Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' _publ_contact_author ; Prof. Max Herberhold Laboratorium f\"ur Anorganische Chemie Universit\"atsstr. 30 D-95440 Bayreuth Germany ; _publ_contact_letter ; Please consider this CIF submission for publication as a Paper in Dalton Transactions. ; _publ_contact_author_phone '(49) 921 55 2540' _publ_contact_author_fax '(49) 921 55 2157' _publ_contact_author_email 'max.herberhold@uni-bayreuth.de' loop_ _publ_author_name _publ_author_address 'Herberhold, Max' ; Laboratorium f\"ur Anorganische Chemie Universit\"atsstr. 30 D-95440 Bayreuth Germany ; 'Yan, Hong' ; Laboratorium f\"ur Anorganische Chemie Universit\"atsstr. 30 95440 Bayreuth Germany ; 'Milius, Wolfgang' ; Laboratorium f\"ur Anorganische Chemie Universit\"atsstr. 30 95440 Bayreuth Germany ; 'Wrackmeyer, Bernd' ; Laboratorium f\"ur Anorganische Chemie Universit\"atsstr. 30 95440 Bayreuth Germany _publ_section_title ; Selective stepwise carborane substitution in B(3,6)-positions in Cp*Ir half-sandwich complexes containing a chelating 1,2-dicarba-closo-dodecaborane-1,2-dichalcogenolato ligand ; data_hy25c _database_code_CSD 156008 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H29 B10 Ir O2 Se2' _chemical_formula_weight 711.61 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' 'B' 'B' 0.0013 0.0007 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 22.222(4) _cell_length_b 15.913(3) _cell_length_c 14.628(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.50(3) _cell_angle_gamma 90.00 _cell_volume 4905.4(17) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.927 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2688 _exptl_absorpt_coefficient_mu 8.424 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details crystal shape refined by program HABITUS _exptl_special_details ; FACE -1 1 0 0.06300 FACE 1 -1 0 0.08000 FACE 1 0 -2 0.20300 FACE 1 -2 2 0.22200 FACE 6 5 0 0.12400 FACE -2 -1 2 0.23300 FACE 2 4 5 0.21600 FACE 2 1 -3 0.22000 FACE -1 0 0 0.06000 FACE 1 0 0 0.11000 ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18349 _diffrn_reflns_av_R_equivalents 0.0675 _diffrn_reflns_av_sigmaI/netI 0.0456 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 26.01 _reflns_number_total 4399 _reflns_number_gt 3460 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE IPDS' _computing_cell_refinement 'STOE CELL' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4399 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0493 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.0953 _refine_ls_wR_factor_gt 0.0882 _refine_ls_goodness_of_fit_ref 0.939 _refine_ls_restrained_S_all 0.939 _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 Ir Ir 0.165009(10) 0.133803(14) 0.110496(19) 0.02966(10) Uani 1 1 d . . . Se1 Se 0.06820(5) 0.13388(6) -0.12900(6) 0.0656(3) Uani 1 1 d . . . Se2 Se 0.18267(3) 0.26481(5) 0.02477(7) 0.0489(2) Uani 1 1 d . . . O1 O 0.2024(3) -0.0801(3) 0.0175(5) 0.0590(16) Uani 1 1 d . . . O2 O 0.2791(2) 0.0010(3) -0.0029(4) 0.0537(14) Uani 1 1 d . . . C1 C 0.0422(3) 0.2157(5) -0.0551(5) 0.0430(17) Uani 1 1 d . . . C2 C 0.0946(3) 0.2917(4) 0.0052(6) 0.0387(16) Uani 1 1 d . . . B3 B 0.0339(4) 0.3161(6) -0.0995(8) 0.055(2) Uani 1 1 d . . . HB3 H 0.0416 0.3341 -0.1676 0.066 Uiso 1 1 calc R . . B4 B -0.0327(4) 0.2534(6) -0.0940(8) 0.054(2) Uani 1 1 d . . . HB4 H -0.0700 0.2326 -0.1595 0.064 Uiso 1 1 calc R . . B5 B -0.0048(4) 0.1877(5) 0.0107(7) 0.047(2) Uani 1 1 d . . . HB5 H -0.0235 0.1241 0.0136 0.057 Uiso 1 1 calc R . . B6 B 0.0794(3) 0.2088(4) 0.0695(6) 0.0309(16) Uani 1 1 d . . . B7 B 0.0800(4) 0.3180(5) 0.1063(7) 0.046(2) Uani 1 1 d . . . HB7 H 0.1161 0.3401 0.1725 0.055 Uiso 1 1 calc R . . B8 B 0.0549(4) 0.3833(5) 0.0025(8) 0.054(2) Uani 1 1 d . . . HB8 H 0.0748 0.4463 -0.0003 0.064 Uiso 1 1 calc R . . B9 B -0.0265(4) 0.3589(6) -0.0584(8) 0.050(2) Uani 1 1 d . . . HB9 H -0.0596 0.4066 -0.1006 0.060 Uiso 1 1 calc R . . B10 B -0.0501(4) 0.2788(6) 0.0115(7) 0.049(2) Uani 1 1 d . . . HB10 H -0.0986 0.2748 0.0153 0.059 Uiso 1 1 calc R . . B11 B 0.0171(4) 0.2534(6) 0.1118(7) 0.047(2) Uani 1 1 d . . . HB11 H 0.0123 0.2328 0.1809 0.057 Uiso 1 1 calc R . . B12 B 0.0029(5) 0.3600(5) 0.0714(8) 0.052(2) Uani 1 1 d . . . HB12 H -0.0115 0.4086 0.1137 0.063 Uiso 1 1 calc R . . C3 C 0.1201(3) 0.0694(5) -0.0194(5) 0.0444(18) Uani 1 1 d . . . H3A H 0.1026 0.0144 -0.0112 0.053 Uiso 1 1 calc R . . C4 C 0.1859(3) 0.0693(5) -0.0068(5) 0.0416(17) Uani 1 1 d . . . H4A H 0.1972 0.1081 -0.0508 0.050 Uiso 1 1 calc R . . C5 C 0.2213(3) -0.0120(5) 0.0048(6) 0.0460(18) Uani 1 1 d . . . C6 C 0.3180(4) -0.0733(5) 0.0026(7) 0.063(2) Uani 1 1 d . . . H6A H 0.3582 -0.0573 -0.0036 0.094 Uiso 1 1 calc R . . H6B H 0.2968 -0.1112 -0.0486 0.094 Uiso 1 1 calc R . . H6C H 0.3246 -0.1006 0.0635 0.094 Uiso 1 1 calc R . . C7 C 0.1840(4) 0.0277(4) 0.2187(5) 0.0438(17) Uani 1 1 d . . . C8 C 0.1478(3) 0.0912(4) 0.2455(6) 0.0421(17) Uani 1 1 d . . . C9 C 0.1855(4) 0.1671(4) 0.2647(5) 0.0425(17) Uani 1 1 d . . . C10 C 0.2450(4) 0.1492(5) 0.2504(6) 0.0480(19) Uani 1 1 d . . . C11 C 0.2450(3) 0.0629(5) 0.2261(5) 0.0428(17) Uani 1 1 d . . . C12 C 0.1658(5) -0.0632(5) 0.2057(8) 0.077(3) Uani 1 1 d . . . H12A H 0.1811 -0.0915 0.2666 0.115 Uiso 1 1 calc R . . H12B H 0.1841 -0.0883 0.1611 0.115 Uiso 1 1 calc R . . H12C H 0.1204 -0.0680 0.1810 0.115 Uiso 1 1 calc R . . C13 C 0.0857(4) 0.0783(7) 0.2652(7) 0.068(3) Uani 1 1 d . . . H13A H 0.0939 0.0594 0.3304 0.102 Uiso 1 1 calc R . . H13B H 0.0608 0.0369 0.2216 0.102 Uiso 1 1 calc R . . H13C H 0.0627 0.1304 0.2561 0.102 Uiso 1 1 calc R . . C14 C 0.1728(5) 0.2422(6) 0.3211(7) 0.076(3) Uani 1 1 d . . . H14A H 0.1900 0.2311 0.3890 0.113 Uiso 1 1 calc R . . H14B H 0.1279 0.2511 0.3044 0.113 Uiso 1 1 calc R . . H14C H 0.1925 0.2915 0.3055 0.113 Uiso 1 1 calc R . . C15 C 0.2997(5) 0.2094(7) 0.2696(8) 0.083(3) Uani 1 1 d . . . H15A H 0.3267 0.2032 0.3350 0.125 Uiso 1 1 calc R . . H15B H 0.2839 0.2659 0.2593 0.125 Uiso 1 1 calc R . . H15C H 0.3235 0.1975 0.2266 0.125 Uiso 1 1 calc R . . C16 C 0.3020(4) 0.0126(7) 0.2231(7) 0.075(3) Uani 1 1 d . . . H16A H 0.3245 -0.0076 0.2866 0.112 Uiso 1 1 calc R . . H16B H 0.3295 0.0477 0.2005 0.112 Uiso 1 1 calc R . . H16C H 0.2882 -0.0342 0.1801 0.112 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 Ir 0.02626(14) 0.02751(14) 0.03434(18) 0.00036(10) 0.00836(10) 0.00322(9) Se1 0.0648(5) 0.0845(6) 0.0368(5) -0.0139(4) 0.0009(4) 0.0404(5) Se2 0.0330(3) 0.0458(4) 0.0722(6) 0.0219(4) 0.0228(3) 0.0053(3) O1 0.057(3) 0.040(3) 0.086(5) -0.010(3) 0.031(3) 0.005(2) O2 0.049(3) 0.043(3) 0.078(4) 0.009(3) 0.031(3) 0.020(2) C1 0.039(4) 0.054(4) 0.033(4) -0.002(3) 0.008(3) 0.019(3) C2 0.031(3) 0.037(4) 0.050(5) 0.012(3) 0.017(3) 0.005(3) B3 0.046(5) 0.061(6) 0.059(7) 0.018(5) 0.019(4) 0.023(4) B4 0.033(4) 0.057(5) 0.063(7) -0.002(5) 0.004(4) 0.014(4) B5 0.028(4) 0.046(5) 0.068(7) 0.006(4) 0.015(4) 0.000(3) B6 0.028(3) 0.031(4) 0.034(5) 0.000(3) 0.012(3) 0.005(3) B7 0.039(4) 0.033(4) 0.058(6) -0.005(4) 0.005(4) 0.011(3) B8 0.051(5) 0.036(5) 0.072(7) 0.008(4) 0.015(5) 0.012(4) B9 0.042(5) 0.053(5) 0.057(6) 0.005(4) 0.017(4) 0.024(4) B10 0.037(4) 0.049(5) 0.065(7) 0.001(4) 0.021(4) 0.012(4) B11 0.048(5) 0.048(5) 0.054(6) 0.004(4) 0.026(4) 0.020(4) B12 0.056(5) 0.047(5) 0.056(6) 0.001(4) 0.021(4) 0.031(4) C3 0.038(4) 0.047(4) 0.041(5) -0.013(3) 0.003(3) 0.005(3) C4 0.047(4) 0.047(4) 0.035(5) -0.004(3) 0.019(3) 0.013(3) C5 0.045(4) 0.045(4) 0.045(5) -0.007(3) 0.012(3) 0.009(3) C6 0.056(5) 0.052(5) 0.085(7) 0.005(4) 0.029(5) 0.027(4) C7 0.061(4) 0.036(4) 0.032(4) 0.005(3) 0.013(3) 0.003(3) C8 0.041(4) 0.042(4) 0.043(5) 0.011(3) 0.013(3) 0.002(3) C9 0.058(4) 0.037(3) 0.027(4) -0.001(3) 0.005(3) 0.007(3) C10 0.041(4) 0.048(4) 0.043(5) -0.001(3) -0.004(3) -0.002(3) C11 0.045(4) 0.053(4) 0.027(4) 0.001(3) 0.007(3) 0.014(3) C12 0.110(8) 0.037(4) 0.084(8) 0.010(4) 0.031(6) 0.002(5) C13 0.055(5) 0.092(7) 0.063(7) 0.029(5) 0.026(4) 0.004(5) C14 0.114(8) 0.060(5) 0.045(6) -0.012(4) 0.014(5) 0.028(5) C15 0.067(6) 0.090(7) 0.075(8) 0.004(6) -0.003(5) -0.030(5) C16 0.063(5) 0.093(7) 0.056(6) 0.006(5) 0.002(4) 0.043(5) _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 Ir C3 2.110(7) . ? Ir B6 2.163(7) . ? Ir C4 2.172(7) . ? Ir C9 2.219(7) . ? Ir C8 2.233(8) . ? Ir C7 2.261(7) . ? Ir C10 2.258(7) . ? Ir C11 2.321(7) . ? Ir Se2 2.5268(8) . ? Se1 C1 1.896(7) . ? Se1 C3 1.945(8) . ? Se2 C2 1.934(6) . ? O1 C5 1.197(9) . ? O2 C5 1.341(9) . ? O2 C6 1.452(8) . ? C1 B5 1.689(12) . ? C1 B4 1.690(10) . ? C1 C2 1.715(10) . ? C1 B3 1.712(12) . ? C1 B6 1.749(11) . ? C2 B7 1.666(12) . ? C2 B6 1.715(10) . ? C2 B8 1.698(10) . ? C2 B3 1.734(11) . ? B3 B9 1.772(13) . ? B3 B8 1.775(15) . ? B3 B4 1.808(14) . ? B4 B10 1.753(15) . ? B4 B9 1.750(13) . ? B4 B5 1.795(14) . ? B5 B10 1.766(11) . ? B5 B11 1.750(14) . ? B5 B6 1.825(10) . ? B6 B7 1.819(10) . ? B6 B11 1.829(11) . ? B7 B12 1.755(11) . ? B7 B11 1.756(13) . ? B7 B8 1.778(13) . ? B8 B9 1.788(13) . ? B8 B12 1.797(15) . ? B9 B12 1.802(15) . ? B9 B10 1.813(14) . ? B10 B12 1.781(14) . ? B10 B11 1.777(13) . ? B11 B12 1.791(12) . ? C3 C4 1.413(9) . ? C4 C5 1.496(10) . ? C7 C8 1.421(10) . ? C7 C11 1.440(11) . ? C7 C12 1.498(11) . ? C8 C9 1.447(10) . ? C8 C13 1.511(11) . ? C9 C10 1.430(11) . ? C9 C14 1.529(11) . ? C10 C11 1.418(10) . ? C10 C15 1.503(11) . ? C11 C16 1.511(11) . ? 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 C3 Ir B6 84.0(3) . . ? C3 Ir C4 38.5(3) . . ? B6 Ir C4 115.5(3) . . ? C3 Ir C9 156.5(3) . . ? B6 Ir C9 91.7(3) . . ? C4 Ir C9 152.8(3) . . ? C3 Ir C8 118.9(3) . . ? B6 Ir C8 91.7(3) . . ? C4 Ir C8 134.0(3) . . ? C9 Ir C8 37.9(3) . . ? C3 Ir C7 101.4(3) . . ? B6 Ir C7 123.9(3) . . ? C4 Ir C7 99.3(3) . . ? C9 Ir C7 62.2(3) . . ? C8 Ir C7 36.9(3) . . ? C3 Ir C10 151.6(3) . . ? B6 Ir C10 124.2(3) . . ? C4 Ir C10 117.6(3) . . ? C9 Ir C10 37.2(3) . . ? C8 Ir C10 62.5(3) . . ? C7 Ir C10 61.8(3) . . ? C3 Ir C11 117.0(3) . . ? B6 Ir C11 150.8(3) . . ? C4 Ir C11 92.3(3) . . ? C9 Ir C11 60.8(3) . . ? C8 Ir C11 60.9(3) . . ? C7 Ir C11 36.6(3) . . ? C10 Ir C11 36.1(3) . . ? C3 Ir Se2 93.3(2) . . ? B6 Ir Se2 70.7(2) . . ? C4 Ir Se2 83.8(2) . . ? C9 Ir Se2 107.05(19) . . ? C8 Ir Se2 141.89(19) . . ? C7 Ir Se2 160.0(2) . . ? C10 Ir Se2 99.1(2) . . ? C11 Ir Se2 124.0(2) . . ? C1 Se1 C3 95.8(3) . . ? C2 Se2 Ir 86.9(2) . . ? C5 O2 C6 116.0(6) . . ? B5 C1 B4 64.2(5) . . ? B5 C1 C2 109.5(6) . . ? B4 C1 C2 111.0(5) . . ? B5 C1 B3 116.8(6) . . ? B4 C1 B3 64.2(5) . . ? C2 C1 B3 60.8(5) . . ? B5 C1 B6 64.1(5) . . ? B4 C1 B6 117.6(6) . . ? C2 C1 B6 59.3(4) . . ? B3 C1 B6 114.4(6) . . ? B5 C1 Se1 119.9(5) . . ? B4 C1 Se1 119.8(5) . . ? C2 C1 Se1 119.8(5) . . ? B3 C1 Se1 116.1(6) . . ? B6 C1 Se1 115.0(4) . . ? B7 C2 B6 65.1(5) . . ? B7 C2 B8 63.8(5) . . ? B6 C2 B8 118.8(6) . . ? B7 C2 C1 110.0(5) . . ? B6 C2 C1 61.3(4) . . ? B8 C2 C1 109.3(5) . . ? B7 C2 B3 114.3(6) . . ? B6 C2 B3 115.0(6) . . ? B8 C2 B3 62.3(5) . . ? C1 C2 B3 59.5(5) . . ? B7 C2 Se2 113.5(5) . . ? B6 C2 Se2 96.6(4) . . ? B8 C2 Se2 133.4(5) . . ? C1 C2 Se2 114.2(4) . . ? B3 C2 Se2 130.3(5) . . ? C1 B3 C2 59.7(4) . . ? C1 B3 B9 103.4(7) . . ? C2 B3 B9 104.3(7) . . ? C1 B3 B8 106.0(7) . . ? C2 B3 B8 57.9(5) . . ? B9 B3 B8 60.6(6) . . ? C1 B3 B4 57.3(5) . . ? C2 B3 B4 104.8(6) . . ? B9 B3 B4 58.5(5) . . ? B8 B3 B4 107.2(7) . . ? C1 B4 B10 104.7(6) . . ? C1 B4 B9 105.3(6) . . ? B10 B4 B9 62.4(6) . . ? C1 B4 B5 57.9(5) . . ? B10 B4 B5 59.7(5) . . ? B9 B4 B5 109.4(7) . . ? C1 B4 B3 58.5(5) . . ? B10 B4 B3 108.9(7) . . ? B9 B4 B3 59.7(5) . . ? B5 B4 B3 107.0(6) . . ? C1 B5 B10 104.1(6) . . ? C1 B5 B11 105.5(6) . . ? B10 B5 B11 60.7(5) . . ? C1 B5 B4 57.9(5) . . ? B10 B5 B4 58.9(5) . . ? B11 B5 B4 107.5(6) . . ? C1 B5 B6 59.6(4) . . ? B10 B5 B6 110.3(6) . . ? B11 B5 B6 61.5(5) . . ? B4 B5 B6 108.7(6) . . ? C2 B6 C1 59.4(4) . . ? C2 B6 B7 56.2(5) . . ? C1 B6 B7 101.8(5) . . ? C2 B6 B5 103.5(5) . . ? C1 B6 B5 56.4(4) . . ? B7 B6 B5 103.0(5) . . ? C2 B6 B11 100.9(5) . . ? C1 B6 B11 99.8(5) . . ? B7 B6 B11 57.6(5) . . ? B5 B6 B11 57.2(5) . . ? C2 B6 Ir 105.5(4) . . ? C1 B6 Ir 114.0(4) . . ? B7 B6 Ir 121.5(4) . . ? B5 B6 Ir 135.2(5) . . ? B11 B6 Ir 144.5(5) . . ? C2 B7 B12 106.5(6) . . ? C2 B7 B11 106.0(6) . . ? B12 B7 B11 61.3(5) . . ? C2 B7 B8 59.0(5) . . ? B12 B7 B8 61.1(5) . . ? B11 B7 B8 110.1(6) . . ? C2 B7 B6 58.8(4) . . ? B12 B7 B6 111.3(6) . . ? B11 B7 B6 61.5(4) . . ? B8 B7 B6 109.6(6) . . ? C2 B8 B7 57.2(5) . . ? C2 B8 B9 105.1(6) . . ? B7 B8 B9 106.9(7) . . ? C2 B8 B3 59.9(5) . . ? B7 B8 B3 107.1(6) . . ? B9 B8 B3 59.6(5) . . ? C2 B8 B12 103.3(6) . . ? B7 B8 B12 58.8(5) . . ? B9 B8 B12 60.4(6) . . ? B3 B8 B12 107.6(7) . . ? B4 B9 B3 61.8(5) . . ? B4 B9 B12 106.9(7) . . ? B3 B9 B12 107.5(6) . . ? B4 B9 B8 109.2(6) . . ? B3 B9 B8 59.8(5) . . ? B12 B9 B8 60.1(6) . . ? B4 B9 B10 58.9(6) . . ? B3 B9 B10 107.9(6) . . ? B12 B9 B10 59.0(6) . . ? B8 B9 B10 107.4(6) . . ? B4 B10 B5 61.4(5) . . ? B4 B10 B12 107.7(7) . . ? B5 B10 B12 108.0(6) . . ? B4 B10 B11 108.3(6) . . ? B5 B10 B11 59.2(5) . . ? B12 B10 B11 60.5(5) . . ? B4 B10 B9 58.7(5) . . ? B5 B10 B9 107.8(6) . . ? B12 B10 B9 60.2(6) . . ? B11 B10 B9 108.0(6) . . ? B5 B11 B7 108.9(7) . . ? B5 B11 B10 60.1(5) . . ? B7 B11 B10 107.5(7) . . ? B5 B11 B12 108.3(7) . . ? B7 B11 B12 59.3(5) . . ? B10 B11 B12 59.9(5) . . ? B5 B11 B6 61.3(4) . . ? B7 B11 B6 60.9(4) . . ? B10 B11 B6 109.7(7) . . ? B12 B11 B6 109.2(6) . . ? B7 B12 B10 107.4(6) . . ? B7 B12 B9 107.3(7) . . ? B10 B12 B9 60.8(6) . . ? B7 B12 B8 60.1(5) . . ? B10 B12 B8 108.5(7) . . ? B9 B12 B8 59.6(6) . . ? B7 B12 B11 59.4(5) . . ? B10 B12 B11 59.7(5) . . ? B9 B12 B11 107.8(6) . . ? B8 B12 B11 107.7(6) . . ? C4 C3 Se1 115.2(6) . . ? C4 C3 Ir 73.1(4) . . ? Se1 C3 Ir 118.2(4) . . ? C3 C4 C5 120.0(7) . . ? C3 C4 Ir 68.4(4) . . ? C5 C4 Ir 123.8(5) . . ? O1 C5 O2 123.0(6) . . ? O1 C5 C4 127.1(7) . . ? O2 C5 C4 109.9(6) . . ? C8 C7 C11 107.8(6) . . ? C8 C7 C12 124.6(8) . . ? C11 C7 C12 126.5(8) . . ? C8 C7 Ir 70.5(4) . . ? C11 C7 Ir 74.0(4) . . ? C12 C7 Ir 130.5(6) . . ? C7 C8 C9 107.6(6) . . ? C7 C8 C13 126.0(7) . . ? C9 C8 C13 125.8(7) . . ? C7 C8 Ir 72.6(4) . . ? C9 C8 Ir 70.5(4) . . ? C13 C8 Ir 129.2(6) . . ? C10 C9 C8 108.1(6) . . ? C10 C9 C14 124.9(7) . . ? C8 C9 C14 124.2(8) . . ? C10 C9 Ir 72.9(5) . . ? C8 C9 Ir 71.6(4) . . ? C14 C9 Ir 136.2(6) . . ? C11 C10 C9 107.7(7) . . ? C11 C10 C15 126.8(8) . . ? C9 C10 C15 125.2(8) . . ? C11 C10 Ir 74.4(4) . . ? C9 C10 Ir 69.9(4) . . ? C15 C10 Ir 126.6(6) . . ? C10 C11 C7 108.7(7) . . ? C10 C11 C16 126.0(8) . . ? C7 C11 C16 124.8(7) . . ? C10 C11 Ir 69.5(4) . . ? C7 C11 Ir 69.4(4) . . ? C16 C11 Ir 133.7(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 C3 Ir Se2 C2 79.0(3) . . . . ? B6 Ir Se2 C2 -3.4(3) . . . . ? C4 Ir Se2 C2 116.4(3) . . . . ? C9 Ir Se2 C2 -89.1(3) . . . . ? C8 Ir Se2 C2 -70.2(4) . . . . ? C7 Ir Se2 C2 -143.4(6) . . . . ? C10 Ir Se2 C2 -126.5(3) . . . . ? C11 Ir Se2 C2 -155.0(3) . . . . ? C3 Se1 C1 B5 -66.3(6) . . . . ? C3 Se1 C1 B4 -141.9(6) . . . . ? C3 Se1 C1 C2 74.5(6) . . . . ? C3 Se1 C1 B3 144.3(5) . . . . ? C3 Se1 C1 B6 7.0(6) . . . . ? B5 C1 C2 B7 -3.4(7) . . . . ? B4 C1 C2 B7 65.6(7) . . . . ? B3 C1 C2 B7 107.1(6) . . . . ? B6 C1 C2 B7 -44.8(5) . . . . ? Se1 C1 C2 B7 -147.8(5) . . . . ? B5 C1 C2 B6 41.4(5) . . . . ? B4 C1 C2 B6 110.4(7) . . . . ? B3 C1 C2 B6 151.9(6) . . . . ? Se1 C1 C2 B6 -103.1(5) . . . . ? B5 C1 C2 B8 -71.6(7) . . . . ? B4 C1 C2 B8 -2.6(9) . . . . ? B3 C1 C2 B8 38.9(6) . . . . ? B6 C1 C2 B8 -113.0(6) . . . . ? Se1 C1 C2 B8 143.9(6) . . . . ? B5 C1 C2 B3 -110.5(6) . . . . ? B4 C1 C2 B3 -41.5(7) . . . . ? B6 C1 C2 B3 -151.9(6) . . . . ? Se1 C1 C2 B3 105.0(6) . . . . ? B5 C1 C2 Se2 125.6(5) . . . . ? B4 C1 C2 Se2 -165.4(5) . . . . ? B3 C1 C2 Se2 -123.9(6) . . . . ? B6 C1 C2 Se2 84.2(5) . . . . ? Se1 C1 C2 Se2 -18.9(7) . . . . ? Ir Se2 C2 B7 69.8(5) . . . . ? Ir Se2 C2 B6 4.1(4) . . . . ? Ir Se2 C2 B8 145.2(8) . . . . ? Ir Se2 C2 C1 -57.4(5) . . . . ? Ir Se2 C2 B3 -127.0(7) . . . . ? B5 C1 B3 C2 98.4(7) . . . . ? B4 C1 B3 C2 136.6(7) . . . . ? B6 C1 B3 C2 26.4(6) . . . . ? Se1 C1 B3 C2 -111.1(5) . . . . ? B5 C1 B3 B9 -0.4(9) . . . . ? B4 C1 B3 B9 37.7(6) . . . . ? C2 C1 B3 B9 -98.9(7) . . . . ? B6 C1 B3 B9 -72.5(7) . . . . ? Se1 C1 B3 B9 150.0(6) . . . . ? B5 C1 B3 B8 62.3(8) . . . . ? B4 C1 B3 B8 100.5(7) . . . . ? C2 C1 B3 B8 -36.1(5) . . . . ? B6 C1 B3 B8 -9.7(8) . . . . ? Se1 C1 B3 B8 -147.3(5) . . . . ? B5 C1 B3 B4 -38.2(7) . . . . ? C2 C1 B3 B4 -136.6(7) . . . . ? B6 C1 B3 B4 -110.2(7) . . . . ? Se1 C1 B3 B4 112.3(6) . . . . ? B7 C2 B3 C1 -99.7(6) . . . . ? B6 C2 B3 C1 -27.1(6) . . . . ? B8 C2 B3 C1 -138.0(6) . . . . ? Se2 C2 B3 C1 97.2(7) . . . . ? B7 C2 B3 B9 -2.4(8) . . . . ? B6 C2 B3 B9 70.2(8) . . . . ? B8 C2 B3 B9 -40.6(6) . . . . ? C1 C2 B3 B9 97.4(7) . . . . ? Se2 C2 B3 B9 -165.5(5) . . . . ? B7 C2 B3 B8 38.3(7) . . . . ? B6 C2 B3 B8 110.9(7) . . . . ? C1 C2 B3 B8 138.0(6) . . . . ? Se2 C2 B3 B8 -124.8(7) . . . . ? B7 C2 B3 B4 -63.0(8) . . . . ? B6 C2 B3 B4 9.6(8) . . . . ? B8 C2 B3 B4 -101.3(7) . . . . ? C1 C2 B3 B4 36.7(5) . . . . ? Se2 C2 B3 B4 133.9(6) . . . . ? B5 C1 B4 B10 38.7(6) . . . . ? C2 C1 B4 B10 -63.5(8) . . . . ? B3 C1 B4 B10 -103.5(7) . . . . ? B6 C1 B4 B10 1.9(9) . . . . ? Se1 C1 B4 B10 149.9(6) . . . . ? B5 C1 B4 B9 103.6(8) . . . . ? C2 C1 B4 B9 1.3(9) . . . . ? B3 C1 B4 B9 -38.7(7) . . . . ? B6 C1 B4 B9 66.7(9) . . . . ? Se1 C1 B4 B9 -145.2(6) . . . . ? C2 C1 B4 B5 -102.3(6) . . . . ? B3 C1 B4 B5 -142.2(7) . . . . ? B6 C1 B4 B5 -36.8(6) . . . . ? Se1 C1 B4 B5 111.2(7) . . . . ? B5 C1 B4 B3 142.2(7) . . . . ? C2 C1 B4 B3 40.0(6) . . . . ? B6 C1 B4 B3 105.4(7) . . . . ? Se1 C1 B4 B3 -106.6(7) . . . . ? C2 B3 B4 C1 -37.8(5) . . . . ? B9 B3 B4 C1 -135.7(7) . . . . ? B8 B3 B4 C1 -98.2(7) . . . . ? C1 B3 B4 B10 95.9(7) . . . . ? C2 B3 B4 B10 58.1(7) . . . . ? B9 B3 B4 B10 -39.8(6) . . . . ? B8 B3 B4 B10 -2.3(8) . . . . ? C1 B3 B4 B9 135.7(7) . . . . ? C2 B3 B4 B9 97.9(7) . . . . ? B8 B3 B4 B9 37.5(6) . . . . ? C1 B3 B4 B5 32.9(6) . . . . ? C2 B3 B4 B5 -5.0(9) . . . . ? B9 B3 B4 B5 -102.9(8) . . . . ? B8 B3 B4 B5 -65.4(7) . . . . ? B4 C1 B5 B10 -38.3(6) . . . . ? C2 C1 B5 B10 66.3(7) . . . . ? B3 C1 B5 B10 -0.1(9) . . . . ? B6 C1 B5 B10 105.5(6) . . . . ? Se1 C1 B5 B10 -149.3(5) . . . . ? B4 C1 B5 B11 -101.3(7) . . . . ? C2 C1 B5 B11 3.3(7) . . . . ? B3 C1 B5 B11 -63.1(8) . . . . ? B6 C1 B5 B11 42.5(5) . . . . ? Se1 C1 B5 B11 147.7(5) . . . . ? C2 C1 B5 B4 104.5(6) . . . . ? B3 C1 B5 B4 38.2(7) . . . . ? B6 C1 B5 B4 143.8(6) . . . . ? Se1 C1 B5 B4 -111.0(6) . . . . ? B4 C1 B5 B6 -143.8(6) . . . . ? C2 C1 B5 B6 -39.2(5) . . . . ? B3 C1 B5 B6 -105.6(7) . . . . ? Se1 C1 B5 B6 105.2(5) . . . . ? B10 B4 B5 C1 -135.5(6) . . . . ? B9 B4 B5 C1 -96.3(7) . . . . ? B3 B4 B5 C1 -33.1(6) . . . . ? C1 B4 B5 B10 135.5(6) . . . . ? B9 B4 B5 B10 39.2(6) . . . . ? B3 B4 B5 B10 102.4(7) . . . . ? C1 B4 B5 B11 97.6(6) . . . . ? B10 B4 B5 B11 -37.9(6) . . . . ? B9 B4 B5 B11 1.3(8) . . . . ? B3 B4 B5 B11 64.5(8) . . . . ? C1 B4 B5 B6 32.5(5) . . . . ? B10 B4 B5 B6 -102.9(7) . . . . ? B9 B4 B5 B6 -63.7(8) . . . . ? B3 B4 B5 B6 -0.6(9) . . . . ? B7 C2 B6 C1 133.1(5) . . . . ? B8 C2 B6 C1 97.4(7) . . . . ? B3 C2 B6 C1 26.6(6) . . . . ? Se2 C2 B6 C1 -114.0(4) . . . . ? B8 C2 B6 B7 -35.7(6) . . . . ? C1 C2 B6 B7 -133.1(5) . . . . ? B3 C2 B6 B7 -106.5(7) . . . . ? Se2 C2 B6 B7 112.8(5) . . . . ? B7 C2 B6 B5 96.7(6) . . . . ? B8 C2 B6 B5 61.0(8) . . . . ? C1 C2 B6 B5 -36.4(5) . . . . ? B3 C2 B6 B5 -9.8(8) . . . . ? Se2 C2 B6 B5 -150.4(5) . . . . ? B7 C2 B6 B11 38.1(5) . . . . ? B8 C2 B6 B11 2.4(8) . . . . ? C1 C2 B6 B11 -95.0(5) . . . . ? B3 C2 B6 B11 -68.4(7) . . . . ? Se2 C2 B6 B11 150.9(5) . . . . ? B7 C2 B6 Ir -117.8(5) . . . . ? B8 C2 B6 Ir -153.6(5) . . . . ? C1 C2 B6 Ir 109.0(4) . . . . ? B3 C2 B6 Ir 135.7(5) . . . . ? Se2 C2 B6 Ir -5.0(5) . . . . ? B5 C1 B6 C2 -136.1(5) . . . . ? B4 C1 B6 C2 -99.3(7) . . . . ? B3 C1 B6 C2 -26.8(6) . . . . ? Se1 C1 B6 C2 111.2(5) . . . . ? B5 C1 B6 B7 -97.9(6) . . . . ? B4 C1 B6 B7 -61.0(8) . . . . ? C2 C1 B6 B7 38.3(5) . . . . ? B3 C1 B6 B7 11.4(7) . . . . ? Se1 C1 B6 B7 149.4(5) . . . . ? B4 C1 B6 B5 36.9(6) . . . . ? C2 C1 B6 B5 136.1(5) . . . . ? B3 C1 B6 B5 109.3(7) . . . . ? Se1 C1 B6 B5 -112.7(6) . . . . ? B5 C1 B6 B11 -39.2(5) . . . . ? B4 C1 B6 B11 -2.3(8) . . . . ? C2 C1 B6 B11 96.9(5) . . . . ? B3 C1 B6 B11 70.1(7) . . . . ? Se1 C1 B6 B11 -151.9(5) . . . . ? B5 C1 B6 Ir 129.5(5) . . . . ? B4 C1 B6 Ir 166.4(5) . . . . ? C2 C1 B6 Ir -94.3(5) . . . . ? B3 C1 B6 Ir -121.2(5) . . . . ? Se1 C1 B6 Ir 16.8(7) . . . . ? C1 B5 B6 C2 37.8(5) . . . . ? B10 B5 B6 C2 -57.0(8) . . . . ? B11 B5 B6 C2 -94.4(6) . . . . ? B4 B5 B6 C2 5.9(8) . . . . ? B10 B5 B6 C1 -94.8(7) . . . . ? B11 B5 B6 C1 -132.2(6) . . . . ? B4 B5 B6 C1 -31.9(6) . . . . ? C1 B5 B6 B7 95.7(6) . . . . ? B10 B5 B6 B7 0.9(8) . . . . ? B11 B5 B6 B7 -36.5(6) . . . . ? B4 B5 B6 B7 63.8(7) . . . . ? C1 B5 B6 B11 132.2(6) . . . . ? B10 B5 B6 B11 37.4(6) . . . . ? B4 B5 B6 B11 100.3(7) . . . . ? C1 B5 B6 Ir -91.3(7) . . . . ? B10 B5 B6 Ir 173.9(6) . . . . ? B11 B5 B6 Ir 136.5(8) . . . . ? B4 B5 B6 Ir -123.2(7) . . . . ? C3 Ir B6 C2 -91.6(5) . . . . ? C4 Ir B6 C2 -68.9(5) . . . . ? C9 Ir B6 C2 111.5(5) . . . . ? C8 Ir B6 C2 149.5(5) . . . . ? C7 Ir B6 C2 168.7(4) . . . . ? C10 Ir B6 C2 92.0(5) . . . . ? C11 Ir B6 C2 130.0(6) . . . . ? Se2 Ir B6 C2 4.0(4) . . . . ? C3 Ir B6 C1 -28.7(5) . . . . ? C4 Ir B6 C1 -6.0(6) . . . . ? C9 Ir B6 C1 174.4(5) . . . . ? C8 Ir B6 C1 -147.6(5) . . . . ? C7 Ir B6 C1 -128.4(5) . . . . ? C10 Ir B6 C1 154.9(5) . . . . ? C11 Ir B6 C1 -167.1(5) . . . . ? Se2 Ir B6 C1 66.9(4) . . . . ? C3 Ir B6 B7 -151.1(6) . . . . ? C4 Ir B6 B7 -128.3(6) . . . . ? C9 Ir B6 B7 52.0(6) . . . . ? C8 Ir B6 B7 90.0(6) . . . . ? C7 Ir B6 B7 109.2(6) . . . . ? C10 Ir B6 B7 32.6(7) . . . . ? C11 Ir B6 B7 70.5(8) . . . . ? Se2 Ir B6 B7 -55.4(5) . . . . ? C3 Ir B6 B5 36.9(7) . . . . ? C4 Ir B6 B5 59.7(8) . . . . ? C9 Ir B6 B5 -119.9(7) . . . . ? C8 Ir B6 B5 -82.0(7) . . . . ? C7 Ir B6 B5 -62.8(8) . . . . ? C10 Ir B6 B5 -139.4(7) . . . . ? C11 Ir B6 B5 -101.5(8) . . . . ? Se2 Ir B6 B5 132.6(8) . . . . ? C3 Ir B6 B11 131.9(9) . . . . ? C4 Ir B6 B11 154.7(8) . . . . ? C9 Ir B6 B11 -25.0(8) . . . . ? C8 Ir B6 B11 13.0(8) . . . . ? C7 Ir B6 B11 32.2(9) . . . . ? C10 Ir B6 B11 -44.4(9) . . . . ? C11 Ir B6 B11 -6.5(12) . . . . ? Se2 Ir B6 B11 -132.4(9) . . . . ? B6 C2 B7 B12 -105.2(6) . . . . ? B8 C2 B7 B12 40.0(6) . . . . ? C1 C2 B7 B12 -62.3(7) . . . . ? B3 C2 B7 B12 2.4(8) . . . . ? Se2 C2 B7 B12 168.4(5) . . . . ? B6 C2 B7 B11 -41.0(5) . . . . ? B8 C2 B7 B11 104.2(6) . . . . ? C1 C2 B7 B11 1.9(7) . . . . ? B3 C2 B7 B11 66.5(7) . . . . ? Se2 C2 B7 B11 -127.4(5) . . . . ? B6 C2 B7 B8 -145.2(6) . . . . ? C1 C2 B7 B8 -102.3(6) . . . . ? B3 C2 B7 B8 -37.6(6) . . . . ? Se2 C2 B7 B8 128.4(6) . . . . ? B8 C2 B7 B6 145.2(6) . . . . ? C1 C2 B7 B6 42.9(5) . . . . ? B3 C2 B7 B6 107.6(6) . . . . ? Se2 C2 B7 B6 -86.4(5) . . . . ? C1 B6 B7 C2 -39.9(5) . . . . ? B5 B6 B7 C2 -97.7(6) . . . . ? B11 B6 B7 C2 -134.1(6) . . . . ? Ir B6 B7 C2 88.1(5) . . . . ? C2 B6 B7 B12 96.9(7) . . . . ? C1 B6 B7 B12 57.0(8) . . . . ? B5 B6 B7 B12 -0.8(8) . . . . ? B11 B6 B7 B12 -37.2(7) . . . . ? Ir B6 B7 B12 -175.0(6) . . . . ? C2 B6 B7 B11 134.1(6) . . . . ? C1 B6 B7 B11 94.2(6) . . . . ? B5 B6 B7 B11 36.4(6) . . . . ? Ir B6 B7 B11 -137.8(6) . . . . ? C2 B6 B7 B8 31.2(5) . . . . ? C1 B6 B7 B8 -8.7(7) . . . . ? B5 B6 B7 B8 -66.5(7) . . . . ? B11 B6 B7 B8 -102.8(7) . . . . ? Ir B6 B7 B8 119.3(6) . . . . ? B6 C2 B8 B7 36.2(6) . . . . ? C1 C2 B8 B7 103.4(6) . . . . ? B3 C2 B8 B7 141.0(7) . . . . ? Se2 C2 B8 B7 -98.4(8) . . . . ? B7 C2 B8 B9 -100.7(7) . . . . ? B6 C2 B8 B9 -64.5(9) . . . . ? C1 C2 B8 B9 2.7(8) . . . . ? B3 C2 B8 B9 40.4(7) . . . . ? Se2 C2 B8 B9 161.0(6) . . . . ? B7 C2 B8 B3 -141.0(7) . . . . ? B6 C2 B8 B3 -104.9(7) . . . . ? C1 C2 B8 B3 -37.7(6) . . . . ? Se2 C2 B8 B3 120.6(8) . . . . ? B7 C2 B8 B12 -38.2(6) . . . . ? B6 C2 B8 B12 -2.0(9) . . . . ? C1 C2 B8 B12 65.2(8) . . . . ? B3 C2 B8 B12 102.8(7) . . . . ? Se2 C2 B8 B12 -136.6(7) . . . . ? B12 B7 B8 C2 -135.3(6) . . . . ? B11 B7 B8 C2 -97.0(6) . . . . ? B6 B7 B8 C2 -31.2(5) . . . . ? C2 B7 B8 B9 97.3(7) . . . . ? B12 B7 B8 B9 -37.9(6) . . . . ? B11 B7 B8 B9 0.3(8) . . . . ? B6 B7 B8 B9 66.2(7) . . . . ? C2 B7 B8 B3 34.7(6) . . . . ? B12 B7 B8 B3 -100.6(7) . . . . ? B11 B7 B8 B3 -62.3(8) . . . . ? B6 B7 B8 B3 3.5(8) . . . . ? C2 B7 B8 B12 135.3(6) . . . . ? B11 B7 B8 B12 38.3(6) . . . . ? B6 B7 B8 B12 104.1(6) . . . . ? C1 B3 B8 C2 36.9(5) . . . . ? B9 B3 B8 C2 133.5(7) . . . . ? B4 B3 B8 C2 97.0(6) . . . . ? C1 B3 B8 B7 3.4(8) . . . . ? C2 B3 B8 B7 -33.6(5) . . . . ? B9 B3 B8 B7 100.0(7) . . . . ? B4 B3 B8 B7 63.4(7) . . . . ? C1 B3 B8 B9 -96.6(7) . . . . ? C2 B3 B8 B9 -133.5(7) . . . . ? B4 B3 B8 B9 -36.6(6) . . . . ? C1 B3 B8 B12 -58.5(7) . . . . ? C2 B3 B8 B12 -95.5(6) . . . . ? B9 B3 B8 B12 38.1(6) . . . . ? B4 B3 B8 B12 1.5(8) . . . . ? C1 B4 B9 B3 38.1(6) . . . . ? B10 B4 B9 B3 136.9(6) . . . . ? B5 B4 B9 B3 98.9(7) . . . . ? C1 B4 B9 B12 -63.1(8) . . . . ? B10 B4 B9 B12 35.7(6) . . . . ? B5 B4 B9 B12 -2.3(8) . . . . ? B3 B4 B9 B12 -101.2(7) . . . . ? C1 B4 B9 B8 0.4(10) . . . . ? B10 B4 B9 B8 99.2(7) . . . . ? B5 B4 B9 B8 61.2(9) . . . . ? B3 B4 B9 B8 -37.7(7) . . . . ? C1 B4 B9 B10 -98.8(7) . . . . ? B5 B4 B9 B10 -38.0(6) . . . . ? B3 B4 B9 B10 -136.9(6) . . . . ? C1 B3 B9 B4 -37.1(6) . . . . ? C2 B3 B9 B4 -98.8(7) . . . . ? B8 B3 B9 B4 -138.1(7) . . . . ? C1 B3 B9 B12 63.0(8) . . . . ? C2 B3 B9 B12 1.4(8) . . . . ? B8 B3 B9 B12 -37.9(6) . . . . ? B4 B3 B9 B12 100.2(7) . . . . ? C1 B3 B9 B8 101.0(7) . . . . ? C2 B3 B9 B8 39.3(6) . . . . ? B4 B3 B9 B8 138.1(7) . . . . ? C1 B3 B9 B10 0.8(8) . . . . ? C2 B3 B9 B10 -60.9(8) . . . . ? B8 B3 B9 B10 -100.2(7) . . . . ? B4 B3 B9 B10 37.9(6) . . . . ? C2 B8 B9 B4 -1.9(10) . . . . ? B7 B8 B9 B4 -61.7(9) . . . . ? B3 B8 B9 B4 38.5(7) . . . . ? B12 B8 B9 B4 -98.9(8) . . . . ? C2 B8 B9 B3 -40.5(6) . . . . ? B7 B8 B9 B3 -100.2(7) . . . . ? B12 B8 B9 B3 -137.4(6) . . . . ? C2 B8 B9 B12 96.9(7) . . . . ? B7 B8 B9 B12 37.2(6) . . . . ? B3 B8 B9 B12 137.4(6) . . . . ? C2 B8 B9 B10 60.4(8) . . . . ? B7 B8 B9 B10 0.7(8) . . . . ? B3 B8 B9 B10 100.9(7) . . . . ? B12 B8 B9 B10 -36.5(6) . . . . ? C1 B4 B10 B5 -37.9(6) . . . . ? B9 B4 B10 B5 -137.7(6) . . . . ? B3 B4 B10 B5 -99.1(6) . . . . ? C1 B4 B10 B12 63.4(8) . . . . ? B9 B4 B10 B12 -36.4(6) . . . . ? B5 B4 B10 B12 101.3(6) . . . . ? B3 B4 B10 B12 2.2(8) . . . . ? C1 B4 B10 B11 -0.5(8) . . . . ? B9 B4 B10 B11 -100.3(7) . . . . ? B5 B4 B10 B11 37.4(6) . . . . ? B3 B4 B10 B11 -61.7(8) . . . . ? C1 B4 B10 B9 99.8(7) . . . . ? B5 B4 B10 B9 137.7(6) . . . . ? B3 B4 B10 B9 38.6(6) . . . . ? C1 B5 B10 B4 37.8(6) . . . . ? B11 B5 B10 B4 137.8(7) . . . . ? B6 B5 B10 B4 100.1(7) . . . . ? C1 B5 B10 B12 -63.0(8) . . . . ? B11 B5 B10 B12 37.1(7) . . . . ? B4 B5 B10 B12 -100.8(7) . . . . ? B6 B5 B10 B12 -0.6(9) . . . . ? C1 B5 B10 B11 -100.1(7) . . . . ? B4 B5 B10 B11 -137.8(7) . . . . ? B6 B5 B10 B11 -37.7(6) . . . . ? C1 B5 B10 B9 0.6(8) . . . . ? B11 B5 B10 B9 100.7(7) . . . . ? B4 B5 B10 B9 -37.2(6) . . . . ? B6 B5 B10 B9 63.0(8) . . . . ? B3 B9 B10 B4 -39.2(6) . . . . ? B12 B9 B10 B4 -139.3(6) . . . . ? B8 B9 B10 B4 -102.3(6) . . . . ? B4 B9 B10 B5 38.3(6) . . . . ? B3 B9 B10 B5 -0.9(9) . . . . ? B12 B9 B10 B5 -101.0(7) . . . . ? B8 B9 B10 B5 -64.0(8) . . . . ? B4 B9 B10 B12 139.3(6) . . . . ? B3 B9 B10 B12 100.1(7) . . . . ? B8 B9 B10 B12 37.0(6) . . . . ? B4 B9 B10 B11 100.9(6) . . . . ? B3 B9 B10 B11 61.6(8) . . . . ? B12 B9 B10 B11 -38.4(6) . . . . ? B8 B9 B10 B11 -1.5(8) . . . . ? C1 B5 B11 B7 -2.1(7) . . . . ? B10 B5 B11 B7 -99.8(7) . . . . ? B4 B5 B11 B7 -62.7(7) . . . . ? B6 B5 B11 B7 39.4(5) . . . . ? C1 B5 B11 B10 97.7(6) . . . . ? B4 B5 B11 B10 37.1(6) . . . . ? B6 B5 B11 B10 139.2(6) . . . . ? C1 B5 B11 B12 60.8(7) . . . . ? B10 B5 B11 B12 -36.9(6) . . . . ? B4 B5 B11 B12 0.2(8) . . . . ? B6 B5 B11 B12 102.3(7) . . . . ? C1 B5 B11 B6 -41.5(5) . . . . ? B10 B5 B11 B6 -139.2(6) . . . . ? B4 B5 B11 B6 -102.1(6) . . . . ? C2 B7 B11 B5 0.2(7) . . . . ? B12 B7 B11 B5 100.5(7) . . . . ? B8 B7 B11 B5 62.4(7) . . . . ? B6 B7 B11 B5 -39.6(5) . . . . ? C2 B7 B11 B10 -63.5(7) . . . . ? B12 B7 B11 B10 36.9(6) . . . . ? B8 B7 B11 B10 -1.2(8) . . . . ? B6 B7 B11 B10 -103.2(7) . . . . ? C2 B7 B11 B12 -100.4(6) . . . . ? B8 B7 B11 B12 -38.2(6) . . . . ? B6 B7 B11 B12 -140.1(7) . . . . ? C2 B7 B11 B6 39.7(5) . . . . ? B12 B7 B11 B6 140.1(7) . . . . ? B8 B7 B11 B6 101.9(7) . . . . ? B4 B10 B11 B5 -38.3(6) . . . . ? B12 B10 B11 B5 -138.8(7) . . . . ? B9 B10 B11 B5 -100.5(7) . . . . ? B4 B10 B11 B7 63.8(8) . . . . ? B5 B10 B11 B7 102.1(7) . . . . ? B12 B10 B11 B7 -36.7(6) . . . . ? B9 B10 B11 B7 1.7(8) . . . . ? B4 B10 B11 B12 100.4(7) . . . . ? B5 B10 B11 B12 138.8(7) . . . . ? B9 B10 B11 B12 38.3(6) . . . . ? B4 B10 B11 B6 -0.9(8) . . . . ? B5 B10 B11 B6 37.5(6) . . . . ? B12 B10 B11 B6 -101.3(7) . . . . ? B9 B10 B11 B6 -63.0(7) . . . . ? C2 B6 B11 B5 99.2(6) . . . . ? C1 B6 B11 B5 38.8(5) . . . . ? B7 B6 B11 B5 136.6(6) . . . . ? Ir B6 B11 B5 -123.3(9) . . . . ? C2 B6 B11 B7 -37.4(5) . . . . ? C1 B6 B11 B7 -97.8(6) . . . . ? B5 B6 B11 B7 -136.6(6) . . . . ? Ir B6 B11 B7 100.1(9) . . . . ? C2 B6 B11 B10 62.2(7) . . . . ? C1 B6 B11 B10 1.8(7) . . . . ? B7 B6 B11 B10 99.6(7) . . . . ? B5 B6 B11 B10 -37.0(6) . . . . ? Ir B6 B11 B10 -160.3(7) . . . . ? C2 B6 B11 B12 -1.7(8) . . . . ? C1 B6 B11 B12 -62.1(7) . . . . ? B7 B6 B11 B12 35.7(6) . . . . ? B5 B6 B11 B12 -100.9(7) . . . . ? Ir B6 B11 B12 135.8(8) . . . . ? C2 B7 B12 B10 62.7(8) . . . . ? B11 B7 B12 B10 -36.8(7) . . . . ? B8 B7 B12 B10 101.7(8) . . . . ? B6 B7 B12 B10 0.4(9) . . . . ? C2 B7 B12 B9 -1.3(8) . . . . ? B11 B7 B12 B9 -100.8(7) . . . . ? B8 B7 B12 B9 37.7(6) . . . . ? B6 B7 B12 B9 -63.6(8) . . . . ? C2 B7 B12 B8 -39.0(6) . . . . ? B11 B7 B12 B8 -138.5(7) . . . . ? B6 B7 B12 B8 -101.3(7) . . . . ? C2 B7 B12 B11 99.5(6) . . . . ? B8 B7 B12 B11 138.5(7) . . . . ? B6 B7 B12 B11 37.2(6) . . . . ? B4 B10 B12 B7 -64.7(8) . . . . ? B5 B10 B12 B7 0.1(10) . . . . ? B11 B10 B12 B7 36.7(6) . . . . ? B9 B10 B12 B7 -100.5(7) . . . . ? B4 B10 B12 B9 35.8(5) . . . . ? B5 B10 B12 B9 100.6(7) . . . . ? B11 B10 B12 B9 137.2(6) . . . . ? B4 B10 B12 B8 -1.2(8) . . . . ? B5 B10 B12 B8 63.6(8) . . . . ? B11 B10 B12 B8 100.1(6) . . . . ? B9 B10 B12 B8 -37.0(5) . . . . ? B4 B10 B12 B11 -101.4(6) . . . . ? B5 B10 B12 B11 -36.5(6) . . . . ? B9 B10 B12 B11 -137.2(6) . . . . ? B4 B9 B12 B7 64.9(8) . . . . ? B3 B9 B12 B7 -0.1(9) . . . . ? B8 B9 B12 B7 -37.9(6) . . . . ? B10 B9 B12 B7 100.6(6) . . . . ? B4 B9 B12 B10 -35.7(6) . . . . ? B3 B9 B12 B10 -100.7(7) . . . . ? B8 B9 B12 B10 -138.5(6) . . . . ? B4 B9 B12 B8 102.8(6) . . . . ? B3 B9 B12 B8 37.8(6) . . . . ? B10 B9 B12 B8 138.5(6) . . . . ? B4 B9 B12 B11 2.4(9) . . . . ? B3 B9 B12 B11 -62.7(8) . . . . ? B8 B9 B12 B11 -100.5(7) . . . . ? B10 B9 B12 B11 38.1(6) . . . . ? C2 B8 B12 B7 37.4(6) . . . . ? B9 B8 B12 B7 137.4(6) . . . . ? B3 B8 B12 B7 99.7(6) . . . . ? C2 B8 B12 B10 -62.4(7) . . . . ? B7 B8 B12 B10 -99.9(6) . . . . ? B9 B8 B12 B10 37.6(6) . . . . ? B3 B8 B12 B10 -0.2(8) . . . . ? C2 B8 B12 B9 -100.0(7) . . . . ? B7 B8 B12 B9 -137.4(6) . . . . ? B3 B8 B12 B9 -37.8(5) . . . . ? C2 B8 B12 B11 0.7(9) . . . . ? B7 B8 B12 B11 -36.8(6) . . . . ? B9 B8 B12 B11 100.7(7) . . . . ? B3 B8 B12 B11 62.9(8) . . . . ? B5 B11 B12 B7 -101.5(7) . . . . ? B10 B11 B12 B7 -138.5(7) . . . . ? B6 B11 B12 B7 -36.4(6) . . . . ? B5 B11 B12 B10 37.0(6) . . . . ? B7 B11 B12 B10 138.5(7) . . . . ? B6 B11 B12 B10 102.1(7) . . . . ? B5 B11 B12 B9 -1.6(9) . . . . ? B7 B11 B12 B9 100.0(7) . . . . ? B10 B11 B12 B9 -38.6(6) . . . . ? B6 B11 B12 B9 63.5(8) . . . . ? B5 B11 B12 B8 -64.5(8) . . . . ? B7 B11 B12 B8 37.1(7) . . . . ? B10 B11 B12 B8 -101.5(7) . . . . ? B6 B11 B12 B8 0.6(9) . . . . ? C1 Se1 C3 C4 -114.5(6) . . . . ? C1 Se1 C3 Ir -30.9(5) . . . . ? B6 Ir C3 C4 145.9(5) . . . . ? C9 Ir C3 C4 -133.8(6) . . . . ? C8 Ir C3 C4 -125.4(5) . . . . ? C7 Ir C3 C4 -90.6(5) . . . . ? C10 Ir C3 C4 -40.5(9) . . . . ? C11 Ir C3 C4 -55.4(6) . . . . ? Se2 Ir C3 C4 75.8(4) . . . . ? B6 Ir C3 Se1 35.9(4) . . . . ? C4 Ir C3 Se1 -110.0(7) . . . . ? C9 Ir C3 Se1 116.2(7) . . . . ? C8 Ir C3 Se1 124.6(4) . . . . ? C7 Ir C3 Se1 159.4(4) . . . . ? C10 Ir C3 Se1 -150.5(5) . . . . ? C11 Ir C3 Se1 -165.4(3) . . . . ? Se2 Ir C3 Se1 -34.2(4) . . . . ? Se1 C3 C4 C5 -128.7(6) . . . . ? Ir C3 C4 C5 117.5(7) . . . . ? Se1 C3 C4 Ir 113.8(5) . . . . ? B6 Ir C4 C3 -38.1(5) . . . . ? C9 Ir C4 C3 141.0(6) . . . . ? C8 Ir C4 C3 82.4(5) . . . . ? C7 Ir C4 C3 96.7(5) . . . . ? C10 Ir C4 C3 159.6(5) . . . . ? C11 Ir C4 C3 132.8(5) . . . . ? Se2 Ir C4 C3 -103.3(4) . . . . ? C3 Ir C4 C5 -112.5(8) . . . . ? B6 Ir C4 C5 -150.6(6) . . . . ? C9 Ir C4 C5 28.6(10) . . . . ? C8 Ir C4 C5 -30.1(8) . . . . ? C7 Ir C4 C5 -15.8(7) . . . . ? C10 Ir C4 C5 47.2(7) . . . . ? C11 Ir C4 C5 20.3(6) . . . . ? Se2 Ir C4 C5 144.3(6) . . . . ? C6 O2 C5 O1 1.6(12) . . . . ? C6 O2 C5 C4 -177.4(7) . . . . ? C3 C4 C5 O1 -10.6(13) . . . . ? Ir C4 C5 O1 72.1(10) . . . . ? C3 C4 C5 O2 168.3(7) . . . . ? Ir C4 C5 O2 -109.0(7) . . . . ? C3 Ir C7 C8 -123.7(4) . . . . ? B6 Ir C7 C8 -33.3(5) . . . . ? C4 Ir C7 C8 -162.8(4) . . . . ? C9 Ir C7 C8 38.4(4) . . . . ? C10 Ir C7 C8 80.8(5) . . . . ? C11 Ir C7 C8 116.0(6) . . . . ? Se2 Ir C7 C8 99.8(7) . . . . ? C3 Ir C7 C11 120.4(4) . . . . ? B6 Ir C7 C11 -149.2(4) . . . . ? C4 Ir C7 C11 81.2(4) . . . . ? C9 Ir C7 C11 -77.6(5) . . . . ? C8 Ir C7 C11 -116.0(6) . . . . ? C10 Ir C7 C11 -35.2(4) . . . . ? Se2 Ir C7 C11 -16.2(9) . . . . ? C3 Ir C7 C12 -4.3(9) . . . . ? B6 Ir C7 C12 86.1(9) . . . . ? C4 Ir C7 C12 -43.4(9) . . . . ? C9 Ir C7 C12 157.7(9) . . . . ? C8 Ir C7 C12 119.3(10) . . . . ? C10 Ir C7 C12 -159.9(9) . . . . ? C11 Ir C7 C12 -124.7(10) . . . . ? Se2 Ir C7 C12 -140.9(7) . . . . ? C11 C7 C8 C9 3.0(8) . . . . ? C12 C7 C8 C9 171.5(7) . . . . ? Ir C7 C8 C9 -62.2(5) . . . . ? C11 C7 C8 C13 -168.6(8) . . . . ? C12 C7 C8 C13 0.0(13) . . . . ? Ir C7 C8 C13 126.3(8) . . . . ? C11 C7 C8 Ir 65.1(5) . . . . ? C12 C7 C8 Ir -126.3(8) . . . . ? C3 Ir C8 C7 68.8(5) . . . . ? B6 Ir C8 C7 152.9(4) . . . . ? C4 Ir C8 C7 24.0(6) . . . . ? C9 Ir C8 C7 -116.6(6) . . . . ? C10 Ir C8 C7 -78.9(5) . . . . ? C11 Ir C8 C7 -37.8(4) . . . . ? Se2 Ir C8 C7 -147.0(4) . . . . ? C3 Ir C8 C9 -174.6(4) . . . . ? B6 Ir C8 C9 -90.5(4) . . . . ? C4 Ir C8 C9 140.6(4) . . . . ? C7 Ir C8 C9 116.6(6) . . . . ? C10 Ir C8 C9 37.7(4) . . . . ? C11 Ir C8 C9 78.8(4) . . . . ? Se2 Ir C8 C9 -30.3(5) . . . . ? C3 Ir C8 C13 -53.8(8) . . . . ? B6 Ir C8 C13 30.3(8) . . . . ? C4 Ir C8 C13 -98.7(8) . . . . ? C9 Ir C8 C13 120.7(9) . . . . ? C7 Ir C8 C13 -122.6(10) . . . . ? C10 Ir C8 C13 158.4(9) . . . . ? C11 Ir C8 C13 -160.5(9) . . . . ? Se2 Ir C8 C13 90.4(8) . . . . ? C7 C8 C9 C10 -0.6(8) . . . . ? C13 C8 C9 C10 170.9(8) . . . . ? Ir C8 C9 C10 -64.2(5) . . . . ? C7 C8 C9 C14 -162.5(7) . . . . ? C13 C8 C9 C14 9.1(12) . . . . ? Ir C8 C9 C14 134.0(7) . . . . ? C7 C8 C9 Ir 63.5(5) . . . . ? C13 C8 C9 Ir -124.9(8) . . . . ? C3 Ir C9 C10 128.4(7) . . . . ? B6 Ir C9 C10 -152.9(4) . . . . ? C4 Ir C9 C10 27.9(8) . . . . ? C8 Ir C9 C10 116.4(6) . . . . ? C7 Ir C9 C10 79.1(5) . . . . ? C11 Ir C9 C10 37.3(4) . . . . ? Se2 Ir C9 C10 -82.6(4) . . . . ? C3 Ir C9 C8 12.0(8) . . . . ? B6 Ir C9 C8 90.7(4) . . . . ? C4 Ir C9 C8 -88.5(7) . . . . ? C7 Ir C9 C8 -37.3(4) . . . . ? C10 Ir C9 C8 -116.4(6) . . . . ? C11 Ir C9 C8 -79.1(4) . . . . ? Se2 Ir C9 C8 161.0(3) . . . . ? C3 Ir C9 C14 -108.6(10) . . . . ? B6 Ir C9 C14 -29.9(10) . . . . ? C4 Ir C9 C14 150.9(9) . . . . ? C8 Ir C9 C14 -120.6(11) . . . . ? C7 Ir C9 C14 -157.9(10) . . . . ? C10 Ir C9 C14 123.0(11) . . . . ? C11 Ir C9 C14 160.3(10) . . . . ? Se2 Ir C9 C14 40.4(10) . . . . ? C8 C9 C10 C11 -2.0(9) . . . . ? C14 C9 C10 C11 159.7(8) . . . . ? Ir C9 C10 C11 -65.3(6) . . . . ? C8 C9 C10 C15 -175.4(8) . . . . ? C14 C9 C10 C15 -13.8(13) . . . . ? Ir C9 C10 C15 121.2(8) . . . . ? C8 C9 C10 Ir 63.4(5) . . . . ? C14 C9 C10 Ir -135.0(8) . . . . ? C3 Ir C10 C11 -22.9(9) . . . . ? B6 Ir C10 C11 149.4(5) . . . . ? C4 Ir C10 C11 -50.1(6) . . . . ? C9 Ir C10 C11 116.0(7) . . . . ? C8 Ir C10 C11 77.6(5) . . . . ? C7 Ir C10 C11 35.7(5) . . . . ? Se2 Ir C10 C11 -137.8(5) . . . . ? C3 Ir C10 C9 -138.9(7) . . . . ? B6 Ir C10 C9 33.4(6) . . . . ? C4 Ir C10 C9 -166.0(4) . . . . ? C8 Ir C10 C9 -38.4(4) . . . . ? C7 Ir C10 C9 -80.3(5) . . . . ? C11 Ir C10 C9 -116.0(7) . . . . ? Se2 Ir C10 C9 106.2(4) . . . . ? C3 Ir C10 C15 101.6(9) . . . . ? B6 Ir C10 C15 -86.1(9) . . . . ? C4 Ir C10 C15 74.5(8) . . . . ? C9 Ir C10 C15 -119.5(10) . . . . ? C8 Ir C10 C15 -157.9(9) . . . . ? C7 Ir C10 C15 160.3(9) . . . . ? C11 Ir C10 C15 124.5(11) . . . . ? Se2 Ir C10 C15 -13.3(8) . . . . ? C9 C10 C11 C7 3.8(9) . . . . ? C15 C10 C11 C7 177.2(8) . . . . ? Ir C10 C11 C7 -58.5(5) . . . . ? C9 C10 C11 C16 -167.7(8) . . . . ? C15 C10 C11 C16 5.6(14) . . . . ? Ir C10 C11 C16 129.9(8) . . . . ? C9 C10 C11 Ir 62.4(5) . . . . ? C15 C10 C11 Ir -124.3(9) . . . . ? C8 C7 C11 C10 -4.2(9) . . . . ? C12 C7 C11 C10 -172.5(8) . . . . ? Ir C7 C11 C10 58.6(6) . . . . ? C8 C7 C11 C16 167.5(8) . . . . ? C12 C7 C11 C16 -0.8(13) . . . . ? Ir C7 C11 C16 -129.7(8) . . . . ? C8 C7 C11 Ir -62.9(5) . . . . ? C12 C7 C11 Ir 128.9(9) . . . . ? C3 Ir C11 C10 168.0(5) . . . . ? B6 Ir C11 C10 -59.8(8) . . . . ? C4 Ir C11 C10 137.2(5) . . . . ? C9 Ir C11 C10 -38.5(5) . . . . ? C8 Ir C11 C10 -82.2(5) . . . . ? C7 Ir C11 C10 -120.3(7) . . . . ? Se2 Ir C11 C10 53.1(6) . . . . ? C3 Ir C11 C7 -71.7(5) . . . . ? B6 Ir C11 C7 60.5(7) . . . . ? C4 Ir C11 C7 -102.5(4) . . . . ? C9 Ir C11 C7 81.8(5) . . . . ? C8 Ir C11 C7 38.1(4) . . . . ? C10 Ir C11 C7 120.3(7) . . . . ? Se2 Ir C11 C7 173.4(3) . . . . ? C3 Ir C11 C16 47.3(9) . . . . ? B6 Ir C11 C16 179.5(8) . . . . ? C4 Ir C11 C16 16.4(9) . . . . ? C9 Ir C11 C16 -159.3(10) . . . . ? C8 Ir C11 C16 157.1(9) . . . . ? C7 Ir C11 C16 119.0(10) . . . . ? C10 Ir C11 C16 -120.7(11) . . . . ? Se2 Ir C11 C16 -67.6(9) . . . . ? _diffrn_measured_fraction_theta_max 0.912 _diffrn_reflns_theta_full 26.01 _diffrn_measured_fraction_theta_full 0.912 _refine_diff_density_max 3.391 _refine_diff_density_min -0.560 _refine_diff_density_rms 0.168 data_hy26c _database_code_CSD 156009 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H33 B10 Ir O4 Se2' _chemical_formula_weight 795.68 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' 'B' 'B' 0.0013 0.0007 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 11.539(2) _cell_length_b 18.516(4) _cell_length_c 14.989(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.81(3) _cell_angle_gamma 90.00 _cell_volume 3031.3(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description platelet _exptl_crystal_colour dark red _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.744 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 6.831 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 2.00 -1.00 0.0680 0.00 -2.00 1.00 0.1116 0.00 1.00 0.00 0.0696 0.00 -1.00 0.00 0.0222 5.00 1.00 3.00 0.3921 1.00 0.00 -5.00 0.1358 0.00 0.00 -1.00 0.1013 0.00 0.00 1.00 0.2480 -1.00 0.00 0.00 4.1206 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22019 _diffrn_reflns_av_R_equivalents 0.0429 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 26.02 _reflns_number_total 5573 _reflns_number_gt 4276 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE IPDS' _computing_cell_refinement 'STOE IPDS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5573 _refine_ls_number_parameters 334 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0471 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0816 _refine_ls_wR_factor_gt 0.0744 _refine_ls_goodness_of_fit_ref 0.833 _refine_ls_restrained_S_all 0.833 _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 Ir Ir 0.026351(19) 0.205559(11) 0.523199(14) 0.03580(8) Uani 1 1 d . . . Se1 Se 0.12086(5) 0.13995(3) 0.42789(4) 0.04338(15) Uani 1 1 d . . . Se2 Se 0.21114(5) 0.26302(3) 0.61217(4) 0.04269(14) Uani 1 1 d . . . O1 O 0.1665(7) 0.0151(3) 0.7622(4) 0.0914(18) Uani 1 1 d . . . O2 O 0.3473(7) 0.0000(3) 0.8736(4) 0.0943(19) Uani 1 1 d . . . O3 O 0.4513(5) 0.4063(3) 0.4272(4) 0.0830(16) Uani 1 1 d . . . O4 O 0.3119(6) 0.4776(3) 0.3321(4) 0.0865(17) Uani 1 1 d . . . C1 C 0.2942(5) 0.1625(3) 0.4821(4) 0.0390(12) Uani 1 1 d . . . C2 C 0.3370(5) 0.2194(3) 0.5686(3) 0.0375(12) Uani 1 1 d . . . B3 B 0.3671(7) 0.1276(4) 0.5957(4) 0.0458(16) Uani 1 1 d . . . B4 B 0.4013(7) 0.0946(4) 0.4952(5) 0.0532(18) Uani 1 1 d . . . HB4 H 0.3798 0.0386 0.4710 0.064 Uiso 1 1 calc R . . B5 B 0.3863(7) 0.1681(4) 0.4127(5) 0.0512(17) Uani 1 1 d . . . HB5 H 0.3546 0.1585 0.3362 0.061 Uiso 1 1 calc R . . B6 B 0.3448(6) 0.2498(3) 0.4589(4) 0.0403(14) Uani 1 1 d . . . B7 B 0.5000(8) 0.2343(5) 0.4682(5) 0.0584(19) Uani 1 1 d . . . HB7 H 0.5454 0.2672 0.4282 0.070 Uiso 1 1 calc R . . B8 B 0.4623(6) 0.2686(4) 0.5671(5) 0.0479(16) Uani 1 1 d . . . HB8 H 0.4806 0.3247 0.5919 0.058 Uiso 1 1 calc R . . B9 B 0.4753(7) 0.1953(4) 0.6482(5) 0.0511(17) Uani 1 1 d . . . HB9 H 0.5019 0.2049 0.7246 0.061 Uiso 1 1 calc R . . B10 B 0.5219(7) 0.1170(5) 0.6013(6) 0.0583(19) Uani 1 1 d . . . HB10 H 0.5811 0.0756 0.6463 0.070 Uiso 1 1 calc R . . B11 B 0.5332(8) 0.1404(5) 0.4888(6) 0.061(2) Uani 1 1 d . . . HB11 H 0.5992 0.1133 0.4610 0.074 Uiso 1 1 calc R . . B12 B 0.5792(7) 0.2033(5) 0.5846(5) 0.059(2) Uani 1 1 d . . . HB12 H 0.6757 0.2177 0.6198 0.070 Uiso 1 1 calc R . . C3 C 0.2971(6) 0.0858(3) 0.6523(4) 0.0510(15) Uani 1 1 d . . . H3A H 0.2124 0.0831 0.6260 0.061 Uiso 1 1 calc R . . C4 C 0.3472(7) 0.0540(4) 0.7340(4) 0.0581(17) Uani 1 1 d . . . H4A H 0.4322 0.0523 0.7586 0.070 Uiso 1 1 calc R . . C5 C 0.2756(9) 0.0212(4) 0.7885(5) 0.066(2) Uani 1 1 d . . . C6 C 0.2844(13) -0.0276(5) 0.9361(6) 0.125(4) Uani 1 1 d . . . H6A H 0.3435 -0.0413 0.9951 0.188 Uiso 1 1 calc R . . H6B H 0.2364 -0.0689 0.9078 0.188 Uiso 1 1 calc R . . H6C H 0.2318 0.0092 0.9468 0.188 Uiso 1 1 calc R . . C7 C 0.2429(6) 0.3009(3) 0.3972(4) 0.0514(15) Uani 1 1 d . . . H7A H 0.1651 0.2807 0.3800 0.062 Uiso 1 1 calc R . . C8 C 0.2440(7) 0.3677(3) 0.3638(4) 0.0553(16) Uani 1 1 d . . . H8A H 0.1692 0.3851 0.3248 0.066 Uiso 1 1 calc R . . C9 C 0.3483(7) 0.4171(4) 0.3810(4) 0.0576(17) Uani 1 1 d . . . C10 C 0.4035(11) 0.5320(5) 0.3398(8) 0.111(4) Uani 1 1 d . . . H10A H 0.3668 0.5729 0.3019 0.166 Uiso 1 1 calc R . . H10B H 0.4670 0.5127 0.3183 0.166 Uiso 1 1 calc R . . H10C H 0.4378 0.5467 0.4045 0.166 Uiso 1 1 calc R . . C11 C -0.1075(6) 0.2668(3) 0.5675(4) 0.0480(14) Uani 1 1 d . . . C12 C -0.0867(6) 0.1987(4) 0.6128(4) 0.0507(15) Uani 1 1 d . . . C13 C -0.1212(5) 0.1430(3) 0.5422(4) 0.0476(14) Uani 1 1 d . . . C14 C -0.1658(5) 0.1771(3) 0.4517(4) 0.0456(13) Uani 1 1 d . . . C15 C -0.1531(5) 0.2539(3) 0.4682(4) 0.0483(14) Uani 1 1 d . . . C16 C -0.0921(8) 0.3405(4) 0.6129(7) 0.088(3) Uani 1 1 d . . . H16A H -0.1663 0.3539 0.6245 0.131 Uiso 1 1 calc R . . H16B H -0.0743 0.3752 0.5716 0.131 Uiso 1 1 calc R . . H16C H -0.0260 0.3392 0.6714 0.131 Uiso 1 1 calc R . . C17 C -0.0407(8) 0.1858(5) 0.7176(4) 0.081(2) Uani 1 1 d . . . H17A H -0.1086 0.1848 0.7413 0.121 Uiso 1 1 calc R . . H17B H 0.0143 0.2239 0.7478 0.121 Uiso 1 1 calc R . . H17C H 0.0017 0.1404 0.7304 0.121 Uiso 1 1 calc R . . C18 C -0.1180(7) 0.0630(4) 0.5607(6) 0.081(2) Uani 1 1 d . . . H18A H -0.1948 0.0480 0.5666 0.121 Uiso 1 1 calc R . . H18B H -0.0532 0.0523 0.6180 0.121 Uiso 1 1 calc R . . H18C H -0.1039 0.0377 0.5093 0.121 Uiso 1 1 calc R . . C19 C -0.2156(7) 0.1409(4) 0.3578(5) 0.074(2) Uani 1 1 d . . . H19A H -0.3024 0.1346 0.3426 0.111 Uiso 1 1 calc R . . H19B H -0.1772 0.0947 0.3601 0.111 Uiso 1 1 calc R . . H19C H -0.1991 0.1703 0.3105 0.111 Uiso 1 1 calc R . . C20 C -0.1892(8) 0.3116(4) 0.3929(6) 0.083(3) Uani 1 1 d . . . H20A H -0.2737 0.3240 0.3805 0.125 Uiso 1 1 calc R . . H20B H -0.1776 0.2937 0.3363 0.125 Uiso 1 1 calc R . . H20C H -0.1392 0.3536 0.4142 0.125 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 Ir 0.03147(13) 0.04338(12) 0.03460(12) 0.00038(9) 0.01350(8) -0.00318(9) Se1 0.0375(3) 0.0523(3) 0.0423(3) -0.0124(2) 0.0156(2) -0.0090(2) Se2 0.0378(3) 0.0520(3) 0.0396(3) -0.0120(2) 0.0144(2) -0.0065(2) O1 0.098(5) 0.102(4) 0.091(4) 0.015(3) 0.054(4) -0.017(4) O2 0.137(6) 0.084(4) 0.063(3) 0.028(3) 0.034(3) -0.009(4) O3 0.072(4) 0.078(3) 0.088(4) 0.010(3) 0.010(3) -0.022(3) O4 0.096(4) 0.059(3) 0.091(4) 0.015(3) 0.012(3) -0.018(3) C1 0.034(3) 0.048(3) 0.038(3) -0.001(2) 0.016(2) -0.005(2) C2 0.035(3) 0.049(3) 0.030(3) -0.004(2) 0.012(2) -0.004(2) B3 0.045(4) 0.056(4) 0.037(3) 0.002(3) 0.015(3) 0.001(3) B4 0.045(5) 0.061(4) 0.062(4) 0.001(3) 0.029(3) 0.012(3) B5 0.046(5) 0.072(5) 0.042(4) -0.010(3) 0.023(3) -0.003(4) B6 0.037(4) 0.049(4) 0.036(3) 0.001(3) 0.012(3) -0.008(3) B7 0.049(5) 0.080(5) 0.051(4) 0.008(4) 0.022(3) -0.009(4) B8 0.029(4) 0.069(4) 0.045(4) -0.002(3) 0.011(3) -0.013(3) B9 0.033(4) 0.080(5) 0.038(3) 0.004(3) 0.008(3) 0.002(3) B10 0.042(5) 0.077(5) 0.059(4) 0.005(4) 0.021(3) 0.008(4) B11 0.043(5) 0.086(6) 0.063(5) -0.001(4) 0.028(4) 0.007(4) B12 0.028(4) 0.092(6) 0.054(4) 0.005(4) 0.011(3) -0.002(4) C3 0.046(4) 0.056(4) 0.055(4) 0.002(3) 0.021(3) 0.000(3) C4 0.057(4) 0.066(4) 0.050(4) 0.013(3) 0.016(3) -0.003(3) C5 0.105(7) 0.048(4) 0.055(4) 0.000(3) 0.039(4) -0.007(4) C6 0.215(14) 0.101(7) 0.077(6) 0.021(5) 0.072(7) -0.027(8) C7 0.040(4) 0.069(4) 0.044(3) 0.008(3) 0.012(3) -0.009(3) C8 0.057(4) 0.063(4) 0.045(3) 0.009(3) 0.014(3) -0.003(3) C9 0.070(5) 0.060(4) 0.041(3) 0.001(3) 0.016(3) -0.013(3) C10 0.129(9) 0.069(5) 0.127(8) 0.014(5) 0.030(7) -0.038(6) C11 0.038(4) 0.059(4) 0.054(3) -0.004(3) 0.024(3) 0.007(3) C12 0.033(3) 0.088(5) 0.037(3) 0.003(3) 0.020(2) -0.003(3) C13 0.031(3) 0.054(3) 0.060(4) 0.009(3) 0.019(3) -0.008(3) C14 0.026(3) 0.065(4) 0.044(3) 0.000(3) 0.009(2) -0.009(3) C15 0.033(3) 0.057(4) 0.058(4) 0.011(3) 0.019(3) 0.005(3) C16 0.082(6) 0.076(5) 0.109(7) -0.032(5) 0.037(5) 0.004(4) C17 0.061(5) 0.144(8) 0.037(3) 0.015(4) 0.017(3) 0.001(5) C18 0.059(5) 0.068(5) 0.114(6) 0.030(4) 0.028(5) -0.005(4) C19 0.061(5) 0.097(6) 0.058(4) -0.020(4) 0.011(3) -0.025(4) C20 0.066(5) 0.085(5) 0.092(6) 0.040(5) 0.017(4) 0.007(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 Ir C13 2.152(6) . ? Ir C12 2.157(6) . ? Ir C15 2.160(6) . ? Ir C11 2.185(6) . ? Ir C14 2.193(6) . ? Ir Se2 2.3712(9) . ? Ir Se1 2.3897(7) . ? Se1 C1 1.946(6) . ? Se2 C2 1.949(6) . ? O1 C5 1.197(10) . ? O2 C5 1.335(9) . ? O2 C6 1.450(11) . ? O3 C9 1.184(9) . ? O4 C9 1.330(8) . ? O4 C10 1.438(10) . ? C1 C2 1.620(7) . ? C1 B5 1.713(9) . ? C1 B4 1.729(9) . ? C1 B3 1.761(8) . ? C1 B6 1.790(8) . ? C2 B9 1.715(9) . ? C2 B8 1.714(9) . ? C2 B3 1.756(9) . ? C2 B6 1.768(8) . ? B3 C3 1.553(9) . ? B3 B9 1.764(10) . ? B3 B10 1.772(11) . ? B3 B4 1.785(10) . ? B4 B11 1.772(12) . ? B4 B10 1.792(11) . ? B4 B5 1.809(11) . ? B5 B11 1.786(11) . ? B5 B7 1.791(11) . ? B5 B6 1.791(10) . ? B6 C7 1.560(9) . ? B6 B7 1.774(11) . ? B6 B8 1.781(9) . ? B7 B11 1.785(13) . ? B7 B12 1.783(11) . ? B7 B8 1.791(11) . ? B8 B12 1.766(11) . ? B8 B9 1.795(10) . ? B9 B12 1.763(11) . ? B9 B10 1.769(11) . ? B10 B12 1.779(12) . ? B10 B11 1.785(11) . ? B11 B12 1.791(12) . ? C3 C4 1.313(8) . ? C4 C5 1.468(10) . ? C7 C8 1.335(8) . ? C8 C9 1.467(9) . ? C11 C12 1.415(9) . ? C11 C15 1.429(8) . ? C11 C16 1.510(9) . ? C12 C13 1.439(9) . ? C12 C17 1.506(8) . ? C13 C14 1.432(8) . ? C13 C18 1.506(9) . ? C14 C15 1.442(9) . ? C14 C19 1.496(8) . ? C15 C20 1.511(9) . ? 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 C13 Ir C12 39.0(2) . . ? C13 Ir C15 64.6(2) . . ? C12 Ir C15 64.2(2) . . ? C13 Ir C11 64.7(2) . . ? C12 Ir C11 38.0(2) . . ? C15 Ir C11 38.4(2) . . ? C13 Ir C14 38.5(2) . . ? C12 Ir C14 64.6(2) . . ? C15 Ir C14 38.7(2) . . ? C11 Ir C14 64.6(2) . . ? C13 Ir Se2 140.64(16) . . ? C12 Ir Se2 106.92(17) . . ? C15 Ir Se2 127.30(17) . . ? C11 Ir Se2 101.06(17) . . ? C14 Ir Se2 165.14(17) . . ? C13 Ir Se1 109.79(17) . . ? C12 Ir Se1 145.76(18) . . ? C15 Ir Se1 123.26(17) . . ? C11 Ir Se1 161.63(16) . . ? C14 Ir Se1 99.81(16) . . ? Se2 Ir Se1 93.63(3) . . ? C1 Se1 Ir 104.32(16) . . ? C2 Se2 Ir 104.96(15) . . ? C5 O2 C6 115.9(8) . . ? C9 O4 C10 116.9(7) . . ? C2 C1 B5 111.0(4) . . ? C2 C1 B4 111.1(5) . . ? B5 C1 B4 63.4(4) . . ? C2 C1 B3 62.4(3) . . ? B5 C1 B3 114.4(5) . . ? B4 C1 B3 61.5(4) . . ? C2 C1 B6 62.2(3) . . ? B5 C1 B6 61.5(4) . . ? B4 C1 B6 114.4(5) . . ? B3 C1 B6 115.8(4) . . ? C2 C1 Se1 118.7(4) . . ? B5 C1 Se1 121.0(4) . . ? B4 C1 Se1 119.5(4) . . ? B3 C1 Se1 115.5(4) . . ? B6 C1 Se1 117.9(4) . . ? C1 C2 B9 111.2(5) . . ? C1 C2 B8 112.1(4) . . ? B9 C2 B8 63.1(4) . . ? C1 C2 B3 62.7(3) . . ? B9 C2 B3 61.1(4) . . ? B8 C2 B3 114.4(5) . . ? C1 C2 B6 63.6(3) . . ? B9 C2 B6 114.5(5) . . ? B8 C2 B6 61.5(3) . . ? B3 C2 B6 117.2(4) . . ? C1 C2 Se2 118.0(4) . . ? B9 C2 Se2 120.1(4) . . ? B8 C2 Se2 120.5(4) . . ? B3 C2 Se2 115.8(4) . . ? B6 C2 Se2 116.6(4) . . ? C3 B3 C2 120.7(5) . . ? C3 B3 C1 122.7(5) . . ? C2 B3 C1 54.9(3) . . ? C3 B3 B9 121.9(5) . . ? C2 B3 B9 58.3(4) . . ? C1 B3 B9 102.7(4) . . ? C3 B3 B10 127.8(6) . . ? C2 B3 B10 103.9(5) . . ? C1 B3 B10 104.2(5) . . ? B9 B3 B10 60.0(4) . . ? C3 B3 B4 125.8(6) . . ? C2 B3 B4 102.6(4) . . ? C1 B3 B4 58.3(3) . . ? B9 B3 B4 107.6(5) . . ? B10 B3 B4 60.5(4) . . ? C1 B4 B11 103.9(5) . . ? C1 B4 B3 60.1(4) . . ? B11 B4 B3 108.0(6) . . ? C1 B4 B10 104.7(5) . . ? B11 B4 B10 60.1(5) . . ? B3 B4 B10 59.4(4) . . ? C1 B4 B5 57.9(4) . . ? B11 B4 B5 59.8(4) . . ? B3 B4 B5 108.7(5) . . ? B10 B4 B5 107.9(6) . . ? C1 B5 B11 104.0(5) . . ? C1 B5 B7 105.3(5) . . ? B11 B5 B7 59.9(5) . . ? C1 B5 B6 61.4(4) . . ? B11 B5 B6 108.2(5) . . ? B7 B5 B6 59.4(4) . . ? C1 B5 B4 58.7(4) . . ? B11 B5 B4 59.1(4) . . ? B7 B5 B4 107.7(5) . . ? B6 B5 B4 110.5(5) . . ? C7 B6 C2 119.3(5) . . ? C7 B6 B7 133.9(5) . . ? C2 B6 B7 103.2(4) . . ? C7 B6 B8 128.9(5) . . ? C2 B6 B8 57.8(3) . . ? B7 B6 B8 60.5(4) . . ? C7 B6 C1 115.6(5) . . ? C2 B6 C1 54.2(3) . . ? B7 B6 C1 102.9(5) . . ? B8 B6 C1 101.5(4) . . ? C7 B6 B5 121.9(5) . . ? C2 B6 B5 101.0(4) . . ? B7 B6 B5 60.3(4) . . ? B8 B6 B5 107.3(5) . . ? C1 B6 B5 57.1(3) . . ? B6 B7 B11 109.0(5) . . ? B6 B7 B5 60.3(4) . . ? B11 B7 B5 59.9(5) . . ? B6 B7 B12 108.4(5) . . ? B11 B7 B12 60.3(4) . . ? B5 B7 B12 107.6(5) . . ? B6 B7 B8 60.0(4) . . ? B11 B7 B8 107.3(5) . . ? B5 B7 B8 106.9(5) . . ? B12 B7 B8 59.2(4) . . ? C2 B8 B12 104.0(5) . . ? C2 B8 B6 60.7(3) . . ? B12 B8 B6 108.8(5) . . ? C2 B8 B9 58.5(4) . . ? B12 B8 B9 59.3(4) . . ? B6 B8 B9 110.0(5) . . ? C2 B8 B7 104.7(5) . . ? B12 B8 B7 60.1(4) . . ? B6 B8 B7 59.5(4) . . ? B9 B8 B7 107.6(6) . . ? C2 B9 B3 60.6(4) . . ? C2 B9 B12 104.1(5) . . ? B3 B9 B12 109.0(5) . . ? C2 B9 B10 105.7(5) . . ? B3 B9 B10 60.2(4) . . ? B12 B9 B10 60.5(5) . . ? C2 B9 B8 58.4(4) . . ? B3 B9 B8 110.0(5) . . ? B12 B9 B8 59.5(4) . . ? B10 B9 B8 108.7(5) . . ? B3 B10 B9 59.8(4) . . ? B3 B10 B12 108.0(6) . . ? B9 B10 B12 59.6(5) . . ? B3 B10 B11 107.9(5) . . ? B9 B10 B11 107.5(6) . . ? B12 B10 B11 60.3(5) . . ? B3 B10 B4 60.1(4) . . ? B9 B10 B4 107.1(5) . . ? B12 B10 B4 107.5(5) . . ? B11 B10 B4 59.4(4) . . ? B4 B11 B5 61.1(4) . . ? B4 B11 B7 109.6(6) . . ? B5 B11 B7 60.2(4) . . ? B4 B11 B10 60.5(4) . . ? B5 B11 B10 109.2(6) . . ? B7 B11 B10 108.9(6) . . ? B4 B11 B12 107.9(5) . . ? B5 B11 B12 107.5(5) . . ? B7 B11 B12 59.8(4) . . ? B10 B11 B12 59.7(5) . . ? B9 B12 B8 61.2(4) . . ? B9 B12 B10 59.9(4) . . ? B8 B12 B10 109.5(5) . . ? B9 B12 B7 109.4(5) . . ? B8 B12 B7 60.6(4) . . ? B10 B12 B7 109.3(6) . . ? B9 B12 B11 107.5(5) . . ? B8 B12 B11 108.1(5) . . ? B10 B12 B11 60.0(5) . . ? B7 B12 B11 59.9(5) . . ? C4 C3 B3 125.6(6) . . ? C3 C4 C5 123.2(7) . . ? O1 C5 O2 123.3(7) . . ? O1 C5 C4 125.2(7) . . ? O2 C5 C4 111.5(8) . . ? C8 C7 B6 133.5(6) . . ? C7 C8 C9 128.2(6) . . ? O3 C9 O4 123.0(7) . . ? O3 C9 C8 127.5(6) . . ? O4 C9 C8 109.4(6) . . ? C12 C11 C15 107.4(5) . . ? C12 C11 C16 127.7(6) . . ? C15 C11 C16 124.8(6) . . ? C12 C11 Ir 69.9(3) . . ? C15 C11 Ir 69.9(3) . . ? C16 C11 Ir 127.9(5) . . ? C11 C12 C13 108.7(5) . . ? C11 C12 C17 126.2(6) . . ? C13 C12 C17 125.0(6) . . ? C11 C12 Ir 72.0(3) . . ? C13 C12 Ir 70.3(3) . . ? C17 C12 Ir 125.3(5) . . ? C14 C13 C12 108.1(5) . . ? C14 C13 C18 126.0(6) . . ? C12 C13 C18 125.8(6) . . ? C14 C13 Ir 72.3(3) . . ? C12 C13 Ir 70.7(3) . . ? C18 C13 Ir 125.5(5) . . ? C13 C14 C15 106.7(5) . . ? C13 C14 C19 127.2(6) . . ? C15 C14 C19 126.1(6) . . ? C13 C14 Ir 69.2(3) . . ? C15 C14 Ir 69.4(3) . . ? C19 C14 Ir 126.0(5) . . ? C11 C15 C14 109.0(5) . . ? C11 C15 C20 125.4(6) . . ? C14 C15 C20 125.5(6) . . ? C11 C15 Ir 71.7(3) . . ? C14 C15 Ir 71.9(3) . . ? C20 C15 Ir 125.3(5) . . ? 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 C13 Ir Se1 C1 -142.9(2) . . . . ? C12 Ir Se1 C1 -122.8(3) . . . . ? C15 Ir Se1 C1 145.1(2) . . . . ? C11 Ir Se1 C1 148.2(6) . . . . ? C14 Ir Se1 C1 178.6(2) . . . . ? Se2 Ir Se1 C1 4.94(16) . . . . ? C13 Ir Se2 C2 122.5(3) . . . . ? C12 Ir Se2 C2 147.0(2) . . . . ? C15 Ir Se2 C2 -143.0(3) . . . . ? C11 Ir Se2 C2 -174.2(2) . . . . ? C14 Ir Se2 C2 -160.1(6) . . . . ? Se1 Ir Se2 C2 -5.29(16) . . . . ? Ir Se1 C1 C2 -3.4(4) . . . . ? Ir Se1 C1 B5 -147.0(4) . . . . ? Ir Se1 C1 B4 138.1(4) . . . . ? Ir Se1 C1 B3 67.7(4) . . . . ? Ir Se1 C1 B6 -75.2(4) . . . . ? B5 C1 C2 B9 -69.0(6) . . . . ? B4 C1 C2 B9 -0.5(6) . . . . ? B3 C1 C2 B9 38.4(4) . . . . ? B6 C1 C2 B9 -107.7(5) . . . . ? Se1 C1 C2 B9 144.0(4) . . . . ? B5 C1 C2 B8 -0.5(6) . . . . ? B4 C1 C2 B8 68.1(6) . . . . ? B3 C1 C2 B8 107.0(5) . . . . ? B6 C1 C2 B8 -39.2(4) . . . . ? Se1 C1 C2 B8 -147.5(4) . . . . ? B5 C1 C2 B3 -107.4(5) . . . . ? B4 C1 C2 B3 -38.9(5) . . . . ? B6 C1 C2 B3 -146.1(5) . . . . ? Se1 C1 C2 B3 105.6(4) . . . . ? B5 C1 C2 B6 38.7(5) . . . . ? B4 C1 C2 B6 107.2(5) . . . . ? B3 C1 C2 B6 146.1(5) . . . . ? Se1 C1 C2 B6 -108.3(4) . . . . ? B5 C1 C2 Se2 146.3(4) . . . . ? B4 C1 C2 Se2 -145.2(4) . . . . ? B3 C1 C2 Se2 -106.3(4) . . . . ? B6 C1 C2 Se2 107.6(4) . . . . ? Se1 C1 C2 Se2 -0.8(5) . . . . ? Ir Se2 C2 C1 4.5(4) . . . . ? Ir Se2 C2 B9 -137.0(4) . . . . ? Ir Se2 C2 B8 148.4(4) . . . . ? Ir Se2 C2 B3 -66.8(4) . . . . ? Ir Se2 C2 B6 77.3(4) . . . . ? C1 C2 B3 C3 -110.5(6) . . . . ? B9 C2 B3 C3 110.9(6) . . . . ? B8 C2 B3 C3 146.1(5) . . . . ? B6 C2 B3 C3 -144.7(5) . . . . ? Se2 C2 B3 C3 -0.8(7) . . . . ? B9 C2 B3 C1 -138.6(5) . . . . ? B8 C2 B3 C1 -103.3(5) . . . . ? B6 C2 B3 C1 -34.2(4) . . . . ? Se2 C2 B3 C1 109.7(4) . . . . ? C1 C2 B3 B9 138.6(5) . . . . ? B8 C2 B3 B9 35.3(5) . . . . ? B6 C2 B3 B9 104.4(5) . . . . ? Se2 C2 B3 B9 -111.7(4) . . . . ? C1 C2 B3 B10 97.8(5) . . . . ? B9 C2 B3 B10 -40.8(5) . . . . ? B8 C2 B3 B10 -5.5(6) . . . . ? B6 C2 B3 B10 63.6(6) . . . . ? Se2 C2 B3 B10 -152.5(4) . . . . ? C1 C2 B3 B4 35.5(4) . . . . ? B9 C2 B3 B4 -103.1(5) . . . . ? B8 C2 B3 B4 -67.8(6) . . . . ? B6 C2 B3 B4 1.3(7) . . . . ? Se2 C2 B3 B4 145.2(4) . . . . ? C2 C1 B3 C3 106.8(6) . . . . ? B5 C1 B3 C3 -151.3(6) . . . . ? B4 C1 B3 C3 -114.9(7) . . . . ? B6 C1 B3 C3 140.0(6) . . . . ? Se1 C1 B3 C3 -3.7(7) . . . . ? B5 C1 B3 C2 101.9(5) . . . . ? B4 C1 B3 C2 138.2(5) . . . . ? B6 C1 B3 C2 33.2(5) . . . . ? Se1 C1 B3 C2 -110.6(4) . . . . ? C2 C1 B3 B9 -35.2(4) . . . . ? B5 C1 B3 B9 66.7(6) . . . . ? B4 C1 B3 B9 103.0(6) . . . . ? B6 C1 B3 B9 -2.0(6) . . . . ? Se1 C1 B3 B9 -145.8(4) . . . . ? C2 C1 B3 B10 -97.1(5) . . . . ? B5 C1 B3 B10 4.8(7) . . . . ? B4 C1 B3 B10 41.1(5) . . . . ? B6 C1 B3 B10 -63.9(6) . . . . ? Se1 C1 B3 B10 152.3(4) . . . . ? C2 C1 B3 B4 -138.2(5) . . . . ? B5 C1 B3 B4 -36.4(5) . . . . ? B6 C1 B3 B4 -105.0(5) . . . . ? Se1 C1 B3 B4 111.2(5) . . . . ? C2 C1 B4 B11 -63.7(6) . . . . ? B5 C1 B4 B11 39.9(5) . . . . ? B3 C1 B4 B11 -103.0(6) . . . . ? B6 C1 B4 B11 4.4(6) . . . . ? Se1 C1 B4 B11 152.2(4) . . . . ? C2 C1 B4 B3 39.3(5) . . . . ? B5 C1 B4 B3 142.9(5) . . . . ? B6 C1 B4 B3 107.3(5) . . . . ? Se1 C1 B4 B3 -104.9(5) . . . . ? C2 C1 B4 B10 -1.4(6) . . . . ? B5 C1 B4 B10 102.2(6) . . . . ? B3 C1 B4 B10 -40.7(5) . . . . ? B6 C1 B4 B10 66.6(6) . . . . ? Se1 C1 B4 B10 -145.6(4) . . . . ? C2 C1 B4 B5 -103.6(5) . . . . ? B3 C1 B4 B5 -142.9(5) . . . . ? B6 C1 B4 B5 -35.6(5) . . . . ? Se1 C1 B4 B5 112.2(5) . . . . ? C3 B3 B4 C1 109.8(7) . . . . ? C2 B3 B4 C1 -33.9(4) . . . . ? B9 B3 B4 C1 -94.3(5) . . . . ? B10 B3 B4 C1 -132.9(5) . . . . ? C3 B3 B4 B11 -154.2(6) . . . . ? C2 B3 B4 B11 62.1(6) . . . . ? C1 B3 B4 B11 96.0(6) . . . . ? B9 B3 B4 B11 1.7(7) . . . . ? B10 B3 B4 B11 -36.8(5) . . . . ? C3 B3 B4 B10 -117.4(7) . . . . ? C2 B3 B4 B10 99.0(5) . . . . ? C1 B3 B4 B10 132.9(5) . . . . ? B9 B3 B4 B10 38.6(5) . . . . ? C3 B3 B4 B5 142.4(6) . . . . ? C2 B3 B4 B5 -1.3(7) . . . . ? C1 B3 B4 B5 32.7(4) . . . . ? B9 B3 B4 B5 -61.6(6) . . . . ? B10 B3 B4 B5 -100.2(6) . . . . ? C2 C1 B5 B11 64.3(6) . . . . ? B4 C1 B5 B11 -39.6(5) . . . . ? B3 C1 B5 B11 -3.9(7) . . . . ? B6 C1 B5 B11 103.4(5) . . . . ? Se1 C1 B5 B11 -149.5(4) . . . . ? C2 C1 B5 B7 2.3(6) . . . . ? B4 C1 B5 B7 -101.6(6) . . . . ? B3 C1 B5 B7 -66.0(6) . . . . ? B6 C1 B5 B7 41.3(5) . . . . ? Se1 C1 B5 B7 148.4(4) . . . . ? C2 C1 B5 B6 -39.0(4) . . . . ? B4 C1 B5 B6 -142.9(5) . . . . ? B3 C1 B5 B6 -107.3(5) . . . . ? Se1 C1 B5 B6 107.1(4) . . . . ? C2 C1 B5 B4 103.9(5) . . . . ? B3 C1 B5 B4 35.6(5) . . . . ? B6 C1 B5 B4 142.9(5) . . . . ? Se1 C1 B5 B4 -109.9(5) . . . . ? B11 B4 B5 C1 -133.9(5) . . . . ? B3 B4 B5 C1 -33.5(5) . . . . ? B10 B4 B5 C1 -96.4(5) . . . . ? C1 B4 B5 B11 133.9(5) . . . . ? B3 B4 B5 B11 100.4(6) . . . . ? B10 B4 B5 B11 37.5(5) . . . . ? C1 B4 B5 B7 97.5(5) . . . . ? B11 B4 B5 B7 -36.4(5) . . . . ? B3 B4 B5 B7 64.0(7) . . . . ? B10 B4 B5 B7 1.1(7) . . . . ? C1 B4 B5 B6 34.4(5) . . . . ? B11 B4 B5 B6 -99.5(6) . . . . ? B3 B4 B5 B6 0.9(7) . . . . ? B10 B4 B5 B6 -62.0(6) . . . . ? C1 C2 B6 C7 101.9(6) . . . . ? B9 C2 B6 C7 -155.5(5) . . . . ? B8 C2 B6 C7 -119.8(6) . . . . ? B3 C2 B6 C7 135.8(5) . . . . ? Se2 C2 B6 C7 -7.8(6) . . . . ? C1 C2 B6 B7 -96.5(5) . . . . ? B9 C2 B6 B7 6.1(6) . . . . ? B8 C2 B6 B7 41.8(5) . . . . ? B3 C2 B6 B7 -62.6(6) . . . . ? Se2 C2 B6 B7 153.7(4) . . . . ? C1 C2 B6 B8 -138.3(5) . . . . ? B9 C2 B6 B8 -35.7(5) . . . . ? B3 C2 B6 B8 -104.4(6) . . . . ? Se2 C2 B6 B8 112.0(5) . . . . ? B9 C2 B6 C1 102.6(5) . . . . ? B8 C2 B6 C1 138.3(5) . . . . ? B3 C2 B6 C1 33.9(5) . . . . ? Se2 C2 B6 C1 -109.8(4) . . . . ? C1 C2 B6 B5 -34.7(4) . . . . ? B9 C2 B6 B5 67.9(6) . . . . ? B8 C2 B6 B5 103.6(5) . . . . ? B3 C2 B6 B5 -0.8(6) . . . . ? Se2 C2 B6 B5 -144.4(4) . . . . ? C2 C1 B6 C7 -108.9(6) . . . . ? B5 C1 B6 C7 112.8(6) . . . . ? B4 C1 B6 C7 149.1(5) . . . . ? B3 C1 B6 C7 -142.1(5) . . . . ? Se1 C1 B6 C7 0.7(6) . . . . ? B5 C1 B6 C2 -138.3(5) . . . . ? B4 C1 B6 C2 -102.0(5) . . . . ? B3 C1 B6 C2 -33.3(5) . . . . ? Se1 C1 B6 C2 109.6(4) . . . . ? C2 C1 B6 B7 97.1(5) . . . . ? B5 C1 B6 B7 -41.2(4) . . . . ? B4 C1 B6 B7 -4.9(6) . . . . ? B3 C1 B6 B7 63.8(6) . . . . ? Se1 C1 B6 B7 -153.3(4) . . . . ? C2 C1 B6 B8 35.1(4) . . . . ? B5 C1 B6 B8 -103.3(5) . . . . ? B4 C1 B6 B8 -67.0(6) . . . . ? B3 C1 B6 B8 1.8(6) . . . . ? Se1 C1 B6 B8 144.7(4) . . . . ? C2 C1 B6 B5 138.3(5) . . . . ? B4 C1 B6 B5 36.3(5) . . . . ? B3 C1 B6 B5 105.1(5) . . . . ? Se1 C1 B6 B5 -112.0(4) . . . . ? C1 B5 B6 C7 -101.8(6) . . . . ? B11 B5 B6 C7 161.8(6) . . . . ? B7 B5 B6 C7 125.9(6) . . . . ? B4 B5 B6 C7 -135.2(6) . . . . ? C1 B5 B6 C2 33.3(4) . . . . ? B11 B5 B6 C2 -63.0(6) . . . . ? B7 B5 B6 C2 -99.0(5) . . . . ? B4 B5 B6 C2 -0.1(6) . . . . ? C1 B5 B6 B7 132.3(5) . . . . ? B11 B5 B6 B7 36.0(5) . . . . ? B4 B5 B6 B7 98.9(6) . . . . ? C1 B5 B6 B8 92.7(5) . . . . ? B11 B5 B6 B8 -3.6(7) . . . . ? B7 B5 B6 B8 -39.6(5) . . . . ? B4 B5 B6 B8 59.3(6) . . . . ? B11 B5 B6 C1 -96.3(5) . . . . ? B7 B5 B6 C1 -132.3(5) . . . . ? B4 B5 B6 C1 -33.4(5) . . . . ? C7 B6 B7 B11 -143.4(7) . . . . ? C2 B6 B7 B11 59.1(6) . . . . ? B8 B6 B7 B11 99.4(6) . . . . ? C1 B6 B7 B11 3.4(6) . . . . ? B5 B6 B7 B11 -36.2(5) . . . . ? C7 B6 B7 B5 -107.2(7) . . . . ? C2 B6 B7 B5 95.3(5) . . . . ? B8 B6 B7 B5 135.7(5) . . . . ? C1 B6 B7 B5 39.6(4) . . . . ? C7 B6 B7 B12 152.6(6) . . . . ? C2 B6 B7 B12 -4.9(7) . . . . ? B8 B6 B7 B12 35.5(5) . . . . ? C1 B6 B7 B12 -60.6(6) . . . . ? B5 B6 B7 B12 -100.2(6) . . . . ? C7 B6 B7 B8 117.2(7) . . . . ? C2 B6 B7 B8 -40.3(4) . . . . ? C1 B6 B7 B8 -96.1(5) . . . . ? B5 B6 B7 B8 -135.7(5) . . . . ? C1 B5 B7 B6 -42.3(4) . . . . ? B11 B5 B7 B6 -139.8(5) . . . . ? B4 B5 B7 B6 -103.8(5) . . . . ? C1 B5 B7 B11 97.5(5) . . . . ? B6 B5 B7 B11 139.8(5) . . . . ? B4 B5 B7 B11 36.0(5) . . . . ? C1 B5 B7 B12 59.2(7) . . . . ? B11 B5 B7 B12 -38.3(5) . . . . ? B6 B5 B7 B12 101.5(6) . . . . ? B4 B5 B7 B12 -2.3(7) . . . . ? C1 B5 B7 B8 -3.1(7) . . . . ? B11 B5 B7 B8 -100.6(6) . . . . ? B6 B5 B7 B8 39.2(5) . . . . ? B4 B5 B7 B8 -64.6(6) . . . . ? C1 C2 B8 B12 -63.8(6) . . . . ? B9 C2 B8 B12 39.6(5) . . . . ? B3 C2 B8 B12 5.1(6) . . . . ? B6 C2 B8 B12 -103.9(5) . . . . ? Se2 C2 B8 B12 150.4(4) . . . . ? C1 C2 B8 B6 40.1(5) . . . . ? B9 C2 B8 B6 143.5(5) . . . . ? B3 C2 B8 B6 109.0(5) . . . . ? Se2 C2 B8 B6 -105.7(4) . . . . ? C1 C2 B8 B9 -103.4(5) . . . . ? B3 C2 B8 B9 -34.5(5) . . . . ? B6 C2 B8 B9 -143.5(5) . . . . ? Se2 C2 B8 B9 110.8(5) . . . . ? C1 C2 B8 B7 -1.5(6) . . . . ? B9 C2 B8 B7 101.9(6) . . . . ? B3 C2 B8 B7 67.4(6) . . . . ? B6 C2 B8 B7 -41.6(4) . . . . ? Se2 C2 B8 B7 -147.3(4) . . . . ? C7 B6 B8 C2 103.6(7) . . . . ? B7 B6 B8 C2 -131.8(5) . . . . ? C1 B6 B8 C2 -33.4(4) . . . . ? B5 B6 B8 C2 -92.3(5) . . . . ? C7 B6 B8 B12 -160.5(6) . . . . ? C2 B6 B8 B12 95.9(5) . . . . ? B7 B6 B8 B12 -35.9(5) . . . . ? C1 B6 B8 B12 62.5(6) . . . . ? B5 B6 B8 B12 3.6(6) . . . . ? C7 B6 B8 B9 136.2(6) . . . . ? C2 B6 B8 B9 32.6(5) . . . . ? B7 B6 B8 B9 -99.2(6) . . . . ? C1 B6 B8 B9 -0.8(6) . . . . ? B5 B6 B8 B9 -59.7(6) . . . . ? C7 B6 B8 B7 -124.6(7) . . . . ? C2 B6 B8 B7 131.8(5) . . . . ? C1 B6 B8 B7 98.4(5) . . . . ? B5 B6 B8 B7 39.5(5) . . . . ? B6 B7 B8 C2 42.2(4) . . . . ? B11 B7 B8 C2 -60.2(6) . . . . ? B5 B7 B8 C2 2.8(7) . . . . ? B12 B7 B8 C2 -97.9(5) . . . . ? B6 B7 B8 B12 140.2(6) . . . . ? B11 B7 B8 B12 37.8(5) . . . . ? B5 B7 B8 B12 100.8(6) . . . . ? B11 B7 B8 B6 -102.4(6) . . . . ? B5 B7 B8 B6 -39.4(5) . . . . ? B12 B7 B8 B6 -140.2(6) . . . . ? B6 B7 B8 B9 103.3(5) . . . . ? B11 B7 B8 B9 0.9(7) . . . . ? B5 B7 B8 B9 63.9(6) . . . . ? B12 B7 B8 B9 -36.9(5) . . . . ? C1 C2 B9 B3 -39.1(4) . . . . ? B8 C2 B9 B3 -143.9(5) . . . . ? B6 C2 B9 B3 -108.8(5) . . . . ? Se2 C2 B9 B3 104.8(4) . . . . ? C1 C2 B9 B12 65.0(6) . . . . ? B8 C2 B9 B12 -39.7(5) . . . . ? B3 C2 B9 B12 104.1(6) . . . . ? B6 C2 B9 B12 -4.7(6) . . . . ? Se2 C2 B9 B12 -151.1(4) . . . . ? C1 C2 B9 B10 2.2(6) . . . . ? B8 C2 B9 B10 -102.6(6) . . . . ? B3 C2 B9 B10 41.3(5) . . . . ? B6 C2 B9 B10 -67.5(6) . . . . ? Se2 C2 B9 B10 146.1(4) . . . . ? C1 C2 B9 B8 104.8(5) . . . . ? B3 C2 B9 B8 143.9(5) . . . . ? B6 C2 B9 B8 35.1(5) . . . . ? Se2 C2 B9 B8 -111.3(5) . . . . ? C3 B3 B9 C2 -108.8(6) . . . . ? C1 B3 B9 C2 33.7(4) . . . . ? B10 B3 B9 C2 132.9(5) . . . . ? B4 B3 B9 C2 94.1(5) . . . . ? C3 B3 B9 B12 155.4(6) . . . . ? C2 B3 B9 B12 -95.9(5) . . . . ? C1 B3 B9 B12 -62.2(6) . . . . ? B10 B3 B9 B12 37.1(5) . . . . ? B4 B3 B9 B12 -1.7(7) . . . . ? C3 B3 B9 B10 118.3(7) . . . . ? C2 B3 B9 B10 -132.9(5) . . . . ? C1 B3 B9 B10 -99.3(5) . . . . ? B4 B3 B9 B10 -38.8(5) . . . . ? C3 B3 B9 B8 -141.1(6) . . . . ? C2 B3 B9 B8 -32.3(4) . . . . ? C1 B3 B9 B8 1.4(6) . . . . ? B10 B3 B9 B8 100.6(6) . . . . ? B4 B3 B9 B8 61.8(6) . . . . ? B12 B8 B9 C2 -134.0(5) . . . . ? B6 B8 B9 C2 -33.5(5) . . . . ? B7 B8 B9 C2 -96.7(5) . . . . ? C2 B8 B9 B3 33.1(5) . . . . ? B12 B8 B9 B3 -100.9(6) . . . . ? B6 B8 B9 B3 -0.4(7) . . . . ? B7 B8 B9 B3 -63.6(6) . . . . ? C2 B8 B9 B12 134.0(5) . . . . ? B6 B8 B9 B12 100.5(6) . . . . ? B7 B8 B9 B12 37.3(5) . . . . ? C2 B8 B9 B10 97.4(5) . . . . ? B12 B8 B9 B10 -36.6(5) . . . . ? B6 B8 B9 B10 63.9(7) . . . . ? B7 B8 B9 B10 0.6(7) . . . . ? C3 B3 B10 B9 -109.0(7) . . . . ? C2 B3 B10 B9 39.9(4) . . . . ? C1 B3 B10 B9 96.6(5) . . . . ? B4 B3 B10 B9 136.7(5) . . . . ? C3 B3 B10 B12 -145.4(6) . . . . ? C2 B3 B10 B12 3.5(6) . . . . ? C1 B3 B10 B12 60.2(6) . . . . ? B9 B3 B10 B12 -36.4(5) . . . . ? B4 B3 B10 B12 100.3(6) . . . . ? C3 B3 B10 B11 150.9(6) . . . . ? C2 B3 B10 B11 -60.2(6) . . . . ? C1 B3 B10 B11 -3.5(7) . . . . ? B9 B3 B10 B11 -100.2(6) . . . . ? B4 B3 B10 B11 36.5(5) . . . . ? C3 B3 B10 B4 114.4(7) . . . . ? C2 B3 B10 B4 -96.8(5) . . . . ? C1 B3 B10 B4 -40.1(4) . . . . ? B9 B3 B10 B4 -136.7(5) . . . . ? C2 B9 B10 B3 -41.5(4) . . . . ? B12 B9 B10 B3 -139.1(5) . . . . ? B8 B9 B10 B3 -102.9(5) . . . . ? C2 B9 B10 B12 97.6(5) . . . . ? B3 B9 B10 B12 139.1(5) . . . . ? B8 B9 B10 B12 36.2(5) . . . . ? C2 B9 B10 B11 59.5(7) . . . . ? B3 B9 B10 B11 101.0(6) . . . . ? B12 B9 B10 B11 -38.1(5) . . . . ? B8 B9 B10 B11 -1.9(7) . . . . ? C2 B9 B10 B4 -3.0(7) . . . . ? B3 B9 B10 B4 38.5(5) . . . . ? B12 B9 B10 B4 -100.6(6) . . . . ? B8 B9 B10 B4 -64.4(7) . . . . ? C1 B4 B10 B3 41.1(5) . . . . ? B11 B4 B10 B3 138.9(6) . . . . ? B5 B4 B10 B3 101.5(5) . . . . ? C1 B4 B10 B9 2.7(7) . . . . ? B11 B4 B10 B9 100.5(6) . . . . ? B3 B4 B10 B9 -38.3(5) . . . . ? B5 B4 B10 B9 63.2(7) . . . . ? C1 B4 B10 B12 -60.0(6) . . . . ? B11 B4 B10 B12 37.8(5) . . . . ? B3 B4 B10 B12 -101.0(6) . . . . ? B5 B4 B10 B12 0.5(7) . . . . ? C1 B4 B10 B11 -97.8(6) . . . . ? B3 B4 B10 B11 -138.9(6) . . . . ? B5 B4 B10 B11 -37.3(5) . . . . ? C1 B4 B11 B5 -38.9(4) . . . . ? B3 B4 B11 B5 -101.6(5) . . . . ? B10 B4 B11 B5 -138.1(6) . . . . ? C1 B4 B11 B7 -1.9(7) . . . . ? B3 B4 B11 B7 -64.6(7) . . . . ? B10 B4 B11 B7 -101.1(6) . . . . ? B5 B4 B11 B7 37.0(5) . . . . ? C1 B4 B11 B10 99.2(5) . . . . ? B3 B4 B11 B10 36.5(5) . . . . ? B5 B4 B11 B10 138.1(6) . . . . ? C1 B4 B11 B12 61.6(6) . . . . ? B3 B4 B11 B12 -1.1(7) . . . . ? B10 B4 B11 B12 -37.6(5) . . . . ? B5 B4 B11 B12 100.5(6) . . . . ? C1 B5 B11 B4 39.4(5) . . . . ? B7 B5 B11 B4 139.2(5) . . . . ? B6 B5 B11 B4 103.5(5) . . . . ? C1 B5 B11 B7 -99.8(5) . . . . ? B6 B5 B11 B7 -35.8(5) . . . . ? B4 B5 B11 B7 -139.2(5) . . . . ? C1 B5 B11 B10 1.4(7) . . . . ? B7 B5 B11 B10 101.2(6) . . . . ? B6 B5 B11 B10 65.5(7) . . . . ? B4 B5 B11 B10 -38.0(5) . . . . ? C1 B5 B11 B12 -61.8(6) . . . . ? B7 B5 B11 B12 38.0(5) . . . . ? B6 B5 B11 B12 2.3(7) . . . . ? B4 B5 B11 B12 -101.2(6) . . . . ? B6 B7 B11 B4 -1.0(7) . . . . ? B5 B7 B11 B4 -37.4(5) . . . . ? B12 B7 B11 B4 99.8(6) . . . . ? B8 B7 B11 B4 62.4(7) . . . . ? B6 B7 B11 B5 36.4(5) . . . . ? B12 B7 B11 B5 137.1(5) . . . . ? B8 B7 B11 B5 99.8(6) . . . . ? B6 B7 B11 B10 -65.5(7) . . . . ? B5 B7 B11 B10 -101.9(6) . . . . ? B12 B7 B11 B10 35.3(6) . . . . ? B8 B7 B11 B10 -2.1(7) . . . . ? B6 B7 B11 B12 -100.8(6) . . . . ? B5 B7 B11 B12 -137.1(5) . . . . ? B8 B7 B11 B12 -37.3(5) . . . . ? B3 B10 B11 B4 -36.8(5) . . . . ? B9 B10 B11 B4 -99.9(6) . . . . ? B12 B10 B11 B4 -137.7(6) . . . . ? B3 B10 B11 B5 1.4(8) . . . . ? B9 B10 B11 B5 -61.7(7) . . . . ? B12 B10 B11 B5 -99.5(6) . . . . ? B4 B10 B11 B5 38.2(5) . . . . ? B3 B10 B11 B7 65.5(7) . . . . ? B9 B10 B11 B7 2.4(8) . . . . ? B12 B10 B11 B7 -35.3(6) . . . . ? B4 B10 B11 B7 102.3(6) . . . . ? B3 B10 B11 B12 100.9(6) . . . . ? B9 B10 B11 B12 37.8(5) . . . . ? B4 B10 B11 B12 137.7(6) . . . . ? C2 B9 B12 B8 39.2(4) . . . . ? B3 B9 B12 B8 102.5(5) . . . . ? B10 B9 B12 B8 139.5(5) . . . . ? C2 B9 B12 B10 -100.3(5) . . . . ? B3 B9 B12 B10 -36.9(5) . . . . ? B8 B9 B12 B10 -139.5(5) . . . . ? C2 B9 B12 B7 1.2(7) . . . . ? B3 B9 B12 B7 64.6(7) . . . . ? B10 B9 B12 B7 101.5(6) . . . . ? B8 B9 B12 B7 -38.0(5) . . . . ? C2 B9 B12 B11 -62.3(6) . . . . ? B3 B9 B12 B11 1.1(7) . . . . ? B10 B9 B12 B11 38.0(5) . . . . ? B8 B9 B12 B11 -101.5(6) . . . . ? C2 B8 B12 B9 -39.2(4) . . . . ? B6 B8 B12 B9 -102.6(5) . . . . ? B7 B8 B12 B9 -138.3(5) . . . . ? C2 B8 B12 B10 -2.5(6) . . . . ? B6 B8 B12 B10 -66.0(6) . . . . ? B9 B8 B12 B10 36.6(5) . . . . ? B7 B8 B12 B10 -101.6(6) . . . . ? C2 B8 B12 B7 99.1(5) . . . . ? B6 B8 B12 B7 35.7(5) . . . . ? B9 B8 B12 B7 138.3(5) . . . . ? C2 B8 B12 B11 61.2(6) . . . . ? B6 B8 B12 B11 -2.2(7) . . . . ? B9 B8 B12 B11 100.4(6) . . . . ? B7 B8 B12 B11 -37.8(5) . . . . ? B3 B10 B12 B9 36.5(5) . . . . ? B11 B10 B12 B9 137.3(5) . . . . ? B4 B10 B12 B9 99.9(6) . . . . ? B3 B10 B12 B8 -0.7(7) . . . . ? B9 B10 B12 B8 -37.2(5) . . . . ? B11 B10 B12 B8 100.2(6) . . . . ? B4 B10 B12 B8 62.8(7) . . . . ? B3 B10 B12 B7 -65.4(7) . . . . ? B9 B10 B12 B7 -101.8(6) . . . . ? B11 B10 B12 B7 35.5(6) . . . . ? B4 B10 B12 B7 -1.9(7) . . . . ? B3 B10 B12 B11 -100.8(6) . . . . ? B9 B10 B12 B11 -137.3(5) . . . . ? B4 B10 B12 B11 -37.4(5) . . . . ? B6 B7 B12 B9 2.4(8) . . . . ? B11 B7 B12 B9 -99.4(6) . . . . ? B5 B7 B12 B9 -61.3(7) . . . . ? B8 B7 B12 B9 38.2(5) . . . . ? B6 B7 B12 B8 -35.8(5) . . . . ? B11 B7 B12 B8 -137.6(5) . . . . ? B5 B7 B12 B8 -99.5(6) . . . . ? B6 B7 B12 B10 66.4(7) . . . . ? B11 B7 B12 B10 -35.5(6) . . . . ? B5 B7 B12 B10 2.6(8) . . . . ? B8 B7 B12 B10 102.1(6) . . . . ? B6 B7 B12 B11 101.9(6) . . . . ? B5 B7 B12 B11 38.1(5) . . . . ? B8 B7 B12 B11 137.6(5) . . . . ? B4 B11 B12 B9 0.0(7) . . . . ? B5 B11 B12 B9 64.5(7) . . . . ? B7 B11 B12 B9 102.8(6) . . . . ? B10 B11 B12 B9 -38.0(5) . . . . ? B4 B11 B12 B8 -64.6(7) . . . . ? B5 B11 B12 B8 -0.1(7) . . . . ? B7 B11 B12 B8 38.2(5) . . . . ? B10 B11 B12 B8 -102.6(6) . . . . ? B4 B11 B12 B10 38.0(5) . . . . ? B5 B11 B12 B10 102.5(6) . . . . ? B7 B11 B12 B10 140.7(6) . . . . ? B4 B11 B12 B7 -102.7(6) . . . . ? B5 B11 B12 B7 -38.2(5) . . . . ? B10 B11 B12 B7 -140.7(6) . . . . ? C2 B3 C3 C4 -119.8(7) . . . . ? C1 B3 C3 C4 174.7(6) . . . . ? B9 B3 C3 C4 -50.3(9) . . . . ? B10 B3 C3 C4 24.5(10) . . . . ? B4 B3 C3 C4 102.5(8) . . . . ? B3 C3 C4 C5 174.0(6) . . . . ? C6 O2 C5 O1 -3.5(11) . . . . ? C6 O2 C5 C4 174.9(7) . . . . ? C3 C4 C5 O1 5.7(12) . . . . ? C3 C4 C5 O2 -172.7(7) . . . . ? C2 B6 C7 C8 119.8(8) . . . . ? B7 B6 C7 C8 -34.9(12) . . . . ? B8 B6 C7 C8 49.3(11) . . . . ? C1 B6 C7 C8 -178.5(6) . . . . ? B5 B6 C7 C8 -112.7(8) . . . . ? B6 C7 C8 C9 -3.7(12) . . . . ? C10 O4 C9 O3 -2.0(12) . . . . ? C10 O4 C9 C8 -179.3(7) . . . . ? C7 C8 C9 O3 0.7(12) . . . . ? C7 C8 C9 O4 177.8(7) . . . . ? C13 Ir C11 C12 37.8(3) . . . . ? C15 Ir C11 C12 118.3(5) . . . . ? C14 Ir C11 C12 80.6(4) . . . . ? Se2 Ir C11 C12 -103.4(3) . . . . ? Se1 Ir C11 C12 114.1(5) . . . . ? C13 Ir C11 C15 -80.5(4) . . . . ? C12 Ir C11 C15 -118.3(5) . . . . ? C14 Ir C11 C15 -37.7(3) . . . . ? Se2 Ir C11 C15 138.3(3) . . . . ? Se1 Ir C11 C15 -4.2(8) . . . . ? C13 Ir C11 C16 160.5(7) . . . . ? C12 Ir C11 C16 122.7(8) . . . . ? C15 Ir C11 C16 -119.0(8) . . . . ? C14 Ir C11 C16 -156.7(7) . . . . ? Se2 Ir C11 C16 19.4(7) . . . . ? Se1 Ir C11 C16 -123.2(6) . . . . ? C15 C11 C12 C13 -1.0(7) . . . . ? C16 C11 C12 C13 176.0(6) . . . . ? Ir C11 C12 C13 -61.1(4) . . . . ? C15 C11 C12 C17 -178.9(6) . . . . ? C16 C11 C12 C17 -2.0(11) . . . . ? Ir C11 C12 C17 121.0(7) . . . . ? C15 C11 C12 Ir 60.1(4) . . . . ? C16 C11 C12 Ir -123.0(7) . . . . ? C13 Ir C12 C11 -118.3(5) . . . . ? C15 Ir C12 C11 -37.4(4) . . . . ? C14 Ir C12 C11 -80.5(4) . . . . ? Se2 Ir C12 C11 86.4(3) . . . . ? Se1 Ir C12 C11 -149.3(3) . . . . ? C15 Ir C12 C13 80.9(4) . . . . ? C11 Ir C12 C13 118.3(5) . . . . ? C14 Ir C12 C13 37.8(3) . . . . ? Se2 Ir C12 C13 -155.3(3) . . . . ? Se1 Ir C12 C13 -30.9(5) . . . . ? C13 Ir C12 C17 119.6(8) . . . . ? C15 Ir C12 C17 -159.5(7) . . . . ? C11 Ir C12 C17 -122.1(8) . . . . ? C14 Ir C12 C17 157.4(7) . . . . ? Se2 Ir C12 C17 -35.7(7) . . . . ? Se1 Ir C12 C17 88.7(7) . . . . ? C11 C12 C13 C14 -0.9(7) . . . . ? C17 C12 C13 C14 177.1(6) . . . . ? Ir C12 C13 C14 -63.0(4) . . . . ? C11 C12 C13 C18 -177.5(6) . . . . ? C17 C12 C13 C18 0.4(10) . . . . ? Ir C12 C13 C18 120.3(6) . . . . ? C11 C12 C13 Ir 62.1(4) . . . . ? C17 C12 C13 Ir -119.9(6) . . . . ? C12 Ir C13 C14 117.2(5) . . . . ? C15 Ir C13 C14 37.6(4) . . . . ? C11 Ir C13 C14 80.3(4) . . . . ? Se2 Ir C13 C14 156.3(3) . . . . ? Se1 Ir C13 C14 -80.7(4) . . . . ? C15 Ir C13 C12 -79.6(4) . . . . ? C11 Ir C13 C12 -36.9(3) . . . . ? C14 Ir C13 C12 -117.2(5) . . . . ? Se2 Ir C13 C12 39.1(5) . . . . ? Se1 Ir C13 C12 162.1(3) . . . . ? C12 Ir C13 C18 -120.8(7) . . . . ? C15 Ir C13 C18 159.7(7) . . . . ? C11 Ir C13 C18 -157.6(7) . . . . ? C14 Ir C13 C18 122.0(8) . . . . ? Se2 Ir C13 C18 -81.7(7) . . . . ? Se1 Ir C13 C18 41.3(6) . . . . ? C12 C13 C14 C15 2.4(6) . . . . ? C18 C13 C14 C15 179.0(6) . . . . ? Ir C13 C14 C15 -59.6(4) . . . . ? C12 C13 C14 C19 -177.9(6) . . . . ? C18 C13 C14 C19 -1.3(10) . . . . ? Ir C13 C14 C19 120.1(7) . . . . ? C12 C13 C14 Ir 62.0(4) . . . . ? C18 C13 C14 Ir -121.4(7) . . . . ? C12 Ir C14 C13 -38.3(4) . . . . ? C15 Ir C14 C13 -118.0(5) . . . . ? C11 Ir C14 C13 -80.6(4) . . . . ? Se2 Ir C14 C13 -95.9(7) . . . . ? Se1 Ir C14 C13 109.6(3) . . . . ? C13 Ir C14 C15 118.0(5) . . . . ? C12 Ir C14 C15 79.7(4) . . . . ? C11 Ir C14 C15 37.4(3) . . . . ? Se2 Ir C14 C15 22.1(8) . . . . ? Se1 Ir C14 C15 -132.4(3) . . . . ? C13 Ir C14 C19 -121.6(7) . . . . ? C12 Ir C14 C19 -159.9(7) . . . . ? C15 Ir C14 C19 120.4(7) . . . . ? C11 Ir C14 C19 157.8(7) . . . . ? Se2 Ir C14 C19 142.5(5) . . . . ? Se1 Ir C14 C19 -12.0(6) . . . . ? C12 C11 C15 C14 2.5(7) . . . . ? C16 C11 C15 C14 -174.6(6) . . . . ? Ir C11 C15 C14 62.6(4) . . . . ? C12 C11 C15 C20 179.1(6) . . . . ? C16 C11 C15 C20 2.1(10) . . . . ? Ir C11 C15 C20 -120.8(7) . . . . ? C12 C11 C15 Ir -60.1(4) . . . . ? C16 C11 C15 Ir 122.8(6) . . . . ? C13 C14 C15 C11 -3.0(6) . . . . ? C19 C14 C15 C11 177.3(6) . . . . ? Ir C14 C15 C11 -62.5(4) . . . . ? C13 C14 C15 C20 -179.6(6) . . . . ? C19 C14 C15 C20 0.6(10) . . . . ? Ir C14 C15 C20 120.9(7) . . . . ? C13 C14 C15 Ir 59.5(4) . . . . ? C19 C14 C15 Ir -120.2(6) . . . . ? C13 Ir C15 C11 80.5(4) . . . . ? C12 Ir C15 C11 37.1(4) . . . . ? C14 Ir C15 C11 118.0(5) . . . . ? Se2 Ir C15 C11 -55.1(4) . . . . ? Se1 Ir C15 C11 178.4(3) . . . . ? C13 Ir C15 C14 -37.4(3) . . . . ? C12 Ir C15 C14 -80.9(4) . . . . ? C11 Ir C15 C14 -118.0(5) . . . . ? Se2 Ir C15 C14 -173.0(2) . . . . ? Se1 Ir C15 C14 60.5(3) . . . . ? C13 Ir C15 C20 -158.5(7) . . . . ? C12 Ir C15 C20 158.0(7) . . . . ? C11 Ir C15 C20 121.0(8) . . . . ? C14 Ir C15 C20 -121.1(8) . . . . ? Se2 Ir C15 C20 65.9(7) . . . . ? Se1 Ir C15 C20 -60.6(7) . . . . ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 2.076 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.145 data_hy27c _database_code_CSD 156010 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H33 B10 Ir O4 Se2' _chemical_formula_weight 795.68 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' 'B' 'B' 0.0013 0.0007 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0320(9) _cell_length_b 11.8963(11) _cell_length_c 12.7022(11) _cell_angle_alpha 67.680(5) _cell_angle_beta 70.311(6) _cell_angle_gamma 71.103(8) _cell_volume 1414.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 50 _cell_measurement_theta_min 5.76 _cell_measurement_theta_max 13.71 _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.868 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 760 _exptl_absorpt_coefficient_mu 7.318 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3097 _exptl_absorpt_correction_T_max 0.7814 _exptl_absorpt_process_details Psi-scans _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5439 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.01 _reflns_number_total 4661 _reflns_number_gt 3843 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0724P)^2^+8.8821P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4661 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0430 _refine_ls_wR_factor_ref 0.1275 _refine_ls_wR_factor_gt 0.1092 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.015 _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 Ir Ir 0.64210(3) 0.13257(3) 0.16387(3) 0.04181(15) Uani 1 1 d . . . Se1 Se 0.63995(8) 0.35640(8) 0.09502(8) 0.0383(2) Uani 1 1 d . . . Se2 Se 0.65228(11) 0.11047(9) 0.36075(9) 0.0516(3) Uani 1 1 d . . . O1 O 0.6628(7) 0.4653(7) -0.1614(7) 0.0623(19) Uani 1 1 d . . . O2 O 0.8557(8) 0.4753(8) -0.2948(7) 0.067(2) Uani 1 1 d . . . O3 O 0.9050(10) -0.1160(7) 0.2227(10) 0.094(3) Uani 1 1 d . . . O4 O 0.9979(9) 0.0061(8) 0.2520(8) 0.078(2) Uani 1 1 d . . . C1 C 0.7028(9) 0.3753(8) 0.2134(8) 0.042(2) Uani 1 1 d . . . C2 C 0.7290(9) 0.2483(8) 0.3274(8) 0.043(2) Uani 1 1 d . . . B3 B 0.8602(10) 0.2810(10) 0.2055(10) 0.047(3) Uani 1 1 d . . . B4 B 0.8295(11) 0.4520(11) 0.1573(11) 0.051(3) Uani 1 1 d . . . HB4 H 0.8629 0.5051 0.0648 0.07(3) Uiso 1 1 calc R . . B5 B 0.6766(12) 0.5093(11) 0.2461(11) 0.050(3) Uani 1 1 d . . . HB5 H 0.6110 0.5984 0.2108 0.060 Uiso 1 1 calc R . . B6 B 0.6121(11) 0.3814(10) 0.3493(10) 0.048(3) Uani 1 1 d . . . HB6 H 0.5051 0.3870 0.3803 0.058 Uiso 1 1 calc R . . B7 B 0.6923(12) 0.4583(12) 0.3914(11) 0.053(3) Uani 1 1 d . . . HB7 H 0.6380 0.5137 0.4522 0.064 Uiso 1 1 calc R . . B8 B 0.7255(11) 0.2921(11) 0.4398(10) 0.050(3) Uani 1 1 d . . . HB8 H 0.6912 0.2399 0.5324 0.060 Uiso 1 1 calc R . . B9 B 0.8812(12) 0.2324(12) 0.3518(12) 0.058(3) Uani 1 1 d . . . HB9 H 0.9478 0.1436 0.3864 0.070 Uiso 1 1 calc R . . B10 B 0.9407(12) 0.3601(12) 0.2469(11) 0.055(3) Uani 1 1 d . . . HB10 H 1.0477 0.3533 0.2124 0.066 Uiso 1 1 calc R . . B11 B 0.8279(12) 0.5012(12) 0.2706(12) 0.057(3) Uani 1 1 d . . . HB11 H 0.8613 0.5857 0.2531 0.068 Uiso 1 1 calc R . . B12 B 0.8592(12) 0.3656(12) 0.3892(11) 0.054(3) Uani 1 1 d . . . HB12 H 0.9131 0.3628 0.4492 0.065 Uiso 1 1 calc R . . C3 C 0.8976(9) 0.2237(9) 0.0994(9) 0.048(2) Uani 1 1 d . . . H3A H 0.9930 0.2119 0.0645 0.057 Uiso 1 1 calc R . . C4 C 0.8242(8) 0.3194(9) 0.0089(9) 0.045(2) Uani 1 1 d . . . C5 C 0.8657(10) 0.3544(9) -0.1057(10) 0.053(2) Uani 1 1 d . . . H5A H 0.9544 0.3249 -0.1379 0.063 Uiso 1 1 calc R . . C6 C 0.7819(10) 0.4377(9) -0.1879(9) 0.048(2) Uani 1 1 d . . . C7 C 0.7892(15) 0.5596(14) -0.3864(11) 0.088(4) Uani 1 1 d . . . H7A H 0.8536 0.5796 -0.4596 0.132 Uiso 1 1 calc R . . H7B H 0.7398 0.6347 -0.3665 0.132 Uiso 1 1 calc R . . H7C H 0.7302 0.5202 -0.3937 0.132 Uiso 1 1 calc R . . C8 C 0.8531(9) 0.1036(9) 0.1207(9) 0.049(2) Uani 1 1 d . . . H8A H 0.8840 0.0881 0.0445 0.058 Uiso 1 1 calc R . . C9 C 0.9199(12) -0.0120(12) 0.2030(11) 0.071(3) Uani 1 1 d . . . C10 C 1.037(2) -0.112(2) 0.3439(18) 0.172(11) Uani 1 1 d . . . H10A H 1.0943 -0.1001 0.3796 0.258 Uiso 1 1 calc R . . H10B H 1.0823 -0.1773 0.3087 0.258 Uiso 1 1 calc R . . H10C H 0.9593 -0.1333 0.4025 0.258 Uiso 1 1 calc R . . C11 C 0.6390(10) -0.0086(9) 0.0920(10) 0.053(2) Uani 1 1 d . . . C12 C 0.5808(11) 0.1137(10) 0.0237(8) 0.052(2) Uani 1 1 d . . . C13 C 0.4634(9) 0.1618(8) 0.1066(9) 0.046(2) Uani 1 1 d . . . C14 C 0.4519(10) 0.0725(9) 0.2193(9) 0.048(2) Uani 1 1 d . . . C15 C 0.5627(11) -0.0306(9) 0.2121(10) 0.059(3) Uani 1 1 d . . . C16 C 0.7535(12) -0.0969(11) 0.0411(12) 0.072(3) Uani 1 1 d . . . H16A H 0.7220 -0.1470 0.0165 0.108 Uiso 1 1 calc R . . H16B H 0.8019 -0.1499 0.0992 0.108 Uiso 1 1 calc R . . H16C H 0.8104 -0.0507 -0.0253 0.108 Uiso 1 1 calc R . . C17 C 0.6209(14) 0.1679(12) -0.1048(10) 0.072(3) Uani 1 1 d . . . H17A H 0.5762 0.1415 -0.1413 0.107 Uiso 1 1 calc R . . H17B H 0.7147 0.1402 -0.1316 0.107 Uiso 1 1 calc R . . H17C H 0.5980 0.2572 -0.1251 0.107 Uiso 1 1 calc R . . C18 C 0.3687(12) 0.2840(10) 0.0704(11) 0.063(3) Uani 1 1 d . . . H18A H 0.2992 0.2710 0.0500 0.094 Uiso 1 1 calc R . . H18B H 0.4147 0.3403 0.0038 0.094 Uiso 1 1 calc R . . H18C H 0.3316 0.3191 0.1342 0.094 Uiso 1 1 calc R . . C19 C 0.3422(11) 0.0826(11) 0.3248(10) 0.066(3) Uani 1 1 d . . . H19A H 0.2727 0.0497 0.3261 0.098 Uiso 1 1 calc R . . H19B H 0.3087 0.1686 0.3222 0.098 Uiso 1 1 calc R . . H19C H 0.3742 0.0360 0.3942 0.098 Uiso 1 1 calc R . . C20 C 0.5874(13) -0.1503(10) 0.3111(11) 0.068(3) Uani 1 1 d . . . H20A H 0.5413 -0.2074 0.3133 0.101 Uiso 1 1 calc R . . H20B H 0.5562 -0.1320 0.3844 0.101 Uiso 1 1 calc R . . H20C H 0.6804 -0.1872 0.2983 0.101 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 Ir 0.0460(2) 0.0327(2) 0.0407(2) -0.01261(15) -0.00482(15) -0.00542(14) Se1 0.0353(4) 0.0347(4) 0.0408(5) -0.0116(4) -0.0076(4) -0.0042(3) Se2 0.0653(6) 0.0472(5) 0.0386(5) -0.0075(4) -0.0076(5) -0.0200(5) O1 0.052(4) 0.074(5) 0.056(5) -0.024(4) -0.011(4) -0.006(4) O2 0.063(5) 0.089(6) 0.045(4) -0.009(4) -0.016(4) -0.024(4) O3 0.087(6) 0.037(4) 0.141(10) -0.004(5) -0.042(6) -0.004(4) O4 0.091(6) 0.057(5) 0.066(5) -0.007(4) -0.034(5) 0.011(4) C1 0.038(5) 0.042(5) 0.044(5) -0.017(4) -0.004(4) -0.007(4) C2 0.042(5) 0.041(5) 0.039(5) -0.011(4) -0.007(4) -0.005(4) B3 0.039(5) 0.041(6) 0.052(7) -0.006(5) -0.013(5) -0.004(4) B4 0.045(6) 0.045(6) 0.060(7) -0.019(5) -0.008(5) -0.010(5) B5 0.055(6) 0.043(6) 0.053(7) -0.013(5) -0.018(5) -0.009(5) B6 0.050(6) 0.049(6) 0.041(6) -0.018(5) -0.002(5) -0.010(5) B7 0.050(6) 0.058(7) 0.057(7) -0.027(6) -0.020(6) -0.001(5) B8 0.053(6) 0.062(7) 0.035(6) -0.016(5) -0.010(5) -0.014(5) B9 0.050(7) 0.059(7) 0.062(8) -0.019(6) -0.016(6) -0.004(5) B10 0.045(6) 0.062(7) 0.053(7) -0.016(6) -0.010(5) -0.008(5) B11 0.054(7) 0.059(7) 0.062(8) -0.027(6) -0.009(6) -0.014(6) B12 0.053(7) 0.069(8) 0.051(7) -0.030(6) -0.019(6) -0.004(6) C3 0.030(4) 0.055(6) 0.050(6) -0.015(5) -0.010(4) -0.001(4) C4 0.034(4) 0.044(5) 0.054(6) -0.013(4) -0.010(4) -0.006(4) C5 0.042(5) 0.046(5) 0.058(7) -0.012(5) -0.005(5) -0.006(4) C6 0.050(6) 0.046(5) 0.050(6) -0.019(4) -0.004(5) -0.019(4) C7 0.107(11) 0.105(11) 0.048(7) -0.007(7) -0.030(7) -0.025(9) C8 0.045(5) 0.041(5) 0.049(6) -0.017(4) -0.006(4) 0.002(4) C9 0.058(7) 0.069(8) 0.058(7) -0.016(6) -0.007(6) 0.011(6) C10 0.17(2) 0.16(2) 0.105(15) -0.016(14) -0.065(15) 0.073(16) C11 0.059(6) 0.045(5) 0.057(6) -0.024(5) -0.010(5) -0.006(5) C12 0.072(7) 0.057(6) 0.033(5) -0.018(4) -0.011(5) -0.019(5) C13 0.044(5) 0.039(5) 0.053(6) -0.017(4) -0.007(4) -0.009(4) C14 0.051(5) 0.047(5) 0.052(6) -0.020(5) -0.010(4) -0.013(4) C15 0.075(7) 0.034(5) 0.058(7) -0.006(5) -0.008(6) -0.016(5) C16 0.072(7) 0.062(7) 0.083(9) -0.044(7) 0.006(6) -0.015(6) C17 0.094(9) 0.076(8) 0.045(6) -0.021(6) -0.005(6) -0.029(7) C18 0.071(7) 0.048(6) 0.070(7) -0.018(5) -0.029(6) -0.003(5) C19 0.065(7) 0.066(7) 0.056(7) -0.022(6) 0.004(5) -0.017(6) C20 0.084(8) 0.042(6) 0.066(8) -0.008(5) -0.017(6) -0.012(5) _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 Ir C8 2.145(9) . ? Ir C15 2.179(10) . ? Ir C13 2.206(9) . ? Ir C11 2.208(10) . ? Ir C12 2.211(9) . ? Ir C14 2.236(9) . ? Ir Se2 2.4508(11) . ? Ir Se1 2.4617(9) . ? Se1 C4 1.952(9) . ? Se1 C1 1.962(9) . ? Se2 C2 1.928(9) . ? O1 C6 1.205(12) . ? O2 C6 1.318(12) . ? O2 C7 1.453(14) . ? O3 C9 1.221(16) . ? O4 C9 1.326(16) . ? O4 C10 1.488(19) . ? C1 C2 1.674(13) . ? C1 B6 1.695(14) . ? C1 B5 1.708(14) . ? C1 B4 1.719(14) . ? C1 B3 1.729(13) . ? C2 B8 1.681(14) . ? C2 B6 1.737(14) . ? C2 B3 1.744(14) . ? C2 B9 1.747(15) . ? B3 C3 1.609(15) . ? B3 B10 1.784(17) . ? B3 B9 1.798(17) . ? B3 B4 1.837(16) . ? B4 B11 1.742(17) . ? B4 B10 1.767(17) . ? B4 B5 1.771(16) . ? B5 B6 1.760(16) . ? B5 B7 1.761(17) . ? B5 B11 1.765(16) . ? B6 B7 1.765(16) . ? B6 B8 1.787(16) . ? B7 B8 1.783(17) . ? B7 B11 1.790(18) . ? B7 B12 1.810(16) . ? B8 B12 1.767(17) . ? B8 B9 1.795(17) . ? B9 B10 1.741(18) . ? B9 B12 1.743(17) . ? B10 B12 1.742(17) . ? B10 B11 1.799(17) . ? B11 B12 1.770(19) . ? C3 C4 1.520(13) . ? C3 C8 1.558(14) . ? C4 C5 1.310(14) . ? C5 C6 1.483(15) . ? C8 C9 1.516(15) . ? C11 C15 1.441(15) . ? C11 C12 1.447(14) . ? C11 C16 1.492(14) . ? C12 C13 1.473(14) . ? C12 C17 1.475(14) . ? C13 C14 1.416(14) . ? C13 C18 1.500(14) . ? C14 C15 1.430(14) . ? C14 C19 1.487(14) . ? C15 C20 1.518(15) . ? 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 C8 Ir C15 116.8(4) . . ? C8 Ir C13 147.9(4) . . ? C15 Ir C13 63.1(4) . . ? C8 Ir C11 96.1(4) . . ? C15 Ir C11 38.4(4) . . ? C13 Ir C11 63.5(4) . . ? C8 Ir C12 109.8(4) . . ? C15 Ir C12 64.5(4) . . ? C13 Ir C12 39.0(4) . . ? C11 Ir C12 38.2(4) . . ? C8 Ir C14 154.5(4) . . ? C15 Ir C14 37.8(4) . . ? C13 Ir C14 37.2(4) . . ? C11 Ir C14 63.4(4) . . ? C12 Ir C14 64.2(4) . . ? C8 Ir Se2 85.2(3) . . ? C15 Ir Se2 97.2(3) . . ? C13 Ir Se2 126.8(3) . . ? C11 Ir Se2 129.9(3) . . ? C12 Ir Se2 160.0(3) . . ? C14 Ir Se2 96.5(3) . . ? C8 Ir Se1 85.7(2) . . ? C15 Ir Se1 156.2(3) . . ? C13 Ir Se1 93.8(2) . . ? C11 Ir Se1 138.0(3) . . ? C12 Ir Se1 101.8(3) . . ? C14 Ir Se1 119.5(3) . . ? Se2 Ir Se1 92.16(3) . . ? C4 Se1 C1 87.8(4) . . ? C4 Se1 Ir 89.3(3) . . ? C1 Se1 Ir 103.1(3) . . ? C2 Se2 Ir 100.9(3) . . ? C6 O2 C7 117.7(9) . . ? C9 O4 C10 108.5(14) . . ? C2 C1 B6 62.1(6) . . ? C2 C1 B5 111.8(7) . . ? B6 C1 B5 62.3(6) . . ? C2 C1 B4 112.1(7) . . ? B6 C1 B4 114.2(8) . . ? B5 C1 B4 62.2(6) . . ? C2 C1 B3 61.6(6) . . ? B6 C1 B3 115.9(8) . . ? B5 C1 B3 116.4(7) . . ? B4 C1 B3 64.4(6) . . ? C2 C1 Se1 116.5(6) . . ? B6 C1 Se1 125.9(6) . . ? B5 C1 Se1 127.0(7) . . ? B4 C1 Se1 114.7(6) . . ? B3 C1 Se1 105.0(6) . . ? C1 C2 B8 109.2(7) . . ? C1 C2 B6 59.5(6) . . ? B8 C2 B6 63.0(6) . . ? C1 C2 B3 60.8(5) . . ? B8 C2 B3 114.3(8) . . ? B6 C2 B3 113.0(7) . . ? C1 C2 B9 108.9(7) . . ? B8 C2 B9 63.1(7) . . ? B6 C2 B9 114.3(8) . . ? B3 C2 B9 62.0(7) . . ? C1 C2 Se2 119.5(6) . . ? B8 C2 Se2 118.7(7) . . ? B6 C2 Se2 113.2(6) . . ? B3 C2 Se2 120.7(6) . . ? B9 C2 Se2 124.2(7) . . ? C3 B3 C1 108.5(8) . . ? C3 B3 C2 121.9(8) . . ? C1 B3 C2 57.6(5) . . ? C3 B3 B10 134.2(9) . . ? C1 B3 B10 102.3(8) . . ? C2 B3 B10 103.1(8) . . ? C3 B3 B9 138.8(9) . . ? C1 B3 B9 104.2(8) . . ? C2 B3 B9 59.1(6) . . ? B10 B3 B9 58.1(7) . . ? C3 B3 B4 113.3(8) . . ? C1 B3 B4 57.5(5) . . ? C2 B3 B4 103.5(7) . . ? B10 B3 B4 58.4(6) . . ? B9 B3 B4 105.2(8) . . ? C1 B4 B11 104.8(8) . . ? C1 B4 B10 103.4(8) . . ? B11 B4 B10 61.7(7) . . ? C1 B4 B5 58.6(6) . . ? B11 B4 B5 60.3(7) . . ? B10 B4 B5 108.9(9) . . ? C1 B4 B3 58.1(6) . . ? B11 B4 B3 109.3(9) . . ? B10 B4 B3 59.3(6) . . ? B5 B4 B3 108.1(8) . . ? C1 B5 B6 58.5(6) . . ? C1 B5 B7 104.7(8) . . ? B6 B5 B7 60.2(7) . . ? C1 B5 B11 104.3(8) . . ? B6 B5 B11 108.7(9) . . ? B7 B5 B11 61.0(7) . . ? C1 B5 B4 59.2(6) . . ? B6 B5 B4 108.5(8) . . ? B7 B5 B4 108.3(8) . . ? B11 B5 B4 59.0(7) . . ? C1 B6 C2 58.4(6) . . ? C1 B6 B5 59.2(6) . . ? C2 B6 B5 106.4(8) . . ? C1 B6 B7 105.1(8) . . ? C2 B6 B7 105.0(8) . . ? B5 B6 B7 59.9(7) . . ? C1 B6 B8 103.5(8) . . ? C2 B6 B8 57.0(6) . . ? B5 B6 B8 107.5(8) . . ? B7 B6 B8 60.2(7) . . ? B5 B7 B6 59.9(6) . . ? B5 B7 B8 107.7(8) . . ? B6 B7 B8 60.5(6) . . ? B5 B7 B11 59.6(7) . . ? B6 B7 B11 107.4(8) . . ? B8 B7 B11 106.6(8) . . ? B5 B7 B12 106.2(8) . . ? B6 B7 B12 106.8(8) . . ? B8 B7 B12 58.9(7) . . ? B11 B7 B12 58.9(7) . . ? C2 B8 B12 105.3(8) . . ? C2 B8 B7 106.7(8) . . ? B12 B8 B7 61.3(7) . . ? C2 B8 B6 60.0(6) . . ? B12 B8 B6 107.8(8) . . ? B7 B8 B6 59.3(6) . . ? C2 B8 B9 60.2(6) . . ? B12 B8 B9 58.6(6) . . ? B7 B8 B9 109.2(9) . . ? B6 B8 B9 109.6(8) . . ? B10 B9 B12 60.0(7) . . ? B10 B9 C2 104.8(8) . . ? B12 B9 C2 103.5(8) . . ? B10 B9 B8 107.3(9) . . ? B12 B9 B8 59.9(7) . . ? C2 B9 B8 56.6(6) . . ? B10 B9 B3 60.5(7) . . ? B12 B9 B3 108.1(9) . . ? C2 B9 B3 58.9(6) . . ? B8 B9 B3 106.4(8) . . ? B9 B10 B12 60.0(7) . . ? B9 B10 B4 110.8(8) . . ? B12 B10 B4 107.1(8) . . ? B9 B10 B3 61.3(7) . . ? B12 B10 B3 108.8(8) . . ? B4 B10 B3 62.3(6) . . ? B9 B10 B11 109.1(9) . . ? B12 B10 B11 60.0(7) . . ? B4 B10 B11 58.5(7) . . ? B3 B10 B11 109.1(8) . . ? B4 B11 B5 60.7(7) . . ? B4 B11 B12 107.0(9) . . ? B5 B11 B12 107.8(9) . . ? B4 B11 B7 108.3(8) . . ? B5 B11 B7 59.4(7) . . ? B12 B11 B7 61.1(7) . . ? B4 B11 B10 59.9(7) . . ? B5 B11 B10 107.8(8) . . ? B12 B11 B10 58.4(7) . . ? B7 B11 B10 107.8(9) . . ? B9 B12 B10 59.9(7) . . ? B9 B12 B8 61.5(7) . . ? B10 B12 B8 108.5(8) . . ? B9 B12 B11 110.4(9) . . ? B10 B12 B11 61.6(7) . . ? B8 B12 B11 108.2(8) . . ? B9 B12 B7 110.3(8) . . ? B10 B12 B7 109.4(9) . . ? B8 B12 B7 59.8(7) . . ? B11 B12 B7 60.0(7) . . ? C4 C3 C8 101.9(7) . . ? C4 C3 B3 106.4(8) . . ? C8 C3 B3 119.8(8) . . ? C5 C4 C3 128.7(9) . . ? C5 C4 Se1 124.6(7) . . ? C3 C4 Se1 105.5(6) . . ? C4 C5 C6 124.9(9) . . ? O1 C6 O2 124.6(10) . . ? O1 C6 C5 124.9(9) . . ? O2 C6 C5 110.4(8) . . ? C9 C8 C3 113.7(9) . . ? C9 C8 Ir 114.2(7) . . ? C3 C8 Ir 112.1(6) . . ? O3 C9 O4 121.4(11) . . ? O3 C9 C8 122.8(13) . . ? O4 C9 C8 115.8(11) . . ? C15 C11 C12 108.5(9) . . ? C15 C11 C16 127.4(10) . . ? C12 C11 C16 124.0(10) . . ? C15 C11 Ir 69.7(5) . . ? C12 C11 Ir 71.0(5) . . ? C16 C11 Ir 128.1(8) . . ? C11 C12 C13 105.4(8) . . ? C11 C12 C17 125.9(10) . . ? C13 C12 C17 128.1(10) . . ? C11 C12 Ir 70.8(5) . . ? C13 C12 Ir 70.3(5) . . ? C17 C12 Ir 130.1(8) . . ? C14 C13 C12 109.7(8) . . ? C14 C13 C18 127.0(9) . . ? C12 C13 C18 123.1(9) . . ? C14 C13 Ir 72.6(6) . . ? C12 C13 Ir 70.7(5) . . ? C18 C13 Ir 126.2(7) . . ? C13 C14 C15 107.5(9) . . ? C13 C14 C19 126.1(9) . . ? C15 C14 C19 126.3(10) . . ? C13 C14 Ir 70.3(5) . . ? C15 C14 Ir 68.9(6) . . ? C19 C14 Ir 127.7(7) . . ? C14 C15 C11 108.8(9) . . ? C14 C15 C20 125.7(10) . . ? C11 C15 C20 125.2(10) . . ? C14 C15 Ir 73.3(5) . . ? C11 C15 Ir 71.9(6) . . ? C20 C15 Ir 126.2(8) . . ? 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 C8 Ir Se1 C4 19.7(4) . . . . ? C15 Ir Se1 C4 -141.8(8) . . . . ? C13 Ir Se1 C4 -128.1(4) . . . . ? C11 Ir Se1 C4 -74.6(5) . . . . ? C12 Ir Se1 C4 -89.6(4) . . . . ? C14 Ir Se1 C4 -156.5(4) . . . . ? Se2 Ir Se1 C4 104.8(3) . . . . ? C8 Ir Se1 C1 -67.9(4) . . . . ? C15 Ir Se1 C1 130.6(8) . . . . ? C13 Ir Se1 C1 144.2(4) . . . . ? C11 Ir Se1 C1 -162.2(5) . . . . ? C12 Ir Se1 C1 -177.2(4) . . . . ? C14 Ir Se1 C1 115.9(4) . . . . ? Se2 Ir Se1 C1 17.2(3) . . . . ? C8 Ir Se2 C2 61.4(4) . . . . ? C15 Ir Se2 C2 177.8(4) . . . . ? C13 Ir Se2 C2 -120.5(4) . . . . ? C11 Ir Se2 C2 155.3(4) . . . . ? C12 Ir Se2 C2 -158.9(9) . . . . ? C14 Ir Se2 C2 -144.2(4) . . . . ? Se1 Ir Se2 C2 -24.2(3) . . . . ? C4 Se1 C1 C2 -93.0(6) . . . . ? Ir Se1 C1 C2 -4.2(6) . . . . ? C4 Se1 C1 B6 -166.4(8) . . . . ? Ir Se1 C1 B6 -77.6(8) . . . . ? C4 Se1 C1 B5 113.6(8) . . . . ? Ir Se1 C1 B5 -157.6(7) . . . . ? C4 Se1 C1 B4 40.8(7) . . . . ? Ir Se1 C1 B4 129.6(6) . . . . ? C4 Se1 C1 B3 -27.5(6) . . . . ? Ir Se1 C1 B3 61.2(6) . . . . ? B6 C1 C2 B8 -40.4(7) . . . . ? B5 C1 C2 B8 -1.5(10) . . . . ? B4 C1 C2 B8 66.2(9) . . . . ? B3 C1 C2 B8 107.7(8) . . . . ? Se1 C1 C2 B8 -158.8(6) . . . . ? B5 C1 C2 B6 38.9(7) . . . . ? B4 C1 C2 B6 106.6(8) . . . . ? B3 C1 C2 B6 148.1(8) . . . . ? Se1 C1 C2 B6 -118.5(7) . . . . ? B6 C1 C2 B3 -148.1(8) . . . . ? B5 C1 C2 B3 -109.2(8) . . . . ? B4 C1 C2 B3 -41.5(7) . . . . ? Se1 C1 C2 B3 93.4(7) . . . . ? B6 C1 C2 B9 -107.6(8) . . . . ? B5 C1 C2 B9 -68.8(9) . . . . ? B4 C1 C2 B9 -1.1(10) . . . . ? B3 C1 C2 B9 40.4(8) . . . . ? Se1 C1 C2 B9 133.9(7) . . . . ? B6 C1 C2 Se2 101.1(7) . . . . ? B5 C1 C2 Se2 139.9(7) . . . . ? B4 C1 C2 Se2 -152.3(6) . . . . ? B3 C1 C2 Se2 -110.8(7) . . . . ? Se1 C1 C2 Se2 -17.4(9) . . . . ? Ir Se2 C2 C1 28.8(6) . . . . ? Ir Se2 C2 B8 166.6(6) . . . . ? Ir Se2 C2 B6 95.8(6) . . . . ? Ir Se2 C2 B3 -42.7(7) . . . . ? Ir Se2 C2 B9 -117.9(8) . . . . ? C2 C1 B3 C3 116.6(9) . . . . ? B6 C1 B3 C3 147.9(8) . . . . ? B5 C1 B3 C3 -141.8(8) . . . . ? B4 C1 B3 C3 -106.3(9) . . . . ? Se1 C1 B3 C3 4.2(9) . . . . ? B6 C1 B3 C2 31.3(7) . . . . ? B5 C1 B3 C2 101.7(9) . . . . ? B4 C1 B3 C2 137.1(8) . . . . ? Se1 C1 B3 C2 -112.3(6) . . . . ? C2 C1 B3 B10 -97.8(8) . . . . ? B6 C1 B3 B10 -66.5(9) . . . . ? B5 C1 B3 B10 3.8(11) . . . . ? B4 C1 B3 B10 39.2(7) . . . . ? Se1 C1 B3 B10 149.8(6) . . . . ? C2 C1 B3 B9 -38.0(7) . . . . ? B6 C1 B3 B9 -6.7(10) . . . . ? B5 C1 B3 B9 63.7(10) . . . . ? B4 C1 B3 B9 99.1(9) . . . . ? Se1 C1 B3 B9 -150.3(7) . . . . ? C2 C1 B3 B4 -137.1(8) . . . . ? B6 C1 B3 B4 -105.8(9) . . . . ? B5 C1 B3 B4 -35.4(8) . . . . ? Se1 C1 B3 B4 110.6(7) . . . . ? C1 C2 B3 C3 -92.7(9) . . . . ? B8 C2 B3 C3 168.0(8) . . . . ? B6 C2 B3 C3 -122.4(9) . . . . ? B9 C2 B3 C3 131.3(10) . . . . ? Se2 C2 B3 C3 16.2(12) . . . . ? B8 C2 B3 C1 -99.3(8) . . . . ? B6 C2 B3 C1 -29.7(7) . . . . ? B9 C2 B3 C1 -136.0(8) . . . . ? Se2 C2 B3 C1 108.9(7) . . . . ? C1 C2 B3 B10 96.4(8) . . . . ? B8 C2 B3 B10 -2.9(10) . . . . ? B6 C2 B3 B10 66.7(9) . . . . ? B9 C2 B3 B10 -39.6(8) . . . . ? Se2 C2 B3 B10 -154.7(7) . . . . ? C1 C2 B3 B9 136.0(8) . . . . ? B8 C2 B3 B9 36.7(8) . . . . ? B6 C2 B3 B9 106.3(9) . . . . ? Se2 C2 B3 B9 -115.1(8) . . . . ? C1 C2 B3 B4 36.2(6) . . . . ? B8 C2 B3 B4 -63.0(10) . . . . ? B6 C2 B3 B4 6.6(10) . . . . ? B9 C2 B3 B4 -99.8(9) . . . . ? Se2 C2 B3 B4 145.1(7) . . . . ? C2 C1 B4 B11 -63.4(9) . . . . ? B6 C1 B4 B11 4.7(11) . . . . ? B5 C1 B4 B11 40.4(8) . . . . ? B3 C1 B4 B11 -103.7(9) . . . . ? Se1 C1 B4 B11 160.8(7) . . . . ? C2 C1 B4 B10 0.4(10) . . . . ? B6 C1 B4 B10 68.5(10) . . . . ? B5 C1 B4 B10 104.2(9) . . . . ? B3 C1 B4 B10 -39.9(7) . . . . ? Se1 C1 B4 B10 -135.4(7) . . . . ? C2 C1 B4 B5 -103.8(8) . . . . ? B6 C1 B4 B5 -35.7(8) . . . . ? B3 C1 B4 B5 -144.1(8) . . . . ? Se1 C1 B4 B5 120.4(7) . . . . ? C2 C1 B4 B3 40.3(7) . . . . ? B6 C1 B4 B3 108.4(9) . . . . ? B5 C1 B4 B3 144.1(8) . . . . ? Se1 C1 B4 B3 -95.5(7) . . . . ? C3 B3 B4 C1 97.8(8) . . . . ? C2 B3 B4 C1 -36.3(7) . . . . ? B10 B3 B4 C1 -133.5(8) . . . . ? B9 B3 B4 C1 -97.5(8) . . . . ? C3 B3 B4 B11 -166.4(8) . . . . ? C1 B3 B4 B11 95.8(9) . . . . ? C2 B3 B4 B11 59.6(9) . . . . ? B10 B3 B4 B11 -37.6(8) . . . . ? B9 B3 B4 B11 -1.6(10) . . . . ? C3 B3 B4 B10 -128.8(9) . . . . ? C1 B3 B4 B10 133.5(8) . . . . ? C2 B3 B4 B10 97.2(8) . . . . ? B9 B3 B4 B10 36.0(7) . . . . ? C3 B3 B4 B5 129.5(9) . . . . ? C1 B3 B4 B5 31.8(7) . . . . ? C2 B3 B4 B5 -4.5(10) . . . . ? B10 B3 B4 B5 -101.7(9) . . . . ? B9 B3 B4 B5 -65.7(9) . . . . ? C2 C1 B5 B6 -38.8(7) . . . . ? B4 C1 B5 B6 -143.1(8) . . . . ? B3 C1 B5 B6 -106.9(9) . . . . ? Se1 C1 B5 B6 115.7(8) . . . . ? C2 C1 B5 B7 1.5(10) . . . . ? B6 C1 B5 B7 40.2(7) . . . . ? B4 C1 B5 B7 -102.8(9) . . . . ? B3 C1 B5 B7 -66.6(10) . . . . ? Se1 C1 B5 B7 155.9(7) . . . . ? C2 C1 B5 B11 64.7(10) . . . . ? B6 C1 B5 B11 103.5(9) . . . . ? B4 C1 B5 B11 -39.6(8) . . . . ? B3 C1 B5 B11 -3.4(11) . . . . ? Se1 C1 B5 B11 -140.9(7) . . . . ? C2 C1 B5 B4 104.3(8) . . . . ? B6 C1 B5 B4 143.1(8) . . . . ? B3 C1 B5 B4 36.2(8) . . . . ? Se1 C1 B5 B4 -101.3(9) . . . . ? B11 B4 B5 C1 -133.9(9) . . . . ? B10 B4 B5 C1 -94.5(8) . . . . ? B3 B4 B5 C1 -31.6(7) . . . . ? C1 B4 B5 B6 32.7(7) . . . . ? B11 B4 B5 B6 -101.2(9) . . . . ? B10 B4 B5 B6 -61.8(10) . . . . ? B3 B4 B5 B6 1.1(11) . . . . ? C1 B4 B5 B7 96.5(8) . . . . ? B11 B4 B5 B7 -37.4(8) . . . . ? B10 B4 B5 B7 2.0(11) . . . . ? B3 B4 B5 B7 64.9(10) . . . . ? C1 B4 B5 B11 133.9(9) . . . . ? B10 B4 B5 B11 39.4(8) . . . . ? B3 B4 B5 B11 102.3(9) . . . . ? B5 C1 B6 C2 -138.8(8) . . . . ? B4 C1 B6 C2 -103.2(8) . . . . ? B3 C1 B6 C2 -31.1(7) . . . . ? Se1 C1 B6 C2 103.9(8) . . . . ? C2 C1 B6 B5 138.8(8) . . . . ? B4 C1 B6 B5 35.7(8) . . . . ? B3 C1 B6 B5 107.7(8) . . . . ? Se1 C1 B6 B5 -117.3(8) . . . . ? C2 C1 B6 B7 98.6(8) . . . . ? B5 C1 B6 B7 -40.2(7) . . . . ? B4 C1 B6 B7 -4.6(10) . . . . ? B3 C1 B6 B7 67.5(10) . . . . ? Se1 C1 B6 B7 -157.5(7) . . . . ? C2 C1 B6 B8 36.3(7) . . . . ? B5 C1 B6 B8 -102.6(8) . . . . ? B4 C1 B6 B8 -66.9(9) . . . . ? B3 C1 B6 B8 5.1(10) . . . . ? Se1 C1 B6 B8 140.2(7) . . . . ? B8 C2 B6 C1 136.7(8) . . . . ? B3 C2 B6 C1 30.1(7) . . . . ? B9 C2 B6 C1 98.5(8) . . . . ? Se2 C2 B6 C1 -111.7(7) . . . . ? C1 C2 B6 B5 -36.1(7) . . . . ? B8 C2 B6 B5 100.5(9) . . . . ? B3 C2 B6 B5 -6.1(11) . . . . ? B9 C2 B6 B5 62.3(10) . . . . ? Se2 C2 B6 B5 -147.8(6) . . . . ? C1 C2 B6 B7 -98.7(8) . . . . ? B8 C2 B6 B7 38.0(8) . . . . ? B3 C2 B6 B7 -68.6(10) . . . . ? B9 C2 B6 B7 -0.2(11) . . . . ? Se2 C2 B6 B7 149.6(7) . . . . ? C1 C2 B6 B8 -136.7(8) . . . . ? B3 C2 B6 B8 -106.6(9) . . . . ? B9 C2 B6 B8 -38.2(8) . . . . ? Se2 C2 B6 B8 111.6(7) . . . . ? B7 B5 B6 C1 -133.9(8) . . . . ? B11 B5 B6 C1 -95.6(9) . . . . ? B4 B5 B6 C1 -33.0(7) . . . . ? C1 B5 B6 C2 35.8(7) . . . . ? B7 B5 B6 C2 -98.2(9) . . . . ? B11 B5 B6 C2 -59.8(10) . . . . ? B4 B5 B6 C2 2.8(11) . . . . ? C1 B5 B6 B7 133.9(8) . . . . ? B11 B5 B6 B7 38.3(8) . . . . ? B4 B5 B6 B7 101.0(9) . . . . ? C1 B5 B6 B8 95.6(8) . . . . ? B7 B5 B6 B8 -38.4(8) . . . . ? B11 B5 B6 B8 0.0(11) . . . . ? B4 B5 B6 B8 62.6(10) . . . . ? C1 B5 B7 B6 -39.4(7) . . . . ? B11 B5 B7 B6 -137.8(8) . . . . ? B4 B5 B7 B6 -101.3(8) . . . . ? C1 B5 B7 B8 -0.9(10) . . . . ? B6 B5 B7 B8 38.5(8) . . . . ? B11 B5 B7 B8 -99.3(9) . . . . ? B4 B5 B7 B8 -62.8(10) . . . . ? C1 B5 B7 B11 98.4(8) . . . . ? B6 B5 B7 B11 137.8(8) . . . . ? B4 B5 B7 B11 36.5(8) . . . . ? C1 B5 B7 B12 60.9(10) . . . . ? B6 B5 B7 B12 100.3(9) . . . . ? B11 B5 B7 B12 -37.4(8) . . . . ? B4 B5 B7 B12 -0.9(11) . . . . ? C1 B6 B7 B5 39.9(7) . . . . ? C2 B6 B7 B5 100.5(8) . . . . ? B8 B6 B7 B5 137.0(8) . . . . ? C1 B6 B7 B8 -97.2(8) . . . . ? C2 B6 B7 B8 -36.5(7) . . . . ? B5 B6 B7 B8 -137.0(8) . . . . ? C1 B6 B7 B11 2.5(10) . . . . ? C2 B6 B7 B11 63.1(10) . . . . ? B5 B6 B7 B11 -37.4(8) . . . . ? B8 B6 B7 B11 99.6(9) . . . . ? C1 B6 B7 B12 -59.4(10) . . . . ? C2 B6 B7 B12 1.2(10) . . . . ? B5 B6 B7 B12 -99.3(9) . . . . ? B8 B6 B7 B12 37.7(8) . . . . ? C1 C2 B8 B12 -63.2(9) . . . . ? B6 C2 B8 B12 -102.0(9) . . . . ? B3 C2 B8 B12 2.6(11) . . . . ? B9 C2 B8 B12 38.9(8) . . . . ? Se2 C2 B8 B12 155.0(7) . . . . ? C1 C2 B8 B7 0.9(10) . . . . ? B6 C2 B8 B7 -37.9(7) . . . . ? B3 C2 B8 B7 66.6(10) . . . . ? B9 C2 B8 B7 102.9(9) . . . . ? Se2 C2 B8 B7 -140.9(7) . . . . ? C1 C2 B8 B6 38.8(7) . . . . ? B3 C2 B8 B6 104.6(8) . . . . ? B9 C2 B8 B6 140.8(8) . . . . ? Se2 C2 B8 B6 -103.0(7) . . . . ? C1 C2 B8 B9 -102.1(8) . . . . ? B6 C2 B8 B9 -140.8(8) . . . . ? B3 C2 B8 B9 -36.3(8) . . . . ? Se2 C2 B8 B9 116.2(8) . . . . ? B5 B7 B8 C2 0.0(10) . . . . ? B6 B7 B8 C2 38.3(7) . . . . ? B11 B7 B8 C2 -62.6(10) . . . . ? B12 B7 B8 C2 -98.6(8) . . . . ? B5 B7 B8 B12 98.6(9) . . . . ? B6 B7 B8 B12 136.8(8) . . . . ? B11 B7 B8 B12 35.9(8) . . . . ? B5 B7 B8 B6 -38.2(7) . . . . ? B11 B7 B8 B6 -100.9(9) . . . . ? B12 B7 B8 B6 -136.8(8) . . . . ? B5 B7 B8 B9 63.6(10) . . . . ? B6 B7 B8 B9 101.9(9) . . . . ? B11 B7 B8 B9 1.0(11) . . . . ? B12 B7 B8 B9 -35.0(8) . . . . ? C1 B6 B8 C2 -36.9(7) . . . . ? B5 B6 B8 C2 -98.5(8) . . . . ? B7 B6 B8 C2 -136.8(8) . . . . ? C1 B6 B8 B12 60.8(9) . . . . ? C2 B6 B8 B12 97.7(8) . . . . ? B5 B6 B8 B12 -0.8(10) . . . . ? B7 B6 B8 B12 -39.1(8) . . . . ? C1 B6 B8 B7 99.8(8) . . . . ? C2 B6 B8 B7 136.8(8) . . . . ? B5 B6 B8 B7 38.2(8) . . . . ? C1 B6 B8 B9 -1.4(10) . . . . ? C2 B6 B8 B9 35.6(7) . . . . ? B5 B6 B8 B9 -63.0(10) . . . . ? B7 B6 B8 B9 -101.2(9) . . . . ? C1 C2 B9 B10 1.3(10) . . . . ? B8 C2 B9 B10 -101.2(9) . . . . ? B6 C2 B9 B10 -63.1(11) . . . . ? B3 C2 B9 B10 41.1(8) . . . . ? Se2 C2 B9 B10 150.9(7) . . . . ? C1 C2 B9 B12 63.4(10) . . . . ? B8 C2 B9 B12 -39.1(8) . . . . ? B6 C2 B9 B12 -1.0(11) . . . . ? B3 C2 B9 B12 103.2(9) . . . . ? Se2 C2 B9 B12 -147.0(7) . . . . ? C1 C2 B9 B8 102.5(8) . . . . ? B6 C2 B9 B8 38.1(8) . . . . ? B3 C2 B9 B8 142.4(8) . . . . ? Se2 C2 B9 B8 -107.9(8) . . . . ? C1 C2 B9 B3 -39.9(7) . . . . ? B8 C2 B9 B3 -142.4(8) . . . . ? B6 C2 B9 B3 -104.2(8) . . . . ? Se2 C2 B9 B3 109.8(8) . . . . ? C2 B8 B9 B10 96.6(9) . . . . ? B12 B8 B9 B10 -38.2(8) . . . . ? B7 B8 B9 B10 -2.1(11) . . . . ? B6 B8 B9 B10 61.1(11) . . . . ? C2 B8 B9 B12 134.8(9) . . . . ? B7 B8 B9 B12 36.1(8) . . . . ? B6 B8 B9 B12 99.3(9) . . . . ? B12 B8 B9 C2 -134.8(9) . . . . ? B7 B8 B9 C2 -98.7(8) . . . . ? B6 B8 B9 C2 -35.5(7) . . . . ? C2 B8 B9 B3 33.0(7) . . . . ? B12 B8 B9 B3 -101.8(9) . . . . ? B7 B8 B9 B3 -65.7(10) . . . . ? B6 B8 B9 B3 -2.4(11) . . . . ? C3 B3 B9 B10 122.4(13) . . . . ? C1 B3 B9 B10 -95.8(8) . . . . ? C2 B3 B9 B10 -133.0(8) . . . . ? B4 B3 B9 B10 -36.1(7) . . . . ? C3 B3 B9 B12 160.3(11) . . . . ? C1 B3 B9 B12 -57.9(10) . . . . ? C2 B3 B9 B12 -95.1(9) . . . . ? B10 B3 B9 B12 37.9(8) . . . . ? B4 B3 B9 B12 1.8(10) . . . . ? C3 B3 B9 C2 -104.5(13) . . . . ? C1 B3 B9 C2 37.3(7) . . . . ? B10 B3 B9 C2 133.0(8) . . . . ? B4 B3 B9 C2 96.9(7) . . . . ? C3 B3 B9 B8 -136.7(12) . . . . ? C1 B3 B9 B8 5.1(10) . . . . ? C2 B3 B9 B8 -32.1(7) . . . . ? B10 B3 B9 B8 100.9(9) . . . . ? B4 B3 B9 B8 64.8(9) . . . . ? C2 B9 B10 B12 97.3(9) . . . . ? B8 B9 B10 B12 38.2(8) . . . . ? B3 B9 B10 B12 137.6(8) . . . . ? B12 B9 B10 B4 -98.3(9) . . . . ? C2 B9 B10 B4 -1.1(12) . . . . ? B8 B9 B10 B4 -60.2(11) . . . . ? B3 B9 B10 B4 39.3(8) . . . . ? B12 B9 B10 B3 -137.6(8) . . . . ? C2 B9 B10 B3 -40.3(7) . . . . ? B8 B9 B10 B3 -99.4(9) . . . . ? B12 B9 B10 B11 -35.8(8) . . . . ? C2 B9 B10 B11 61.5(11) . . . . ? B8 B9 B10 B11 2.4(12) . . . . ? B3 B9 B10 B11 101.8(9) . . . . ? C1 B4 B10 B9 0.5(11) . . . . ? B11 B4 B10 B9 100.3(10) . . . . ? B5 B4 B10 B9 61.5(11) . . . . ? B3 B4 B10 B9 -38.8(8) . . . . ? C1 B4 B10 B12 -63.3(10) . . . . ? B11 B4 B10 B12 36.5(8) . . . . ? B5 B4 B10 B12 -2.3(11) . . . . ? B3 B4 B10 B12 -102.6(9) . . . . ? C1 B4 B10 B3 39.3(7) . . . . ? B11 B4 B10 B3 139.1(9) . . . . ? B5 B4 B10 B3 100.3(8) . . . . ? C1 B4 B10 B11 -99.8(9) . . . . ? B5 B4 B10 B11 -38.8(8) . . . . ? B3 B4 B10 B11 -139.1(9) . . . . ? C3 B3 B10 B9 -129.1(12) . . . . ? C1 B3 B10 B9 99.3(8) . . . . ? C2 B3 B10 B9 40.1(7) . . . . ? B4 B3 B10 B9 138.1(9) . . . . ? C3 B3 B10 B12 -167.2(10) . . . . ? C1 B3 B10 B12 61.2(10) . . . . ? C2 B3 B10 B12 2.0(10) . . . . ? B9 B3 B10 B12 -38.1(8) . . . . ? B4 B3 B10 B12 100.0(9) . . . . ? C3 B3 B10 B4 92.8(12) . . . . ? C1 B3 B10 B4 -38.8(7) . . . . ? C2 B3 B10 B4 -98.0(8) . . . . ? B9 B3 B10 B4 -138.1(9) . . . . ? C3 B3 B10 B11 129.0(11) . . . . ? C1 B3 B10 B11 -2.6(10) . . . . ? C2 B3 B10 B11 -61.8(10) . . . . ? B9 B3 B10 B11 -101.9(10) . . . . ? B4 B3 B10 B11 36.2(8) . . . . ? C1 B4 B11 B5 -39.5(7) . . . . ? B10 B4 B11 B5 -137.0(9) . . . . ? B3 B4 B11 B5 -100.4(8) . . . . ? C1 B4 B11 B12 61.7(10) . . . . ? B10 B4 B11 B12 -35.8(8) . . . . ? B5 B4 B11 B12 101.2(9) . . . . ? B3 B4 B11 B12 0.8(10) . . . . ? C1 B4 B11 B7 -2.8(11) . . . . ? B10 B4 B11 B7 -100.3(9) . . . . ? B5 B4 B11 B7 36.7(8) . . . . ? B3 B4 B11 B7 -63.7(10) . . . . ? C1 B4 B11 B10 97.5(8) . . . . ? B5 B4 B11 B10 137.0(9) . . . . ? B3 B4 B11 B10 36.6(7) . . . . ? C1 B5 B11 B4 39.7(8) . . . . ? B6 B5 B11 B4 100.8(9) . . . . ? B7 B5 B11 B4 138.8(9) . . . . ? C1 B5 B11 B12 -60.2(10) . . . . ? B6 B5 B11 B12 0.8(11) . . . . ? B7 B5 B11 B12 38.8(8) . . . . ? B4 B5 B11 B12 -99.9(9) . . . . ? C1 B5 B11 B7 -99.1(8) . . . . ? B6 B5 B11 B7 -38.0(8) . . . . ? B4 B5 B11 B7 -138.8(9) . . . . ? C1 B5 B11 B10 1.4(11) . . . . ? B6 B5 B11 B10 62.5(11) . . . . ? B7 B5 B11 B10 100.5(10) . . . . ? B4 B5 B11 B10 -38.3(8) . . . . ? B5 B7 B11 B4 -37.3(8) . . . . ? B6 B7 B11 B4 0.2(11) . . . . ? B8 B7 B11 B4 63.8(10) . . . . ? B12 B7 B11 B4 99.7(9) . . . . ? B6 B7 B11 B5 37.5(8) . . . . ? B8 B7 B11 B5 101.1(9) . . . . ? B12 B7 B11 B5 137.0(8) . . . . ? B5 B7 B11 B12 -137.0(8) . . . . ? B6 B7 B11 B12 -99.5(9) . . . . ? B8 B7 B11 B12 -35.9(7) . . . . ? B5 B7 B11 B10 -100.6(9) . . . . ? B6 B7 B11 B10 -63.0(11) . . . . ? B8 B7 B11 B10 0.5(11) . . . . ? B12 B7 B11 B10 36.5(8) . . . . ? B9 B10 B11 B4 -103.2(10) . . . . ? B12 B10 B11 B4 -139.0(9) . . . . ? B3 B10 B11 B4 -37.8(8) . . . . ? B9 B10 B11 B5 -64.5(11) . . . . ? B12 B10 B11 B5 -100.3(9) . . . . ? B4 B10 B11 B5 38.6(8) . . . . ? B3 B10 B11 B5 0.8(12) . . . . ? B9 B10 B11 B12 35.8(8) . . . . ? B4 B10 B11 B12 139.0(9) . . . . ? B3 B10 B11 B12 101.1(9) . . . . ? B9 B10 B11 B7 -1.9(12) . . . . ? B12 B10 B11 B7 -37.6(8) . . . . ? B4 B10 B11 B7 101.3(9) . . . . ? B3 B10 B11 B7 63.5(11) . . . . ? C2 B9 B12 B10 -99.4(9) . . . . ? B8 B9 B12 B10 -137.0(9) . . . . ? B3 B9 B12 B10 -38.1(8) . . . . ? B10 B9 B12 B8 137.0(9) . . . . ? C2 B9 B12 B8 37.5(7) . . . . ? B3 B9 B12 B8 98.8(9) . . . . ? B10 B9 B12 B11 36.8(8) . . . . ? C2 B9 B12 B11 -62.7(11) . . . . ? B8 B9 B12 B11 -100.2(9) . . . . ? B3 B9 B12 B11 -1.4(11) . . . . ? B10 B9 B12 B7 101.2(10) . . . . ? C2 B9 B12 B7 1.8(12) . . . . ? B8 B9 B12 B7 -35.8(9) . . . . ? B3 B9 B12 B7 63.1(11) . . . . ? B4 B10 B12 B9 104.5(9) . . . . ? B3 B10 B12 B9 38.7(8) . . . . ? B11 B10 B12 B9 140.4(9) . . . . ? B9 B10 B12 B8 -39.2(8) . . . . ? B4 B10 B12 B8 65.3(11) . . . . ? B3 B10 B12 B8 -0.6(11) . . . . ? B11 B10 B12 B8 101.1(9) . . . . ? B9 B10 B12 B11 -140.4(9) . . . . ? B4 B10 B12 B11 -35.8(8) . . . . ? B3 B10 B12 B11 -101.7(9) . . . . ? B9 B10 B12 B7 -102.8(9) . . . . ? B4 B10 B12 B7 1.7(12) . . . . ? B3 B10 B12 B7 -64.2(11) . . . . ? B11 B10 B12 B7 37.6(8) . . . . ? C2 B8 B12 B9 -39.7(8) . . . . ? B7 B8 B12 B9 -140.6(9) . . . . ? B6 B8 B12 B9 -102.5(9) . . . . ? C2 B8 B12 B10 -1.1(11) . . . . ? B7 B8 B12 B10 -102.1(9) . . . . ? B6 B8 B12 B10 -64.0(10) . . . . ? B9 B8 B12 B10 38.5(8) . . . . ? C2 B8 B12 B11 64.2(10) . . . . ? B7 B8 B12 B11 -36.8(8) . . . . ? B6 B8 B12 B11 1.4(10) . . . . ? B9 B8 B12 B11 103.8(9) . . . . ? C2 B8 B12 B7 100.9(9) . . . . ? B6 B8 B12 B7 38.1(7) . . . . ? B9 B8 B12 B7 140.6(9) . . . . ? B4 B11 B12 B9 0.3(11) . . . . ? B5 B11 B12 B9 64.3(11) . . . . ? B7 B11 B12 B9 102.3(9) . . . . ? B10 B11 B12 B9 -36.1(8) . . . . ? B4 B11 B12 B10 36.4(8) . . . . ? B5 B11 B12 B10 100.3(9) . . . . ? B7 B11 B12 B10 138.4(9) . . . . ? B4 B11 B12 B8 -65.3(10) . . . . ? B5 B11 B12 B8 -1.4(11) . . . . ? B7 B11 B12 B8 36.7(8) . . . . ? B10 B11 B12 B8 -101.7(9) . . . . ? B4 B11 B12 B7 -102.0(9) . . . . ? B5 B11 B12 B7 -38.0(8) . . . . ? B10 B11 B12 B7 -138.4(9) . . . . ? B5 B7 B12 B9 -64.7(11) . . . . ? B6 B7 B12 B9 -1.9(12) . . . . ? B8 B7 B12 B9 36.5(9) . . . . ? B11 B7 B12 B9 -102.4(10) . . . . ? B5 B7 B12 B10 -0.5(11) . . . . ? B6 B7 B12 B10 62.2(11) . . . . ? B8 B7 B12 B10 100.7(9) . . . . ? B11 B7 B12 B10 -38.3(8) . . . . ? B5 B7 B12 B8 -101.2(8) . . . . ? B6 B7 B12 B8 -38.4(8) . . . . ? B11 B7 B12 B8 -138.9(8) . . . . ? B5 B7 B12 B11 37.8(8) . . . . ? B6 B7 B12 B11 100.5(9) . . . . ? B8 B7 B12 B11 138.9(8) . . . . ? C1 B3 C3 C4 30.1(10) . . . . ? C2 B3 C3 C4 92.9(10) . . . . ? B10 B3 C3 C4 -99.5(12) . . . . ? B9 B3 C3 C4 170.9(11) . . . . ? B4 B3 C3 C4 -31.7(10) . . . . ? C1 B3 C3 C8 -84.5(10) . . . . ? C2 B3 C3 C8 -21.7(13) . . . . ? B10 B3 C3 C8 145.9(10) . . . . ? B9 B3 C3 C8 56.3(15) . . . . ? B4 B3 C3 C8 -146.3(8) . . . . ? C8 C3 C4 C5 -94.2(11) . . . . ? B3 C3 C4 C5 139.6(10) . . . . ? C8 C3 C4 Se1 74.0(7) . . . . ? B3 C3 C4 Se1 -52.3(8) . . . . ? C1 Se1 C4 C5 -143.5(9) . . . . ? Ir Se1 C4 C5 113.4(9) . . . . ? C1 Se1 C4 C3 47.7(6) . . . . ? Ir Se1 C4 C3 -55.4(6) . . . . ? C3 C4 C5 C6 172.3(9) . . . . ? Se1 C4 C5 C6 6.2(15) . . . . ? C7 O2 C6 O1 2.4(16) . . . . ? C7 O2 C6 C5 -179.0(10) . . . . ? C4 C5 C6 O1 -13.8(16) . . . . ? C4 C5 C6 O2 167.7(10) . . . . ? C4 C3 C8 C9 176.0(8) . . . . ? B3 C3 C8 C9 -67.1(11) . . . . ? C4 C3 C8 Ir -52.7(8) . . . . ? B3 C3 C8 Ir 64.3(10) . . . . ? C15 Ir C8 C9 -43.5(10) . . . . ? C13 Ir C8 C9 -125.0(9) . . . . ? C11 Ir C8 C9 -77.5(9) . . . . ? C12 Ir C8 C9 -114.2(8) . . . . ? C14 Ir C8 C9 -43.0(14) . . . . ? Se2 Ir C8 C9 52.2(8) . . . . ? Se1 Ir C8 C9 144.7(8) . . . . ? C15 Ir C8 C3 -174.6(6) . . . . ? C13 Ir C8 C3 104.0(8) . . . . ? C11 Ir C8 C3 151.5(7) . . . . ? C12 Ir C8 C3 114.7(7) . . . . ? C14 Ir C8 C3 -174.0(7) . . . . ? Se2 Ir C8 C3 -78.9(7) . . . . ? Se1 Ir C8 C3 13.7(6) . . . . ? C10 O4 C9 O3 -10.1(17) . . . . ? C10 O4 C9 C8 170.8(12) . . . . ? C3 C8 C9 O3 -174.1(11) . . . . ? Ir C8 C9 O3 55.6(14) . . . . ? C3 C8 C9 O4 5.0(14) . . . . ? Ir C8 C9 O4 -125.3(9) . . . . ? C8 Ir C11 C15 126.5(7) . . . . ? C13 Ir C11 C15 -79.4(7) . . . . ? C12 Ir C11 C15 -119.0(9) . . . . ? C14 Ir C11 C15 -37.7(6) . . . . ? Se2 Ir C11 C15 37.7(7) . . . . ? Se1 Ir C11 C15 -143.1(5) . . . . ? C8 Ir C11 C12 -114.5(6) . . . . ? C15 Ir C11 C12 119.0(9) . . . . ? C13 Ir C11 C12 39.5(6) . . . . ? C14 Ir C11 C12 81.3(6) . . . . ? Se2 Ir C11 C12 156.6(5) . . . . ? Se1 Ir C11 C12 -24.2(8) . . . . ? C8 Ir C11 C16 4.2(11) . . . . ? C15 Ir C11 C16 -122.3(13) . . . . ? C13 Ir C11 C16 158.3(12) . . . . ? C12 Ir C11 C16 118.8(13) . . . . ? C14 Ir C11 C16 -160.0(12) . . . . ? Se2 Ir C11 C16 -84.6(11) . . . . ? Se1 Ir C11 C16 94.6(11) . . . . ? C15 C11 C12 C13 -2.4(11) . . . . ? C16 C11 C12 C13 174.0(10) . . . . ? Ir C11 C12 C13 -62.3(6) . . . . ? C15 C11 C12 C17 -174.0(10) . . . . ? C16 C11 C12 C17 2.4(17) . . . . ? Ir C11 C12 C17 126.1(11) . . . . ? C15 C11 C12 Ir 59.9(7) . . . . ? C16 C11 C12 Ir -123.7(10) . . . . ? C8 Ir C12 C11 74.0(6) . . . . ? C15 Ir C12 C11 -37.0(6) . . . . ? C13 Ir C12 C11 -115.0(8) . . . . ? C14 Ir C12 C11 -79.1(6) . . . . ? Se2 Ir C12 C11 -62.8(11) . . . . ? Se1 Ir C12 C11 163.7(5) . . . . ? C8 Ir C12 C13 -170.9(5) . . . . ? C15 Ir C12 C13 78.1(6) . . . . ? C11 Ir C12 C13 115.0(8) . . . . ? C14 Ir C12 C13 36.0(5) . . . . ? Se2 Ir C12 C13 52.2(11) . . . . ? Se1 Ir C12 C13 -81.3(5) . . . . ? C8 Ir C12 C17 -47.2(11) . . . . ? C15 Ir C12 C17 -158.2(12) . . . . ? C13 Ir C12 C17 123.7(13) . . . . ? C11 Ir C12 C17 -121.3(13) . . . . ? C14 Ir C12 C17 159.7(12) . . . . ? Se2 Ir C12 C17 176.0(7) . . . . ? Se1 Ir C12 C17 42.5(11) . . . . ? C11 C12 C13 C14 0.1(11) . . . . ? C17 C12 C13 C14 171.5(10) . . . . ? Ir C12 C13 C14 -62.5(7) . . . . ? C11 C12 C13 C18 -176.2(9) . . . . ? C17 C12 C13 C18 -4.8(16) . . . . ? Ir C12 C13 C18 121.2(9) . . . . ? C11 C12 C13 Ir 62.5(6) . . . . ? C17 C12 C13 Ir -126.0(11) . . . . ? C8 Ir C13 C14 135.2(7) . . . . ? C15 Ir C13 C14 37.0(6) . . . . ? C11 Ir C13 C14 80.2(6) . . . . ? C12 Ir C13 C14 118.9(8) . . . . ? Se2 Ir C13 C14 -41.3(6) . . . . ? Se1 Ir C13 C14 -136.8(5) . . . . ? C8 Ir C13 C12 16.2(9) . . . . ? C15 Ir C13 C12 -81.9(6) . . . . ? C11 Ir C13 C12 -38.8(6) . . . . ? C14 Ir C13 C12 -118.9(8) . . . . ? Se2 Ir C13 C12 -160.3(5) . . . . ? Se1 Ir C13 C12 104.2(5) . . . . ? C8 Ir C13 C18 -101.3(10) . . . . ? C15 Ir C13 C18 160.6(10) . . . . ? C11 Ir C13 C18 -156.3(10) . . . . ? C12 Ir C13 C18 -117.5(11) . . . . ? C14 Ir C13 C18 123.6(11) . . . . ? Se2 Ir C13 C18 82.3(9) . . . . ? Se1 Ir C13 C18 -13.3(9) . . . . ? C12 C13 C14 C15 2.2(11) . . . . ? C18 C13 C14 C15 178.4(10) . . . . ? Ir C13 C14 C15 -59.1(7) . . . . ? C12 C13 C14 C19 -175.9(9) . . . . ? C18 C13 C14 C19 0.2(16) . . . . ? Ir C13 C14 C19 122.8(10) . . . . ? C12 C13 C14 Ir 61.3(7) . . . . ? C18 C13 C14 Ir -122.6(10) . . . . ? C8 Ir C14 C13 -119.5(9) . . . . ? C15 Ir C14 C13 -118.8(9) . . . . ? C11 Ir C14 C13 -80.5(6) . . . . ? C12 Ir C14 C13 -37.7(6) . . . . ? Se2 Ir C14 C13 147.9(5) . . . . ? Se1 Ir C14 C13 51.6(6) . . . . ? C8 Ir C14 C15 -0.8(12) . . . . ? C13 Ir C14 C15 118.8(9) . . . . ? C11 Ir C14 C15 38.3(6) . . . . ? C12 Ir C14 C15 81.1(7) . . . . ? Se2 Ir C14 C15 -93.4(6) . . . . ? Se1 Ir C14 C15 170.4(5) . . . . ? C8 Ir C14 C19 119.6(11) . . . . ? C15 Ir C14 C19 120.3(12) . . . . ? C13 Ir C14 C19 -120.9(12) . . . . ? C11 Ir C14 C19 158.6(11) . . . . ? C12 Ir C14 C19 -158.6(11) . . . . ? Se2 Ir C14 C19 26.9(10) . . . . ? Se1 Ir C14 C19 -69.3(10) . . . . ? C13 C14 C15 C11 -3.7(12) . . . . ? C19 C14 C15 C11 174.4(10) . . . . ? Ir C14 C15 C11 -63.6(7) . . . . ? C13 C14 C15 C20 -177.1(10) . . . . ? C19 C14 C15 C20 1.0(18) . . . . ? Ir C14 C15 C20 123.0(12) . . . . ? C13 C14 C15 Ir 59.9(7) . . . . ? C19 C14 C15 Ir -122.0(10) . . . . ? C12 C11 C15 C14 3.8(12) . . . . ? C16 C11 C15 C14 -172.4(10) . . . . ? Ir C11 C15 C14 64.5(7) . . . . ? C12 C11 C15 C20 177.2(11) . . . . ? C16 C11 C15 C20 1.0(18) . . . . ? Ir C11 C15 C20 -122.1(12) . . . . ? C12 C11 C15 Ir -60.7(7) . . . . ? C16 C11 C15 Ir 123.1(11) . . . . ? C8 Ir C15 C14 179.6(6) . . . . ? C13 Ir C15 C14 -36.4(6) . . . . ? C11 Ir C15 C14 -116.8(9) . . . . ? C12 Ir C15 C14 -80.0(7) . . . . ? Se2 Ir C15 C14 91.4(6) . . . . ? Se1 Ir C15 C14 -21.1(12) . . . . ? C8 Ir C15 C11 -63.5(7) . . . . ? C13 Ir C15 C11 80.4(7) . . . . ? C12 Ir C15 C11 36.8(6) . . . . ? C14 Ir C15 C11 116.8(9) . . . . ? Se2 Ir C15 C11 -151.8(6) . . . . ? Se1 Ir C15 C11 95.8(9) . . . . ? C8 Ir C15 C20 57.3(11) . . . . ? C13 Ir C15 C20 -158.7(11) . . . . ? C11 Ir C15 C20 120.8(12) . . . . ? C12 Ir C15 C20 157.7(11) . . . . ? C14 Ir C15 C20 -122.3(13) . . . . ? Se2 Ir C15 C20 -31.0(10) . . . . ? Se1 Ir C15 C20 -143.4(8) . . . . ? _diffrn_measured_fraction_theta_max 0.934 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.934 _refine_diff_density_max 1.420 _refine_diff_density_min -2.585 _refine_diff_density_rms 0.173 data_hy28c _database_code_CSD 156011 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H33 B10 Ir O4 S2' _chemical_formula_weight 701.88 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' 'B' 'B' 0.0013 0.0007 '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' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.6695(16) _cell_length_b 16.3827(14) _cell_length_c 14.6531(15) _cell_angle_alpha 90.00 _cell_angle_beta 93.620(8) _cell_angle_gamma 90.00 _cell_volume 2795.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 50 _cell_measurement_theta_min 5.85 _cell_measurement_theta_max 12.87 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.668 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 4.952 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2031 _exptl_absorpt_correction_T_max 0.2841 _exptl_absorpt_process_details Psi-scans _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13245 _diffrn_reflns_av_R_equivalents 0.0440 _diffrn_reflns_av_sigmaI/netI 0.0502 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 27.50 _reflns_number_total 6396 _reflns_number_gt 4676 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0737P)^2^+4.7847P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00053(18) _refine_ls_extinction_expression 'Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6396 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0690 _refine_ls_R_factor_gt 0.0436 _refine_ls_wR_factor_ref 0.1284 _refine_ls_wR_factor_gt 0.1115 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _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 Ir Ir 0.66999(2) 0.145550(15) 0.351110(17) 0.03536(11) Uani 1 1 d . . . S1 S 0.59930(17) -0.02517(12) 0.23500(13) 0.0491(4) Uani 1 1 d . . . S2 S 0.67384(18) 0.16187(12) 0.18756(13) 0.0472(4) Uani 1 1 d . . . O1 O 0.3873(5) 0.0687(5) 0.4463(5) 0.0779(19) Uani 1 1 d . . . O2 O 0.3258(5) 0.1658(4) 0.3471(5) 0.0651(16) Uani 1 1 d . . . O3 O 0.8153(7) -0.1542(4) -0.0068(5) 0.081(2) Uani 1 1 d . . . O4 O 0.6863(6) -0.1655(5) -0.1262(5) 0.078(2) Uani 1 1 d . . . C1 C 0.7468(6) -0.0061(4) 0.2268(4) 0.0372(14) Uani 1 1 d . . . C2 C 0.7841(6) 0.0872(4) 0.1859(5) 0.0409(15) Uani 1 1 d . . . B3 B 0.8023(6) 0.0699(5) 0.3004(5) 0.0387(16) Uani 1 1 d . . . B4 B 0.8424(8) -0.0380(6) 0.3080(6) 0.049(2) Uani 1 1 d . . . HB4 H 0.8225 -0.0747 0.3679 0.059 Uiso 1 1 calc R . . B5 B 0.8350(8) -0.0787(6) 0.1936(6) 0.048(2) Uani 1 1 d . . . HB5 H 0.8097 -0.1423 0.1792 0.058 Uiso 1 1 calc R . . B6 B 0.7902(8) 0.0013(5) 0.1145(6) 0.0451(19) Uani 1 1 d . . . B7 B 0.9000(8) 0.0774(6) 0.1227(6) 0.054(2) Uani 1 1 d . . . HB7 H 0.9164 0.1154 0.0630 0.065 Uiso 1 1 calc R . . B8 B 0.9120(7) 0.1165(6) 0.2361(6) 0.050(2) Uani 1 1 d . . . HB8 H 0.9389 0.1800 0.2493 0.060 Uiso 1 1 calc R . . B9 B 0.9509(7) 0.0370(6) 0.3144(7) 0.052(2) Uani 1 1 d . . . HB9 H 1.0019 0.0483 0.3789 0.062 Uiso 1 1 calc R . . B10 B 0.9686(8) -0.0531(7) 0.2478(7) 0.063(3) Uani 1 1 d . . . HB10 H 1.0318 -0.1003 0.2690 0.076 Uiso 1 1 calc R . . B11 B 0.9383(8) -0.0291(6) 0.1300(6) 0.051(2) Uani 1 1 d . . . HB11 H 0.9816 -0.0603 0.0753 0.061 Uiso 1 1 calc R . . B12 B 1.0120(8) 0.0429(7) 0.2049(7) 0.060(2) Uani 1 1 d . . . HB12 H 1.1030 0.0580 0.1984 0.072 Uiso 1 1 calc R . . C3 C 0.5765(6) 0.0363(4) 0.3352(5) 0.0403(15) Uani 1 1 d . . . H3A H 0.5678 0.0055 0.3916 0.048 Uiso 1 1 calc R . . C4 C 0.4965(6) 0.1015(5) 0.3186(5) 0.0469(17) Uani 1 1 d . . . H4A H 0.4721 0.1076 0.2538 0.056 Uiso 1 1 calc R . . C5 C 0.4002(6) 0.1093(5) 0.3794(5) 0.0497(18) Uani 1 1 d . . . C6 C 0.2200(8) 0.1704(8) 0.3906(8) 0.085(3) Uani 1 1 d . . . H6A H 0.1729 0.2126 0.3624 0.128 Uiso 1 1 calc R . . H6B H 0.2352 0.1826 0.4543 0.128 Uiso 1 1 calc R . . H6C H 0.1806 0.1190 0.3844 0.128 Uiso 1 1 calc R . . C7 C 0.6956(8) 0.0007(5) 0.0340(5) 0.0523(19) Uani 1 1 d . . . H7A H 0.6461 0.0451 0.0341 0.063 Uiso 1 1 calc R . . C8 C 0.6720(7) -0.0513(6) -0.0351(5) 0.058(2) Uani 1 1 d . . . H8A H 0.6105 -0.0384 -0.0761 0.070 Uiso 1 1 calc R . . C9 C 0.7355(8) -0.1277(6) -0.0519(5) 0.056(2) Uani 1 1 d . . . C10 C 0.7402(13) -0.2405(7) -0.1495(8) 0.105(4) Uani 1 1 d . . . H10A H 0.7016 -0.2628 -0.2036 0.158 Uiso 1 1 calc R . . H10B H 0.7360 -0.2785 -0.1000 0.158 Uiso 1 1 calc R . . H10C H 0.8192 -0.2304 -0.1604 0.158 Uiso 1 1 calc R . . C11 C 0.7160(7) 0.2754(4) 0.3968(5) 0.0486(18) Uani 1 1 d . . . C12 C 0.8056(6) 0.2225(5) 0.4264(6) 0.053(2) Uani 1 1 d . . . C13 C 0.7627(8) 0.1645(5) 0.4869(6) 0.057(2) Uani 1 1 d . . . C14 C 0.6443(7) 0.1830(5) 0.4954(5) 0.0473(18) Uani 1 1 d . . . C15 C 0.6166(6) 0.2536(5) 0.4380(5) 0.0443(16) Uani 1 1 d . . . C16 C 0.7267(12) 0.3478(5) 0.3335(7) 0.081(3) Uani 1 1 d . . . H16A H 0.7474 0.3955 0.3688 0.122 Uiso 1 1 calc R . . H16B H 0.6546 0.3569 0.2998 0.122 Uiso 1 1 calc R . . H16C H 0.7849 0.3368 0.2917 0.122 Uiso 1 1 calc R . . C17 C 0.9319(8) 0.2392(7) 0.4165(9) 0.095(4) Uani 1 1 d . . . H17A H 0.9599 0.2760 0.4639 0.143 Uiso 1 1 calc R . . H17B H 0.9418 0.2634 0.3579 0.143 Uiso 1 1 calc R . . H17C H 0.9740 0.1889 0.4216 0.143 Uiso 1 1 calc R . . C18 C 0.8283(11) 0.1016(8) 0.5431(7) 0.099(4) Uani 1 1 d . . . H18A H 0.8596 0.1260 0.5988 0.148 Uiso 1 1 calc R . . H18B H 0.8897 0.0806 0.5093 0.148 Uiso 1 1 calc R . . H18C H 0.7778 0.0578 0.5573 0.148 Uiso 1 1 calc R . . C19 C 0.5708(11) 0.1472(6) 0.5672(6) 0.078(3) Uani 1 1 d . . . H19A H 0.5804 0.1788 0.6223 0.117 Uiso 1 1 calc R . . H19B H 0.5940 0.0918 0.5797 0.117 Uiso 1 1 calc R . . H19C H 0.4917 0.1481 0.5451 0.117 Uiso 1 1 calc R . . C20 C 0.5055(8) 0.3002(6) 0.4365(8) 0.075(3) Uani 1 1 d . . . H20A H 0.5112 0.3423 0.4822 0.112 Uiso 1 1 calc R . . H20B H 0.4442 0.2636 0.4492 0.112 Uiso 1 1 calc R . . H20C H 0.4903 0.3243 0.3774 0.112 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 Ir 0.03480(15) 0.03422(16) 0.03709(16) -0.00300(11) 0.00257(9) 0.00061(11) S1 0.0484(10) 0.0456(10) 0.0536(11) -0.0134(9) 0.0062(8) -0.0074(8) S2 0.0581(11) 0.0432(10) 0.0404(9) 0.0029(7) 0.0031(8) 0.0131(8) O1 0.061(4) 0.105(6) 0.069(4) 0.013(4) 0.020(3) 0.006(4) O2 0.040(3) 0.079(4) 0.077(4) -0.005(3) 0.013(3) 0.005(3) O3 0.105(6) 0.071(5) 0.066(4) -0.009(3) -0.018(4) 0.029(4) O4 0.097(5) 0.077(5) 0.058(4) -0.014(3) -0.009(4) 0.017(4) C1 0.041(3) 0.033(3) 0.037(3) 0.001(3) 0.003(3) 0.004(3) C2 0.043(4) 0.038(4) 0.042(4) 0.007(3) 0.007(3) 0.003(3) B3 0.038(4) 0.041(4) 0.038(4) -0.004(3) 0.005(3) -0.002(3) B4 0.057(5) 0.048(5) 0.041(4) 0.004(4) 0.003(4) 0.013(4) B5 0.059(5) 0.047(5) 0.038(4) -0.003(4) 0.005(4) 0.016(4) B6 0.059(5) 0.036(4) 0.041(4) 0.005(3) 0.002(4) 0.009(4) B7 0.062(5) 0.051(5) 0.051(5) 0.003(4) 0.021(4) -0.006(4) B8 0.044(4) 0.053(5) 0.054(5) -0.003(4) 0.019(4) -0.006(4) B9 0.040(4) 0.058(6) 0.056(5) -0.013(4) 0.001(4) 0.012(4) B10 0.052(5) 0.082(7) 0.054(5) -0.019(5) -0.002(4) 0.026(5) B11 0.051(5) 0.054(5) 0.050(5) -0.001(4) 0.012(4) 0.014(4) B12 0.049(5) 0.067(7) 0.063(6) -0.013(5) 0.010(4) 0.005(4) C3 0.040(3) 0.039(4) 0.042(4) -0.004(3) 0.007(3) -0.006(3) C4 0.041(4) 0.057(5) 0.043(4) -0.010(3) 0.003(3) 0.000(3) C5 0.040(4) 0.059(5) 0.050(4) -0.003(4) 0.005(3) -0.004(4) C6 0.038(4) 0.114(9) 0.104(8) -0.021(7) 0.019(5) 0.007(5) C7 0.074(5) 0.043(4) 0.040(4) 0.000(3) 0.001(4) 0.009(4) C8 0.063(5) 0.077(6) 0.034(4) -0.003(4) -0.004(3) 0.017(4) C9 0.073(5) 0.066(5) 0.031(3) 0.002(3) 0.006(4) 0.008(4) C10 0.159(12) 0.064(7) 0.088(8) -0.024(6) -0.023(8) 0.044(8) C11 0.059(4) 0.031(4) 0.055(4) -0.014(3) 0.002(4) -0.006(3) C12 0.037(4) 0.060(5) 0.061(5) -0.030(4) 0.003(3) -0.012(3) C13 0.063(5) 0.058(5) 0.048(4) -0.013(4) -0.008(4) 0.006(4) C14 0.060(4) 0.048(4) 0.035(4) -0.015(3) 0.012(3) -0.019(4) C15 0.043(4) 0.041(4) 0.049(4) -0.018(3) 0.003(3) 0.002(3) C16 0.127(10) 0.050(6) 0.068(6) 0.002(4) 0.021(6) -0.027(6) C17 0.051(5) 0.108(9) 0.127(10) -0.066(8) 0.011(6) -0.020(6) C18 0.120(10) 0.102(9) 0.068(7) -0.009(6) -0.048(7) 0.028(8) C19 0.113(9) 0.080(7) 0.043(4) -0.011(4) 0.025(5) -0.031(6) C20 0.064(6) 0.055(6) 0.104(8) -0.024(5) -0.001(5) 0.010(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 Ir C3 2.102(7) . ? Ir B3 2.149(8) . ? Ir C4 2.174(7) . ? Ir C13 2.226(8) . ? Ir C14 2.240(7) . ? Ir C12 2.256(7) . ? Ir C11 2.285(7) . ? Ir C15 2.290(7) . ? Ir S2 2.4147(19) . ? S1 C1 1.761(7) . ? S1 C3 1.813(7) . ? S2 C2 1.777(7) . ? O1 C5 1.201(10) . ? O2 C5 1.336(10) . ? O2 C6 1.427(10) . ? O3 C9 1.189(10) . ? O4 C9 1.349(10) . ? O4 C10 1.431(12) . ? C1 B4 1.663(10) . ? C1 B5 1.665(10) . ? C1 C2 1.708(9) . ? C1 B3 1.745(10) . ? C1 B6 1.756(10) . ? C2 B8 1.691(11) . ? C2 B7 1.695(11) . ? C2 B3 1.702(10) . ? C2 B6 1.758(11) . ? B3 B8 1.806(11) . ? B3 B9 1.814(11) . ? B3 B4 1.830(12) . ? B4 B9 1.763(14) . ? B4 B10 1.780(13) . ? B4 B5 1.801(12) . ? B5 B10 1.756(14) . ? B5 B11 1.767(13) . ? B5 B6 1.804(12) . ? B6 C7 1.564(11) . ? B6 B7 1.787(13) . ? B6 B11 1.799(12) . ? B7 B8 1.779(13) . ? B7 B11 1.803(14) . ? B7 B12 1.811(15) . ? B8 B12 1.759(13) . ? B8 B9 1.776(14) . ? B9 B10 1.788(13) . ? B9 B12 1.800(14) . ? B10 B12 1.779(17) . ? B10 B11 1.784(14) . ? B11 B12 1.794(14) . ? C3 C4 1.430(10) . ? C4 C5 1.483(10) . ? C7 C8 1.338(11) . ? C8 C9 1.483(12) . ? C11 C15 1.388(10) . ? C11 C12 1.406(11) . ? C11 C16 1.516(12) . ? C12 C13 1.412(12) . ? C12 C17 1.515(11) . ? C13 C14 1.427(12) . ? C13 C18 1.500(13) . ? C14 C15 1.454(11) . ? C14 C19 1.517(11) . ? C15 C20 1.503(11) . ? 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 C3 Ir B3 81.3(3) . . ? C3 Ir C4 39.0(3) . . ? B3 Ir C4 114.4(3) . . ? C3 Ir C13 116.0(3) . . ? B3 Ir C13 94.0(3) . . ? C4 Ir C13 129.5(3) . . ? C3 Ir C14 103.8(3) . . ? B3 Ir C14 128.8(3) . . ? C4 Ir C14 96.9(3) . . ? C13 Ir C14 37.3(3) . . ? C3 Ir C12 150.9(3) . . ? B3 Ir C12 89.7(3) . . ? C4 Ir C12 155.2(3) . . ? C13 Ir C12 36.7(3) . . ? C14 Ir C12 61.1(3) . . ? C3 Ir C11 159.5(3) . . ? B3 Ir C11 118.5(3) . . ? C4 Ir C11 124.9(3) . . ? C13 Ir C11 61.0(3) . . ? C14 Ir C11 60.7(3) . . ? C12 Ir C11 36.1(3) . . ? C3 Ir C15 124.2(3) . . ? B3 Ir C15 149.9(3) . . ? C4 Ir C15 95.5(3) . . ? C13 Ir C15 61.9(3) . . ? C14 Ir C15 37.4(3) . . ? C12 Ir C15 60.2(3) . . ? C11 Ir C15 35.3(3) . . ? C3 Ir S2 91.5(2) . . ? B3 Ir S2 70.2(2) . . ? C4 Ir S2 84.0(2) . . ? C13 Ir S2 146.4(3) . . ? C14 Ir S2 156.7(2) . . ? C12 Ir S2 111.5(2) . . ? C11 Ir S2 99.7(2) . . ? C15 Ir S2 119.3(2) . . ? C1 S1 C3 98.6(3) . . ? C2 S2 Ir 89.8(2) . . ? C5 O2 C6 116.1(8) . . ? C9 O4 C10 114.5(8) . . ? B4 C1 B5 65.5(5) . . ? B4 C1 C2 111.0(6) . . ? B5 C1 C2 111.1(6) . . ? B4 C1 B3 64.9(5) . . ? B5 C1 B3 118.5(6) . . ? C2 C1 B3 59.0(4) . . ? B4 C1 B6 118.1(6) . . ? B5 C1 B6 63.6(5) . . ? C2 C1 B6 60.9(4) . . ? B3 C1 B6 114.3(5) . . ? B4 C1 S1 120.7(5) . . ? B5 C1 S1 121.2(5) . . ? C2 C1 S1 117.1(4) . . ? B3 C1 S1 114.3(4) . . ? B6 C1 S1 114.6(5) . . ? B8 C2 B7 63.4(5) . . ? B8 C2 B3 64.3(5) . . ? B7 C2 B3 118.0(6) . . ? B8 C2 C1 109.8(5) . . ? B7 C2 C1 109.7(5) . . ? B3 C2 C1 61.5(4) . . ? B8 C2 B6 114.8(6) . . ? B7 C2 B6 62.3(5) . . ? B3 C2 B6 116.5(5) . . ? C1 C2 B6 60.9(4) . . ? B8 C2 S2 114.8(5) . . ? B7 C2 S2 132.6(5) . . ? B3 C2 S2 98.5(4) . . ? C1 C2 S2 114.2(4) . . ? B6 C2 S2 128.0(5) . . ? C2 B3 C1 59.4(4) . . ? C2 B3 B8 57.6(5) . . ? C1 B3 B8 103.1(5) . . ? C2 B3 B9 102.7(5) . . ? C1 B3 B9 100.0(5) . . ? B8 B3 B9 58.7(5) . . ? C2 B3 B4 103.7(5) . . ? C1 B3 B4 55.4(4) . . ? B8 B3 B4 104.7(6) . . ? B9 B3 B4 57.8(5) . . ? C2 B3 Ir 101.4(4) . . ? C1 B3 Ir 112.2(4) . . ? B8 B3 Ir 119.0(5) . . ? B9 B3 Ir 146.6(5) . . ? B4 B3 Ir 136.3(5) . . ? C1 B4 B9 105.4(6) . . ? C1 B4 B10 103.2(6) . . ? B9 B4 B10 60.6(6) . . ? C1 B4 B5 57.3(4) . . ? B9 B4 B5 107.5(6) . . ? B10 B4 B5 58.7(5) . . ? C1 B4 B3 59.7(4) . . ? B9 B4 B3 60.6(5) . . ? B10 B4 B3 108.7(7) . . ? B5 B4 B3 107.7(6) . . ? C1 B5 B10 104.2(6) . . ? C1 B5 B11 106.3(6) . . ? B10 B5 B11 60.9(6) . . ? C1 B5 B4 57.2(4) . . ? B10 B5 B4 60.1(5) . . ? B11 B5 B4 109.1(7) . . ? C1 B5 B6 60.7(5) . . ? B10 B5 B6 109.3(7) . . ? B11 B5 B6 60.5(5) . . ? B4 B5 B6 108.9(6) . . ? C7 B6 C2 113.7(6) . . ? C7 B6 C1 118.4(7) . . ? C2 B6 C1 58.2(4) . . ? C7 B6 B7 121.6(7) . . ? C2 B6 B7 57.1(5) . . ? C1 B6 B7 103.5(6) . . ? C7 B6 B11 136.0(7) . . ? C2 B6 B11 102.8(6) . . ? C1 B6 B11 101.2(5) . . ? B7 B6 B11 60.4(5) . . ? C7 B6 B5 129.9(7) . . ? C2 B6 B5 102.7(6) . . ? C1 B6 B5 55.7(4) . . ? B7 B6 B5 106.6(6) . . ? B11 B6 B5 58.7(5) . . ? C2 B7 B8 58.2(5) . . ? C2 B7 B6 60.6(5) . . ? B8 B7 B6 109.1(6) . . ? C2 B7 B11 105.2(6) . . ? B8 B7 B11 106.8(7) . . ? B6 B7 B11 60.2(5) . . ? C2 B7 B12 103.5(6) . . ? B8 B7 B12 58.7(5) . . ? B6 B7 B12 108.1(7) . . ? B11 B7 B12 59.5(6) . . ? C2 B8 B12 105.9(7) . . ? C2 B8 B7 58.4(5) . . ? B12 B8 B7 61.6(6) . . ? C2 B8 B9 104.8(6) . . ? B12 B8 B9 61.2(6) . . ? B7 B8 B9 110.0(7) . . ? C2 B8 B3 58.1(4) . . ? B12 B8 B3 110.4(7) . . ? B7 B8 B3 108.6(6) . . ? B9 B8 B3 60.9(5) . . ? B4 B9 B8 108.9(6) . . ? B4 B9 B10 60.2(5) . . ? B8 B9 B10 106.6(7) . . ? B4 B9 B12 108.2(6) . . ? B8 B9 B12 58.9(5) . . ? B10 B9 B12 59.4(6) . . ? B4 B9 B3 61.5(5) . . ? B8 B9 B3 60.4(5) . . ? B10 B9 B3 109.0(6) . . ? B12 B9 B3 108.2(6) . . ? B5 B10 B12 108.4(7) . . ? B5 B10 B4 61.2(5) . . ? B12 B10 B4 108.4(7) . . ? B5 B10 B11 59.9(5) . . ? B12 B10 B11 60.5(6) . . ? B4 B10 B11 109.2(6) . . ? B5 B10 B9 108.3(6) . . ? B12 B10 B9 60.6(6) . . ? B4 B10 B9 59.2(5) . . ? B11 B10 B9 108.9(7) . . ? B5 B11 B10 59.3(5) . . ? B5 B11 B12 107.2(6) . . ? B10 B11 B12 59.6(6) . . ? B5 B11 B6 60.8(5) . . ? B10 B11 B6 108.2(6) . . ? B12 B11 B6 108.4(6) . . ? B5 B11 B7 107.6(6) . . ? B10 B11 B7 107.7(7) . . ? B12 B11 B7 60.5(6) . . ? B6 B11 B7 59.5(5) . . ? B8 B12 B10 107.8(7) . . ? B8 B12 B11 108.0(7) . . ? B10 B12 B11 59.9(6) . . ? B8 B12 B9 59.8(5) . . ? B10 B12 B9 60.0(5) . . ? B11 B12 B9 108.0(7) . . ? B8 B12 B7 59.7(5) . . ? B10 B12 B7 107.5(7) . . ? B11 B12 B7 60.0(5) . . ? B9 B12 B7 107.4(6) . . ? C4 C3 S1 113.9(5) . . ? C4 C3 Ir 73.2(4) . . ? S1 C3 Ir 117.5(3) . . ? C3 C4 C5 118.3(7) . . ? C3 C4 Ir 67.8(4) . . ? C5 C4 Ir 124.8(5) . . ? O1 C5 O2 124.0(8) . . ? O1 C5 C4 125.6(8) . . ? O2 C5 C4 110.3(7) . . ? C8 C7 B6 132.6(8) . . ? C7 C8 C9 125.5(7) . . ? O3 C9 O4 124.0(9) . . ? O3 C9 C8 126.7(8) . . ? O4 C9 C8 109.3(7) . . ? C15 C11 C12 109.4(7) . . ? C15 C11 C16 124.9(8) . . ? C12 C11 C16 125.7(8) . . ? C15 C11 Ir 72.5(4) . . ? C12 C11 Ir 70.8(4) . . ? C16 C11 Ir 125.1(6) . . ? C11 C12 C13 108.8(7) . . ? C11 C12 C17 124.6(9) . . ? C13 C12 C17 124.6(9) . . ? C11 C12 Ir 73.1(4) . . ? C13 C12 Ir 70.5(4) . . ? C17 C12 Ir 135.3(6) . . ? C12 C13 C14 107.2(7) . . ? C12 C13 C18 128.2(9) . . ? C14 C13 C18 124.2(10) . . ? C12 C13 Ir 72.8(4) . . ? C14 C13 Ir 71.9(4) . . ? C18 C13 Ir 126.7(7) . . ? C13 C14 C15 107.4(7) . . ? C13 C14 C19 124.8(9) . . ? C15 C14 C19 126.5(8) . . ? C13 C14 Ir 70.8(4) . . ? C15 C14 Ir 73.1(4) . . ? C19 C14 Ir 131.6(5) . . ? C11 C15 C14 107.2(6) . . ? C11 C15 C20 127.3(8) . . ? C14 C15 C20 124.9(7) . . ? C11 C15 Ir 72.1(4) . . ? C14 C15 Ir 69.4(4) . . ? C20 C15 Ir 130.5(5) . . ? 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 C3 Ir S2 C2 -77.5(3) . . . . ? B3 Ir S2 C2 2.8(3) . . . . ? C4 Ir S2 C2 -115.8(3) . . . . ? C13 Ir S2 C2 68.8(5) . . . . ? C14 Ir S2 C2 150.8(5) . . . . ? C12 Ir S2 C2 84.2(3) . . . . ? C11 Ir S2 C2 119.7(3) . . . . ? C15 Ir S2 C2 151.2(3) . . . . ? C3 S1 C1 B4 65.3(6) . . . . ? C3 S1 C1 B5 143.5(5) . . . . ? C3 S1 C1 C2 -75.0(5) . . . . ? C3 S1 C1 B3 -8.8(5) . . . . ? C3 S1 C1 B6 -143.6(5) . . . . ? B4 C1 C2 B8 3.4(7) . . . . ? B5 C1 C2 B8 -67.4(7) . . . . ? B3 C1 C2 B8 44.0(5) . . . . ? B6 C1 C2 B8 -108.0(6) . . . . ? S1 C1 C2 B8 147.4(5) . . . . ? B4 C1 C2 B7 71.3(7) . . . . ? B5 C1 C2 B7 0.4(8) . . . . ? B3 C1 C2 B7 111.9(7) . . . . ? B6 C1 C2 B7 -40.1(6) . . . . ? S1 C1 C2 B7 -144.7(6) . . . . ? B4 C1 C2 B3 -40.6(5) . . . . ? B5 C1 C2 B3 -111.4(6) . . . . ? B6 C1 C2 B3 -152.0(6) . . . . ? S1 C1 C2 B3 103.4(5) . . . . ? B4 C1 C2 B6 111.4(6) . . . . ? B5 C1 C2 B6 40.5(6) . . . . ? B3 C1 C2 B6 152.0(6) . . . . ? S1 C1 C2 B6 -104.6(5) . . . . ? B4 C1 C2 S2 -127.1(5) . . . . ? B5 C1 C2 S2 162.0(5) . . . . ? B3 C1 C2 S2 -86.5(5) . . . . ? B6 C1 C2 S2 121.5(6) . . . . ? S1 C1 C2 S2 16.9(7) . . . . ? Ir S2 C2 B8 -68.9(5) . . . . ? Ir S2 C2 B7 -144.6(7) . . . . ? Ir S2 C2 B3 -3.3(4) . . . . ? Ir S2 C2 C1 59.2(4) . . . . ? Ir S2 C2 B6 130.2(6) . . . . ? B8 C2 B3 C1 -133.5(6) . . . . ? B7 C2 B3 C1 -98.4(6) . . . . ? B6 C2 B3 C1 -27.3(5) . . . . ? S2 C2 B3 C1 113.0(4) . . . . ? B7 C2 B3 B8 35.1(6) . . . . ? C1 C2 B3 B8 133.5(6) . . . . ? B6 C2 B3 B8 106.2(7) . . . . ? S2 C2 B3 B8 -113.5(5) . . . . ? B8 C2 B3 B9 -39.3(6) . . . . ? B7 C2 B3 B9 -4.2(8) . . . . ? C1 C2 B3 B9 94.2(6) . . . . ? B6 C2 B3 B9 66.9(7) . . . . ? S2 C2 B3 B9 -152.8(5) . . . . ? B8 C2 B3 B4 -98.9(6) . . . . ? B7 C2 B3 B4 -63.8(8) . . . . ? C1 C2 B3 B4 34.6(5) . . . . ? B6 C2 B3 B4 7.3(8) . . . . ? S2 C2 B3 B4 147.6(5) . . . . ? B8 C2 B3 Ir 117.3(5) . . . . ? B7 C2 B3 Ir 152.4(5) . . . . ? C1 C2 B3 Ir -109.2(4) . . . . ? B6 C2 B3 Ir -136.5(5) . . . . ? S2 C2 B3 Ir 3.8(4) . . . . ? B4 C1 B3 C2 137.9(6) . . . . ? B5 C1 B3 C2 98.7(6) . . . . ? B6 C1 B3 C2 26.8(5) . . . . ? S1 C1 B3 C2 -108.1(5) . . . . ? B4 C1 B3 B8 98.9(6) . . . . ? B5 C1 B3 B8 59.8(7) . . . . ? C2 C1 B3 B8 -39.0(5) . . . . ? B6 C1 B3 B8 -12.2(7) . . . . ? S1 C1 B3 B8 -147.1(5) . . . . ? B4 C1 B3 B9 38.9(6) . . . . ? B5 C1 B3 B9 -0.2(8) . . . . ? C2 C1 B3 B9 -99.0(6) . . . . ? B6 C1 B3 B9 -72.2(7) . . . . ? S1 C1 B3 B9 152.9(5) . . . . ? B5 C1 B3 B4 -39.1(6) . . . . ? C2 C1 B3 B4 -137.9(6) . . . . ? B6 C1 B3 B4 -111.1(6) . . . . ? S1 C1 B3 B4 114.0(6) . . . . ? B4 C1 B3 Ir -131.8(6) . . . . ? B5 C1 B3 Ir -170.9(5) . . . . ? C2 C1 B3 Ir 90.3(5) . . . . ? B6 C1 B3 Ir 117.1(5) . . . . ? S1 C1 B3 Ir -17.8(6) . . . . ? C3 Ir B3 C2 91.8(4) . . . . ? C4 Ir B3 C2 70.5(5) . . . . ? C13 Ir B3 C2 -152.5(5) . . . . ? C14 Ir B3 C2 -167.4(4) . . . . ? C12 Ir B3 C2 -116.0(5) . . . . ? C11 Ir B3 C2 -93.5(5) . . . . ? C15 Ir B3 C2 -117.6(6) . . . . ? S2 Ir B3 C2 -2.9(3) . . . . ? C3 Ir B3 C1 30.4(5) . . . . ? C4 Ir B3 C1 9.1(6) . . . . ? C13 Ir B3 C1 146.1(5) . . . . ? C14 Ir B3 C1 131.2(4) . . . . ? C12 Ir B3 C1 -177.4(5) . . . . ? C11 Ir B3 C1 -154.9(4) . . . . ? C15 Ir B3 C1 -179.0(5) . . . . ? S2 Ir B3 C1 -64.4(4) . . . . ? C3 Ir B3 B8 150.9(6) . . . . ? C4 Ir B3 B8 129.5(5) . . . . ? C13 Ir B3 B8 -93.5(6) . . . . ? C14 Ir B3 B8 -108.3(6) . . . . ? C12 Ir B3 B8 -57.0(6) . . . . ? C11 Ir B3 B8 -34.4(6) . . . . ? C15 Ir B3 B8 -58.5(8) . . . . ? S2 Ir B3 B8 56.1(5) . . . . ? C3 Ir B3 B9 -132.8(10) . . . . ? C4 Ir B3 B9 -154.2(9) . . . . ? C13 Ir B3 B9 -17.2(10) . . . . ? C14 Ir B3 B9 -32.0(11) . . . . ? C12 Ir B3 B9 19.3(10) . . . . ? C11 Ir B3 B9 41.9(11) . . . . ? C15 Ir B3 B9 17.8(13) . . . . ? S2 Ir B3 B9 132.4(10) . . . . ? C3 Ir B3 B4 -32.2(7) . . . . ? C4 Ir B3 B4 -53.5(8) . . . . ? C13 Ir B3 B4 83.5(7) . . . . ? C14 Ir B3 B4 68.7(8) . . . . ? C12 Ir B3 B4 120.0(7) . . . . ? C11 Ir B3 B4 142.6(7) . . . . ? C15 Ir B3 B4 118.5(8) . . . . ? S2 Ir B3 B4 -126.9(7) . . . . ? B5 C1 B4 B9 101.1(7) . . . . ? C2 C1 B4 B9 -3.3(7) . . . . ? B3 C1 B4 B9 -41.3(5) . . . . ? B6 C1 B4 B9 64.0(8) . . . . ? S1 C1 B4 B9 -145.8(5) . . . . ? B5 C1 B4 B10 38.4(7) . . . . ? C2 C1 B4 B10 -66.1(7) . . . . ? B3 C1 B4 B10 -104.1(7) . . . . ? B6 C1 B4 B10 1.3(9) . . . . ? S1 C1 B4 B10 151.4(6) . . . . ? C2 C1 B4 B5 -104.4(6) . . . . ? B3 C1 B4 B5 -142.5(6) . . . . ? B6 C1 B4 B5 -37.1(6) . . . . ? S1 C1 B4 B5 113.0(6) . . . . ? B5 C1 B4 B3 142.5(6) . . . . ? C2 C1 B4 B3 38.0(5) . . . . ? B6 C1 B4 B3 105.4(6) . . . . ? S1 C1 B4 B3 -104.5(6) . . . . ? C2 B3 B4 C1 -36.5(5) . . . . ? B8 B3 B4 C1 -96.0(6) . . . . ? B9 B3 B4 C1 -133.1(6) . . . . ? Ir B3 B4 C1 86.7(7) . . . . ? C2 B3 B4 B9 96.6(6) . . . . ? C1 B3 B4 B9 133.1(6) . . . . ? B8 B3 B4 B9 37.0(6) . . . . ? Ir B3 B4 B9 -140.2(8) . . . . ? C2 B3 B4 B10 58.2(7) . . . . ? C1 B3 B4 B10 94.7(6) . . . . ? B8 B3 B4 B10 -1.3(8) . . . . ? B9 B3 B4 B10 -38.4(6) . . . . ? Ir B3 B4 B10 -178.6(6) . . . . ? C2 B3 B4 B5 -3.9(7) . . . . ? C1 B3 B4 B5 32.6(5) . . . . ? B8 B3 B4 B5 -63.5(7) . . . . ? B9 B3 B4 B5 -100.5(7) . . . . ? Ir B3 B4 B5 119.3(7) . . . . ? B4 C1 B5 B10 -39.2(6) . . . . ? C2 C1 B5 B10 65.0(7) . . . . ? B3 C1 B5 B10 -0.3(9) . . . . ? B6 C1 B5 B10 104.4(7) . . . . ? S1 C1 B5 B10 -151.5(6) . . . . ? B4 C1 B5 B11 -102.5(7) . . . . ? C2 C1 B5 B11 1.7(8) . . . . ? B3 C1 B5 B11 -63.6(8) . . . . ? B6 C1 B5 B11 41.1(6) . . . . ? S1 C1 B5 B11 145.2(5) . . . . ? C2 C1 B5 B4 104.2(6) . . . . ? B3 C1 B5 B4 38.9(6) . . . . ? B6 C1 B5 B4 143.6(6) . . . . ? S1 C1 B5 B4 -112.3(6) . . . . ? B4 C1 B5 B6 -143.6(6) . . . . ? C2 C1 B5 B6 -39.4(6) . . . . ? B3 C1 B5 B6 -104.7(6) . . . . ? S1 C1 B5 B6 104.1(6) . . . . ? B9 B4 B5 C1 -97.4(6) . . . . ? B10 B4 B5 C1 -135.0(7) . . . . ? B3 B4 B5 C1 -33.5(5) . . . . ? C1 B4 B5 B10 135.0(7) . . . . ? B9 B4 B5 B10 37.6(7) . . . . ? B3 B4 B5 B10 101.5(7) . . . . ? C1 B4 B5 B11 97.5(6) . . . . ? B9 B4 B5 B11 0.1(8) . . . . ? B10 B4 B5 B11 -37.5(7) . . . . ? B3 B4 B5 B11 64.0(7) . . . . ? C1 B4 B5 B6 33.2(6) . . . . ? B9 B4 B5 B6 -64.3(8) . . . . ? B10 B4 B5 B6 -101.8(8) . . . . ? B3 B4 B5 B6 -0.4(8) . . . . ? B8 C2 B6 C7 -150.4(7) . . . . ? B7 C2 B6 C7 -113.5(8) . . . . ? B3 C2 B6 C7 137.3(7) . . . . ? C1 C2 B6 C7 109.8(7) . . . . ? S2 C2 B6 C7 10.5(9) . . . . ? B8 C2 B6 C1 99.8(6) . . . . ? B7 C2 B6 C1 136.8(6) . . . . ? B3 C2 B6 C1 27.5(5) . . . . ? S2 C2 B6 C1 -99.2(6) . . . . ? B8 C2 B6 B7 -36.9(6) . . . . ? B3 C2 B6 B7 -109.3(7) . . . . ? C1 C2 B6 B7 -136.8(6) . . . . ? S2 C2 B6 B7 124.0(7) . . . . ? B8 C2 B6 B11 4.4(8) . . . . ? B7 C2 B6 B11 41.4(6) . . . . ? B3 C2 B6 B11 -67.9(7) . . . . ? C1 C2 B6 B11 -95.4(6) . . . . ? S2 C2 B6 B11 165.4(5) . . . . ? B8 C2 B6 B5 64.8(7) . . . . ? B7 C2 B6 B5 101.8(7) . . . . ? B3 C2 B6 B5 -7.5(8) . . . . ? C1 C2 B6 B5 -35.0(5) . . . . ? S2 C2 B6 B5 -134.2(6) . . . . ? B4 C1 B6 C7 158.7(7) . . . . ? B5 C1 B6 C7 120.9(8) . . . . ? C2 C1 B6 C7 -101.7(7) . . . . ? B3 C1 B6 C7 -127.9(7) . . . . ? S1 C1 B6 C7 6.9(8) . . . . ? B4 C1 B6 C2 -99.6(7) . . . . ? B5 C1 B6 C2 -137.4(6) . . . . ? B3 C1 B6 C2 -26.2(5) . . . . ? S1 C1 B6 C2 108.5(5) . . . . ? B4 C1 B6 B7 -63.3(8) . . . . ? B5 C1 B6 B7 -101.1(7) . . . . ? C2 C1 B6 B7 36.3(5) . . . . ? B3 C1 B6 B7 10.1(7) . . . . ? S1 C1 B6 B7 144.8(5) . . . . ? B4 C1 B6 B11 -1.4(8) . . . . ? B5 C1 B6 B11 -39.2(6) . . . . ? C2 C1 B6 B11 98.2(6) . . . . ? B3 C1 B6 B11 72.0(7) . . . . ? S1 C1 B6 B11 -153.3(5) . . . . ? B4 C1 B6 B5 37.8(7) . . . . ? C2 C1 B6 B5 137.4(6) . . . . ? B3 C1 B6 B5 111.2(6) . . . . ? S1 C1 B6 B5 -114.1(6) . . . . ? C1 B5 B6 C7 -100.3(9) . . . . ? B10 B5 B6 C7 163.9(8) . . . . ? B11 B5 B6 C7 126.1(9) . . . . ? B4 B5 B6 C7 -132.2(9) . . . . ? C1 B5 B6 C2 36.1(5) . . . . ? B10 B5 B6 C2 -59.6(7) . . . . ? B11 B5 B6 C2 -97.4(6) . . . . ? B4 B5 B6 C2 4.3(8) . . . . ? B10 B5 B6 C1 -95.8(6) . . . . ? B11 B5 B6 C1 -133.5(6) . . . . ? B4 B5 B6 C1 -31.8(5) . . . . ? C1 B5 B6 B7 95.3(6) . . . . ? B10 B5 B6 B7 -0.5(8) . . . . ? B11 B5 B6 B7 -38.3(6) . . . . ? B4 B5 B6 B7 63.4(8) . . . . ? C1 B5 B6 B11 133.5(6) . . . . ? B10 B5 B6 B11 37.7(6) . . . . ? B4 B5 B6 B11 101.7(7) . . . . ? B3 C2 B7 B8 -35.4(7) . . . . ? C1 C2 B7 B8 -102.9(6) . . . . ? B6 C2 B7 B8 -142.4(6) . . . . ? S2 C2 B7 B8 100.1(8) . . . . ? B8 C2 B7 B6 142.4(6) . . . . ? B3 C2 B7 B6 107.0(7) . . . . ? C1 C2 B7 B6 39.5(6) . . . . ? S2 C2 B7 B6 -117.5(8) . . . . ? B8 C2 B7 B11 100.6(7) . . . . ? B3 C2 B7 B11 65.2(8) . . . . ? C1 C2 B7 B11 -2.3(8) . . . . ? B6 C2 B7 B11 -41.8(6) . . . . ? S2 C2 B7 B11 -159.3(6) . . . . ? B8 C2 B7 B12 39.0(6) . . . . ? B3 C2 B7 B12 3.6(9) . . . . ? C1 C2 B7 B12 -63.9(7) . . . . ? B6 C2 B7 B12 -103.4(7) . . . . ? S2 C2 B7 B12 139.1(7) . . . . ? C7 B6 B7 C2 99.4(8) . . . . ? C1 B6 B7 C2 -36.8(5) . . . . ? B11 B6 B7 C2 -132.1(6) . . . . ? B5 B6 B7 C2 -94.6(6) . . . . ? C7 B6 B7 B8 132.7(8) . . . . ? C2 B6 B7 B8 33.3(6) . . . . ? C1 B6 B7 B8 -3.5(8) . . . . ? B11 B6 B7 B8 -98.8(7) . . . . ? B5 B6 B7 B8 -61.3(8) . . . . ? C7 B6 B7 B11 -128.5(8) . . . . ? C2 B6 B7 B11 132.1(6) . . . . ? C1 B6 B7 B11 95.3(6) . . . . ? B5 B6 B7 B11 37.5(6) . . . . ? C7 B6 B7 B12 -165.0(7) . . . . ? C2 B6 B7 B12 95.6(7) . . . . ? C1 B6 B7 B12 58.8(7) . . . . ? B11 B6 B7 B12 -36.6(6) . . . . ? B5 B6 B7 B12 1.0(8) . . . . ? B7 C2 B8 B12 -40.9(6) . . . . ? B3 C2 B8 B12 104.5(7) . . . . ? C1 C2 B8 B12 61.8(7) . . . . ? B6 C2 B8 B12 -4.4(8) . . . . ? S2 C2 B8 B12 -167.9(5) . . . . ? B3 C2 B8 B7 145.4(6) . . . . ? C1 C2 B8 B7 102.7(6) . . . . ? B6 C2 B8 B7 36.5(6) . . . . ? S2 C2 B8 B7 -127.0(6) . . . . ? B7 C2 B8 B9 -104.6(7) . . . . ? B3 C2 B8 B9 40.8(5) . . . . ? C1 C2 B8 B9 -1.9(7) . . . . ? B6 C2 B8 B9 -68.1(7) . . . . ? S2 C2 B8 B9 128.4(5) . . . . ? B7 C2 B8 B3 -145.4(6) . . . . ? C1 C2 B8 B3 -42.7(5) . . . . ? B6 C2 B8 B3 -108.9(6) . . . . ? S2 C2 B8 B3 87.6(5) . . . . ? B6 B7 B8 C2 -34.3(6) . . . . ? B11 B7 B8 C2 -97.8(6) . . . . ? B12 B7 B8 C2 -134.3(7) . . . . ? C2 B7 B8 B12 134.3(7) . . . . ? B6 B7 B8 B12 100.0(7) . . . . ? B11 B7 B8 B12 36.5(6) . . . . ? C2 B7 B8 B9 95.5(6) . . . . ? B6 B7 B8 B9 61.2(8) . . . . ? B11 B7 B8 B9 -2.3(8) . . . . ? B12 B7 B8 B9 -38.8(6) . . . . ? C2 B7 B8 B3 30.6(6) . . . . ? B6 B7 B8 B3 -3.7(9) . . . . ? B11 B7 B8 B3 -67.2(8) . . . . ? B12 B7 B8 B3 -103.7(7) . . . . ? C1 B3 B8 C2 39.9(5) . . . . ? B9 B3 B8 C2 133.7(6) . . . . ? B4 B3 B8 C2 97.1(6) . . . . ? Ir B3 B8 C2 -85.1(5) . . . . ? C2 B3 B8 B12 -96.4(7) . . . . ? C1 B3 B8 B12 -56.6(8) . . . . ? B9 B3 B8 B12 37.2(6) . . . . ? B4 B3 B8 B12 0.6(8) . . . . ? Ir B3 B8 B12 178.5(5) . . . . ? C2 B3 B8 B7 -30.7(6) . . . . ? C1 B3 B8 B7 9.2(8) . . . . ? B9 B3 B8 B7 103.0(7) . . . . ? B4 B3 B8 B7 66.4(7) . . . . ? Ir B3 B8 B7 -115.8(6) . . . . ? C2 B3 B8 B9 -133.7(6) . . . . ? C1 B3 B8 B9 -93.8(6) . . . . ? B4 B3 B8 B9 -36.6(6) . . . . ? Ir B3 B8 B9 141.2(6) . . . . ? C1 B4 B9 B8 2.1(8) . . . . ? B10 B4 B9 B8 98.8(7) . . . . ? B5 B4 B9 B8 62.1(7) . . . . ? B3 B4 B9 B8 -38.8(5) . . . . ? C1 B4 B9 B10 -96.7(7) . . . . ? B5 B4 B9 B10 -36.7(6) . . . . ? B3 B4 B9 B10 -137.5(6) . . . . ? C1 B4 B9 B12 -60.4(7) . . . . ? B10 B4 B9 B12 36.2(6) . . . . ? B5 B4 B9 B12 -0.5(8) . . . . ? B3 B4 B9 B12 -101.3(7) . . . . ? C1 B4 B9 B3 40.9(5) . . . . ? B10 B4 B9 B3 137.5(6) . . . . ? B5 B4 B9 B3 100.8(6) . . . . ? C2 B8 B9 B4 -0.1(8) . . . . ? B12 B8 B9 B4 -100.4(7) . . . . ? B7 B8 B9 B4 -61.4(8) . . . . ? B3 B8 B9 B4 39.3(6) . . . . ? C2 B8 B9 B10 63.3(7) . . . . ? B12 B8 B9 B10 -36.9(6) . . . . ? B7 B8 B9 B10 2.1(8) . . . . ? B3 B8 B9 B10 102.8(7) . . . . ? C2 B8 B9 B12 100.3(7) . . . . ? B7 B8 B9 B12 39.0(6) . . . . ? B3 B8 B9 B12 139.7(7) . . . . ? C2 B8 B9 B3 -39.4(5) . . . . ? B12 B8 B9 B3 -139.7(7) . . . . ? B7 B8 B9 B3 -100.7(7) . . . . ? C2 B3 B9 B4 -98.3(6) . . . . ? C1 B3 B9 B4 -37.6(5) . . . . ? B8 B3 B9 B4 -137.0(6) . . . . ? Ir B3 B9 B4 126.6(10) . . . . ? C2 B3 B9 B8 38.7(6) . . . . ? C1 B3 B9 B8 99.4(6) . . . . ? B4 B3 B9 B8 137.0(6) . . . . ? Ir B3 B9 B8 -96.3(10) . . . . ? C2 B3 B9 B10 -60.0(8) . . . . ? C1 B3 B9 B10 0.6(8) . . . . ? B8 B3 B9 B10 -98.8(8) . . . . ? B4 B3 B9 B10 38.3(6) . . . . ? Ir B3 B9 B10 164.9(8) . . . . ? C2 B3 B9 B12 3.0(8) . . . . ? C1 B3 B9 B12 63.7(7) . . . . ? B8 B3 B9 B12 -35.7(6) . . . . ? B4 B3 B9 B12 101.3(7) . . . . ? Ir B3 B9 B12 -132.0(9) . . . . ? C1 B5 B10 B12 -63.6(7) . . . . ? B11 B5 B10 B12 37.4(6) . . . . ? B4 B5 B10 B12 -101.4(7) . . . . ? B6 B5 B10 B12 -0.1(8) . . . . ? C1 B5 B10 B4 37.8(6) . . . . ? B11 B5 B10 B4 138.8(7) . . . . ? B6 B5 B10 B4 101.2(7) . . . . ? C1 B5 B10 B11 -101.0(6) . . . . ? B4 B5 B10 B11 -138.8(7) . . . . ? B6 B5 B10 B11 -37.6(6) . . . . ? C1 B5 B10 B9 0.7(9) . . . . ? B11 B5 B10 B9 101.7(8) . . . . ? B4 B5 B10 B9 -37.1(6) . . . . ? B6 B5 B10 B9 64.1(8) . . . . ? C1 B4 B10 B5 -37.7(6) . . . . ? B9 B4 B10 B5 -138.2(7) . . . . ? B3 B4 B10 B5 -99.8(7) . . . . ? C1 B4 B10 B12 63.7(8) . . . . ? B9 B4 B10 B12 -36.8(6) . . . . ? B5 B4 B10 B12 101.4(7) . . . . ? B3 B4 B10 B12 1.6(8) . . . . ? C1 B4 B10 B11 -0.6(9) . . . . ? B9 B4 B10 B11 -101.1(8) . . . . ? B5 B4 B10 B11 37.1(7) . . . . ? B3 B4 B10 B11 -62.7(9) . . . . ? C1 B4 B10 B9 100.5(7) . . . . ? B5 B4 B10 B9 138.2(7) . . . . ? B3 B4 B10 B9 38.4(6) . . . . ? B4 B9 B10 B5 38.0(6) . . . . ? B8 B9 B10 B5 -64.6(9) . . . . ? B12 B9 B10 B5 -101.3(8) . . . . ? B3 B9 B10 B5 -0.8(10) . . . . ? B4 B9 B10 B12 139.3(7) . . . . ? B8 B9 B10 B12 36.7(6) . . . . ? B3 B9 B10 B12 100.4(7) . . . . ? B8 B9 B10 B4 -102.6(6) . . . . ? B12 B9 B10 B4 -139.3(7) . . . . ? B3 B9 B10 B4 -38.9(6) . . . . ? B4 B9 B10 B11 101.6(7) . . . . ? B8 B9 B10 B11 -1.0(9) . . . . ? B12 B9 B10 B11 -37.7(7) . . . . ? B3 B9 B10 B11 62.7(9) . . . . ? C1 B5 B11 B10 97.4(7) . . . . ? B4 B5 B11 B10 37.1(6) . . . . ? B6 B5 B11 B10 138.6(7) . . . . ? C1 B5 B11 B12 60.6(8) . . . . ? B10 B5 B11 B12 -36.8(6) . . . . ? B4 B5 B11 B12 0.3(8) . . . . ? B6 B5 B11 B12 101.8(7) . . . . ? C1 B5 B11 B6 -41.2(5) . . . . ? B10 B5 B11 B6 -138.6(7) . . . . ? B4 B5 B11 B6 -101.5(6) . . . . ? C1 B5 B11 B7 -3.1(8) . . . . ? B10 B5 B11 B7 -100.5(7) . . . . ? B4 B5 B11 B7 -63.4(8) . . . . ? B6 B5 B11 B7 38.1(6) . . . . ? B12 B10 B11 B5 -138.5(7) . . . . ? B4 B10 B11 B5 -37.7(7) . . . . ? B9 B10 B11 B5 -100.7(7) . . . . ? B5 B10 B11 B12 138.5(7) . . . . ? B4 B10 B11 B12 100.8(8) . . . . ? B9 B10 B11 B12 37.8(7) . . . . ? B5 B10 B11 B6 37.4(6) . . . . ? B12 B10 B11 B6 -101.0(7) . . . . ? B4 B10 B11 B6 -0.2(10) . . . . ? B9 B10 B11 B6 -63.2(9) . . . . ? B5 B10 B11 B7 100.3(7) . . . . ? B12 B10 B11 B7 -38.2(6) . . . . ? B4 B10 B11 B7 62.6(9) . . . . ? B9 B10 B11 B7 -0.4(9) . . . . ? C7 B6 B11 B5 -116.8(10) . . . . ? C2 B6 B11 B5 97.3(6) . . . . ? C1 B6 B11 B5 37.7(5) . . . . ? B7 B6 B11 B5 137.0(7) . . . . ? C7 B6 B11 B10 -153.6(9) . . . . ? C2 B6 B11 B10 60.5(8) . . . . ? C1 B6 B11 B10 0.9(8) . . . . ? B7 B6 B11 B10 100.2(7) . . . . ? B5 B6 B11 B10 -36.8(7) . . . . ? C7 B6 B11 B12 143.3(9) . . . . ? C2 B6 B11 B12 -2.7(8) . . . . ? C1 B6 B11 B12 -62.3(7) . . . . ? B7 B6 B11 B12 37.0(6) . . . . ? B5 B6 B11 B12 -99.9(7) . . . . ? C7 B6 B11 B7 106.2(10) . . . . ? C2 B6 B11 B7 -39.7(5) . . . . ? C1 B6 B11 B7 -99.3(6) . . . . ? B5 B6 B11 B7 -137.0(7) . . . . ? C2 B7 B11 B5 3.3(9) . . . . ? B8 B7 B11 B5 64.1(8) . . . . ? B6 B7 B11 B5 -38.7(6) . . . . ? B12 B7 B11 B5 100.3(7) . . . . ? C2 B7 B11 B10 -59.1(8) . . . . ? B8 B7 B11 B10 1.6(8) . . . . ? B6 B7 B11 B10 -101.2(7) . . . . ? B12 B7 B11 B10 37.8(6) . . . . ? C2 B7 B11 B12 -96.9(7) . . . . ? B8 B7 B11 B12 -36.1(6) . . . . ? B6 B7 B11 B12 -138.9(6) . . . . ? C2 B7 B11 B6 42.0(6) . . . . ? B8 B7 B11 B6 102.8(6) . . . . ? B12 B7 B11 B6 138.9(6) . . . . ? C2 B8 B12 B10 -61.0(8) . . . . ? B7 B8 B12 B10 -100.3(7) . . . . ? B9 B8 B12 B10 37.4(6) . . . . ? B3 B8 B12 B10 0.3(9) . . . . ? C2 B8 B12 B11 2.3(9) . . . . ? B7 B8 B12 B11 -37.0(6) . . . . ? B9 B8 B12 B11 100.7(8) . . . . ? B3 B8 B12 B11 63.6(9) . . . . ? C2 B8 B12 B9 -98.4(6) . . . . ? B7 B8 B12 B9 -137.8(7) . . . . ? B3 B8 B12 B9 -37.1(6) . . . . ? C2 B8 B12 B7 39.3(6) . . . . ? B9 B8 B12 B7 137.8(7) . . . . ? B3 B8 B12 B7 100.7(7) . . . . ? B5 B10 B12 B8 63.7(8) . . . . ? B4 B10 B12 B8 -1.2(9) . . . . ? B11 B10 B12 B8 100.9(7) . . . . ? B9 B10 B12 B8 -37.4(6) . . . . ? B5 B10 B12 B11 -37.2(6) . . . . ? B4 B10 B12 B11 -102.1(7) . . . . ? B9 B10 B12 B11 -138.3(6) . . . . ? B5 B10 B12 B9 101.1(7) . . . . ? B4 B10 B12 B9 36.2(6) . . . . ? B11 B10 B12 B9 138.3(6) . . . . ? B5 B10 B12 B7 0.7(8) . . . . ? B4 B10 B12 B7 -64.2(8) . . . . ? B11 B10 B12 B7 37.9(6) . . . . ? B9 B10 B12 B7 -100.4(7) . . . . ? B5 B11 B12 B8 -63.9(8) . . . . ? B10 B11 B12 B8 -100.5(7) . . . . ? B6 B11 B12 B8 0.3(9) . . . . ? B7 B11 B12 B8 36.9(6) . . . . ? B5 B11 B12 B10 36.6(6) . . . . ? B6 B11 B12 B10 100.8(7) . . . . ? B7 B11 B12 B10 137.4(6) . . . . ? B5 B11 B12 B9 -0.6(8) . . . . ? B10 B11 B12 B9 -37.3(6) . . . . ? B6 B11 B12 B9 63.6(8) . . . . ? B7 B11 B12 B9 100.2(7) . . . . ? B5 B11 B12 B7 -100.8(6) . . . . ? B10 B11 B12 B7 -137.4(6) . . . . ? B6 B11 B12 B7 -36.6(6) . . . . ? B4 B9 B12 B8 101.5(7) . . . . ? B10 B9 B12 B8 138.1(7) . . . . ? B3 B9 B12 B8 36.3(6) . . . . ? B4 B9 B12 B10 -36.6(6) . . . . ? B8 B9 B12 B10 -138.1(7) . . . . ? B3 B9 B12 B10 -101.7(7) . . . . ? B4 B9 B12 B11 0.7(9) . . . . ? B8 B9 B12 B11 -100.8(7) . . . . ? B10 B9 B12 B11 37.2(6) . . . . ? B3 B9 B12 B11 -64.5(8) . . . . ? B4 B9 B12 B7 64.0(8) . . . . ? B8 B9 B12 B7 -37.5(6) . . . . ? B10 B9 B12 B7 100.6(7) . . . . ? B3 B9 B12 B7 -1.2(9) . . . . ? C2 B7 B12 B8 -38.7(6) . . . . ? B6 B7 B12 B8 -101.8(7) . . . . ? B11 B7 B12 B8 -138.6(7) . . . . ? C2 B7 B12 B10 62.0(8) . . . . ? B8 B7 B12 B10 100.7(7) . . . . ? B6 B7 B12 B10 -1.1(8) . . . . ? B11 B7 B12 B10 -37.9(6) . . . . ? C2 B7 B12 B11 99.9(6) . . . . ? B8 B7 B12 B11 138.6(7) . . . . ? B6 B7 B12 B11 36.8(6) . . . . ? C2 B7 B12 B9 -1.2(9) . . . . ? B8 B7 B12 B9 37.5(6) . . . . ? B6 B7 B12 B9 -64.3(8) . . . . ? B11 B7 B12 B9 -101.1(7) . . . . ? C1 S1 C3 C4 118.1(5) . . . . ? C1 S1 C3 Ir 35.3(4) . . . . ? B3 Ir C3 C4 -148.3(5) . . . . ? C13 Ir C3 C4 121.4(4) . . . . ? C14 Ir C3 C4 83.8(5) . . . . ? C12 Ir C3 C4 138.3(6) . . . . ? C11 Ir C3 C4 45.1(10) . . . . ? C15 Ir C3 C4 49.1(5) . . . . ? S2 Ir C3 C4 -78.5(4) . . . . ? B3 Ir C3 S1 -39.6(4) . . . . ? C4 Ir C3 S1 108.7(6) . . . . ? C13 Ir C3 S1 -129.9(4) . . . . ? C14 Ir C3 S1 -167.5(4) . . . . ? C12 Ir C3 S1 -113.0(6) . . . . ? C11 Ir C3 S1 153.7(6) . . . . ? C15 Ir C3 S1 157.7(3) . . . . ? S2 Ir C3 S1 30.2(4) . . . . ? S1 C3 C4 C5 128.2(6) . . . . ? Ir C3 C4 C5 -118.7(7) . . . . ? S1 C3 C4 Ir -113.2(4) . . . . ? B3 Ir C4 C3 34.8(5) . . . . ? C13 Ir C4 C3 -83.4(5) . . . . ? C14 Ir C4 C3 -103.5(4) . . . . ? C12 Ir C4 C3 -129.5(8) . . . . ? C11 Ir C4 C3 -162.4(4) . . . . ? C15 Ir C4 C3 -141.1(4) . . . . ? S2 Ir C4 C3 99.9(4) . . . . ? C3 Ir C4 C5 109.9(9) . . . . ? B3 Ir C4 C5 144.7(7) . . . . ? C13 Ir C4 C5 26.4(9) . . . . ? C14 Ir C4 C5 6.3(7) . . . . ? C12 Ir C4 C5 -19.7(12) . . . . ? C11 Ir C4 C5 -52.6(8) . . . . ? C15 Ir C4 C5 -31.3(7) . . . . ? S2 Ir C4 C5 -150.2(7) . . . . ? C6 O2 C5 O1 -6.9(13) . . . . ? C6 O2 C5 C4 170.3(7) . . . . ? C3 C4 C5 O1 5.6(13) . . . . ? Ir C4 C5 O1 -75.8(11) . . . . ? C3 C4 C5 O2 -171.6(7) . . . . ? Ir C4 C5 O2 107.0(7) . . . . ? C2 B6 C7 C8 178.5(9) . . . . ? C1 B6 C7 C8 -116.2(10) . . . . ? B7 B6 C7 C8 113.7(11) . . . . ? B11 B6 C7 C8 35.2(16) . . . . ? B5 B6 C7 C8 -48.6(15) . . . . ? B6 C7 C8 C9 0.7(16) . . . . ? C10 O4 C9 O3 -1.9(15) . . . . ? C10 O4 C9 C8 -180.0(9) . . . . ? C7 C8 C9 O3 0.6(16) . . . . ? C7 C8 C9 O4 178.6(9) . . . . ? C3 Ir C11 C15 5.7(11) . . . . ? B3 Ir C11 C15 -159.2(4) . . . . ? C4 Ir C11 C15 38.6(6) . . . . ? C13 Ir C11 C15 -81.3(5) . . . . ? C14 Ir C11 C15 -38.4(4) . . . . ? C12 Ir C11 C15 -118.6(7) . . . . ? S2 Ir C11 C15 128.0(4) . . . . ? C3 Ir C11 C12 124.3(8) . . . . ? B3 Ir C11 C12 -40.7(6) . . . . ? C4 Ir C11 C12 157.2(5) . . . . ? C13 Ir C11 C12 37.2(5) . . . . ? C14 Ir C11 C12 80.2(5) . . . . ? C15 Ir C11 C12 118.6(7) . . . . ? S2 Ir C11 C12 -113.4(5) . . . . ? C3 Ir C11 C16 -115.0(10) . . . . ? B3 Ir C11 C16 80.0(9) . . . . ? C4 Ir C11 C16 -82.1(9) . . . . ? C13 Ir C11 C16 157.9(9) . . . . ? C14 Ir C11 C16 -159.2(9) . . . . ? C12 Ir C11 C16 120.7(10) . . . . ? C15 Ir C11 C16 -120.8(10) . . . . ? S2 Ir C11 C16 7.3(8) . . . . ? C15 C11 C12 C13 0.8(8) . . . . ? C16 C11 C12 C13 178.1(8) . . . . ? Ir C11 C12 C13 -61.8(5) . . . . ? C15 C11 C12 C17 -163.5(8) . . . . ? C16 C11 C12 C17 13.8(12) . . . . ? Ir C11 C12 C17 133.9(8) . . . . ? C15 C11 C12 Ir 62.6(5) . . . . ? C16 C11 C12 Ir -120.1(8) . . . . ? C3 Ir C12 C11 -143.6(6) . . . . ? B3 Ir C12 C11 145.1(5) . . . . ? C4 Ir C12 C11 -49.2(10) . . . . ? C13 Ir C12 C11 -117.7(7) . . . . ? C14 Ir C12 C11 -79.0(5) . . . . ? C15 Ir C12 C11 -35.8(4) . . . . ? S2 Ir C12 C11 76.5(5) . . . . ? C3 Ir C12 C13 -25.9(8) . . . . ? B3 Ir C12 C13 -97.2(5) . . . . ? C4 Ir C12 C13 68.6(10) . . . . ? C14 Ir C12 C13 38.7(5) . . . . ? C11 Ir C12 C13 117.7(7) . . . . ? C15 Ir C12 C13 81.9(5) . . . . ? S2 Ir C12 C13 -165.8(4) . . . . ? C3 Ir C12 C17 94.0(12) . . . . ? B3 Ir C12 C17 22.6(11) . . . . ? C4 Ir C12 C17 -171.6(10) . . . . ? C13 Ir C12 C17 119.8(13) . . . . ? C14 Ir C12 C17 158.5(12) . . . . ? C11 Ir C12 C17 -122.5(13) . . . . ? C15 Ir C12 C17 -158.3(12) . . . . ? S2 Ir C12 C17 -45.9(11) . . . . ? C11 C12 C13 C14 -0.7(8) . . . . ? C17 C12 C13 C14 163.6(7) . . . . ? Ir C12 C13 C14 -64.1(5) . . . . ? C11 C12 C13 C18 -173.0(8) . . . . ? C17 C12 C13 C18 -8.7(14) . . . . ? Ir C12 C13 C18 123.5(9) . . . . ? C11 C12 C13 Ir 63.5(5) . . . . ? C17 C12 C13 Ir -132.2(8) . . . . ? C3 Ir C13 C12 166.3(4) . . . . ? B3 Ir C13 C12 84.0(5) . . . . ? C4 Ir C13 C12 -149.6(5) . . . . ? C14 Ir C13 C12 -115.3(7) . . . . ? C11 Ir C13 C12 -36.6(4) . . . . ? C15 Ir C13 C12 -77.0(5) . . . . ? S2 Ir C13 C12 24.4(7) . . . . ? C3 Ir C13 C14 -78.4(5) . . . . ? B3 Ir C13 C14 -160.7(5) . . . . ? C4 Ir C13 C14 -34.3(7) . . . . ? C12 Ir C13 C14 115.3(7) . . . . ? C11 Ir C13 C14 78.7(5) . . . . ? C15 Ir C13 C14 38.3(5) . . . . ? S2 Ir C13 C14 139.7(4) . . . . ? C3 Ir C13 C18 41.2(11) . . . . ? B3 Ir C13 C18 -41.2(10) . . . . ? C4 Ir C13 C18 85.2(10) . . . . ? C14 Ir C13 C18 119.6(12) . . . . ? C12 Ir C13 C18 -125.2(12) . . . . ? C11 Ir C13 C18 -161.7(11) . . . . ? C15 Ir C13 C18 157.8(11) . . . . ? S2 Ir C13 C18 -100.7(10) . . . . ? C12 C13 C14 C15 0.3(8) . . . . ? C18 C13 C14 C15 173.0(8) . . . . ? Ir C13 C14 C15 -64.5(5) . . . . ? C12 C13 C14 C19 -167.4(7) . . . . ? C18 C13 C14 C19 5.3(13) . . . . ? Ir C13 C14 C19 127.9(7) . . . . ? C12 C13 C14 Ir 64.7(5) . . . . ? C18 C13 C14 Ir -122.5(9) . . . . ? C3 Ir C14 C13 114.9(5) . . . . ? B3 Ir C14 C13 25.0(6) . . . . ? C4 Ir C14 C13 154.0(5) . . . . ? C12 Ir C14 C13 -38.1(5) . . . . ? C11 Ir C14 C13 -79.6(5) . . . . ? C15 Ir C14 C13 -115.9(7) . . . . ? S2 Ir C14 C13 -115.3(6) . . . . ? C3 Ir C14 C15 -129.2(4) . . . . ? B3 Ir C14 C15 140.9(4) . . . . ? C4 Ir C14 C15 -90.1(4) . . . . ? C13 Ir C14 C15 115.9(7) . . . . ? C12 Ir C14 C15 77.8(5) . . . . ? C11 Ir C14 C15 36.3(4) . . . . ? S2 Ir C14 C15 0.6(8) . . . . ? C3 Ir C14 C19 -5.0(10) . . . . ? B3 Ir C14 C19 -95.0(9) . . . . ? C4 Ir C14 C19 34.0(10) . . . . ? C13 Ir C14 C19 -120.0(12) . . . . ? C12 Ir C14 C19 -158.1(11) . . . . ? C11 Ir C14 C19 160.4(10) . . . . ? C15 Ir C14 C19 124.1(11) . . . . ? S2 Ir C14 C19 124.7(9) . . . . ? C12 C11 C15 C14 -0.7(8) . . . . ? C16 C11 C15 C14 -178.0(7) . . . . ? Ir C11 C15 C14 60.9(5) . . . . ? C12 C11 C15 C20 170.6(7) . . . . ? C16 C11 C15 C20 -6.7(12) . . . . ? Ir C11 C15 C20 -127.8(8) . . . . ? C12 C11 C15 Ir -61.6(5) . . . . ? C16 C11 C15 Ir 121.1(8) . . . . ? C13 C14 C15 C11 0.2(8) . . . . ? C19 C14 C15 C11 167.6(7) . . . . ? Ir C14 C15 C11 -62.7(5) . . . . ? C13 C14 C15 C20 -171.3(7) . . . . ? C19 C14 C15 C20 -3.9(12) . . . . ? Ir C14 C15 C20 125.7(7) . . . . ? C13 C14 C15 Ir 62.9(5) . . . . ? C19 C14 C15 Ir -129.7(8) . . . . ? C3 Ir C15 C11 -177.6(4) . . . . ? B3 Ir C15 C11 38.3(8) . . . . ? C4 Ir C15 C11 -149.0(5) . . . . ? C13 Ir C15 C11 78.7(5) . . . . ? C14 Ir C15 C11 116.9(6) . . . . ? C12 Ir C15 C11 36.6(5) . . . . ? S2 Ir C15 C11 -62.9(5) . . . . ? C3 Ir C15 C14 65.6(5) . . . . ? B3 Ir C15 C14 -78.5(7) . . . . ? C4 Ir C15 C14 94.1(4) . . . . ? C13 Ir C15 C14 -38.1(4) . . . . ? C12 Ir C15 C14 -80.3(5) . . . . ? C11 Ir C15 C14 -116.9(6) . . . . ? S2 Ir C15 C14 -179.7(3) . . . . ? C3 Ir C15 C20 -53.4(9) . . . . ? B3 Ir C15 C20 162.5(8) . . . . ? C4 Ir C15 C20 -24.8(9) . . . . ? C13 Ir C15 C20 -157.1(9) . . . . ? C14 Ir C15 C20 -118.9(10) . . . . ? C12 Ir C15 C20 160.8(9) . . . . ? C11 Ir C15 C20 124.2(10) . . . . ? S2 Ir C15 C20 61.3(9) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.002 _refine_diff_density_min -2.286 _refine_diff_density_rms 0.149 data_hy29c _database_code_CSD 156012 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H29 B10 Ir O2 Se2' _chemical_formula_weight 711.61 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' 'B' 'B' 0.0013 0.0007 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 27.104(5) _cell_length_b 15.572(3) _cell_length_c 19.393(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.74(3) _cell_angle_gamma 90.00 _cell_volume 8042(3) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.763 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4032 _exptl_absorpt_coefficient_mu 7.708 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details crystal shape refined by program HABITUS _exptl_special_details ; FACE -1 -16 25 0.10045 FACE 9 -28 -19 0.11050 FACE 23 7 1 0.06027 FACE 5 26 -27 0.11505 FACE -14 5 29 0.11138 FACE 19 2 -6 0.06831 FACE 10 2 13 0.10849 FACE -19 11 -1 0.07671 FACE -11 -27 12 0.06942 FACE 14 0 -29 0.08035 FACE -3 26 3 0.08237 FACE 17 19 -25 0.11250 FACE -19 -4 10 0.08219 FACE 17 -30 -1 0.10775 FACE -3 28 19 0.11506 FACE -24 -7 -11 0.12054 FACE -25 4 7 0.07232 FACE 12 -7 19 0.12419 FACE 16 27 -2 0.09498 FACE 3 2 -17 0.11877 ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53599 _diffrn_reflns_av_R_equivalents 0.0711 _diffrn_reflns_av_sigmaI/netI 0.0929 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 26.11 _reflns_number_total 15369 _reflns_number_gt 7543 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE IPDS' _computing_cell_refinement 'STOE CELL' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.1064P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15369 _refine_ls_number_parameters 839 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1266 _refine_ls_R_factor_gt 0.0583 _refine_ls_wR_factor_ref 0.1774 _refine_ls_wR_factor_gt 0.1509 _refine_ls_goodness_of_fit_ref 0.855 _refine_ls_restrained_S_all 0.855 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 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 Ir1 Ir 0.39727(2) -0.03807(4) 0.14293(3) 0.06579(18) Uani 1 1 d . . . Se11 Se 0.45050(6) -0.15691(12) 0.18130(8) 0.0810(5) Uani 1 1 d . . . Se12 Se 0.40534(6) -0.05228(11) 0.02389(8) 0.0765(4) Uani 1 1 d . . . O11 O 0.3264(7) -0.326(2) -0.0850(11) 0.248(15) Uani 1 1 d . . . O12 O 0.2525(5) -0.3204(12) -0.0628(8) 0.145(6) Uani 1 1 d . . . C11 C 0.4643(5) -0.2071(10) 0.0925(7) 0.070(4) Uani 1 1 d . . . C12 C 0.4444(5) -0.1576(11) 0.0217(7) 0.072(4) Uani 1 1 d . . . B13 B 0.5080(7) -0.1538(16) 0.0555(11) 0.092(6) Uani 1 1 d . . . H13 H 0.5292 -0.0965 0.0769 0.110 Uiso 1 1 calc R . . B14 B 0.5208(8) -0.2529(14) 0.0965(11) 0.089(6) Uani 1 1 d . . . H14 H 0.5497 -0.2608 0.1440 0.106 Uiso 1 1 calc R . . B15 B 0.4653(7) -0.3149(14) 0.0828(10) 0.082(5) Uani 1 1 d . . . H15 H 0.4595 -0.3618 0.1229 0.098 Uiso 1 1 calc R . . B16 B 0.4149(7) -0.2547(11) 0.0356(9) 0.069(4) Uani 1 1 d . . . B17 B 0.4298(7) -0.2285(12) -0.0481(10) 0.074(5) Uani 1 1 d . . . H17 H 0.4002 -0.2183 -0.0945 0.089 Uiso 1 1 calc R . . B18 B 0.4851(7) -0.1675(16) -0.0363(10) 0.087(6) Uani 1 1 d . . . H18 H 0.4908 -0.1189 -0.0752 0.105 Uiso 1 1 calc R . . B19 B 0.5340(7) -0.2268(18) 0.0098(14) 0.113(9) Uani 1 1 d . . . H19 H 0.5725 -0.2179 0.0007 0.136 Uiso 1 1 calc R . . B110 B 0.5070(9) -0.3331(16) 0.0261(12) 0.112(9) Uani 1 1 d . . . H110 H 0.5282 -0.3936 0.0273 0.134 Uiso 1 1 calc R . . B111 B 0.4435(9) -0.3300(15) -0.0089(11) 0.097(7) Uani 1 1 d . . . H111 H 0.4231 -0.3881 -0.0300 0.117 Uiso 1 1 calc R . . B112 B 0.4856(10) -0.2770(16) -0.0533(12) 0.107(8) Uani 1 1 d . . . H112 H 0.4932 -0.3015 -0.1035 0.129 Uiso 1 1 calc R . . C13 C 0.3607(6) -0.2502(11) 0.0594(9) 0.086(5) Uani 1 1 d . . . H13A H 0.3621 -0.2320 0.1054 0.103 Uiso 1 1 calc R . . C14 C 0.3145(6) -0.2678(11) 0.0248(8) 0.082(5) Uani 1 1 d . . . H14A H 0.2882 -0.2560 0.0481 0.098 Uiso 1 1 calc R . . C15 C 0.3005(7) -0.3042(15) -0.0471(12) 0.111(7) Uani 1 1 d . . . C16 C 0.2336(8) -0.358(2) -0.1304(12) 0.180(14) Uani 1 1 d . . . H16A H 0.1981 -0.3675 -0.1355 0.271 Uiso 1 1 calc R . . H16B H 0.2502 -0.4120 -0.1341 0.271 Uiso 1 1 calc R . . H16C H 0.2401 -0.3201 -0.1667 0.271 Uiso 1 1 calc R . . C17 C 0.3539(10) -0.0237(13) 0.2251(13) 0.105(6) Uani 1 1 d . . . C18 C 0.3253(6) -0.004(2) 0.1588(17) 0.141(12) Uani 1 1 d . . . C19 C 0.3480(9) 0.0731(15) 0.1319(10) 0.107(7) Uani 1 1 d . . . C110 C 0.3905(6) 0.0877(11) 0.1846(10) 0.079(5) Uani 1 1 d . . . C111 C 0.3928(6) 0.0318(12) 0.2404(8) 0.076(4) Uani 1 1 d . . . C112 C 0.3357(16) -0.0945(19) 0.268(2) 0.26(2) Uani 1 1 d . . . H11A H 0.3174 -0.0696 0.3014 0.397 Uiso 1 1 calc R . . H11B H 0.3640 -0.1257 0.2935 0.397 Uiso 1 1 calc R . . H11C H 0.3142 -0.1330 0.2379 0.397 Uiso 1 1 calc R . . C113 C 0.2780(9) -0.039(3) 0.117(2) 0.34(4) Uani 1 1 d . . . H11D H 0.2498 -0.0141 0.1336 0.515 Uiso 1 1 calc R . . H11E H 0.2774 -0.0999 0.1220 0.515 Uiso 1 1 calc R . . H11F H 0.2761 -0.0242 0.0685 0.515 Uiso 1 1 calc R . . C114 C 0.3313(13) 0.1215(19) 0.0660(13) 0.216(19) Uani 1 1 d . . . H11G H 0.3094 0.1673 0.0742 0.325 Uiso 1 1 calc R . . H11H H 0.3136 0.0836 0.0308 0.325 Uiso 1 1 calc R . . H11I H 0.3600 0.1449 0.0502 0.325 Uiso 1 1 calc R . . C115 C 0.4280(11) 0.1639(16) 0.1837(16) 0.191(15) Uani 1 1 d . . . H11J H 0.4162 0.2134 0.2052 0.287 Uiso 1 1 calc R . . H11K H 0.4304 0.1771 0.1361 0.287 Uiso 1 1 calc R . . H11L H 0.4605 0.1479 0.2093 0.287 Uiso 1 1 calc R . . C116 C 0.4287(10) 0.0303(18) 0.3094(11) 0.165(12) Uani 1 1 d . . . H11M H 0.4163 0.0669 0.3422 0.247 Uiso 1 1 calc R . . H11N H 0.4610 0.0505 0.3028 0.247 Uiso 1 1 calc R . . H11O H 0.4318 -0.0273 0.3272 0.247 Uiso 1 1 calc R . . Ir2 Ir 0.330420(18) 0.43769(4) 0.20895(3) 0.05573(16) Uani 1 1 d . . . Se21 Se 0.33144(5) 0.40456(10) 0.32904(8) 0.0669(4) Uani 1 1 d . . . Se22 Se 0.28193(5) 0.31418(10) 0.16707(7) 0.0665(4) Uani 1 1 d . . . O21 O 0.1518(6) 0.4094(11) 0.3906(9) 0.147(7) Uani 1 1 d . . . O22 O 0.1004(4) 0.5004(9) 0.3256(7) 0.105(4) Uani 1 1 d . . . C21 C 0.2888(4) 0.3030(8) 0.3272(6) 0.054(3) Uani 1 1 d . . . C22 C 0.2652(4) 0.2621(10) 0.2501(7) 0.065(4) Uani 1 1 d . . . B23 B 0.3132(6) 0.2066(11) 0.3038(9) 0.063(4) Uani 1 1 d . . . H23 H 0.3513 0.1984 0.2929 0.06(4) Uiso 1 1 calc R . . B24 B 0.3021(6) 0.2221(12) 0.3889(10) 0.070(5) Uani 1 1 d . . . H24 H 0.3337 0.2246 0.4337 0.084 Uiso 1 1 calc R . . B25 B 0.2470(6) 0.2890(12) 0.3843(10) 0.072(5) Uani 1 1 d . . . H25 H 0.2430 0.3341 0.4266 0.086 Uiso 1 1 calc R . . B26 B 0.2229(6) 0.3196(12) 0.2965(8) 0.064(4) Uani 1 1 d . . . B27 B 0.2069(6) 0.2186(12) 0.2512(10) 0.068(5) Uani 1 1 d . . . H27 H 0.1762 0.2168 0.2052 0.082 Uiso 1 1 calc R . . B28 B 0.2616(7) 0.1528(12) 0.2545(11) 0.080(5) Uani 1 1 d . . . H28 H 0.2662 0.1099 0.2111 0.097 Uiso 1 1 calc R . . B29 B 0.2835(7) 0.1260(13) 0.3462(10) 0.084(6) Uani 1 1 d . . . H29 H 0.3018 0.0645 0.3631 0.101 Uiso 1 1 calc R . . B210 B 0.2439(6) 0.1777(11) 0.3959(10) 0.069(5) Uani 1 1 d . . . H210 H 0.2373 0.1501 0.4455 0.083 Uiso 1 1 calc R . . B211 B 0.1954(6) 0.2344(12) 0.3377(10) 0.073(5) Uani 1 1 d . . . H211 H 0.1573 0.2419 0.3488 0.087 Uiso 1 1 calc R . . B212 B 0.2176(7) 0.1318(16) 0.3122(13) 0.101(7) Uani 1 1 d . . . H212 H 0.1938 0.0741 0.3065 0.121 Uiso 1 1 calc R . . C23 C 0.2034(5) 0.4067(9) 0.2635(7) 0.062(4) Uani 1 1 d . . . H23A H 0.2175 0.4237 0.2255 0.075 Uiso 1 1 calc R . . C24 C 0.1698(5) 0.4613(10) 0.2807(9) 0.079(5) Uani 1 1 d . . . H24A H 0.1634 0.5107 0.2535 0.095 Uiso 1 1 calc R . . C25 C 0.1410(6) 0.4509(11) 0.3403(11) 0.085(5) Uani 1 1 d . . . C26 C 0.0694(8) 0.497(2) 0.3807(13) 0.154(10) Uani 1 1 d . . . H26A H 0.0407 0.5340 0.3676 0.231 Uiso 1 1 calc R . . H26B H 0.0890 0.5169 0.4243 0.231 Uiso 1 1 calc R . . H26C H 0.0584 0.4396 0.3859 0.231 Uiso 1 1 calc R . . C27 C 0.3108(7) 0.5361(13) 0.1327(13) 0.099(6) Uani 1 1 d . . . C28 C 0.3475(7) 0.4860(12) 0.1096(7) 0.080(5) Uani 1 1 d . . . C29 C 0.3905(5) 0.4852(10) 0.1600(8) 0.067(4) Uani 1 1 d . . . C210 C 0.3836(6) 0.5438(10) 0.2155(9) 0.075(4) Uani 1 1 d . . . C211 C 0.3336(8) 0.5741(9) 0.1973(12) 0.089(6) Uani 1 1 d . . . C212 C 0.2579(7) 0.5471(19) 0.0875(17) 0.203(17) Uani 1 1 d . . . H21A H 0.2578 0.5959 0.0572 0.305 Uiso 1 1 calc R . . H21B H 0.2339 0.5558 0.1175 0.305 Uiso 1 1 calc R . . H21C H 0.2492 0.4965 0.0597 0.305 Uiso 1 1 calc R . . C213 C 0.3383(11) 0.4431(19) 0.0411(11) 0.186(15) Uani 1 1 d . . . H21D H 0.3495 0.4794 0.0071 0.280 Uiso 1 1 calc R . . H21E H 0.3030 0.4322 0.0269 0.280 Uiso 1 1 calc R . . H21F H 0.3563 0.3898 0.0445 0.280 Uiso 1 1 calc R . . C214 C 0.4384(7) 0.4386(13) 0.1583(14) 0.128(8) Uani 1 1 d . . . H21G H 0.4591 0.4725 0.1337 0.192 Uiso 1 1 calc R . . H21H H 0.4311 0.3845 0.1348 0.192 Uiso 1 1 calc R . . H21I H 0.4559 0.4286 0.2055 0.192 Uiso 1 1 calc R . . C215 C 0.4248(9) 0.5663(18) 0.2801(11) 0.161(12) Uani 1 1 d . . . H21J H 0.4431 0.6159 0.2696 0.241 Uiso 1 1 calc R . . H21K H 0.4474 0.5187 0.2908 0.241 Uiso 1 1 calc R . . H21L H 0.4093 0.5784 0.3197 0.241 Uiso 1 1 calc R . . C216 C 0.3072(12) 0.6392(16) 0.2350(18) 0.201(15) Uani 1 1 d . . . H21M H 0.3145 0.6960 0.2206 0.302 Uiso 1 1 calc R . . H21N H 0.3185 0.6335 0.2848 0.302 Uiso 1 1 calc R . . H21O H 0.2716 0.6295 0.2238 0.302 Uiso 1 1 calc R . . Ir3 Ir 0.03522(2) 0.25196(4) 0.04368(3) 0.06448(18) Uani 1 1 d . . . Se31 Se -0.01237(5) 0.13441(9) -0.01178(8) 0.0650(4) Uani 1 1 d . . . Se32 Se -0.01927(6) 0.35731(10) -0.01857(10) 0.0785(5) Uani 1 1 d . . . O31 O -0.2019(5) 0.1229(13) -0.0067(8) 0.155(7) Uani 1 1 d . . . O32 O -0.2086(5) 0.1308(10) 0.1050(6) 0.115(4) Uani 1 1 d . . . C31 C -0.0650(5) 0.1866(9) -0.0820(7) 0.057(3) Uani 1 1 d . . . C32 C -0.0689(5) 0.2914(9) -0.0836(8) 0.064(4) Uani 1 1 d . . . B33 B -0.0457(7) 0.2406(15) -0.1495(9) 0.087(6) Uani 1 1 d . . . H33 H -0.0066 0.2449 -0.1572 0.104 Uiso 1 1 calc R . . B34 B -0.0812(7) 0.1428(14) -0.1621(10) 0.082(6) Uani 1 1 d . . . H34 H -0.0651 0.0831 -0.1784 0.099 Uiso 1 1 calc R . . B35 B -0.1230(6) 0.1394(12) -0.1048(9) 0.068(4) Uani 1 1 d . . . H35 H -0.1337 0.0779 -0.0840 0.082 Uiso 1 1 calc R . . B36 B -0.1162(6) 0.2340(11) -0.0494(9) 0.062(4) Uani 1 1 d . . . B37 B -0.1306(6) 0.3260(13) -0.1058(11) 0.083(6) Uani 1 1 d . . . H37 H -0.1460 0.3846 -0.0863 0.099 Uiso 1 1 calc R . . B38 B -0.0859(8) 0.3267(14) -0.1682(12) 0.097(7) Uani 1 1 d . . . H38 H -0.0731 0.3872 -0.1884 0.116 Uiso 1 1 calc R . . B39 B -0.0958(8) 0.2334(15) -0.2202(10) 0.098(7) Uani 1 1 d . . . H39 H -0.0904 0.2327 -0.2750 0.117 Uiso 1 1 calc R . . B310 B -0.1444(6) 0.1689(13) -0.1906(10) 0.078(5) Uani 1 1 d . . . H310 H -0.1702 0.1268 -0.2260 0.093 Uiso 1 1 calc R . . B311 B -0.1654(6) 0.2285(12) -0.1245(9) 0.070(5) Uani 1 1 d . . . H311 H -0.2050 0.2257 -0.1188 0.084 Uiso 1 1 calc R . . B312 B -0.1471(7) 0.2860(14) -0.1949(10) 0.086(6) Uani 1 1 d . . . H312 H -0.1745 0.3206 -0.2342 0.103 Uiso 1 1 calc R . . C33 C -0.1129(5) 0.2382(11) 0.0289(9) 0.082(5) Uani 1 1 d . . . H33A H -0.0861 0.2705 0.0524 0.099 Uiso 1 1 calc R . . C34 C -0.1413(6) 0.2042(13) 0.0703(9) 0.093(6) Uani 1 1 d . . . H34A H -0.1324 0.2182 0.1176 0.112 Uiso 1 1 calc R . . C35 C -0.1848(7) 0.1476(13) 0.0517(10) 0.093(5) Uani 1 1 d . . . C36 C -0.2552(8) 0.0756(16) 0.0886(12) 0.132(8) Uani 1 1 d . . . H36A H -0.2690 0.0681 0.1304 0.198 Uiso 1 1 calc R . . H36B H -0.2466 0.0206 0.0719 0.198 Uiso 1 1 calc R . . H36C H -0.2795 0.1030 0.0532 0.198 Uiso 1 1 calc R . . C37 C 0.0672(6) 0.2897(19) 0.1483(10) 0.104(7) Uani 1 1 d . . . C38 C 0.0926(6) 0.3343(10) 0.1029(10) 0.081(5) Uani 1 1 d . . . C39 C 0.1154(6) 0.2717(17) 0.0659(10) 0.090(6) Uani 1 1 d . . . C310 C 0.1054(12) 0.195(2) 0.0874(18) 0.155(15) Uani 1 1 d . . . C311 C 0.0795(13) 0.1993(19) 0.1378(16) 0.152(15) Uani 1 1 d . . . C312 C 0.0386(9) 0.331(4) 0.2012(15) 0.30(3) Uani 1 1 d . . . H31A H 0.0615 0.3428 0.2443 0.457 Uiso 1 1 calc R . . H31B H 0.0128 0.2929 0.2102 0.457 Uiso 1 1 calc R . . H31C H 0.0236 0.3841 0.1822 0.457 Uiso 1 1 calc R . . C313 C 0.0940(14) 0.4300(14) 0.0941(17) 0.27(3) Uani 1 1 d . . . H31D H 0.1226 0.4531 0.1254 0.410 Uiso 1 1 calc R . . H31E H 0.0639 0.4548 0.1048 0.410 Uiso 1 1 calc R . . H31F H 0.0965 0.4435 0.0465 0.410 Uiso 1 1 calc R . . C314 C 0.1486(7) 0.276(3) 0.0169(13) 0.28(3) Uani 1 1 d . . . H31G H 0.1824 0.2844 0.0418 0.417 Uiso 1 1 calc R . . H31H H 0.1393 0.3238 -0.0144 0.417 Uiso 1 1 calc R . . H31I H 0.1466 0.2240 -0.0096 0.417 Uiso 1 1 calc R . . C315 C 0.1274(15) 0.106(2) 0.072(2) 0.35(4) Uani 1 1 d . . . H31J H 0.1597 0.0979 0.1013 0.531 Uiso 1 1 calc R . . H31K H 0.1310 0.1034 0.0234 0.531 Uiso 1 1 calc R . . H31L H 0.1051 0.0610 0.0808 0.531 Uiso 1 1 calc R . . C316 C 0.0647(15) 0.124(2) 0.1826(19) 0.31(3) Uani 1 1 d . . . H31M H 0.0912 0.1137 0.2221 0.466 Uiso 1 1 calc R . . H31N H 0.0594 0.0726 0.1544 0.466 Uiso 1 1 calc R . . H31O H 0.0344 0.1378 0.1989 0.466 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 Ir1 0.0651(3) 0.0692(4) 0.0655(4) -0.0059(3) 0.0183(3) 0.0023(3) Se11 0.0935(11) 0.0913(13) 0.0549(9) -0.0002(8) 0.0053(8) 0.0149(9) Se12 0.0914(10) 0.0762(11) 0.0652(9) 0.0099(8) 0.0230(8) 0.0175(8) O11 0.120(13) 0.46(4) 0.168(18) -0.20(2) 0.030(13) -0.055(19) O12 0.091(10) 0.213(18) 0.123(12) -0.061(12) 0.000(8) 0.020(10) C11 0.072(9) 0.078(11) 0.061(9) -0.006(8) 0.015(7) 0.010(8) C12 0.054(8) 0.104(13) 0.063(9) 0.017(8) 0.022(7) 0.009(8) B13 0.068(11) 0.116(18) 0.087(14) -0.001(13) 0.005(10) -0.011(11) B14 0.083(12) 0.099(16) 0.080(13) 0.017(12) 0.005(10) 0.032(11) B15 0.094(13) 0.087(14) 0.068(12) 0.018(10) 0.023(10) 0.015(11) B16 0.089(12) 0.053(10) 0.069(11) 0.003(8) 0.023(9) 0.017(9) B17 0.073(11) 0.078(13) 0.072(11) -0.009(9) 0.014(9) 0.007(9) B18 0.090(13) 0.121(18) 0.056(11) 0.014(11) 0.026(9) 0.026(12) B19 0.055(10) 0.15(2) 0.13(2) 0.029(18) 0.019(12) 0.020(13) B110 0.14(2) 0.097(18) 0.107(17) 0.014(13) 0.041(15) 0.071(16) B111 0.14(2) 0.087(16) 0.067(13) -0.001(11) 0.027(13) 0.004(14) B112 0.15(2) 0.099(18) 0.079(15) -0.015(12) 0.040(14) 0.020(15) C13 0.096(12) 0.087(12) 0.082(11) 0.022(9) 0.032(9) -0.013(9) C14 0.064(9) 0.110(14) 0.073(10) -0.025(9) 0.018(8) -0.015(9) C15 0.074(12) 0.15(2) 0.111(16) -0.051(14) 0.016(11) -0.012(12) C16 0.115(17) 0.31(4) 0.109(18) -0.09(2) -0.002(14) -0.05(2) C17 0.141(18) 0.074(13) 0.118(17) -0.032(12) 0.073(15) 0.000(13) C18 0.049(9) 0.20(3) 0.19(3) -0.15(2) 0.045(13) -0.026(12) C19 0.112(15) 0.129(18) 0.074(12) -0.020(12) 0.000(11) 0.076(14) C110 0.076(10) 0.071(11) 0.102(14) -0.020(10) 0.046(10) 0.008(8) C111 0.093(11) 0.076(11) 0.060(10) -0.017(8) 0.018(8) 0.015(9) C112 0.41(6) 0.12(2) 0.35(5) 0.02(3) 0.31(5) -0.02(3) C113 0.083(16) 0.40(6) 0.55(7) -0.41(6) 0.07(3) -0.04(2) C114 0.35(4) 0.20(3) 0.107(19) 0.040(19) 0.08(2) 0.20(3) C115 0.23(3) 0.13(2) 0.27(3) -0.09(2) 0.19(3) -0.09(2) C116 0.20(3) 0.21(3) 0.078(14) -0.053(16) -0.009(15) 0.08(2) Ir2 0.0476(3) 0.0586(3) 0.0621(3) -0.0027(3) 0.0131(2) -0.0007(2) Se21 0.0654(8) 0.0735(10) 0.0585(9) -0.0052(7) 0.0034(7) -0.0116(7) Se22 0.0718(9) 0.0726(10) 0.0568(8) -0.0120(7) 0.0161(7) -0.0136(7) O21 0.159(13) 0.166(15) 0.138(13) 0.074(12) 0.082(11) 0.101(12) O22 0.078(7) 0.127(11) 0.115(10) 0.011(8) 0.029(7) 0.028(7) C21 0.054(7) 0.055(8) 0.052(8) -0.009(6) 0.004(6) -0.001(6) C22 0.042(6) 0.079(10) 0.072(9) -0.014(8) 0.008(6) 0.004(6) B23 0.068(10) 0.058(11) 0.066(10) -0.005(8) 0.025(8) 0.009(8) B24 0.052(8) 0.081(13) 0.076(11) 0.017(9) 0.006(8) 0.012(8) B25 0.066(10) 0.078(13) 0.076(12) 0.017(10) 0.026(9) 0.025(9) B26 0.056(9) 0.082(12) 0.056(10) -0.005(8) 0.013(7) 0.000(8) B27 0.047(8) 0.082(12) 0.075(11) -0.005(9) 0.010(8) -0.017(8) B28 0.083(12) 0.067(12) 0.092(14) -0.019(10) 0.019(10) -0.015(10) B29 0.090(13) 0.078(14) 0.081(13) 0.013(10) 0.005(10) 0.024(11) B210 0.069(10) 0.063(11) 0.079(12) 0.012(9) 0.023(9) 0.006(8) B211 0.052(8) 0.081(13) 0.087(12) 0.025(10) 0.015(8) 0.012(8) B212 0.067(11) 0.114(19) 0.122(18) 0.044(15) 0.022(11) -0.001(11) C23 0.060(8) 0.066(9) 0.066(9) 0.019(7) 0.025(7) 0.020(7) C24 0.069(9) 0.078(11) 0.089(12) 0.020(9) 0.011(8) 0.020(8) C25 0.081(11) 0.074(12) 0.108(14) 0.011(10) 0.041(10) 0.030(9) C26 0.110(16) 0.23(3) 0.14(2) -0.03(2) 0.073(16) 0.012(18) C27 0.092(12) 0.075(13) 0.128(17) 0.051(12) 0.018(12) 0.001(10) C28 0.107(13) 0.090(13) 0.044(9) 0.003(8) 0.017(8) -0.035(10) C29 0.060(8) 0.071(10) 0.080(10) -0.012(8) 0.035(8) -0.009(7) C210 0.085(10) 0.060(10) 0.086(11) -0.004(8) 0.031(8) -0.019(8) C211 0.120(15) 0.034(9) 0.135(17) 0.012(9) 0.080(13) 0.002(9) C212 0.066(12) 0.22(3) 0.31(4) 0.16(3) -0.005(18) 0.003(15) C213 0.24(3) 0.24(3) 0.085(16) -0.004(18) 0.039(17) -0.16(3) C214 0.087(13) 0.107(17) 0.21(3) 0.011(16) 0.077(15) 0.015(11) C215 0.16(2) 0.22(3) 0.092(15) -0.010(16) 0.012(14) -0.13(2) C216 0.27(4) 0.12(2) 0.27(4) -0.01(2) 0.19(3) 0.05(2) Ir3 0.0519(3) 0.0601(4) 0.0756(4) 0.0008(3) -0.0034(2) -0.0024(2) Se31 0.0636(8) 0.0509(8) 0.0740(9) 0.0046(7) -0.0042(7) 0.0032(6) Se32 0.0659(8) 0.0533(9) 0.1048(12) 0.0086(8) -0.0140(8) -0.0069(7) O31 0.121(11) 0.25(2) 0.097(10) -0.055(12) 0.031(9) -0.084(13) O32 0.117(10) 0.159(14) 0.074(8) 0.003(8) 0.027(7) -0.010(9) C31 0.053(7) 0.060(9) 0.057(8) 0.000(6) 0.007(6) 0.000(6) C32 0.048(7) 0.060(9) 0.077(10) 0.014(7) -0.003(6) 0.003(6) B33 0.076(11) 0.130(19) 0.054(10) 0.020(11) 0.013(9) 0.015(12) B34 0.077(11) 0.089(14) 0.070(12) -0.012(10) -0.012(9) 0.001(10) B35 0.077(10) 0.062(11) 0.062(10) -0.014(8) 0.001(8) -0.003(9) B36 0.062(9) 0.059(11) 0.064(10) -0.004(8) 0.007(8) -0.015(8) B37 0.060(10) 0.072(13) 0.110(16) 0.010(11) 0.003(10) 0.005(9) B38 0.098(14) 0.072(14) 0.106(16) 0.037(12) -0.021(12) -0.013(11) B39 0.104(15) 0.124(19) 0.054(11) 0.015(11) -0.014(10) -0.023(13) B310 0.064(10) 0.089(14) 0.072(12) -0.001(10) -0.009(8) -0.011(9) B311 0.049(8) 0.081(13) 0.073(11) 0.001(9) -0.008(8) -0.006(8) B312 0.072(11) 0.101(16) 0.077(13) 0.013(11) -0.005(10) 0.005(11) C33 0.053(8) 0.095(13) 0.097(13) -0.021(10) 0.009(8) -0.011(8) C34 0.064(9) 0.136(17) 0.077(11) -0.028(11) 0.006(9) -0.008(10) C35 0.092(12) 0.117(16) 0.073(12) -0.023(11) 0.023(10) -0.013(11) C36 0.104(15) 0.17(2) 0.126(18) 0.019(16) 0.032(13) -0.036(15) C37 0.058(9) 0.18(2) 0.072(12) -0.020(14) 0.010(8) 0.001(12) C38 0.083(10) 0.052(10) 0.088(12) 0.002(9) -0.035(9) -0.021(8) C39 0.059(9) 0.124(18) 0.080(12) -0.004(13) -0.004(8) -0.005(11) C310 0.15(3) 0.15(3) 0.13(2) -0.05(2) -0.07(2) 0.07(2) C311 0.17(3) 0.11(2) 0.12(2) 0.058(17) -0.115(19) -0.08(2) C312 0.094(18) 0.69(10) 0.13(2) -0.06(4) 0.005(17) 0.05(3) C313 0.36(5) 0.076(16) 0.27(4) 0.062(19) -0.24(4) -0.08(2) C314 0.058(12) 0.68(9) 0.103(18) -0.08(3) 0.041(12) -0.05(3) C315 0.29(4) 0.20(3) 0.44(7) -0.20(4) -0.27(5) 0.17(3) C316 0.34(5) 0.25(4) 0.26(4) 0.18(4) -0.15(4) -0.20(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 Ir1 C18 2.098(16) . ? Ir1 C110 2.140(15) . ? Ir1 C17 2.162(18) . ? Ir1 C19 2.173(16) . ? Ir1 C111 2.204(15) . ? Ir1 Se12 2.3694(17) . ? Ir1 Se11 2.3791(18) . ? Se11 C11 1.990(14) . ? Se12 C12 1.957(16) . ? O11 C15 1.16(2) . ? O12 C15 1.31(2) . ? O12 C16 1.44(2) . ? C11 C12 1.58(2) . ? C11 B14 1.68(2) . ? C11 B15 1.69(3) . ? C11 B13 1.71(3) . ? C11 B16 1.74(2) . ? C12 B18 1.72(2) . ? C12 B13 1.73(2) . ? C12 B17 1.73(2) . ? C12 B16 1.75(2) . ? B13 B19 1.67(3) . ? B13 B14 1.74(3) . ? B13 B18 1.78(3) . ? B14 B15 1.76(3) . ? B14 B110 1.84(3) . ? B14 B19 1.83(3) . ? B15 B110 1.74(3) . ? B15 B16 1.77(2) . ? B15 B111 1.78(3) . ? B16 C13 1.62(2) . ? B16 B111 1.72(3) . ? B16 B17 1.79(3) . ? B17 B112 1.71(3) . ? B17 B18 1.75(3) . ? B17 B111 1.76(3) . ? B18 B19 1.72(3) . ? B18 B112 1.74(3) . ? B19 B112 1.80(3) . ? B19 B110 1.86(4) . ? B110 B111 1.73(3) . ? B110 B112 1.77(3) . ? B111 B112 1.76(3) . ? C13 C14 1.34(2) . ? C14 C15 1.49(2) . ? C17 C111 1.35(3) . ? C17 C18 1.41(3) . ? C17 C112 1.52(3) . ? C18 C113 1.48(3) . ? C18 C19 1.49(3) . ? C19 C110 1.41(3) . ? C19 C114 1.48(3) . ? C110 C111 1.38(2) . ? C110 C115 1.57(3) . ? C111 C116 1.50(2) . ? Ir2 C27 2.127(16) . ? Ir2 C211 2.140(14) . ? Ir2 C29 2.163(13) . ? Ir2 C210 2.181(14) . ? Ir2 C28 2.196(14) . ? Ir2 Se21 2.3804(17) . ? Ir2 Se22 2.3850(16) . ? Se21 C21 1.955(13) . ? Se22 C22 1.930(15) . ? O21 C25 1.16(2) . ? O22 C25 1.330(18) . ? O22 C26 1.48(2) . ? C21 C22 1.641(18) . ? C21 B23 1.73(2) . ? C21 B24 1.73(2) . ? C21 B25 1.74(2) . ? C21 B26 1.793(19) . ? C22 B27 1.723(19) . ? C22 B28 1.71(2) . ? C22 B23 1.74(2) . ? C22 B26 1.82(2) . ? B23 B24 1.75(2) . ? B23 B29 1.77(3) . ? B23 B28 1.75(2) . ? B24 B29 1.74(3) . ? B24 B210 1.75(2) . ? B24 B25 1.81(2) . ? B25 B211 1.74(3) . ? B25 B210 1.75(3) . ? B25 B26 1.77(2) . ? B26 C23 1.55(2) . ? B26 B211 1.78(2) . ? B26 B27 1.81(2) . ? B27 B211 1.78(3) . ? B27 B212 1.78(3) . ? B27 B28 1.79(3) . ? B28 B29 1.82(3) . ? B28 B212 1.81(3) . ? B29 B210 1.77(3) . ? B29 B212 1.79(3) . ? B210 B211 1.80(2) . ? B210 B212 1.80(3) . ? B211 B212 1.81(3) . ? C23 C24 1.333(19) . ? C24 C25 1.52(2) . ? C27 C28 1.40(3) . ? C27 C211 1.42(3) . ? C27 C212 1.54(3) . ? C28 C29 1.38(2) . ? C28 C213 1.47(3) . ? C29 C210 1.45(2) . ? C29 C214 1.49(2) . ? C210 C211 1.41(2) . ? C210 C215 1.56(2) . ? C211 C216 1.51(3) . ? Ir3 C310 2.13(2) . ? Ir3 C37 2.134(17) . ? Ir3 C311 2.151(18) . ? Ir3 C39 2.157(16) . ? Ir3 C38 2.172(13) . ? Ir3 Se31 2.3778(16) . ? Ir3 Se32 2.3801(16) . ? Se31 C31 1.956(12) . ? Se32 C32 1.955(14) . ? O31 C35 1.204(19) . ? O32 C35 1.34(2) . ? O32 C36 1.51(2) . ? C31 C32 1.635(19) . ? C31 B34 1.68(2) . ? C31 B33 1.72(2) . ? C31 B35 1.72(2) . ? C31 B36 1.79(2) . ? C32 B33 1.72(2) . ? C32 B38 1.71(2) . ? C32 B37 1.73(2) . ? C32 B36 1.79(2) . ? B33 B38 1.72(3) . ? B33 B39 1.75(2) . ? B33 B34 1.79(3) . ? B34 B35 1.73(3) . ? B34 B310 1.75(2) . ? B34 B39 1.80(3) . ? B35 B310 1.72(2) . ? B35 B311 1.80(2) . ? B35 B36 1.81(2) . ? B36 C33 1.51(2) . ? B36 B311 1.79(2) . ? B36 B37 1.80(3) . ? B37 B311 1.79(3) . ? B37 B312 1.81(3) . ? B37 B38 1.87(3) . ? B38 B312 1.76(3) . ? B38 B39 1.76(3) . ? B39 B312 1.76(3) . ? B39 B310 1.83(3) . ? B310 B311 1.76(3) . ? B310 B312 1.83(3) . ? B311 B312 1.78(3) . ? C33 C34 1.32(2) . ? C34 C35 1.46(2) . ? C37 C38 1.40(3) . ? C37 C311 1.47(4) . ? C37 C312 1.54(3) . ? C38 C39 1.42(3) . ? C38 C313 1.50(2) . ? C39 C310 1.31(4) . ? C39 C314 1.43(3) . ? C310 C311 1.31(4) . ? C310 C315 1.57(4) . ? C311 C316 1.56(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C18 Ir1 C110 64.3(7) . . ? C18 Ir1 C17 38.5(9) . . ? C110 Ir1 C17 61.9(7) . . ? C18 Ir1 C19 40.8(10) . . ? C110 Ir1 C19 38.1(7) . . ? C17 Ir1 C19 65.2(8) . . ? C18 Ir1 C111 63.2(7) . . ? C110 Ir1 C111 37.0(6) . . ? C17 Ir1 C111 36.1(7) . . ? C19 Ir1 C111 63.9(6) . . ? C18 Ir1 Se12 115.1(9) . . ? C110 Ir1 Se12 118.9(5) . . ? C17 Ir1 Se12 152.8(8) . . ? C19 Ir1 Se12 98.4(5) . . ? C111 Ir1 Se12 155.7(5) . . ? C18 Ir1 Se11 132.5(11) . . ? C110 Ir1 Se11 133.1(5) . . ? C17 Ir1 Se11 103.4(6) . . ? C19 Ir1 Se11 167.5(5) . . ? C111 Ir1 Se11 104.0(4) . . ? Se12 Ir1 Se11 94.09(6) . . ? C11 Se11 Ir1 103.6(4) . . ? C12 Se12 Ir1 104.3(4) . . ? C15 O12 C16 117.4(17) . . ? C12 C11 B14 114.2(12) . . ? C12 C11 B15 113.4(12) . . ? B14 C11 B15 63.2(11) . . ? C12 C11 B13 63.3(10) . . ? B14 C11 B13 61.9(12) . . ? B15 C11 B13 114.2(14) . . ? C12 C11 B16 63.7(9) . . ? B14 C11 B16 115.9(13) . . ? B15 C11 B16 62.0(10) . . ? B13 C11 B16 117.0(12) . . ? C12 C11 Se11 118.1(10) . . ? B14 C11 Se11 116.4(11) . . ? B15 C11 Se11 119.7(11) . . ? B13 C11 Se11 115.4(11) . . ? B16 C11 Se11 118.0(10) . . ? C11 C12 B18 111.4(11) . . ? C11 C12 B13 62.1(10) . . ? B18 C12 B13 62.2(10) . . ? C11 C12 B17 111.1(13) . . ? B18 C12 B17 61.0(11) . . ? B13 C12 B17 112.6(13) . . ? C11 C12 B16 62.5(10) . . ? B18 C12 B16 112.9(14) . . ? B13 C12 B16 115.0(13) . . ? B17 C12 B16 61.8(11) . . ? C11 C12 Se12 119.3(10) . . ? B18 C12 Se12 120.2(11) . . ? B13 C12 Se12 117.9(12) . . ? B17 C12 Se12 120.3(10) . . ? B16 C12 Se12 117.1(9) . . ? B19 B13 C11 106.5(17) . . ? B19 B13 C12 105.3(15) . . ? C11 B13 C12 54.7(9) . . ? B19 B13 B14 64.7(14) . . ? C11 B13 B14 58.1(11) . . ? C12 B13 B14 104.0(15) . . ? B19 B13 B18 59.5(12) . . ? C11 B13 B18 102.8(13) . . ? C12 B13 B18 58.8(10) . . ? B14 B13 B18 110.6(17) . . ? C11 B14 B13 60.0(10) . . ? C11 B14 B15 58.7(11) . . ? B13 B14 B15 108.9(13) . . ? C11 B14 B110 101.4(14) . . ? B13 B14 B110 105.5(14) . . ? B15 B14 B110 57.8(13) . . ? C11 B14 B19 101.3(12) . . ? B13 B14 B19 55.9(12) . . ? B15 B14 B19 106.9(15) . . ? B110 B14 B19 61.0(14) . . ? C11 B15 B110 105.0(15) . . ? C11 B15 B14 58.1(11) . . ? B110 B15 B14 63.2(14) . . ? C11 B15 B16 60.3(10) . . ? B110 B15 B16 106.9(14) . . ? B14 B15 B16 110.1(14) . . ? C11 B15 B111 103.5(13) . . ? B110 B15 B111 58.8(13) . . ? B14 B15 B111 109.7(15) . . ? B16 B15 B111 58.1(11) . . ? C13 B16 B111 133.6(16) . . ? C13 B16 C11 115.7(13) . . ? B111 B16 C11 104.0(13) . . ? C13 B16 C12 118.0(12) . . ? B111 B16 C12 104.4(13) . . ? C11 B16 C12 53.8(9) . . ? C13 B16 B15 122.1(14) . . ? B111 B16 B15 61.4(11) . . ? C11 B16 B15 57.7(10) . . ? C12 B16 B15 101.9(13) . . ? C13 B16 B17 128.1(14) . . ? B111 B16 B17 60.2(11) . . ? C11 B16 B17 101.6(13) . . ? C12 B16 B17 58.6(10) . . ? B15 B16 B17 107.9(13) . . ? B112 B17 C12 104.6(13) . . ? B112 B17 B18 60.2(12) . . ? C12 B17 B18 59.2(10) . . ? B112 B17 B111 60.8(13) . . ? C12 B17 B111 103.6(13) . . ? B18 B17 B111 108.8(15) . . ? B112 B17 B16 107.7(14) . . ? C12 B17 B16 59.6(10) . . ? B18 B17 B16 109.7(13) . . ? B111 B17 B16 58.0(11) . . ? B19 B18 C12 103.5(14) . . ? B19 B18 B112 62.6(15) . . ? C12 B18 B112 103.9(16) . . ? B19 B18 B17 109.5(17) . . ? C12 B18 B17 59.8(10) . . ? B112 B18 B17 58.7(13) . . ? B19 B18 B13 57.1(13) . . ? C12 B18 B13 59.0(10) . . ? B112 B18 B13 107.1(16) . . ? B17 B18 B13 109.0(14) . . ? B13 B19 B18 63.4(12) . . ? B13 B19 B112 109.3(14) . . ? B18 B19 B112 59.2(13) . . ? B13 B19 B14 59.4(13) . . ? B18 B19 B14 109.5(14) . . ? B112 B19 B14 106.6(16) . . ? B13 B19 B110 107.3(16) . . ? B18 B19 B110 106.1(15) . . ? B112 B19 B110 57.9(14) . . ? B14 B19 B110 59.7(13) . . ? B111 B110 B15 61.8(12) . . ? B111 B110 B112 60.3(13) . . ? B15 B110 B112 108.8(15) . . ? B111 B110 B14 108.8(14) . . ? B15 B110 B14 59.0(12) . . ? B112 B110 B14 107.4(16) . . ? B111 B110 B19 107.5(15) . . ? B15 B110 B19 106.5(16) . . ? B112 B110 B19 59.2(14) . . ? B14 B110 B19 59.3(14) . . ? B16 B111 B110 109.3(16) . . ? B16 B111 B112 108.7(17) . . ? B110 B111 B112 61.1(14) . . ? B16 B111 B17 61.8(11) . . ? B110 B111 B17 108.1(17) . . ? B112 B111 B17 58.2(12) . . ? B16 B111 B15 60.5(11) . . ? B110 B111 B15 59.4(12) . . ? B112 B111 B15 107.6(17) . . ? B17 B111 B15 108.4(15) . . ? B17 B112 B18 61.1(12) . . ? B17 B112 B111 61.1(13) . . ? B18 B112 B111 109.8(16) . . ? B17 B112 B110 108.4(16) . . ? B18 B112 B110 109.4(16) . . ? B111 B112 B110 58.7(14) . . ? B17 B112 B19 108.0(16) . . ? B18 B112 B19 58.2(13) . . ? B111 B112 B19 109.2(16) . . ? B110 B112 B19 62.9(15) . . ? C14 C13 B16 131.6(16) . . ? C13 C14 C15 126.9(16) . . ? O11 C15 O12 120(2) . . ? O11 C15 C14 128.8(18) . . ? O12 C15 C14 111.2(17) . . ? C111 C17 C18 110(2) . . ? C111 C17 C112 131(3) . . ? C18 C17 C112 119(3) . . ? C111 C17 Ir1 73.6(11) . . ? C18 C17 Ir1 68.3(10) . . ? C112 C17 Ir1 127.4(16) . . ? C17 C18 C113 134(4) . . ? C17 C18 C19 107.6(15) . . ? C113 C18 C19 118(4) . . ? C17 C18 Ir1 73.2(11) . . ? C113 C18 Ir1 124.2(13) . . ? C19 C18 Ir1 72.3(9) . . ? C110 C19 C114 128(3) . . ? C110 C19 C18 102.2(17) . . ? C114 C19 C18 129(3) . . ? C110 C19 Ir1 69.7(9) . . ? C114 C19 Ir1 125.0(14) . . ? C18 C19 Ir1 66.9(10) . . ? C111 C110 C19 112.3(17) . . ? C111 C110 C115 123(2) . . ? C19 C110 C115 124(2) . . ? C111 C110 Ir1 74.0(10) . . ? C19 C110 Ir1 72.2(10) . . ? C115 C110 Ir1 126.0(12) . . ? C17 C111 C110 108.1(17) . . ? C17 C111 C116 122(2) . . ? C110 C111 C116 129(2) . . ? C17 C111 Ir1 70.3(10) . . ? C110 C111 Ir1 69.0(9) . . ? C116 C111 Ir1 128.8(13) . . ? C27 Ir2 C211 38.8(7) . . ? C27 Ir2 C29 63.9(7) . . ? C211 Ir2 C29 64.2(6) . . ? C27 Ir2 C210 64.6(7) . . ? C211 Ir2 C210 38.2(6) . . ? C29 Ir2 C210 39.0(5) . . ? C27 Ir2 C28 37.8(7) . . ? C211 Ir2 C28 63.1(7) . . ? C29 Ir2 C28 36.8(6) . . ? C210 Ir2 C28 63.0(6) . . ? C27 Ir2 Se21 142.4(7) . . ? C211 Ir2 Se21 109.0(6) . . ? C29 Ir2 Se21 129.1(4) . . ? C210 Ir2 Se21 102.7(4) . . ? C28 Ir2 Se21 165.1(4) . . ? C27 Ir2 Se22 107.1(6) . . ? C211 Ir2 Se22 142.7(6) . . ? C29 Ir2 Se22 122.6(4) . . ? C210 Ir2 Se22 161.3(4) . . ? C28 Ir2 Se22 99.8(4) . . ? Se21 Ir2 Se22 93.65(6) . . ? C21 Se21 Ir2 105.0(4) . . ? C22 Se22 Ir2 104.8(4) . . ? C25 O22 C26 112.7(16) . . ? C22 C21 B23 61.9(8) . . ? C22 C21 B24 110.1(11) . . ? B23 C21 B24 60.6(9) . . ? C22 C21 B25 110.1(11) . . ? B23 C21 B25 112.5(11) . . ? B24 C21 B25 62.9(9) . . ? C22 C21 B26 63.8(8) . . ? B23 C21 B26 116.3(10) . . ? B24 C21 B26 113.7(10) . . ? B25 C21 B26 60.2(9) . . ? C22 C21 Se21 117.3(9) . . ? B23 C21 Se21 116.8(9) . . ? B24 C21 Se21 122.0(9) . . ? B25 C21 Se21 122.9(10) . . ? B26 C21 Se21 116.0(9) . . ? C21 C22 B27 110.1(11) . . ? C21 C22 B28 111.0(12) . . ? B27 C22 B28 63.0(10) . . ? C21 C22 B23 61.7(8) . . ? B27 C22 B23 112.5(12) . . ? B28 C22 B23 61.2(10) . . ? C21 C22 B26 62.1(8) . . ? B27 C22 B26 61.5(9) . . ? B28 C22 B26 114.8(12) . . ? B23 C22 B26 114.7(11) . . ? C21 C22 Se22 119.0(9) . . ? B27 C22 Se22 122.2(9) . . ? B28 C22 Se22 119.0(10) . . ? B23 C22 Se22 116.3(9) . . ? B26 C22 Se22 118.2(10) . . ? C21 B23 C22 56.4(8) . . ? C21 B23 B24 59.5(9) . . ? C22 B23 B24 104.9(11) . . ? C21 B23 B29 105.3(11) . . ? C22 B23 B29 106.1(12) . . ? B24 B23 B29 59.2(10) . . ? C21 B23 B28 104.6(11) . . ? C22 B23 B28 58.6(10) . . ? B24 B23 B28 108.8(13) . . ? B29 B23 B28 62.0(11) . . ? C21 B24 B29 107.0(12) . . ? C21 B24 B23 59.8(9) . . ? B29 B24 B23 61.1(11) . . ? C21 B24 B210 105.5(11) . . ? B29 B24 B210 60.8(11) . . ? B23 B24 B210 109.5(13) . . ? C21 B24 B25 58.8(9) . . ? B29 B24 B25 108.0(13) . . ? B23 B24 B25 108.6(12) . . ? B210 B24 B25 58.9(10) . . ? B211 B25 C21 106.6(13) . . ? B211 B25 B210 61.9(11) . . ? C21 B25 B210 104.9(12) . . ? B211 B25 B26 61.0(10) . . ? C21 B25 B26 61.4(9) . . ? B210 B25 B26 111.8(14) . . ? B211 B25 B24 108.7(14) . . ? C21 B25 B24 58.3(9) . . ? B210 B25 B24 58.9(9) . . ? B26 B25 B24 110.8(12) . . ? C23 B26 B25 131.9(14) . . ? C23 B26 B211 134.3(12) . . ? B25 B26 B211 58.6(10) . . ? C23 B26 C21 120.3(12) . . ? B25 B26 C21 58.4(8) . . ? B211 B26 C21 102.6(11) . . ? C23 B26 B27 121.8(12) . . ? B25 B26 B27 104.2(13) . . ? B211 B26 B27 59.3(10) . . ? C21 B26 B27 99.7(11) . . ? C23 B26 C22 115.1(12) . . ? B25 B26 C22 100.9(11) . . ? B211 B26 C22 102.1(12) . . ? C21 B26 C22 54.0(7) . . ? B27 B26 C22 56.6(8) . . ? C22 B27 B211 106.2(11) . . ? C22 B27 B212 105.6(12) . . ? B211 B27 B212 61.0(12) . . ? C22 B27 B28 58.1(9) . . ? B211 B27 B28 109.5(13) . . ? B212 B27 B28 60.8(11) . . ? C22 B27 B26 61.9(9) . . ? B211 B27 B26 59.5(10) . . ? B212 B27 B26 110.0(14) . . ? B28 B27 B26 110.9(11) . . ? C22 B28 B23 60.2(9) . . ? C22 B28 B27 58.9(9) . . ? B23 B28 B27 108.4(13) . . ? C22 B28 B29 105.5(13) . . ? B23 B28 B29 59.5(11) . . ? B27 B28 B29 106.5(14) . . ? C22 B28 B212 105.2(14) . . ? B23 B28 B212 107.4(14) . . ? B27 B28 B212 59.4(11) . . ? B29 B28 B212 59.1(11) . . ? B24 B29 B23 59.7(11) . . ? B24 B29 B210 59.9(10) . . ? B23 B29 B210 107.7(13) . . ? B24 B29 B212 108.2(14) . . ? B23 B29 B212 107.6(13) . . ? B210 B29 B212 60.7(12) . . ? B24 B29 B28 106.3(13) . . ? B23 B29 B28 58.5(10) . . ? B210 B29 B28 108.0(13) . . ? B212 B29 B28 60.3(11) . . ? B25 B210 B24 62.2(10) . . ? B25 B210 B29 109.5(13) . . ? B24 B210 B29 59.3(11) . . ? B25 B210 B211 58.7(10) . . ? B24 B210 B211 108.8(12) . . ? B29 B210 B211 109.2(13) . . ? B25 B210 B212 107.4(14) . . ? B24 B210 B212 107.4(13) . . ? B29 B210 B212 60.2(11) . . ? B211 B210 B212 60.5(11) . . ? B25 B211 B27 107.0(12) . . ? B25 B211 B26 60.4(10) . . ? B27 B211 B26 61.2(10) . . ? B25 B211 B210 59.4(10) . . ? B27 B211 B210 106.8(12) . . ? B26 B211 B210 109.2(12) . . ? B25 B211 B212 107.3(12) . . ? B27 B211 B212 59.6(11) . . ? B26 B211 B212 110.3(13) . . ? B210 B211 B212 59.7(10) . . ? B27 B212 B29 108.1(14) . . ? B27 B212 B211 59.4(11) . . ? B29 B212 B211 107.7(16) . . ? B27 B212 B210 106.6(16) . . ? B29 B212 B210 59.0(11) . . ? B211 B212 B210 59.8(12) . . ? B27 B212 B28 59.9(11) . . ? B29 B212 B28 60.6(11) . . ? B211 B212 B28 107.5(14) . . ? B210 B212 B28 106.9(14) . . ? C24 C23 B26 130.6(14) . . ? C23 C24 C25 126.5(14) . . ? O21 C25 O22 124.9(16) . . ? O21 C25 C24 127.8(15) . . ? O22 C25 C24 107.3(15) . . ? C28 C27 C211 107.2(15) . . ? C28 C27 C212 121(2) . . ? C211 C27 C212 131(2) . . ? C28 C27 Ir2 73.8(9) . . ? C211 C27 Ir2 71.1(10) . . ? C212 C27 Ir2 124.1(13) . . ? C29 C28 C27 109.6(15) . . ? C29 C28 C213 128(2) . . ? C27 C28 C213 122(2) . . ? C29 C28 Ir2 70.3(8) . . ? C27 C28 Ir2 68.4(9) . . ? C213 C28 Ir2 127.7(13) . . ? C28 C29 C210 108.1(14) . . ? C28 C29 C214 128.0(17) . . ? C210 C29 C214 123.8(16) . . ? C28 C29 Ir2 72.9(8) . . ? C210 C29 Ir2 71.1(8) . . ? C214 C29 Ir2 124.9(12) . . ? C211 C210 C29 106.0(14) . . ? C211 C210 C215 129.5(19) . . ? C29 C210 C215 124.5(17) . . ? C211 C210 Ir2 69.3(8) . . ? C29 C210 Ir2 69.9(8) . . ? C215 C210 Ir2 125.8(12) . . ? C210 C211 C27 108.8(15) . . ? C210 C211 C216 129(2) . . ? C27 C211 C216 123(2) . . ? C210 C211 Ir2 72.5(9) . . ? C27 C211 Ir2 70.1(9) . . ? C216 C211 Ir2 125.7(14) . . ? C310 Ir3 C37 63.9(9) . . ? C310 Ir3 C311 35.6(11) . . ? C37 Ir3 C311 40.1(10) . . ? C310 Ir3 C39 35.5(11) . . ? C37 Ir3 C39 63.6(7) . . ? C311 Ir3 C39 60.2(10) . . ? C310 Ir3 C38 62.2(10) . . ? C37 Ir3 C38 37.9(7) . . ? C311 Ir3 C38 62.9(7) . . ? C39 Ir3 C38 38.2(7) . . ? C310 Ir3 Se31 103.3(9) . . ? C37 Ir3 Se31 137.1(8) . . ? C311 Ir3 Se31 105.1(6) . . ? C39 Ir3 Se31 129.9(7) . . ? C38 Ir3 Se31 165.5(4) . . ? C310 Ir3 Se32 156.0(13) . . ? C37 Ir3 Se32 113.3(7) . . ? C311 Ir3 Se32 152.7(12) . . ? C39 Ir3 Se32 120.6(7) . . ? C38 Ir3 Se32 100.2(4) . . ? Se31 Ir3 Se32 93.91(6) . . ? C31 Se31 Ir3 105.0(4) . . ? C32 Se32 Ir3 104.6(4) . . ? C35 O32 C36 116.9(15) . . ? C32 C31 B34 112.5(12) . . ? C32 C31 B33 61.6(10) . . ? B34 C31 B33 63.8(11) . . ? C32 C31 B35 111.7(10) . . ? B34 C31 B35 61.2(10) . . ? B33 C31 B35 114.1(11) . . ? C32 C31 B36 62.8(8) . . ? B34 C31 B36 114.1(11) . . ? B33 C31 B36 115.8(11) . . ? B35 C31 B36 62.3(8) . . ? C32 C31 Se31 117.6(8) . . ? B34 C31 Se31 120.4(10) . . ? B33 C31 Se31 116.5(9) . . ? B35 C31 Se31 121.1(10) . . ? B36 C31 Se31 116.0(9) . . ? C31 C32 B33 61.6(10) . . ? C31 C32 B38 110.1(12) . . ? B33 C32 B38 60.4(11) . . ? C31 C32 B37 111.7(11) . . ? B33 C32 B37 115.4(12) . . ? B38 C32 B37 65.6(11) . . ? C31 C32 B36 62.7(9) . . ? B33 C32 B36 115.6(12) . . ? B38 C32 B36 115.7(11) . . ? B37 C32 B36 61.5(9) . . ? C31 C32 Se32 118.5(8) . . ? B33 C32 Se32 114.7(10) . . ? B38 C32 Se32 118.7(10) . . ? B37 C32 Se32 120.9(11) . . ? B36 C32 Se32 118.5(9) . . ? C31 B33 C32 56.8(9) . . ? C31 B33 B38 105.7(14) . . ? C32 B33 B38 59.6(11) . . ? C31 B33 B39 105.3(14) . . ? C32 B33 B39 105.9(14) . . ? B38 B33 B39 61.0(12) . . ? C31 B33 B34 57.0(10) . . ? C32 B33 B34 103.3(13) . . ? B38 B33 B34 109.2(14) . . ? B39 B33 B34 61.2(12) . . ? C31 B34 B35 60.5(10) . . ? C31 B34 B310 105.7(14) . . ? B35 B34 B310 59.3(11) . . ? C31 B34 B33 59.2(10) . . ? B35 B34 B33 109.7(14) . . ? B310 B34 B33 108.4(14) . . ? C31 B34 B39 104.5(14) . . ? B35 B34 B39 109.4(15) . . ? B310 B34 B39 62.1(11) . . ? B33 B34 B39 58.1(11) . . ? C31 B35 B310 105.3(13) . . ? C31 B35 B34 58.3(9) . . ? B310 B35 B34 60.9(10) . . ? C31 B35 B311 104.1(12) . . ? B310 B35 B311 60.0(11) . . ? B34 B35 B311 108.0(14) . . ? C31 B35 B36 60.7(9) . . ? B310 B35 B36 109.6(13) . . ? B34 B35 B36 110.4(13) . . ? B311 B35 B36 59.3(9) . . ? C33 B36 B311 136.0(14) . . ? C33 B36 C32 116.2(12) . . ? B311 B36 C32 101.5(11) . . ? C33 B36 C31 118.1(12) . . ? B311 B36 C31 101.7(11) . . ? C32 B36 C31 54.5(8) . . ? C33 B36 B37 122.9(14) . . ? B311 B36 B37 59.9(10) . . ? C32 B36 B37 57.7(9) . . ? C31 B36 B37 102.0(12) . . ? C33 B36 B35 127.8(14) . . ? B311 B36 B35 59.9(9) . . ? C32 B36 B35 100.8(12) . . ? C31 B36 B35 57.0(9) . . ? B37 B36 B35 107.4(13) . . ? C32 B37 B311 103.6(13) . . ? C32 B37 B36 60.8(9) . . ? B311 B37 B36 59.7(9) . . ? C32 B37 B312 100.7(13) . . ? B311 B37 B312 59.1(11) . . ? B36 B37 B312 107.0(14) . . ? C32 B37 B38 56.6(9) . . ? B311 B37 B38 104.8(15) . . ? B36 B37 B38 107.8(13) . . ? B312 B37 B38 57.2(11) . . ? C32 B38 B33 60.0(10) . . ? C32 B38 B312 103.7(14) . . ? B33 B38 B312 107.8(15) . . ? C32 B38 B39 105.6(13) . . ? B33 B38 B39 60.1(12) . . ? B312 B38 B39 59.9(12) . . ? C32 B38 B37 57.8(10) . . ? B33 B38 B37 108.6(14) . . ? B312 B38 B37 59.9(12) . . ? B39 B38 B37 108.6(15) . . ? B33 B39 B38 58.9(11) . . ? B33 B39 B312 106.9(15) . . ? B38 B39 B312 60.0(13) . . ? B33 B39 B34 60.7(11) . . ? B38 B39 B34 107.2(13) . . ? B312 B39 B34 106.4(15) . . ? B33 B39 B310 106.8(14) . . ? B38 B39 B310 108.4(16) . . ? B312 B39 B310 61.1(12) . . ? B34 B39 B310 57.4(11) . . ? B35 B310 B34 59.8(10) . . ? B35 B310 B311 62.2(10) . . ? B34 B310 B311 108.9(12) . . ? B35 B310 B312 108.3(13) . . ? B34 B310 B312 105.9(13) . . ? B311 B310 B312 59.5(11) . . ? B35 B310 B39 108.5(12) . . ? B34 B310 B39 60.4(11) . . ? B311 B310 B39 106.8(14) . . ? B312 B310 B39 57.5(12) . . ? B310 B311 B36 109.0(12) . . ? B310 B311 B312 62.1(12) . . ? B36 B311 B312 109.2(12) . . ? B310 B311 B37 111.4(14) . . ? B36 B311 B37 60.4(9) . . ? B312 B311 B37 61.1(11) . . ? B310 B311 B35 57.8(10) . . ? B36 B311 B35 60.8(9) . . ? B312 B311 B35 107.0(13) . . ? B37 B311 B35 108.6(11) . . ? B38 B312 B311 109.8(13) . . ? B38 B312 B39 60.0(12) . . ? B311 B312 B39 109.1(14) . . ? B38 B312 B310 108.6(13) . . ? B311 B312 B310 58.4(11) . . ? B39 B312 B310 61.4(12) . . ? B38 B312 B37 62.9(12) . . ? B311 B312 B37 59.8(10) . . ? B39 B312 B37 111.0(13) . . ? B310 B312 B37 107.4(13) . . ? C34 C33 B36 131.6(14) . . ? C33 C34 C35 128.7(16) . . ? O31 C35 O32 120.3(17) . . ? O31 C35 C34 125.2(18) . . ? O32 C35 C34 114.1(16) . . ? C38 C37 C311 103.7(19) . . ? C38 C37 C312 125(3) . . ? C311 C37 C312 131(3) . . ? C38 C37 Ir3 72.5(9) . . ? C311 C37 Ir3 70.6(11) . . ? C312 C37 Ir3 125.7(13) . . ? C37 C38 C39 106.8(16) . . ? C37 C38 C313 126(3) . . ? C39 C38 C313 127(3) . . ? C37 C38 Ir3 69.6(9) . . ? C39 C38 Ir3 70.3(9) . . ? C313 C38 Ir3 123.8(12) . . ? C310 C39 C38 109(2) . . ? C310 C39 C314 117(3) . . ? C38 C39 C314 134(3) . . ? C310 C39 Ir3 70.9(14) . . ? C38 C39 Ir3 71.5(9) . . ? C314 C39 Ir3 127.7(14) . . ? C311 C310 C39 112(3) . . ? C311 C310 C315 118(5) . . ? C39 C310 C315 130(4) . . ? C311 C310 Ir3 73.3(17) . . ? C39 C310 Ir3 73.5(13) . . ? C315 C310 Ir3 129.5(18) . . ? C310 C311 C37 109(2) . . ? C310 C311 C316 128(4) . . ? C37 C311 C316 124(4) . . ? C310 C311 Ir3 71.2(14) . . ? C37 C311 Ir3 69.3(11) . . ? C316 C311 Ir3 126.8(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C18 Ir1 Se11 C11 123.7(8) . . . . ? C110 Ir1 Se11 C11 -143.3(7) . . . . ? C17 Ir1 Se11 C11 152.8(8) . . . . ? C19 Ir1 Se11 C11 176(4) . . . . ? C111 Ir1 Se11 C11 -170.0(7) . . . . ? Se12 Ir1 Se11 C11 -6.3(5) . . . . ? C18 Ir1 Se12 C12 -135.9(11) . . . . ? C110 Ir1 Se12 C12 150.9(7) . . . . ? C17 Ir1 Se12 C12 -124.9(12) . . . . ? C19 Ir1 Se12 C12 -175.0(9) . . . . ? C111 Ir1 Se12 C12 144.1(12) . . . . ? Se11 Ir1 Se12 C12 5.5(4) . . . . ? Ir1 Se11 C11 C12 6.0(11) . . . . ? Ir1 Se11 C11 B14 147.7(12) . . . . ? Ir1 Se11 C11 B15 -139.5(11) . . . . ? Ir1 Se11 C11 B13 78.0(11) . . . . ? Ir1 Se11 C11 B16 -67.4(11) . . . . ? B14 C11 C12 B18 3(2) . . . . ? B15 C11 C12 B18 -67.1(17) . . . . ? B13 C11 C12 B18 39.2(15) . . . . ? B16 C11 C12 B18 -105.5(15) . . . . ? Se11 C11 C12 B18 145.2(12) . . . . ? B14 C11 C12 B13 -36.4(15) . . . . ? B15 C11 C12 B13 -106.3(15) . . . . ? B16 C11 C12 B13 -144.7(13) . . . . ? Se11 C11 C12 B13 106.1(13) . . . . ? B14 C11 C12 B17 68.7(16) . . . . ? B15 C11 C12 B17 -1.2(16) . . . . ? B13 C11 C12 B17 105.1(14) . . . . ? B16 C11 C12 B17 -39.5(11) . . . . ? Se11 C11 C12 B17 -148.8(10) . . . . ? B14 C11 C12 B16 108.2(15) . . . . ? B15 C11 C12 B16 38.3(12) . . . . ? B13 C11 C12 B16 144.7(13) . . . . ? Se11 C11 C12 B16 -109.3(12) . . . . ? B14 C11 C12 Se12 -144.5(12) . . . . ? B15 C11 C12 Se12 145.6(11) . . . . ? B13 C11 C12 Se12 -108.1(14) . . . . ? B16 C11 C12 Se12 107.3(11) . . . . ? Se11 C11 C12 Se12 -2.0(15) . . . . ? Ir1 Se12 C12 C11 -3.1(12) . . . . ? Ir1 Se12 C12 B18 -147.5(11) . . . . ? Ir1 Se12 C12 B13 -75.0(11) . . . . ? Ir1 Se12 C12 B17 140.6(10) . . . . ? Ir1 Se12 C12 B16 69.0(11) . . . . ? C12 C11 B13 B19 -97.3(15) . . . . ? B14 C11 B13 B19 44.8(14) . . . . ? B15 C11 B13 B19 7.9(18) . . . . ? B16 C11 B13 B19 -61.7(18) . . . . ? Se11 C11 B13 B19 152.5(12) . . . . ? B14 C11 B13 C12 142.1(15) . . . . ? B15 C11 B13 C12 105.2(14) . . . . ? B16 C11 B13 C12 35.6(13) . . . . ? Se11 C11 B13 C12 -110.2(12) . . . . ? C12 C11 B13 B14 -142.1(15) . . . . ? B15 C11 B13 B14 -36.9(14) . . . . ? B16 C11 B13 B14 -106.5(15) . . . . ? Se11 C11 B13 B14 107.7(13) . . . . ? C12 C11 B13 B18 -35.6(12) . . . . ? B14 C11 B13 B18 106.5(16) . . . . ? B15 C11 B13 B18 69.6(17) . . . . ? B16 C11 B13 B18 -0.1(19) . . . . ? Se11 C11 B13 B18 -145.8(12) . . . . ? C11 C12 B13 B19 99.6(17) . . . . ? B18 C12 B13 B19 -38.7(15) . . . . ? B17 C12 B13 B19 -3(2) . . . . ? B16 C12 B13 B19 65.1(18) . . . . ? Se12 C12 B13 B19 -150.1(13) . . . . ? B18 C12 B13 C11 -138.3(15) . . . . ? B17 C12 B13 C11 -102.7(14) . . . . ? B16 C12 B13 C11 -34.5(12) . . . . ? Se12 C12 B13 C11 110.3(12) . . . . ? C11 C12 B13 B14 32.5(12) . . . . ? B18 C12 B13 B14 -105.8(17) . . . . ? B17 C12 B13 B14 -70.2(16) . . . . ? B16 C12 B13 B14 -2.0(18) . . . . ? Se12 C12 B13 B14 142.8(12) . . . . ? C11 C12 B13 B18 138.3(15) . . . . ? B17 C12 B13 B18 35.6(15) . . . . ? B16 C12 B13 B18 103.8(15) . . . . ? Se12 C12 B13 B18 -111.4(13) . . . . ? C12 C11 B14 B13 37.0(14) . . . . ? B15 C11 B14 B13 142.1(14) . . . . ? B16 C11 B14 B13 108.2(15) . . . . ? Se11 C11 B14 B13 -106.2(13) . . . . ? C12 C11 B14 B15 -105.2(15) . . . . ? B13 C11 B14 B15 -142.1(14) . . . . ? B16 C11 B14 B15 -33.9(13) . . . . ? Se11 C11 B14 B15 111.7(13) . . . . ? C12 C11 B14 B110 -64.5(18) . . . . ? B15 C11 B14 B110 40.7(13) . . . . ? B13 C11 B14 B110 -101.5(15) . . . . ? B16 C11 B14 B110 6.7(19) . . . . ? Se11 C11 B14 B110 152.3(12) . . . . ? C12 C11 B14 B19 -2(2) . . . . ? B15 C11 B14 B19 103.0(16) . . . . ? B13 C11 B14 B19 -39.1(14) . . . . ? B16 C11 B14 B19 69.1(18) . . . . ? Se11 C11 B14 B19 -145.3(13) . . . . ? B19 B13 B14 C11 -131.6(15) . . . . ? C12 B13 B14 C11 -31.1(11) . . . . ? B18 B13 B14 C11 -92.5(14) . . . . ? B19 B13 B14 B15 -97.9(16) . . . . ? C11 B13 B14 B15 33.7(13) . . . . ? C12 B13 B14 B15 2.6(19) . . . . ? B18 B13 B14 B15 -58.9(19) . . . . ? B19 B13 B14 B110 -37.3(15) . . . . ? C11 B13 B14 B110 94.4(15) . . . . ? C12 B13 B14 B110 63.3(17) . . . . ? B18 B13 B14 B110 1.8(19) . . . . ? C11 B13 B14 B19 131.6(15) . . . . ? C12 B13 B14 B19 100.6(15) . . . . ? B18 B13 B14 B19 39.1(14) . . . . ? C12 C11 B15 B110 62.2(17) . . . . ? B14 C11 B15 B110 -44.2(14) . . . . ? B13 C11 B15 B110 -7.8(18) . . . . ? B16 C11 B15 B110 101.2(15) . . . . ? Se11 C11 B15 B110 -150.8(12) . . . . ? C12 C11 B15 B14 106.4(14) . . . . ? B13 C11 B15 B14 36.4(13) . . . . ? B16 C11 B15 B14 145.4(14) . . . . ? Se11 C11 B15 B14 -106.6(13) . . . . ? C12 C11 B15 B16 -39.0(12) . . . . ? B14 C11 B15 B16 -145.4(14) . . . . ? B13 C11 B15 B16 -109.0(14) . . . . ? Se11 C11 B15 B16 108.0(12) . . . . ? C12 C11 B15 B111 1.4(17) . . . . ? B14 C11 B15 B111 -105.0(15) . . . . ? B13 C11 B15 B111 -68.6(17) . . . . ? B16 C11 B15 B111 40.4(13) . . . . ? Se11 C11 B15 B111 148.4(12) . . . . ? B13 B14 B15 C11 -34.2(13) . . . . ? B110 B14 B15 C11 -131.0(14) . . . . ? B19 B14 B15 C11 -93.1(14) . . . . ? C11 B14 B15 B110 131.0(14) . . . . ? B13 B14 B15 B110 96.8(16) . . . . ? B19 B14 B15 B110 37.9(14) . . . . ? C11 B14 B15 B16 31.7(12) . . . . ? B13 B14 B15 B16 -2(2) . . . . ? B110 B14 B15 B16 -99.3(15) . . . . ? B19 B14 B15 B16 -61.4(18) . . . . ? C11 B14 B15 B111 93.9(15) . . . . ? B13 B14 B15 B111 59.7(19) . . . . ? B110 B14 B15 B111 -37.1(14) . . . . ? B19 B14 B15 B111 0.8(19) . . . . ? C12 C11 B16 C13 -107.0(14) . . . . ? B14 C11 B16 C13 147.4(14) . . . . ? B15 C11 B16 C13 113.1(15) . . . . ? B13 C11 B16 C13 -142.4(15) . . . . ? Se11 C11 B16 C13 2.4(18) . . . . ? C12 C11 B16 B111 97.8(13) . . . . ? B14 C11 B16 B111 -7.8(18) . . . . ? B15 C11 B16 B111 -42.1(13) . . . . ? B13 C11 B16 B111 62.3(18) . . . . ? Se11 C11 B16 B111 -152.8(11) . . . . ? B14 C11 B16 C12 -105.6(15) . . . . ? B15 C11 B16 C12 -139.9(13) . . . . ? B13 C11 B16 C12 -35.5(13) . . . . ? Se11 C11 B16 C12 109.4(12) . . . . ? C12 C11 B16 B15 139.9(13) . . . . ? B14 C11 B16 B15 34.3(14) . . . . ? B13 C11 B16 B15 104.4(16) . . . . ? Se11 C11 B16 B15 -110.7(13) . . . . ? C12 C11 B16 B17 36.0(11) . . . . ? B14 C11 B16 B17 -69.6(16) . . . . ? B15 C11 B16 B17 -103.9(13) . . . . ? B13 C11 B16 B17 0.5(17) . . . . ? Se11 C11 B16 B17 145.4(10) . . . . ? C11 C12 B16 C13 102.7(15) . . . . ? B18 C12 B16 C13 -154.1(13) . . . . ? B13 C12 B16 C13 137.0(15) . . . . ? B17 C12 B16 C13 -119.7(16) . . . . ? Se12 C12 B16 C13 -8.0(18) . . . . ? C11 C12 B16 B111 -97.0(13) . . . . ? B18 C12 B16 B111 6.2(17) . . . . ? B13 C12 B16 B111 -62.6(17) . . . . ? B17 C12 B16 B111 40.6(12) . . . . ? Se12 C12 B16 B111 152.3(11) . . . . ? B18 C12 B16 C11 103.2(13) . . . . ? B13 C12 B16 C11 34.3(12) . . . . ? B17 C12 B16 C11 137.6(12) . . . . ? Se12 C12 B16 C11 -110.7(12) . . . . ? C11 C12 B16 B15 -33.8(11) . . . . ? B18 C12 B16 B15 69.4(15) . . . . ? B13 C12 B16 B15 0.5(17) . . . . ? B17 C12 B16 B15 103.8(13) . . . . ? Se12 C12 B16 B15 -144.5(10) . . . . ? C11 C12 B16 B17 -137.6(12) . . . . ? B18 C12 B16 B17 -34.4(12) . . . . ? B13 C12 B16 B17 -103.3(14) . . . . ? Se12 C12 B16 B17 111.7(11) . . . . ? C11 B15 B16 C13 -102.1(17) . . . . ? B110 B15 B16 C13 160.0(17) . . . . ? B14 B15 B16 C13 -133.0(16) . . . . ? B111 B15 B16 C13 125.8(19) . . . . ? C11 B15 B16 B111 132.1(15) . . . . ? B110 B15 B16 B111 34.2(16) . . . . ? B14 B15 B16 B111 101.2(16) . . . . ? B110 B15 B16 C11 -97.9(17) . . . . ? B14 B15 B16 C11 -30.9(13) . . . . ? B111 B15 B16 C11 -132.1(15) . . . . ? C11 B15 B16 C12 32.1(10) . . . . ? B110 B15 B16 C12 -65.8(17) . . . . ? B14 B15 B16 C12 1.2(17) . . . . ? B111 B15 B16 C12 -100.1(14) . . . . ? C11 B15 B16 B17 92.6(13) . . . . ? B110 B15 B16 B17 -5(2) . . . . ? B14 B15 B16 B17 61.7(17) . . . . ? B111 B15 B16 B17 -39.5(14) . . . . ? C11 C12 B17 B112 -62.4(16) . . . . ? B18 C12 B17 B112 41.2(14) . . . . ? B13 C12 B17 B112 5.0(19) . . . . ? B16 C12 B17 B112 -102.2(15) . . . . ? Se12 C12 B17 B112 151.2(12) . . . . ? C11 C12 B17 B18 -103.5(13) . . . . ? B13 C12 B17 B18 -36.1(14) . . . . ? B16 C12 B17 B18 -143.4(13) . . . . ? Se12 C12 B17 B18 110.0(13) . . . . ? C11 C12 B17 B111 0.5(16) . . . . ? B18 C12 B17 B111 104.0(15) . . . . ? B13 C12 B17 B111 67.9(17) . . . . ? B16 C12 B17 B111 -39.4(12) . . . . ? Se12 C12 B17 B111 -146.0(12) . . . . ? C11 C12 B17 B16 39.9(11) . . . . ? B18 C12 B17 B16 143.4(13) . . . . ? B13 C12 B17 B16 107.3(14) . . . . ? Se12 C12 B17 B16 -106.6(11) . . . . ? C13 B16 B17 B112 -160.5(17) . . . . ? B111 B16 B17 B112 -36.5(16) . . . . ? C11 B16 B17 B112 63.1(16) . . . . ? C12 B16 B17 B112 96.8(15) . . . . ? B15 B16 B17 B112 3.6(19) . . . . ? C13 B16 B17 C12 102.6(17) . . . . ? B111 B16 B17 C12 -133.3(14) . . . . ? C11 B16 B17 C12 -33.7(10) . . . . ? B15 B16 B17 C12 -93.2(14) . . . . ? C13 B16 B17 B18 135.6(17) . . . . ? B111 B16 B17 B18 -100.4(16) . . . . ? C11 B16 B17 B18 -0.8(16) . . . . ? C12 B16 B17 B18 33.0(12) . . . . ? B15 B16 B17 B18 -60.3(17) . . . . ? C13 B16 B17 B111 -124(2) . . . . ? C11 B16 B17 B111 99.6(14) . . . . ? C12 B16 B17 B111 133.3(14) . . . . ? B15 B16 B17 B111 40.1(14) . . . . ? C11 C12 B18 B19 -2(2) . . . . ? B13 C12 B18 B19 37.1(16) . . . . ? B17 C12 B18 B19 -104.9(18) . . . . ? B16 C12 B18 B19 -70.1(18) . . . . ? Se12 C12 B18 B19 144.9(14) . . . . ? C11 C12 B18 B112 62.7(17) . . . . ? B13 C12 B18 B112 101.8(16) . . . . ? B17 C12 B18 B112 -40.2(14) . . . . ? B16 C12 B18 B112 -5.5(17) . . . . ? Se12 C12 B18 B112 -150.4(12) . . . . ? C11 C12 B18 B17 102.9(15) . . . . ? B13 C12 B18 B17 142.0(15) . . . . ? B16 C12 B18 B17 34.8(13) . . . . ? Se12 C12 B18 B17 -110.2(13) . . . . ? C11 C12 B18 B13 -39.1(14) . . . . ? B17 C12 B18 B13 -142.0(15) . . . . ? B16 C12 B18 B13 -107.3(15) . . . . ? Se12 C12 B18 B13 107.8(14) . . . . ? B112 B17 B18 B19 -38.1(16) . . . . ? C12 B17 B18 B19 94.7(15) . . . . ? B111 B17 B18 B19 0(2) . . . . ? B16 B17 B18 B19 61.5(18) . . . . ? B112 B17 B18 C12 -132.8(14) . . . . ? B111 B17 B18 C12 -94.9(14) . . . . ? B16 B17 B18 C12 -33.1(12) . . . . ? C12 B17 B18 B112 132.8(14) . . . . ? B111 B17 B18 B112 37.8(14) . . . . ? B16 B17 B18 B112 99.6(15) . . . . ? B112 B17 B18 B13 -98.9(17) . . . . ? C12 B17 B18 B13 33.9(13) . . . . ? B111 B17 B18 B13 -61.0(18) . . . . ? B16 B17 B18 B13 0.8(19) . . . . ? C11 B13 B18 B19 -101.8(17) . . . . ? C12 B13 B18 B19 -135.6(17) . . . . ? B14 B13 B18 B19 -41.4(16) . . . . ? B19 B13 B18 C12 135.6(17) . . . . ? C11 B13 B18 C12 33.8(12) . . . . ? B14 B13 B18 C12 94.2(15) . . . . ? B19 B13 B18 B112 39.4(16) . . . . ? C11 B13 B18 B112 -62.4(18) . . . . ? C12 B13 B18 B112 -96.2(17) . . . . ? B14 B13 B18 B112 -2(2) . . . . ? B19 B13 B18 B17 101.4(18) . . . . ? C11 B13 B18 B17 -0.4(19) . . . . ? C12 B13 B18 B17 -34.2(13) . . . . ? B14 B13 B18 B17 60.0(18) . . . . ? C11 B13 B19 B18 95.3(15) . . . . ? C12 B13 B19 B18 38.3(14) . . . . ? B14 B13 B19 B18 136.8(16) . . . . ? C11 B13 B19 B112 57(2) . . . . ? C12 B13 B19 B112 0(2) . . . . ? B14 B13 B19 B112 98.3(18) . . . . ? B18 B13 B19 B112 -38.5(16) . . . . ? C11 B13 B19 B14 -41.5(13) . . . . ? C12 B13 B19 B14 -98.5(15) . . . . ? B18 B13 B19 B14 -136.8(16) . . . . ? C11 B13 B19 B110 -4.4(19) . . . . ? C12 B13 B19 B110 -61.4(19) . . . . ? B14 B13 B19 B110 37.1(15) . . . . ? B18 B13 B19 B110 -99.7(17) . . . . ? C12 B18 B19 B13 -38.1(15) . . . . ? B112 B18 B19 B13 -136.9(17) . . . . ? B17 B18 B19 B13 -100.5(16) . . . . ? C12 B18 B19 B112 98.8(17) . . . . ? B17 B18 B19 B112 36.4(15) . . . . ? B13 B18 B19 B112 136.9(17) . . . . ? C12 B18 B19 B14 1(2) . . . . ? B112 B18 B19 B14 -98.2(19) . . . . ? B17 B18 B19 B14 -62(2) . . . . ? B13 B18 B19 B14 38.7(16) . . . . ? C12 B18 B19 B110 64(2) . . . . ? B112 B18 B19 B110 -35.3(15) . . . . ? B17 B18 B19 B110 1(2) . . . . ? B13 B18 B19 B110 101.6(18) . . . . ? C11 B14 B19 B13 41.3(13) . . . . ? B15 B14 B19 B13 101.8(15) . . . . ? B110 B14 B19 B13 138.2(15) . . . . ? C11 B14 B19 B18 1(2) . . . . ? B13 B14 B19 B18 -40.5(17) . . . . ? B15 B14 B19 B18 61(2) . . . . ? B110 B14 B19 B18 97.7(18) . . . . ? C11 B14 B19 B112 -61.7(19) . . . . ? B13 B14 B19 B112 -103.0(16) . . . . ? B15 B14 B19 B112 -1(2) . . . . ? B110 B14 B19 B112 35.2(15) . . . . ? C11 B14 B19 B110 -96.9(15) . . . . ? B13 B14 B19 B110 -138.2(15) . . . . ? B15 B14 B19 B110 -36.4(13) . . . . ? C11 B15 B110 B111 -96.9(15) . . . . ? B14 B15 B110 B111 -138.4(15) . . . . ? B16 B15 B110 B111 -34.0(15) . . . . ? C11 B15 B110 B112 -58(2) . . . . ? B14 B15 B110 B112 -99.4(19) . . . . ? B16 B15 B110 B112 5(2) . . . . ? B111 B15 B110 B112 39.0(17) . . . . ? C11 B15 B110 B14 41.5(12) . . . . ? B16 B15 B110 B14 104.5(15) . . . . ? B111 B15 B110 B14 138.4(15) . . . . ? C11 B15 B110 B19 4.5(19) . . . . ? B14 B15 B110 B19 -37.0(14) . . . . ? B16 B15 B110 B19 67.5(19) . . . . ? B111 B15 B110 B19 101.4(17) . . . . ? C11 B14 B110 B111 -3(2) . . . . ? B13 B14 B110 B111 -65(2) . . . . ? B15 B14 B110 B111 38.2(15) . . . . ? B19 B14 B110 B111 -99.7(16) . . . . ? C11 B14 B110 B15 -41.2(13) . . . . ? B13 B14 B110 B15 -102.9(15) . . . . ? B19 B14 B110 B15 -137.8(14) . . . . ? C11 B14 B110 B112 60.7(19) . . . . ? B13 B14 B110 B112 -1(2) . . . . ? B15 B14 B110 B112 101.9(17) . . . . ? B19 B14 B110 B112 -35.9(15) . . . . ? C11 B14 B110 B19 96.7(14) . . . . ? B13 B14 B110 B19 35.0(13) . . . . ? B15 B14 B110 B19 137.8(14) . . . . ? B13 B19 B110 B111 65(2) . . . . ? B18 B19 B110 B111 -2(2) . . . . ? B112 B19 B110 B111 -37.5(15) . . . . ? B14 B19 B110 B111 101.9(16) . . . . ? B13 B19 B110 B15 0(2) . . . . ? B18 B19 B110 B15 -67(2) . . . . ? B112 B19 B110 B15 -102.4(17) . . . . ? B14 B19 B110 B15 36.9(13) . . . . ? B13 B19 B110 B112 102.4(16) . . . . ? B18 B19 B110 B112 35.8(15) . . . . ? B14 B19 B110 B112 139.3(15) . . . . ? B13 B19 B110 B14 -37.0(14) . . . . ? B18 B19 B110 B14 -103.5(17) . . . . ? B112 B19 B110 B14 -139.3(15) . . . . ? C13 B16 B111 B110 -143.5(18) . . . . ? C11 B16 B111 B110 5.2(19) . . . . ? C12 B16 B111 B110 60.8(17) . . . . ? B15 B16 B111 B110 -35.1(15) . . . . ? B17 B16 B111 B110 100.6(17) . . . . ? C13 B16 B111 B112 151.5(18) . . . . ? C11 B16 B111 B112 -59.9(18) . . . . ? C12 B16 B111 B112 -4.2(19) . . . . ? B15 B16 B111 B112 -100.1(18) . . . . ? B17 B16 B111 B112 35.6(14) . . . . ? C13 B16 B111 B17 116(2) . . . . ? C11 B16 B111 B17 -95.5(13) . . . . ? C12 B16 B111 B17 -39.8(12) . . . . ? B15 B16 B111 B17 -135.7(15) . . . . ? C13 B16 B111 B15 -108(2) . . . . ? C11 B16 B111 B15 40.2(12) . . . . ? C12 B16 B111 B15 95.9(14) . . . . ? B17 B16 B111 B15 135.7(15) . . . . ? B15 B110 B111 B16 35.5(15) . . . . ? B112 B110 B111 B16 -101.2(17) . . . . ? B14 B110 B111 B16 -1(2) . . . . ? B19 B110 B111 B16 -64(2) . . . . ? B15 B110 B111 B112 136.7(17) . . . . ? B14 B110 B111 B112 99.7(18) . . . . ? B19 B110 B111 B112 37.0(16) . . . . ? B15 B110 B111 B17 101.2(16) . . . . ? B112 B110 B111 B17 -35.5(14) . . . . ? B14 B110 B111 B17 64.2(19) . . . . ? B19 B110 B111 B17 1(2) . . . . ? B112 B110 B111 B15 -136.7(17) . . . . ? B14 B110 B111 B15 -36.9(15) . . . . ? B19 B110 B111 B15 -99.7(17) . . . . ? B112 B17 B111 B16 139.5(16) . . . . ? C12 B17 B111 B16 40.2(12) . . . . ? B18 B17 B111 B16 102.0(15) . . . . ? B112 B17 B111 B110 36.8(15) . . . . ? C12 B17 B111 B110 -62.5(16) . . . . ? B18 B17 B111 B110 -0.8(19) . . . . ? B16 B17 B111 B110 -102.7(16) . . . . ? C12 B17 B111 B112 -99.3(14) . . . . ? B18 B17 B111 B112 -37.6(14) . . . . ? B16 B17 B111 B112 -139.5(16) . . . . ? B112 B17 B111 B15 99.7(18) . . . . ? C12 B17 B111 B15 0.4(18) . . . . ? B18 B17 B111 B15 62.1(18) . . . . ? B16 B17 B111 B15 -39.8(13) . . . . ? C11 B15 B111 B16 -41.5(13) . . . . ? B110 B15 B111 B16 -141.0(17) . . . . ? B14 B15 B111 B16 -102.0(16) . . . . ? C11 B15 B111 B110 99.5(16) . . . . ? B14 B15 B111 B110 39.0(15) . . . . ? B16 B15 B111 B110 141.0(17) . . . . ? C11 B15 B111 B112 60.5(18) . . . . ? B110 B15 B111 B112 -39.0(16) . . . . ? B14 B15 B111 B112 0(2) . . . . ? B16 B15 B111 B112 101.9(17) . . . . ? C11 B15 B111 B17 -1.0(19) . . . . ? B110 B15 B111 B17 -100.5(18) . . . . ? B14 B15 B111 B17 -61.5(19) . . . . ? B16 B15 B111 B17 40.5(14) . . . . ? C12 B17 B112 B18 -40.7(12) . . . . ? B111 B17 B112 B18 -138.3(15) . . . . ? B16 B17 B112 B18 -103.0(14) . . . . ? C12 B17 B112 B111 97.6(15) . . . . ? B18 B17 B112 B111 138.3(15) . . . . ? B16 B17 B112 B111 35.3(14) . . . . ? C12 B17 B112 B110 62(2) . . . . ? B18 B17 B112 B110 102.5(18) . . . . ? B111 B17 B112 B110 -35.8(16) . . . . ? B16 B17 B112 B110 -1(2) . . . . ? C12 B17 B112 B19 -5(2) . . . . ? B18 B17 B112 B19 35.8(15) . . . . ? B111 B17 B112 B19 -102.4(18) . . . . ? B16 B17 B112 B19 -67(2) . . . . ? B19 B18 B112 B17 139.1(16) . . . . ? C12 B18 B112 B17 40.8(12) . . . . ? B13 B18 B112 B17 102.2(15) . . . . ? B19 B18 B112 B111 100.8(18) . . . . ? C12 B18 B112 B111 3(2) . . . . ? B17 B18 B112 B111 -38.2(15) . . . . ? B13 B18 B112 B111 64(2) . . . . ? B19 B18 B112 B110 38.2(17) . . . . ? C12 B18 B112 B110 -60(2) . . . . ? B17 B18 B112 B110 -100.9(18) . . . . ? B13 B18 B112 B110 1(2) . . . . ? C12 B18 B112 B19 -98.2(15) . . . . ? B17 B18 B112 B19 -139.1(16) . . . . ? B13 B18 B112 B19 -36.9(14) . . . . ? B16 B111 B112 B17 -37.2(14) . . . . ? B110 B111 B112 B17 -139.4(16) . . . . ? B15 B111 B112 B17 -101.1(16) . . . . ? B16 B111 B112 B18 1(2) . . . . ? B110 B111 B112 B18 -101.2(18) . . . . ? B17 B111 B112 B18 38.3(14) . . . . ? B15 B111 B112 B18 -63(2) . . . . ? B16 B111 B112 B110 102.3(17) . . . . ? B17 B111 B112 B110 139.4(16) . . . . ? B15 B111 B112 B110 38.3(15) . . . . ? B16 B111 B112 B19 63(2) . . . . ? B110 B111 B112 B19 -39.0(16) . . . . ? B17 B111 B112 B19 100.4(17) . . . . ? B15 B111 B112 B19 -1(2) . . . . ? B111 B110 B112 B17 36.9(16) . . . . ? B15 B110 B112 B17 -3(2) . . . . ? B14 B110 B112 B17 -65(2) . . . . ? B19 B110 B112 B17 -101.2(18) . . . . ? B111 B110 B112 B18 101.9(18) . . . . ? B15 B110 B112 B18 62(2) . . . . ? B14 B110 B112 B18 0(2) . . . . ? B19 B110 B112 B18 -36.2(16) . . . . ? B15 B110 B112 B111 -39.7(17) . . . . ? B14 B110 B112 B111 -102.1(17) . . . . ? B19 B110 B112 B111 -138.1(16) . . . . ? B111 B110 B112 B19 138.1(16) . . . . ? B15 B110 B112 B19 98.4(19) . . . . ? B14 B110 B112 B19 36.0(16) . . . . ? B13 B19 B112 B17 3(2) . . . . ? B18 B19 B112 B17 -37.1(15) . . . . ? B14 B19 B112 B17 66(2) . . . . ? B110 B19 B112 B17 102.0(18) . . . . ? B13 B19 B112 B18 40.4(16) . . . . ? B14 B19 B112 B18 103.1(16) . . . . ? B110 B19 B112 B18 139.1(16) . . . . ? B13 B19 B112 B111 -62(2) . . . . ? B18 B19 B112 B111 -101.9(18) . . . . ? B14 B19 B112 B111 1(2) . . . . ? B110 B19 B112 B111 37.2(15) . . . . ? B13 B19 B112 B110 -98.7(18) . . . . ? B18 B19 B112 B110 -139.1(16) . . . . ? B14 B19 B112 B110 -36.0(14) . . . . ? B111 B16 C13 C14 -46(3) . . . . ? C11 B16 C13 C14 168.6(17) . . . . ? C12 B16 C13 C14 108(2) . . . . ? B15 B16 C13 C14 -125(2) . . . . ? B17 B16 C13 C14 37(3) . . . . ? B16 C13 C14 C15 5(3) . . . . ? C16 O12 C15 O11 -5(4) . . . . ? C16 O12 C15 C14 -178(2) . . . . ? C13 C14 C15 O11 2(5) . . . . ? C13 C14 C15 O12 174(2) . . . . ? C18 Ir1 C17 C111 -119.6(19) . . . . ? C110 Ir1 C17 C111 -36.5(11) . . . . ? C19 Ir1 C17 C111 -79.1(13) . . . . ? Se12 Ir1 C17 C111 -135.8(12) . . . . ? Se11 Ir1 C17 C111 95.6(12) . . . . ? C110 Ir1 C17 C18 83.2(15) . . . . ? C19 Ir1 C17 C18 40.5(13) . . . . ? C111 Ir1 C17 C18 119.6(19) . . . . ? Se12 Ir1 C17 C18 -16(2) . . . . ? Se11 Ir1 C17 C18 -144.8(14) . . . . ? C18 Ir1 C17 C112 110(4) . . . . ? C110 Ir1 C17 C112 -166(3) . . . . ? C19 Ir1 C17 C112 151(3) . . . . ? C111 Ir1 C17 C112 -130(4) . . . . ? Se12 Ir1 C17 C112 94(3) . . . . ? Se11 Ir1 C17 C112 -34(3) . . . . ? C111 C17 C18 C113 -176(2) . . . . ? C112 C17 C18 C113 0(3) . . . . ? Ir1 C17 C18 C113 122(2) . . . . ? C111 C17 C18 C19 -2(2) . . . . ? C112 C17 C18 C19 173.5(19) . . . . ? Ir1 C17 C18 C19 -64.6(11) . . . . ? C111 C17 C18 Ir1 62.3(14) . . . . ? C112 C17 C18 Ir1 -121.8(19) . . . . ? C110 Ir1 C18 C17 -76.5(12) . . . . ? C19 Ir1 C18 C17 -115.3(15) . . . . ? C111 Ir1 C18 C17 -35.0(11) . . . . ? Se12 Ir1 C18 C17 172.0(11) . . . . ? Se11 Ir1 C18 C17 49.5(14) . . . . ? C110 Ir1 C18 C113 151(4) . . . . ? C17 Ir1 C18 C113 -132(5) . . . . ? C19 Ir1 C18 C113 113(5) . . . . ? C111 Ir1 C18 C113 -167(4) . . . . ? Se12 Ir1 C18 C113 40(4) . . . . ? Se11 Ir1 C18 C113 -83(4) . . . . ? C110 Ir1 C18 C19 38.9(10) . . . . ? C17 Ir1 C18 C19 115.3(15) . . . . ? C111 Ir1 C18 C19 80.3(11) . . . . ? Se12 Ir1 C18 C19 -72.7(11) . . . . ? Se11 Ir1 C18 C19 164.9(9) . . . . ? C17 C18 C19 C110 3.8(18) . . . . ? C113 C18 C19 C110 178.7(15) . . . . ? Ir1 C18 C19 C110 -61.4(10) . . . . ? C17 C18 C19 C114 -177.5(18) . . . . ? C113 C18 C19 C114 -3(3) . . . . ? Ir1 C18 C19 C114 117(2) . . . . ? C17 C18 C19 Ir1 65.2(13) . . . . ? C113 C18 C19 Ir1 -119.9(16) . . . . ? C18 Ir1 C19 C110 113.7(16) . . . . ? C17 Ir1 C19 C110 75.4(12) . . . . ? C111 Ir1 C19 C110 35.3(10) . . . . ? Se12 Ir1 C19 C110 -127.2(11) . . . . ? Se11 Ir1 C19 C110 51(4) . . . . ? C18 Ir1 C19 C114 -123(3) . . . . ? C110 Ir1 C19 C114 123(3) . . . . ? C17 Ir1 C19 C114 -161(3) . . . . ? C111 Ir1 C19 C114 159(3) . . . . ? Se12 Ir1 C19 C114 -4(3) . . . . ? Se11 Ir1 C19 C114 174(2) . . . . ? C110 Ir1 C19 C18 -113.7(16) . . . . ? C17 Ir1 C19 C18 -38.3(11) . . . . ? C111 Ir1 C19 C18 -78.4(13) . . . . ? Se12 Ir1 C19 C18 119.0(12) . . . . ? Se11 Ir1 C19 C18 -63(4) . . . . ? C114 C19 C110 C111 177.2(18) . . . . ? C18 C19 C110 C111 -4.1(18) . . . . ? Ir1 C19 C110 C111 -63.6(12) . . . . ? C114 C19 C110 C115 3(3) . . . . ? C18 C19 C110 C115 -178.7(16) . . . . ? Ir1 C19 C110 C115 121.8(16) . . . . ? C114 C19 C110 Ir1 -119.2(19) . . . . ? C18 C19 C110 Ir1 59.5(10) . . . . ? C18 Ir1 C110 C111 78.9(14) . . . . ? C17 Ir1 C110 C111 35.6(11) . . . . ? C19 Ir1 C110 C111 120.4(16) . . . . ? Se12 Ir1 C110 C111 -175.4(8) . . . . ? Se11 Ir1 C110 C111 -46.4(11) . . . . ? C18 Ir1 C110 C19 -41.6(14) . . . . ? C17 Ir1 C110 C19 -84.9(14) . . . . ? C111 Ir1 C110 C19 -120.4(16) . . . . ? Se12 Ir1 C110 C19 64.2(13) . . . . ? Se11 Ir1 C110 C19 -166.8(12) . . . . ? C18 Ir1 C110 C115 -161(3) . . . . ? C17 Ir1 C110 C115 156(2) . . . . ? C19 Ir1 C110 C115 -120(3) . . . . ? C111 Ir1 C110 C115 120(3) . . . . ? Se12 Ir1 C110 C115 -55(2) . . . . ? Se11 Ir1 C110 C115 74(2) . . . . ? C18 C17 C111 C110 0(2) . . . . ? C112 C17 C111 C110 -175(2) . . . . ? Ir1 C17 C111 C110 58.8(11) . . . . ? C18 C17 C111 C116 176.8(16) . . . . ? C112 C17 C111 C116 2(3) . . . . ? Ir1 C17 C111 C116 -124.1(16) . . . . ? C18 C17 C111 Ir1 -59.0(12) . . . . ? C112 C17 C111 Ir1 126(2) . . . . ? C19 C110 C111 C17 2.9(19) . . . . ? C115 C110 C111 C17 177.5(16) . . . . ? Ir1 C110 C111 C17 -59.6(12) . . . . ? C19 C110 C111 C116 -173.9(17) . . . . ? C115 C110 C111 C116 1(3) . . . . ? Ir1 C110 C111 C116 123.6(19) . . . . ? C19 C110 C111 Ir1 62.5(12) . . . . ? C115 C110 C111 Ir1 -122.9(16) . . . . ? C18 Ir1 C111 C17 37.3(15) . . . . ? C110 Ir1 C111 C17 119.4(16) . . . . ? C19 Ir1 C111 C17 83.1(14) . . . . ? Se12 Ir1 C111 C17 129.3(15) . . . . ? Se11 Ir1 C111 C17 -93.6(13) . . . . ? C18 Ir1 C111 C110 -82.1(15) . . . . ? C17 Ir1 C111 C110 -119.4(16) . . . . ? C19 Ir1 C111 C110 -36.4(11) . . . . ? Se12 Ir1 C111 C110 9.8(17) . . . . ? Se11 Ir1 C111 C110 147.0(9) . . . . ? C18 Ir1 C111 C116 153(3) . . . . ? C110 Ir1 C111 C116 -124(3) . . . . ? C17 Ir1 C111 C116 116(3) . . . . ? C19 Ir1 C111 C116 -161(3) . . . . ? Se12 Ir1 C111 C116 -115(2) . . . . ? Se11 Ir1 C111 C116 23(2) . . . . ? C27 Ir2 Se21 C21 120.0(9) . . . . ? C211 Ir2 Se21 C21 145.5(7) . . . . ? C29 Ir2 Se21 C21 -142.8(6) . . . . ? C210 Ir2 Se21 C21 -175.3(6) . . . . ? C28 Ir2 Se21 C21 -159(2) . . . . ? Se22 Ir2 Se21 C21 -4.4(4) . . . . ? C27 Ir2 Se22 C22 -143.2(8) . . . . ? C211 Ir2 Se22 C22 -123.4(8) . . . . ? C29 Ir2 Se22 C22 147.3(6) . . . . ? C210 Ir2 Se22 C22 156.2(15) . . . . ? C28 Ir2 Se22 C22 178.6(7) . . . . ? Se21 Ir2 Se22 C22 5.0(4) . . . . ? Ir2 Se21 C21 C22 2.7(9) . . . . ? Ir2 Se21 C21 B23 73.2(9) . . . . ? Ir2 Se21 C21 B24 143.8(10) . . . . ? Ir2 Se21 C21 B25 -139.8(9) . . . . ? Ir2 Se21 C21 B26 -69.9(9) . . . . ? B23 C21 C22 B27 105.5(13) . . . . ? B24 C21 C22 B27 67.4(13) . . . . ? B25 C21 C22 B27 -0.1(15) . . . . ? B26 C21 C22 B27 -39.9(11) . . . . ? Se21 C21 C22 B27 -147.1(10) . . . . ? B23 C21 C22 B28 37.6(11) . . . . ? B24 C21 C22 B28 -0.4(14) . . . . ? B25 C21 C22 B28 -67.9(13) . . . . ? B26 C21 C22 B28 -107.7(12) . . . . ? Se21 C21 C22 B28 145.0(10) . . . . ? B24 C21 C22 B23 -38.0(10) . . . . ? B25 C21 C22 B23 -105.5(12) . . . . ? B26 C21 C22 B23 -145.3(12) . . . . ? Se21 C21 C22 B23 107.5(10) . . . . ? B23 C21 C22 B26 145.3(12) . . . . ? B24 C21 C22 B26 107.3(11) . . . . ? B25 C21 C22 B26 39.8(11) . . . . ? Se21 C21 C22 B26 -107.2(10) . . . . ? B23 C21 C22 Se22 -106.1(10) . . . . ? B24 C21 C22 Se22 -144.1(9) . . . . ? B25 C21 C22 Se22 148.4(9) . . . . ? B26 C21 C22 Se22 108.6(11) . . . . ? Se21 C21 C22 Se22 1.3(13) . . . . ? Ir2 Se22 C22 C21 -4.6(10) . . . . ? Ir2 Se22 C22 B27 139.8(10) . . . . ? Ir2 Se22 C22 B28 -145.4(9) . . . . ? Ir2 Se22 C22 B23 -75.3(10) . . . . ? Ir2 Se22 C22 B26 67.4(9) . . . . ? B24 C21 B23 C22 138.4(12) . . . . ? B25 C21 B23 C22 101.5(12) . . . . ? B26 C21 B23 C22 34.7(11) . . . . ? Se21 C21 B23 C22 -108.2(10) . . . . ? C22 C21 B23 B24 -138.4(12) . . . . ? B25 C21 B23 B24 -36.9(11) . . . . ? B26 C21 B23 B24 -103.7(12) . . . . ? Se21 C21 B23 B24 113.4(10) . . . . ? C22 C21 B23 B29 -99.4(12) . . . . ? B24 C21 B23 B29 39.0(11) . . . . ? B25 C21 B23 B29 2.1(15) . . . . ? B26 C21 B23 B29 -64.6(14) . . . . ? Se21 C21 B23 B29 152.4(10) . . . . ? C22 C21 B23 B28 -35.0(11) . . . . ? B24 C21 B23 B28 103.4(13) . . . . ? B25 C21 B23 B28 66.5(14) . . . . ? B26 C21 B23 B28 -0.2(16) . . . . ? Se21 C21 B23 B28 -143.2(10) . . . . ? B27 C22 B23 C21 -101.5(12) . . . . ? B28 C22 B23 C21 -139.5(12) . . . . ? B26 C22 B23 C21 -33.6(11) . . . . ? Se22 C22 B23 C21 110.3(11) . . . . ? C21 C22 B23 B24 36.3(11) . . . . ? B27 C22 B23 B24 -65.2(15) . . . . ? B28 C22 B23 B24 -103.2(14) . . . . ? B26 C22 B23 B24 2.7(16) . . . . ? Se22 C22 B23 B24 146.6(10) . . . . ? C21 C22 B23 B29 98.0(12) . . . . ? B27 C22 B23 B29 -3.5(16) . . . . ? B28 C22 B23 B29 -41.5(12) . . . . ? B26 C22 B23 B29 64.3(15) . . . . ? Se22 C22 B23 B29 -151.7(10) . . . . ? C21 C22 B23 B28 139.5(12) . . . . ? B27 C22 B23 B28 38.0(12) . . . . ? B26 C22 B23 B28 105.8(14) . . . . ? Se22 C22 B23 B28 -110.2(12) . . . . ? C22 C21 B24 B29 -1.8(15) . . . . ? B23 C21 B24 B29 -40.3(12) . . . . ? B25 C21 B24 B29 101.1(14) . . . . ? B26 C21 B24 B29 67.6(15) . . . . ? Se21 C21 B24 B29 -145.4(11) . . . . ? C22 C21 B24 B23 38.6(10) . . . . ? B25 C21 B24 B23 141.4(13) . . . . ? B26 C21 B24 B23 107.9(12) . . . . ? Se21 C21 B24 B23 -105.0(11) . . . . ? C22 C21 B24 B210 -65.3(14) . . . . ? B23 C21 B24 B210 -103.9(14) . . . . ? B25 C21 B24 B210 37.5(12) . . . . ? B26 C21 B24 B210 4.0(16) . . . . ? Se21 C21 B24 B210 151.1(10) . . . . ? C22 C21 B24 B25 -102.9(12) . . . . ? B23 C21 B24 B25 -141.4(13) . . . . ? B26 C21 B24 B25 -33.5(12) . . . . ? Se21 C21 B24 B25 113.5(12) . . . . ? C22 B23 B24 C21 -34.9(10) . . . . ? B29 B23 B24 C21 -135.0(12) . . . . ? B28 B23 B24 C21 -96.3(13) . . . . ? C21 B23 B24 B29 135.0(12) . . . . ? C22 B23 B24 B29 100.1(12) . . . . ? B28 B23 B24 B29 38.8(12) . . . . ? C21 B23 B24 B210 96.9(12) . . . . ? C22 B23 B24 B210 62.0(15) . . . . ? B29 B23 B24 B210 -38.1(12) . . . . ? B28 B23 B24 B210 0.7(17) . . . . ? C21 B23 B24 B25 34.2(11) . . . . ? C22 B23 B24 B25 -0.7(16) . . . . ? B29 B23 B24 B25 -100.8(14) . . . . ? B28 B23 B24 B25 -62.0(16) . . . . ? C22 C21 B25 B211 0.9(15) . . . . ? B23 C21 B25 B211 -66.0(13) . . . . ? B24 C21 B25 B211 -102.0(13) . . . . ? B26 C21 B25 B211 42.3(11) . . . . ? Se21 C21 B25 B211 145.8(10) . . . . ? C22 C21 B25 B210 65.5(14) . . . . ? B23 C21 B25 B210 -1.4(15) . . . . ? B24 C21 B25 B210 -37.4(11) . . . . ? B26 C21 B25 B210 107.0(14) . . . . ? Se21 C21 B25 B210 -149.6(10) . . . . ? C22 C21 B25 B26 -41.4(11) . . . . ? B23 C21 B25 B26 -108.4(12) . . . . ? B24 C21 B25 B26 -144.4(13) . . . . ? Se21 C21 B25 B26 103.4(12) . . . . ? C22 C21 B25 B24 102.9(12) . . . . ? B23 C21 B25 B24 36.0(12) . . . . ? B26 C21 B25 B24 144.4(13) . . . . ? Se21 C21 B25 B24 -112.2(12) . . . . ? C21 B24 B25 B211 98.4(13) . . . . ? B29 B24 B25 B211 -1.0(17) . . . . ? B23 B24 B25 B211 63.7(16) . . . . ? B210 B24 B25 B211 -38.4(12) . . . . ? B29 B24 B25 C21 -99.4(14) . . . . ? B23 B24 B25 C21 -34.7(11) . . . . ? B210 B24 B25 C21 -136.7(13) . . . . ? C21 B24 B25 B210 136.7(13) . . . . ? B29 B24 B25 B210 37.3(13) . . . . ? B23 B24 B25 B210 102.1(14) . . . . ? C21 B24 B25 B26 33.2(11) . . . . ? B29 B24 B25 B26 -66.2(17) . . . . ? B23 B24 B25 B26 -1.5(18) . . . . ? B210 B24 B25 B26 -103.6(15) . . . . ? B211 B25 B26 C23 123.5(18) . . . . ? C21 B25 B26 C23 -104.1(17) . . . . ? B210 B25 B26 C23 160.3(14) . . . . ? B24 B25 B26 C23 -136.1(16) . . . . ? C21 B25 B26 B211 132.4(12) . . . . ? B210 B25 B26 B211 36.8(12) . . . . ? B24 B25 B26 B211 100.4(15) . . . . ? B211 B25 B26 C21 -132.4(12) . . . . ? B210 B25 B26 C21 -95.6(12) . . . . ? B24 B25 B26 C21 -32.0(11) . . . . ? B211 B25 B26 B27 -39.6(11) . . . . ? C21 B25 B26 B27 92.8(11) . . . . ? B210 B25 B26 B27 -2.8(15) . . . . ? B24 B25 B26 B27 60.9(15) . . . . ? B211 B25 B26 C22 -97.6(12) . . . . ? C21 B25 B26 C22 34.8(10) . . . . ? B210 B25 B26 C22 -60.8(14) . . . . ? B24 B25 B26 C22 2.8(16) . . . . ? C22 C21 B26 C23 -100.6(14) . . . . ? B23 C21 B26 C23 -134.6(14) . . . . ? B24 C21 B26 C23 157.8(13) . . . . ? B25 C21 B26 C23 123.3(16) . . . . ? Se21 C21 B26 C23 8.7(16) . . . . ? C22 C21 B26 B25 136.2(13) . . . . ? B23 C21 B26 B25 102.1(13) . . . . ? B24 C21 B26 B25 34.5(13) . . . . ? Se21 C21 B26 B25 -114.6(11) . . . . ? C22 C21 B26 B211 95.9(12) . . . . ? B23 C21 B26 B211 61.9(14) . . . . ? B24 C21 B26 B211 -5.7(15) . . . . ? B25 C21 B26 B211 -40.2(12) . . . . ? Se21 C21 B26 B211 -154.8(10) . . . . ? C22 C21 B26 B27 35.4(10) . . . . ? B23 C21 B26 B27 1.4(14) . . . . ? B24 C21 B26 B27 -66.2(13) . . . . ? B25 C21 B26 B27 -100.7(13) . . . . ? Se21 C21 B26 B27 144.7(9) . . . . ? B23 C21 B26 C22 -34.0(11) . . . . ? B24 C21 B26 C22 -101.7(13) . . . . ? B25 C21 B26 C22 -136.2(13) . . . . ? Se21 C21 B26 C22 109.2(10) . . . . ? C21 C22 B26 C23 110.4(14) . . . . ? B27 C22 B26 C23 -112.8(14) . . . . ? B28 C22 B26 C23 -147.9(13) . . . . ? B23 C22 B26 C23 143.9(13) . . . . ? Se22 C22 B26 C23 0.6(16) . . . . ? C21 C22 B26 B25 -36.9(10) . . . . ? B27 C22 B26 B25 99.9(13) . . . . ? B28 C22 B26 B25 64.7(14) . . . . ? B23 C22 B26 B25 -3.4(15) . . . . ? Se22 C22 B26 B25 -146.7(10) . . . . ? C21 C22 B26 B211 -96.9(11) . . . . ? B27 C22 B26 B211 39.9(11) . . . . ? B28 C22 B26 B211 4.8(15) . . . . ? B23 C22 B26 B211 -63.4(14) . . . . ? Se22 C22 B26 B211 153.4(9) . . . . ? B27 C22 B26 C21 136.8(12) . . . . ? B28 C22 B26 C21 101.7(13) . . . . ? B23 C22 B26 C21 33.5(11) . . . . ? Se22 C22 B26 C21 -109.8(10) . . . . ? C21 C22 B26 B27 -136.8(12) . . . . ? B28 C22 B26 B27 -35.1(12) . . . . ? B23 C22 B26 B27 -103.3(14) . . . . ? Se22 C22 B26 B27 113.4(11) . . . . ? C21 C22 B27 B211 -0.8(16) . . . . ? B28 C22 B27 B211 103.2(14) . . . . ? B23 C22 B27 B211 66.0(15) . . . . ? B26 C22 B27 B211 -40.9(11) . . . . ? Se22 C22 B27 B211 -148.0(10) . . . . ? C21 C22 B27 B212 -64.5(16) . . . . ? B28 C22 B27 B212 39.5(14) . . . . ? B23 C22 B27 B212 2.3(17) . . . . ? B26 C22 B27 B212 -104.6(15) . . . . ? Se22 C22 B27 B212 148.3(13) . . . . ? C21 C22 B27 B28 -104.0(13) . . . . ? B23 C22 B27 B28 -37.2(12) . . . . ? B26 C22 B27 B28 -144.1(13) . . . . ? Se22 C22 B27 B28 108.8(13) . . . . ? C21 C22 B27 B26 40.1(11) . . . . ? B28 C22 B27 B26 144.1(13) . . . . ? B23 C22 B27 B26 106.9(12) . . . . ? Se22 C22 B27 B26 -107.1(12) . . . . ? C23 B26 B27 C22 100.9(14) . . . . ? B25 B26 B27 C22 -93.9(11) . . . . ? B211 B26 B27 C22 -133.1(12) . . . . ? C21 B26 B27 C22 -34.2(9) . . . . ? C23 B26 B27 B211 -126.0(15) . . . . ? B25 B26 B27 B211 39.2(10) . . . . ? C21 B26 B27 B211 98.9(11) . . . . ? C22 B26 B27 B211 133.1(12) . . . . ? C23 B26 B27 B212 -161.6(13) . . . . ? B25 B26 B27 B212 3.6(15) . . . . ? B211 B26 B27 B212 -35.6(11) . . . . ? C21 B26 B27 B212 63.3(13) . . . . ? C22 B26 B27 B212 97.5(13) . . . . ? C23 B26 B27 B28 133.1(15) . . . . ? B25 B26 B27 B28 -61.7(15) . . . . ? B211 B26 B27 B28 -100.9(14) . . . . ? C21 B26 B27 B28 -2.0(15) . . . . ? C22 B26 B27 B28 32.2(12) . . . . ? C21 C22 B28 B23 -37.8(11) . . . . ? B27 C22 B28 B23 -140.4(13) . . . . ? B26 C22 B28 B23 -105.8(12) . . . . ? Se22 C22 B28 B23 105.9(11) . . . . ? C21 C22 B28 B27 102.6(12) . . . . ? B23 C22 B28 B27 140.4(13) . . . . ? B26 C22 B28 B27 34.6(12) . . . . ? Se22 C22 B28 B27 -113.7(11) . . . . ? C21 C22 B28 B29 2.4(15) . . . . ? B27 C22 B28 B29 -100.2(14) . . . . ? B23 C22 B28 B29 40.2(11) . . . . ? B26 C22 B28 B29 -65.6(15) . . . . ? Se22 C22 B28 B29 146.1(10) . . . . ? C21 C22 B28 B212 63.8(14) . . . . ? B27 C22 B28 B212 -38.7(12) . . . . ? B23 C22 B28 B212 101.6(14) . . . . ? B26 C22 B28 B212 -4.2(17) . . . . ? Se22 C22 B28 B212 -152.5(10) . . . . ? C21 B23 B28 C22 34.0(10) . . . . ? B24 B23 B28 C22 96.3(12) . . . . ? B29 B23 B28 C22 133.8(13) . . . . ? C21 B23 B28 B27 -1.1(16) . . . . ? C22 B23 B28 B27 -35.1(11) . . . . ? B24 B23 B28 B27 61.2(16) . . . . ? B29 B23 B28 B27 98.7(15) . . . . ? C21 B23 B28 B29 -99.8(12) . . . . ? C22 B23 B28 B29 -133.8(13) . . . . ? B24 B23 B28 B29 -37.5(12) . . . . ? C21 B23 B28 B212 -63.8(16) . . . . ? C22 B23 B28 B212 -97.9(14) . . . . ? B24 B23 B28 B212 -1.5(18) . . . . ? B29 B23 B28 B212 36.0(13) . . . . ? B211 B27 B28 C22 -97.4(13) . . . . ? B212 B27 B28 C22 -135.4(15) . . . . ? B26 B27 B28 C22 -33.6(12) . . . . ? C22 B27 B28 B23 35.7(11) . . . . ? B211 B27 B28 B23 -61.7(16) . . . . ? B212 B27 B28 B23 -99.7(16) . . . . ? B26 B27 B28 B23 2.1(18) . . . . ? C22 B27 B28 B29 98.4(13) . . . . ? B211 B27 B28 B29 1.0(16) . . . . ? B212 B27 B28 B29 -37.0(14) . . . . ? B26 B27 B28 B29 64.8(16) . . . . ? C22 B27 B28 B212 135.4(15) . . . . ? B211 B27 B28 B212 38.0(14) . . . . ? B26 B27 B28 B212 101.8(15) . . . . ? C21 B24 B29 B23 39.7(11) . . . . ? B210 B24 B29 B23 138.3(12) . . . . ? B25 B24 B29 B23 101.7(13) . . . . ? C21 B24 B29 B210 -98.5(12) . . . . ? B23 B24 B29 B210 -138.3(12) . . . . ? B25 B24 B29 B210 -36.5(12) . . . . ? C21 B24 B29 B212 -60.3(16) . . . . ? B23 B24 B29 B212 -100.1(14) . . . . ? B210 B24 B29 B212 38.2(13) . . . . ? B25 B24 B29 B212 1.7(18) . . . . ? C21 B24 B29 B28 3.1(16) . . . . ? B23 B24 B29 B28 -36.6(12) . . . . ? B210 B24 B29 B28 101.6(14) . . . . ? B25 B24 B29 B28 65.1(16) . . . . ? C21 B23 B29 B24 -39.2(10) . . . . ? C22 B23 B29 B24 -98.0(12) . . . . ? B28 B23 B29 B24 -137.8(13) . . . . ? C21 B23 B29 B210 -2.0(15) . . . . ? C22 B23 B29 B210 -60.8(15) . . . . ? B24 B23 B29 B210 37.2(11) . . . . ? B28 B23 B29 B210 -100.6(14) . . . . ? C21 B23 B29 B212 62.1(16) . . . . ? C22 B23 B29 B212 3.3(18) . . . . ? B24 B23 B29 B212 101.3(15) . . . . ? B28 B23 B29 B212 -36.6(14) . . . . ? C21 B23 B29 B28 98.6(12) . . . . ? C22 B23 B29 B28 39.8(11) . . . . ? B24 B23 B29 B28 137.8(13) . . . . ? C22 B28 B29 B24 -3.3(16) . . . . ? B23 B28 B29 B24 37.2(12) . . . . ? B27 B28 B29 B24 -64.8(15) . . . . ? B212 B28 B29 B24 -102.0(16) . . . . ? C22 B28 B29 B23 -40.5(11) . . . . ? B27 B28 B29 B23 -102.0(13) . . . . ? B212 B28 B29 B23 -139.2(15) . . . . ? C22 B28 B29 B210 59.6(16) . . . . ? B23 B28 B29 B210 100.1(15) . . . . ? B27 B28 B29 B210 -1.9(17) . . . . ? B212 B28 B29 B210 -39.0(14) . . . . ? C22 B28 B29 B212 98.7(15) . . . . ? B23 B28 B29 B212 139.2(15) . . . . ? B27 B28 B29 B212 37.2(14) . . . . ? B211 B25 B210 B24 138.2(13) . . . . ? C21 B25 B210 B24 37.1(11) . . . . ? B26 B25 B210 B24 101.8(13) . . . . ? B211 B25 B210 B29 101.2(14) . . . . ? C21 B25 B210 B29 0.1(16) . . . . ? B26 B25 B210 B29 64.8(15) . . . . ? B24 B25 B210 B29 -37.1(12) . . . . ? C21 B25 B210 B211 -101.1(13) . . . . ? B26 B25 B210 B211 -36.4(12) . . . . ? B24 B25 B210 B211 -138.2(13) . . . . ? B211 B25 B210 B212 37.3(12) . . . . ? C21 B25 B210 B212 -63.8(14) . . . . ? B26 B25 B210 B212 0.9(16) . . . . ? B24 B25 B210 B212 -100.9(14) . . . . ? C21 B24 B210 B25 -37.5(12) . . . . ? B29 B24 B210 B25 -138.6(13) . . . . ? B23 B24 B210 B25 -100.4(13) . . . . ? C21 B24 B210 B29 101.1(13) . . . . ? B23 B24 B210 B29 38.2(12) . . . . ? B25 B24 B210 B29 138.6(13) . . . . ? C21 B24 B210 B211 -0.6(17) . . . . ? B29 B24 B210 B211 -101.7(14) . . . . ? B23 B24 B210 B211 -63.5(16) . . . . ? B25 B24 B210 B211 37.0(12) . . . . ? C21 B24 B210 B212 63.4(15) . . . . ? B29 B24 B210 B212 -37.7(12) . . . . ? B23 B24 B210 B212 0.5(16) . . . . ? B25 B24 B210 B212 100.9(14) . . . . ? B24 B29 B210 B25 38.3(12) . . . . ? B23 B29 B210 B25 1.2(17) . . . . ? B212 B29 B210 B25 -99.4(15) . . . . ? B28 B29 B210 B25 -60.5(17) . . . . ? B23 B29 B210 B24 -37.1(12) . . . . ? B212 B29 B210 B24 -137.7(14) . . . . ? B28 B29 B210 B24 -98.9(14) . . . . ? B24 B29 B210 B211 100.9(14) . . . . ? B23 B29 B210 B211 63.8(16) . . . . ? B212 B29 B210 B211 -36.8(13) . . . . ? B28 B29 B210 B211 2.1(18) . . . . ? B24 B29 B210 B212 137.7(14) . . . . ? B23 B29 B210 B212 100.6(14) . . . . ? B28 B29 B210 B212 38.8(13) . . . . ? C21 B25 B211 B27 -1.4(15) . . . . ? B210 B25 B211 B27 -99.7(13) . . . . ? B26 B25 B211 B27 41.2(11) . . . . ? B24 B25 B211 B27 -62.7(15) . . . . ? C21 B25 B211 B26 -42.5(11) . . . . ? B210 B25 B211 B26 -140.9(13) . . . . ? B24 B25 B211 B26 -103.9(13) . . . . ? C21 B25 B211 B210 98.4(12) . . . . ? B26 B25 B211 B210 140.9(13) . . . . ? B24 B25 B211 B210 37.0(12) . . . . ? C21 B25 B211 B212 61.4(15) . . . . ? B210 B25 B211 B212 -37.0(12) . . . . ? B26 B25 B211 B212 103.9(14) . . . . ? B24 B25 B211 B212 0.0(17) . . . . ? C22 B27 B211 B25 1.3(16) . . . . ? B212 B27 B211 B25 100.5(13) . . . . ? B28 B27 B211 B25 62.5(15) . . . . ? B26 B27 B211 B25 -40.8(11) . . . . ? C22 B27 B211 B26 42.1(11) . . . . ? B212 B27 B211 B26 141.3(13) . . . . ? B28 B27 B211 B26 103.3(12) . . . . ? C22 B27 B211 B210 -61.0(15) . . . . ? B212 B27 B211 B210 38.2(12) . . . . ? B28 B27 B211 B210 0.2(16) . . . . ? B26 B27 B211 B210 -103.1(13) . . . . ? C22 B27 B211 B212 -99.2(14) . . . . ? B28 B27 B211 B212 -37.9(12) . . . . ? B26 B27 B211 B212 -141.3(13) . . . . ? C23 B26 B211 B25 -119.9(19) . . . . ? C21 B26 B211 B25 40.1(10) . . . . ? B27 B26 B211 B25 134.1(12) . . . . ? C22 B26 B211 B25 95.5(11) . . . . ? C23 B26 B211 B27 106.1(19) . . . . ? B25 B26 B211 B27 -134.1(12) . . . . ? C21 B26 B211 B27 -94.0(11) . . . . ? C22 B26 B211 B27 -38.6(9) . . . . ? C23 B26 B211 B210 -154.9(16) . . . . ? B25 B26 B211 B210 -35.0(12) . . . . ? C21 B26 B211 B210 5.1(16) . . . . ? B27 B26 B211 B210 99.0(14) . . . . ? C22 B26 B211 B210 60.5(15) . . . . ? C23 B26 B211 B212 141.2(17) . . . . ? B25 B26 B211 B212 -98.9(14) . . . . ? C21 B26 B211 B212 -58.8(15) . . . . ? B27 B26 B211 B212 35.1(12) . . . . ? C22 B26 B211 B212 -3.4(15) . . . . ? B24 B210 B211 B25 -38.5(13) . . . . ? B29 B210 B211 B25 -101.6(14) . . . . ? B212 B210 B211 B25 -138.3(13) . . . . ? B25 B210 B211 B27 100.2(13) . . . . ? B24 B210 B211 B27 61.7(16) . . . . ? B29 B210 B211 B27 -1.4(17) . . . . ? B212 B210 B211 B27 -38.1(12) . . . . ? B25 B210 B211 B26 35.5(12) . . . . ? B24 B210 B211 B26 -3.0(18) . . . . ? B29 B210 B211 B26 -66.1(17) . . . . ? B212 B210 B211 B26 -102.8(14) . . . . ? B25 B210 B211 B212 138.3(13) . . . . ? B24 B210 B211 B212 99.8(14) . . . . ? B29 B210 B211 B212 36.7(13) . . . . ? C22 B27 B212 B29 -0.1(19) . . . . ? B211 B27 B212 B29 -100.3(17) . . . . ? B28 B27 B212 B29 38.1(13) . . . . ? B26 B27 B212 B29 -65.3(18) . . . . ? C22 B27 B212 B211 100.2(13) . . . . ? B28 B27 B212 B211 138.4(13) . . . . ? B26 B27 B212 B211 35.0(11) . . . . ? C22 B27 B212 B210 62.0(15) . . . . ? B211 B27 B212 B210 -38.2(12) . . . . ? B28 B27 B212 B210 100.2(13) . . . . ? B26 B27 B212 B210 -3.2(16) . . . . ? C22 B27 B212 B28 -38.2(12) . . . . ? B211 B27 B212 B28 -138.4(13) . . . . ? B26 B27 B212 B28 -103.4(13) . . . . ? B24 B29 B212 B27 61.1(19) . . . . ? B23 B29 B212 B27 -2(2) . . . . ? B210 B29 B212 B27 98.9(17) . . . . ? B28 B29 B212 B27 -37.8(14) . . . . ? B24 B29 B212 B211 -1.7(18) . . . . ? B23 B29 B212 B211 -64.7(17) . . . . ? B210 B29 B212 B211 36.1(13) . . . . ? B28 B29 B212 B211 -100.5(15) . . . . ? B24 B29 B212 B210 -37.8(13) . . . . ? B23 B29 B212 B210 -100.8(14) . . . . ? B28 B29 B212 B210 -136.6(15) . . . . ? B24 B29 B212 B28 98.8(15) . . . . ? B23 B29 B212 B28 35.8(13) . . . . ? B210 B29 B212 B28 136.6(15) . . . . ? B25 B211 B212 B27 -99.9(13) . . . . ? B26 B211 B212 B27 -35.8(12) . . . . ? B210 B211 B212 B27 -136.8(13) . . . . ? B25 B211 B212 B29 1.0(18) . . . . ? B27 B211 B212 B29 100.9(14) . . . . ? B26 B211 B212 B29 65.2(17) . . . . ? B210 B211 B212 B29 -35.8(12) . . . . ? B25 B211 B212 B210 36.8(12) . . . . ? B27 B211 B212 B210 136.8(13) . . . . ? B26 B211 B212 B210 101.0(13) . . . . ? B25 B211 B212 B28 -62.9(17) . . . . ? B27 B211 B212 B28 37.0(12) . . . . ? B26 B211 B212 B28 1.2(18) . . . . ? B210 B211 B212 B28 -99.8(15) . . . . ? B25 B210 B212 B27 1.4(16) . . . . ? B24 B210 B212 B27 -64.2(15) . . . . ? B29 B210 B212 B27 -101.5(14) . . . . ? B211 B210 B212 B27 37.9(12) . . . . ? B25 B210 B212 B29 102.9(14) . . . . ? B24 B210 B212 B29 37.3(12) . . . . ? B211 B210 B212 B29 139.5(14) . . . . ? B25 B210 B212 B211 -36.6(11) . . . . ? B24 B210 B212 B211 -102.1(13) . . . . ? B29 B210 B212 B211 -139.5(14) . . . . ? B25 B210 B212 B28 64.2(16) . . . . ? B24 B210 B212 B28 -1.4(18) . . . . ? B29 B210 B212 B28 -38.7(13) . . . . ? B211 B210 B212 B28 100.7(15) . . . . ? C22 B28 B212 B27 38.5(12) . . . . ? B23 B28 B212 B27 101.5(14) . . . . ? B29 B28 B212 B27 137.7(15) . . . . ? C22 B28 B212 B29 -99.2(14) . . . . ? B23 B28 B212 B29 -36.2(14) . . . . ? B27 B28 B212 B29 -137.7(15) . . . . ? C22 B28 B212 B211 1.7(17) . . . . ? B23 B28 B212 B211 64.7(17) . . . . ? B27 B28 B212 B211 -36.8(12) . . . . ? B29 B28 B212 B211 100.9(16) . . . . ? C22 B28 B212 B210 -61.2(16) . . . . ? B23 B28 B212 B210 1.8(18) . . . . ? B27 B28 B212 B210 -99.7(16) . . . . ? B29 B28 B212 B210 38.0(13) . . . . ? B25 B26 C23 C24 -51(3) . . . . ? B211 B26 C23 C24 33(3) . . . . ? C21 B26 C23 C24 -123.9(17) . . . . ? B27 B26 C23 C24 109.8(19) . . . . ? C22 B26 C23 C24 174.6(15) . . . . ? B26 C23 C24 C25 0(3) . . . . ? C26 O22 C25 O21 0(3) . . . . ? C26 O22 C25 C24 -178.8(17) . . . . ? C23 C24 C25 O21 23(3) . . . . ? C23 C24 C25 O22 -158.7(16) . . . . ? C211 Ir2 C27 C28 115.1(15) . . . . ? C29 Ir2 C27 C28 34.6(9) . . . . ? C210 Ir2 C27 C28 78.1(10) . . . . ? Se21 Ir2 C27 C28 155.6(8) . . . . ? Se22 Ir2 C27 C28 -83.9(10) . . . . ? C29 Ir2 C27 C211 -80.6(11) . . . . ? C210 Ir2 C27 C211 -37.1(10) . . . . ? C28 Ir2 C27 C211 -115.1(15) . . . . ? Se21 Ir2 C27 C211 40.5(14) . . . . ? Se22 Ir2 C27 C211 160.9(9) . . . . ? C211 Ir2 C27 C212 -128(3) . . . . ? C29 Ir2 C27 C212 152(3) . . . . ? C210 Ir2 C27 C212 -165(3) . . . . ? C28 Ir2 C27 C212 117(3) . . . . ? Se21 Ir2 C27 C212 -87(3) . . . . ? Se22 Ir2 C27 C212 33(3) . . . . ? C211 C27 C28 C29 5.4(19) . . . . ? C212 C27 C28 C29 -178.7(16) . . . . ? Ir2 C27 C28 C29 -58.3(12) . . . . ? C211 C27 C28 C213 -174.5(16) . . . . ? C212 C27 C28 C213 1(3) . . . . ? Ir2 C27 C28 C213 121.8(17) . . . . ? C211 C27 C28 Ir2 63.7(11) . . . . ? C212 C27 C28 Ir2 -120.4(17) . . . . ? C27 Ir2 C28 C29 121.7(15) . . . . ? C211 Ir2 C28 C29 82.2(11) . . . . ? C210 Ir2 C28 C29 39.1(9) . . . . ? Se21 Ir2 C28 C29 21(3) . . . . ? Se22 Ir2 C28 C29 -133.0(9) . . . . ? C211 Ir2 C28 C27 -39.5(11) . . . . ? C29 Ir2 C28 C27 -121.7(15) . . . . ? C210 Ir2 C28 C27 -82.6(12) . . . . ? Se21 Ir2 C28 C27 -100(2) . . . . ? Se22 Ir2 C28 C27 105.3(11) . . . . ? C27 Ir2 C28 C213 -115(3) . . . . ? C211 Ir2 C28 C213 -154(3) . . . . ? C29 Ir2 C28 C213 124(3) . . . . ? C210 Ir2 C28 C213 163(2) . . . . ? Se21 Ir2 C28 C213 145(2) . . . . ? Se22 Ir2 C28 C213 -9(2) . . . . ? C27 C28 C29 C210 -5.7(18) . . . . ? C213 C28 C29 C210 174.2(17) . . . . ? Ir2 C28 C29 C210 -62.8(10) . . . . ? C27 C28 C29 C214 178.4(17) . . . . ? C213 C28 C29 C214 -2(3) . . . . ? Ir2 C28 C29 C214 121.3(18) . . . . ? C27 C28 C29 Ir2 57.1(11) . . . . ? C213 C28 C29 Ir2 -123.0(19) . . . . ? C27 Ir2 C29 C28 -35.5(11) . . . . ? C211 Ir2 C29 C28 -78.9(12) . . . . ? C210 Ir2 C29 C28 -116.7(14) . . . . ? Se21 Ir2 C29 C28 -173.1(9) . . . . ? Se22 Ir2 C29 C28 58.8(11) . . . . ? C27 Ir2 C29 C210 81.2(12) . . . . ? C211 Ir2 C29 C210 37.8(10) . . . . ? C28 Ir2 C29 C210 116.7(14) . . . . ? Se21 Ir2 C29 C210 -56.4(11) . . . . ? Se22 Ir2 C29 C210 175.5(8) . . . . ? C27 Ir2 C29 C214 -160.3(19) . . . . ? C211 Ir2 C29 C214 156.3(19) . . . . ? C210 Ir2 C29 C214 119(2) . . . . ? C28 Ir2 C29 C214 -125(2) . . . . ? Se21 Ir2 C29 C214 62.1(17) . . . . ? Se22 Ir2 C29 C214 -66.0(17) . . . . ? C28 C29 C210 C211 3.7(17) . . . . ? C214 C29 C210 C211 179.8(15) . . . . ? Ir2 C29 C210 C211 -60.3(10) . . . . ? C28 C29 C210 C215 -175.7(15) . . . . ? C214 C29 C210 C215 0(3) . . . . ? Ir2 C29 C210 C215 120.3(16) . . . . ? C28 C29 C210 Ir2 64.0(10) . . . . ? C214 C29 C210 Ir2 -119.9(16) . . . . ? C27 Ir2 C210 C211 37.7(11) . . . . ? C29 Ir2 C210 C211 116.9(14) . . . . ? C28 Ir2 C210 C211 80.0(11) . . . . ? Se21 Ir2 C210 C211 -104.6(10) . . . . ? Se22 Ir2 C210 C211 104.9(16) . . . . ? C27 Ir2 C210 C29 -79.2(11) . . . . ? C211 Ir2 C210 C29 -116.9(14) . . . . ? C28 Ir2 C210 C29 -36.9(10) . . . . ? Se21 Ir2 C210 C29 138.5(9) . . . . ? Se22 Ir2 C210 C29 -12(2) . . . . ? C27 Ir2 C210 C215 162(2) . . . . ? C211 Ir2 C210 C215 125(2) . . . . ? C29 Ir2 C210 C215 -119(2) . . . . ? C28 Ir2 C210 C215 -155(2) . . . . ? Se21 Ir2 C210 C215 19.9(18) . . . . ? Se22 Ir2 C210 C215 -130.6(17) . . . . ? C29 C210 C211 C27 -0.4(17) . . . . ? C215 C210 C211 C27 179.0(17) . . . . ? Ir2 C210 C211 C27 -61.0(11) . . . . ? C29 C210 C211 C216 -177.4(18) . . . . ? C215 C210 C211 C216 2(3) . . . . ? Ir2 C210 C211 C216 122(2) . . . . ? C29 C210 C211 Ir2 60.6(10) . . . . ? C215 C210 C211 Ir2 -120.0(18) . . . . ? C28 C27 C211 C210 -3.0(18) . . . . ? C212 C27 C211 C210 -178.3(18) . . . . ? Ir2 C27 C211 C210 62.5(11) . . . . ? C28 C27 C211 C216 174.2(17) . . . . ? C212 C27 C211 C216 -1(3) . . . . ? Ir2 C27 C211 C216 -120.3(18) . . . . ? C28 C27 C211 Ir2 -65.5(11) . . . . ? C212 C27 C211 Ir2 119(2) . . . . ? C27 Ir2 C211 C210 -118.2(15) . . . . ? C29 Ir2 C211 C210 -38.6(9) . . . . ? C28 Ir2 C211 C210 -79.8(10) . . . . ? Se21 Ir2 C211 C210 86.5(10) . . . . ? Se22 Ir2 C211 C210 -149.2(8) . . . . ? C29 Ir2 C211 C27 79.7(11) . . . . ? C210 Ir2 C211 C27 118.2(15) . . . . ? C28 Ir2 C211 C27 38.5(10) . . . . ? Se21 Ir2 C211 C27 -155.2(10) . . . . ? Se22 Ir2 C211 C27 -31.0(14) . . . . ? C27 Ir2 C211 C216 117(3) . . . . ? C29 Ir2 C211 C216 -164(3) . . . . ? C210 Ir2 C211 C216 -125(3) . . . . ? C28 Ir2 C211 C216 155(3) . . . . ? Se21 Ir2 C211 C216 -39(3) . . . . ? Se22 Ir2 C211 C216 86(3) . . . . ? C310 Ir3 Se31 C31 -158.3(13) . . . . ? C37 Ir3 Se31 C31 135.8(9) . . . . ? C311 Ir3 Se31 C31 165.0(14) . . . . ? C39 Ir3 Se31 C31 -131.5(8) . . . . ? C38 Ir3 Se31 C31 -162(2) . . . . ? Se32 Ir3 Se31 C31 4.8(4) . . . . ? C310 Ir3 Se32 C32 132.4(19) . . . . ? C37 Ir3 Se32 C32 -149.6(8) . . . . ? C311 Ir3 Se32 C32 -138.2(17) . . . . ? C39 Ir3 Se32 C32 138.3(8) . . . . ? C38 Ir3 Se32 C32 173.1(8) . . . . ? Se31 Ir3 Se32 C32 -3.7(5) . . . . ? Ir3 Se31 C31 C32 -5.2(10) . . . . ? Ir3 Se31 C31 B34 138.8(11) . . . . ? Ir3 Se31 C31 B33 65.0(12) . . . . ? Ir3 Se31 C31 B35 -148.5(9) . . . . ? Ir3 Se31 C31 B36 -76.6(9) . . . . ? B34 C31 C32 B33 -39.8(12) . . . . ? B35 C31 C32 B33 -106.5(13) . . . . ? B36 C31 C32 B33 -146.4(11) . . . . ? Se31 C31 C32 B33 106.9(11) . . . . ? B34 C31 C32 B38 -2.7(16) . . . . ? B33 C31 C32 B38 37.1(12) . . . . ? B35 C31 C32 B38 -69.4(15) . . . . ? B36 C31 C32 B38 -109.3(12) . . . . ? Se31 C31 C32 B38 144.0(11) . . . . ? B34 C31 C32 B37 68.2(16) . . . . ? B33 C31 C32 B37 108.0(14) . . . . ? B35 C31 C32 B37 1.5(16) . . . . ? B36 C31 C32 B37 -38.4(12) . . . . ? Se31 C31 C32 B37 -145.1(11) . . . . ? B34 C31 C32 B36 106.5(12) . . . . ? B33 C31 C32 B36 146.4(11) . . . . ? B35 C31 C32 B36 39.9(11) . . . . ? Se31 C31 C32 B36 -106.7(10) . . . . ? B34 C31 C32 Se32 -144.1(11) . . . . ? B33 C31 C32 Se32 -104.3(12) . . . . ? B35 C31 C32 Se32 149.2(10) . . . . ? B36 C31 C32 Se32 109.3(11) . . . . ? Se31 C31 C32 Se32 2.6(14) . . . . ? Ir3 Se32 C32 C31 1.4(11) . . . . ? Ir3 Se32 C32 B33 -68.3(10) . . . . ? Ir3 Se32 C32 B38 -136.7(12) . . . . ? Ir3 Se32 C32 B37 146.1(11) . . . . ? Ir3 Se32 C32 B36 74.0(10) . . . . ? B34 C31 B33 C32 138.7(12) . . . . ? B35 C31 B33 C32 102.6(12) . . . . ? B36 C31 B33 C32 33.2(11) . . . . ? Se31 C31 B33 C32 -108.6(10) . . . . ? C32 C31 B33 B38 -35.7(12) . . . . ? B34 C31 B33 B38 103.0(15) . . . . ? B35 C31 B33 B38 66.9(17) . . . . ? B36 C31 B33 B38 -2.6(18) . . . . ? Se31 C31 B33 B38 -144.3(11) . . . . ? C32 C31 B33 B39 -99.3(15) . . . . ? B34 C31 B33 B39 39.4(14) . . . . ? B35 C31 B33 B39 3.3(19) . . . . ? B36 C31 B33 B39 -66.1(18) . . . . ? Se31 C31 B33 B39 152.1(12) . . . . ? C32 C31 B33 B34 -138.7(12) . . . . ? B35 C31 B33 B34 -36.1(13) . . . . ? B36 C31 B33 B34 -105.6(13) . . . . ? Se31 C31 B33 B34 112.7(12) . . . . ? B38 C32 B33 C31 -139.3(13) . . . . ? B37 C32 B33 C31 -102.1(13) . . . . ? B36 C32 B33 C31 -33.1(11) . . . . ? Se32 C32 B33 C31 110.4(10) . . . . ? C31 C32 B33 B38 139.3(13) . . . . ? B37 C32 B33 B38 37.2(14) . . . . ? B36 C32 B33 B38 106.3(13) . . . . ? Se32 C32 B33 B38 -110.3(12) . . . . ? C31 C32 B33 B39 98.1(15) . . . . ? B38 C32 B33 B39 -41.2(13) . . . . ? B37 C32 B33 B39 -4.0(19) . . . . ? B36 C32 B33 B39 65.0(16) . . . . ? Se32 C32 B33 B39 -151.5(12) . . . . ? C31 C32 B33 B34 34.7(10) . . . . ? B38 C32 B33 B34 -104.7(14) . . . . ? B37 C32 B33 B34 -67.4(15) . . . . ? B36 C32 B33 B34 1.6(15) . . . . ? Se32 C32 B33 B34 145.1(10) . . . . ? C32 C31 B34 B35 -103.2(12) . . . . ? B33 C31 B34 B35 -142.2(13) . . . . ? B36 C31 B34 B35 -34.1(12) . . . . ? Se31 C31 B34 B35 111.1(12) . . . . ? C32 C31 B34 B310 -63.5(16) . . . . ? B33 C31 B34 B310 -102.4(15) . . . . ? B35 C31 B34 B310 39.7(12) . . . . ? B36 C31 B34 B310 5.6(18) . . . . ? Se31 C31 B34 B310 150.8(11) . . . . ? C32 C31 B34 B33 38.9(12) . . . . ? B35 C31 B34 B33 142.2(13) . . . . ? B36 C31 B34 B33 108.1(13) . . . . ? Se31 C31 B34 B33 -106.8(12) . . . . ? C32 C31 B34 B39 1.1(16) . . . . ? B33 C31 B34 B39 -37.8(13) . . . . ? B35 C31 B34 B39 104.4(15) . . . . ? B36 C31 B34 B39 70.3(16) . . . . ? Se31 C31 B34 B39 -144.6(11) . . . . ? C32 B33 B34 C31 -34.6(10) . . . . ? B38 B33 B34 C31 -96.7(15) . . . . ? B39 B33 B34 C31 -135.6(15) . . . . ? C31 B33 B34 B35 34.6(11) . . . . ? C32 B33 B34 B35 0.0(16) . . . . ? B38 B33 B34 B35 -62.1(17) . . . . ? B39 B33 B34 B35 -101.1(16) . . . . ? C31 B33 B34 B310 97.7(14) . . . . ? C32 B33 B34 B310 63.1(15) . . . . ? B38 B33 B34 B310 1.0(19) . . . . ? B39 B33 B34 B310 -38.0(14) . . . . ? C31 B33 B34 B39 135.6(15) . . . . ? C32 B33 B34 B39 101.1(15) . . . . ? B38 B33 B34 B39 39.0(15) . . . . ? C32 C31 B35 B310 64.2(15) . . . . ? B34 C31 B35 B310 -40.4(13) . . . . ? B33 C31 B35 B310 -3.3(17) . . . . ? B36 C31 B35 B310 104.3(13) . . . . ? Se31 C31 B35 B310 -150.5(11) . . . . ? C32 C31 B35 B34 104.6(13) . . . . ? B33 C31 B35 B34 37.1(14) . . . . ? B36 C31 B35 B34 144.7(13) . . . . ? Se31 C31 B35 B34 -110.1(12) . . . . ? C32 C31 B35 B311 1.9(15) . . . . ? B34 C31 B35 B311 -102.7(14) . . . . ? B33 C31 B35 B311 -65.6(15) . . . . ? B36 C31 B35 B311 42.0(11) . . . . ? Se31 C31 B35 B311 147.2(10) . . . . ? C32 C31 B35 B36 -40.1(11) . . . . ? B34 C31 B35 B36 -144.7(13) . . . . ? B33 C31 B35 B36 -107.6(13) . . . . ? Se31 C31 B35 B36 105.2(11) . . . . ? B310 B34 B35 C31 -134.3(14) . . . . ? B33 B34 B35 C31 -34.0(11) . . . . ? B39 B34 B35 C31 -96.1(14) . . . . ? C31 B34 B35 B310 134.3(14) . . . . ? B33 B34 B35 B310 100.2(15) . . . . ? B39 B34 B35 B310 38.2(13) . . . . ? C31 B34 B35 B311 95.8(12) . . . . ? B310 B34 B35 B311 -38.5(12) . . . . ? B33 B34 B35 B311 61.7(14) . . . . ? B39 B34 B35 B311 -0.3(16) . . . . ? C31 B34 B35 B36 32.6(11) . . . . ? B310 B34 B35 B36 -101.7(14) . . . . ? B33 B34 B35 B36 -1.5(17) . . . . ? B39 B34 B35 B36 -63.5(15) . . . . ? C31 C32 B36 C33 107.1(15) . . . . ? B33 C32 B36 C33 139.8(14) . . . . ? B38 C32 B36 C33 -152.4(15) . . . . ? B37 C32 B36 C33 -113.9(16) . . . . ? Se32 C32 B36 C33 -2.3(17) . . . . ? C31 C32 B36 B311 -96.2(11) . . . . ? B33 C32 B36 B311 -63.5(14) . . . . ? B38 C32 B36 B311 4.2(17) . . . . ? B37 C32 B36 B311 42.8(12) . . . . ? Se32 C32 B36 B311 154.4(9) . . . . ? B33 C32 B36 C31 32.7(11) . . . . ? B38 C32 B36 C31 100.5(14) . . . . ? B37 C32 B36 C31 139.0(12) . . . . ? Se32 C32 B36 C31 -109.4(10) . . . . ? C31 C32 B36 B37 -139.0(12) . . . . ? B33 C32 B36 B37 -106.3(14) . . . . ? B38 C32 B36 B37 -38.5(14) . . . . ? Se32 C32 B36 B37 111.7(13) . . . . ? C31 C32 B36 B35 -35.1(9) . . . . ? B33 C32 B36 B35 -2.4(15) . . . . ? B38 C32 B36 B35 65.4(16) . . . . ? B37 C32 B36 B35 103.9(13) . . . . ? Se32 C32 B36 B35 -144.4(9) . . . . ? C32 C31 B36 C33 -103.5(14) . . . . ? B34 C31 B36 C33 152.5(14) . . . . ? B33 C31 B36 C33 -136.2(14) . . . . ? B35 C31 B36 C33 118.8(15) . . . . ? Se31 C31 B36 C33 5.7(16) . . . . ? C32 C31 B36 B311 95.9(11) . . . . ? B34 C31 B36 B311 -8.1(16) . . . . ? B33 C31 B36 B311 63.2(15) . . . . ? B35 C31 B36 B311 -41.8(11) . . . . ? Se31 C31 B36 B311 -154.8(9) . . . . ? B34 C31 B36 C32 -104.0(13) . . . . ? B33 C31 B36 C32 -32.7(12) . . . . ? B35 C31 B36 C32 -137.7(12) . . . . ? Se31 C31 B36 C32 109.2(10) . . . . ? C32 C31 B36 B37 34.6(10) . . . . ? B34 C31 B36 B37 -69.4(15) . . . . ? B33 C31 B36 B37 1.8(15) . . . . ? B35 C31 B36 B37 -103.1(12) . . . . ? Se31 C31 B36 B37 143.8(10) . . . . ? C32 C31 B36 B35 137.7(12) . . . . ? B34 C31 B36 B35 33.7(13) . . . . ? B33 C31 B36 B35 105.0(14) . . . . ? Se31 C31 B36 B35 -113.1(11) . . . . ? C31 B35 B36 C33 -102.0(16) . . . . ? B310 B35 B36 C33 161.1(14) . . . . ? B34 B35 B36 C33 -133.6(16) . . . . ? B311 B35 B36 C33 127.0(17) . . . . ? C31 B35 B36 B311 131.0(12) . . . . ? B310 B35 B36 B311 34.1(12) . . . . ? B34 B35 B36 B311 99.4(14) . . . . ? C31 B35 B36 C32 33.9(9) . . . . ? B310 B35 B36 C32 -63.0(14) . . . . ? B34 B35 B36 C32 2.2(15) . . . . ? B311 B35 B36 C32 -97.2(12) . . . . ? B310 B35 B36 C31 -96.9(13) . . . . ? B34 B35 B36 C31 -31.6(11) . . . . ? B311 B35 B36 C31 -131.0(12) . . . . ? C31 B35 B36 B37 93.2(12) . . . . ? B310 B35 B36 B37 -3.7(16) . . . . ? B34 B35 B36 B37 61.6(15) . . . . ? B311 B35 B36 B37 -37.8(12) . . . . ? C31 C32 B37 B311 -4.1(17) . . . . ? B33 C32 B37 B311 63.6(17) . . . . ? B38 C32 B37 B311 98.9(15) . . . . ? B36 C32 B37 B311 -43.0(11) . . . . ? Se32 C32 B37 B311 -151.0(11) . . . . ? C31 C32 B37 B36 38.9(12) . . . . ? B33 C32 B37 B36 106.7(14) . . . . ? B38 C32 B37 B36 142.0(13) . . . . ? Se32 C32 B37 B36 -108.0(12) . . . . ? C31 C32 B37 B312 -64.7(15) . . . . ? B33 C32 B37 B312 3.1(17) . . . . ? B38 C32 B37 B312 38.3(13) . . . . ? B36 C32 B37 B312 -103.6(13) . . . . ? Se32 C32 B37 B312 148.4(11) . . . . ? C31 C32 B37 B38 -103.0(14) . . . . ? B33 C32 B37 B38 -35.3(14) . . . . ? B36 C32 B37 B38 -142.0(13) . . . . ? Se32 C32 B37 B38 110.1(13) . . . . ? C33 B36 B37 C32 102.3(15) . . . . ? B311 B36 B37 C32 -129.8(13) . . . . ? C31 B36 B37 C32 -33.1(10) . . . . ? B35 B36 B37 C32 -92.0(12) . . . . ? C33 B36 B37 B311 -127.9(16) . . . . ? C32 B36 B37 B311 129.8(13) . . . . ? C31 B36 B37 B311 96.7(12) . . . . ? B35 B36 B37 B311 37.8(12) . . . . ? C33 B36 B37 B312 -164.8(13) . . . . ? B311 B36 B37 B312 -36.8(12) . . . . ? C32 B36 B37 B312 92.9(13) . . . . ? C31 B36 B37 B312 59.8(13) . . . . ? B35 B36 B37 B312 0.9(16) . . . . ? C33 B36 B37 B38 135.0(15) . . . . ? B311 B36 B37 B38 -97.0(15) . . . . ? C32 B36 B37 B38 32.7(11) . . . . ? C31 B36 B37 B38 -0.4(15) . . . . ? B35 B36 B37 B38 -59.2(15) . . . . ? C31 C32 B38 B33 -37.6(13) . . . . ? B37 C32 B38 B33 -143.1(14) . . . . ? B36 C32 B38 B33 -106.2(15) . . . . ? Se32 C32 B38 B33 103.7(13) . . . . ? C31 C32 B38 B312 65.2(16) . . . . ? B33 C32 B38 B312 102.8(16) . . . . ? B37 C32 B38 B312 -40.3(14) . . . . ? B36 C32 B38 B312 -3.3(19) . . . . ? Se32 C32 B38 B312 -153.5(12) . . . . ? C31 C32 B38 B39 3.1(18) . . . . ? B33 C32 B38 B39 40.7(14) . . . . ? B37 C32 B38 B39 -102.4(16) . . . . ? B36 C32 B38 B39 -65.5(18) . . . . ? Se32 C32 B38 B39 144.4(12) . . . . ? C31 C32 B38 B37 105.5(12) . . . . ? B33 C32 B38 B37 143.1(14) . . . . ? B36 C32 B38 B37 36.9(13) . . . . ? Se32 C32 B38 B37 -113.2(13) . . . . ? C31 B33 B38 C32 34.5(11) . . . . ? B39 B33 B38 C32 133.6(15) . . . . ? B34 B33 B38 C32 94.5(13) . . . . ? C31 B33 B38 B312 -61.3(18) . . . . ? C32 B33 B38 B312 -95.9(16) . . . . ? B39 B33 B38 B312 37.7(14) . . . . ? B34 B33 B38 B312 -1(2) . . . . ? C31 B33 B38 B39 -99.0(16) . . . . ? C32 B33 B38 B39 -133.6(15) . . . . ? B34 B33 B38 B39 -39.1(14) . . . . ? C31 B33 B38 B37 2.1(18) . . . . ? C32 B33 B38 B37 -32.4(12) . . . . ? B39 B33 B38 B37 101.2(15) . . . . ? B34 B33 B38 B37 62.1(17) . . . . ? B311 B37 B38 C32 -96.7(13) . . . . ? B36 B37 B38 C32 -34.4(11) . . . . ? B312 B37 B38 C32 -133.5(15) . . . . ? C32 B37 B38 B33 33.3(13) . . . . ? B311 B37 B38 B33 -63.4(16) . . . . ? B36 B37 B38 B33 -1.1(18) . . . . ? B312 B37 B38 B33 -100.2(16) . . . . ? C32 B37 B38 B312 133.5(15) . . . . ? B311 B37 B38 B312 36.8(12) . . . . ? B36 B37 B38 B312 99.1(14) . . . . ? C32 B37 B38 B39 97.1(14) . . . . ? B311 B37 B38 B39 0.3(16) . . . . ? B36 B37 B38 B39 62.7(16) . . . . ? B312 B37 B38 B39 -36.4(13) . . . . ? C31 B33 B39 B38 99.8(15) . . . . ? C32 B33 B39 B38 40.5(14) . . . . ? B34 B33 B39 B38 137.2(16) . . . . ? C31 B33 B39 B312 62.2(18) . . . . ? C32 B33 B39 B312 3.0(19) . . . . ? B38 B33 B39 B312 -37.6(15) . . . . ? B34 B33 B39 B312 99.7(16) . . . . ? C31 B33 B39 B34 -37.5(14) . . . . ? C32 B33 B39 B34 -96.7(15) . . . . ? B38 B33 B39 B34 -137.2(16) . . . . ? C31 B33 B39 B310 -2(2) . . . . ? C32 B33 B39 B310 -61.1(19) . . . . ? B38 B33 B39 B310 -101.7(18) . . . . ? B34 B33 B39 B310 35.6(14) . . . . ? C32 B38 B39 B33 -40.7(13) . . . . ? B312 B38 B39 B33 -137.7(15) . . . . ? B37 B38 B39 B33 -101.3(14) . . . . ? C32 B38 B39 B312 97.0(15) . . . . ? B33 B38 B39 B312 137.7(15) . . . . ? B37 B38 B39 B312 36.4(12) . . . . ? C32 B38 B39 B34 -2(2) . . . . ? B33 B38 B39 B34 38.3(14) . . . . ? B312 B38 B39 B34 -99.4(16) . . . . ? B37 B38 B39 B34 -63.0(17) . . . . ? C32 B38 B39 B310 58.3(17) . . . . ? B33 B38 B39 B310 98.9(15) . . . . ? B312 B38 B39 B310 -38.8(13) . . . . ? B37 B38 B39 B310 -2.3(17) . . . . ? C31 B34 B39 B33 38.3(13) . . . . ? B35 B34 B39 B33 101.7(15) . . . . ? B310 B34 B39 B33 138.7(15) . . . . ? C31 B34 B39 B38 0.8(19) . . . . ? B35 B34 B39 B38 64.2(17) . . . . ? B310 B34 B39 B38 101.2(17) . . . . ? B33 B34 B39 B38 -37.5(14) . . . . ? C31 B34 B39 B312 -62.2(16) . . . . ? B35 B34 B39 B312 1.2(17) . . . . ? B310 B34 B39 B312 38.2(13) . . . . ? B33 B34 B39 B312 -100.5(16) . . . . ? C31 B34 B39 B310 -100.3(14) . . . . ? B35 B34 B39 B310 -37.0(12) . . . . ? B33 B34 B39 B310 -138.7(15) . . . . ? C31 B35 B310 B34 39.2(12) . . . . ? B311 B35 B310 B34 136.9(14) . . . . ? B36 B35 B310 B34 103.0(14) . . . . ? C31 B35 B310 B311 -97.7(12) . . . . ? B34 B35 B310 B311 -136.9(14) . . . . ? B36 B35 B310 B311 -33.9(11) . . . . ? C31 B35 B310 B312 -59.0(15) . . . . ? B34 B35 B310 B312 -98.1(14) . . . . ? B311 B35 B310 B312 38.7(12) . . . . ? B36 B35 B310 B312 4.9(17) . . . . ? C31 B35 B310 B39 1.9(18) . . . . ? B34 B35 B310 B39 -37.2(14) . . . . ? B311 B35 B310 B39 99.6(15) . . . . ? B36 B35 B310 B39 65.8(17) . . . . ? C31 B34 B310 B35 -40.3(12) . . . . ? B33 B34 B310 B35 -102.5(14) . . . . ? B39 B34 B310 B35 -138.7(15) . . . . ? C31 B34 B310 B311 -0.6(18) . . . . ? B35 B34 B310 B311 39.7(13) . . . . ? B33 B34 B310 B311 -62.8(17) . . . . ? B39 B34 B310 B311 -99.0(15) . . . . ? C31 B34 B310 B312 61.9(16) . . . . ? B35 B34 B310 B312 102.3(15) . . . . ? B33 B34 B310 B312 -0.2(18) . . . . ? B39 B34 B310 B312 -36.4(13) . . . . ? C31 B34 B310 B39 98.4(15) . . . . ? B35 B34 B310 B39 138.7(15) . . . . ? B33 B34 B310 B39 36.2(13) . . . . ? B33 B39 B310 B35 0(2) . . . . ? B38 B39 B310 B35 -62.1(18) . . . . ? B312 B39 B310 B35 -100.4(15) . . . . ? B34 B39 B310 B35 37.0(14) . . . . ? B33 B39 B310 B34 -37.0(14) . . . . ? B38 B39 B310 B34 -99.1(14) . . . . ? B312 B39 B310 B34 -137.4(14) . . . . ? B33 B39 B310 B311 65.6(18) . . . . ? B38 B39 B310 B311 3.5(17) . . . . ? B312 B39 B310 B311 -34.8(12) . . . . ? B34 B39 B310 B311 102.5(14) . . . . ? B33 B39 B310 B312 100.4(17) . . . . ? B38 B39 B310 B312 38.3(13) . . . . ? B34 B39 B310 B312 137.4(14) . . . . ? B35 B310 B311 B36 34.3(12) . . . . ? B34 B310 B311 B36 -4.4(18) . . . . ? B312 B310 B311 B36 -102.2(13) . . . . ? B39 B310 B311 B36 -68.2(15) . . . . ? B35 B310 B311 B312 136.4(12) . . . . ? B34 B310 B311 B312 97.8(14) . . . . ? B39 B310 B311 B312 34.0(11) . . . . ? B35 B310 B311 B37 99.1(13) . . . . ? B34 B310 B311 B37 60.4(17) . . . . ? B312 B310 B311 B37 -37.3(12) . . . . ? B39 B310 B311 B37 -3.3(16) . . . . ? B34 B310 B311 B35 -38.7(13) . . . . ? B312 B310 B311 B35 -136.4(12) . . . . ? B39 B310 B311 B35 -102.4(13) . . . . ? C33 B36 B311 B310 -147.9(18) . . . . ? C32 B36 B311 B310 62.8(15) . . . . ? C31 B36 B311 B310 7.1(15) . . . . ? B37 B36 B311 B310 104.4(15) . . . . ? B35 B36 B311 B310 -33.1(12) . . . . ? C33 B36 B311 B312 145.9(18) . . . . ? C32 B36 B311 B312 -3.3(16) . . . . ? C31 B36 B311 B312 -59.0(15) . . . . ? B37 B36 B311 B312 38.2(13) . . . . ? B35 B36 B311 B312 -99.2(15) . . . . ? C33 B36 B311 B37 108(2) . . . . ? C32 B36 B311 B37 -41.6(11) . . . . ? C31 B36 B311 B37 -97.3(12) . . . . ? B35 B36 B311 B37 -137.5(14) . . . . ? C33 B36 B311 B35 -115(2) . . . . ? C32 B36 B311 B35 95.9(12) . . . . ? C31 B36 B311 B35 40.2(10) . . . . ? B37 B36 B311 B35 137.5(14) . . . . ? C32 B37 B311 B310 -56.7(16) . . . . ? B36 B37 B311 B310 -100.3(13) . . . . ? B312 B37 B311 B310 37.8(12) . . . . ? B38 B37 B311 B310 1.9(16) . . . . ? C32 B37 B311 B36 43.6(11) . . . . ? B312 B37 B311 B36 138.1(13) . . . . ? B38 B37 B311 B36 102.2(13) . . . . ? C32 B37 B311 B312 -94.4(14) . . . . ? B36 B37 B311 B312 -138.1(13) . . . . ? B38 B37 B311 B312 -35.9(12) . . . . ? C32 B37 B311 B35 5.2(17) . . . . ? B36 B37 B311 B35 -38.5(12) . . . . ? B312 B37 B311 B35 99.6(14) . . . . ? B38 B37 B311 B35 63.7(15) . . . . ? C31 B35 B311 B310 99.7(13) . . . . ? B34 B35 B311 B310 38.9(11) . . . . ? B36 B35 B311 B310 142.4(13) . . . . ? C31 B35 B311 B36 -42.7(10) . . . . ? B310 B35 B311 B36 -142.4(13) . . . . ? B34 B35 B311 B36 -103.5(13) . . . . ? C31 B35 B311 B312 60.1(14) . . . . ? B310 B35 B311 B312 -39.6(12) . . . . ? B34 B35 B311 B312 -0.7(15) . . . . ? B36 B35 B311 B312 102.8(13) . . . . ? C31 B35 B311 B37 -4.4(16) . . . . ? B310 B35 B311 B37 -104.1(15) . . . . ? B34 B35 B311 B37 -65.2(15) . . . . ? B36 B35 B311 B37 38.3(12) . . . . ? C32 B38 B312 B311 1(2) . . . . ? B33 B38 B312 B311 63(2) . . . . ? B39 B38 B312 B311 101.2(16) . . . . ? B37 B38 B312 B311 -38.2(13) . . . . ? C32 B38 B312 B39 -100.3(15) . . . . ? B33 B38 B312 B39 -37.8(14) . . . . ? B37 B38 B312 B39 -139.4(14) . . . . ? C32 B38 B312 B310 -61.3(18) . . . . ? B33 B38 B312 B310 1(2) . . . . ? B39 B38 B312 B310 39.0(14) . . . . ? B37 B38 B312 B310 -100.5(15) . . . . ? C32 B38 B312 B37 39.2(13) . . . . ? B33 B38 B312 B37 101.7(15) . . . . ? B39 B38 B312 B37 139.4(14) . . . . ? B310 B311 B312 B38 -100.2(16) . . . . ? B36 B311 B312 B38 2(2) . . . . ? B37 B311 B312 B38 39.6(14) . . . . ? B35 B311 B312 B38 -62.6(17) . . . . ? B310 B311 B312 B39 -36.2(12) . . . . ? B36 B311 B312 B39 65.7(17) . . . . ? B37 B311 B312 B39 103.7(14) . . . . ? B35 B311 B312 B39 1.4(17) . . . . ? B36 B311 B312 B310 101.9(13) . . . . ? B37 B311 B312 B310 139.8(12) . . . . ? B35 B311 B312 B310 37.6(11) . . . . ? B310 B311 B312 B37 -139.8(12) . . . . ? B36 B311 B312 B37 -38.0(12) . . . . ? B35 B311 B312 B37 -102.2(12) . . . . ? B33 B39 B312 B38 37.0(14) . . . . ? B34 B39 B312 B38 100.7(14) . . . . ? B310 B39 B312 B38 137.2(14) . . . . ? B33 B39 B312 B311 -65.3(18) . . . . ? B38 B39 B312 B311 -102.3(15) . . . . ? B34 B39 B312 B311 -1.6(18) . . . . ? B310 B39 B312 B311 34.9(12) . . . . ? B33 B39 B312 B310 -100.2(15) . . . . ? B38 B39 B312 B310 -137.2(14) . . . . ? B34 B39 B312 B310 -36.5(12) . . . . ? B33 B39 B312 B37 -1(2) . . . . ? B38 B39 B312 B37 -38.3(14) . . . . ? B34 B39 B312 B37 62.4(18) . . . . ? B310 B39 B312 B37 98.9(15) . . . . ? B35 B310 B312 B38 62.3(18) . . . . ? B34 B310 B312 B38 -0.6(19) . . . . ? B311 B310 B312 B38 102.2(15) . . . . ? B39 B310 B312 B38 -38.4(14) . . . . ? B35 B310 B312 B311 -40.0(12) . . . . ? B34 B310 B312 B311 -102.8(13) . . . . ? B39 B310 B312 B311 -140.6(12) . . . . ? B35 B310 B312 B39 100.6(13) . . . . ? B34 B310 B312 B39 37.8(13) . . . . ? B311 B310 B312 B39 140.6(12) . . . . ? B35 B310 B312 B37 -4.2(17) . . . . ? B34 B310 B312 B37 -67.1(16) . . . . ? B311 B310 B312 B37 35.7(11) . . . . ? B39 B310 B312 B37 -104.9(13) . . . . ? C32 B37 B312 B38 -38.1(12) . . . . ? B311 B37 B312 B38 -137.6(14) . . . . ? B36 B37 B312 B38 -100.6(14) . . . . ? C32 B37 B312 B311 99.5(13) . . . . ? B36 B37 B312 B311 37.1(11) . . . . ? B38 B37 B312 B311 137.6(14) . . . . ? C32 B37 B312 B39 -1.0(18) . . . . ? B311 B37 B312 B39 -100.5(16) . . . . ? B36 B37 B312 B39 -63.5(17) . . . . ? B38 B37 B312 B39 37.1(14) . . . . ? C32 B37 B312 B310 64.4(15) . . . . ? B311 B37 B312 B310 -35.2(12) . . . . ? B36 B37 B312 B310 1.9(16) . . . . ? B38 B37 B312 B310 102.5(14) . . . . ? B311 B36 C33 C34 34(3) . . . . ? C32 B36 C33 C34 179.7(18) . . . . ? C31 B36 C33 C34 -118(2) . . . . ? B37 B36 C33 C34 113(2) . . . . ? B35 B36 C33 C34 -50(3) . . . . ? B36 C33 C34 C35 3(3) . . . . ? C36 O32 C35 O31 4(3) . . . . ? C36 O32 C35 C34 177.6(17) . . . . ? C33 C34 C35 O31 0(4) . . . . ? C33 C34 C35 O32 -173.7(19) . . . . ? C310 Ir3 C37 C38 77.6(16) . . . . ? C311 Ir3 C37 C38 112.0(19) . . . . ? C39 Ir3 C37 C38 37.8(11) . . . . ? Se31 Ir3 C37 C38 159.0(9) . . . . ? Se32 Ir3 C37 C38 -76.1(12) . . . . ? C310 Ir3 C37 C311 -34.4(17) . . . . ? C39 Ir3 C37 C311 -74.2(16) . . . . ? C38 Ir3 C37 C311 -112.0(19) . . . . ? Se31 Ir3 C37 C311 47.0(18) . . . . ? Se32 Ir3 C37 C311 171.9(17) . . . . ? C310 Ir3 C37 C312 -161(4) . . . . ? C311 Ir3 C37 C312 -127(4) . . . . ? C39 Ir3 C37 C312 159(4) . . . . ? C38 Ir3 C37 C312 121(4) . . . . ? Se31 Ir3 C37 C312 -80(3) . . . . ? Se32 Ir3 C37 C312 45(3) . . . . ? C311 C37 C38 C39 3.4(17) . . . . ? C312 C37 C38 C39 177.4(17) . . . . ? Ir3 C37 C38 C39 -60.7(10) . . . . ? C311 C37 C38 C313 -178.3(15) . . . . ? C312 C37 C38 C313 -4(3) . . . . ? Ir3 C37 C38 C313 117.6(16) . . . . ? C311 C37 C38 Ir3 64.2(11) . . . . ? C312 C37 C38 Ir3 -121.8(19) . . . . ? C310 Ir3 C38 C37 -82.4(16) . . . . ? C311 Ir3 C38 C37 -42.2(16) . . . . ? C39 Ir3 C38 C37 -117.5(16) . . . . ? Se31 Ir3 C38 C37 -78(3) . . . . ? Se32 Ir3 C38 C37 115.1(12) . . . . ? C310 Ir3 C38 C39 35.1(14) . . . . ? C37 Ir3 C38 C39 117.5(16) . . . . ? C311 Ir3 C38 C39 75.3(16) . . . . ? Se31 Ir3 C38 C39 40(3) . . . . ? Se32 Ir3 C38 C39 -127.4(11) . . . . ? C310 Ir3 C38 C313 157(3) . . . . ? C37 Ir3 C38 C313 -121(3) . . . . ? C311 Ir3 C38 C313 -163(3) . . . . ? C39 Ir3 C38 C313 122(3) . . . . ? Se31 Ir3 C38 C313 162(2) . . . . ? Se32 Ir3 C38 C313 -5(3) . . . . ? C37 C38 C39 C310 -1(2) . . . . ? C313 C38 C39 C310 -179.2(18) . . . . ? Ir3 C38 C39 C310 -61.2(15) . . . . ? C37 C38 C39 C314 -175(2) . . . . ? C313 C38 C39 C314 7(3) . . . . ? Ir3 C38 C39 C314 125(2) . . . . ? C37 C38 C39 Ir3 60.3(11) . . . . ? C313 C38 C39 Ir3 -118.0(16) . . . . ? C37 Ir3 C39 C310 81.4(17) . . . . ? C311 Ir3 C39 C310 35.8(16) . . . . ? C38 Ir3 C39 C310 119(2) . . . . ? Se31 Ir3 C39 C310 -49.1(19) . . . . ? Se32 Ir3 C39 C310 -175.9(16) . . . . ? C310 Ir3 C39 C38 -119(2) . . . . ? C37 Ir3 C39 C38 -37.4(11) . . . . ? C311 Ir3 C39 C38 -83.0(15) . . . . ? Se31 Ir3 C39 C38 -168.0(8) . . . . ? Se32 Ir3 C39 C38 65.3(12) . . . . ? C310 Ir3 C39 C314 110(4) . . . . ? C37 Ir3 C39 C314 -169(4) . . . . ? C311 Ir3 C39 C314 146(4) . . . . ? C38 Ir3 C39 C314 -131(4) . . . . ? Se31 Ir3 C39 C314 61(3) . . . . ? Se32 Ir3 C39 C314 -66(3) . . . . ? C38 C39 C310 C311 -2(3) . . . . ? C314 C39 C310 C311 173(2) . . . . ? Ir3 C39 C310 C311 -64(2) . . . . ? C38 C39 C310 C315 -170(2) . . . . ? C314 C39 C310 C315 5(4) . . . . ? Ir3 C39 C310 C315 128(3) . . . . ? C38 C39 C310 Ir3 61.6(12) . . . . ? C314 C39 C310 Ir3 -123.4(17) . . . . ? C37 Ir3 C310 C311 38.8(16) . . . . ? C39 Ir3 C310 C311 119(3) . . . . ? C38 Ir3 C310 C311 81.4(18) . . . . ? Se31 Ir3 C310 C311 -97(2) . . . . ? Se32 Ir3 C310 C311 128(3) . . . . ? C37 Ir3 C310 C39 -80.4(16) . . . . ? C311 Ir3 C310 C39 -119(3) . . . . ? C38 Ir3 C310 C39 -37.8(14) . . . . ? Se31 Ir3 C310 C39 143.4(15) . . . . ? Se32 Ir3 C310 C39 9(3) . . . . ? C37 Ir3 C310 C315 151(5) . . . . ? C311 Ir3 C310 C315 112(6) . . . . ? C39 Ir3 C310 C315 -128(6) . . . . ? C38 Ir3 C310 C315 -166(5) . . . . ? Se31 Ir3 C310 C315 15(5) . . . . ? Se32 Ir3 C310 C315 -120(4) . . . . ? C39 C310 C311 C37 5(3) . . . . ? C315 C310 C311 C37 174.2(18) . . . . ? Ir3 C310 C311 C37 -59.5(15) . . . . ? C39 C310 C311 C316 -173.5(19) . . . . ? C315 C310 C311 C316 -4(4) . . . . ? Ir3 C310 C311 C316 122(2) . . . . ? C39 C310 C311 Ir3 64.1(17) . . . . ? C315 C310 C311 Ir3 -126(2) . . . . ? C38 C37 C311 C310 -5(2) . . . . ? C312 C37 C311 C310 -179(2) . . . . ? Ir3 C37 C311 C310 60.6(17) . . . . ? C38 C37 C311 C316 173.3(18) . . . . ? C312 C37 C311 C316 0(3) . . . . ? Ir3 C37 C311 C316 -121(2) . . . . ? C38 C37 C311 Ir3 -65.6(11) . . . . ? C312 C37 C311 Ir3 121(2) . . . . ? C37 Ir3 C311 C310 -119(2) . . . . ? C39 Ir3 C311 C310 -35.8(19) . . . . ? C38 Ir3 C311 C310 -79(2) . . . . ? Se31 Ir3 C311 C310 92(2) . . . . ? Se32 Ir3 C311 C310 -136(3) . . . . ? C310 Ir3 C311 C37 119(2) . . . . ? C39 Ir3 C311 C37 83.4(13) . . . . ? C38 Ir3 C311 C37 39.7(11) . . . . ? Se31 Ir3 C311 C37 -149.0(13) . . . . ? Se32 Ir3 C311 C37 -16(3) . . . . ? C310 Ir3 C311 C316 -123(6) . . . . ? C37 Ir3 C311 C316 118(5) . . . . ? C39 Ir3 C311 C316 -159(5) . . . . ? C38 Ir3 C311 C316 157(5) . . . . ? Se31 Ir3 C311 C316 -31(4) . . . . ? Se32 Ir3 C311 C316 101(3) . . . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 26.11 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 3.393 _refine_diff_density_min -0.857 _refine_diff_density_rms 0.220