.012(3) C4 0.052(5) 0.035(3) 0.077(5) 0.013(3) -0.008(4) 0.003(3) C5 0.035(3) 0.038(3) 0.051(4) 0.010(3) -0.009(3) -0.003(3) C6 0.054(4) 0.041(3) 0.044(3) 0.013(3) 0.005(3) 0.012(3) C7 0.057(5) 0.042(4) 0.054(4) 0.008(3) -0.012(4) 0.004(3) C8 0.054(5) 0.055(4) 0.044(4) 0.009(3) 0.009(4) 0.001(3) C9 0.038(4) 0.069(5) 0.045(4) 0.015(3) 0.007(3) 0.012(3) C10 0.047(4) 0.078(5) 0.054(4) 0.012(4) 0.011(4) 0.022(4) C11 0.043(4) 0.060(4) 0.055(4) 0.018(3) 0.020(4) 0.014(3) C12 0.033(3) 0.048(4) 0.061(4) 0.017(3) -0.003(3) 0.009(3) _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 Co4 N1 2.057(5) . ? Co4 N1 2.057(5) 2 ? Co4 O13 2.070(4) 2 ? Co4 O13 2.070(4) . ? Co4 N2 2.082(4) 2 ? Co4 N2 2.082(4) . ? S1 O14 1.395(5) . ? S1 O13 1.438(5) . ? S1 N3 1.545(5) . ? S1 C21 1.812(8) . ? S2 O15 1.403(4) . ? S2 O16 1.414(4) . ? S2 N3 1.571(6) . ? S2 C22 1.788(8) . ? F1 C21 1.321(9) . ? F2 C21 1.223(11) . ? F3 C21 1.329(10) . ? F4 C22 1.340(9) . ? F5 C22 1.259(9) . ? F6 C22 1.339(9) . ? N1 C13 1.126(7) . ? N2 C17 1.136(6) . ? C13 C14 1.442(8) . ? C14 C15 1.353(9) . ? C14 C16 1.401(7) . ? C15 C16 1.388(8) 2_655 ? C15 H15 0.9300 . ? C16 C15 1.388(8) 2_655 ? C16 H16 0.9300 . ? C17 C18 1.423(7) . ? C18 C19 1.385(9) . ? C18 C20 1.387(8) . ? C19 C20 1.370(7) 2_545 ? C19 H19 0.9300 . ? C20 C19 1.370(7) 2_545 ? C20 H20 0.9300 . ? I1 Sn1 2.7448(8) . ? Sn1 Co2 2.6096(14) . ? Sn1 Co1 2.6117(10) . ? Sn1 Co3 2.6205(12) . ? Co1 C4 1.752(8) . ? Co1 C2 1.773(7) . ? Co1 C1 1.781(8) . ? Co1 C3 1.794(6) . ? Co2 C5 1.773(6) . ? Co2 C7 1.774(7) . ? Co2 C6 1.786(6) . ? Co2 C8 1.806(9) . ? Co3 C9 1.733(7) . ? Co3 C12 1.763(7) . ? Co3 C11 1.781(7) . ? Co3 C10 1.810(8) . ? O1 C1 1.146(8) . ? O2 C2 1.150(7) . ? O3 C3 1.128(7) . ? O4 C4 1.164(9) . ? O5 C5 1.145(7) . ? O6 C6 1.143(7) . ? O7 C7 1.149(8) . ? O8 C8 1.121(9) . ? O9 C9 1.177(7) . ? O10 C10 1.122(9) . ? O11 C11 1.144(7) . ? O12 C12 1.148(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Co4 N1 180.0(4) . 2 ? N1 Co4 O13 93.17(19) . 2 ? N1 Co4 O13 86.83(19) 2 2 ? N1 Co4 O13 86.83(19) . . ? N1 Co4 O13 93.17(19) 2 . ? O13 Co4 O13 180.00(10) 2 . ? N1 Co4 N2 91.40(19) . 2 ? N1 Co4 N2 88.60(19) 2 2 ? O13 Co4 N2 89.84(18) 2 2 ? O13 Co4 N2 90.16(18) . 2 ? N1 Co4 N2 88.60(19) . . ? N1 Co4 N2 91.40(19) 2 . ? O13 Co4 N2 90.16(18) 2 . ? O13 Co4 N2 89.84(18) . . ? N2 Co4 N2 180.0(3) 2 . ? O14 S1 O13 115.5(3) . . ? O14 S1 N3 120.0(3) . . ? O13 S1 N3 109.3(3) . . ? O14 S1 C21 106.4(5) . . ? O13 S1 C21 100.4(4) . . ? N3 S1 C21 102.3(3) . . ? O15 S2 O16 117.3(3) . . ? O15 S2 N3 115.9(3) . . ? O16 S2 N3 109.5(3) . . ? O15 S2 C22 107.1(4) . . ? O16 S2 C22 102.5(4) . . ? N3 S2 C22 102.3(3) . . ? S1 O13 Co4 136.1(3) . . ? C13 N1 Co4 166.9(5) . . ? C17 N2 Co4 172.8(5) . . ? S1 N3 S2 127.2(3) . . ? N1 C13 C14 177.5(6) . . ? C15 C14 C16 124.0(5) . . ? C15 C14 C13 120.8(5) . . ? C16 C14 C13 115.2(6) . . ? C14 C15 C16 120.1(5) . 2_655 ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 2_655 . ? C15 C16 C14 116.0(6) 2_655 . ? C15 C16 H16 122.0 2_655 . ? C14 C16 H16 122.0 . . ? N2 C17 C18 178.4(7) . . ? C19 C18 C20 120.9(5) . . ? C19 C18 C17 119.3(5) . . ? C20 C18 C17 119.8(6) . . ? C20 C19 C18 119.5(6) 2_545 . ? C20 C19 H19 120.3 2_545 . ? C18 C19 H19 120.3 . . ? C19 C20 C18 119.7(6) 2_545 . ? C19 C20 H20 120.2 2_545 . ? C18 C20 H20 120.2 . . ? F2 C21 F1 110.3(9) . . ? F2 C21 F3 109.5(8) . . ? F1 C21 F3 105.4(7) . . ? F2 C21 S1 114.1(6) . . ? F1 C21 S1 108.7(6) . . ? F3 C21 S1 108.5(7) . . ? F5 C22 F6 109.0(7) . . ? F5 C22 F4 107.0(7) . . ? F6 C22 F4 104.6(7) . . ? F5 C22 S2 114.6(7) . . ? F6 C22 S2 110.5(6) . . ? F4 C22 S2 110.6(6) . . ? Co2 Sn1 Co1 112.15(3) . . ? Co2 Sn1 Co3 113.39(4) . . ? Co1 Sn1 Co3 113.51(4) . . ? Co2 Sn1 I1 106.92(4) . . ? Co1 Sn1 I1 105.20(4) . . ? Co3 Sn1 I1 104.80(4) . . ? C4 Co1 C2 94.1(3) . . ? C4 Co1 C1 124.8(3) . . ? C2 Co1 C1 93.5(3) . . ? C4 Co1 C3 116.8(3) . . ? C2 Co1 C3 95.9(3) . . ? C1 Co1 C3 116.6(3) . . ? C4 Co1 Sn1 84.7(2) . . ? C2 Co1 Sn1 174.50(19) . . ? C1 Co1 Sn1 82.84(19) . . ? C3 Co1 Sn1 89.4(2) . . ? C5 Co2 C7 120.2(3) . . ? C5 Co2 C6 91.6(3) . . ? C7 Co2 C6 96.6(3) . . ? C5 Co2 C8 122.0(3) . . ? C7 Co2 C8 116.4(3) . . ? C6 Co2 C8 94.1(3) . . ? C5 Co2 Sn1 82.97(17) . . ? C7 Co2 Sn1 86.90(19) . . ? C6 Co2 Sn1 174.55(18) . . ? C8 Co2 Sn1 88.0(2) . . ? C9 Co3 C12 120.7(3) . . ? C9 Co3 C11 118.3(3) . . ? C12 Co3 C11 119.2(3) . . ? C9 Co3 C10 94.8(3) . . ? C12 Co3 C10 92.8(3) . . ? C11 Co3 C10 95.7(3) . . ? C9 Co3 Sn1 86.5(2) . . ? C12 Co3 Sn1 86.2(2) . . ? C11 Co3 Sn1 83.9(2) . . ? C10 Co3 Sn1 178.6(2) . . ? O1 C1 Co1 176.2(5) . . ? O2 C2 Co1 179.1(6) . . ? O3 C3 Co1 177.5(6) . . ? O4 C4 Co1 174.6(6) . . ? O5 C5 Co2 176.2(5) . . ? O6 C6 Co2 176.2(5) . . ? O7 C7 Co2 177.6(6) . . ? O8 C8 Co2 176.8(6) . . ? O9 C9 Co3 177.6(7) . . ? O10 C10 Co3 177.0(8) . . ? O11 C11 Co3 177.6(7) . . ? O12 C12 Co3 176.2(6) . . ? 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 O14 S1 O13 Co4 86.2(5) . . . . ? N3 S1 O13 Co4 -52.7(5) . . . . ? C21 S1 O13 Co4 -159.8(5) . . . . ? N1 Co4 O13 S1 167.2(4) . . . . ? N1 Co4 O13 S1 -12.8(4) 2 . . . ? O13 Co4 O13 S1 -105(63) 2 . . . ? N2 Co4 O13 S1 75.8(4) 2 . . . ? N2 Co4 O13 S1 -104.2(4) . . . . ? N1 Co4 N1 C13 15(94) 2 . . . ? O13 Co4 N1 C13 -151(2) 2 . . . ? O13 Co4 N1 C13 29(2) . . . . ? N2 Co4 N1 C13 120(2) 2 . . . ? N2 Co4 N1 C13 -60(2) . . . . ? N1 Co4 N2 C17 -35(4) . . . . ? N1 Co4 N2 C17 145(4) 2 . . . ? O13 Co4 N2 C17 58(4) 2 . . . ? O13 Co4 N2 C17 -122(4) . . . . ? N2 Co4 N2 C17 146(54) 2 . . . ? O14 S1 N3 S2 -3.0(6) . . . . ? O13 S1 N3 S2 133.8(4) . . . . ? C21 S1 N3 S2 -120.4(5) . . . . ? O15 S2 N3 S1 -5.9(5) . . . . ? O16 S2 N3 S1 -141.5(4) . . . . ? C22 S2 N3 S1 110.3(5) . . . . ? Co4 N1 C13 C14 -6(16) . . . . ? N1 C13 C14 C15 153(14) . . . . ? N1 C13 C14 C16 -26(15) . . . . ? C16 C14 C15 C16 0.2(10) . . . 2_655 ? C13 C14 C15 C16 -179.6(5) . . . 2_655 ? C15 C14 C16 C15 -0.2(10) . . . 2_655 ? C13 C14 C16 C15 179.6(5) . . . 2_655 ? Co4 N2 C17 C18 -7(25) . . . . ? N2 C17 C18 C19 22(23) . . . . ? N2 C17 C18 C20 -159(22) . . . . ? C20 C18 C19 C20 0.9(9) . . . 2_545 ? C17 C18 C19 C20 -179.5(5) . . . 2_545 ? C19 C18 C20 C19 -0.9(9) . . . 2_545 ? C17 C18 C20 C19 179.5(5) . . . 2_545 ? O14 S1 C21 F2 -178.5(7) . . . . ? O13 S1 C21 F2 60.8(8) . . . . ? N3 S1 C21 F2 -51.8(8) . . . . ? O14 S1 C21 F1 58.0(8) . . . . ? O13 S1 C21 F1 -62.7(8) . . . . ? N3 S1 C21 F1 -175.3(7) . . . . ? O14 S1 C21 F3 -56.2(8) . . . . ? O13 S1 C21 F3 -176.8(7) . . . . ? N3 S1 C21 F3 70.6(8) . . . . ? O15 S2 C22 F5 176.2(6) . . . . ? O16 S2 C22 F5 -59.7(7) . . . . ? N3 S2 C22 F5 53.8(7) . . . . ? O15 S2 C22 F6 52.6(7) . . . . ? O16 S2 C22 F6 176.7(6) . . . . ? N3 S2 C22 F6 -69.8(6) . . . . ? O15 S2 C22 F4 -62.8(7) . . . . ? O16 S2 C22 F4 61.3(7) . . . . ? N3 S2 C22 F4 174.8(6) . . . . ? Co2 Sn1 Co1 C4 -39.9(2) . . . . ? Co3 Sn1 Co1 C4 -170.0(2) . . . . ? I1 Sn1 Co1 C4 76.0(2) . . . . ? Co2 Sn1 Co1 C2 38(2) . . . . ? Co3 Sn1 Co1 C2 -93(2) . . . . ? I1 Sn1 Co1 C2 153(2) . . . . ? Co2 Sn1 Co1 C1 86.2(2) . . . . ? Co3 Sn1 Co1 C1 -44.0(2) . . . . ? I1 Sn1 Co1 C1 -158.0(2) . . . . ? Co2 Sn1 Co1 C3 -156.9(2) . . . . ? Co3 Sn1 Co1 C3 72.9(2) . . . . ? I1 Sn1 Co1 C3 -41.1(2) . . . . ? Co1 Sn1 Co2 C5 -42.4(2) . . . . ? Co3 Sn1 Co2 C5 87.8(2) . . . . ? I1 Sn1 Co2 C5 -157.2(2) . . . . ? Co1 Sn1 Co2 C7 -163.3(2) . . . . ? Co3 Sn1 Co2 C7 -33.1(2) . . . . ? I1 Sn1 Co2 C7 81.9(2) . . . . ? Co1 Sn1 Co2 C6 -33(2) . . . . ? Co3 Sn1 Co2 C6 97(2) . . . . ? I1 Sn1 Co2 C6 -148(2) . . . . ? Co1 Sn1 Co2 C8 80.2(2) . . . . ? Co3 Sn1 Co2 C8 -149.6(2) . . . . ? I1 Sn1 Co2 C8 -34.6(2) . . . . ? Co2 Sn1 Co3 C9 -160.8(2) . . . . ? Co1 Sn1 Co3 C9 -31.3(2) . . . . ? I1 Sn1 Co3 C9 83.0(2) . . . . ? Co2 Sn1 Co3 C12 78.1(2) . . . . ? Co1 Sn1 Co3 C12 -152.4(2) . . . . ? I1 Sn1 Co3 C12 -38.1(2) . . . . ? Co2 Sn1 Co3 C11 -41.8(2) . . . . ? Co1 Sn1 Co3 C11 87.7(2) . . . . ? I1 Sn1 Co3 C11 -158.1(2) . . . . ? Co2 Sn1 Co3 C10 34(9) . . . . ? Co1 Sn1 Co3 C10 163(9) . . . . ? I1 Sn1 Co3 C10 -82(9) . . . . ? C4 Co1 C1 O1 -116(9) . . . . ? C2 Co1 C1 O1 -19(9) . . . . ? C3 Co1 C1 O1 80(9) . . . . ? Sn1 Co1 C1 O1 165(9) . . . . ? C4 Co1 C2 O2 75(44) . . . . ? C1 Co1 C2 O2 -50(44) . . . . ? C3 Co1 C2 O2 -168(44) . . . . ? Sn1 Co1 C2 O2 -2(46) . . . . ? C4 Co1 C3 O3 104(15) . . . . ? C2 Co1 C3 O3 6(15) . . . . ? C1 Co1 C3 O3 -91(15) . . . . ? Sn1 Co1 C3 O3 -173(15) . . . . ? C2 Co1 C4 O4 32(7) . . . . ? C1 Co1 C4 O4 129(7) . . . . ? C3 Co1 C4 O4 -66(7) . . . . ? Sn1 Co1 C4 O4 -153(7) . . . . ? C7 Co2 C5 O5 -68(10) . . . . ? C6 Co2 C5 O5 30(10) . . . . ? C8 Co2 C5 O5 126(10) . . . . ? Sn1 Co2 C5 O5 -150(10) . . . . ? C5 Co2 C6 O6 4(10) . . . . ? C7 Co2 C6 O6 125(10) . . . . ? C8 Co2 C6 O6 -118(10) . . . . ? Sn1 Co2 C6 O6 -5(12) . . . . ? C5 Co2 C7 O7 71(18) . . . . ? C6 Co2 C7 O7 -25(18) . . . . ? C8 Co2 C7 O7 -123(18) . . . . ? Sn1 Co2 C7 O7 151(18) . . . . ? C5 Co2 C8 O8 -111(13) . . . . ? C7 Co2 C8 O8 83(13) . . . . ? C6 Co2 C8 O8 -17(13) . . . . ? Sn1 Co2 C8 O8 168(13) . . . . ? C12 Co3 C9 O9 -131(14) . . . . ? C11 Co3 C9 O9 65(14) . . . . ? C10 Co3 C9 O9 -34(14) . . . . ? Sn1 Co3 C9 O9 146(14) . . . . ? C9 Co3 C10 O10 -15(15) . . . . ? C12 Co3 C10 O10 106(15) . . . . ? C11 Co3 C10 O10 -134(15) . . . . ? Sn1 Co3 C10 O10 150(10) . . . . ? C9 Co3 C11 O11 -114(15) . . . . ? C12 Co3 C11 O11 82(15) . . . . ? C10 Co3 C11 O11 -15(15) . . . . ? Sn1 Co3 C11 O11 164(15) . . . . ? C9 Co3 C12 O12 70(10) . . . . ? C11 Co3 C12 O12 -126(10) . . . . ? C10 Co3 C12 O12 -27(10) . . . . ? Sn1 Co3 C12 O12 153(10) . . . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.911 _refine_diff_density_min -1.265 _refine_diff_density_rms 0.131