data_jonmg01 _publ_contact_author_name 'William D. Jones' _publ_contact_author_address 'Department of Chemistry, University of Rochester, Rochester, New York 14627' _publ_contact_author_email 'jones@chem.rochester.edu' _publ_requested_journal 'Organometallics' _publ_section_title ; Carbon-Sulfur Bond Cleavage of Methyl Substituted Thiophenes ; loop_ _publ_author_name 'Matthew R. Grochowski' 'William W. Brennessel' 'William D. Jones*' _publ_author_address ; Department of Chemistry, University of Rochester, Rochester, NY 14627; ; _publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Bruker (2006). SAINT V7.34A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). APEX2 V2.1-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (2007). SADABS V2007/2, University of G\"ottingen, Germany. Sheldrick, G. M. (2000). SHELXTL, Bruker AXS, Inc., Madison, WI, USA. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; [(Cp*Ir)3(mu-S)2]+[Cp*IrCl3]2-, 2 ; _chemical_name_common jonmg01 _chemical_melting_point ? _chemical_formula_moiety 'C30 H45 Ir3 S2, 2(C10 H15 Cl3 Ir), 2(C6 H8 S)' _chemical_formula_sum 'C62 H91 Cl6 Ir5 S4' _chemical_formula_weight 2138.29 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 10.9688(9) _cell_length_b 16.3357(13) _cell_length_c 20.4096(16) _cell_angle_alpha 72.210(1) _cell_angle_beta 78.404(1) _cell_angle_gamma 87.161(1) _cell_volume 3410.8(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 3925 _cell_measurement_theta_min 2.52 _cell_measurement_theta_max 33.02 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.082 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2028 _exptl_absorpt_coefficient_mu 10.113 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1102 _exptl_absorpt_correction_T_max 0.2966 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _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 SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60766 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 32.03 _reflns_number_total 23487 _reflns_number_gt 20560 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0201P)^2^+1.2077P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23487 _refine_ls_number_parameters 723 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0234 _refine_ls_wR_factor_ref 0.0508 _refine_ls_wR_factor_gt 0.0490 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.998404(9) 0.314660(6) -0.065776(5) 0.00896(2) Uani 1 1 d . . . Ir2 Ir 0.761922(9) 0.253874(6) 0.014710(5) 0.00834(2) Uani 1 1 d . . . Ir3 Ir 0.977240(9) 0.190865(6) 0.068194(5) 0.00835(2) Uani 1 1 d . . . S1 S 0.92012(6) 0.17782(4) -0.02992(4) 0.01000(12) Uani 1 1 d . . . S2 S 0.90624(6) 0.32873(4) 0.04127(4) 0.01030(12) Uani 1 1 d . . . C1 C 1.1127(3) 0.32357(18) -0.17099(15) 0.0141(5) Uani 1 1 d . . . C2 C 1.0134(3) 0.38393(19) -0.17794(15) 0.0149(6) Uani 1 1 d . . . C3 C 1.0293(3) 0.44392(18) -0.14004(15) 0.0141(5) Uani 1 1 d . . . C4 C 1.1370(3) 0.41827(18) -0.10892(15) 0.0129(5) Uani 1 1 d . . . C5 C 1.1879(3) 0.34360(18) -0.12793(15) 0.0126(5) Uani 1 1 d . . . C6 C 1.1376(3) 0.2541(2) -0.20543(17) 0.0197(6) Uani 1 1 d . . . H6A H 1.1951 0.2758 -0.2505 0.030 Uiso 1 1 calc R . . H6B H 1.0592 0.2360 -0.2132 0.030 Uiso 1 1 calc R . . H6C H 1.1747 0.2049 -0.1751 0.030 Uiso 1 1 calc R . . C7 C 0.9185(3) 0.3901(2) -0.22198(17) 0.0224(7) Uani 1 1 d . . . H7A H 0.9507 0.4269 -0.2697 0.034 Uiso 1 1 calc R . . H7B H 0.8423 0.4149 -0.2020 0.034 Uiso 1 1 calc R . . H7C H 0.9001 0.3326 -0.2233 0.034 Uiso 1 1 calc R . . C8 C 0.9539(3) 0.5221(2) -0.14013(18) 0.0210(6) Uani 1 1 d . . . H8A H 0.9812 0.5675 -0.1844 0.032 Uiso 1 1 calc R . . H8B H 0.9650 0.5420 -0.1009 0.032 Uiso 1 1 calc R . . H8C H 0.8658 0.5085 -0.1350 0.032 Uiso 1 1 calc R . . C9 C 1.1913(3) 0.4632(2) -0.06743(17) 0.0194(6) Uani 1 1 d . . . H9A H 1.2499 0.5080 -0.0993 0.029 Uiso 1 1 calc R . . H9B H 1.2352 0.4216 -0.0346 0.029 Uiso 1 1 calc R . . H9C H 1.1245 0.4894 -0.0411 0.029 Uiso 1 1 calc R . . C10 C 1.3055(3) 0.29914(19) -0.11163(17) 0.0173(6) Uani 1 1 d . . . H10A H 1.3751 0.3240 -0.1502 0.026 Uiso 1 1 calc R . . H10B H 1.2974 0.2377 -0.1059 0.026 Uiso 1 1 calc R . . H10C H 1.3212 0.3065 -0.0681 0.026 Uiso 1 1 calc R . . C11 C 0.5811(3) 0.29518(19) 0.06435(15) 0.0129(5) Uani 1 1 d . . . C12 C 0.5996(3) 0.32886(18) -0.01046(15) 0.0131(5) Uani 1 1 d . . . C13 C 0.6095(2) 0.25721(18) -0.03950(15) 0.0120(5) Uani 1 1 d . . . C14 C 0.5979(2) 0.17943(18) 0.01841(15) 0.0119(5) Uani 1 1 d . . . C15 C 0.5825(2) 0.20278(18) 0.08227(15) 0.0119(5) Uani 1 1 d . . . C16 C 0.5562(3) 0.3456(2) 0.11514(16) 0.0177(6) Uani 1 1 d . . . H16A H 0.4667 0.3442 0.1345 0.027 Uiso 1 1 calc R . . H16B H 0.5839 0.4052 0.0911 0.027 Uiso 1 1 calc R . . H16C H 0.6015 0.3205 0.1533 0.027 Uiso 1 1 calc R . . C17 C 0.6010(3) 0.42219(19) -0.05169(17) 0.0201(6) Uani 1 1 d . . . H17A H 0.5157 0.4408 -0.0555 0.030 Uiso 1 1 calc R . . H17B H 0.6515 0.4307 -0.0987 0.030 Uiso 1 1 calc R . . H17C H 0.6365 0.4561 -0.0278 0.030 Uiso 1 1 calc R . . C18 C 0.6223(3) 0.2622(2) -0.11522(15) 0.0159(6) Uani 1 1 d . . . H18A H 0.5517 0.2324 -0.1210 0.024 Uiso 1 1 calc R . . H18B H 0.7000 0.2349 -0.1303 0.024 Uiso 1 1 calc R . . H18C H 0.6238 0.3226 -0.1438 0.024 Uiso 1 1 calc R . . C19 C 0.5973(3) 0.09077(19) 0.01219(16) 0.0158(6) Uani 1 1 d . . . H19A H 0.5114 0.0691 0.0239 0.024 Uiso 1 1 calc R . . H19B H 0.6457 0.0529 0.0446 0.024 Uiso 1 1 calc R . . H19C H 0.6343 0.0921 -0.0360 0.024 Uiso 1 1 calc R . . C20 C 0.5641(3) 0.14228(19) 0.15548(15) 0.0162(6) Uani 1 1 d . . . H20A H 0.4749 0.1346 0.1755 0.024 Uiso 1 1 calc R . . H20B H 0.6048 0.1661 0.1843 0.024 Uiso 1 1 calc R . . H20C H 0.6006 0.0866 0.1545 0.024 Uiso 1 1 calc R . . C21 C 1.0671(3) 0.18086(18) 0.15819(15) 0.0129(5) Uani 1 1 d . . . C22 C 0.9570(3) 0.12800(18) 0.18075(15) 0.0131(5) Uani 1 1 d . . . C23 C 0.9742(3) 0.06326(18) 0.14473(15) 0.0125(5) Uani 1 1 d . . . C24 C 1.0940(3) 0.07815(18) 0.09925(15) 0.0121(5) Uani 1 1 d . . . C25 C 1.1511(3) 0.15047(18) 0.10771(15) 0.0128(5) Uani 1 1 d . . . C26 C 1.0915(3) 0.2518(2) 0.18591(17) 0.0209(6) Uani 1 1 d . . . H26A H 1.1338 0.2289 0.2256 0.031 Uiso 1 1 calc R . . H26B H 1.0123 0.2772 0.2015 0.031 Uiso 1 1 calc R . . H26C H 1.1442 0.2960 0.1488 0.031 Uiso 1 1 calc R . . C27 C 0.8505(3) 0.1326(2) 0.23849(16) 0.0210(6) Uani 1 1 d . . . H27A H 0.8760 0.1089 0.2839 0.032 Uiso 1 1 calc R . . H27B H 0.7797 0.0991 0.2372 0.032 Uiso 1 1 calc R . . H27C H 0.8263 0.1926 0.2321 0.032 Uiso 1 1 calc R . . C28 C 0.8879(3) -0.00948(19) 0.15680(18) 0.0194(6) Uani 1 1 d . . . H28A H 0.9056 -0.0579 0.1959 0.029 Uiso 1 1 calc R . . H28B H 0.8992 -0.0273 0.1143 0.029 Uiso 1 1 calc R . . H28C H 0.8018 0.0088 0.1682 0.029 Uiso 1 1 calc R . . C29 C 1.1544(3) 0.0234(2) 0.05556(16) 0.0189(6) Uani 1 1 d . . . H29A H 1.1952 -0.0251 0.0844 0.028 Uiso 1 1 calc R . . H29B H 1.2164 0.0577 0.0164 0.028 Uiso 1 1 calc R . . H29C H 1.0911 0.0016 0.0371 0.028 Uiso 1 1 calc R . . C30 C 1.2814(3) 0.1810(2) 0.07548(17) 0.0203(6) Uani 1 1 d . . . H30A H 1.3383 0.1453 0.1035 0.030 Uiso 1 1 calc R . . H30B H 1.2896 0.2410 0.0740 0.030 Uiso 1 1 calc R . . H30C H 1.3020 0.1767 0.0277 0.030 Uiso 1 1 calc R . . Ir4 Ir 0.577436(10) 0.414296(7) 0.304465(6) 0.01154(2) Uani 1 1 d . . . Cl1 Cl 0.52974(7) 0.51041(5) 0.19765(4) 0.01762(14) Uani 1 1 d . . . Cl2 Cl 0.75108(7) 0.35983(5) 0.23552(4) 0.01620(13) Uani 1 1 d . . . Cl3 Cl 0.71159(7) 0.52756(5) 0.30433(4) 0.01961(14) Uani 1 1 d . . . C31 C 0.4174(3) 0.41867(19) 0.38184(17) 0.0199(6) Uani 1 1 d . . . C32 C 0.3890(3) 0.3680(2) 0.33950(16) 0.0218(7) Uani 1 1 d . . . C33 C 0.4703(3) 0.2966(2) 0.34685(17) 0.0231(7) Uani 1 1 d . . . C34 C 0.5488(3) 0.3014(2) 0.39441(17) 0.0235(7) Uani 1 1 d . . . C35 C 0.5171(3) 0.3753(2) 0.41626(16) 0.0208(6) Uani 1 1 d . . . C36 C 0.3500(4) 0.4974(2) 0.3920(2) 0.0401(11) Uani 1 1 d . . . H36A H 0.2781 0.4803 0.4307 0.060 Uiso 1 1 calc R . . H36B H 0.3215 0.5295 0.3488 0.060 Uiso 1 1 calc R . . H36C H 0.4063 0.5338 0.4030 0.060 Uiso 1 1 calc R . . C37 C 0.2907(4) 0.3873(3) 0.2959(2) 0.0401(10) Uani 1 1 d . . . H37A H 0.2205 0.3472 0.3189 0.060 Uiso 1 1 calc R . . H37B H 0.3251 0.3811 0.2495 0.060 Uiso 1 1 calc R . . H37C H 0.2620 0.4464 0.2907 0.060 Uiso 1 1 calc R . . C38 C 0.4725(5) 0.2247(3) 0.3159(2) 0.0465(12) Uani 1 1 d . . . H38A H 0.4398 0.1722 0.3529 0.070 Uiso 1 1 calc R . . H38B H 0.5583 0.2154 0.2945 0.070 Uiso 1 1 calc R . . H38C H 0.4210 0.2393 0.2800 0.070 Uiso 1 1 calc R . . C39 C 0.6433(4) 0.2361(3) 0.4194(2) 0.0449(12) Uani 1 1 d . . . H39A H 0.6020 0.1887 0.4589 0.067 Uiso 1 1 calc R . . H39B H 0.7058 0.2631 0.4346 0.067 Uiso 1 1 calc R . . H39C H 0.6839 0.2139 0.3811 0.067 Uiso 1 1 calc R . . C40 C 0.5751(4) 0.4048(3) 0.4657(2) 0.0390(10) Uani 1 1 d . . . H40A H 0.5288 0.3801 0.5137 0.059 Uiso 1 1 calc R . . H40B H 0.5726 0.4677 0.4530 0.059 Uiso 1 1 calc R . . H40C H 0.6617 0.3860 0.4627 0.059 Uiso 1 1 calc R . . Ir5 Ir 0.303876(10) 0.895045(7) 0.274363(6) 0.01087(2) Uani 1 1 d . . . Cl4 Cl 0.14614(7) 0.84685(5) 0.22650(4) 0.01827(14) Uani 1 1 d . . . Cl5 Cl 0.19492(8) 1.03006(5) 0.26448(4) 0.02455(17) Uani 1 1 d . . . Cl6 Cl 0.41174(7) 0.95260(5) 0.15478(4) 0.01956(15) Uani 1 1 d . . . C41 C 0.4123(3) 0.78555(18) 0.31508(15) 0.0131(5) Uani 1 1 d . . . C42 C 0.2924(3) 0.78040(18) 0.36185(15) 0.0142(5) Uani 1 1 d . . . C43 C 0.2782(3) 0.85479(19) 0.38648(15) 0.0146(5) Uani 1 1 d . . . C44 C 0.3922(3) 0.90570(18) 0.35619(15) 0.0134(5) Uani 1 1 d . . . C45 C 0.4738(3) 0.86299(19) 0.31294(15) 0.0142(5) Uani 1 1 d . . . C46 C 0.4682(3) 0.7205(2) 0.27998(17) 0.0197(6) Uani 1 1 d . . . H46A H 0.5151 0.6788 0.3108 0.030 Uiso 1 1 calc R . . H46B H 0.5242 0.7496 0.2358 0.030 Uiso 1 1 calc R . . H46C H 0.4018 0.6906 0.2703 0.030 Uiso 1 1 calc R . . C47 C 0.1994(3) 0.70840(19) 0.38131(17) 0.0198(6) Uani 1 1 d . . . H47A H 0.2216 0.6606 0.4194 0.030 Uiso 1 1 calc R . . H47B H 0.1996 0.6889 0.3404 0.030 Uiso 1 1 calc R . . H47C H 0.1163 0.7288 0.3968 0.030 Uiso 1 1 calc R . . C48 C 0.1694(3) 0.8751(2) 0.43627(16) 0.0186(6) Uani 1 1 d . . . H48A H 0.1877 0.8578 0.4837 0.028 Uiso 1 1 calc R . . H48B H 0.0955 0.8438 0.4363 0.028 Uiso 1 1 calc R . . H48C H 0.1540 0.9371 0.4214 0.028 Uiso 1 1 calc R . . C49 C 0.4188(3) 0.9873(2) 0.36939(17) 0.0202(6) Uani 1 1 d . . . H49A H 0.4462 0.9739 0.4143 0.030 Uiso 1 1 calc R . . H49B H 0.3432 1.0217 0.3710 0.030 Uiso 1 1 calc R . . H49C H 0.4846 1.0197 0.3316 0.030 Uiso 1 1 calc R . . C50 C 0.6011(3) 0.8929(2) 0.27214(17) 0.0195(6) Uani 1 1 d . . . H50A H 0.6636 0.8578 0.2961 0.029 Uiso 1 1 calc R . . H50B H 0.6128 0.9533 0.2686 0.029 Uiso 1 1 calc R . . H50C H 0.6105 0.8871 0.2250 0.029 Uiso 1 1 calc R . . S3 S 1.06946(8) 0.30348(6) 0.45655(4) 0.02603(18) Uani 1 1 d . . . C51 C 1.0504(3) 0.2343(2) 0.40959(17) 0.0242(7) Uani 1 1 d . . . C52 C 0.9746(3) 0.2702(2) 0.36364(18) 0.0258(7) Uani 1 1 d . . . H52A H 0.9515 0.2421 0.3334 0.031 Uiso 1 1 calc R . . C53 C 0.9331(3) 0.3536(2) 0.36486(17) 0.0231(7) Uani 1 1 d . . . H53A H 0.8806 0.3868 0.3351 0.028 Uiso 1 1 calc R . . C54 C 0.9756(3) 0.3814(2) 0.41276(17) 0.0223(7) Uani 1 1 d . . . C55 C 1.1103(4) 0.1479(3) 0.4229(2) 0.0347(9) Uani 1 1 d . . . H55A H 1.0983 0.1217 0.3873 0.052 Uiso 1 1 calc R . . H55B H 1.0722 0.1108 0.4695 0.052 Uiso 1 1 calc R . . H55C H 1.1995 0.1545 0.4205 0.052 Uiso 1 1 calc R . . C56 C 0.9508(4) 0.4647(2) 0.4280(2) 0.0321(8) Uani 1 1 d . . . H56A H 0.8892 0.4967 0.4015 0.048 Uiso 1 1 calc R . . H56B H 1.0282 0.4985 0.4142 0.048 Uiso 1 1 calc R . . H56C H 0.9185 0.4539 0.4783 0.048 Uiso 1 1 calc R . . S4 S 0.67754(8) 0.83521(6) 0.45061(5) 0.02583(18) Uani 1 1 d . . . C57 C 0.7727(3) 0.7747(2) 0.40528(17) 0.0217(7) Uani 1 1 d . . . C58 C 0.8732(3) 0.8222(2) 0.36408(17) 0.0217(7) Uani 1 1 d . . . H58A H 0.9367 0.8005 0.3350 0.026 Uiso 1 1 calc R . . C59 C 0.8749(3) 0.9071(2) 0.36828(17) 0.0238(7) Uani 1 1 d . . . H59A H 0.9395 0.9476 0.3424 0.029 Uiso 1 1 calc R . . C60 C 0.7752(3) 0.9249(2) 0.41288(18) 0.0251(7) Uani 1 1 d . . . C61 C 0.7411(4) 0.6832(2) 0.4144(2) 0.0348(9) Uani 1 1 d . . . H61A H 0.8124 0.6567 0.3916 0.052 Uiso 1 1 calc R . . H61B H 0.6691 0.6816 0.3931 0.052 Uiso 1 1 calc R . . H61C H 0.7210 0.6516 0.4646 0.052 Uiso 1 1 calc R . . C62 C 0.7446(4) 1.0060(3) 0.4320(2) 0.0395(10) Uani 1 1 d . . . H62A H 0.8186 1.0435 0.4166 0.059 Uiso 1 1 calc R . . H62B H 0.7177 0.9921 0.4830 0.059 Uiso 1 1 calc R . . H62C H 0.6775 1.0356 0.4090 0.059 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 0.00783(5) 0.00899(4) 0.00920(5) -0.00203(4) -0.00077(4) -0.00028(3) Ir2 0.00623(4) 0.00996(5) 0.00883(5) -0.00273(4) -0.00184(3) 0.00073(3) Ir3 0.00660(4) 0.00879(4) 0.00920(5) -0.00202(3) -0.00177(3) 0.00087(3) S1 0.0086(3) 0.0101(3) 0.0116(3) -0.0038(2) -0.0019(2) 0.0000(2) S2 0.0101(3) 0.0099(3) 0.0115(3) -0.0041(2) -0.0026(2) 0.0012(2) C1 0.0151(14) 0.0148(13) 0.0106(13) -0.0036(10) 0.0018(10) -0.0035(10) C2 0.0154(14) 0.0178(14) 0.0082(12) 0.0002(10) 0.0000(10) -0.0037(11) C3 0.0147(14) 0.0112(12) 0.0124(13) 0.0008(10) -0.0003(11) -0.0015(10) C4 0.0112(13) 0.0133(13) 0.0108(13) -0.0022(10) 0.0044(10) -0.0041(10) C5 0.0103(12) 0.0131(12) 0.0116(13) -0.0019(10) 0.0022(10) -0.0019(10) C6 0.0246(16) 0.0184(14) 0.0171(15) -0.0090(12) 0.0000(12) -0.0030(12) C7 0.0231(17) 0.0283(17) 0.0134(14) -0.0008(12) -0.0059(12) -0.0037(13) C8 0.0189(15) 0.0171(14) 0.0245(17) -0.0040(12) -0.0026(13) 0.0030(12) C9 0.0196(15) 0.0187(14) 0.0221(16) -0.0107(12) -0.0004(12) -0.0063(12) C10 0.0113(13) 0.0187(14) 0.0209(15) -0.0060(12) -0.0010(11) 0.0002(11) C11 0.0058(12) 0.0188(14) 0.0158(14) -0.0083(11) -0.0016(10) 0.0020(10) C12 0.0096(12) 0.0148(13) 0.0169(14) -0.0054(11) -0.0072(11) 0.0035(10) C13 0.0069(12) 0.0167(13) 0.0148(13) -0.0071(11) -0.0053(10) 0.0042(10) C14 0.0048(11) 0.0176(13) 0.0142(13) -0.0072(11) 0.0000(10) -0.0008(9) C15 0.0049(11) 0.0183(13) 0.0131(13) -0.0064(11) -0.0008(10) 0.0012(10) C16 0.0155(14) 0.0223(15) 0.0195(15) -0.0132(12) -0.0032(12) 0.0053(11) C17 0.0225(16) 0.0172(14) 0.0209(16) -0.0031(12) -0.0104(13) 0.0053(12) C18 0.0148(14) 0.0236(15) 0.0111(13) -0.0069(11) -0.0046(11) 0.0030(11) C19 0.0142(14) 0.0176(14) 0.0171(14) -0.0097(11) 0.0016(11) -0.0039(11) C20 0.0155(14) 0.0203(14) 0.0112(13) -0.0022(11) -0.0018(11) -0.0022(11) C21 0.0154(13) 0.0133(13) 0.0110(13) -0.0026(10) -0.0068(11) 0.0005(10) C22 0.0125(13) 0.0149(13) 0.0104(12) -0.0014(10) -0.0036(10) 0.0047(10) C23 0.0113(13) 0.0115(12) 0.0129(13) 0.0003(10) -0.0044(10) 0.0005(10) C24 0.0113(13) 0.0122(12) 0.0126(13) -0.0021(10) -0.0056(10) 0.0037(10) C25 0.0097(12) 0.0132(13) 0.0142(13) -0.0001(10) -0.0057(10) 0.0002(10) C26 0.0297(18) 0.0169(14) 0.0200(16) -0.0064(12) -0.0126(13) 0.0017(13) C27 0.0191(15) 0.0243(16) 0.0151(15) -0.0027(12) 0.0004(12) 0.0063(12) C28 0.0160(15) 0.0142(14) 0.0257(17) -0.0020(12) -0.0037(12) -0.0039(11) C29 0.0203(15) 0.0182(14) 0.0169(15) -0.0051(12) -0.0033(12) 0.0080(12) C30 0.0106(14) 0.0255(16) 0.0234(16) -0.0036(13) -0.0063(12) 0.0002(11) Ir4 0.01182(5) 0.01165(5) 0.00994(5) -0.00220(4) -0.00097(4) -0.00004(4) Cl1 0.0177(3) 0.0182(3) 0.0136(3) 0.0004(3) -0.0037(3) 0.0005(3) Cl2 0.0131(3) 0.0207(3) 0.0149(3) -0.0067(3) -0.0017(3) 0.0026(3) Cl3 0.0223(4) 0.0172(3) 0.0197(4) -0.0052(3) -0.0042(3) -0.0055(3) C31 0.0199(15) 0.0133(13) 0.0202(15) -0.0020(11) 0.0050(12) 0.0027(11) C32 0.0156(15) 0.0331(18) 0.0120(14) -0.0011(13) 0.0014(11) -0.0087(13) C33 0.0300(18) 0.0175(15) 0.0175(15) -0.0053(12) 0.0084(13) -0.0113(13) C34 0.0225(16) 0.0173(15) 0.0189(16) 0.0048(12) 0.0065(13) 0.0017(12) C35 0.0201(16) 0.0283(17) 0.0112(14) -0.0028(12) -0.0006(12) -0.0033(13) C36 0.039(2) 0.0250(19) 0.041(2) -0.0046(17) 0.0162(19) 0.0087(16) C37 0.024(2) 0.063(3) 0.024(2) 0.0002(19) -0.0011(15) -0.0179(19) C38 0.063(3) 0.030(2) 0.041(2) -0.0184(19) 0.019(2) -0.021(2) C39 0.028(2) 0.034(2) 0.046(3) 0.0171(18) 0.0067(18) 0.0129(17) C40 0.035(2) 0.064(3) 0.0207(18) -0.0131(19) -0.0054(16) -0.015(2) Ir5 0.01116(5) 0.01157(5) 0.00902(5) -0.00163(4) -0.00245(4) 0.00069(4) Cl4 0.0132(3) 0.0244(4) 0.0171(3) -0.0045(3) -0.0046(3) -0.0036(3) Cl5 0.0352(5) 0.0193(4) 0.0218(4) -0.0066(3) -0.0143(3) 0.0135(3) Cl6 0.0207(4) 0.0244(4) 0.0106(3) -0.0001(3) -0.0023(3) -0.0082(3) C41 0.0121(13) 0.0143(13) 0.0118(13) -0.0035(10) -0.0013(10) 0.0038(10) C42 0.0159(14) 0.0141(13) 0.0101(13) 0.0001(10) -0.0026(11) 0.0007(10) C43 0.0151(14) 0.0180(14) 0.0093(12) -0.0028(10) -0.0019(10) 0.0018(11) C44 0.0128(13) 0.0159(13) 0.0107(13) -0.0016(10) -0.0043(10) 0.0001(10) C45 0.0125(13) 0.0178(14) 0.0118(13) -0.0026(11) -0.0046(11) 0.0027(10) C46 0.0234(16) 0.0185(14) 0.0170(15) -0.0069(12) -0.0020(12) 0.0052(12) C47 0.0190(15) 0.0154(14) 0.0211(16) -0.0017(12) -0.0006(12) -0.0038(11) C48 0.0186(15) 0.0220(15) 0.0138(14) -0.0064(12) 0.0008(12) 0.0046(12) C49 0.0228(16) 0.0198(15) 0.0218(16) -0.0097(12) -0.0072(13) -0.0004(12) C50 0.0126(14) 0.0251(16) 0.0188(15) -0.0035(12) -0.0032(12) 0.0001(12) S3 0.0213(4) 0.0410(5) 0.0146(4) -0.0047(3) -0.0057(3) -0.0031(4) C51 0.0162(15) 0.0369(19) 0.0164(15) -0.0068(14) 0.0020(12) -0.0006(13) C52 0.0175(16) 0.044(2) 0.0177(16) -0.0120(15) -0.0021(13) -0.0023(14) C53 0.0150(15) 0.0370(19) 0.0186(16) -0.0085(14) -0.0064(12) 0.0020(13) C54 0.0185(16) 0.0318(18) 0.0144(15) -0.0051(13) -0.0008(12) -0.0012(13) C55 0.030(2) 0.043(2) 0.027(2) -0.0081(17) -0.0005(16) 0.0083(17) C56 0.032(2) 0.039(2) 0.028(2) -0.0116(17) -0.0085(16) -0.0049(16) S4 0.0197(4) 0.0356(5) 0.0184(4) -0.0057(3) 0.0013(3) -0.0008(3) C57 0.0229(17) 0.0260(16) 0.0156(15) -0.0039(12) -0.0066(13) 0.0020(13) C58 0.0154(15) 0.0296(17) 0.0174(15) -0.0025(13) -0.0051(12) 0.0064(12) C59 0.0210(16) 0.0298(18) 0.0173(16) -0.0007(13) -0.0055(13) -0.0019(13) C60 0.0296(19) 0.0252(17) 0.0206(16) -0.0048(13) -0.0088(14) 0.0018(14) C61 0.049(3) 0.0290(19) 0.0262(19) -0.0035(15) -0.0140(18) -0.0036(17) C62 0.054(3) 0.037(2) 0.030(2) -0.0145(18) -0.0100(19) 0.009(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C4 2.181(3) . ? Ir1 C3 2.186(3) . ? Ir1 C5 2.196(3) . ? Ir1 C2 2.198(3) . ? Ir1 C1 2.225(3) . ? Ir1 S1 2.2820(7) . ? Ir1 S2 2.2900(7) . ? Ir1 Ir2 2.8210(2) . ? Ir1 Ir3 2.8341(2) . ? Ir2 C12 2.168(3) . ? Ir2 C13 2.172(3) . ? Ir2 C14 2.197(3) . ? Ir2 C15 2.200(3) . ? Ir2 C11 2.212(3) . ? Ir2 S1 2.2862(7) . ? Ir2 S2 2.2884(7) . ? Ir2 Ir3 2.8175(2) . ? Ir3 C22 2.181(3) . ? Ir3 C23 2.187(3) . ? Ir3 C24 2.194(3) . ? Ir3 C25 2.212(3) . ? Ir3 C21 2.214(3) . ? Ir3 S2 2.2853(7) . ? Ir3 S1 2.2862(7) . ? C1 C2 1.431(4) . ? C1 C5 1.433(4) . ? C1 C6 1.496(4) . ? C2 C3 1.457(4) . ? C2 C7 1.487(4) . ? C3 C4 1.437(4) . ? C3 C8 1.487(4) . ? C4 C5 1.444(4) . ? C4 C9 1.495(4) . ? C5 C10 1.495(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.431(4) . ? C11 C15 1.440(4) . ? C11 C16 1.488(4) . ? C12 C13 1.455(4) . ? C12 C17 1.499(4) . ? C13 C14 1.437(4) . ? C13 C18 1.501(4) . ? C14 C15 1.443(4) . ? C14 C19 1.492(4) . ? C15 C20 1.499(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C25 1.429(4) . ? C21 C22 1.432(4) . ? C21 C26 1.493(4) . ? C22 C23 1.447(4) . ? C22 C27 1.500(4) . ? C23 C24 1.432(4) . ? C23 C28 1.486(4) . ? C24 C25 1.435(4) . ? C24 C29 1.492(4) . ? C25 C30 1.488(4) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? Ir4 C31 2.127(3) . ? Ir4 C32 2.141(3) . ? Ir4 C35 2.144(3) . ? Ir4 C34 2.151(3) . ? Ir4 C33 2.151(3) . ? Ir4 Cl1 2.4036(7) . ? Ir4 Cl3 2.4194(7) . ? Ir4 Cl2 2.4329(7) . ? C31 C32 1.449(5) . ? C31 C35 1.456(5) . ? C31 C36 1.500(5) . ? C32 C33 1.423(5) . ? C32 C37 1.495(5) . ? C33 C34 1.442(5) . ? C33 C38 1.490(5) . ? C34 C35 1.415(5) . ? C34 C39 1.498(5) . ? C35 C40 1.496(5) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? Ir5 C41 2.141(3) . ? Ir5 C43 2.142(3) . ? Ir5 C42 2.145(3) . ? Ir5 C44 2.146(3) . ? Ir5 C45 2.147(3) . ? Ir5 Cl6 2.4057(7) . ? Ir5 Cl4 2.4192(7) . ? Ir5 Cl5 2.4285(8) . ? C41 C45 1.448(4) . ? C41 C42 1.450(4) . ? C41 C46 1.497(4) . ? C42 C43 1.441(4) . ? C42 C47 1.501(4) . ? C43 C44 1.454(4) . ? C43 C48 1.499(4) . ? C44 C45 1.437(4) . ? C44 C49 1.491(4) . ? C45 C50 1.494(4) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? S3 C51 1.734(4) . ? S3 C54 1.739(4) . ? C51 C52 1.357(5) . ? C51 C55 1.498(5) . ? C52 C53 1.422(5) . ? C52 H52A 0.9500 . ? C53 C54 1.362(5) . ? C53 H53A 0.9500 . ? C54 C56 1.486(5) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? S4 C57 1.729(4) . ? S4 C60 1.738(4) . ? C57 C58 1.355(5) . ? C57 C61 1.498(5) . ? C58 C59 1.416(5) . ? C58 H58A 0.9500 . ? C59 C60 1.356(5) . ? C59 H59A 0.9500 . ? C60 C62 1.497(5) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? 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 C4 Ir1 C3 38.41(11) . . ? C4 Ir1 C5 38.52(10) . . ? C3 Ir1 C5 64.14(11) . . ? C4 Ir1 C2 64.51(11) . . ? C3 Ir1 C2 38.82(11) . . ? C5 Ir1 C2 63.76(11) . . ? C4 Ir1 C1 63.95(10) . . ? C3 Ir1 C1 63.90(11) . . ? C5 Ir1 C1 37.83(11) . . ? C2 Ir1 C1 37.75(11) . . ? C4 Ir1 S1 158.10(8) . . ? C3 Ir1 S1 152.59(8) . . ? C5 Ir1 S1 120.23(8) . . ? C2 Ir1 S1 115.72(8) . . ? C1 Ir1 S1 102.09(7) . . ? C4 Ir1 S2 104.19(8) . . ? C3 Ir1 S2 107.57(8) . . ? C5 Ir1 S2 132.02(8) . . ? C2 Ir1 S2 139.55(8) . . ? C1 Ir1 S2 168.13(8) . . ? S1 Ir1 S2 89.03(2) . . ? C4 Ir1 Ir2 149.20(7) . . ? C3 Ir1 Ir2 122.71(8) . . ? C5 Ir1 Ir2 172.15(7) . . ? C2 Ir1 Ir2 118.46(8) . . ? C1 Ir1 Ir2 139.13(7) . . ? S1 Ir1 Ir2 51.931(17) . . ? S2 Ir1 Ir2 51.938(17) . . ? C4 Ir1 Ir3 124.71(8) . . ? C3 Ir1 Ir3 154.53(8) . . ? C5 Ir1 Ir3 116.12(7) . . ? C2 Ir1 Ir3 166.52(8) . . ? C1 Ir1 Ir3 133.59(8) . . ? S1 Ir1 Ir3 51.721(17) . . ? S2 Ir1 Ir3 51.649(17) . . ? Ir2 Ir1 Ir3 59.763(4) . . ? C12 Ir2 C13 39.18(10) . . ? C12 Ir2 C14 64.51(11) . . ? C13 Ir2 C14 38.40(11) . . ? C12 Ir2 C15 64.10(11) . . ? C13 Ir2 C15 64.45(11) . . ? C14 Ir2 C15 38.32(10) . . ? C12 Ir2 C11 38.12(11) . . ? C13 Ir2 C11 64.62(10) . . ? C14 Ir2 C11 64.05(10) . . ? C15 Ir2 C11 38.11(10) . . ? C12 Ir2 S1 142.40(8) . . ? C13 Ir2 S1 107.91(7) . . ? C14 Ir2 S1 101.57(7) . . ? C15 Ir2 S1 127.11(8) . . ? C11 Ir2 S1 164.72(8) . . ? C12 Ir2 S2 113.23(8) . . ? C13 Ir2 S2 147.98(8) . . ? C14 Ir2 S2 164.44(8) . . ? C15 Ir2 S2 126.18(7) . . ? C11 Ir2 S2 104.14(7) . . ? S1 Ir2 S2 88.96(2) . . ? C12 Ir2 Ir3 163.48(8) . . ? C13 Ir2 Ir3 157.29(7) . . ? C14 Ir2 Ir3 127.33(7) . . ? C15 Ir2 Ir3 116.54(7) . . ? C11 Ir2 Ir3 131.64(7) . . ? S1 Ir2 Ir3 51.961(18) . . ? S2 Ir2 Ir3 51.924(17) . . ? C12 Ir2 Ir1 118.71(8) . . ? C13 Ir2 Ir1 118.53(8) . . ? C14 Ir2 Ir1 143.40(7) . . ? C15 Ir2 Ir1 176.87(7) . . ? C11 Ir2 Ir1 143.23(8) . . ? S1 Ir2 Ir1 51.797(17) . . ? S2 Ir2 Ir1 51.990(18) . . ? Ir3 Ir2 Ir1 60.349(6) . . ? C22 Ir3 C23 38.70(11) . . ? C22 Ir3 C24 64.10(10) . . ? C23 Ir3 C24 38.15(10) . . ? C22 Ir3 C25 63.58(11) . . ? C23 Ir3 C25 63.72(10) . . ? C24 Ir3 C25 38.02(10) . . ? C22 Ir3 C21 38.03(11) . . ? C23 Ir3 C21 63.96(10) . . ? C24 Ir3 C21 63.58(10) . . ? C25 Ir3 C21 37.68(11) . . ? C22 Ir3 S2 113.27(8) . . ? C23 Ir3 S2 148.62(8) . . ? C24 Ir3 S2 162.24(8) . . ? C25 Ir3 S2 124.29(8) . . ? C21 Ir3 S2 102.95(7) . . ? C22 Ir3 S1 142.01(8) . . ? C23 Ir3 S1 108.76(8) . . ? C24 Ir3 S1 103.21(8) . . ? C25 Ir3 S1 129.07(8) . . ? C21 Ir3 S1 166.16(8) . . ? S2 Ir3 S1 89.04(2) . . ? C22 Ir3 Ir2 118.26(7) . . ? C23 Ir3 Ir2 119.98(7) . . ? C24 Ir3 Ir2 145.60(7) . . ? C25 Ir3 Ir2 176.12(7) . . ? C21 Ir3 Ir2 141.60(8) . . ? S2 Ir3 Ir2 52.024(17) . . ? S1 Ir3 Ir2 51.963(17) . . ? C22 Ir3 Ir1 163.83(8) . . ? C23 Ir3 Ir1 157.44(8) . . ? C24 Ir3 Ir1 127.64(8) . . ? C25 Ir3 Ir1 117.30(7) . . ? C21 Ir3 Ir1 132.17(7) . . ? S2 Ir3 Ir1 51.800(18) . . ? S1 Ir3 Ir1 51.588(17) . . ? Ir2 Ir3 Ir1 59.888(4) . . ? Ir1 S1 Ir3 76.69(2) . . ? Ir1 S1 Ir2 76.27(2) . . ? Ir3 S1 Ir2 76.08(2) . . ? Ir3 S2 Ir2 76.05(2) . . ? Ir3 S2 Ir1 76.55(2) . . ? Ir2 S2 Ir1 76.07(2) . . ? C2 C1 C5 108.3(2) . . ? C2 C1 C6 126.0(3) . . ? C5 C1 C6 125.6(3) . . ? C2 C1 Ir1 70.13(16) . . ? C5 C1 Ir1 70.01(16) . . ? C6 C1 Ir1 127.7(2) . . ? C1 C2 C3 107.8(2) . . ? C1 C2 C7 126.1(3) . . ? C3 C2 C7 125.7(3) . . ? C1 C2 Ir1 72.13(16) . . ? C3 C2 Ir1 70.15(15) . . ? C7 C2 Ir1 128.0(2) . . ? C4 C3 C2 107.7(2) . . ? C4 C3 C8 126.8(3) . . ? C2 C3 C8 125.2(3) . . ? C4 C3 Ir1 70.60(16) . . ? C2 C3 Ir1 71.03(16) . . ? C8 C3 Ir1 128.3(2) . . ? C3 C4 C5 107.8(2) . . ? C3 C4 C9 126.4(3) . . ? C5 C4 C9 125.7(3) . . ? C3 C4 Ir1 70.99(16) . . ? C5 C4 Ir1 71.31(15) . . ? C9 C4 Ir1 125.7(2) . . ? C1 C5 C4 108.4(3) . . ? C1 C5 C10 125.1(3) . . ? C4 C5 C10 126.3(3) . . ? C1 C5 Ir1 72.15(16) . . ? C4 C5 Ir1 70.18(15) . . ? C10 C5 Ir1 127.8(2) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C15 107.6(2) . . ? C12 C11 C16 126.6(3) . . ? C15 C11 C16 125.7(3) . . ? C12 C11 Ir2 69.26(15) . . ? C15 C11 Ir2 70.47(15) . . ? C16 C11 Ir2 128.7(2) . . ? C11 C12 C13 108.6(2) . . ? C11 C12 C17 125.7(3) . . ? C13 C12 C17 125.7(3) . . ? C11 C12 Ir2 72.61(15) . . ? C13 C12 Ir2 70.56(15) . . ? C17 C12 Ir2 125.5(2) . . ? C14 C13 C12 107.3(2) . . ? C14 C13 C18 125.6(3) . . ? C12 C13 C18 127.0(3) . . ? C14 C13 Ir2 71.74(15) . . ? C12 C13 Ir2 70.25(15) . . ? C18 C13 Ir2 125.8(2) . . ? C13 C14 C15 108.1(2) . . ? C13 C14 C19 124.9(3) . . ? C15 C14 C19 126.9(3) . . ? C13 C14 Ir2 69.86(15) . . ? C15 C14 Ir2 70.94(15) . . ? C19 C14 Ir2 126.57(19) . . ? C11 C15 C14 108.4(2) . . ? C11 C15 C20 125.1(3) . . ? C14 C15 C20 126.5(3) . . ? C11 C15 Ir2 71.42(16) . . ? C14 C15 Ir2 70.75(15) . . ? C20 C15 Ir2 126.11(19) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C25 C21 C22 107.9(2) . . ? C25 C21 C26 126.5(3) . . ? C22 C21 C26 125.5(3) . . ? C25 C21 Ir3 71.08(16) . . ? C22 C21 Ir3 69.75(15) . . ? C26 C21 Ir3 127.3(2) . . ? C21 C22 C23 108.1(2) . . ? C21 C22 C27 125.2(3) . . ? C23 C22 C27 126.2(3) . . ? C21 C22 Ir3 72.21(16) . . ? C23 C22 Ir3 70.87(16) . . ? C27 C22 Ir3 128.5(2) . . ? C24 C23 C22 107.5(2) . . ? C24 C23 C28 126.1(3) . . ? C22 C23 C28 126.3(3) . . ? C24 C23 Ir3 71.18(15) . . ? C22 C23 Ir3 70.44(15) . . ? C28 C23 Ir3 127.3(2) . . ? C23 C24 C25 108.2(2) . . ? C23 C24 C29 126.1(3) . . ? C25 C24 C29 125.5(3) . . ? C23 C24 Ir3 70.67(15) . . ? C25 C24 Ir3 71.66(15) . . ? C29 C24 Ir3 127.6(2) . . ? C21 C25 C24 108.3(2) . . ? C21 C25 C30 126.3(3) . . ? C24 C25 C30 125.0(3) . . ? C21 C25 Ir3 71.24(16) . . ? C24 C25 Ir3 70.31(15) . . ? C30 C25 Ir3 129.7(2) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C31 Ir4 C32 39.68(13) . . ? C31 Ir4 C35 39.86(12) . . ? C32 Ir4 C35 66.09(12) . . ? C31 Ir4 C34 65.71(12) . . ? C32 Ir4 C34 65.33(13) . . ? C35 Ir4 C34 38.48(13) . . ? C31 Ir4 C33 65.91(12) . . ? C32 Ir4 C33 38.71(13) . . ? C35 Ir4 C33 65.50(13) . . ? C34 Ir4 C33 39.17(14) . . ? C31 Ir4 Cl1 104.01(9) . . ? C32 Ir4 Cl1 91.43(9) . . ? C35 Ir4 Cl1 142.61(9) . . ? C34 Ir4 Cl1 154.24(10) . . ? C33 Ir4 Cl1 115.33(10) . . ? C31 Ir4 Cl3 104.06(9) . . ? C32 Ir4 Cl3 141.76(10) . . ? C35 Ir4 Cl3 93.30(9) . . ? C34 Ir4 Cl3 118.22(10) . . ? C33 Ir4 Cl3 157.01(10) . . ? Cl1 Ir4 Cl3 86.75(3) . . ? C31 Ir4 Cl2 161.41(8) . . ? C32 Ir4 Cl2 128.77(10) . . ? C35 Ir4 Cl2 128.14(9) . . ? C34 Ir4 Cl2 96.76(9) . . ? C33 Ir4 Cl2 96.79(9) . . ? Cl1 Ir4 Cl2 89.25(3) . . ? Cl3 Ir4 Cl2 89.43(3) . . ? C32 C31 C35 107.1(3) . . ? C32 C31 C36 126.0(3) . . ? C35 C31 C36 126.7(3) . . ? C32 C31 Ir4 70.69(17) . . ? C35 C31 Ir4 70.71(17) . . ? C36 C31 Ir4 127.0(2) . . ? C33 C32 C31 108.3(3) . . ? C33 C32 C37 125.9(3) . . ? C31 C32 C37 125.8(3) . . ? C33 C32 Ir4 71.02(18) . . ? C31 C32 Ir4 69.62(18) . . ? C37 C32 Ir4 125.3(2) . . ? C32 C33 C34 107.9(3) . . ? C32 C33 C38 127.9(4) . . ? C34 C33 C38 124.0(4) . . ? C32 C33 Ir4 70.26(18) . . ? C34 C33 Ir4 70.41(18) . . ? C38 C33 Ir4 127.8(2) . . ? C35 C34 C33 108.8(3) . . ? C35 C34 C39 125.8(4) . . ? C33 C34 C39 125.3(4) . . ? C35 C34 Ir4 70.49(18) . . ? C33 C34 Ir4 70.42(18) . . ? C39 C34 Ir4 127.6(2) . . ? C34 C35 C31 107.9(3) . . ? C34 C35 C40 126.7(3) . . ? C31 C35 C40 125.4(3) . . ? C34 C35 Ir4 71.02(18) . . ? C31 C35 Ir4 69.43(17) . . ? C40 C35 Ir4 124.9(2) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C41 Ir5 C43 66.72(11) . . ? C41 Ir5 C42 39.56(11) . . ? C43 Ir5 C42 39.28(11) . . ? C41 Ir5 C44 66.30(11) . . ? C43 Ir5 C44 39.66(11) . . ? C42 Ir5 C44 65.77(11) . . ? C41 Ir5 C45 39.47(11) . . ? C43 Ir5 C45 66.19(11) . . ? C42 Ir5 C45 65.69(11) . . ? C44 Ir5 C45 39.10(11) . . ? C41 Ir5 Cl6 103.09(8) . . ? C43 Ir5 Cl6 157.41(8) . . ? C42 Ir5 Cl6 140.59(8) . . ? C44 Ir5 Cl6 118.19(8) . . ? C45 Ir5 Cl6 92.91(8) . . ? C41 Ir5 Cl4 107.33(8) . . ? C43 Ir5 Cl4 115.84(8) . . ? C42 Ir5 Cl4 93.92(8) . . ? C44 Ir5 Cl4 155.49(8) . . ? C45 Ir5 Cl4 145.54(8) . . ? Cl6 Ir5 Cl4 86.13(3) . . ? C41 Ir5 Cl5 159.70(8) . . ? C43 Ir5 Cl5 95.78(8) . . ? C42 Ir5 Cl5 130.01(8) . . ? C44 Ir5 Cl5 93.76(8) . . ? C45 Ir5 Cl5 125.24(8) . . ? Cl6 Ir5 Cl5 89.40(3) . . ? Cl4 Ir5 Cl5 89.21(3) . . ? C45 C41 C42 106.9(2) . . ? C45 C41 C46 125.6(3) . . ? C42 C41 C46 127.4(3) . . ? C45 C41 Ir5 70.52(16) . . ? C42 C41 Ir5 70.39(16) . . ? C46 C41 Ir5 127.9(2) . . ? C43 C42 C41 109.1(3) . . ? C43 C42 C47 126.0(3) . . ? C41 C42 C47 124.9(3) . . ? C43 C42 Ir5 70.23(16) . . ? C41 C42 Ir5 70.05(16) . . ? C47 C42 Ir5 126.1(2) . . ? C42 C43 C44 107.2(3) . . ? C42 C43 C48 127.1(3) . . ? C44 C43 C48 125.7(3) . . ? C42 C43 Ir5 70.48(16) . . ? C44 C43 Ir5 70.31(16) . . ? C48 C43 Ir5 126.2(2) . . ? C45 C44 C43 108.2(2) . . ? C45 C44 C49 126.6(3) . . ? C43 C44 C49 125.2(3) . . ? C45 C44 Ir5 70.51(16) . . ? C43 C44 Ir5 70.03(16) . . ? C49 C44 Ir5 125.9(2) . . ? C44 C45 C41 108.7(3) . . ? C44 C45 C50 126.1(3) . . ? C41 C45 C50 125.2(3) . . ? C44 C45 Ir5 70.38(16) . . ? C41 C45 Ir5 70.01(16) . . ? C50 C45 Ir5 125.4(2) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C51 S3 C54 92.87(17) . . ? C52 C51 C55 128.5(3) . . ? C52 C51 S3 109.9(3) . . ? C55 C51 S3 121.5(3) . . ? C51 C52 C53 113.9(3) . . ? C51 C52 H52A 123.1 . . ? C53 C52 H52A 123.1 . . ? C54 C53 C52 113.6(3) . . ? C54 C53 H53A 123.2 . . ? C52 C53 H53A 123.2 . . ? C53 C54 C56 128.0(3) . . ? C53 C54 S3 109.7(3) . . ? C56 C54 S3 122.3(3) . . ? C51 C55 H55A 109.5 . . ? C51 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C51 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C57 S4 C60 92.57(17) . . ? C58 C57 C61 128.6(3) . . ? C58 C57 S4 110.0(3) . . ? C61 C57 S4 121.4(3) . . ? C57 C58 C59 114.0(3) . . ? C57 C58 H58A 123.0 . . ? C59 C58 H58A 123.0 . . ? C60 C59 C58 113.4(3) . . ? C60 C59 H59A 123.3 . . ? C58 C59 H59A 123.3 . . ? C59 C60 C62 129.4(4) . . ? C59 C60 S4 110.0(3) . . ? C62 C60 S4 120.6(3) . . ? C57 C61 H61A 109.5 . . ? C57 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C57 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C60 C62 H62A 109.5 . . ? C60 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C60 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? 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 C4 Ir1 Ir2 C12 53.06(17) . . . . ? C3 Ir1 Ir2 C12 10.92(13) . . . . ? C5 Ir1 Ir2 C12 -138.7(6) . . . . ? C2 Ir1 Ir2 C12 -34.25(12) . . . . ? C1 Ir1 Ir2 C12 -75.82(14) . . . . ? S1 Ir1 Ir2 C12 -135.93(9) . . . . ? S2 Ir1 Ir2 C12 98.21(9) . . . . ? Ir3 Ir1 Ir2 C12 161.09(9) . . . . ? C4 Ir1 Ir2 C13 97.98(17) . . . . ? C3 Ir1 Ir2 C13 55.83(13) . . . . ? C5 Ir1 Ir2 C13 -93.8(6) . . . . ? C2 Ir1 Ir2 C13 10.67(12) . . . . ? C1 Ir1 Ir2 C13 -30.90(14) . . . . ? S1 Ir1 Ir2 C13 -91.01(9) . . . . ? S2 Ir1 Ir2 C13 143.12(9) . . . . ? Ir3 Ir1 Ir2 C13 -153.99(8) . . . . ? C4 Ir1 Ir2 C14 138.2(2) . . . . ? C3 Ir1 Ir2 C14 96.01(16) . . . . ? C5 Ir1 Ir2 C14 -53.6(6) . . . . ? C2 Ir1 Ir2 C14 50.85(15) . . . . ? C1 Ir1 Ir2 C14 9.28(17) . . . . ? S1 Ir1 Ir2 C14 -50.83(13) . . . . ? S2 Ir1 Ir2 C14 -176.70(13) . . . . ? Ir3 Ir1 Ir2 C14 -113.81(13) . . . . ? C4 Ir1 Ir2 C15 -100.3(14) . . . . ? C3 Ir1 Ir2 C15 -142.4(14) . . . . ? C5 Ir1 Ir2 C15 68.0(15) . . . . ? C2 Ir1 Ir2 C15 172.4(14) . . . . ? C1 Ir1 Ir2 C15 130.8(14) . . . . ? S1 Ir1 Ir2 C15 70.7(14) . . . . ? S2 Ir1 Ir2 C15 -55.1(14) . . . . ? Ir3 Ir1 Ir2 C15 7.7(14) . . . . ? C4 Ir1 Ir2 C11 13.0(2) . . . . ? C3 Ir1 Ir2 C11 -29.14(15) . . . . ? C5 Ir1 Ir2 C11 -179(8) . . . . ? C2 Ir1 Ir2 C11 -74.31(15) . . . . ? C1 Ir1 Ir2 C11 -115.88(17) . . . . ? S1 Ir1 Ir2 C11 -175.99(13) . . . . ? S2 Ir1 Ir2 C11 58.15(13) . . . . ? Ir3 Ir1 Ir2 C11 121.03(12) . . . . ? C4 Ir1 Ir2 S1 -171.01(15) . . . . ? C3 Ir1 Ir2 S1 146.84(10) . . . . ? C5 Ir1 Ir2 S1 -2.8(6) . . . . ? C2 Ir1 Ir2 S1 101.68(9) . . . . ? C1 Ir1 Ir2 S1 60.11(12) . . . . ? S2 Ir1 Ir2 S1 -125.87(3) . . . . ? Ir3 Ir1 Ir2 S1 -62.98(2) . . . . ? C4 Ir1 Ir2 S2 -45.15(15) . . . . ? C3 Ir1 Ir2 S2 -87.29(10) . . . . ? C5 Ir1 Ir2 S2 123.1(6) . . . . ? C2 Ir1 Ir2 S2 -132.45(9) . . . . ? C1 Ir1 Ir2 S2 -174.02(12) . . . . ? S1 Ir1 Ir2 S2 125.87(3) . . . . ? Ir3 Ir1 Ir2 S2 62.89(2) . . . . ? C4 Ir1 Ir2 Ir3 -108.03(15) . . . . ? C3 Ir1 Ir2 Ir3 -150.18(9) . . . . ? C5 Ir1 Ir2 Ir3 60.2(6) . . . . ? C2 Ir1 Ir2 Ir3 164.66(9) . . . . ? C1 Ir1 Ir2 Ir3 123.09(12) . . . . ? S1 Ir1 Ir2 Ir3 62.98(2) . . . . ? S2 Ir1 Ir2 Ir3 -62.89(2) . . . . ? C12 Ir2 Ir3 C22 70.2(3) . . . . ? C13 Ir2 Ir3 C22 -104.8(2) . . . . ? C14 Ir2 Ir3 C22 -61.72(13) . . . . ? C15 Ir2 Ir3 C22 -17.94(12) . . . . ? C11 Ir2 Ir3 C22 24.93(13) . . . . ? S1 Ir2 Ir3 C22 -135.69(9) . . . . ? S2 Ir2 Ir3 C22 98.60(9) . . . . ? Ir1 Ir2 Ir3 C22 161.58(9) . . . . ? C12 Ir2 Ir3 C23 114.7(3) . . . . ? C13 Ir2 Ir3 C23 -60.2(2) . . . . ? C14 Ir2 Ir3 C23 -17.19(13) . . . . ? C15 Ir2 Ir3 C23 26.59(12) . . . . ? C11 Ir2 Ir3 C23 69.47(13) . . . . ? S1 Ir2 Ir3 C23 -91.15(9) . . . . ? S2 Ir2 Ir3 C23 143.13(9) . . . . ? Ir1 Ir2 Ir3 C23 -153.88(9) . . . . ? C12 Ir2 Ir3 C24 154.9(3) . . . . ? C13 Ir2 Ir3 C24 -20.1(2) . . . . ? C14 Ir2 Ir3 C24 22.96(16) . . . . ? C15 Ir2 Ir3 C24 66.74(16) . . . . ? C11 Ir2 Ir3 C24 109.61(17) . . . . ? S1 Ir2 Ir3 C24 -51.01(14) . . . . ? S2 Ir2 Ir3 C24 -176.72(14) . . . . ? Ir1 Ir2 Ir3 C24 -113.74(13) . . . . ? C12 Ir2 Ir3 C25 -47.2(12) . . . . ? C13 Ir2 Ir3 C25 137.9(12) . . . . ? C14 Ir2 Ir3 C25 -179(100) . . . . ? C15 Ir2 Ir3 C25 -135.3(11) . . . . ? C11 Ir2 Ir3 C25 -92.4(11) . . . . ? S1 Ir2 Ir3 C25 106.9(11) . . . . ? S2 Ir2 Ir3 C25 -18.8(11) . . . . ? Ir1 Ir2 Ir3 C25 44.2(11) . . . . ? C12 Ir2 Ir3 C21 29.8(3) . . . . ? C13 Ir2 Ir3 C21 -145.2(2) . . . . ? C14 Ir2 Ir3 C21 -102.13(15) . . . . ? C15 Ir2 Ir3 C21 -58.36(14) . . . . ? C11 Ir2 Ir3 C21 -15.48(15) . . . . ? S1 Ir2 Ir3 C21 -176.10(12) . . . . ? S2 Ir2 Ir3 C21 58.18(12) . . . . ? Ir1 Ir2 Ir3 C21 121.17(12) . . . . ? C12 Ir2 Ir3 S2 -28.4(3) . . . . ? C13 Ir2 Ir3 S2 156.6(2) . . . . ? C14 Ir2 Ir3 S2 -160.32(9) . . . . ? C15 Ir2 Ir3 S2 -116.54(8) . . . . ? C11 Ir2 Ir3 S2 -73.66(10) . . . . ? S1 Ir2 Ir3 S2 125.72(3) . . . . ? Ir1 Ir2 Ir3 S2 62.99(2) . . . . ? C12 Ir2 Ir3 S1 -154.1(3) . . . . ? C13 Ir2 Ir3 S1 30.9(2) . . . . ? C14 Ir2 Ir3 S1 73.96(9) . . . . ? C15 Ir2 Ir3 S1 117.74(8) . . . . ? C11 Ir2 Ir3 S1 160.62(10) . . . . ? S2 Ir2 Ir3 S1 -125.72(3) . . . . ? Ir1 Ir2 Ir3 S1 -62.73(2) . . . . ? C12 Ir2 Ir3 Ir1 -91.4(3) . . . . ? C13 Ir2 Ir3 Ir1 93.6(2) . . . . ? C14 Ir2 Ir3 Ir1 136.69(9) . . . . ? C15 Ir2 Ir3 Ir1 -179.53(8) . . . . ? C11 Ir2 Ir3 Ir1 -136.65(10) . . . . ? S1 Ir2 Ir3 Ir1 62.73(2) . . . . ? S2 Ir2 Ir3 Ir1 -62.99(2) . . . . ? C4 Ir1 Ir3 C22 55.7(3) . . . . ? C3 Ir1 Ir3 C22 15.3(3) . . . . ? C5 Ir1 Ir3 C22 99.6(3) . . . . ? C2 Ir1 Ir3 C22 -174.2(4) . . . . ? C1 Ir1 Ir3 C22 141.2(3) . . . . ? S1 Ir1 Ir3 C22 -151.3(3) . . . . ? S2 Ir1 Ir3 C22 -24.7(3) . . . . ? Ir2 Ir1 Ir3 C22 -88.0(3) . . . . ? C4 Ir1 Ir3 C23 -120.0(2) . . . . ? C3 Ir1 Ir3 C23 -160.4(3) . . . . ? C5 Ir1 Ir3 C23 -76.1(2) . . . . ? C2 Ir1 Ir3 C23 10.1(4) . . . . ? C1 Ir1 Ir3 C23 -34.5(2) . . . . ? S1 Ir1 Ir3 C23 32.98(19) . . . . ? S2 Ir1 Ir3 C23 159.63(19) . . . . ? Ir2 Ir1 Ir3 C23 96.29(19) . . . . ? C4 Ir1 Ir3 C24 -77.10(13) . . . . ? C3 Ir1 Ir3 C24 -117.4(2) . . . . ? C5 Ir1 Ir3 C24 -33.19(12) . . . . ? C2 Ir1 Ir3 C24 53.0(3) . . . . ? C1 Ir1 Ir3 C24 8.42(14) . . . . ? S1 Ir1 Ir3 C24 75.92(10) . . . . ? S2 Ir1 Ir3 C24 -157.44(10) . . . . ? Ir2 Ir1 Ir3 C24 139.23(9) . . . . ? C4 Ir1 Ir3 C25 -33.28(12) . . . . ? C3 Ir1 Ir3 C25 -73.6(2) . . . . ? C5 Ir1 Ir3 C25 10.63(12) . . . . ? C2 Ir1 Ir3 C25 96.8(3) . . . . ? C1 Ir1 Ir3 C25 52.24(13) . . . . ? S1 Ir1 Ir3 C25 119.74(9) . . . . ? S2 Ir1 Ir3 C25 -113.62(9) . . . . ? Ir2 Ir1 Ir3 C25 -176.96(9) . . . . ? C4 Ir1 Ir3 C21 9.48(14) . . . . ? C3 Ir1 Ir3 C21 -30.8(2) . . . . ? C5 Ir1 Ir3 C21 53.39(13) . . . . ? C2 Ir1 Ir3 C21 139.6(3) . . . . ? C1 Ir1 Ir3 C21 95.00(15) . . . . ? S1 Ir1 Ir3 C21 162.50(10) . . . . ? S2 Ir1 Ir3 C21 -70.86(10) . . . . ? Ir2 Ir1 Ir3 C21 -134.19(10) . . . . ? C4 Ir1 Ir3 S2 80.34(9) . . . . ? C3 Ir1 Ir3 S2 40.01(18) . . . . ? C5 Ir1 Ir3 S2 124.25(9) . . . . ? C2 Ir1 Ir3 S2 -149.6(3) . . . . ? C1 Ir1 Ir3 S2 165.86(11) . . . . ? S1 Ir1 Ir3 S2 -126.64(3) . . . . ? Ir2 Ir1 Ir3 S2 -63.34(2) . . . . ? C4 Ir1 Ir3 S1 -153.02(9) . . . . ? C3 Ir1 Ir3 S1 166.65(18) . . . . ? C5 Ir1 Ir3 S1 -109.11(9) . . . . ? C2 Ir1 Ir3 S1 -22.9(3) . . . . ? C1 Ir1 Ir3 S1 -67.50(11) . . . . ? S2 Ir1 Ir3 S1 126.64(3) . . . . ? Ir2 Ir1 Ir3 S1 63.31(2) . . . . ? C4 Ir1 Ir3 Ir2 143.67(9) . . . . ? C3 Ir1 Ir3 Ir2 103.34(18) . . . . ? C5 Ir1 Ir3 Ir2 -172.42(8) . . . . ? C2 Ir1 Ir3 Ir2 -86.2(3) . . . . ? C1 Ir1 Ir3 Ir2 -130.81(10) . . . . ? S1 Ir1 Ir3 Ir2 -63.31(2) . . . . ? S2 Ir1 Ir3 Ir2 63.34(2) . . . . ? C4 Ir1 S1 Ir3 89.0(2) . . . . ? C3 Ir1 S1 Ir3 -167.54(17) . . . . ? C5 Ir1 S1 Ir3 100.91(9) . . . . ? C2 Ir1 S1 Ir3 174.22(9) . . . . ? C1 Ir1 S1 Ir3 136.81(8) . . . . ? S2 Ir1 S1 Ir3 -39.00(2) . . . . ? Ir2 Ir1 S1 Ir3 -78.653(18) . . . . ? C4 Ir1 S1 Ir2 167.6(2) . . . . ? C3 Ir1 S1 Ir2 -88.89(17) . . . . ? C5 Ir1 S1 Ir2 179.56(9) . . . . ? C2 Ir1 S1 Ir2 -107.13(9) . . . . ? C1 Ir1 S1 Ir2 -144.53(8) . . . . ? S2 Ir1 S1 Ir2 39.65(2) . . . . ? Ir3 Ir1 S1 Ir2 78.653(18) . . . . ? C22 Ir3 S1 Ir1 167.46(12) . . . . ? C23 Ir3 S1 Ir1 -167.26(8) . . . . ? C24 Ir3 S1 Ir1 -127.91(8) . . . . ? C25 Ir3 S1 Ir1 -96.32(9) . . . . ? C21 Ir3 S1 Ir1 -111.3(3) . . . . ? S2 Ir3 S1 Ir1 39.10(2) . . . . ? Ir2 Ir3 S1 Ir1 78.896(17) . . . . ? C22 Ir3 S1 Ir2 88.57(12) . . . . ? C23 Ir3 S1 Ir2 113.85(8) . . . . ? C24 Ir3 S1 Ir2 153.19(8) . . . . ? C25 Ir3 S1 Ir2 -175.22(9) . . . . ? C21 Ir3 S1 Ir2 169.8(3) . . . . ? S2 Ir3 S1 Ir2 -39.80(2) . . . . ? Ir1 Ir3 S1 Ir2 -78.896(17) . . . . ? C12 Ir2 S1 Ir1 88.85(13) . . . . ? C13 Ir2 S1 Ir1 112.61(8) . . . . ? C14 Ir2 S1 Ir1 151.85(8) . . . . ? C15 Ir2 S1 Ir1 -176.29(9) . . . . ? C11 Ir2 S1 Ir1 170.8(3) . . . . ? S2 Ir2 S1 Ir1 -39.69(2) . . . . ? Ir3 Ir2 S1 Ir1 -79.421(17) . . . . ? C12 Ir2 S1 Ir3 168.28(13) . . . . ? C13 Ir2 S1 Ir3 -167.97(8) . . . . ? C14 Ir2 S1 Ir3 -128.73(8) . . . . ? C15 Ir2 S1 Ir3 -96.87(9) . . . . ? C11 Ir2 S1 Ir3 -109.7(3) . . . . ? S2 Ir2 S1 Ir3 39.73(2) . . . . ? Ir1 Ir2 S1 Ir3 79.421(17) . . . . ? C22 Ir3 S2 Ir2 -108.55(9) . . . . ? C23 Ir3 S2 Ir2 -86.42(14) . . . . ? C24 Ir3 S2 Ir2 173.9(3) . . . . ? C25 Ir3 S2 Ir2 178.49(9) . . . . ? C21 Ir3 S2 Ir2 -147.21(8) . . . . ? S1 Ir3 S2 Ir2 39.76(2) . . . . ? Ir1 Ir3 S2 Ir2 78.720(18) . . . . ? C22 Ir3 S2 Ir1 172.73(8) . . . . ? C23 Ir3 S2 Ir1 -165.14(14) . . . . ? C24 Ir3 S2 Ir1 95.2(3) . . . . ? C25 Ir3 S2 Ir1 99.77(9) . . . . ? C21 Ir3 S2 Ir1 134.07(8) . . . . ? S1 Ir3 S2 Ir1 -38.96(2) . . . . ? Ir2 Ir3 S2 Ir1 -78.720(18) . . . . ? C12 Ir2 S2 Ir3 171.53(9) . . . . ? C13 Ir2 S2 Ir3 -163.22(14) . . . . ? C14 Ir2 S2 Ir3 93.3(3) . . . . ? C15 Ir2 S2 Ir3 97.49(9) . . . . ? C11 Ir2 S2 Ir3 132.31(8) . . . . ? S1 Ir2 S2 Ir3 -39.76(2) . . . . ? Ir1 Ir2 S2 Ir3 -79.320(17) . . . . ? C12 Ir2 S2 Ir1 -109.15(9) . . . . ? C13 Ir2 S2 Ir1 -83.90(14) . . . . ? C14 Ir2 S2 Ir1 172.6(3) . . . . ? C15 Ir2 S2 Ir1 176.81(9) . . . . ? C11 Ir2 S2 Ir1 -148.37(8) . . . . ? S1 Ir2 S2 Ir1 39.56(2) . . . . ? Ir3 Ir2 S2 Ir1 79.320(17) . . . . ? C4 Ir1 S2 Ir3 -123.30(8) . . . . ? C3 Ir1 S2 Ir3 -163.14(8) . . . . ? C5 Ir1 S2 Ir3 -92.45(10) . . . . ? C2 Ir1 S2 Ir3 169.51(12) . . . . ? C1 Ir1 S2 Ir3 -120.7(4) . . . . ? S1 Ir1 S2 Ir3 39.05(2) . . . . ? Ir2 Ir1 S2 Ir3 78.694(18) . . . . ? C4 Ir1 S2 Ir2 158.01(8) . . . . ? C3 Ir1 S2 Ir2 118.16(8) . . . . ? C5 Ir1 S2 Ir2 -171.14(10) . . . . ? C2 Ir1 S2 Ir2 90.82(12) . . . . ? C1 Ir1 S2 Ir2 160.7(4) . . . . ? S1 Ir1 S2 Ir2 -39.65(2) . . . . ? Ir3 Ir1 S2 Ir2 -78.694(18) . . . . ? C4 Ir1 C1 C2 -81.31(18) . . . . ? C3 Ir1 C1 C2 -38.34(17) . . . . ? C5 Ir1 C1 C2 -119.1(2) . . . . ? S1 Ir1 C1 C2 116.62(15) . . . . ? S2 Ir1 C1 C2 -84.2(4) . . . . ? Ir2 Ir1 C1 C2 72.35(19) . . . . ? Ir3 Ir1 C1 C2 164.50(13) . . . . ? C4 Ir1 C1 C5 37.77(16) . . . . ? C3 Ir1 C1 C5 80.73(18) . . . . ? C2 Ir1 C1 C5 119.1(2) . . . . ? S1 Ir1 C1 C5 -124.30(15) . . . . ? S2 Ir1 C1 C5 34.9(5) . . . . ? Ir2 Ir1 C1 C5 -168.57(12) . . . . ? Ir3 Ir1 C1 C5 -76.42(18) . . . . ? C4 Ir1 C1 C6 157.9(3) . . . . ? C3 Ir1 C1 C6 -159.1(3) . . . . ? C5 Ir1 C1 C6 120.2(3) . . . . ? C2 Ir1 C1 C6 -120.7(3) . . . . ? S1 Ir1 C1 C6 -4.1(3) . . . . ? S2 Ir1 C1 C6 155.1(3) . . . . ? Ir2 Ir1 C1 C6 -48.4(3) . . . . ? Ir3 Ir1 C1 C6 43.8(3) . . . . ? C5 C1 C2 C3 1.5(3) . . . . ? C6 C1 C2 C3 -175.8(3) . . . . ? Ir1 C1 C2 C3 61.40(19) . . . . ? C5 C1 C2 C7 175.7(3) . . . . ? C6 C1 C2 C7 -1.6(5) . . . . ? Ir1 C1 C2 C7 -124.4(3) . . . . ? C5 C1 C2 Ir1 -59.9(2) . . . . ? C6 C1 C2 Ir1 122.8(3) . . . . ? C4 Ir1 C2 C1 79.70(18) . . . . ? C3 Ir1 C2 C1 117.3(2) . . . . ? C5 Ir1 C2 C1 36.70(16) . . . . ? S1 Ir1 C2 C1 -75.98(17) . . . . ? S2 Ir1 C2 C1 161.61(13) . . . . ? Ir2 Ir1 C2 C1 -134.82(14) . . . . ? Ir3 Ir1 C2 C1 -56.1(4) . . . . ? C4 Ir1 C2 C3 -37.61(16) . . . . ? C5 Ir1 C2 C3 -80.60(18) . . . . ? C1 Ir1 C2 C3 -117.3(2) . . . . ? S1 Ir1 C2 C3 166.71(14) . . . . ? S2 Ir1 C2 C3 44.3(2) . . . . ? Ir2 Ir1 C2 C3 107.87(15) . . . . ? Ir3 Ir1 C2 C3 -173.4(3) . . . . ? C4 Ir1 C2 C7 -158.0(3) . . . . ? C3 Ir1 C2 C7 -120.4(3) . . . . ? C5 Ir1 C2 C7 159.0(3) . . . . ? C1 Ir1 C2 C7 122.3(4) . . . . ? S1 Ir1 C2 C7 46.3(3) . . . . ? S2 Ir1 C2 C7 -76.1(3) . . . . ? Ir2 Ir1 C2 C7 -12.5(3) . . . . ? Ir3 Ir1 C2 C7 66.2(5) . . . . ? C1 C2 C3 C4 -1.3(3) . . . . ? C7 C2 C3 C4 -175.5(3) . . . . ? Ir1 C2 C3 C4 61.41(19) . . . . ? C1 C2 C3 C8 173.3(3) . . . . ? C7 C2 C3 C8 -0.9(5) . . . . ? Ir1 C2 C3 C8 -124.0(3) . . . . ? C1 C2 C3 Ir1 -62.68(19) . . . . ? C7 C2 C3 Ir1 123.1(3) . . . . ? C5 Ir1 C3 C4 -37.98(16) . . . . ? C2 Ir1 C3 C4 -117.5(2) . . . . ? C1 Ir1 C3 C4 -80.26(18) . . . . ? S1 Ir1 C3 C4 -144.28(15) . . . . ? S2 Ir1 C3 C4 90.84(16) . . . . ? Ir2 Ir1 C3 C4 146.42(13) . . . . ? Ir3 Ir1 C3 C4 58.9(3) . . . . ? C4 Ir1 C3 C2 117.5(2) . . . . ? C5 Ir1 C3 C2 79.56(18) . . . . ? C1 Ir1 C3 C2 37.28(16) . . . . ? S1 Ir1 C3 C2 -26.7(3) . . . . ? S2 Ir1 C3 C2 -151.62(15) . . . . ? Ir2 Ir1 C3 C2 -96.04(16) . . . . ? Ir3 Ir1 C3 C2 176.45(14) . . . . ? C4 Ir1 C3 C8 -122.1(3) . . . . ? C5 Ir1 C3 C8 -160.1(3) . . . . ? C2 Ir1 C3 C8 120.4(3) . . . . ? C1 Ir1 C3 C8 157.7(3) . . . . ? S1 Ir1 C3 C8 93.6(3) . . . . ? S2 Ir1 C3 C8 -31.2(3) . . . . ? Ir2 Ir1 C3 C8 24.3(3) . . . . ? Ir3 Ir1 C3 C8 -63.2(4) . . . . ? C2 C3 C4 C5 0.5(3) . . . . ? C8 C3 C4 C5 -174.0(3) . . . . ? Ir1 C3 C4 C5 62.20(19) . . . . ? C2 C3 C4 C9 177.5(3) . . . . ? C8 C3 C4 C9 3.0(5) . . . . ? Ir1 C3 C4 C9 -120.8(3) . . . . ? C2 C3 C4 Ir1 -61.68(19) . . . . ? C8 C3 C4 Ir1 123.8(3) . . . . ? C5 Ir1 C4 C3 117.2(2) . . . . ? C2 Ir1 C4 C3 38.01(17) . . . . ? C1 Ir1 C4 C3 80.11(18) . . . . ? S1 Ir1 C4 C3 133.9(2) . . . . ? S2 Ir1 C4 C3 -100.50(16) . . . . ? Ir2 Ir1 C4 C3 -65.3(2) . . . . ? Ir3 Ir1 C4 C3 -153.38(14) . . . . ? C3 Ir1 C4 C5 -117.2(2) . . . . ? C2 Ir1 C4 C5 -79.20(18) . . . . ? C1 Ir1 C4 C5 -37.11(17) . . . . ? S1 Ir1 C4 C5 16.7(3) . . . . ? S2 Ir1 C4 C5 142.29(15) . . . . ? Ir2 Ir1 C4 C5 177.44(13) . . . . ? Ir3 Ir1 C4 C5 89.40(16) . . . . ? C3 Ir1 C4 C9 121.7(3) . . . . ? C5 Ir1 C4 C9 -121.1(3) . . . . ? C2 Ir1 C4 C9 159.7(3) . . . . ? C1 Ir1 C4 C9 -158.2(3) . . . . ? S1 Ir1 C4 C9 -104.4(3) . . . . ? S2 Ir1 C4 C9 21.2(3) . . . . ? Ir2 Ir1 C4 C9 56.4(3) . . . . ? Ir3 Ir1 C4 C9 -31.7(3) . . . . ? C2 C1 C5 C4 -1.2(3) . . . . ? C6 C1 C5 C4 176.1(3) . . . . ? Ir1 C1 C5 C4 -61.16(19) . . . . ? C2 C1 C5 C10 -176.0(3) . . . . ? C6 C1 C5 C10 1.4(5) . . . . ? Ir1 C1 C5 C10 124.1(3) . . . . ? C2 C1 C5 Ir1 59.9(2) . . . . ? C6 C1 C5 Ir1 -122.7(3) . . . . ? C3 C4 C5 C1 0.4(3) . . . . ? C9 C4 C5 C1 -176.6(3) . . . . ? Ir1 C4 C5 C1 62.42(19) . . . . ? C3 C4 C5 C10 175.1(3) . . . . ? C9 C4 C5 C10 -1.9(5) . . . . ? Ir1 C4 C5 C10 -122.9(3) . . . . ? C3 C4 C5 Ir1 -62.00(19) . . . . ? C9 C4 C5 Ir1 121.0(3) . . . . ? C4 Ir1 C5 C1 -117.9(2) . . . . ? C3 Ir1 C5 C1 -80.04(18) . . . . ? C2 Ir1 C5 C1 -36.62(16) . . . . ? S1 Ir1 C5 C1 69.21(17) . . . . ? S2 Ir1 C5 C1 -170.88(13) . . . . ? Ir2 Ir1 C5 C1 71.7(6) . . . . ? Ir3 Ir1 C5 C1 128.36(15) . . . . ? C3 Ir1 C5 C4 37.87(17) . . . . ? C2 Ir1 C5 C4 81.30(18) . . . . ? C1 Ir1 C5 C4 117.9(2) . . . . ? S1 Ir1 C5 C4 -172.88(14) . . . . ? S2 Ir1 C5 C4 -52.97(19) . . . . ? Ir2 Ir1 C5 C4 -170.3(5) . . . . ? Ir3 Ir1 C5 C4 -113.73(15) . . . . ? C4 Ir1 C5 C10 121.1(3) . . . . ? C3 Ir1 C5 C10 159.0(3) . . . . ? C2 Ir1 C5 C10 -157.6(3) . . . . ? C1 Ir1 C5 C10 -121.0(3) . . . . ? S1 Ir1 C5 C10 -51.8(3) . . . . ? S2 Ir1 C5 C10 68.1(3) . . . . ? Ir2 Ir1 C5 C10 -49.2(7) . . . . ? Ir3 Ir1 C5 C10 7.4(3) . . . . ? C13 Ir2 C11 C12 -38.28(16) . . . . ? C14 Ir2 C11 C12 -81.07(18) . . . . ? C15 Ir2 C11 C12 -118.6(2) . . . . ? S1 Ir2 C11 C12 -101.8(3) . . . . ? S2 Ir2 C11 C12 109.74(15) . . . . ? Ir3 Ir2 C11 C12 160.92(13) . . . . ? Ir1 Ir2 C11 C12 66.1(2) . . . . ? C12 Ir2 C11 C15 118.6(2) . . . . ? C13 Ir2 C11 C15 80.29(17) . . . . ? C14 Ir2 C11 C15 37.49(16) . . . . ? S1 Ir2 C11 C15 16.7(4) . . . . ? S2 Ir2 C11 C15 -131.69(15) . . . . ? Ir3 Ir2 C11 C15 -80.52(17) . . . . ? Ir1 Ir2 C11 C15 -175.33(12) . . . . ? C12 Ir2 C11 C16 -120.9(3) . . . . ? C13 Ir2 C11 C16 -159.1(3) . . . . ? C14 Ir2 C11 C16 158.1(3) . . . . ? C15 Ir2 C11 C16 120.6(3) . . . . ? S1 Ir2 C11 C16 137.3(3) . . . . ? S2 Ir2 C11 C16 -11.1(3) . . . . ? Ir3 Ir2 C11 C16 40.1(3) . . . . ? Ir1 Ir2 C11 C16 -54.7(3) . . . . ? C15 C11 C12 C13 1.5(3) . . . . ? C16 C11 C12 C13 -174.8(3) . . . . ? Ir2 C11 C12 C13 61.77(19) . . . . ? C15 C11 C12 C17 178.1(3) . . . . ? C16 C11 C12 C17 1.9(5) . . . . ? Ir2 C11 C12 C17 -121.6(3) . . . . ? C15 C11 C12 Ir2 -60.30(19) . . . . ? C16 C11 C12 Ir2 123.5(3) . . . . ? C13 Ir2 C12 C11 117.7(2) . . . . ? C14 Ir2 C12 C11 79.77(17) . . . . ? C15 Ir2 C12 C11 37.05(16) . . . . ? S1 Ir2 C12 C11 155.00(13) . . . . ? S2 Ir2 C12 C11 -83.32(16) . . . . ? Ir3 Ir2 C12 C11 -59.3(3) . . . . ? Ir1 Ir2 C12 C11 -141.39(14) . . . . ? C14 Ir2 C12 C13 -37.89(16) . . . . ? C15 Ir2 C12 C13 -80.61(18) . . . . ? C11 Ir2 C12 C13 -117.7(2) . . . . ? S1 Ir2 C12 C13 37.3(2) . . . . ? S2 Ir2 C12 C13 159.02(14) . . . . ? Ir3 Ir2 C12 C13 -176.9(2) . . . . ? Ir1 Ir2 C12 C13 100.96(16) . . . . ? C13 Ir2 C12 C17 -120.5(3) . . . . ? C14 Ir2 C12 C17 -158.4(3) . . . . ? C15 Ir2 C12 C17 158.9(3) . . . . ? C11 Ir2 C12 C17 121.8(3) . . . . ? S1 Ir2 C12 C17 -83.2(3) . . . . ? S2 Ir2 C12 C17 38.5(3) . . . . ? Ir3 Ir2 C12 C17 62.6(4) . . . . ? Ir1 Ir2 C12 C17 -19.6(3) . . . . ? C11 C12 C13 C14 -0.5(3) . . . . ? C17 C12 C13 C14 -177.1(3) . . . . ? Ir2 C12 C13 C14 62.58(18) . . . . ? C11 C12 C13 C18 176.4(3) . . . . ? C17 C12 C13 C18 -0.3(5) . . . . ? Ir2 C12 C13 C18 -120.6(3) . . . . ? C11 C12 C13 Ir2 -63.08(19) . . . . ? C17 C12 C13 Ir2 120.3(3) . . . . ? C12 Ir2 C13 C14 -116.8(2) . . . . ? C15 Ir2 C13 C14 -37.17(16) . . . . ? C11 Ir2 C13 C14 -79.57(17) . . . . ? S1 Ir2 C13 C14 86.08(15) . . . . ? S2 Ir2 C13 C14 -155.16(13) . . . . ? Ir3 Ir2 C13 C14 60.9(3) . . . . ? Ir1 Ir2 C13 C14 141.74(13) . . . . ? C14 Ir2 C13 C12 116.8(2) . . . . ? C15 Ir2 C13 C12 79.65(18) . . . . ? C11 Ir2 C13 C12 37.25(16) . . . . ? S1 Ir2 C13 C12 -157.11(15) . . . . ? S2 Ir2 C13 C12 -38.3(2) . . . . ? Ir3 Ir2 C13 C12 177.73(15) . . . . ? Ir1 Ir2 C13 C12 -101.44(16) . . . . ? C12 Ir2 C13 C18 122.0(3) . . . . ? C14 Ir2 C13 C18 -121.2(3) . . . . ? C15 Ir2 C13 C18 -158.4(3) . . . . ? C11 Ir2 C13 C18 159.3(3) . . . . ? S1 Ir2 C13 C18 -35.1(3) . . . . ? S2 Ir2 C13 C18 83.7(3) . . . . ? Ir3 Ir2 C13 C18 -60.3(4) . . . . ? Ir1 Ir2 C13 C18 20.6(3) . . . . ? C12 C13 C14 C15 -0.7(3) . . . . ? C18 C13 C14 C15 -177.6(3) . . . . ? Ir2 C13 C14 C15 60.94(18) . . . . ? C12 C13 C14 C19 177.2(3) . . . . ? C18 C13 C14 C19 0.3(4) . . . . ? Ir2 C13 C14 C19 -121.2(3) . . . . ? C12 C13 C14 Ir2 -61.62(18) . . . . ? C18 C13 C14 Ir2 121.5(3) . . . . ? C12 Ir2 C14 C13 38.66(16) . . . . ? C15 Ir2 C14 C13 118.5(2) . . . . ? C11 Ir2 C14 C13 81.17(17) . . . . ? S1 Ir2 C14 C13 -104.31(15) . . . . ? S2 Ir2 C14 C13 123.9(3) . . . . ? Ir3 Ir2 C14 C13 -154.90(13) . . . . ? Ir1 Ir2 C14 C13 -65.9(2) . . . . ? C12 Ir2 C14 C15 -79.80(17) . . . . ? C13 Ir2 C14 C15 -118.5(2) . . . . ? C11 Ir2 C14 C15 -37.29(16) . . . . ? S1 Ir2 C14 C15 137.24(15) . . . . ? S2 Ir2 C14 C15 5.4(4) . . . . ? Ir3 Ir2 C14 C15 86.64(16) . . . . ? Ir1 Ir2 C14 C15 175.69(12) . . . . ? C12 Ir2 C14 C19 157.8(3) . . . . ? C13 Ir2 C14 C19 119.2(3) . . . . ? C15 Ir2 C14 C19 -122.4(3) . . . . ? C11 Ir2 C14 C19 -159.6(3) . . . . ? S1 Ir2 C14 C19 14.9(3) . . . . ? S2 Ir2 C14 C19 -116.9(3) . . . . ? Ir3 Ir2 C14 C19 -35.7(3) . . . . ? Ir1 Ir2 C14 C19 53.3(3) . . . . ? C12 C11 C15 C14 -1.9(3) . . . . ? C16 C11 C15 C14 174.4(3) . . . . ? Ir2 C11 C15 C14 -61.42(18) . . . . ? C12 C11 C15 C20 -178.9(3) . . . . ? C16 C11 C15 C20 -2.6(4) . . . . ? Ir2 C11 C15 C20 121.6(3) . . . . ? C12 C11 C15 Ir2 59.53(19) . . . . ? C16 C11 C15 Ir2 -124.2(3) . . . . ? C13 C14 C15 C11 1.6(3) . . . . ? C19 C14 C15 C11 -176.2(3) . . . . ? Ir2 C14 C15 C11 61.85(19) . . . . ? C13 C14 C15 C20 178.5(3) . . . . ? C19 C14 C15 C20 0.7(4) . . . . ? Ir2 C14 C15 C20 -121.2(3) . . . . ? C13 C14 C15 Ir2 -60.26(18) . . . . ? C19 C14 C15 Ir2 121.9(3) . . . . ? C12 Ir2 C15 C11 -37.07(16) . . . . ? C13 Ir2 C15 C11 -80.77(17) . . . . ? C14 Ir2 C15 C11 -118.0(2) . . . . ? S1 Ir2 C15 C11 -174.55(13) . . . . ? S2 Ir2 C15 C11 63.78(18) . . . . ? Ir3 Ir2 C15 C11 124.52(14) . . . . ? Ir1 Ir2 C15 C11 117.0(13) . . . . ? C12 Ir2 C15 C14 80.96(17) . . . . ? C13 Ir2 C15 C14 37.25(16) . . . . ? C11 Ir2 C15 C14 118.0(2) . . . . ? S1 Ir2 C15 C14 -56.52(18) . . . . ? S2 Ir2 C15 C14 -178.20(13) . . . . ? Ir3 Ir2 C15 C14 -117.46(15) . . . . ? Ir1 Ir2 C15 C14 -125.0(13) . . . . ? C12 Ir2 C15 C20 -157.4(3) . . . . ? C13 Ir2 C15 C20 158.9(3) . . . . ? C14 Ir2 C15 C20 121.7(3) . . . . ? C11 Ir2 C15 C20 -120.3(3) . . . . ? S1 Ir2 C15 C20 65.1(3) . . . . ? S2 Ir2 C15 C20 -56.5(3) . . . . ? Ir3 Ir2 C15 C20 4.2(3) . . . . ? Ir1 Ir2 C15 C20 -3.3(15) . . . . ? C22 Ir3 C21 C25 118.3(2) . . . . ? C23 Ir3 C21 C25 80.00(17) . . . . ? C24 Ir3 C21 C25 37.27(16) . . . . ? S2 Ir3 C21 C25 -130.39(15) . . . . ? S1 Ir3 C21 C25 19.1(4) . . . . ? Ir2 Ir3 C21 C25 -173.81(12) . . . . ? Ir1 Ir3 C21 C25 -80.77(17) . . . . ? C23 Ir3 C21 C22 -38.26(16) . . . . ? C24 Ir3 C21 C22 -81.00(17) . . . . ? C25 Ir3 C21 C22 -118.3(2) . . . . ? S2 Ir3 C21 C22 111.35(15) . . . . ? S1 Ir3 C21 C22 -99.1(3) . . . . ? Ir2 Ir3 C21 C22 67.93(19) . . . . ? Ir1 Ir3 C21 C22 160.97(12) . . . . ? C22 Ir3 C21 C26 -119.8(3) . . . . ? C23 Ir3 C21 C26 -158.1(3) . . . . ? C24 Ir3 C21 C26 159.2(3) . . . . ? C25 Ir3 C21 C26 121.9(3) . . . . ? S2 Ir3 C21 C26 -8.5(3) . . . . ? S1 Ir3 C21 C26 141.0(3) . . . . ? Ir2 Ir3 C21 C26 -51.9(3) . . . . ? Ir1 Ir3 C21 C26 41.1(3) . . . . ? C25 C21 C22 C23 1.0(3) . . . . ? C26 C21 C22 C23 -175.9(3) . . . . ? Ir3 C21 C22 C23 62.18(19) . . . . ? C25 C21 C22 C27 173.8(3) . . . . ? C26 C21 C22 C27 -3.1(5) . . . . ? Ir3 C21 C22 C27 -125.1(3) . . . . ? C25 C21 C22 Ir3 -61.13(19) . . . . ? C26 C21 C22 Ir3 122.0(3) . . . . ? C23 Ir3 C22 C21 117.1(2) . . . . ? C24 Ir3 C22 C21 79.51(17) . . . . ? C25 Ir3 C22 C21 36.96(16) . . . . ? S2 Ir3 C22 C21 -81.15(16) . . . . ? S1 Ir3 C22 C21 157.43(13) . . . . ? Ir2 Ir3 C22 C21 -139.20(14) . . . . ? Ir1 Ir3 C22 C21 -60.2(3) . . . . ? C24 Ir3 C22 C23 -37.62(16) . . . . ? C25 Ir3 C22 C23 -80.18(17) . . . . ? C21 Ir3 C22 C23 -117.1(2) . . . . ? S2 Ir3 C22 C23 161.71(14) . . . . ? S1 Ir3 C22 C23 40.3(2) . . . . ? Ir2 Ir3 C22 C23 103.67(15) . . . . ? Ir1 Ir3 C22 C23 -177.4(2) . . . . ? C23 Ir3 C22 C27 -121.6(3) . . . . ? C24 Ir3 C22 C27 -159.2(3) . . . . ? C25 Ir3 C22 C27 158.2(3) . . . . ? C21 Ir3 C22 C27 121.3(3) . . . . ? S2 Ir3 C22 C27 40.1(3) . . . . ? S1 Ir3 C22 C27 -81.3(3) . . . . ? Ir2 Ir3 C22 C27 -17.9(3) . . . . ? Ir1 Ir3 C22 C27 61.1(4) . . . . ? C21 C22 C23 C24 -1.1(3) . . . . ? C27 C22 C23 C24 -173.8(3) . . . . ? Ir3 C22 C23 C24 61.91(19) . . . . ? C21 C22 C23 C28 174.5(3) . . . . ? C27 C22 C23 C28 1.8(5) . . . . ? Ir3 C22 C23 C28 -122.5(3) . . . . ? C21 C22 C23 Ir3 -63.04(19) . . . . ? C27 C22 C23 Ir3 124.3(3) . . . . ? C22 Ir3 C23 C24 -117.3(2) . . . . ? C25 Ir3 C23 C24 -37.47(16) . . . . ? C21 Ir3 C23 C24 -79.65(17) . . . . ? S2 Ir3 C23 C24 -150.87(14) . . . . ? S1 Ir3 C23 C24 87.60(15) . . . . ? Ir2 Ir3 C23 C24 143.87(13) . . . . ? Ir1 Ir3 C23 C24 60.8(3) . . . . ? C24 Ir3 C23 C22 117.3(2) . . . . ? C25 Ir3 C23 C22 79.78(17) . . . . ? C21 Ir3 C23 C22 37.61(16) . . . . ? S2 Ir3 C23 C22 -33.6(2) . . . . ? S1 Ir3 C23 C22 -155.14(14) . . . . ? Ir2 Ir3 C23 C22 -98.87(15) . . . . ? Ir1 Ir3 C23 C22 178.08(15) . . . . ? C22 Ir3 C23 C28 121.2(3) . . . . ? C24 Ir3 C23 C28 -121.5(3) . . . . ? C25 Ir3 C23 C28 -159.0(3) . . . . ? C21 Ir3 C23 C28 158.8(3) . . . . ? S2 Ir3 C23 C28 87.6(3) . . . . ? S1 Ir3 C23 C28 -33.9(3) . . . . ? Ir2 Ir3 C23 C28 22.3(3) . . . . ? Ir1 Ir3 C23 C28 -60.7(4) . . . . ? C22 C23 C24 C25 0.8(3) . . . . ? C28 C23 C24 C25 -174.8(3) . . . . ? Ir3 C23 C24 C25 62.23(19) . . . . ? C22 C23 C24 C29 175.6(3) . . . . ? C28 C23 C24 C29 0.0(5) . . . . ? Ir3 C23 C24 C29 -123.0(3) . . . . ? C22 C23 C24 Ir3 -61.43(18) . . . . ? C28 C23 C24 Ir3 122.9(3) . . . . ? C22 Ir3 C24 C23 38.16(16) . . . . ? C25 Ir3 C24 C23 117.7(2) . . . . ? C21 Ir3 C24 C23 80.73(18) . . . . ? S2 Ir3 C24 C23 123.8(2) . . . . ? S1 Ir3 C24 C23 -103.65(15) . . . . ? Ir2 Ir3 C24 C23 -64.7(2) . . . . ? Ir1 Ir3 C24 C23 -154.97(13) . . . . ? C22 Ir3 C24 C25 -79.51(18) . . . . ? C23 Ir3 C24 C25 -117.7(2) . . . . ? C21 Ir3 C24 C25 -36.94(16) . . . . ? S2 Ir3 C24 C25 6.1(4) . . . . ? S1 Ir3 C24 C25 138.68(15) . . . . ? Ir2 Ir3 C24 C25 177.64(12) . . . . ? Ir1 Ir3 C24 C25 87.35(17) . . . . ? C22 Ir3 C24 C29 159.3(3) . . . . ? C23 Ir3 C24 C29 121.2(3) . . . . ? C25 Ir3 C24 C29 -121.2(3) . . . . ? C21 Ir3 C24 C29 -158.1(3) . . . . ? S2 Ir3 C24 C29 -115.0(3) . . . . ? S1 Ir3 C24 C29 17.5(3) . . . . ? Ir2 Ir3 C24 C29 56.5(3) . . . . ? Ir1 Ir3 C24 C29 -33.8(3) . . . . ? C22 C21 C25 C24 -0.5(3) . . . . ? C26 C21 C25 C24 176.3(3) . . . . ? Ir3 C21 C25 C24 -60.84(19) . . . . ? C22 C21 C25 C30 -173.8(3) . . . . ? C26 C21 C25 C30 3.1(5) . . . . ? Ir3 C21 C25 C30 125.9(3) . . . . ? C22 C21 C25 Ir3 60.29(19) . . . . ? C26 C21 C25 Ir3 -122.8(3) . . . . ? C23 C24 C25 C21 -0.2(3) . . . . ? C29 C24 C25 C21 -175.0(3) . . . . ? Ir3 C24 C25 C21 61.43(19) . . . . ? C23 C24 C25 C30 173.2(3) . . . . ? C29 C24 C25 C30 -1.7(4) . . . . ? Ir3 C24 C25 C30 -125.3(3) . . . . ? C23 C24 C25 Ir3 -61.59(19) . . . . ? C29 C24 C25 Ir3 123.6(3) . . . . ? C22 Ir3 C25 C21 -37.30(16) . . . . ? C23 Ir3 C25 C21 -80.70(18) . . . . ? C24 Ir3 C25 C21 -118.3(2) . . . . ? S2 Ir3 C25 C21 63.96(17) . . . . ? S1 Ir3 C25 C21 -174.20(13) . . . . ? Ir2 Ir3 C25 C21 81.8(12) . . . . ? Ir1 Ir3 C25 C21 124.59(14) . . . . ? C22 Ir3 C25 C24 81.00(18) . . . . ? C23 Ir3 C25 C24 37.60(16) . . . . ? C21 Ir3 C25 C24 118.3(2) . . . . ? S2 Ir3 C25 C24 -177.74(13) . . . . ? S1 Ir3 C25 C24 -55.90(19) . . . . ? Ir2 Ir3 C25 C24 -159.9(11) . . . . ? Ir1 Ir3 C25 C24 -117.11(15) . . . . ? C22 Ir3 C25 C30 -159.4(3) . . . . ? C23 Ir3 C25 C30 157.2(3) . . . . ? C24 Ir3 C25 C30 119.6(3) . . . . ? C21 Ir3 C25 C30 -122.1(3) . . . . ? S2 Ir3 C25 C30 -58.1(3) . . . . ? S1 Ir3 C25 C30 63.7(3) . . . . ? Ir2 Ir3 C25 C30 -40.2(13) . . . . ? Ir1 Ir3 C25 C30 2.5(3) . . . . ? C35 Ir4 C31 C32 -116.9(3) . . . . ? C34 Ir4 C31 C32 -80.0(2) . . . . ? C33 Ir4 C31 C32 -36.90(19) . . . . ? Cl1 Ir4 C31 C32 74.91(18) . . . . ? Cl3 Ir4 C31 C32 165.04(17) . . . . ? Cl2 Ir4 C31 C32 -59.5(4) . . . . ? C32 Ir4 C31 C35 116.9(3) . . . . ? C34 Ir4 C31 C35 36.91(19) . . . . ? C33 Ir4 C31 C35 80.0(2) . . . . ? Cl1 Ir4 C31 C35 -168.16(16) . . . . ? Cl3 Ir4 C31 C35 -78.03(18) . . . . ? Cl2 Ir4 C31 C35 57.4(4) . . . . ? C32 Ir4 C31 C36 -121.1(4) . . . . ? C35 Ir4 C31 C36 122.0(4) . . . . ? C34 Ir4 C31 C36 158.9(4) . . . . ? C33 Ir4 C31 C36 -158.0(4) . . . . ? Cl1 Ir4 C31 C36 -46.2(4) . . . . ? Cl3 Ir4 C31 C36 43.9(4) . . . . ? Cl2 Ir4 C31 C36 179.4(3) . . . . ? C35 C31 C32 C33 -0.9(3) . . . . ? C36 C31 C32 C33 -177.0(3) . . . . ? Ir4 C31 C32 C33 60.8(2) . . . . ? C35 C31 C32 C37 178.8(3) . . . . ? C36 C31 C32 C37 2.7(5) . . . . ? Ir4 C31 C32 C37 -119.5(3) . . . . ? C35 C31 C32 Ir4 -61.7(2) . . . . ? C36 C31 C32 Ir4 122.2(3) . . . . ? C31 Ir4 C32 C33 -118.8(3) . . . . ? C35 Ir4 C32 C33 -80.1(2) . . . . ? C34 Ir4 C32 C33 -37.71(19) . . . . ? Cl1 Ir4 C32 C33 130.78(18) . . . . ? Cl3 Ir4 C32 C33 -142.65(17) . . . . ? Cl2 Ir4 C32 C33 40.6(2) . . . . ? C35 Ir4 C32 C31 38.69(18) . . . . ? C34 Ir4 C32 C31 81.1(2) . . . . ? C33 Ir4 C32 C31 118.8(3) . . . . ? Cl1 Ir4 C32 C31 -110.43(17) . . . . ? Cl3 Ir4 C32 C31 -23.9(3) . . . . ? Cl2 Ir4 C32 C31 159.37(14) . . . . ? C31 Ir4 C32 C37 120.1(4) . . . . ? C35 Ir4 C32 C37 158.8(4) . . . . ? C34 Ir4 C32 C37 -158.8(4) . . . . ? C33 Ir4 C32 C37 -121.1(4) . . . . ? Cl1 Ir4 C32 C37 9.7(3) . . . . ? Cl3 Ir4 C32 C37 96.3(3) . . . . ? Cl2 Ir4 C32 C37 -80.5(4) . . . . ? C31 C32 C33 C34 0.7(3) . . . . ? C37 C32 C33 C34 -179.0(3) . . . . ? Ir4 C32 C33 C34 60.6(2) . . . . ? C31 C32 C33 C38 177.1(3) . . . . ? C37 C32 C33 C38 -2.6(5) . . . . ? Ir4 C32 C33 C38 -123.0(4) . . . . ? C31 C32 C33 Ir4 -59.9(2) . . . . ? C37 C32 C33 Ir4 120.4(3) . . . . ? C31 Ir4 C33 C32 37.81(19) . . . . ? C35 Ir4 C33 C32 81.7(2) . . . . ? C34 Ir4 C33 C32 118.3(3) . . . . ? Cl1 Ir4 C33 C32 -56.9(2) . . . . ? Cl3 Ir4 C33 C32 105.9(3) . . . . ? Cl2 Ir4 C33 C32 -149.28(17) . . . . ? C31 Ir4 C33 C34 -80.5(2) . . . . ? C32 Ir4 C33 C34 -118.3(3) . . . . ? C35 Ir4 C33 C34 -36.61(19) . . . . ? Cl1 Ir4 C33 C34 -175.22(16) . . . . ? Cl3 Ir4 C33 C34 -12.4(4) . . . . ? Cl2 Ir4 C33 C34 92.38(18) . . . . ? C31 Ir4 C33 C38 161.1(4) . . . . ? C32 Ir4 C33 C38 123.3(5) . . . . ? C35 Ir4 C33 C38 -155.0(4) . . . . ? C34 Ir4 C33 C38 -118.4(5) . . . . ? Cl1 Ir4 C33 C38 66.4(4) . . . . ? Cl3 Ir4 C33 C38 -130.8(3) . . . . ? Cl2 Ir4 C33 C38 -26.0(4) . . . . ? C32 C33 C34 C35 -0.3(4) . . . . ? C38 C33 C34 C35 -176.8(3) . . . . ? Ir4 C33 C34 C35 60.3(2) . . . . ? C32 C33 C34 C39 176.7(3) . . . . ? C38 C33 C34 C39 0.2(5) . . . . ? Ir4 C33 C34 C39 -122.7(3) . . . . ? C32 C33 C34 Ir4 -60.5(2) . . . . ? C38 C33 C34 Ir4 122.9(3) . . . . ? C31 Ir4 C34 C35 -38.2(2) . . . . ? C32 Ir4 C34 C35 -82.0(2) . . . . ? C33 Ir4 C34 C35 -119.3(3) . . . . ? Cl1 Ir4 C34 C35 -109.3(2) . . . . ? Cl3 Ir4 C34 C35 55.2(2) . . . . ? Cl2 Ir4 C34 C35 148.24(18) . . . . ? C31 Ir4 C34 C33 81.1(2) . . . . ? C32 Ir4 C34 C33 37.28(19) . . . . ? C35 Ir4 C34 C33 119.3(3) . . . . ? Cl1 Ir4 C34 C33 10.0(3) . . . . ? Cl3 Ir4 C34 C33 174.53(16) . . . . ? Cl2 Ir4 C34 C33 -92.47(18) . . . . ? C31 Ir4 C34 C39 -158.9(4) . . . . ? C32 Ir4 C34 C39 157.3(4) . . . . ? C35 Ir4 C34 C39 -120.7(5) . . . . ? C33 Ir4 C34 C39 120.0(4) . . . . ? Cl1 Ir4 C34 C39 130.0(3) . . . . ? Cl3 Ir4 C34 C39 -65.4(4) . . . . ? Cl2 Ir4 C34 C39 27.6(4) . . . . ? C33 C34 C35 C31 -0.3(4) . . . . ? C39 C34 C35 C31 -177.3(3) . . . . ? Ir4 C34 C35 C31 59.9(2) . . . . ? C33 C34 C35 C40 179.9(3) . . . . ? C39 C34 C35 C40 2.9(5) . . . . ? Ir4 C34 C35 C40 -119.9(3) . . . . ? C33 C34 C35 Ir4 -60.2(2) . . . . ? C39 C34 C35 Ir4 122.8(3) . . . . ? C32 C31 C35 C34 0.8(3) . . . . ? C36 C31 C35 C34 176.8(3) . . . . ? Ir4 C31 C35 C34 -60.9(2) . . . . ? C32 C31 C35 C40 -179.4(3) . . . . ? C36 C31 C35 C40 -3.4(5) . . . . ? Ir4 C31 C35 C40 118.9(3) . . . . ? C32 C31 C35 Ir4 61.7(2) . . . . ? C36 C31 C35 Ir4 -122.3(3) . . . . ? C31 Ir4 C35 C34 118.4(3) . . . . ? C32 Ir4 C35 C34 79.9(2) . . . . ? C33 Ir4 C35 C34 37.2(2) . . . . ? Cl1 Ir4 C35 C34 137.51(18) . . . . ? Cl3 Ir4 C35 C34 -133.52(19) . . . . ? Cl2 Ir4 C35 C34 -41.7(2) . . . . ? C32 Ir4 C35 C31 -38.52(19) . . . . ? C34 Ir4 C35 C31 -118.4(3) . . . . ? C33 Ir4 C35 C31 -81.1(2) . . . . ? Cl1 Ir4 C35 C31 19.1(3) . . . . ? Cl3 Ir4 C35 C31 108.10(17) . . . . ? Cl2 Ir4 C35 C31 -160.03(15) . . . . ? C31 Ir4 C35 C40 -119.6(4) . . . . ? C32 Ir4 C35 C40 -158.1(4) . . . . ? C34 Ir4 C35 C40 122.1(4) . . . . ? C33 Ir4 C35 C40 159.3(4) . . . . ? Cl1 Ir4 C35 C40 -100.4(3) . . . . ? Cl3 Ir4 C35 C40 -11.5(3) . . . . ? Cl2 Ir4 C35 C40 80.4(3) . . . . ? C43 Ir5 C41 C45 -80.28(18) . . . . ? C42 Ir5 C41 C45 -116.9(2) . . . . ? C44 Ir5 C41 C45 -36.87(16) . . . . ? Cl6 Ir5 C41 C45 78.45(16) . . . . ? Cl4 Ir5 C41 C45 168.45(14) . . . . ? Cl5 Ir5 C41 C45 -48.2(3) . . . . ? C43 Ir5 C41 C42 36.67(17) . . . . ? C44 Ir5 C41 C42 80.08(18) . . . . ? C45 Ir5 C41 C42 116.9(2) . . . . ? Cl6 Ir5 C41 C42 -164.60(15) . . . . ? Cl4 Ir5 C41 C42 -74.61(16) . . . . ? Cl5 Ir5 C41 C42 68.7(3) . . . . ? C43 Ir5 C41 C46 159.3(3) . . . . ? C42 Ir5 C41 C46 122.6(3) . . . . ? C44 Ir5 C41 C46 -157.3(3) . . . . ? C45 Ir5 C41 C46 -120.4(3) . . . . ? Cl6 Ir5 C41 C46 -42.0(3) . . . . ? Cl4 Ir5 C41 C46 48.0(3) . . . . ? Cl5 Ir5 C41 C46 -168.64(18) . . . . ? C45 C41 C42 C43 1.8(3) . . . . ? C46 C41 C42 C43 177.1(3) . . . . ? Ir5 C41 C42 C43 -59.6(2) . . . . ? C45 C41 C42 C47 -177.9(3) . . . . ? C46 C41 C42 C47 -2.6(5) . . . . ? Ir5 C41 C42 C47 120.7(3) . . . . ? C45 C41 C42 Ir5 61.43(19) . . . . ? C46 C41 C42 Ir5 -123.3(3) . . . . ? C41 Ir5 C42 C43 120.0(2) . . . . ? C44 Ir5 C42 C43 38.44(17) . . . . ? C45 Ir5 C42 C43 81.52(18) . . . . ? Cl6 Ir5 C42 C43 144.01(14) . . . . ? Cl4 Ir5 C42 C43 -127.33(16) . . . . ? Cl5 Ir5 C42 C43 -35.1(2) . . . . ? C43 Ir5 C42 C41 -120.0(2) . . . . ? C44 Ir5 C42 C41 -81.52(18) . . . . ? C45 Ir5 C42 C41 -38.45(17) . . . . ? Cl6 Ir5 C42 C41 24.0(2) . . . . ? Cl4 Ir5 C42 C41 112.71(16) . . . . ? Cl5 Ir5 C42 C41 -155.04(13) . . . . ? C41 Ir5 C42 C47 -119.3(3) . . . . ? C43 Ir5 C42 C47 120.7(3) . . . . ? C44 Ir5 C42 C47 159.2(3) . . . . ? C45 Ir5 C42 C47 -157.7(3) . . . . ? Cl6 Ir5 C42 C47 -95.2(3) . . . . ? Cl4 Ir5 C42 C47 -6.6(3) . . . . ? Cl5 Ir5 C42 C47 85.7(3) . . . . ? C41 C42 C43 C44 -1.6(3) . . . . ? C47 C42 C43 C44 178.1(3) . . . . ? Ir5 C42 C43 C44 -61.09(19) . . . . ? C41 C42 C43 C48 -179.3(3) . . . . ? C47 C42 C43 C48 0.4(5) . . . . ? Ir5 C42 C43 C48 121.2(3) . . . . ? C41 C42 C43 Ir5 59.5(2) . . . . ? C47 C42 C43 Ir5 -120.8(3) . . . . ? C41 Ir5 C43 C42 -36.92(17) . . . . ? C44 Ir5 C43 C42 -117.3(2) . . . . ? C45 Ir5 C43 C42 -80.15(18) . . . . ? Cl6 Ir5 C43 C42 -103.8(2) . . . . ? Cl4 Ir5 C43 C42 61.82(18) . . . . ? Cl5 Ir5 C43 C42 153.75(16) . . . . ? C41 Ir5 C43 C44 80.41(18) . . . . ? C42 Ir5 C43 C44 117.3(2) . . . . ? C45 Ir5 C43 C44 37.18(16) . . . . ? Cl6 Ir5 C43 C44 13.5(3) . . . . ? Cl4 Ir5 C43 C44 179.15(14) . . . . ? Cl5 Ir5 C43 C44 -88.92(16) . . . . ? C41 Ir5 C43 C48 -159.1(3) . . . . ? C42 Ir5 C43 C48 -122.2(3) . . . . ? C44 Ir5 C43 C48 120.5(3) . . . . ? C45 Ir5 C43 C48 157.6(3) . . . . ? Cl6 Ir5 C43 C48 134.0(2) . . . . ? Cl4 Ir5 C43 C48 -60.4(3) . . . . ? Cl5 Ir5 C43 C48 31.5(3) . . . . ? C42 C43 C44 C45 0.7(3) . . . . ? C48 C43 C44 C45 178.5(3) . . . . ? Ir5 C43 C44 C45 -60.45(19) . . . . ? C42 C43 C44 C49 -178.3(3) . . . . ? C48 C43 C44 C49 -0.6(5) . . . . ? Ir5 C43 C44 C49 120.5(3) . . . . ? C42 C43 C44 Ir5 61.20(19) . . . . ? C48 C43 C44 Ir5 -121.1(3) . . . . ? C41 Ir5 C44 C45 37.21(17) . . . . ? C43 Ir5 C44 C45 118.8(2) . . . . ? C42 Ir5 C44 C45 80.68(18) . . . . ? Cl6 Ir5 C44 C45 -55.39(18) . . . . ? Cl4 Ir5 C44 C45 116.9(2) . . . . ? Cl5 Ir5 C44 C45 -146.72(16) . . . . ? C41 Ir5 C44 C43 -81.55(18) . . . . ? C42 Ir5 C44 C43 -38.08(16) . . . . ? C45 Ir5 C44 C43 -118.8(2) . . . . ? Cl6 Ir5 C44 C43 -174.15(13) . . . . ? Cl4 Ir5 C44 C43 -1.8(3) . . . . ? Cl5 Ir5 C44 C43 94.52(16) . . . . ? C41 Ir5 C44 C49 158.9(3) . . . . ? C43 Ir5 C44 C49 -119.6(3) . . . . ? C42 Ir5 C44 C49 -157.7(3) . . . . ? C45 Ir5 C44 C49 121.7(3) . . . . ? Cl6 Ir5 C44 C49 66.3(3) . . . . ? Cl4 Ir5 C44 C49 -121.4(2) . . . . ? Cl5 Ir5 C44 C49 -25.1(3) . . . . ? C43 C44 C45 C41 0.4(3) . . . . ? C49 C44 C45 C41 179.4(3) . . . . ? Ir5 C44 C45 C41 -59.8(2) . . . . ? C43 C44 C45 C50 -179.7(3) . . . . ? C49 C44 C45 C50 -0.7(5) . . . . ? Ir5 C44 C45 C50 120.1(3) . . . . ? C43 C44 C45 Ir5 60.15(19) . . . . ? C49 C44 C45 Ir5 -120.8(3) . . . . ? C42 C41 C45 C44 -1.4(3) . . . . ? C46 C41 C45 C44 -176.7(3) . . . . ? Ir5 C41 C45 C44 60.00(19) . . . . ? C42 C41 C45 C50 178.8(3) . . . . ? C46 C41 C45 C50 3.4(5) . . . . ? Ir5 C41 C45 C50 -119.9(3) . . . . ? C42 C41 C45 Ir5 -61.35(19) . . . . ? C46 C41 C45 Ir5 123.3(3) . . . . ? C41 Ir5 C45 C44 -119.4(2) . . . . ? C43 Ir5 C45 C44 -37.70(16) . . . . ? C42 Ir5 C45 C44 -80.90(18) . . . . ? Cl6 Ir5 C45 C44 133.42(16) . . . . ? Cl4 Ir5 C45 C44 -139.18(15) . . . . ? Cl5 Ir5 C45 C44 42.10(19) . . . . ? C43 Ir5 C45 C41 81.73(18) . . . . ? C42 Ir5 C45 C41 38.53(16) . . . . ? C44 Ir5 C45 C41 119.4(2) . . . . ? Cl6 Ir5 C45 C41 -107.15(15) . . . . ? Cl4 Ir5 C45 C41 -19.7(2) . . . . ? Cl5 Ir5 C45 C41 161.53(13) . . . . ? C41 Ir5 C45 C50 119.6(3) . . . . ? C43 Ir5 C45 C50 -158.7(3) . . . . ? C42 Ir5 C45 C50 158.1(3) . . . . ? C44 Ir5 C45 C50 -121.0(3) . . . . ? Cl6 Ir5 C45 C50 12.4(3) . . . . ? Cl4 Ir5 C45 C50 99.8(3) . . . . ? Cl5 Ir5 C45 C50 -78.9(3) . . . . ? C54 S3 C51 C52 -0.6(3) . . . . ? C54 S3 C51 C55 -179.3(3) . . . . ? C55 C51 C52 C53 179.6(3) . . . . ? S3 C51 C52 C53 0.9(4) . . . . ? C51 C52 C53 C54 -0.9(4) . . . . ? C52 C53 C54 C56 -180.0(3) . . . . ? C52 C53 C54 S3 0.4(4) . . . . ? C51 S3 C54 C53 0.1(3) . . . . ? C51 S3 C54 C56 -179.5(3) . . . . ? C60 S4 C57 C58 0.1(3) . . . . ? C60 S4 C57 C61 179.6(3) . . . . ? C61 C57 C58 C59 -179.5(3) . . . . ? S4 C57 C58 C59 -0.1(4) . . . . ? C57 C58 C59 C60 -0.1(4) . . . . ? C58 C59 C60 C62 179.2(3) . . . . ? C58 C59 C60 S4 0.2(4) . . . . ? C57 S4 C60 C59 -0.2(3) . . . . ? C57 S4 C60 C62 -179.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 32.03 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.118 _refine_diff_density_min -1.343 _refine_diff_density_rms 0.170 #===end data_jonmg10 _publ_contact_author_name 'William D. Jones' _publ_contact_author_address 'Department of Chemistry, University of Rochester, Rochester, New York 14627' _publ_contact_author_email 'jones@chem.rochester.edu' _publ_requested_journal 'Organometallics' _publ_section_title ; Carbon-Sulfur Bond Cleavage of Methyl Substituted Thiophenes ; loop_ _publ_author_name 'Matthew R. Grochowski' 'William W. Brennessel' 'William D. Jones*' _publ_author_address ; Department of Chemistry, University of Rochester, Rochester, NY 14627; ; _publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Bruker (2000). SHELXTL V6.14, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). SAINT V7.34A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). APEX2 V2.1-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (2007). SADABS V2007/2, University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97, University of G\"ottingen, Germany. ; _vrf_RINTA01_jonmg10 ; PROBLEM: _A The value of Rint is greater than 0.20 RESPONSE: The data were too weak to provide anything beyond basic connectivity. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; [Cp*IrCl]2(mu-2-pentyl)2, 4 ; _chemical_name_common jonmg10 _chemical_melting_point ? _chemical_formula_moiety 'C30 H52 Cl2 Ir2 S2' _chemical_formula_sum 'C30 H52 Cl2 Ir2 S2' _chemical_formula_weight 932.14 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 'P 1 21/c 1' 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 11.869(6) _cell_length_b 8.794(5) _cell_length_c 32.001(17) _cell_angle_alpha 90.00 _cell_angle_beta 91.713(7) _cell_angle_gamma 90.00 _cell_volume 3338(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 2278 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 21.01 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.855 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1808 _exptl_absorpt_coefficient_mu 8.267 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3513 _exptl_absorpt_correction_T_max 0.9598 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _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 SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21303 _diffrn_reflns_av_R_equivalents 0.3382 _diffrn_reflns_av_sigmaI/netI 0.3750 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.12 _reflns_number_total 5944 _reflns_number_gt 2135 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0624P)^2^+360.9211P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5944 _refine_ls_number_parameters 129 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.3215 _refine_ls_R_factor_gt 0.1462 _refine_ls_wR_factor_ref 0.3305 _refine_ls_wR_factor_gt 0.2680 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 Ir1 Ir 0.86097(18) 0.91550(19) 0.83163(7) 0.0476(6) Uani 1 1 d . . . Ir2 Ir 0.6956(2) 0.8324(2) 0.92329(7) 0.0613(8) Uani 1 1 d . . . Cl1 Cl 0.8923(11) 0.6537(11) 0.8143(4) 0.059(4) Uani 1 1 d . . . Cl2 Cl 0.7108(13) 0.5627(12) 0.9157(4) 0.071(4) Uani 1 1 d . . . S1 S 0.6721(11) 0.8709(12) 0.8502(4) 0.053(4) Uani 1 1 d . . . S2 S 0.8836(12) 0.8758(13) 0.9055(4) 0.060(4) Uani 1 1 d . . . C1 C 0.8771(19) 1.151(3) 0.8226(7) 0.044(12) Uiso 1 1 d G . . C2 C 0.8272(19) 1.092(3) 0.7861(7) 0.090(18) Uiso 1 1 d G . . C3 C 0.9043(17) 0.995(2) 0.7680(6) 0.040(11) Uiso 1 1 d G . . C4 C 1.0017(16) 0.993(2) 0.7933(6) 0.062(15) Uiso 1 1 d G . . C5 C 0.9850(17) 1.089(2) 0.8271(6) 0.051(12) Uiso 1 1 d G . . C6 C 0.825(3) 1.259(4) 0.8516(10) 0.19(4) Uiso 1 1 d G . . H6A H 0.8392 1.3637 0.8424 0.279 Uiso 1 1 calc R . . H6B H 0.8570 1.2448 0.8799 0.279 Uiso 1 1 calc R . . H6C H 0.7432 1.2417 0.8517 0.279 Uiso 1 1 calc R . . C7 C 0.713(3) 1.128(4) 0.7694(10) 0.12(3) Uiso 1 1 d G . . H7A H 0.7167 1.2101 0.7488 0.187 Uiso 1 1 calc R . . H7B H 0.6650 1.1598 0.7923 0.187 Uiso 1 1 calc R . . H7C H 0.6799 1.0372 0.7560 0.187 Uiso 1 1 calc R . . C8 C 0.886(2) 0.908(4) 0.7287(9) 0.074(16) Uiso 1 1 d G . . H8A H 0.9115 0.9685 0.7051 0.110 Uiso 1 1 calc R . . H8B H 0.8053 0.8856 0.7247 0.110 Uiso 1 1 calc R . . H8C H 0.9283 0.8126 0.7303 0.110 Uiso 1 1 calc R . . C9 C 1.105(2) 0.904(3) 0.7857(8) 0.049(12) Uiso 1 1 d G . . H9A H 1.1538 0.9611 0.7672 0.073 Uiso 1 1 calc R . . H9B H 1.0844 0.8067 0.7726 0.073 Uiso 1 1 calc R . . H9C H 1.1454 0.8845 0.8124 0.073 Uiso 1 1 calc R . . C10 C 1.067(3) 1.121(4) 0.8617(9) 0.09(2) Uiso 1 1 d G . . H10A H 1.1173 1.2039 0.8536 0.140 Uiso 1 1 calc R . . H10B H 1.1121 1.0295 0.8677 0.140 Uiso 1 1 calc R . . H10C H 1.0270 1.1505 0.8867 0.140 Uiso 1 1 calc R . . C11 C 0.620(3) 1.037(4) 0.9471(9) 0.050(13) Uiso 1 1 d G . . C12 C 0.687(3) 0.968(4) 0.9772(10) 0.14(3) Uiso 1 1 d G . . C13 C 0.638(3) 0.832(4) 0.9870(10) 0.11(2) Uiso 1 1 d G . . C14 C 0.541(3) 0.817(4) 0.9628(9) 0.11(2) Uiso 1 1 d G . . C15 C 0.530(3) 0.943(3) 0.9382(9) 0.14(3) Uiso 1 1 d G . . C16 C 0.641(4) 1.184(5) 0.9279(15) 0.33(8) Uiso 1 1 d G . . H16A H 0.6095 1.2651 0.9451 0.489 Uiso 1 1 calc R . . H16B H 0.6054 1.1872 0.8999 0.489 Uiso 1 1 calc R . . H16C H 0.7225 1.1997 0.9258 0.489 Uiso 1 1 calc R . . C17 C 0.791(4) 1.029(6) 0.9957(16) 0.25(6) Uiso 1 1 d G . . H17A H 0.7740 1.0880 1.0207 0.381 Uiso 1 1 calc R . . H17B H 0.8273 1.0948 0.9754 0.381 Uiso 1 1 calc R . . H17C H 0.8417 0.9449 1.0034 0.381 Uiso 1 1 calc R . . C18 C 0.681(4) 0.722(6) 1.0176(15) 0.20(4) Uiso 1 1 d G . . H18A H 0.6539 0.7479 1.0452 0.296 Uiso 1 1 calc R . . H18B H 0.7640 0.7249 1.0183 0.296 Uiso 1 1 calc R . . H18C H 0.6557 0.6199 1.0097 0.296 Uiso 1 1 calc R . . C19 C 0.464(4) 0.688(5) 0.9633(14) 0.15(3) Uiso 1 1 d G . . H19A H 0.4084 0.7038 0.9849 0.228 Uiso 1 1 calc R . . H19B H 0.5063 0.5944 0.9692 0.228 Uiso 1 1 calc R . . H19C H 0.4249 0.6791 0.9359 0.228 Uiso 1 1 calc R . . C20 C 0.439(4) 0.974(5) 0.9078(14) 0.18(4) Uiso 1 1 d G . . H20A H 0.3786 1.0293 0.9214 0.269 Uiso 1 1 calc R . . H20B H 0.4093 0.8771 0.8968 0.269 Uiso 1 1 calc R . . H20C H 0.4675 1.0347 0.8848 0.269 Uiso 1 1 calc R . . C21 C 0.619(4) 0.702(5) 0.8239(13) 0.050(13) Uiso 1 1 d . . . H21A H 0.6734 0.6187 0.8304 0.060 Uiso 1 1 calc R . . C22 C 0.508(4) 0.653(6) 0.8407(16) 0.080(18) Uiso 1 1 d . . . H22A H 0.4820 0.5610 0.8261 0.120 Uiso 1 1 calc R . . H22B H 0.4522 0.7344 0.8362 0.120 Uiso 1 1 calc R . . H22C H 0.5169 0.6322 0.8706 0.120 Uiso 1 1 calc R . . C23 C 0.619(4) 0.724(5) 0.7794(13) 0.047(12) Uiso 1 1 d . . . H23A H 0.6911 0.7713 0.7721 0.056 Uiso 1 1 calc R . . H23B H 0.5579 0.7969 0.7716 0.056 Uiso 1 1 calc R . . C24 C 0.603(5) 0.588(7) 0.7545(18) 0.094(19) Uiso 1 1 d . . . H24A H 0.5266 0.5473 0.7597 0.113 Uiso 1 1 calc R . . H24B H 0.6577 0.5106 0.7649 0.113 Uiso 1 1 calc R . . C25 C 0.615(6) 0.602(8) 0.706(2) 0.13(3) Uiso 1 1 d . . . H25A H 0.6020 0.5023 0.6931 0.200 Uiso 1 1 calc R . . H25B H 0.6914 0.6367 0.7002 0.200 Uiso 1 1 calc R . . H25C H 0.5599 0.6750 0.6950 0.200 Uiso 1 1 calc R . . C26 C 0.968(5) 0.705(7) 0.9138(18) 0.085(19) Uiso 1 1 d . . . H26A H 0.9311 0.6156 0.8999 0.102 Uiso 1 1 calc R . . C27 C 0.981(6) 0.679(8) 0.960(2) 0.13(3) Uiso 1 1 d . . . H27A H 1.0253 0.5874 0.9657 0.191 Uiso 1 1 calc R . . H27B H 0.9058 0.6671 0.9721 0.191 Uiso 1 1 calc R . . H27C H 1.0186 0.7669 0.9734 0.191 Uiso 1 1 calc R . . C28 C 1.085(5) 0.727(7) 0.8976(19) 0.10(2) Uiso 1 1 d . . . H28A H 1.1302 0.7975 0.9156 0.115 Uiso 1 1 calc R . . H28B H 1.0829 0.7664 0.8686 0.115 Uiso 1 1 calc R . . C29 C 1.137(7) 0.548(10) 0.900(3) 0.17(4) Uiso 1 1 d . . . H29A H 1.1485 0.5150 0.9295 0.208 Uiso 1 1 calc R . . H29B H 1.0846 0.4756 0.8857 0.208 Uiso 1 1 calc R . . C30 C 1.259(9) 0.557(13) 0.876(3) 0.25(6) Uiso 1 1 d . . . H30A H 1.2948 0.4565 0.8766 0.379 Uiso 1 1 calc R . . H30B H 1.3081 0.6309 0.8901 0.379 Uiso 1 1 calc R . . H30C H 1.2450 0.5881 0.8468 0.379 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 0.0543(13) 0.0194(8) 0.0701(14) -0.0090(10) 0.0182(10) -0.0069(11) Ir2 0.0953(19) 0.0268(10) 0.0634(15) -0.0136(10) 0.0278(13) -0.0064(12) Cl1 0.088(10) 0.015(5) 0.074(9) -0.020(6) 0.021(7) -0.001(6) Cl2 0.132(13) 0.027(6) 0.056(9) 0.020(6) 0.021(8) 0.006(8) S1 0.056(9) 0.024(6) 0.082(10) 0.002(6) 0.036(7) -0.003(6) S2 0.071(10) 0.039(8) 0.069(10) -0.014(6) -0.004(8) -0.007(7) _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 C1 2.10(2) . ? Ir1 C5 2.13(2) . ? Ir1 C2 2.16(2) . ? Ir1 C4 2.208(18) . ? Ir1 C3 2.227(19) . ? Ir1 S1 2.369(12) . ? Ir1 S2 2.395(14) . ? Ir1 Cl1 2.400(10) . ? Ir2 C12 2.10(3) . ? Ir2 C11 2.16(3) . ? Ir2 C13 2.17(3) . ? Ir2 C15 2.26(3) . ? Ir2 C14 2.26(3) . ? Ir2 S2 2.351(14) . ? Ir2 S1 2.371(14) . ? Ir2 Cl2 2.392(12) . ? S1 C21 1.81(4) . ? S2 C26 1.82(6) . ? C1 C2 1.393(12) . ? C1 C5 1.393(12) . ? C1 C6 1.481(13) . ? C2 C3 1.393(12) . ? C2 C7 1.481(13) . ? C3 C4 1.393(12) . ? C3 C8 1.481(13) . ? C4 C5 1.393(12) . ? C4 C9 1.481(13) . ? C5 C10 1.481(13) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.371(19) . ? C11 C15 1.371(19) . ? C11 C16 1.46(2) . ? C12 C13 1.371(19) . ? C12 C17 1.46(2) . ? C13 C14 1.371(19) . ? C13 C18 1.46(2) . ? C14 C15 1.371(19) . ? C14 C19 1.46(2) . ? C15 C20 1.46(2) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C23 1.43(5) . ? C21 C22 1.50(6) . ? C21 H21A 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.45(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.56(7) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C28 1.51(7) . ? C26 C27 1.51(7) . ? C26 H26A 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.69(9) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.66(11) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? 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 C1 Ir1 C5 38.5(4) . . ? C1 Ir1 C2 38.1(4) . . ? C5 Ir1 C2 63.4(6) . . ? C1 Ir1 C4 63.0(6) . . ? C5 Ir1 C4 37.4(4) . . ? C2 Ir1 C4 62.1(6) . . ? C1 Ir1 C3 62.7(6) . . ? C5 Ir1 C3 62.3(6) . . ? C2 Ir1 C3 37.0(4) . . ? C4 Ir1 C3 36.6(4) . . ? C1 Ir1 S1 106.8(7) . . ? C5 Ir1 S1 142.8(6) . . ? C2 Ir1 S1 97.5(7) . . ? C4 Ir1 S1 158.0(6) . . ? C3 Ir1 S1 121.8(6) . . ? C1 Ir1 S2 105.7(7) . . ? C5 Ir1 S2 96.6(6) . . ? C2 Ir1 S2 141.5(7) . . ? C4 Ir1 S2 121.9(6) . . ? C3 Ir1 S2 157.7(6) . . ? S1 Ir1 S2 78.9(5) . . ? C1 Ir1 Cl1 154.0(7) . . ? C5 Ir1 Cl1 124.1(6) . . ? C2 Ir1 Cl1 124.2(7) . . ? C4 Ir1 Cl1 92.4(6) . . ? C3 Ir1 Cl1 92.7(6) . . ? S1 Ir1 Cl1 93.1(4) . . ? S2 Ir1 Cl1 94.3(4) . . ? C12 Ir2 C11 37.5(6) . . ? C12 Ir2 C13 37.4(6) . . ? C11 Ir2 C13 61.6(9) . . ? C12 Ir2 C15 61.0(9) . . ? C11 Ir2 C15 36.1(6) . . ? C13 Ir2 C15 60.1(9) . . ? C12 Ir2 C14 61.0(9) . . ? C11 Ir2 C14 60.2(9) . . ? C13 Ir2 C14 36.0(6) . . ? C15 Ir2 C14 35.3(6) . . ? C12 Ir2 S2 100.3(10) . . ? C11 Ir2 S2 110.9(9) . . ? C13 Ir2 S2 123.8(10) . . ? C15 Ir2 S2 145.0(9) . . ? C14 Ir2 S2 159.5(9) . . ? C12 Ir2 S1 136.1(10) . . ? C11 Ir2 S1 101.0(9) . . ? C13 Ir2 S1 153.6(9) . . ? C15 Ir2 S1 94.0(8) . . ? C14 Ir2 S1 119.2(9) . . ? S2 Ir2 S1 79.7(4) . . ? C12 Ir2 Cl2 130.7(10) . . ? C11 Ir2 Cl2 153.6(9) . . ? C13 Ir2 Cl2 96.9(9) . . ? C15 Ir2 Cl2 121.3(9) . . ? C14 Ir2 Cl2 93.5(9) . . ? S2 Ir2 Cl2 93.5(5) . . ? S1 Ir2 Cl2 92.8(4) . . ? C21 S1 Ir1 109.9(15) . . ? C21 S1 Ir2 111.8(15) . . ? Ir1 S1 Ir2 100.8(6) . . ? C26 S2 Ir2 110.7(19) . . ? C26 S2 Ir1 108.0(19) . . ? Ir2 S2 Ir1 100.6(5) . . ? C2 C1 C5 108.0 . . ? C2 C1 C6 126.0 . . ? C5 C1 C6 126.0 . . ? C2 C1 Ir1 73.3(8) . . ? C5 C1 Ir1 71.9(8) . . ? C6 C1 Ir1 120.5(7) . . ? C1 C2 C3 108.0 . . ? C1 C2 C7 126.0 . . ? C3 C2 C7 126.0 . . ? C1 C2 Ir1 68.5(7) . . ? C3 C2 Ir1 74.1(7) . . ? C7 C2 Ir1 123.0(7) . . ? C4 C3 C2 108.0 . . ? C4 C3 C8 126.0 . . ? C2 C3 C8 126.0 . . ? C4 C3 Ir1 71.0(7) . . ? C2 C3 Ir1 68.9(7) . . ? C8 C3 Ir1 125.7(7) . . ? C5 C4 C3 108.0 . . ? C5 C4 C9 126.0 . . ? C3 C4 C9 126.0 . . ? C5 C4 Ir1 68.2(7) . . ? C3 C4 Ir1 72.4(7) . . ? C9 C4 Ir1 124.9(7) . . ? C4 C5 C1 108.0 . . ? C4 C5 C10 126.0 . . ? C1 C5 C10 126.0 . . ? C4 C5 Ir1 74.4(7) . . ? C1 C5 Ir1 69.6(7) . . ? C10 C5 Ir1 121.7(7) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C15 108.00(6) . . ? C12 C11 C16 126.00(10) . . ? C15 C11 C16 126.0 . . ? C12 C11 Ir2 69.0(11) . . ? C15 C11 Ir2 75.8(11) . . ? C16 C11 Ir2 120.9(10) . . ? C11 C12 C13 108.00(6) . . ? C11 C12 C17 126.00(8) . . ? C13 C12 C17 126.0 . . ? C11 C12 Ir2 73.5(12) . . ? C13 C12 Ir2 73.8(11) . . ? C17 C12 Ir2 118.6(11) . . ? C12 C13 C14 108.0 . . ? C12 C13 C18 126.00(6) . . ? C14 C13 C18 126.00(10) . . ? C12 C13 Ir2 68.8(11) . . ? C14 C13 Ir2 75.7(12) . . ? C18 C13 Ir2 121.2(11) . . ? C15 C14 C13 108.00(8) . . ? C15 C14 C19 126.0 . . ? C13 C14 C19 126.0 . . ? C15 C14 Ir2 72.2(11) . . ? C13 C14 Ir2 68.3(11) . . ? C19 C14 Ir2 125.1(10) . . ? C14 C15 C11 108.0 . . ? C14 C15 C20 126.00(10) . . ? C11 C15 C20 126.0 . . ? C14 C15 Ir2 72.5(10) . . ? C11 C15 Ir2 68.2(10) . . ? C20 C15 Ir2 124.9(10) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C23 C21 C22 115(4) . . ? C23 C21 S1 110(3) . . ? C22 C21 S1 112(3) . . ? C23 C21 H21A 106.7 . . ? C22 C21 H21A 106.7 . . ? S1 C21 H21A 106.7 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 C24 115(4) . . ? C21 C23 H23A 108.4 . . ? C24 C23 H23A 108.4 . . ? C21 C23 H23B 108.4 . . ? C24 C23 H23B 108.4 . . ? H23A C23 H23B 107.5 . . ? C23 C24 C25 118(5) . . ? C23 C24 H24A 107.9 . . ? C25 C24 H24A 107.9 . . ? C23 C24 H24B 107.9 . . ? C25 C24 H24B 107.9 . . ? H24A C24 H24B 107.2 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C28 C26 C27 107(5) . . ? C28 C26 S2 111(4) . . ? C27 C26 S2 108(4) . . ? C28 C26 H26A 110.4 . . ? C27 C26 H26A 110.4 . . ? S2 C26 H26A 110.4 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 C29 101(5) . . ? C26 C28 H28A 111.5 . . ? C29 C28 H28A 111.5 . . ? C26 C28 H28B 111.5 . . ? C29 C28 H28B 111.5 . . ? H28A C28 H28B 109.3 . . ? C30 C29 C28 105(7) . . ? C30 C29 H29A 110.8 . . ? C28 C29 H29A 110.8 . . ? C30 C29 H29B 110.8 . . ? C28 C29 H29B 110.8 . . ? H29A C29 H29B 108.9 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? 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 C1 Ir1 S1 C21 138.8(17) . . . . ? C5 Ir1 S1 C21 155.8(18) . . . . ? C2 Ir1 S1 C21 100.9(17) . . . . ? C4 Ir1 S1 C21 80(2) . . . . ? C3 Ir1 S1 C21 70.9(17) . . . . ? S2 Ir1 S1 C21 -117.9(17) . . . . ? Cl1 Ir1 S1 C21 -24.2(17) . . . . ? C1 Ir1 S1 Ir2 -103.2(7) . . . . ? C5 Ir1 S1 Ir2 -86.1(11) . . . . ? C2 Ir1 S1 Ir2 -141.1(7) . . . . ? C4 Ir1 S1 Ir2 -161.9(14) . . . . ? C3 Ir1 S1 Ir2 -171.0(6) . . . . ? S2 Ir1 S1 Ir2 0.1(4) . . . . ? Cl1 Ir1 S1 Ir2 93.9(4) . . . . ? C12 Ir2 S1 C21 -149(2) . . . . ? C11 Ir2 S1 C21 -133.9(19) . . . . ? C13 Ir2 S1 C21 -88(3) . . . . ? C15 Ir2 S1 C21 -98.2(19) . . . . ? C14 Ir2 S1 C21 -72.0(19) . . . . ? S2 Ir2 S1 C21 116.6(17) . . . . ? Cl2 Ir2 S1 C21 23.5(17) . . . . ? C12 Ir2 S1 Ir1 94.1(13) . . . . ? C11 Ir2 S1 Ir1 109.4(9) . . . . ? C13 Ir2 S1 Ir1 155(2) . . . . ? C15 Ir2 S1 Ir1 145.1(9) . . . . ? C14 Ir2 S1 Ir1 171.3(9) . . . . ? S2 Ir2 S1 Ir1 -0.1(4) . . . . ? Cl2 Ir2 S1 Ir1 -93.2(5) . . . . ? C12 Ir2 S2 C26 111(2) . . . . ? C11 Ir2 S2 C26 148(2) . . . . ? C13 Ir2 S2 C26 79(2) . . . . ? C15 Ir2 S2 C26 164(2) . . . . ? C14 Ir2 S2 C26 88(3) . . . . ? S1 Ir2 S2 C26 -114(2) . . . . ? Cl2 Ir2 S2 C26 -22(2) . . . . ? C12 Ir2 S2 Ir1 -135.3(10) . . . . ? C11 Ir2 S2 Ir1 -97.9(10) . . . . ? C13 Ir2 S2 Ir1 -167.0(11) . . . . ? C15 Ir2 S2 Ir1 -82.1(14) . . . . ? C14 Ir2 S2 Ir1 -158(2) . . . . ? S1 Ir2 S2 Ir1 0.1(4) . . . . ? Cl2 Ir2 S2 Ir1 92.3(5) . . . . ? C1 Ir1 S2 C26 -140(2) . . . . ? C5 Ir1 S2 C26 -101(2) . . . . ? C2 Ir1 S2 C26 -156(2) . . . . ? C4 Ir1 S2 C26 -72(2) . . . . ? C3 Ir1 S2 C26 -84(3) . . . . ? S1 Ir1 S2 C26 116(2) . . . . ? Cl1 Ir1 S2 C26 24(2) . . . . ? C1 Ir1 S2 Ir2 104.4(7) . . . . ? C5 Ir1 S2 Ir2 142.5(7) . . . . ? C2 Ir1 S2 Ir2 88.0(11) . . . . ? C4 Ir1 S2 Ir2 172.1(6) . . . . ? C3 Ir1 S2 Ir2 159.7(14) . . . . ? S1 Ir1 S2 Ir2 -0.1(4) . . . . ? Cl1 Ir1 S2 Ir2 -92.4(5) . . . . ? C5 Ir1 C1 C2 115.9(4) . . . . ? C4 Ir1 C1 C2 78.3(4) . . . . ? C3 Ir1 C1 C2 37.0(3) . . . . ? S1 Ir1 C1 C2 -80.6(6) . . . . ? S2 Ir1 C1 C2 -163.5(6) . . . . ? Cl1 Ir1 C1 C2 57.5(17) . . . . ? C2 Ir1 C1 C5 -115.9(4) . . . . ? C4 Ir1 C1 C5 -37.6(3) . . . . ? C3 Ir1 C1 C5 -78.9(4) . . . . ? S1 Ir1 C1 C5 163.4(6) . . . . ? S2 Ir1 C1 C5 80.6(6) . . . . ? Cl1 Ir1 C1 C5 -58.4(17) . . . . ? C5 Ir1 C1 C6 -121.7(4) . . . . ? C2 Ir1 C1 C6 122.4(4) . . . . ? C4 Ir1 C1 C6 -159.26(16) . . . . ? C3 Ir1 C1 C6 159.41(13) . . . . ? S1 Ir1 C1 C6 41.8(6) . . . . ? S2 Ir1 C1 C6 -41.1(6) . . . . ? Cl1 Ir1 C1 C6 179.9(16) . . . . ? C5 C1 C2 C3 0.0 . . . . ? C6 C1 C2 C3 180.0 . . . . ? Ir1 C1 C2 C3 -64.1(8) . . . . ? C5 C1 C2 C7 -180.0 . . . . ? C6 C1 C2 C7 0.0 . . . . ? Ir1 C1 C2 C7 116.0(8) . . . . ? C5 C1 C2 Ir1 64.0(8) . . . . ? C6 C1 C2 Ir1 -115.9(7) . . . . ? C5 Ir1 C2 C1 -38.7(3) . . . . ? C4 Ir1 C2 C1 -81.0(5) . . . . ? C3 Ir1 C2 C1 -117.2(4) . . . . ? S1 Ir1 C2 C1 107.7(6) . . . . ? S2 Ir1 C2 C1 26.1(9) . . . . ? Cl1 Ir1 C2 C1 -153.5(9) . . . . ? C1 Ir1 C2 C3 117.2(4) . . . . ? C5 Ir1 C2 C3 78.5(5) . . . . ? C4 Ir1 C2 C3 36.2(3) . . . . ? S1 Ir1 C2 C3 -135.1(6) . . . . ? S2 Ir1 C2 C3 143.3(11) . . . . ? Cl1 Ir1 C2 C3 -36.2(7) . . . . ? C1 Ir1 C2 C7 -119.9(4) . . . . ? C5 Ir1 C2 C7 -158.61(17) . . . . ? C4 Ir1 C2 C7 159.12(16) . . . . ? C3 Ir1 C2 C7 122.9(4) . . . . ? S1 Ir1 C2 C7 -12.2(6) . . . . ? S2 Ir1 C2 C7 -93.8(10) . . . . ? Cl1 Ir1 C2 C7 86.7(8) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C7 C2 C3 C4 180.0 . . . . ? Ir1 C2 C3 C4 -60.5(8) . . . . ? C1 C2 C3 C8 180.0 . . . . ? C7 C2 C3 C8 0.0 . . . . ? Ir1 C2 C3 C8 119.5(8) . . . . ? C1 C2 C3 Ir1 60.5(7) . . . . ? C7 C2 C3 Ir1 -119.5(7) . . . . ? C1 Ir1 C3 C4 80.7(5) . . . . ? C5 Ir1 C3 C4 37.1(3) . . . . ? C2 Ir1 C3 C4 118.9(4) . . . . ? S1 Ir1 C3 C4 174.3(7) . . . . ? S2 Ir1 C3 C4 17.8(16) . . . . ? Cl1 Ir1 C3 C4 -90.4(6) . . . . ? C1 Ir1 C3 C2 -38.2(3) . . . . ? C5 Ir1 C3 C2 -81.7(5) . . . . ? C4 Ir1 C3 C2 -118.9(4) . . . . ? S1 Ir1 C3 C2 55.4(7) . . . . ? S2 Ir1 C3 C2 -101.1(17) . . . . ? Cl1 Ir1 C3 C2 150.7(7) . . . . ? C1 Ir1 C3 C8 -158.09(18) . . . . ? C5 Ir1 C3 C8 158.32(18) . . . . ? C2 Ir1 C3 C8 -119.9(4) . . . . ? C4 Ir1 C3 C8 121.2(4) . . . . ? S1 Ir1 C3 C8 -64.5(7) . . . . ? S2 Ir1 C3 C8 139.0(16) . . . . ? Cl1 Ir1 C3 C8 30.8(7) . . . . ? C2 C3 C4 C5 0.0 . . . . ? C8 C3 C4 C5 180.0 . . . . ? Ir1 C3 C4 C5 -59.2(7) . . . . ? C2 C3 C4 C9 180.0 . . . . ? C8 C3 C4 C9 0.0 . . . . ? Ir1 C3 C4 C9 120.8(7) . . . . ? C2 C3 C4 Ir1 59.2(7) . . . . ? C8 C3 C4 Ir1 -120.8(7) . . . . ? C1 Ir1 C4 C5 38.6(3) . . . . ? C2 Ir1 C4 C5 81.8(5) . . . . ? C3 Ir1 C4 C5 118.4(4) . . . . ? S1 Ir1 C4 C5 105.3(17) . . . . ? S2 Ir1 C4 C5 -53.8(7) . . . . ? Cl1 Ir1 C4 C5 -150.3(7) . . . . ? C1 Ir1 C4 C3 -79.8(5) . . . . ? C5 Ir1 C4 C3 -118.4(4) . . . . ? C2 Ir1 C4 C3 -36.6(3) . . . . ? S1 Ir1 C4 C3 -13.1(16) . . . . ? S2 Ir1 C4 C3 -172.2(7) . . . . ? Cl1 Ir1 C4 C3 91.3(6) . . . . ? C1 Ir1 C4 C9 158.20(18) . . . . ? C5 Ir1 C4 C9 119.6(4) . . . . ? C2 Ir1 C4 C9 -158.63(17) . . . . ? C3 Ir1 C4 C9 -122.0(4) . . . . ? S1 Ir1 C4 C9 -135.1(15) . . . . ? S2 Ir1 C4 C9 65.8(8) . . . . ? Cl1 Ir1 C4 C9 -30.8(7) . . . . ? C3 C4 C5 C1 0.0 . . . . ? C9 C4 C5 C1 180.0 . . . . ? Ir1 C4 C5 C1 -61.9(8) . . . . ? C3 C4 C5 C10 180.0 . . . . ? C9 C4 C5 C10 0.0 . . . . ? Ir1 C4 C5 C10 118.1(8) . . . . ? C3 C4 C5 Ir1 61.9(8) . . . . ? C9 C4 C5 Ir1 -118.1(7) . . . . ? C2 C1 C5 C4 0.0 . . . . ? C6 C1 C5 C4 180.0 . . . . ? Ir1 C1 C5 C4 65.0(8) . . . . ? C2 C1 C5 C10 -180.0 . . . . ? C6 C1 C5 C10 0.0 . . . . ? Ir1 C1 C5 C10 -115.0(8) . . . . ? C2 C1 C5 Ir1 -64.9(8) . . . . ? C6 C1 C5 Ir1 115.0(8) . . . . ? C1 Ir1 C5 C4 -116.5(4) . . . . ? C2 Ir1 C5 C4 -78.1(4) . . . . ? C3 Ir1 C5 C4 -36.4(3) . . . . ? S1 Ir1 C5 C4 -143.4(11) . . . . ? S2 Ir1 C5 C4 136.4(6) . . . . ? Cl1 Ir1 C5 C4 36.7(7) . . . . ? C2 Ir1 C5 C1 38.4(3) . . . . ? C4 Ir1 C5 C1 116.5(4) . . . . ? C3 Ir1 C5 C1 80.2(4) . . . . ? S1 Ir1 C5 C1 -26.8(10) . . . . ? S2 Ir1 C5 C1 -107.1(6) . . . . ? Cl1 Ir1 C5 C1 153.2(9) . . . . ? C1 Ir1 C5 C10 120.5(4) . . . . ? C2 Ir1 C5 C10 158.89(16) . . . . ? C4 Ir1 C5 C10 -123.0(4) . . . . ? C3 Ir1 C5 C10 -159.34(16) . . . . ? S1 Ir1 C5 C10 93.6(10) . . . . ? S2 Ir1 C5 C10 13.4(6) . . . . ? Cl1 Ir1 C5 C10 -86.3(8) . . . . ? C13 Ir2 C11 C12 38.7(4) . . . . ? C15 Ir2 C11 C12 116.0(6) . . . . ? C14 Ir2 C11 C12 80.1(7) . . . . ? S2 Ir2 C11 C12 -79.4(9) . . . . ? S1 Ir2 C11 C12 -162.4(10) . . . . ? Cl2 Ir2 C11 C12 77(2) . . . . ? C12 Ir2 C11 C15 -116.0(6) . . . . ? C13 Ir2 C11 C15 -77.3(6) . . . . ? C14 Ir2 C11 C15 -35.9(4) . . . . ? S2 Ir2 C11 C15 164.6(9) . . . . ? S1 Ir2 C11 C15 81.5(8) . . . . ? Cl2 Ir2 C11 C15 -39(2) . . . . ? C12 Ir2 C11 C16 120.3(6) . . . . ? C13 Ir2 C11 C16 159.0(2) . . . . ? C15 Ir2 C11 C16 -123.7(6) . . . . ? C14 Ir2 C11 C16 -159.6(2) . . . . ? S2 Ir2 C11 C16 40.9(10) . . . . ? S1 Ir2 C11 C16 -42.2(9) . . . . ? Cl2 Ir2 C11 C16 -162(2) . . . . ? C15 C11 C12 C13 0.0 . . . . ? C16 C11 C12 C13 180.0 . . . . ? Ir2 C11 C12 C13 -66.3(12) . . . . ? C15 C11 C12 C17 180.0 . . . . ? C16 C11 C12 C17 0.0 . . . . ? Ir2 C11 C12 C17 113.7(12) . . . . ? C15 C11 C12 Ir2 66.3(12) . . . . ? C16 C11 C12 Ir2 -113.7(12) . . . . ? C13 Ir2 C12 C11 -114.9(6) . . . . ? C15 Ir2 C12 C11 -37.2(4) . . . . ? C14 Ir2 C12 C11 -77.8(6) . . . . ? S2 Ir2 C12 C11 111.1(9) . . . . ? S1 Ir2 C12 C11 25.3(13) . . . . ? Cl2 Ir2 C12 C11 -145.1(13) . . . . ? C11 Ir2 C12 C13 114.9(6) . . . . ? C15 Ir2 C12 C13 77.7(6) . . . . ? C14 Ir2 C12 C13 37.1(4) . . . . ? S2 Ir2 C12 C13 -134.0(9) . . . . ? S1 Ir2 C12 C13 140.2(15) . . . . ? Cl2 Ir2 C12 C13 -30.2(11) . . . . ? C11 Ir2 C12 C17 -122.5(5) . . . . ? C13 Ir2 C12 C17 122.6(5) . . . . ? C15 Ir2 C12 C17 -159.7(2) . . . . ? C14 Ir2 C12 C17 159.7(2) . . . . ? S2 Ir2 C12 C17 -11.4(9) . . . . ? S1 Ir2 C12 C17 -97.2(13) . . . . ? Cl2 Ir2 C12 C17 92.4(12) . . . . ? C11 C12 C13 C14 0.0 . . . . ? C17 C12 C13 C14 180.0 . . . . ? Ir2 C12 C13 C14 -66.1(12) . . . . ? C11 C12 C13 C18 -180.0 . . . . ? C17 C12 C13 C18 0.0 . . . . ? Ir2 C12 C13 C18 113.9(12) . . . . ? C11 C12 C13 Ir2 66.1(12) . . . . ? C17 C12 C13 Ir2 -113.9(12) . . . . ? C11 Ir2 C13 C12 -38.8(4) . . . . ? C15 Ir2 C13 C12 -80.3(6) . . . . ? C14 Ir2 C13 C12 -116.2(6) . . . . ? S2 Ir2 C13 C12 58.4(9) . . . . ? S1 Ir2 C13 C12 -92(2) . . . . ? Cl2 Ir2 C13 C12 157.4(10) . . . . ? C12 Ir2 C13 C14 116.2(6) . . . . ? C11 Ir2 C13 C14 77.4(7) . . . . ? C15 Ir2 C13 C14 35.9(4) . . . . ? S2 Ir2 C13 C14 174.6(10) . . . . ? S1 Ir2 C13 C14 24(2) . . . . ? Cl2 Ir2 C13 C14 -86.4(9) . . . . ? C12 Ir2 C13 C18 -120.1(6) . . . . ? C11 Ir2 C13 C18 -158.9(2) . . . . ? C15 Ir2 C13 C18 159.6(2) . . . . ? C14 Ir2 C13 C18 123.7(6) . . . . ? S2 Ir2 C13 C18 -61.7(10) . . . . ? S1 Ir2 C13 C18 148(2) . . . . ? Cl2 Ir2 C13 C18 37.3(9) . . . . ? C12 C13 C14 C15 0.0 . . . . ? C18 C13 C14 C15 180.0 . . . . ? Ir2 C13 C14 C15 -61.6(11) . . . . ? C12 C13 C14 C19 180.0 . . . . ? C18 C13 C14 C19 0.0 . . . . ? Ir2 C13 C14 C19 118.4(11) . . . . ? C12 C13 C14 Ir2 61.6(11) . . . . ? C18 C13 C14 Ir2 -118.4(11) . . . . ? C12 Ir2 C14 C15 79.9(7) . . . . ? C11 Ir2 C14 C15 36.7(5) . . . . ? C13 Ir2 C14 C15 118.5(6) . . . . ? S2 Ir2 C14 C15 106(3) . . . . ? S1 Ir2 C14 C15 -49.4(10) . . . . ? Cl2 Ir2 C14 C15 -144.5(9) . . . . ? C12 Ir2 C14 C13 -38.6(5) . . . . ? C11 Ir2 C14 C13 -81.8(7) . . . . ? C15 Ir2 C14 C13 -118.5(6) . . . . ? S2 Ir2 C14 C13 -13(2) . . . . ? S1 Ir2 C14 C13 -167.9(11) . . . . ? Cl2 Ir2 C14 C13 97.0(10) . . . . ? C12 Ir2 C14 C19 -158.1(3) . . . . ? C11 Ir2 C14 C19 158.6(3) . . . . ? C13 Ir2 C14 C19 -119.6(7) . . . . ? C15 Ir2 C14 C19 121.9(7) . . . . ? S2 Ir2 C14 C19 -132(2) . . . . ? S1 Ir2 C14 C19 72.5(11) . . . . ? Cl2 Ir2 C14 C19 -22.6(10) . . . . ? C13 C14 C15 C11 0.0 . . . . ? C19 C14 C15 C11 180.0 . . . . ? Ir2 C14 C15 C11 -59.2(11) . . . . ? C13 C14 C15 C20 180.0 . . . . ? C19 C14 C15 C20 0.0 . . . . ? Ir2 C14 C15 C20 120.8(11) . . . . ? C13 C14 C15 Ir2 59.2(11) . . . . ? C19 C14 C15 Ir2 -120.8(11) . . . . ? C12 C11 C15 C14 0.0 . . . . ? C16 C11 C15 C14 180.0 . . . . ? Ir2 C11 C15 C14 61.9(11) . . . . ? C12 C11 C15 C20 -180.0 . . . . ? C16 C11 C15 C20 0.0 . . . . ? Ir2 C11 C15 C20 -118.1(11) . . . . ? C12 C11 C15 Ir2 -61.9(11) . . . . ? C16 C11 C15 Ir2 118.1(11) . . . . ? C12 Ir2 C15 C14 -79.7(7) . . . . ? C11 Ir2 C15 C14 -118.4(6) . . . . ? C13 Ir2 C15 C14 -36.5(4) . . . . ? S2 Ir2 C15 C14 -144.0(16) . . . . ? S1 Ir2 C15 C14 138.3(9) . . . . ? Cl2 Ir2 C15 C14 42.7(10) . . . . ? C12 Ir2 C15 C11 38.7(5) . . . . ? C13 Ir2 C15 C11 81.8(7) . . . . ? C14 Ir2 C15 C11 118.4(6) . . . . ? S2 Ir2 C15 C11 -25.6(14) . . . . ? S1 Ir2 C15 C11 -103.3(9) . . . . ? Cl2 Ir2 C15 C11 161.1(11) . . . . ? C12 Ir2 C15 C20 158.2(3) . . . . ? C11 Ir2 C15 C20 119.5(6) . . . . ? C13 Ir2 C15 C20 -158.7(3) . . . . ? C14 Ir2 C15 C20 -122.1(6) . . . . ? S2 Ir2 C15 C20 93.9(15) . . . . ? S1 Ir2 C15 C20 16.2(10) . . . . ? Cl2 Ir2 C15 C20 -79.4(11) . . . . ? Ir1 S1 C21 C23 -62(4) . . . . ? Ir2 S1 C21 C23 -173(3) . . . . ? Ir1 S1 C21 C22 169(3) . . . . ? Ir2 S1 C21 C22 58(4) . . . . ? C22 C21 C23 C24 -67(6) . . . . ? S1 C21 C23 C24 166(4) . . . . ? C21 C23 C24 C25 -173(5) . . . . ? Ir2 S2 C26 C28 173(4) . . . . ? Ir1 S2 C26 C28 64(4) . . . . ? Ir2 S2 C26 C27 -70(4) . . . . ? Ir1 S2 C26 C27 -179(4) . . . . ? C27 C26 C28 C29 73(6) . . . . ? S2 C26 C28 C29 -169(4) . . . . ? C26 C28 C29 C30 172(6) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.12 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.948 _refine_diff_density_min -2.922 _refine_diff_density_rms 0.323 #===end data_jonmg06 _publ_contact_author_name 'William D. Jones' _publ_contact_author_address 'Department of Chemistry, University of Rochester, Rochester, New York 14627' _publ_contact_author_email 'jones@chem.rochester.edu' _publ_requested_journal 'Organometallics' _publ_section_title ; Carbon-Sulfur Bond Cleavage of Methyl Substituted Thiophenes ; loop_ _publ_author_name 'Matthew R. Grochowski' 'William W. Brennessel' 'William D. Jones*' _publ_author_address ; Department of Chemistry, University of Rochester, Rochester, NY 14627; ; _publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Bruker (2000). SHELXTL V6.14, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). SAINT V7.34A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). APEX2 V2.1-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (2007). SADABS V2007/2, University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97, University of G\"ottingen, Germany. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; [Cp*IrCl]2(mu-H)(mu-n-pentyl), 5 ; _chemical_name_common jonmg06 _chemical_melting_point ? _chemical_formula_moiety 'C25 H42 Cl2 Ir2 S' _chemical_formula_sum 'C25 H42 Cl2 Ir2 S' _chemical_formula_weight 829.95 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 'P 1 21/c 1' 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 9.3884(14) _cell_length_b 15.392(2) _cell_length_c 19.126(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.886(2) _cell_angle_gamma 90.00 _cell_volume 2753.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 3930 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 33.15 _exptl_crystal_description needle _exptl_crystal_colour red-orange _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.002 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584 _exptl_absorpt_coefficient_mu 9.936 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.0911 _exptl_absorpt_correction_T_max 0.5571 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _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 SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48913 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 32.58 _reflns_number_total 9961 _reflns_number_gt 8125 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material 'SHELXTL (Bruker, 2000)' _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. The bridging hydrogen atom was NOT found from the difference Fourier map. It was placed and refined relative to an iridium atom. ; _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^)+(0.0174P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9961 _refine_ls_number_parameters 282 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_ref 0.0474 _refine_ls_wR_factor_gt 0.0442 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.003 _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 Ir1 Ir 0.147802(10) -0.100040(7) 0.727443(5) 0.01136(3) Uani 1 1 d . . . Ir2 Ir 0.220796(10) 0.022255(7) 0.839618(5) 0.01058(3) Uani 1 1 d . . . H1 H 0.1885 -0.0807 0.8135 0.016 Uiso 1 1 d R . . Cl1 Cl 0.39582(7) -0.11201(5) 0.70524(4) 0.01833(14) Uani 1 1 d . . . Cl2 Cl -0.02817(7) 0.02950(5) 0.86081(4) 0.01664(13) Uani 1 1 d . . . S1 S 0.14611(7) 0.05257(5) 0.72192(3) 0.01250(12) Uani 1 1 d . . . C1 C -0.0032(3) -0.14409(19) 0.64101(15) 0.0159(5) Uani 1 1 d . . . C2 C -0.0774(3) -0.12568(19) 0.70305(16) 0.0173(6) Uani 1 1 d . . . C3 C -0.0240(3) -0.18347(19) 0.75762(15) 0.0160(6) Uani 1 1 d . . . C4 C 0.0866(3) -0.23630(19) 0.73185(15) 0.0145(5) Uani 1 1 d . . . C5 C 0.0967(3) -0.21221(18) 0.65942(14) 0.0144(5) Uani 1 1 d . . . C6 C -0.0337(3) -0.1035(2) 0.57001(16) 0.0241(7) Uani 1 1 d . . . H6A H -0.1113 -0.1352 0.5437 0.036 Uiso 1 1 calc R . . H6B H 0.0524 -0.1060 0.5445 0.036 Uiso 1 1 calc R . . H6C H -0.0620 -0.0427 0.5755 0.036 Uiso 1 1 calc R . . C7 C -0.2008(3) -0.0636(2) 0.70508(18) 0.0246(7) Uani 1 1 d . . . H7A H -0.2896 -0.0930 0.6880 0.037 Uiso 1 1 calc R . . H7B H -0.1854 -0.0134 0.6752 0.037 Uiso 1 1 calc R . . H7C H -0.2079 -0.0441 0.7534 0.037 Uiso 1 1 calc R . . C8 C -0.0785(3) -0.1910(2) 0.82892(17) 0.0249(7) Uani 1 1 d . . . H8A H -0.1632 -0.2284 0.8261 0.037 Uiso 1 1 calc R . . H8B H -0.1037 -0.1332 0.8455 0.037 Uiso 1 1 calc R . . H8C H -0.0040 -0.2164 0.8618 0.037 Uiso 1 1 calc R . . C9 C 0.1722(3) -0.30612(19) 0.77055(16) 0.0203(6) Uani 1 1 d . . . H9A H 0.1412 -0.3631 0.7521 0.031 Uiso 1 1 calc R . . H9B H 0.1575 -0.3030 0.8206 0.031 Uiso 1 1 calc R . . H9C H 0.2738 -0.2979 0.7642 0.031 Uiso 1 1 calc R . . C10 C 0.1929(3) -0.2550(2) 0.61079(16) 0.0194(6) Uani 1 1 d . . . H10A H 0.1587 -0.3140 0.6000 0.029 Uiso 1 1 calc R . . H10B H 0.2905 -0.2576 0.6334 0.029 Uiso 1 1 calc R . . H10C H 0.1923 -0.2213 0.5673 0.029 Uiso 1 1 calc R . . C11 C 0.3582(3) 0.12736(18) 0.88365(15) 0.0146(5) Uani 1 1 d . . . C12 C 0.2777(3) 0.09145(19) 0.93739(15) 0.0160(6) Uani 1 1 d . . . C13 C 0.3138(3) 0.0003(2) 0.94625(15) 0.0158(6) Uani 1 1 d . . . C14 C 0.4178(3) -0.01944(19) 0.89791(15) 0.0149(5) Uani 1 1 d . . . C15 C 0.4446(3) 0.05807(19) 0.85841(14) 0.0128(5) Uani 1 1 d . . . C16 C 0.3581(3) 0.2204(2) 0.86193(18) 0.0235(7) Uani 1 1 d . . . H16A H 0.4293 0.2524 0.8923 0.035 Uiso 1 1 calc R . . H16B H 0.2632 0.2455 0.8661 0.035 Uiso 1 1 calc R . . H16C H 0.3818 0.2246 0.8131 0.035 Uiso 1 1 calc R . . C17 C 0.1764(3) 0.1420(2) 0.97828(16) 0.0225(6) Uani 1 1 d . . . H17A H 0.2309 0.1799 1.0119 0.034 Uiso 1 1 calc R . . H17B H 0.1184 0.1017 1.0036 0.034 Uiso 1 1 calc R . . H17C H 0.1138 0.1774 0.9461 0.034 Uiso 1 1 calc R . . C18 C 0.2587(3) -0.0612(2) 0.99815(16) 0.0241(7) Uani 1 1 d . . . H18A H 0.3280 -0.0656 1.0393 0.036 Uiso 1 1 calc R . . H18B H 0.2444 -0.1186 0.9765 0.036 Uiso 1 1 calc R . . H18C H 0.1674 -0.0396 1.0126 0.036 Uiso 1 1 calc R . . C19 C 0.4924(3) -0.1044(2) 0.89104(17) 0.0227(6) Uani 1 1 d . . . H19A H 0.5898 -0.1005 0.9137 0.034 Uiso 1 1 calc R . . H19B H 0.4962 -0.1184 0.8412 0.034 Uiso 1 1 calc R . . H19C H 0.4401 -0.1501 0.9137 0.034 Uiso 1 1 calc R . . C20 C 0.5596(3) 0.0668(2) 0.80928(16) 0.0206(6) Uani 1 1 d . . . H20A H 0.6531 0.0683 0.8363 0.031 Uiso 1 1 calc R . . H20B H 0.5453 0.1206 0.7822 0.031 Uiso 1 1 calc R . . H20C H 0.5557 0.0171 0.7772 0.031 Uiso 1 1 calc R . . C21 C 0.2978(3) 0.0926(2) 0.67872(15) 0.0166(6) Uani 1 1 d . . . H21A H 0.3176 0.1535 0.6931 0.020 Uiso 1 1 calc R . . H21B H 0.3833 0.0575 0.6937 0.020 Uiso 1 1 calc R . . C22 C 0.2702(3) 0.0883(2) 0.59933(15) 0.0224(7) Uani 1 1 d . . . H22A H 0.1799 0.1191 0.5849 0.027 Uiso 1 1 calc R . . H22B H 0.2582 0.0268 0.5849 0.027 Uiso 1 1 calc R . . C23 C 0.3922(3) 0.1289(2) 0.56129(17) 0.0262(7) Uani 1 1 d . . . H23A H 0.3670 0.1255 0.5100 0.031 Uiso 1 1 calc R . . H23B H 0.4006 0.1911 0.5741 0.031 Uiso 1 1 calc R . . C24 C 0.5372(3) 0.0852(2) 0.57834(17) 0.0253(7) Uani 1 1 d . . . H24A H 0.5675 0.0933 0.6288 0.030 Uiso 1 1 calc R . . H24B H 0.5278 0.0221 0.5693 0.030 Uiso 1 1 calc R . . C25 C 0.6510(4) 0.1224(3) 0.53472(19) 0.0341(9) Uani 1 1 d . . . H25A H 0.7426 0.0937 0.5477 0.051 Uiso 1 1 calc R . . H25B H 0.6606 0.1849 0.5435 0.051 Uiso 1 1 calc R . . H25C H 0.6231 0.1125 0.4848 0.051 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 0.00814(5) 0.01257(5) 0.01350(5) -0.00183(4) 0.00155(3) 0.00001(4) Ir2 0.00827(5) 0.01217(5) 0.01141(5) -0.00022(4) 0.00137(3) -0.00016(4) Cl1 0.0091(3) 0.0213(4) 0.0249(4) -0.0064(3) 0.0035(2) -0.0001(2) Cl2 0.0102(3) 0.0215(3) 0.0187(3) -0.0033(3) 0.0037(2) 0.0003(2) S1 0.0113(3) 0.0133(3) 0.0129(3) 0.0008(2) 0.0011(2) 0.0006(2) C1 0.0120(12) 0.0167(14) 0.0183(14) -0.0040(11) -0.0031(10) -0.0021(11) C2 0.0097(12) 0.0157(14) 0.0263(16) -0.0041(11) 0.0000(11) -0.0012(10) C3 0.0122(12) 0.0174(14) 0.0194(14) -0.0032(11) 0.0065(10) -0.0058(11) C4 0.0112(12) 0.0159(14) 0.0166(13) -0.0035(11) 0.0027(10) -0.0023(10) C5 0.0138(13) 0.0149(14) 0.0145(13) -0.0045(10) 0.0009(10) -0.0019(10) C6 0.0240(16) 0.0243(17) 0.0224(16) 0.0017(13) -0.0071(12) -0.0020(13) C7 0.0121(13) 0.0246(17) 0.0364(19) -0.0115(14) -0.0013(12) 0.0035(12) C8 0.0263(16) 0.0223(16) 0.0282(17) -0.0045(13) 0.0151(13) -0.0069(13) C9 0.0225(15) 0.0148(14) 0.0240(16) 0.0022(12) 0.0036(12) 0.0007(12) C10 0.0202(14) 0.0179(15) 0.0208(15) -0.0034(12) 0.0061(11) 0.0018(11) C11 0.0119(12) 0.0136(13) 0.0179(14) -0.0013(11) -0.0015(10) -0.0026(10) C12 0.0123(12) 0.0197(15) 0.0156(13) -0.0060(11) -0.0011(10) -0.0009(11) C13 0.0116(12) 0.0226(15) 0.0128(13) 0.0013(11) -0.0016(10) -0.0010(11) C14 0.0106(12) 0.0185(14) 0.0147(13) 0.0007(11) -0.0036(10) -0.0016(10) C15 0.0091(11) 0.0163(14) 0.0128(13) 0.0001(10) 0.0004(9) 0.0004(10) C16 0.0214(15) 0.0168(15) 0.0313(18) -0.0035(13) -0.0023(13) -0.0025(12) C17 0.0175(14) 0.0304(18) 0.0197(15) -0.0094(13) 0.0014(11) 0.0014(13) C18 0.0235(16) 0.0333(19) 0.0153(15) 0.0044(13) 0.0014(12) -0.0090(14) C19 0.0208(15) 0.0201(16) 0.0263(17) 0.0011(13) -0.0023(12) 0.0046(12) C20 0.0109(13) 0.0298(17) 0.0212(15) 0.0017(13) 0.0014(11) -0.0032(12) C21 0.0153(13) 0.0185(14) 0.0163(14) 0.0021(11) 0.0028(10) -0.0037(11) C22 0.0163(14) 0.0348(19) 0.0163(15) 0.0042(13) 0.0015(11) -0.0016(13) C23 0.0240(16) 0.037(2) 0.0184(15) 0.0100(14) 0.0056(12) -0.0032(14) C24 0.0203(15) 0.0320(19) 0.0243(16) 0.0024(14) 0.0070(12) -0.0008(13) C25 0.0265(17) 0.045(2) 0.033(2) 0.0010(17) 0.0146(15) -0.0068(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C2 2.162(3) . ? Ir1 C3 2.177(3) . ? Ir1 C4 2.178(3) . ? Ir1 C5 2.190(3) . ? Ir1 C1 2.192(3) . ? Ir1 S1 2.3514(8) . ? Ir1 Cl1 2.4093(7) . ? Ir1 Ir2 2.8923(3) . ? Ir1 H1 1.6835 . ? Ir2 C15 2.172(3) . ? Ir2 C14 2.173(3) . ? Ir2 C13 2.175(3) . ? Ir2 C12 2.179(3) . ? Ir2 C11 2.192(3) . ? Ir2 S1 2.3469(7) . ? Ir2 Cl2 2.4086(7) . ? Ir2 H1 1.6819 . ? S1 C21 1.814(3) . ? C1 C5 1.431(4) . ? C1 C2 1.454(4) . ? C1 C6 1.500(4) . ? C2 C3 1.429(4) . ? C2 C7 1.505(4) . ? C3 C4 1.439(4) . ? C3 C8 1.501(4) . ? C4 C5 1.445(4) . ? C4 C9 1.499(4) . ? C5 C10 1.503(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.437(4) . ? C11 C15 1.448(4) . ? C11 C16 1.492(4) . ? C12 C13 1.450(4) . ? C12 C17 1.499(4) . ? C13 C14 1.433(4) . ? C13 C18 1.496(4) . ? C14 C15 1.446(4) . ? C14 C19 1.495(4) . ? C15 C20 1.496(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.520(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.541(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.527(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.522(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? 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 C2 Ir1 C3 38.46(11) . . ? C2 Ir1 C4 64.94(11) . . ? C3 Ir1 C4 38.57(10) . . ? C2 Ir1 C5 64.35(11) . . ? C3 Ir1 C5 64.08(10) . . ? C4 Ir1 C5 38.63(10) . . ? C2 Ir1 C1 39.00(11) . . ? C3 Ir1 C1 64.62(11) . . ? C4 Ir1 C1 64.88(11) . . ? C5 Ir1 C1 38.11(10) . . ? C2 Ir1 S1 99.78(8) . . ? C3 Ir1 S1 126.78(8) . . ? C4 Ir1 S1 164.35(7) . . ? C5 Ir1 S1 139.50(8) . . ? C1 Ir1 S1 105.88(8) . . ? C2 Ir1 Cl1 152.86(8) . . ? C3 Ir1 Cl1 138.62(8) . . ? C4 Ir1 Cl1 101.25(7) . . ? C5 Ir1 Cl1 90.07(7) . . ? C1 Ir1 Cl1 114.60(8) . . ? S1 Ir1 Cl1 94.09(2) . . ? C2 Ir1 Ir2 116.39(8) . . ? C3 Ir1 Ir2 108.74(7) . . ? C4 Ir1 Ir2 130.13(7) . . ? C5 Ir1 Ir2 168.44(7) . . ? C1 Ir1 Ir2 149.09(8) . . ? S1 Ir1 Ir2 51.934(18) . . ? Cl1 Ir1 Ir2 90.517(18) . . ? C2 Ir1 H1 112.3 . . ? C3 Ir1 H1 87.5 . . ? C4 Ir1 H1 99.8 . . ? C5 Ir1 H1 137.7 . . ? C1 Ir1 H1 150.5 . . ? S1 Ir1 H1 82.4 . . ? Cl1 Ir1 H1 92.5 . . ? Ir2 Ir1 H1 30.7 . . ? C15 Ir2 C14 38.86(10) . . ? C15 Ir2 C13 65.10(10) . . ? C14 Ir2 C13 38.48(10) . . ? C15 Ir2 C12 64.59(10) . . ? C14 Ir2 C12 64.42(11) . . ? C13 Ir2 C12 38.90(11) . . ? C15 Ir2 C11 38.74(10) . . ? C14 Ir2 C11 64.77(10) . . ? C13 Ir2 C11 65.06(11) . . ? C12 Ir2 C11 38.38(11) . . ? C15 Ir2 S1 108.30(7) . . ? C14 Ir2 S1 136.25(8) . . ? C13 Ir2 S1 173.39(8) . . ? C12 Ir2 S1 139.24(8) . . ? C11 Ir2 S1 109.86(8) . . ? C15 Ir2 Cl2 154.05(8) . . ? C14 Ir2 Cl2 136.30(8) . . ? C13 Ir2 Cl2 99.63(8) . . ? C12 Ir2 Cl2 90.20(7) . . ? C11 Ir2 Cl2 116.67(8) . . ? S1 Ir2 Cl2 86.40(2) . . ? C15 Ir2 Ir1 116.91(7) . . ? C14 Ir2 Ir1 109.02(8) . . ? C13 Ir2 Ir1 130.18(8) . . ? C12 Ir2 Ir1 168.56(8) . . ? C11 Ir2 Ir1 149.30(8) . . ? S1 Ir2 Ir1 52.073(19) . . ? Cl2 Ir2 Ir1 89.023(18) . . ? C15 Ir2 H1 115.8 . . ? C14 Ir2 H1 89.9 . . ? C13 Ir2 H1 100.4 . . ? C12 Ir2 H1 137.8 . . ? C11 Ir2 H1 153.5 . . ? S1 Ir2 H1 82.6 . . ? Cl2 Ir2 H1 86.6 . . ? Ir1 Ir2 H1 30.8 . . ? C21 S1 Ir2 108.81(10) . . ? C21 S1 Ir1 110.93(10) . . ? Ir2 S1 Ir1 75.99(2) . . ? C5 C1 C2 106.9(2) . . ? C5 C1 C6 126.8(3) . . ? C2 C1 C6 126.2(3) . . ? C5 C1 Ir1 70.89(15) . . ? C2 C1 Ir1 69.40(15) . . ? C6 C1 Ir1 127.9(2) . . ? C3 C2 C1 108.2(2) . . ? C3 C2 C7 126.8(3) . . ? C1 C2 C7 124.6(3) . . ? C3 C2 Ir1 71.35(15) . . ? C1 C2 Ir1 71.60(15) . . ? C7 C2 Ir1 128.3(2) . . ? C2 C3 C4 108.7(2) . . ? C2 C3 C8 125.9(3) . . ? C4 C3 C8 125.4(3) . . ? C2 C3 Ir1 70.19(16) . . ? C4 C3 Ir1 70.73(15) . . ? C8 C3 Ir1 127.2(2) . . ? C3 C4 C5 106.9(2) . . ? C3 C4 C9 127.4(3) . . ? C5 C4 C9 125.6(2) . . ? C3 C4 Ir1 70.69(16) . . ? C5 C4 Ir1 71.14(16) . . ? C9 C4 Ir1 125.28(19) . . ? C1 C5 C4 109.2(2) . . ? C1 C5 C10 125.8(3) . . ? C4 C5 C10 124.9(3) . . ? C1 C5 Ir1 71.00(16) . . ? C4 C5 Ir1 70.22(15) . . ? C10 C5 Ir1 126.89(19) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C15 107.4(2) . . ? C12 C11 C16 125.5(3) . . ? C15 C11 C16 127.0(3) . . ? C12 C11 Ir2 70.31(15) . . ? C15 C11 Ir2 69.89(15) . . ? C16 C11 Ir2 128.0(2) . . ? C11 C12 C13 108.9(2) . . ? C11 C12 C17 124.7(3) . . ? C13 C12 C17 126.4(3) . . ? C11 C12 Ir2 71.31(16) . . ? C13 C12 Ir2 70.43(16) . . ? C17 C12 Ir2 125.54(19) . . ? C14 C13 C12 107.2(2) . . ? C14 C13 C18 126.0(3) . . ? C12 C13 C18 126.8(3) . . ? C14 C13 Ir2 70.69(16) . . ? C12 C13 Ir2 70.67(16) . . ? C18 C13 Ir2 125.9(2) . . ? C13 C14 C15 108.7(3) . . ? C13 C14 C19 126.3(3) . . ? C15 C14 C19 124.9(3) . . ? C13 C14 Ir2 70.83(16) . . ? C15 C14 Ir2 70.52(15) . . ? C19 C14 Ir2 126.7(2) . . ? C14 C15 C11 107.8(2) . . ? C14 C15 C20 124.7(3) . . ? C11 C15 C20 126.8(3) . . ? C14 C15 Ir2 70.62(15) . . ? C11 C15 Ir2 71.37(15) . . ? C20 C15 Ir2 131.17(19) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 S1 111.5(2) . . ? C22 C21 H21A 109.3 . . ? S1 C21 H21A 109.3 . . ? C22 C21 H21B 109.3 . . ? S1 C21 H21B 109.3 . . ? H21A C21 H21B 108.0 . . ? C21 C22 C23 112.6(3) . . ? C21 C22 H22A 109.1 . . ? C23 C22 H22A 109.1 . . ? C21 C22 H22B 109.1 . . ? C23 C22 H22B 109.1 . . ? H22A C22 H22B 107.8 . . ? C24 C23 C22 113.9(3) . . ? C24 C23 H23A 108.8 . . ? C22 C23 H23A 108.8 . . ? C24 C23 H23B 108.8 . . ? C22 C23 H23B 108.8 . . ? H23A C23 H23B 107.7 . . ? C25 C24 C23 111.8(3) . . ? C25 C24 H24A 109.2 . . ? C23 C24 H24A 109.2 . . ? C25 C24 H24B 109.2 . . ? C23 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? 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 C2 Ir1 Ir2 C15 -174.43(12) . . . . ? C3 Ir1 Ir2 C15 144.58(12) . . . . ? C4 Ir1 Ir2 C15 107.12(12) . . . . ? C5 Ir1 Ir2 C15 94.7(4) . . . . ? C1 Ir1 Ir2 C15 -143.76(17) . . . . ? S1 Ir1 Ir2 C15 -92.91(8) . . . . ? Cl1 Ir1 Ir2 C15 1.88(8) . . . . ? C2 Ir1 Ir2 C14 144.05(12) . . . . ? C3 Ir1 Ir2 C14 103.06(12) . . . . ? C4 Ir1 Ir2 C14 65.60(12) . . . . ? C5 Ir1 Ir2 C14 53.2(4) . . . . ? C1 Ir1 Ir2 C14 174.72(17) . . . . ? S1 Ir1 Ir2 C14 -134.43(8) . . . . ? Cl1 Ir1 Ir2 C14 -39.64(8) . . . . ? C2 Ir1 Ir2 C13 106.49(13) . . . . ? C3 Ir1 Ir2 C13 65.49(13) . . . . ? C4 Ir1 Ir2 C13 28.04(13) . . . . ? C5 Ir1 Ir2 C13 15.7(4) . . . . ? C1 Ir1 Ir2 C13 137.16(18) . . . . ? S1 Ir1 Ir2 C13 -172.00(10) . . . . ? Cl1 Ir1 Ir2 C13 -77.20(10) . . . . ? C2 Ir1 Ir2 C12 90.9(4) . . . . ? C3 Ir1 Ir2 C12 49.9(4) . . . . ? C4 Ir1 Ir2 C12 12.4(4) . . . . ? C5 Ir1 Ir2 C12 0.1(5) . . . . ? C1 Ir1 Ir2 C12 121.6(4) . . . . ? S1 Ir1 Ir2 C12 172.4(4) . . . . ? Cl1 Ir1 Ir2 C12 -92.8(4) . . . . ? C2 Ir1 Ir2 C11 -143.56(17) . . . . ? C3 Ir1 Ir2 C11 175.44(17) . . . . ? C4 Ir1 Ir2 C11 137.99(17) . . . . ? C5 Ir1 Ir2 C11 125.6(4) . . . . ? C1 Ir1 Ir2 C11 -112.9(2) . . . . ? S1 Ir1 Ir2 C11 -62.05(14) . . . . ? Cl1 Ir1 Ir2 C11 32.75(14) . . . . ? C2 Ir1 Ir2 S1 -81.51(9) . . . . ? C3 Ir1 Ir2 S1 -122.51(9) . . . . ? C4 Ir1 Ir2 S1 -159.96(9) . . . . ? C5 Ir1 Ir2 S1 -172.3(4) . . . . ? C1 Ir1 Ir2 S1 -50.85(15) . . . . ? Cl1 Ir1 Ir2 S1 94.80(3) . . . . ? C2 Ir1 Ir2 Cl2 4.69(9) . . . . ? C3 Ir1 Ir2 Cl2 -36.31(9) . . . . ? C4 Ir1 Ir2 Cl2 -73.76(9) . . . . ? C5 Ir1 Ir2 Cl2 -86.1(4) . . . . ? C1 Ir1 Ir2 Cl2 35.36(15) . . . . ? S1 Ir1 Ir2 Cl2 86.20(3) . . . . ? Cl1 Ir1 Ir2 Cl2 -179.00(3) . . . . ? C15 Ir2 S1 C21 2.59(13) . . . . ? C14 Ir2 S1 C21 -30.21(15) . . . . ? C13 Ir2 S1 C21 4.7(7) . . . . ? C12 Ir2 S1 C21 74.60(15) . . . . ? C11 Ir2 S1 C21 43.65(13) . . . . ? Cl2 Ir2 S1 C21 160.74(11) . . . . ? Ir1 Ir2 S1 C21 -107.70(11) . . . . ? C15 Ir2 S1 Ir1 110.28(8) . . . . ? C14 Ir2 S1 Ir1 77.49(11) . . . . ? C13 Ir2 S1 Ir1 112.4(7) . . . . ? C12 Ir2 S1 Ir1 -177.70(11) . . . . ? C11 Ir2 S1 Ir1 151.34(8) . . . . ? Cl2 Ir2 S1 Ir1 -91.57(2) . . . . ? C2 Ir1 S1 C21 -138.95(13) . . . . ? C3 Ir1 S1 C21 -169.27(14) . . . . ? C4 Ir1 S1 C21 -151.1(3) . . . . ? C5 Ir1 S1 C21 -77.27(15) . . . . ? C1 Ir1 S1 C21 -99.37(13) . . . . ? Cl1 Ir1 S1 C21 17.65(10) . . . . ? Ir2 Ir1 S1 C21 105.09(10) . . . . ? C2 Ir1 S1 Ir2 115.96(8) . . . . ? C3 Ir1 S1 Ir2 85.64(10) . . . . ? C4 Ir1 S1 Ir2 103.9(3) . . . . ? C5 Ir1 S1 Ir2 177.64(11) . . . . ? C1 Ir1 S1 Ir2 155.54(8) . . . . ? Cl1 Ir1 S1 Ir2 -87.45(2) . . . . ? C2 Ir1 C1 C5 -117.4(2) . . . . ? C3 Ir1 C1 C5 -79.68(18) . . . . ? C4 Ir1 C1 C5 -36.85(16) . . . . ? S1 Ir1 C1 C5 156.67(14) . . . . ? Cl1 Ir1 C1 C5 54.44(17) . . . . ? Ir2 Ir1 C1 C5 -163.93(13) . . . . ? C3 Ir1 C1 C2 37.69(17) . . . . ? C4 Ir1 C1 C2 80.53(18) . . . . ? C5 Ir1 C1 C2 117.4(2) . . . . ? S1 Ir1 C1 C2 -85.95(16) . . . . ? Cl1 Ir1 C1 C2 171.81(14) . . . . ? Ir2 Ir1 C1 C2 -46.5(2) . . . . ? C2 Ir1 C1 C6 120.4(3) . . . . ? C3 Ir1 C1 C6 158.1(3) . . . . ? C4 Ir1 C1 C6 -159.0(3) . . . . ? C5 Ir1 C1 C6 -122.2(3) . . . . ? S1 Ir1 C1 C6 34.5(3) . . . . ? Cl1 Ir1 C1 C6 -67.8(3) . . . . ? Ir2 Ir1 C1 C6 73.9(3) . . . . ? C5 C1 C2 C3 -1.0(3) . . . . ? C6 C1 C2 C3 175.0(3) . . . . ? Ir1 C1 C2 C3 -62.35(19) . . . . ? C5 C1 C2 C7 -174.4(3) . . . . ? C6 C1 C2 C7 1.7(5) . . . . ? Ir1 C1 C2 C7 124.3(3) . . . . ? C5 C1 C2 Ir1 61.30(18) . . . . ? C6 C1 C2 Ir1 -122.6(3) . . . . ? C4 Ir1 C2 C3 36.97(16) . . . . ? C5 Ir1 C2 C3 79.91(18) . . . . ? C1 Ir1 C2 C3 117.4(2) . . . . ? S1 Ir1 C2 C3 -139.44(15) . . . . ? Cl1 Ir1 C2 C3 100.9(2) . . . . ? Ir2 Ir1 C2 C3 -87.24(16) . . . . ? C3 Ir1 C2 C1 -117.4(2) . . . . ? C4 Ir1 C2 C1 -80.38(18) . . . . ? C5 Ir1 C2 C1 -37.44(16) . . . . ? S1 Ir1 C2 C1 103.20(16) . . . . ? Cl1 Ir1 C2 C1 -16.5(3) . . . . ? Ir2 Ir1 C2 C1 155.40(14) . . . . ? C3 Ir1 C2 C7 122.6(4) . . . . ? C4 Ir1 C2 C7 159.6(3) . . . . ? C5 Ir1 C2 C7 -157.5(3) . . . . ? C1 Ir1 C2 C7 -120.0(4) . . . . ? S1 Ir1 C2 C7 -16.8(3) . . . . ? Cl1 Ir1 C2 C7 -136.5(2) . . . . ? Ir2 Ir1 C2 C7 35.4(3) . . . . ? C1 C2 C3 C4 2.0(3) . . . . ? C7 C2 C3 C4 175.1(3) . . . . ? Ir1 C2 C3 C4 -60.54(19) . . . . ? C1 C2 C3 C8 -175.4(3) . . . . ? C7 C2 C3 C8 -2.2(5) . . . . ? Ir1 C2 C3 C8 122.1(3) . . . . ? C1 C2 C3 Ir1 62.51(19) . . . . ? C7 C2 C3 Ir1 -124.3(3) . . . . ? C4 Ir1 C3 C2 -119.1(2) . . . . ? C5 Ir1 C3 C2 -80.69(18) . . . . ? C1 Ir1 C3 C2 -38.22(17) . . . . ? S1 Ir1 C3 C2 53.13(19) . . . . ? Cl1 Ir1 C3 C2 -137.34(15) . . . . ? Ir2 Ir1 C3 C2 109.12(15) . . . . ? C2 Ir1 C3 C4 119.1(2) . . . . ? C5 Ir1 C3 C4 38.41(16) . . . . ? C1 Ir1 C3 C4 80.87(17) . . . . ? S1 Ir1 C3 C4 172.22(13) . . . . ? Cl1 Ir1 C3 C4 -18.2(2) . . . . ? Ir2 Ir1 C3 C4 -131.79(14) . . . . ? C2 Ir1 C3 C8 -120.6(3) . . . . ? C4 Ir1 C3 C8 120.3(3) . . . . ? C5 Ir1 C3 C8 158.7(3) . . . . ? C1 Ir1 C3 C8 -158.8(3) . . . . ? S1 Ir1 C3 C8 -67.4(3) . . . . ? Cl1 Ir1 C3 C8 102.1(3) . . . . ? Ir2 Ir1 C3 C8 -11.4(3) . . . . ? C2 C3 C4 C5 -2.1(3) . . . . ? C8 C3 C4 C5 175.3(3) . . . . ? Ir1 C3 C4 C5 -62.31(19) . . . . ? C2 C3 C4 C9 -179.6(3) . . . . ? C8 C3 C4 C9 -2.3(5) . . . . ? Ir1 C3 C4 C9 120.2(3) . . . . ? C2 C3 C4 Ir1 60.20(19) . . . . ? C8 C3 C4 Ir1 -122.4(3) . . . . ? C2 Ir1 C4 C3 -36.87(16) . . . . ? C5 Ir1 C4 C3 -116.5(2) . . . . ? C1 Ir1 C4 C3 -80.13(18) . . . . ? S1 Ir1 C4 C3 -23.7(4) . . . . ? Cl1 Ir1 C4 C3 167.82(15) . . . . ? Ir2 Ir1 C4 C3 67.46(18) . . . . ? C2 Ir1 C4 C5 79.62(17) . . . . ? C3 Ir1 C4 C5 116.5(2) . . . . ? C1 Ir1 C4 C5 36.36(16) . . . . ? S1 Ir1 C4 C5 92.8(3) . . . . ? Cl1 Ir1 C4 C5 -75.70(15) . . . . ? Ir2 Ir1 C4 C5 -176.05(12) . . . . ? C2 Ir1 C4 C9 -159.6(3) . . . . ? C3 Ir1 C4 C9 -122.8(3) . . . . ? C5 Ir1 C4 C9 120.7(3) . . . . ? C1 Ir1 C4 C9 157.1(3) . . . . ? S1 Ir1 C4 C9 -146.5(2) . . . . ? Cl1 Ir1 C4 C9 45.0(2) . . . . ? Ir2 Ir1 C4 C9 -55.3(3) . . . . ? C2 C1 C5 C4 -0.3(3) . . . . ? C6 C1 C5 C4 -176.3(3) . . . . ? Ir1 C1 C5 C4 60.07(19) . . . . ? C2 C1 C5 C10 177.4(3) . . . . ? C6 C1 C5 C10 1.3(5) . . . . ? Ir1 C1 C5 C10 -122.3(3) . . . . ? C2 C1 C5 Ir1 -60.34(18) . . . . ? C6 C1 C5 Ir1 123.6(3) . . . . ? C3 C4 C5 C1 1.5(3) . . . . ? C9 C4 C5 C1 179.0(3) . . . . ? Ir1 C4 C5 C1 -60.55(19) . . . . ? C3 C4 C5 C10 -176.2(3) . . . . ? C9 C4 C5 C10 1.4(4) . . . . ? Ir1 C4 C5 C10 121.8(3) . . . . ? C3 C4 C5 Ir1 62.01(19) . . . . ? C9 C4 C5 Ir1 -120.4(3) . . . . ? C2 Ir1 C5 C1 38.31(17) . . . . ? C3 Ir1 C5 C1 81.22(18) . . . . ? C4 Ir1 C5 C1 119.6(2) . . . . ? S1 Ir1 C5 C1 -35.9(2) . . . . ? Cl1 Ir1 C5 C1 -132.30(16) . . . . ? Ir2 Ir1 C5 C1 134.8(3) . . . . ? C2 Ir1 C5 C4 -81.26(17) . . . . ? C3 Ir1 C5 C4 -38.35(16) . . . . ? C1 Ir1 C5 C4 -119.6(2) . . . . ? S1 Ir1 C5 C4 -155.48(12) . . . . ? Cl1 Ir1 C5 C4 108.13(15) . . . . ? Ir2 Ir1 C5 C4 15.2(5) . . . . ? C2 Ir1 C5 C10 159.3(3) . . . . ? C3 Ir1 C5 C10 -157.8(3) . . . . ? C4 Ir1 C5 C10 -119.4(3) . . . . ? C1 Ir1 C5 C10 121.0(3) . . . . ? S1 Ir1 C5 C10 85.1(3) . . . . ? Cl1 Ir1 C5 C10 -11.3(2) . . . . ? Ir2 Ir1 C5 C10 -104.2(4) . . . . ? C15 Ir2 C11 C12 -118.0(2) . . . . ? C14 Ir2 C11 C12 -79.99(17) . . . . ? C13 Ir2 C11 C12 -37.32(16) . . . . ? S1 Ir2 C11 C12 147.25(14) . . . . ? Cl2 Ir2 C11 C12 51.12(17) . . . . ? Ir1 Ir2 C11 C12 -164.94(13) . . . . ? C14 Ir2 C11 C15 37.98(16) . . . . ? C13 Ir2 C11 C15 80.65(17) . . . . ? C12 Ir2 C11 C15 118.0(2) . . . . ? S1 Ir2 C11 C15 -94.77(15) . . . . ? Cl2 Ir2 C11 C15 169.10(13) . . . . ? Ir1 Ir2 C11 C15 -47.0(2) . . . . ? C15 Ir2 C11 C16 121.8(3) . . . . ? C14 Ir2 C11 C16 159.8(3) . . . . ? C13 Ir2 C11 C16 -157.6(3) . . . . ? C12 Ir2 C11 C16 -120.2(3) . . . . ? S1 Ir2 C11 C16 27.0(3) . . . . ? Cl2 Ir2 C11 C16 -69.1(3) . . . . ? Ir1 Ir2 C11 C16 74.8(3) . . . . ? C15 C11 C12 C13 0.3(3) . . . . ? C16 C11 C12 C13 -176.1(3) . . . . ? Ir2 C11 C12 C13 60.68(19) . . . . ? C15 C11 C12 C17 178.8(3) . . . . ? C16 C11 C12 C17 2.4(4) . . . . ? Ir2 C11 C12 C17 -120.8(3) . . . . ? C15 C11 C12 Ir2 -60.35(18) . . . . ? C16 C11 C12 Ir2 123.2(3) . . . . ? C15 Ir2 C12 C11 37.73(16) . . . . ? C14 Ir2 C12 C11 80.98(17) . . . . ? C13 Ir2 C12 C11 118.9(2) . . . . ? S1 Ir2 C12 C11 -51.2(2) . . . . ? Cl2 Ir2 C12 C11 -135.92(15) . . . . ? Ir1 Ir2 C12 C11 138.0(3) . . . . ? C15 Ir2 C12 C13 -81.17(17) . . . . ? C14 Ir2 C12 C13 -37.92(16) . . . . ? C11 Ir2 C12 C13 -118.9(2) . . . . ? S1 Ir2 C12 C13 -170.09(12) . . . . ? Cl2 Ir2 C12 C13 105.18(15) . . . . ? Ir1 Ir2 C12 C13 19.1(5) . . . . ? C15 Ir2 C12 C17 157.5(3) . . . . ? C14 Ir2 C12 C17 -159.3(3) . . . . ? C13 Ir2 C12 C17 -121.3(3) . . . . ? C11 Ir2 C12 C17 119.8(3) . . . . ? S1 Ir2 C12 C17 68.6(3) . . . . ? Cl2 Ir2 C12 C17 -16.1(3) . . . . ? Ir1 Ir2 C12 C17 -102.2(4) . . . . ? C11 C12 C13 C14 0.4(3) . . . . ? C17 C12 C13 C14 -178.1(3) . . . . ? Ir2 C12 C13 C14 61.63(19) . . . . ? C11 C12 C13 C18 177.9(3) . . . . ? C17 C12 C13 C18 -0.6(5) . . . . ? Ir2 C12 C13 C18 -120.9(3) . . . . ? C11 C12 C13 Ir2 -61.23(19) . . . . ? C17 C12 C13 Ir2 120.3(3) . . . . ? C15 Ir2 C13 C14 -37.28(16) . . . . ? C12 Ir2 C13 C14 -117.0(2) . . . . ? C11 Ir2 C13 C14 -80.18(17) . . . . ? S1 Ir2 C13 C14 -39.5(8) . . . . ? Cl2 Ir2 C13 C14 164.79(15) . . . . ? Ir1 Ir2 C13 C14 67.86(18) . . . . ? C15 Ir2 C13 C12 79.74(17) . . . . ? C14 Ir2 C13 C12 117.0(2) . . . . ? C11 Ir2 C13 C12 36.83(16) . . . . ? S1 Ir2 C13 C12 77.5(7) . . . . ? Cl2 Ir2 C13 C12 -78.20(15) . . . . ? Ir1 Ir2 C13 C12 -175.13(12) . . . . ? C15 Ir2 C13 C18 -158.2(3) . . . . ? C14 Ir2 C13 C18 -121.0(3) . . . . ? C12 Ir2 C13 C18 122.0(3) . . . . ? C11 Ir2 C13 C18 158.9(3) . . . . ? S1 Ir2 C13 C18 -160.5(6) . . . . ? Cl2 Ir2 C13 C18 43.8(3) . . . . ? Ir1 Ir2 C13 C18 -53.1(3) . . . . ? C12 C13 C14 C15 -1.0(3) . . . . ? C18 C13 C14 C15 -178.5(3) . . . . ? Ir2 C13 C14 C15 60.64(19) . . . . ? C12 C13 C14 C19 176.4(3) . . . . ? C18 C13 C14 C19 -1.1(5) . . . . ? Ir2 C13 C14 C19 -122.0(3) . . . . ? C12 C13 C14 Ir2 -61.62(19) . . . . ? C18 C13 C14 Ir2 120.9(3) . . . . ? C15 Ir2 C14 C13 118.9(2) . . . . ? C12 Ir2 C14 C13 38.33(17) . . . . ? C11 Ir2 C14 C13 81.01(18) . . . . ? S1 Ir2 C14 C13 173.93(13) . . . . ? Cl2 Ir2 C14 C13 -22.0(2) . . . . ? Ir1 Ir2 C14 C13 -131.53(15) . . . . ? C13 Ir2 C14 C15 -118.9(2) . . . . ? C12 Ir2 C14 C15 -80.55(17) . . . . ? C11 Ir2 C14 C15 -37.87(16) . . . . ? S1 Ir2 C14 C15 55.0(2) . . . . ? Cl2 Ir2 C14 C15 -140.87(13) . . . . ? Ir1 Ir2 C14 C15 109.59(15) . . . . ? C15 Ir2 C14 C19 -119.6(3) . . . . ? C13 Ir2 C14 C19 121.5(3) . . . . ? C12 Ir2 C14 C19 159.9(3) . . . . ? C11 Ir2 C14 C19 -157.5(3) . . . . ? S1 Ir2 C14 C19 -64.5(3) . . . . ? Cl2 Ir2 C14 C19 99.5(3) . . . . ? Ir1 Ir2 C14 C19 -10.0(3) . . . . ? C13 C14 C15 C11 1.2(3) . . . . ? C19 C14 C15 C11 -176.2(3) . . . . ? Ir2 C14 C15 C11 62.03(18) . . . . ? C13 C14 C15 C20 171.9(3) . . . . ? C19 C14 C15 C20 -5.5(4) . . . . ? Ir2 C14 C15 C20 -127.2(3) . . . . ? C13 C14 C15 Ir2 -60.83(19) . . . . ? C19 C14 C15 Ir2 121.8(3) . . . . ? C12 C11 C15 C14 -0.9(3) . . . . ? C16 C11 C15 C14 175.4(3) . . . . ? Ir2 C11 C15 C14 -61.55(18) . . . . ? C12 C11 C15 C20 -171.4(3) . . . . ? C16 C11 C15 C20 4.9(5) . . . . ? Ir2 C11 C15 C20 128.0(3) . . . . ? C12 C11 C15 Ir2 60.62(18) . . . . ? C16 C11 C15 Ir2 -123.0(3) . . . . ? C13 Ir2 C15 C14 36.92(16) . . . . ? C12 Ir2 C15 C14 80.09(18) . . . . ? C11 Ir2 C15 C14 117.5(2) . . . . ? S1 Ir2 C15 C14 -143.35(14) . . . . ? Cl2 Ir2 C15 C14 94.7(2) . . . . ? Ir1 Ir2 C15 C14 -87.28(16) . . . . ? C14 Ir2 C15 C11 -117.5(2) . . . . ? C13 Ir2 C15 C11 -80.54(17) . . . . ? C12 Ir2 C15 C11 -37.38(16) . . . . ? S1 Ir2 C15 C11 99.19(15) . . . . ? Cl2 Ir2 C15 C11 -22.7(3) . . . . ? Ir1 Ir2 C15 C11 155.26(13) . . . . ? C14 Ir2 C15 C20 119.6(3) . . . . ? C13 Ir2 C15 C20 156.5(3) . . . . ? C12 Ir2 C15 C20 -160.3(3) . . . . ? C11 Ir2 C15 C20 -123.0(3) . . . . ? S1 Ir2 C15 C20 -23.8(3) . . . . ? Cl2 Ir2 C15 C20 -145.7(2) . . . . ? Ir1 Ir2 C15 C20 32.3(3) . . . . ? Ir2 S1 C21 C22 163.16(19) . . . . ? Ir1 S1 C21 C22 81.4(2) . . . . ? S1 C21 C22 C23 175.3(2) . . . . ? C21 C22 C23 C24 59.9(4) . . . . ? C22 C23 C24 C25 175.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 32.58 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.237 _refine_diff_density_min -0.909 _refine_diff_density_rms 0.179 #===end data_jonmg07 _publ_contact_author_name 'William D. Jones' _publ_contact_author_address 'Department of Chemistry, University of Rochester, Rochester, New York 14627' _publ_contact_author_email 'jones@chem.rochester.edu' _publ_requested_journal 'Organometallics' _publ_section_title ; Carbon-Sulfur Bond Cleavage of Methyl Substituted Thiophenes ; loop_ _publ_author_name 'Matthew R. Grochowski' 'William W. Brennessel' 'William D. Jones*' _publ_author_address ; Department of Chemistry, University of Rochester, Rochester, NY 14627; ; _publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Bruker (2000). SHELXTL V6.14, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). SAINT V7.34A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). APEX2 V2.1-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (2007). SADABS V2007/2, University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97, University of G\"ottingen, Germany. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; [Cp*IrCl(mu-S-n-pentyl)]2, 6 ; _chemical_name_common jonmg07 _chemical_melting_point ? _chemical_formula_moiety 'C30 H52 Cl2 Ir2 S2' _chemical_formula_sum 'C30 H52 Cl2 Ir2 S2' _chemical_formula_weight 932.14 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 'C 1 2/c 1' 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 22.620(3) _cell_length_b 16.173(2) _cell_length_c 20.926(3) _cell_angle_alpha 90.00 _cell_angle_beta 119.903(2) _cell_angle_gamma 90.00 _cell_volume 6636.5(14) _cell_formula_units_Z 8 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 3981 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 33.03 _exptl_crystal_description plate _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.866 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3616 _exptl_absorpt_coefficient_mu 8.317 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1401 _exptl_absorpt_correction_T_max 0.7120 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _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 SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59112 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 32.58 _reflns_number_total 11983 _reflns_number_gt 9367 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11983 _refine_ls_number_parameters 337 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0572 _refine_ls_wR_factor_gt 0.0521 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _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 Ir1 Ir 0.716552(6) 0.101112(7) 0.280243(6) 0.01194(3) Uani 1 1 d . . . Ir2 Ir 0.695888(6) 0.091425(7) 0.094896(6) 0.01202(3) Uani 1 1 d . . . Cl1 Cl 0.72551(4) 0.24867(4) 0.28396(4) 0.01829(15) Uani 1 1 d . . . Cl2 Cl 0.70298(4) 0.23863(4) 0.09197(4) 0.01666(15) Uani 1 1 d . . . S1 S 0.78062(4) 0.08465(4) 0.22008(4) 0.01332(14) Uani 1 1 d . . . S2 S 0.62838(4) 0.09752(4) 0.15399(4) 0.01325(14) Uani 1 1 d . . . C1 C 0.70303(18) -0.02087(18) 0.31218(17) 0.0173(6) Uani 1 1 d . . . C2 C 0.65983(16) 0.03529(18) 0.32483(16) 0.0156(6) Uani 1 1 d . . . C3 C 0.70199(17) 0.09541(18) 0.37690(17) 0.0173(6) Uani 1 1 d . . . C4 C 0.77273(17) 0.0771(2) 0.39903(17) 0.0193(7) Uani 1 1 d . . . C5 C 0.77248(18) 0.0038(2) 0.36035(18) 0.0214(7) Uani 1 1 d . . . C6 C 0.6797(2) -0.09627(19) 0.2645(2) 0.0315(9) Uani 1 1 d . . . H6A H 0.6721 -0.1414 0.2909 0.047 Uiso 1 1 calc R . . H6B H 0.7146 -0.1128 0.2523 0.047 Uiso 1 1 calc R . . H6C H 0.6370 -0.0841 0.2190 0.047 Uiso 1 1 calc R . . C7 C 0.58397(17) 0.0273(2) 0.28961(19) 0.0243(7) Uani 1 1 d . . . H7A H 0.5730 -0.0174 0.3136 0.036 Uiso 1 1 calc R . . H7B H 0.5645 0.0146 0.2371 0.036 Uiso 1 1 calc R . . H7C H 0.5648 0.0793 0.2951 0.036 Uiso 1 1 calc R . . C8 C 0.6792(2) 0.1658(2) 0.40658(19) 0.0260(8) Uani 1 1 d . . . H8A H 0.6943 0.1558 0.4587 0.039 Uiso 1 1 calc R . . H8B H 0.6294 0.1699 0.3787 0.039 Uiso 1 1 calc R . . H8C H 0.6992 0.2176 0.4017 0.039 Uiso 1 1 calc R . . C9 C 0.8329(2) 0.1233(3) 0.45796(19) 0.0354(9) Uani 1 1 d . . . H9A H 0.8377 0.1107 0.5062 0.053 Uiso 1 1 calc R . . H9B H 0.8258 0.1828 0.4486 0.053 Uiso 1 1 calc R . . H9C H 0.8743 0.1064 0.4576 0.053 Uiso 1 1 calc R . . C10 C 0.8333(2) -0.0420(2) 0.3684(2) 0.0331(9) Uani 1 1 d . . . H10A H 0.8359 -0.0963 0.3904 0.050 Uiso 1 1 calc R . . H10B H 0.8747 -0.0105 0.4003 0.050 Uiso 1 1 calc R . . H10C H 0.8290 -0.0492 0.3198 0.050 Uiso 1 1 calc R . . C11 C 0.66348(17) -0.02869(18) 0.04322(17) 0.0166(6) Uani 1 1 d . . . C12 C 0.62528(17) 0.03370(18) -0.01205(17) 0.0169(6) Uani 1 1 d . . . C13 C 0.67263(18) 0.08290(18) -0.02131(17) 0.0178(6) Uani 1 1 d . . . C14 C 0.74091(17) 0.05372(18) 0.02852(17) 0.0160(6) Uani 1 1 d . . . C15 C 0.73408(17) -0.01738(18) 0.06684(17) 0.0173(6) Uani 1 1 d . . . C16 C 0.63234(18) -0.09878(18) 0.06306(19) 0.0209(7) Uani 1 1 d . . . H16A H 0.6115 -0.1380 0.0220 0.031 Uiso 1 1 calc R . . H16B H 0.5973 -0.0773 0.0732 0.031 Uiso 1 1 calc R . . H16C H 0.6678 -0.1269 0.1070 0.031 Uiso 1 1 calc R . . C17 C 0.54895(17) 0.0398(2) -0.05405(18) 0.0230(7) Uani 1 1 d . . . H17A H 0.5297 -0.0111 -0.0823 0.034 Uiso 1 1 calc R . . H17B H 0.5352 0.0870 -0.0879 0.034 Uiso 1 1 calc R . . H17C H 0.5321 0.0475 -0.0194 0.034 Uiso 1 1 calc R . . C18 C 0.65571(18) 0.1546(2) -0.07339(17) 0.0217(7) Uani 1 1 d . . . H18A H 0.6552 0.1359 -0.1182 0.033 Uiso 0.50 1 calc PR . . H18B H 0.6901 0.1980 -0.0496 0.033 Uiso 0.50 1 calc PR . . H18C H 0.6107 0.1765 -0.0863 0.033 Uiso 0.50 1 calc PR . . H18D H 0.6488 0.2044 -0.0512 0.033 Uiso 0.50 1 calc PR . . H18E H 0.6139 0.1423 -0.1198 0.033 Uiso 0.50 1 calc PR . . H18F H 0.6933 0.1637 -0.0831 0.033 Uiso 0.50 1 calc PR . . C19 C 0.80566(18) 0.08644(19) 0.03495(19) 0.0198(7) Uani 1 1 d . . . H19A H 0.8163 0.0558 0.0015 0.030 Uiso 1 1 calc R . . H19B H 0.8430 0.0797 0.0858 0.030 Uiso 1 1 calc R . . H19C H 0.8000 0.1452 0.0218 0.030 Uiso 1 1 calc R . . C20 C 0.79204(19) -0.07052(19) 0.12082(19) 0.0219(7) Uani 1 1 d . . . H20A H 0.7992 -0.1161 0.0945 0.033 Uiso 1 1 calc R . . H20B H 0.7811 -0.0930 0.1572 0.033 Uiso 1 1 calc R . . H20C H 0.8336 -0.0371 0.1460 0.033 Uiso 1 1 calc R . . C21 C 0.84198(16) 0.16805(19) 0.24314(17) 0.0177(6) Uani 1 1 d . . . H21A H 0.8665 0.1612 0.2153 0.021 Uiso 1 1 calc R . . H21B H 0.8179 0.2218 0.2291 0.021 Uiso 1 1 calc R . . C22 C 0.89258(17) 0.1671(2) 0.32519(18) 0.0212(7) Uani 1 1 d . . . H22A H 0.9094 0.1099 0.3400 0.025 Uiso 1 1 calc R . . H22B H 0.8684 0.1831 0.3518 0.025 Uiso 1 1 calc R . . C23 C 0.95351(19) 0.2238(2) 0.34940(19) 0.0281(8) Uani 1 1 d . . . H23A H 0.9372 0.2799 0.3293 0.034 Uiso 1 1 calc R . . H23B H 0.9817 0.2034 0.3286 0.034 Uiso 1 1 calc R . . C24 C 0.99779(19) 0.2292(2) 0.43347(19) 0.0267(8) Uani 1 1 d . . . H24A H 1.0355 0.2686 0.4457 0.032 Uiso 1 1 calc R . . H24B H 0.9698 0.2519 0.4536 0.032 Uiso 1 1 calc R . . C25 C 1.0281(2) 0.1472(2) 0.4713(2) 0.0326(9) Uani 1 1 d . . . H25A H 1.0572 0.1563 0.5244 0.049 Uiso 1 1 calc R . . H25B H 1.0553 0.1236 0.4512 0.049 Uiso 1 1 calc R . . H25C H 0.9912 0.1090 0.4626 0.049 Uiso 1 1 calc R . . C26 C 0.58099(16) 0.19459(19) 0.12959(17) 0.0174(6) Uani 1 1 d . . . H26A H 0.6135 0.2413 0.1449 0.021 Uiso 1 1 calc R . . H26B H 0.5512 0.1974 0.0754 0.021 Uiso 1 1 calc R . . C27 C 0.53753(17) 0.20336(19) 0.16592(19) 0.0209(7) Uani 1 1 d . . . H27A H 0.5673 0.2002 0.2201 0.025 Uiso 1 1 calc R . . H27B H 0.5050 0.1567 0.1504 0.025 Uiso 1 1 calc R . . C28 C 0.49763(17) 0.2851(2) 0.1461(2) 0.0235(7) Uani 1 1 d . . . H28A H 0.4741 0.2926 0.0920 0.028 Uiso 1 1 calc R . . H28B H 0.4623 0.2815 0.1607 0.028 Uiso 1 1 calc R . . C29 C 0.54224(19) 0.3603(2) 0.1829(2) 0.0284(8) Uani 1 1 d . . . H29A H 0.5794 0.3619 0.1709 0.034 Uiso 1 1 calc R . . H29B H 0.5634 0.3546 0.2371 0.034 Uiso 1 1 calc R . . C30 C 0.5029(2) 0.4415(2) 0.1591(2) 0.0397(10) Uani 1 1 d . . . H30A H 0.5340 0.4875 0.1848 0.060 Uiso 1 1 calc R . . H30B H 0.4664 0.4407 0.1714 0.060 Uiso 1 1 calc R . . H30C H 0.4830 0.4485 0.1058 0.060 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 0.01299(6) 0.01263(5) 0.01052(5) 0.00139(4) 0.00610(5) 0.00168(4) Ir2 0.01428(6) 0.01176(5) 0.01087(5) -0.00061(4) 0.00691(5) -0.00152(4) Cl1 0.0234(4) 0.0134(3) 0.0186(4) -0.0010(3) 0.0109(3) 0.0003(3) Cl2 0.0222(4) 0.0125(3) 0.0161(3) 0.0005(3) 0.0102(3) -0.0014(3) S1 0.0135(4) 0.0145(3) 0.0123(3) -0.0004(3) 0.0067(3) -0.0001(3) S2 0.0136(4) 0.0145(3) 0.0116(3) 0.0009(3) 0.0062(3) 0.0008(3) C1 0.0262(18) 0.0157(14) 0.0156(15) 0.0040(11) 0.0146(14) 0.0040(13) C2 0.0195(16) 0.0161(14) 0.0125(14) 0.0051(11) 0.0090(13) 0.0016(12) C3 0.0218(17) 0.0194(15) 0.0128(14) 0.0028(11) 0.0102(13) 0.0017(13) C4 0.0179(17) 0.0266(17) 0.0117(14) 0.0051(12) 0.0060(13) 0.0007(13) C5 0.0268(19) 0.0231(16) 0.0207(16) 0.0126(13) 0.0168(15) 0.0126(14) C6 0.060(3) 0.0147(16) 0.032(2) 0.0000(14) 0.032(2) -0.0024(16) C7 0.0201(18) 0.0285(18) 0.0253(18) 0.0093(14) 0.0122(16) -0.0002(14) C8 0.041(2) 0.0212(16) 0.0233(18) 0.0001(13) 0.0221(18) 0.0058(15) C9 0.029(2) 0.055(3) 0.0151(17) 0.0028(17) 0.0061(16) -0.0094(19) C10 0.034(2) 0.039(2) 0.032(2) 0.0209(17) 0.0208(19) 0.0196(18) C11 0.0233(17) 0.0149(14) 0.0141(15) -0.0031(11) 0.0112(14) -0.0048(12) C12 0.0219(17) 0.0149(14) 0.0153(15) -0.0020(11) 0.0102(14) -0.0010(12) C13 0.0244(18) 0.0169(14) 0.0131(14) -0.0033(11) 0.0100(14) -0.0031(13) C14 0.0239(17) 0.0134(13) 0.0155(15) -0.0031(11) 0.0134(14) -0.0015(12) C15 0.0243(18) 0.0141(14) 0.0173(15) -0.0036(11) 0.0133(14) -0.0019(12) C16 0.0259(19) 0.0167(15) 0.0243(17) -0.0062(12) 0.0155(15) -0.0074(13) C17 0.0181(18) 0.0280(18) 0.0179(16) -0.0059(13) 0.0053(14) -0.0077(14) C18 0.0276(19) 0.0221(16) 0.0147(15) 0.0013(12) 0.0102(15) -0.0025(14) C19 0.0216(17) 0.0211(16) 0.0230(17) -0.0031(13) 0.0159(15) -0.0042(13) C20 0.029(2) 0.0169(15) 0.0253(18) 0.0018(13) 0.0174(16) 0.0039(14) C21 0.0152(16) 0.0211(15) 0.0144(15) -0.0021(12) 0.0057(13) -0.0071(12) C22 0.0181(17) 0.0250(17) 0.0185(16) -0.0012(13) 0.0076(14) -0.0008(13) C23 0.0230(19) 0.0305(19) 0.0227(18) 0.0011(14) 0.0054(16) -0.0074(15) C24 0.0203(19) 0.0251(18) 0.0242(18) -0.0044(14) 0.0031(15) -0.0018(14) C25 0.021(2) 0.032(2) 0.030(2) -0.0030(16) 0.0017(17) 0.0055(16) C26 0.0158(16) 0.0196(15) 0.0164(15) 0.0047(12) 0.0078(13) 0.0059(12) C27 0.0189(17) 0.0185(15) 0.0273(18) 0.0036(13) 0.0129(15) 0.0030(13) C28 0.0171(17) 0.0229(17) 0.0307(19) 0.0020(14) 0.0120(16) 0.0052(13) C29 0.026(2) 0.0209(17) 0.043(2) 0.0000(16) 0.0212(19) -0.0011(15) C30 0.048(3) 0.0208(19) 0.058(3) 0.0051(18) 0.033(3) 0.0063(18) _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 C1 2.153(3) . ? Ir1 C5 2.185(3) . ? Ir1 C4 2.190(3) . ? Ir1 C2 2.201(3) . ? Ir1 C3 2.207(3) . ? Ir1 S1 2.3612(8) . ? Ir1 S2 2.3891(8) . ? Ir1 Cl1 2.3931(8) . ? Ir2 C11 2.166(3) . ? Ir2 C15 2.166(3) . ? Ir2 C14 2.179(3) . ? Ir2 C12 2.206(3) . ? Ir2 C13 2.221(3) . ? Ir2 S1 2.3541(8) . ? Ir2 Cl2 2.3890(8) . ? Ir2 S2 2.3987(8) . ? S1 C21 1.820(3) . ? S2 C26 1.824(3) . ? C1 C5 1.437(5) . ? C1 C2 1.452(4) . ? C1 C6 1.496(4) . ? C2 C3 1.416(4) . ? C2 C7 1.498(5) . ? C3 C4 1.457(5) . ? C3 C8 1.505(4) . ? C4 C5 1.434(5) . ? C4 C9 1.502(5) . ? C5 C10 1.495(5) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C15 1.429(5) . ? C11 C12 1.451(4) . ? C11 C16 1.498(4) . ? C12 C13 1.423(4) . ? C12 C17 1.500(5) . ? C13 C14 1.446(5) . ? C13 C18 1.504(4) . ? C14 C15 1.453(4) . ? C14 C19 1.499(4) . ? C15 C20 1.502(5) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C18 H18D 0.9800 . ? C18 H18E 0.9800 . ? C18 H18F 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.516(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.517(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.533(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.520(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.520(4) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.536(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.522(5) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.524(5) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? 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 C1 Ir1 C5 38.67(13) . . ? C1 Ir1 C4 64.99(12) . . ? C5 Ir1 C4 38.28(12) . . ? C1 Ir1 C2 38.94(11) . . ? C5 Ir1 C2 64.10(12) . . ? C4 Ir1 C2 64.16(12) . . ? C1 Ir1 C3 64.41(11) . . ? C5 Ir1 C3 63.94(12) . . ? C4 Ir1 C3 38.71(12) . . ? C2 Ir1 C3 37.48(11) . . ? C1 Ir1 S1 106.39(8) . . ? C5 Ir1 S1 93.06(8) . . ? C4 Ir1 S1 114.97(9) . . ? C2 Ir1 S1 144.49(8) . . ? C3 Ir1 S1 153.57(9) . . ? C1 Ir1 S2 98.72(9) . . ? C5 Ir1 S2 132.52(10) . . ? C4 Ir1 S2 160.60(9) . . ? C2 Ir1 S2 96.62(8) . . ? C3 Ir1 S2 126.06(9) . . ? S1 Ir1 S2 78.67(3) . . ? C1 Ir1 Cl1 157.89(8) . . ? C5 Ir1 Cl1 133.33(10) . . ? C4 Ir1 Cl1 98.51(9) . . ? C2 Ir1 Cl1 121.76(8) . . ? C3 Ir1 Cl1 93.48(8) . . ? S1 Ir1 Cl1 93.74(3) . . ? S2 Ir1 Cl1 94.05(3) . . ? C11 Ir2 C15 38.51(12) . . ? C11 Ir2 C14 65.18(11) . . ? C15 Ir2 C14 39.08(11) . . ? C11 Ir2 C12 38.76(11) . . ? C15 Ir2 C12 64.29(12) . . ? C14 Ir2 C12 64.34(12) . . ? C11 Ir2 C13 63.98(11) . . ? C15 Ir2 C13 64.00(12) . . ? C14 Ir2 C13 38.34(12) . . ? C12 Ir2 C13 37.50(11) . . ? C11 Ir2 S1 113.52(9) . . ? C15 Ir2 S1 92.89(9) . . ? C14 Ir2 S1 108.44(9) . . ? C12 Ir2 S1 152.28(8) . . ? C13 Ir2 S1 146.35(9) . . ? C11 Ir2 Cl2 153.06(8) . . ? C15 Ir2 Cl2 139.60(8) . . ? C14 Ir2 Cl2 101.76(8) . . ? C12 Ir2 Cl2 114.81(8) . . ? C13 Ir2 Cl2 90.92(8) . . ? S1 Ir2 Cl2 92.70(3) . . ? C11 Ir2 S2 98.64(8) . . ? C15 Ir2 S2 127.99(8) . . ? C14 Ir2 S2 163.75(8) . . ? C12 Ir2 S2 102.44(8) . . ? C13 Ir2 S2 134.65(9) . . ? S1 Ir2 S2 78.62(3) . . ? Cl2 Ir2 S2 92.31(2) . . ? C21 S1 Ir2 110.54(10) . . ? C21 S1 Ir1 111.40(11) . . ? Ir2 S1 Ir1 102.27(3) . . ? C26 S2 Ir1 109.79(11) . . ? C26 S2 Ir2 109.11(10) . . ? Ir1 S2 Ir2 100.14(3) . . ? C5 C1 C2 107.4(3) . . ? C5 C1 C6 126.4(3) . . ? C2 C1 C6 125.9(3) . . ? C5 C1 Ir1 71.85(18) . . ? C2 C1 Ir1 72.30(17) . . ? C6 C1 Ir1 126.7(2) . . ? C3 C2 C1 108.3(3) . . ? C3 C2 C7 127.2(3) . . ? C1 C2 C7 124.5(3) . . ? C3 C2 Ir1 71.51(17) . . ? C1 C2 Ir1 68.76(17) . . ? C7 C2 Ir1 126.9(2) . . ? C2 C3 C4 108.5(3) . . ? C2 C3 C8 126.8(3) . . ? C4 C3 C8 124.7(3) . . ? C2 C3 Ir1 71.00(17) . . ? C4 C3 Ir1 69.98(17) . . ? C8 C3 Ir1 125.8(2) . . ? C5 C4 C3 107.1(3) . . ? C5 C4 C9 128.4(3) . . ? C3 C4 C9 124.2(3) . . ? C5 C4 Ir1 70.67(18) . . ? C3 C4 Ir1 71.31(17) . . ? C9 C4 Ir1 128.3(2) . . ? C4 C5 C1 108.7(3) . . ? C4 C5 C10 127.0(3) . . ? C1 C5 C10 124.3(3) . . ? C4 C5 Ir1 71.04(17) . . ? C1 C5 Ir1 69.48(17) . . ? C10 C5 Ir1 126.3(2) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C15 C11 C12 107.8(3) . . ? C15 C11 C16 126.9(3) . . ? C12 C11 C16 124.9(3) . . ? C15 C11 Ir2 70.78(17) . . ? C12 C11 Ir2 72.13(17) . . ? C16 C11 Ir2 129.0(2) . . ? C13 C12 C11 107.9(3) . . ? C13 C12 C17 127.4(3) . . ? C11 C12 C17 124.5(3) . . ? C13 C12 Ir2 71.83(18) . . ? C11 C12 Ir2 69.11(17) . . ? C17 C12 Ir2 127.3(2) . . ? C12 C13 C14 109.0(3) . . ? C12 C13 C18 126.3(3) . . ? C14 C13 C18 124.7(3) . . ? C12 C13 Ir2 70.68(17) . . ? C14 C13 Ir2 69.25(16) . . ? C18 C13 Ir2 125.5(2) . . ? C13 C14 C15 106.7(3) . . ? C13 C14 C19 126.4(3) . . ? C15 C14 C19 126.7(3) . . ? C13 C14 Ir2 72.41(17) . . ? C15 C14 Ir2 69.99(16) . . ? C19 C14 Ir2 126.2(2) . . ? C11 C15 C14 108.6(3) . . ? C11 C15 C20 126.4(3) . . ? C14 C15 C20 125.1(3) . . ? C11 C15 Ir2 70.71(17) . . ? C14 C15 Ir2 70.93(16) . . ? C20 C15 Ir2 125.3(2) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C13 C18 H18D 109.5 . . ? H18A C18 H18D 141.1 . . ? H18B C18 H18D 56.3 . . ? H18C C18 H18D 56.3 . . ? C13 C18 H18E 109.5 . . ? H18A C18 H18E 56.3 . . ? H18B C18 H18E 141.1 . . ? H18C C18 H18E 56.3 . . ? H18D C18 H18E 109.5 . . ? C13 C18 H18F 109.5 . . ? H18A C18 H18F 56.3 . . ? H18B C18 H18F 56.3 . . ? H18C C18 H18F 141.1 . . ? H18D C18 H18F 109.5 . . ? H18E C18 H18F 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 S1 109.8(2) . . ? C22 C21 H21A 109.7 . . ? S1 C21 H21A 109.7 . . ? C22 C21 H21B 109.7 . . ? S1 C21 H21B 109.7 . . ? H21A C21 H21B 108.2 . . ? C21 C22 C23 114.8(3) . . ? C21 C22 H22A 108.6 . . ? C23 C22 H22A 108.6 . . ? C21 C22 H22B 108.6 . . ? C23 C22 H22B 108.6 . . ? H22A C22 H22B 107.5 . . ? C22 C23 C24 112.5(3) . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23B 109.1 . . ? C24 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C25 C24 C23 114.5(3) . . ? C25 C24 H24A 108.6 . . ? C23 C24 H24A 108.6 . . ? C25 C24 H24B 108.6 . . ? C23 C24 H24B 108.6 . . ? H24A C24 H24B 107.6 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 S2 112.1(2) . . ? C27 C26 H26A 109.2 . . ? S2 C26 H26A 109.2 . . ? C27 C26 H26B 109.2 . . ? S2 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? C26 C27 C28 112.6(3) . . ? C26 C27 H27A 109.1 . . ? C28 C27 H27A 109.1 . . ? C26 C27 H27B 109.1 . . ? C28 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? C29 C28 C27 113.5(3) . . ? C29 C28 H28A 108.9 . . ? C27 C28 H28A 108.9 . . ? C29 C28 H28B 108.9 . . ? C27 C28 H28B 108.9 . . ? H28A C28 H28B 107.7 . . ? C28 C29 C30 113.0(3) . . ? C28 C29 H29A 109.0 . . ? C30 C29 H29A 109.0 . . ? C28 C29 H29B 109.0 . . ? C30 C29 H29B 109.0 . . ? H29A C29 H29B 107.8 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? 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 C11 Ir2 S1 C21 142.47(15) . . . . ? C15 Ir2 S1 C21 108.82(14) . . . . ? C14 Ir2 S1 C21 72.19(14) . . . . ? C12 Ir2 S1 C21 141.9(2) . . . . ? C13 Ir2 S1 C21 64.58(18) . . . . ? Cl2 Ir2 S1 C21 -31.15(12) . . . . ? S2 Ir2 S1 C21 -122.97(12) . . . . ? C11 Ir2 S1 Ir1 -98.84(9) . . . . ? C15 Ir2 S1 Ir1 -132.48(9) . . . . ? C14 Ir2 S1 Ir1 -169.11(8) . . . . ? C12 Ir2 S1 Ir1 -99.39(18) . . . . ? C13 Ir2 S1 Ir1 -176.73(14) . . . . ? Cl2 Ir2 S1 Ir1 87.55(3) . . . . ? S2 Ir2 S1 Ir1 -4.27(3) . . . . ? C1 Ir1 S1 C21 -141.76(15) . . . . ? C5 Ir1 S1 C21 -104.81(15) . . . . ? C4 Ir1 S1 C21 -72.19(15) . . . . ? C2 Ir1 S1 C21 -152.11(18) . . . . ? C3 Ir1 S1 C21 -76.6(2) . . . . ? S2 Ir1 S1 C21 122.38(11) . . . . ? Cl1 Ir1 S1 C21 28.99(11) . . . . ? C1 Ir1 S1 Ir2 100.16(10) . . . . ? C5 Ir1 S1 Ir2 137.10(10) . . . . ? C4 Ir1 S1 Ir2 169.72(10) . . . . ? C2 Ir1 S1 Ir2 89.80(14) . . . . ? C3 Ir1 S1 Ir2 165.33(18) . . . . ? S2 Ir1 S1 Ir2 4.29(3) . . . . ? Cl1 Ir1 S1 Ir2 -89.10(3) . . . . ? C1 Ir1 S2 C26 136.03(14) . . . . ? C5 Ir1 S2 C26 157.43(15) . . . . ? C4 Ir1 S2 C26 104.5(3) . . . . ? C2 Ir1 S2 C26 96.79(14) . . . . ? C3 Ir1 S2 C26 71.43(15) . . . . ? S1 Ir1 S2 C26 -118.87(11) . . . . ? Cl1 Ir1 S2 C26 -25.86(11) . . . . ? C1 Ir1 S2 Ir2 -109.27(9) . . . . ? C5 Ir1 S2 Ir2 -87.87(12) . . . . ? C4 Ir1 S2 Ir2 -140.8(3) . . . . ? C2 Ir1 S2 Ir2 -148.52(8) . . . . ? C3 Ir1 S2 Ir2 -173.88(10) . . . . ? S1 Ir1 S2 Ir2 -4.18(2) . . . . ? Cl1 Ir1 S2 Ir2 88.83(3) . . . . ? C11 Ir2 S2 C26 -128.19(14) . . . . ? C15 Ir2 S2 C26 -155.87(16) . . . . ? C14 Ir2 S2 C26 -123.1(3) . . . . ? C12 Ir2 S2 C26 -88.92(14) . . . . ? C13 Ir2 S2 C26 -66.46(16) . . . . ? S1 Ir2 S2 C26 119.41(12) . . . . ? Cl2 Ir2 S2 C26 27.12(12) . . . . ? C11 Ir2 S2 Ir1 116.59(9) . . . . ? C15 Ir2 S2 Ir1 88.91(11) . . . . ? C14 Ir2 S2 Ir1 121.7(3) . . . . ? C12 Ir2 S2 Ir1 155.86(8) . . . . ? C13 Ir2 S2 Ir1 178.32(11) . . . . ? S1 Ir2 S2 Ir1 4.19(2) . . . . ? Cl2 Ir2 S2 Ir1 -88.09(3) . . . . ? C4 Ir1 C1 C5 -36.55(18) . . . . ? C2 Ir1 C1 C5 -115.7(3) . . . . ? C3 Ir1 C1 C5 -79.56(19) . . . . ? S1 Ir1 C1 C5 73.83(17) . . . . ? S2 Ir1 C1 C5 154.51(16) . . . . ? Cl1 Ir1 C1 C5 -80.9(3) . . . . ? C5 Ir1 C1 C2 115.7(3) . . . . ? C4 Ir1 C1 C2 79.17(19) . . . . ? C3 Ir1 C1 C2 36.17(18) . . . . ? S1 Ir1 C1 C2 -170.44(15) . . . . ? S2 Ir1 C1 C2 -89.76(17) . . . . ? Cl1 Ir1 C1 C2 34.8(4) . . . . ? C5 Ir1 C1 C6 -122.3(4) . . . . ? C4 Ir1 C1 C6 -158.9(4) . . . . ? C2 Ir1 C1 C6 121.9(4) . . . . ? C3 Ir1 C1 C6 158.1(4) . . . . ? S1 Ir1 C1 C6 -48.5(3) . . . . ? S2 Ir1 C1 C6 32.2(3) . . . . ? Cl1 Ir1 C1 C6 156.7(2) . . . . ? C5 C1 C2 C3 2.9(3) . . . . ? C6 C1 C2 C3 176.2(3) . . . . ? Ir1 C1 C2 C3 -60.9(2) . . . . ? C5 C1 C2 C7 -175.3(3) . . . . ? C6 C1 C2 C7 -1.9(5) . . . . ? Ir1 C1 C2 C7 121.0(3) . . . . ? C5 C1 C2 Ir1 63.7(2) . . . . ? C6 C1 C2 Ir1 -122.9(3) . . . . ? C1 Ir1 C2 C3 119.0(3) . . . . ? C5 Ir1 C2 C3 80.3(2) . . . . ? C4 Ir1 C2 C3 37.51(18) . . . . ? S1 Ir1 C2 C3 134.92(16) . . . . ? S2 Ir1 C2 C3 -145.32(17) . . . . ? Cl1 Ir1 C2 C3 -46.4(2) . . . . ? C5 Ir1 C2 C1 -38.74(18) . . . . ? C4 Ir1 C2 C1 -81.5(2) . . . . ? C3 Ir1 C2 C1 -119.0(3) . . . . ? S1 Ir1 C2 C1 15.9(3) . . . . ? S2 Ir1 C2 C1 95.69(17) . . . . ? Cl1 Ir1 C2 C1 -165.37(15) . . . . ? C1 Ir1 C2 C7 -117.9(4) . . . . ? C5 Ir1 C2 C7 -156.6(3) . . . . ? C4 Ir1 C2 C7 160.6(3) . . . . ? C3 Ir1 C2 C7 123.1(4) . . . . ? S1 Ir1 C2 C7 -102.0(3) . . . . ? S2 Ir1 C2 C7 -22.2(3) . . . . ? Cl1 Ir1 C2 C7 76.7(3) . . . . ? C1 C2 C3 C4 -1.1(3) . . . . ? C7 C2 C3 C4 177.0(3) . . . . ? Ir1 C2 C3 C4 -60.2(2) . . . . ? C1 C2 C3 C8 -179.9(3) . . . . ? C7 C2 C3 C8 -1.8(5) . . . . ? Ir1 C2 C3 C8 121.0(3) . . . . ? C1 C2 C3 Ir1 59.2(2) . . . . ? C7 C2 C3 Ir1 -122.7(3) . . . . ? C1 Ir1 C3 C2 -37.55(18) . . . . ? C5 Ir1 C3 C2 -80.7(2) . . . . ? C4 Ir1 C3 C2 -118.8(3) . . . . ? S1 Ir1 C3 C2 -112.4(2) . . . . ? S2 Ir1 C3 C2 44.4(2) . . . . ? Cl1 Ir1 C3 C2 141.93(17) . . . . ? C1 Ir1 C3 C4 81.3(2) . . . . ? C5 Ir1 C3 C4 38.09(19) . . . . ? C2 Ir1 C3 C4 118.8(3) . . . . ? S1 Ir1 C3 C4 6.4(3) . . . . ? S2 Ir1 C3 C4 163.16(15) . . . . ? Cl1 Ir1 C3 C4 -99.26(17) . . . . ? C1 Ir1 C3 C8 -159.8(3) . . . . ? C5 Ir1 C3 C8 157.1(3) . . . . ? C4 Ir1 C3 C8 119.0(4) . . . . ? C2 Ir1 C3 C8 -122.2(4) . . . . ? S1 Ir1 C3 C8 125.4(3) . . . . ? S2 Ir1 C3 C8 -77.9(3) . . . . ? Cl1 Ir1 C3 C8 19.7(3) . . . . ? C2 C3 C4 C5 -1.1(3) . . . . ? C8 C3 C4 C5 177.7(3) . . . . ? Ir1 C3 C4 C5 -62.0(2) . . . . ? C2 C3 C4 C9 -175.0(3) . . . . ? C8 C3 C4 C9 3.8(5) . . . . ? Ir1 C3 C4 C9 124.1(3) . . . . ? C2 C3 C4 Ir1 60.9(2) . . . . ? C8 C3 C4 Ir1 -120.3(3) . . . . ? C1 Ir1 C4 C5 36.92(19) . . . . ? C2 Ir1 C4 C5 80.2(2) . . . . ? C3 Ir1 C4 C5 116.6(3) . . . . ? S1 Ir1 C4 C5 -60.3(2) . . . . ? S2 Ir1 C4 C5 71.7(3) . . . . ? Cl1 Ir1 C4 C5 -158.51(18) . . . . ? C1 Ir1 C4 C3 -79.63(19) . . . . ? C5 Ir1 C4 C3 -116.6(3) . . . . ? C2 Ir1 C4 C3 -36.33(17) . . . . ? S1 Ir1 C4 C3 -176.88(15) . . . . ? S2 Ir1 C4 C3 -44.8(4) . . . . ? Cl1 Ir1 C4 C3 84.93(17) . . . . ? C1 Ir1 C4 C9 161.1(4) . . . . ? C5 Ir1 C4 C9 124.2(4) . . . . ? C2 Ir1 C4 C9 -155.6(4) . . . . ? C3 Ir1 C4 C9 -119.2(4) . . . . ? S1 Ir1 C4 C9 63.9(3) . . . . ? S2 Ir1 C4 C9 -164.1(2) . . . . ? Cl1 Ir1 C4 C9 -34.3(3) . . . . ? C3 C4 C5 C1 2.9(3) . . . . ? C9 C4 C5 C1 176.4(3) . . . . ? Ir1 C4 C5 C1 -59.5(2) . . . . ? C3 C4 C5 C10 -176.0(3) . . . . ? C9 C4 C5 C10 -2.4(5) . . . . ? Ir1 C4 C5 C10 121.6(3) . . . . ? C3 C4 C5 Ir1 62.4(2) . . . . ? C9 C4 C5 Ir1 -124.1(3) . . . . ? C2 C1 C5 C4 -3.6(3) . . . . ? C6 C1 C5 C4 -176.9(3) . . . . ? Ir1 C1 C5 C4 60.5(2) . . . . ? C2 C1 C5 C10 175.3(3) . . . . ? C6 C1 C5 C10 2.0(5) . . . . ? Ir1 C1 C5 C10 -120.6(3) . . . . ? C2 C1 C5 Ir1 -64.0(2) . . . . ? C6 C1 C5 Ir1 122.6(3) . . . . ? C1 Ir1 C5 C4 -119.4(3) . . . . ? C2 Ir1 C5 C4 -80.4(2) . . . . ? C3 Ir1 C5 C4 -38.52(19) . . . . ? S1 Ir1 C5 C4 127.93(18) . . . . ? S2 Ir1 C5 C4 -154.66(16) . . . . ? Cl1 Ir1 C5 C4 29.9(2) . . . . ? C4 Ir1 C5 C1 119.4(3) . . . . ? C2 Ir1 C5 C1 39.00(17) . . . . ? C3 Ir1 C5 C1 80.89(19) . . . . ? S1 Ir1 C5 C1 -112.67(17) . . . . ? S2 Ir1 C5 C1 -35.3(2) . . . . ? Cl1 Ir1 C5 C1 149.27(14) . . . . ? C1 Ir1 C5 C10 118.2(4) . . . . ? C4 Ir1 C5 C10 -122.4(4) . . . . ? C2 Ir1 C5 C10 157.2(4) . . . . ? C3 Ir1 C5 C10 -161.0(4) . . . . ? S1 Ir1 C5 C10 5.5(3) . . . . ? S2 Ir1 C5 C10 82.9(4) . . . . ? Cl1 Ir1 C5 C10 -92.6(3) . . . . ? C14 Ir2 C11 C15 37.60(18) . . . . ? C12 Ir2 C11 C15 116.9(2) . . . . ? C13 Ir2 C11 C15 80.22(19) . . . . ? S1 Ir2 C11 C15 -62.70(18) . . . . ? Cl2 Ir2 C11 C15 103.1(2) . . . . ? S2 Ir2 C11 C15 -143.98(16) . . . . ? C15 Ir2 C11 C12 -116.9(2) . . . . ? C14 Ir2 C11 C12 -79.29(19) . . . . ? C13 Ir2 C11 C12 -36.67(18) . . . . ? S1 Ir2 C11 C12 -179.59(15) . . . . ? Cl2 Ir2 C11 C12 -13.8(3) . . . . ? S2 Ir2 C11 C12 99.13(17) . . . . ? C15 Ir2 C11 C16 122.3(4) . . . . ? C14 Ir2 C11 C16 159.9(3) . . . . ? C12 Ir2 C11 C16 -120.8(4) . . . . ? C13 Ir2 C11 C16 -157.4(3) . . . . ? S1 Ir2 C11 C16 59.6(3) . . . . ? Cl2 Ir2 C11 C16 -134.5(2) . . . . ? S2 Ir2 C11 C16 -21.6(3) . . . . ? C15 C11 C12 C13 -0.5(3) . . . . ? C16 C11 C12 C13 -172.8(3) . . . . ? Ir2 C11 C12 C13 61.7(2) . . . . ? C15 C11 C12 C17 176.2(3) . . . . ? C16 C11 C12 C17 3.9(5) . . . . ? Ir2 C11 C12 C17 -121.7(3) . . . . ? C15 C11 C12 Ir2 -62.2(2) . . . . ? C16 C11 C12 Ir2 125.5(3) . . . . ? C11 Ir2 C12 C13 -118.2(3) . . . . ? C15 Ir2 C12 C13 -80.1(2) . . . . ? C14 Ir2 C12 C13 -36.55(18) . . . . ? S1 Ir2 C12 C13 -117.4(2) . . . . ? Cl2 Ir2 C12 C13 55.01(19) . . . . ? S2 Ir2 C12 C13 153.49(17) . . . . ? C15 Ir2 C12 C11 38.05(17) . . . . ? C14 Ir2 C12 C11 81.62(19) . . . . ? C13 Ir2 C12 C11 118.2(3) . . . . ? S1 Ir2 C12 C11 0.8(3) . . . . ? Cl2 Ir2 C12 C11 173.17(15) . . . . ? S2 Ir2 C12 C11 -88.34(17) . . . . ? C11 Ir2 C12 C17 118.2(3) . . . . ? C15 Ir2 C12 C17 156.2(3) . . . . ? C14 Ir2 C12 C17 -160.2(3) . . . . ? C13 Ir2 C12 C17 -123.7(4) . . . . ? S1 Ir2 C12 C17 119.0(3) . . . . ? Cl2 Ir2 C12 C17 -68.7(3) . . . . ? S2 Ir2 C12 C17 29.8(3) . . . . ? C11 C12 C13 C14 -1.1(3) . . . . ? C17 C12 C13 C14 -177.6(3) . . . . ? Ir2 C12 C13 C14 58.8(2) . . . . ? C11 C12 C13 C18 179.6(3) . . . . ? C17 C12 C13 C18 3.1(5) . . . . ? Ir2 C12 C13 C18 -120.5(3) . . . . ? C11 C12 C13 Ir2 -60.0(2) . . . . ? C17 C12 C13 Ir2 123.5(3) . . . . ? C11 Ir2 C13 C12 37.89(18) . . . . ? C15 Ir2 C13 C12 80.9(2) . . . . ? C14 Ir2 C13 C12 120.1(3) . . . . ? S1 Ir2 C13 C12 131.78(17) . . . . ? Cl2 Ir2 C13 C12 -131.95(17) . . . . ? S2 Ir2 C13 C12 -37.8(2) . . . . ? C11 Ir2 C13 C14 -82.19(19) . . . . ? C15 Ir2 C13 C14 -39.14(17) . . . . ? C12 Ir2 C13 C14 -120.1(3) . . . . ? S1 Ir2 C13 C14 11.7(3) . . . . ? Cl2 Ir2 C13 C14 107.96(16) . . . . ? S2 Ir2 C13 C14 -157.87(14) . . . . ? C11 Ir2 C13 C18 159.3(3) . . . . ? C15 Ir2 C13 C18 -157.6(3) . . . . ? C14 Ir2 C13 C18 -118.5(4) . . . . ? C12 Ir2 C13 C18 121.4(4) . . . . ? S1 Ir2 C13 C18 -106.8(3) . . . . ? Cl2 Ir2 C13 C18 -10.5(3) . . . . ? S2 Ir2 C13 C18 83.6(3) . . . . ? C12 C13 C14 C15 2.3(3) . . . . ? C18 C13 C14 C15 -178.4(3) . . . . ? Ir2 C13 C14 C15 61.98(19) . . . . ? C12 C13 C14 C19 177.9(3) . . . . ? C18 C13 C14 C19 -2.8(5) . . . . ? Ir2 C13 C14 C19 -122.4(3) . . . . ? C12 C13 C14 Ir2 -59.7(2) . . . . ? C18 C13 C14 Ir2 119.6(3) . . . . ? C11 Ir2 C14 C13 78.79(19) . . . . ? C15 Ir2 C14 C13 115.8(3) . . . . ? C12 Ir2 C14 C13 35.76(17) . . . . ? S1 Ir2 C14 C13 -173.20(15) . . . . ? Cl2 Ir2 C14 C13 -76.30(17) . . . . ? S2 Ir2 C14 C13 73.2(4) . . . . ? C11 Ir2 C14 C15 -37.06(18) . . . . ? C12 Ir2 C14 C15 -80.09(19) . . . . ? C13 Ir2 C14 C15 -115.8(3) . . . . ? S1 Ir2 C14 C15 70.95(18) . . . . ? Cl2 Ir2 C14 C15 167.85(17) . . . . ? S2 Ir2 C14 C15 -42.7(4) . . . . ? C11 Ir2 C14 C19 -158.5(3) . . . . ? C15 Ir2 C14 C19 -121.5(4) . . . . ? C12 Ir2 C14 C19 158.5(3) . . . . ? C13 Ir2 C14 C19 122.7(3) . . . . ? S1 Ir2 C14 C19 -50.5(3) . . . . ? Cl2 Ir2 C14 C19 46.4(3) . . . . ? S2 Ir2 C14 C19 -164.1(2) . . . . ? C12 C11 C15 C14 1.9(3) . . . . ? C16 C11 C15 C14 174.0(3) . . . . ? Ir2 C11 C15 C14 -61.1(2) . . . . ? C12 C11 C15 C20 -176.8(3) . . . . ? C16 C11 C15 C20 -4.7(5) . . . . ? Ir2 C11 C15 C20 120.1(3) . . . . ? C12 C11 C15 Ir2 63.1(2) . . . . ? C16 C11 C15 Ir2 -124.8(3) . . . . ? C13 C14 C15 C11 -2.6(3) . . . . ? C19 C14 C15 C11 -178.2(3) . . . . ? Ir2 C14 C15 C11 61.0(2) . . . . ? C13 C14 C15 C20 176.2(3) . . . . ? C19 C14 C15 C20 0.6(5) . . . . ? Ir2 C14 C15 C20 -120.2(3) . . . . ? C13 C14 C15 Ir2 -63.6(2) . . . . ? C19 C14 C15 Ir2 120.8(3) . . . . ? C14 Ir2 C15 C11 -118.5(3) . . . . ? C12 Ir2 C15 C11 -38.29(17) . . . . ? C13 Ir2 C15 C11 -80.15(19) . . . . ? S1 Ir2 C15 C11 125.33(16) . . . . ? Cl2 Ir2 C15 C11 -137.09(15) . . . . ? S2 Ir2 C15 C11 47.5(2) . . . . ? C11 Ir2 C15 C14 118.5(3) . . . . ? C12 Ir2 C15 C14 80.3(2) . . . . ? C13 Ir2 C15 C14 38.40(18) . . . . ? S1 Ir2 C15 C14 -116.12(18) . . . . ? Cl2 Ir2 C15 C14 -18.5(3) . . . . ? S2 Ir2 C15 C14 166.08(15) . . . . ? C11 Ir2 C15 C20 -121.5(3) . . . . ? C14 Ir2 C15 C20 120.0(3) . . . . ? C12 Ir2 C15 C20 -159.7(3) . . . . ? C13 Ir2 C15 C20 158.4(3) . . . . ? S1 Ir2 C15 C20 3.9(3) . . . . ? Cl2 Ir2 C15 C20 101.5(3) . . . . ? S2 Ir2 C15 C20 -73.9(3) . . . . ? Ir2 S1 C21 C22 175.18(19) . . . . ? Ir1 S1 C21 C22 62.2(2) . . . . ? S1 C21 C22 C23 169.8(3) . . . . ? C21 C22 C23 C24 172.4(3) . . . . ? C22 C23 C24 C25 60.5(4) . . . . ? Ir1 S2 C26 C27 -70.5(2) . . . . ? Ir2 S2 C26 C27 -179.3(2) . . . . ? S2 C26 C27 C28 179.7(2) . . . . ? C26 C27 C28 C29 -72.4(4) . . . . ? C27 C28 C29 C30 176.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 32.58 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.459 _refine_diff_density_min -1.698 _refine_diff_density_rms 0.199 #===end data_jonmg18 _publ_contact_author_name 'William D. Jones' _publ_contact_author_address 'Department of Chemistry, University of Rochester, Rochester, New York 14627' _publ_contact_author_email 'jones@chem.rochester.edu' _publ_requested_journal 'Organometallics' _publ_section_title ; Carbon-Sulfur Bond Cleavage of Methyl Substituted Thiophenes ; loop_ _publ_author_name 'Matthew R. Grochowski' 'William W. Brennessel' 'William D. Jones*' _publ_author_address ; Department of Chemistry, University of Rochester, Rochester, NY 14627; ; _publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Bruker (2007). SAINT V7.46A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2007). APEX2 V2.2-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (2007). SADABS V2007/4, University of G\"ottingen, Germany. Sheldrick, G. M. (2008). Acta. Cryst. A64, 112-122. ; _vrf_PLAT041_jonmg18 ; PROBLEM: _C Calc. and Rep. SumFormula Strings Differ .... ? RESPONSE: The bridging hydride atom could not be located in the difference Fourier map. It was included in the molecular formula, but not in the atom list. ; _vrf_PLAT042_jonmg18 ; PROBLEM: _C Calc. and Rep. MoietyFormula Strings Differ .... ? RESPONSE: See above. ; _vrf_PLAT068_jonmg18 ; PROBLEM: _C Reported F000 Differs from Calcd (or Missing)... ? RESPONSE: See above. ; _vrf_FORMU01_jonmg18 ; PROBLEM: _G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C26 H42 Cl2 Ir2 O1 S1 Atom count from the _atom_site data: C26 H41 Cl2 Ir2 O1 S1 RESPONSE: See above. ; _vrf_CELLZ01_jonmg18 ; PROBLEM: _G Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C26 H42 Cl2 Ir2 O S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 208.00 208.00 0.00 H 336.00 328.00 8.00 Cl 16.00 16.00 0.00 Ir 16.00 16.00 0.00 O 8.00 8.00 0.00 S 8.00 8.00 0.00 RESPONSE: See above. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; [Cp*IrCl]2(mu-H)(mu-S-3hexyl-2-one), 8 ; _chemical_name_common jonmg18 _chemical_melting_point ? _chemical_formula_moiety 'C26 H42 Cl2 Ir2 O S' _chemical_formula_sum 'C26 H42 Cl2 Ir2 O S' _chemical_formula_weight 857.96 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' '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' 'Cl' 'Cl' 0.1484 0.1585 '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 orthorhombic _symmetry_space_group_name_H-M 'P c a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 17.881(4) _cell_length_b 13.857(3) _cell_length_c 22.402(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5551(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 4068 _cell_measurement_theta_min 2.86 _cell_measurement_theta_max 37.44 _exptl_crystal_description plate _exptl_crystal_colour red-orange _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.053 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3280 _exptl_absorpt_coefficient_mu 9.865 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1036 _exptl_absorpt_correction_T_max 0.6183 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _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 SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 129413 _diffrn_reflns_av_R_equivalents 0.0721 _diffrn_reflns_av_sigmaI/netI 0.0641 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 37.78 _reflns_number_total 29379 _reflns_number_gt 24140 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'SAINT (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0160P)^2^+15.7537P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), 14264 Friedel pairs, Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.012(4) _refine_ls_number_reflns 29379 _refine_ls_number_parameters 601 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0762 _refine_ls_wR_factor_gt 0.0675 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.003 _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 Ir1 Ir 0.280487(10) 0.400401(12) 0.917779(8) 0.01241(3) Uani 1 1 d . . . Ir2 Ir 0.356914(10) 0.353524(11) 0.807233(8) 0.01184(3) Uani 1 1 d . . . Cl1 Cl 0.24079(7) 0.23436(7) 0.92360(5) 0.0168(2) Uani 1 1 d . . . Cl2 Cl 0.39847(7) 0.51877(8) 0.80027(6) 0.0181(2) Uani 1 1 d . . . S1 S 0.23774(7) 0.42138(8) 0.82032(5) 0.01268(19) Uani 1 1 d . . . O1 O 0.1476(2) 0.2778(3) 0.70777(18) 0.0235(8) Uani 1 1 d . . . C1 C 0.2982(3) 0.5467(4) 0.9504(2) 0.0175(9) Uani 1 1 d . . . C2 C 0.2220(3) 0.5192(3) 0.9622(2) 0.0157(8) Uani 1 1 d . . . C3 C 0.2216(3) 0.4369(4) 0.9995(2) 0.0204(10) Uani 1 1 d . . . C4 C 0.2995(3) 0.4134(4) 1.0138(2) 0.0206(10) Uani 1 1 d . . . C5 C 0.3460(3) 0.4818(4) 0.9832(2) 0.0183(9) Uani 1 1 d . . . C6 C 0.3224(3) 0.6383(4) 0.9201(3) 0.0228(10) Uani 1 1 d . . . H6A H 0.3241 0.6907 0.9494 0.034 Uiso 1 1 calc R . . H6B H 0.2867 0.6546 0.8885 0.034 Uiso 1 1 calc R . . H6C H 0.3722 0.6292 0.9027 0.034 Uiso 1 1 calc R . . C7 C 0.1549(3) 0.5710(4) 0.9380(3) 0.0229(10) Uani 1 1 d . . . H7A H 0.1432 0.6263 0.9637 0.034 Uiso 1 1 calc R . . H7B H 0.1121 0.5269 0.9372 0.034 Uiso 1 1 calc R . . H7C H 0.1655 0.5937 0.8975 0.034 Uiso 1 1 calc R . . C8 C 0.1548(3) 0.3852(4) 1.0230(3) 0.0238(11) Uani 1 1 d . . . H8A H 0.1441 0.4075 1.0636 0.036 Uiso 1 1 calc R . . H8B H 0.1646 0.3156 1.0235 0.036 Uiso 1 1 calc R . . H8C H 0.1117 0.3985 0.9973 0.036 Uiso 1 1 calc R . . C9 C 0.3255(4) 0.3352(5) 1.0547(3) 0.0305(13) Uani 1 1 d . . . H9A H 0.3275 0.3599 1.0957 0.046 Uiso 1 1 calc R . . H9B H 0.3754 0.3137 1.0425 0.046 Uiso 1 1 calc R . . H9C H 0.2906 0.2808 1.0527 0.046 Uiso 1 1 calc R . . C10 C 0.4293(3) 0.4877(4) 0.9851(3) 0.0269(12) Uani 1 1 d . . . H10A H 0.4446 0.5332 1.0163 0.040 Uiso 1 1 calc R . . H10B H 0.4481 0.5101 0.9464 0.040 Uiso 1 1 calc R . . H10C H 0.4500 0.4238 0.9939 0.040 Uiso 1 1 calc R . . C11 C 0.3509(3) 0.2029(3) 0.7798(2) 0.0157(9) Uani 1 1 d . . . C12 C 0.3647(3) 0.2608(3) 0.7274(2) 0.0156(8) Uani 1 1 d . . . C13 C 0.4342(3) 0.3107(3) 0.7363(2) 0.0159(8) Uani 1 1 d . . . C14 C 0.4637(3) 0.2846(3) 0.7939(2) 0.0168(9) Uani 1 1 d . . . C15 C 0.4131(3) 0.2164(3) 0.8194(2) 0.0166(9) Uani 1 1 d . . . C16 C 0.2906(3) 0.1283(3) 0.7856(2) 0.0191(9) Uani 1 1 d . . . H16A H 0.3062 0.0690 0.7653 0.029 Uiso 1 1 calc R . . H16B H 0.2445 0.1525 0.7674 0.029 Uiso 1 1 calc R . . H16C H 0.2818 0.1147 0.8280 0.029 Uiso 1 1 calc R . . C17 C 0.3198(3) 0.2581(4) 0.6716(2) 0.0217(10) Uani 1 1 d . . . H17A H 0.3419 0.2116 0.6437 0.033 Uiso 1 1 calc R . . H17B H 0.3193 0.3223 0.6533 0.033 Uiso 1 1 calc R . . H17C H 0.2684 0.2386 0.6810 0.033 Uiso 1 1 calc R . . C18 C 0.4702(3) 0.3777(4) 0.6919(3) 0.0217(10) Uani 1 1 d . . . H18A H 0.5225 0.3587 0.6859 0.032 Uiso 1 1 calc R . . H18B H 0.4683 0.4439 0.7071 0.032 Uiso 1 1 calc R . . H18C H 0.4434 0.3741 0.6538 0.032 Uiso 1 1 calc R . . C19 C 0.5364(3) 0.3198(4) 0.8187(3) 0.0249(11) Uani 1 1 d . . . H19A H 0.5777 0.2847 0.7998 0.037 Uiso 1 1 calc R . . H19B H 0.5374 0.3087 0.8619 0.037 Uiso 1 1 calc R . . H19C H 0.5416 0.3889 0.8106 0.037 Uiso 1 1 calc R . . C20 C 0.4242(3) 0.1641(4) 0.8776(3) 0.0230(10) Uani 1 1 d . . . H20A H 0.4458 0.1003 0.8698 0.035 Uiso 1 1 calc R . . H20B H 0.3759 0.1566 0.8977 0.035 Uiso 1 1 calc R . . H20C H 0.4582 0.2012 0.9031 0.035 Uiso 1 1 calc R . . C21 C 0.1613(2) 0.3352(3) 0.8072(2) 0.0141(7) Uani 1 1 d . . . H21A H 0.1798 0.2682 0.8147 0.017 Uiso 1 1 calc R . . C22 C 0.0968(3) 0.3571(3) 0.8498(2) 0.0161(8) Uani 1 1 d . . . H22A H 0.0786 0.4233 0.8420 0.019 Uiso 1 1 calc R . . H22B H 0.1160 0.3554 0.8913 0.019 Uiso 1 1 calc R . . C23 C 0.0310(3) 0.2869(4) 0.8447(2) 0.0193(9) Uani 1 1 d . . . H23A H -0.0075 0.3047 0.8745 0.023 Uiso 1 1 calc R . . H23B H 0.0083 0.2935 0.8046 0.023 Uiso 1 1 calc R . . C24 C 0.0532(3) 0.1827(4) 0.8542(3) 0.0265(12) Uani 1 1 d . . . H24A H 0.0088 0.1415 0.8512 0.040 Uiso 1 1 calc R . . H24B H 0.0756 0.1755 0.8939 0.040 Uiso 1 1 calc R . . H24C H 0.0896 0.1637 0.8237 0.040 Uiso 1 1 calc R . . C25 C 0.1373(3) 0.3442(4) 0.7420(2) 0.0180(9) Uani 1 1 d . . . C26 C 0.1014(3) 0.4370(4) 0.7229(3) 0.0248(11) Uani 1 1 d . . . H26A H 0.1036 0.4424 0.6793 0.037 Uiso 1 1 calc R . . H26B H 0.1281 0.4915 0.7409 0.037 Uiso 1 1 calc R . . H26C H 0.0491 0.4378 0.7359 0.037 Uiso 1 1 calc R . . Ir3 Ir 0.323032(10) 0.837587(12) 1.082346(8) 0.01250(3) Uani 1 1 d . . . Ir4 Ir 0.184277(10) 0.795987(12) 1.145005(8) 0.01356(3) Uani 1 1 d . . . Cl3 Cl 0.15355(7) 0.96600(8) 1.13968(6) 0.0181(2) Uani 1 1 d . . . Cl4 Cl 0.35630(7) 0.67018(8) 1.09227(6) 0.0189(2) Uani 1 1 d . . . S2 S 0.20986(7) 0.77863(8) 1.04334(5) 0.0143(2) Uani 1 1 d . . . O2 O 0.0530(2) 0.7590(3) 0.98578(18) 0.0235(8) Uani 1 1 d . . . C31 C 0.1727(3) 0.6467(3) 1.1737(2) 0.0172(9) Uani 1 1 d . . . C32 C 0.1981(3) 0.7032(3) 1.2235(2) 0.0161(8) Uani 1 1 d . . . C33 C 0.1439(3) 0.7758(4) 1.2363(2) 0.0180(9) Uani 1 1 d . . . C34 C 0.0822(3) 0.7630(4) 1.1946(2) 0.0198(9) Uani 1 1 d . . . C35 C 0.0992(3) 0.6827(4) 1.1568(2) 0.0203(10) Uani 1 1 d . . . C36 C 0.2067(3) 0.5554(4) 1.1514(3) 0.0243(11) Uani 1 1 d . . . H36A H 0.1823 0.5002 1.1705 0.036 Uiso 1 1 calc R . . H36B H 0.2602 0.5548 1.1609 0.036 Uiso 1 1 calc R . . H36C H 0.2002 0.5512 1.1080 0.036 Uiso 1 1 calc R . . C37 C 0.2700(3) 0.6859(4) 1.2556(3) 0.0212(10) Uani 1 1 d . . . H37A H 0.2650 0.6291 1.2814 0.032 Uiso 1 1 calc R . . H37B H 0.2823 0.7424 1.2800 0.032 Uiso 1 1 calc R . . H37C H 0.3100 0.6749 1.2265 0.032 Uiso 1 1 calc R . . C38 C 0.1446(3) 0.8473(4) 1.2860(3) 0.0249(11) Uani 1 1 d . . . H38A H 0.1239 0.8177 1.3221 0.037 Uiso 1 1 calc R . . H38B H 0.1143 0.9035 1.2749 0.037 Uiso 1 1 calc R . . H38C H 0.1962 0.8679 1.2937 0.037 Uiso 1 1 calc R . . C39 C 0.0132(3) 0.8233(5) 1.1925(3) 0.0279(12) Uani 1 1 d . . . H39A H -0.0167 0.8114 1.2284 0.042 Uiso 1 1 calc R . . H39B H -0.0161 0.8064 1.1571 0.042 Uiso 1 1 calc R . . H39C H 0.0271 0.8916 1.1908 0.042 Uiso 1 1 calc R . . C40 C 0.0513(4) 0.6384(5) 1.1097(3) 0.0287(13) Uani 1 1 d . . . H40A H 0.0295 0.5783 1.1248 0.043 Uiso 1 1 calc R . . H40B H 0.0817 0.6245 1.0744 0.043 Uiso 1 1 calc R . . H40C H 0.0111 0.6833 1.0990 0.043 Uiso 1 1 calc R . . C41 C 0.3411(3) 0.9838(3) 1.0510(2) 0.0172(9) Uani 1 1 d . . . C42 C 0.3648(3) 0.9778(3) 1.1119(2) 0.0178(9) Uani 1 1 d . . . C43 C 0.4243(3) 0.9064(4) 1.1157(2) 0.0170(9) Uani 1 1 d . . . C44 C 0.4373(3) 0.8722(3) 1.0565(2) 0.0184(9) Uani 1 1 d . . . C45 C 0.3870(3) 0.9190(3) 1.0163(2) 0.0175(9) Uani 1 1 d . . . C46 C 0.2873(3) 1.0565(4) 1.0267(3) 0.0233(11) Uani 1 1 d . . . H46A H 0.3141 1.1163 1.0172 0.035 Uiso 1 1 calc R . . H46B H 0.2486 1.0699 1.0565 0.035 Uiso 1 1 calc R . . H46C H 0.2640 1.0310 0.9904 0.035 Uiso 1 1 calc R . . C47 C 0.3371(3) 1.0382(4) 1.1623(2) 0.0218(10) Uani 1 1 d . . . H47A H 0.3638 1.1000 1.1626 0.033 Uiso 1 1 calc R . . H47B H 0.3459 1.0045 1.2001 0.033 Uiso 1 1 calc R . . H47C H 0.2834 1.0499 1.1573 0.033 Uiso 1 1 calc R . . C48 C 0.4688(3) 0.8810(4) 1.1699(3) 0.0240(11) Uani 1 1 d . . . H48A H 0.5155 0.9179 1.1701 0.036 Uiso 1 1 calc R . . H48B H 0.4801 0.8118 1.1695 0.036 Uiso 1 1 calc R . . H48C H 0.4398 0.8965 1.2058 0.036 Uiso 1 1 calc R . . C49 C 0.4978(3) 0.8024(4) 1.0386(3) 0.0293(13) Uani 1 1 d . . . H49A H 0.5442 0.8379 1.0308 0.044 Uiso 1 1 calc R . . H49B H 0.4826 0.7680 1.0024 0.044 Uiso 1 1 calc R . . H49C H 0.5061 0.7559 1.0709 0.044 Uiso 1 1 calc R . . C50 C 0.3900(4) 0.9113(5) 0.9500(3) 0.0267(12) Uani 1 1 d . . . H50A H 0.4333 0.9472 0.9350 0.040 Uiso 1 1 calc R . . H50B H 0.3441 0.9383 0.9329 0.040 Uiso 1 1 calc R . . H50C H 0.3944 0.8433 0.9385 0.040 Uiso 1 1 calc R . . C51 C 0.1551(3) 0.8678(4) 1.0012(2) 0.0168(9) Uani 1 1 d . . . H51A H 0.1614 0.9335 1.0189 0.020 Uiso 1 1 calc R . . C52 C 0.1771(3) 0.8683(4) 0.9351(2) 0.0193(9) Uani 1 1 d . . . H52A H 0.1661 0.8044 0.9174 0.023 Uiso 1 1 calc R . . H52B H 0.2316 0.8799 0.9316 0.023 Uiso 1 1 calc R . . C53 C 0.1347(3) 0.9465(4) 0.9005(2) 0.0238(11) Uani 1 1 d . . . H53A H 0.0804 0.9393 0.9082 0.029 Uiso 1 1 calc R . . H53B H 0.1502 1.0107 0.9155 0.029 Uiso 1 1 calc R . . C54 C 0.1484(4) 0.9421(4) 0.8336(3) 0.0300(13) Uani 1 1 d . . . H54A H 0.1220 0.9955 0.8140 0.045 Uiso 1 1 calc R . . H54B H 0.1297 0.8806 0.8179 0.045 Uiso 1 1 calc R . . H54C H 0.2021 0.9474 0.8256 0.045 Uiso 1 1 calc R . . C55 C 0.0733(3) 0.8356(4) 1.0055(2) 0.0201(9) Uani 1 1 d . . . C56 C 0.0186(3) 0.9050(5) 1.0332(3) 0.0288(12) Uani 1 1 d . . . H56A H -0.0311 0.8753 1.0345 0.043 Uiso 1 1 calc R . . H56B H 0.0165 0.9641 1.0092 0.043 Uiso 1 1 calc R . . H56C H 0.0348 0.9208 1.0738 0.043 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 0.01404(7) 0.01108(6) 0.01212(7) -0.00029(6) -0.00117(6) -0.00015(5) Ir2 0.01225(7) 0.01002(6) 0.01326(7) -0.00021(6) -0.00043(6) -0.00001(5) Cl1 0.0218(5) 0.0120(4) 0.0168(5) 0.0025(4) -0.0014(4) -0.0009(4) Cl2 0.0210(5) 0.0116(4) 0.0217(6) -0.0009(4) 0.0025(4) -0.0024(4) S1 0.0125(5) 0.0111(4) 0.0144(5) -0.0001(3) -0.0018(4) 0.0004(4) O1 0.023(2) 0.0257(18) 0.0219(19) -0.0076(15) 0.0000(15) -0.0041(15) C1 0.018(2) 0.016(2) 0.018(2) -0.0044(17) -0.0023(17) 0.0007(17) C2 0.016(2) 0.0160(19) 0.015(2) -0.0040(15) 0.0009(16) 0.0015(16) C3 0.026(3) 0.020(2) 0.015(2) -0.0046(17) 0.0001(19) -0.0001(19) C4 0.030(3) 0.017(2) 0.014(2) -0.0034(16) -0.0062(19) -0.0004(19) C5 0.020(2) 0.019(2) 0.016(2) -0.0048(17) 0.0005(17) -0.0006(17) C6 0.029(3) 0.0150(19) 0.024(2) -0.0008(19) 0.007(2) -0.0047(18) C7 0.022(3) 0.017(2) 0.029(3) -0.0070(19) -0.003(2) 0.0035(19) C8 0.022(3) 0.028(3) 0.021(2) -0.001(2) 0.004(2) -0.007(2) C9 0.044(4) 0.028(3) 0.019(3) 0.004(2) -0.009(3) 0.005(3) C10 0.016(2) 0.031(3) 0.033(3) -0.010(2) -0.005(2) 0.000(2) C11 0.017(2) 0.0092(17) 0.021(2) -0.0026(15) -0.0002(17) 0.0019(15) C12 0.016(2) 0.0130(18) 0.018(2) -0.0043(15) 0.0034(16) 0.0014(16) C13 0.015(2) 0.0136(18) 0.019(2) -0.0047(16) 0.0040(17) 0.0020(15) C14 0.014(2) 0.0170(19) 0.019(2) -0.0032(16) 0.0008(16) 0.0022(16) C15 0.019(2) 0.0102(17) 0.020(2) 0.0002(15) 0.0015(17) 0.0037(15) C16 0.021(2) 0.0124(19) 0.024(2) -0.0029(17) -0.0001(19) -0.0038(17) C17 0.024(3) 0.021(2) 0.020(2) -0.0034(19) 0.000(2) -0.002(2) C18 0.022(3) 0.020(2) 0.023(2) -0.0001(19) 0.006(2) -0.0016(19) C19 0.013(2) 0.026(2) 0.036(3) -0.001(2) -0.001(2) 0.0003(19) C20 0.022(3) 0.023(2) 0.024(3) 0.004(2) -0.004(2) 0.003(2) C21 0.0096(17) 0.0148(17) 0.0178(19) 0.0014(17) -0.0038(16) -0.0038(13) C22 0.017(2) 0.0158(19) 0.016(2) -0.0031(16) -0.0007(16) 0.0017(16) C23 0.016(2) 0.019(2) 0.023(2) 0.0009(18) 0.0034(18) -0.0008(17) C24 0.026(3) 0.020(2) 0.033(3) 0.006(2) 0.000(2) -0.008(2) C25 0.017(2) 0.021(2) 0.017(2) -0.0011(17) -0.0021(17) -0.0040(17) C26 0.022(3) 0.030(3) 0.022(3) 0.004(2) -0.007(2) 0.004(2) Ir3 0.01341(7) 0.01026(6) 0.01384(7) 0.00086(6) 0.00045(6) 0.00007(5) Ir4 0.01388(7) 0.01243(7) 0.01438(7) 0.00091(6) 0.00033(6) -0.00122(6) Cl3 0.0184(5) 0.0143(4) 0.0217(5) -0.0006(4) 0.0023(4) 0.0013(4) Cl4 0.0186(5) 0.0123(4) 0.0258(6) 0.0015(4) -0.0003(4) 0.0018(4) S2 0.0144(5) 0.0134(5) 0.0150(5) -0.0001(4) -0.0013(4) 0.0007(4) O2 0.023(2) 0.0214(18) 0.026(2) 0.0013(15) -0.0029(15) -0.0016(15) C31 0.018(2) 0.0144(19) 0.019(2) 0.0021(16) 0.0012(17) -0.0040(17) C32 0.017(2) 0.0152(19) 0.016(2) 0.0022(16) 0.0010(16) -0.0034(16) C33 0.018(2) 0.020(2) 0.016(2) 0.0037(17) 0.0028(17) -0.0019(17) C34 0.015(2) 0.025(2) 0.020(2) 0.0063(19) 0.0030(18) -0.0041(18) C35 0.025(3) 0.020(2) 0.017(2) 0.0049(17) -0.0015(18) -0.0068(19) C36 0.031(3) 0.0117(19) 0.030(3) -0.0006(19) 0.006(2) -0.0015(19) C37 0.022(3) 0.019(2) 0.023(2) 0.0014(18) -0.005(2) -0.0010(18) C38 0.027(3) 0.024(2) 0.025(3) -0.008(2) 0.004(2) -0.004(2) C39 0.019(3) 0.033(3) 0.031(3) 0.007(2) 0.007(2) -0.001(2) C40 0.035(3) 0.030(3) 0.021(3) 0.002(2) -0.005(2) -0.014(2) C41 0.019(2) 0.0141(19) 0.019(2) 0.0023(16) 0.0012(17) -0.0037(16) C42 0.018(2) 0.0123(18) 0.023(2) -0.0004(16) 0.0008(18) -0.0047(16) C43 0.011(2) 0.0161(19) 0.024(2) 0.0026(17) 0.0005(17) -0.0005(16) C44 0.021(2) 0.0115(18) 0.023(2) -0.0001(16) 0.0038(19) -0.0023(16) C45 0.018(2) 0.016(2) 0.018(2) 0.0041(16) 0.0013(17) -0.0035(17) C46 0.025(3) 0.015(2) 0.030(3) 0.0089(19) -0.003(2) -0.0002(18) C47 0.023(3) 0.022(2) 0.021(2) -0.0081(18) 0.0009(19) 0.0012(19) C48 0.020(3) 0.023(2) 0.029(3) 0.004(2) -0.006(2) -0.002(2) C49 0.023(3) 0.021(2) 0.044(4) -0.001(2) 0.010(3) 0.000(2) C50 0.026(3) 0.030(3) 0.024(3) 0.001(2) 0.007(2) -0.009(2) C51 0.013(2) 0.020(2) 0.017(2) 0.0017(16) -0.0035(16) 0.0027(16) C52 0.020(2) 0.019(2) 0.019(2) 0.0023(17) 0.0008(18) 0.0007(18) C53 0.024(3) 0.026(2) 0.022(2) 0.004(2) -0.003(2) 0.006(2) C54 0.043(4) 0.025(3) 0.022(3) 0.005(2) 0.001(2) 0.005(3) C55 0.018(2) 0.022(2) 0.020(2) 0.0024(18) -0.0003(18) 0.0070(18) C56 0.020(3) 0.035(3) 0.031(3) -0.008(2) -0.002(2) 0.009(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C3 2.171(5) . ? Ir1 C1 2.178(5) . ? Ir1 C4 2.184(5) . ? Ir1 C5 2.190(5) . ? Ir1 C2 2.190(5) . ? Ir1 S1 2.3313(12) . ? Ir1 Cl1 2.4114(12) . ? Ir1 Ir2 2.9021(5) . ? Ir2 C14 2.156(5) . ? Ir2 C15 2.167(4) . ? Ir2 C11 2.179(4) . ? Ir2 C13 2.188(5) . ? Ir2 C12 2.208(5) . ? Ir2 S1 2.3475(12) . ? Ir2 Cl2 2.4125(12) . ? S1 C21 1.840(4) . ? O1 C25 1.212(6) . ? C1 C2 1.439(7) . ? C1 C5 1.442(7) . ? C1 C6 1.502(7) . ? C2 C3 1.415(7) . ? C2 C7 1.498(7) . ? C3 C4 1.466(8) . ? C3 C8 1.489(8) . ? C4 C5 1.434(8) . ? C4 C9 1.493(8) . ? C5 C10 1.493(8) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C15 1.436(7) . ? C11 C12 1.443(7) . ? C11 C16 1.499(7) . ? C12 C13 1.435(7) . ? C12 C17 1.486(7) . ? C13 C14 1.441(7) . ? C13 C18 1.505(7) . ? C14 C15 1.428(7) . ? C14 C19 1.494(7) . ? C15 C20 1.504(7) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C25 1.526(7) . ? C21 C22 1.527(7) . ? C21 H21A 1.0000 . ? C22 C23 1.532(7) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.512(8) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.500(8) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? Ir3 C41 2.169(5) . ? Ir3 C44 2.177(5) . ? Ir3 C43 2.179(5) . ? Ir3 C42 2.185(5) . ? Ir3 C45 2.185(5) . ? Ir3 S2 2.3507(13) . ? Ir3 Cl4 2.4051(12) . ? Ir3 Ir4 2.9084(5) . ? Ir4 C31 2.176(5) . ? Ir4 C34 2.185(5) . ? Ir4 C33 2.188(5) . ? Ir4 C32 2.193(5) . ? Ir4 C35 2.201(5) . ? Ir4 S2 2.3353(13) . ? Ir4 Cl3 2.4221(12) . ? S2 C51 1.838(5) . ? O2 C55 1.207(7) . ? C31 C32 1.439(7) . ? C31 C35 1.455(8) . ? C31 C36 1.490(7) . ? C32 C33 1.426(7) . ? C32 C37 1.492(8) . ? C33 C34 1.457(8) . ? C33 C38 1.490(7) . ? C34 C35 1.431(8) . ? C34 C39 1.490(8) . ? C35 C40 1.492(8) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.432(7) . ? C41 C45 1.444(7) . ? C41 C46 1.497(7) . ? C42 C43 1.454(7) . ? C42 C47 1.490(7) . ? C43 C44 1.428(7) . ? C43 C48 1.494(8) . ? C44 C45 1.429(7) . ? C44 C49 1.506(8) . ? C45 C50 1.490(8) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C55 1.532(8) . ? C51 C52 1.532(7) . ? C51 H51A 1.0000 . ? C52 C53 1.533(7) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.521(8) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.506(8) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? 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 Ir1 C1 64.6(2) . . ? C3 Ir1 C4 39.3(2) . . ? C1 Ir1 C4 64.58(19) . . ? C3 Ir1 C5 64.8(2) . . ? C1 Ir1 C5 38.57(19) . . ? C4 Ir1 C5 38.3(2) . . ? C3 Ir1 C2 37.85(19) . . ? C1 Ir1 C2 38.48(19) . . ? C4 Ir1 C2 64.25(19) . . ? C5 Ir1 C2 64.15(19) . . ? C3 Ir1 S1 126.98(15) . . ? C1 Ir1 S1 104.21(14) . . ? C4 Ir1 S1 164.29(15) . . ? C5 Ir1 S1 137.56(14) . . ? C2 Ir1 S1 100.07(13) . . ? C3 Ir1 Cl1 91.94(15) . . ? C1 Ir1 Cl1 155.90(14) . . ? C4 Ir1 Cl1 94.09(14) . . ? C5 Ir1 Cl1 127.81(14) . . ? C2 Ir1 Cl1 123.52(14) . . ? S1 Ir1 Cl1 94.19(4) . . ? C3 Ir1 Ir2 178.88(15) . . ? C1 Ir1 Ir2 115.21(14) . . ? C4 Ir1 Ir2 141.71(16) . . ? C5 Ir1 Ir2 115.77(14) . . ? C2 Ir1 Ir2 141.34(13) . . ? S1 Ir1 Ir2 51.92(3) . . ? Cl1 Ir1 Ir2 88.35(3) . . ? C14 Ir2 C15 38.59(19) . . ? C14 Ir2 C11 65.18(19) . . ? C15 Ir2 C11 38.58(19) . . ? C14 Ir2 C13 38.73(19) . . ? C15 Ir2 C13 63.95(19) . . ? C11 Ir2 C13 64.28(18) . . ? C14 Ir2 C12 64.77(19) . . ? C15 Ir2 C12 64.03(18) . . ? C11 Ir2 C12 38.41(19) . . ? C13 Ir2 C12 38.11(18) . . ? C14 Ir2 S1 177.16(14) . . ? C15 Ir2 S1 139.16(14) . . ? C11 Ir2 S1 111.98(14) . . ? C13 Ir2 S1 140.57(14) . . ? C12 Ir2 S1 113.07(14) . . ? C14 Ir2 Cl2 97.96(14) . . ? C15 Ir2 Cl2 134.24(14) . . ? C11 Ir2 Cl2 155.00(14) . . ? C13 Ir2 Cl2 90.92(13) . . ? C12 Ir2 Cl2 118.74(13) . . ? S1 Ir2 Cl2 84.69(4) . . ? C14 Ir2 Ir1 129.39(13) . . ? C15 Ir2 Ir1 107.89(13) . . ? C11 Ir2 Ir1 115.60(14) . . ? C13 Ir2 Ir1 167.96(14) . . ? C12 Ir2 Ir1 148.40(13) . . ? S1 Ir2 Ir1 51.41(3) . . ? Cl2 Ir2 Ir1 89.30(3) . . ? C21 S1 Ir1 108.23(17) . . ? C21 S1 Ir2 113.26(15) . . ? Ir1 S1 Ir2 76.67(4) . . ? C2 C1 C5 107.6(4) . . ? C2 C1 C6 125.4(5) . . ? C5 C1 C6 125.8(5) . . ? C2 C1 Ir1 71.2(3) . . ? C5 C1 Ir1 71.2(3) . . ? C6 C1 Ir1 132.6(4) . . ? C3 C2 C1 109.0(4) . . ? C3 C2 C7 126.6(5) . . ? C1 C2 C7 124.4(5) . . ? C3 C2 Ir1 70.4(3) . . ? C1 C2 Ir1 70.3(3) . . ? C7 C2 Ir1 125.3(3) . . ? C2 C3 C4 107.7(5) . . ? C2 C3 C8 126.9(5) . . ? C4 C3 C8 125.4(5) . . ? C2 C3 Ir1 71.8(3) . . ? C4 C3 Ir1 70.8(3) . . ? C8 C3 Ir1 125.1(4) . . ? C5 C4 C3 107.4(5) . . ? C5 C4 C9 126.4(5) . . ? C3 C4 C9 126.1(6) . . ? C5 C4 Ir1 71.1(3) . . ? C3 C4 Ir1 69.9(3) . . ? C9 C4 Ir1 126.4(4) . . ? C4 C5 C1 108.2(5) . . ? C4 C5 C10 126.9(5) . . ? C1 C5 C10 124.9(5) . . ? C4 C5 Ir1 70.7(3) . . ? C1 C5 Ir1 70.3(3) . . ? C10 C5 Ir1 125.5(4) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C15 C11 C12 107.4(4) . . ? C15 C11 C16 126.4(5) . . ? C12 C11 C16 125.2(5) . . ? C15 C11 Ir2 70.3(3) . . ? C12 C11 Ir2 71.9(3) . . ? C16 C11 Ir2 132.2(4) . . ? C13 C12 C11 107.6(4) . . ? C13 C12 C17 126.6(5) . . ? C11 C12 C17 125.3(5) . . ? C13 C12 Ir2 70.2(3) . . ? C11 C12 Ir2 69.7(3) . . ? C17 C12 Ir2 131.4(4) . . ? C12 C13 C14 108.7(4) . . ? C12 C13 C18 125.2(5) . . ? C14 C13 C18 126.1(5) . . ? C12 C13 Ir2 71.7(3) . . ? C14 C13 Ir2 69.4(3) . . ? C18 C13 Ir2 125.6(3) . . ? C15 C14 C13 107.0(4) . . ? C15 C14 C19 128.1(5) . . ? C13 C14 C19 124.8(5) . . ? C15 C14 Ir2 71.1(3) . . ? C13 C14 Ir2 71.9(3) . . ? C19 C14 Ir2 125.0(4) . . ? C14 C15 C11 109.2(4) . . ? C14 C15 C20 125.6(5) . . ? C11 C15 C20 125.1(5) . . ? C14 C15 Ir2 70.3(3) . . ? C11 C15 Ir2 71.2(3) . . ? C20 C15 Ir2 126.4(4) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C25 C21 C22 111.8(4) . . ? C25 C21 S1 108.0(3) . . ? C22 C21 S1 109.3(3) . . ? C25 C21 H21A 109.2 . . ? C22 C21 H21A 109.2 . . ? S1 C21 H21A 109.2 . . ? C21 C22 C23 114.0(4) . . ? C21 C22 H22A 108.8 . . ? C23 C22 H22A 108.8 . . ? C21 C22 H22B 108.8 . . ? C23 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? C24 C23 C22 113.1(4) . . ? C24 C23 H23A 109.0 . . ? C22 C23 H23A 109.0 . . ? C24 C23 H23B 109.0 . . ? C22 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O1 C25 C26 122.4(5) . . ? O1 C25 C21 120.0(5) . . ? C26 C25 C21 117.6(4) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C41 Ir3 C44 64.42(19) . . ? C41 Ir3 C43 65.03(19) . . ? C44 Ir3 C43 38.3(2) . . ? C41 Ir3 C42 38.39(19) . . ? C44 Ir3 C42 64.13(19) . . ? C43 Ir3 C42 38.93(19) . . ? C41 Ir3 C45 38.74(19) . . ? C44 Ir3 C45 38.3(2) . . ? C43 Ir3 C45 64.60(19) . . ? C42 Ir3 C45 64.34(19) . . ? C41 Ir3 S2 109.44(14) . . ? C44 Ir3 S2 141.78(15) . . ? C43 Ir3 S2 174.30(13) . . ? C42 Ir3 S2 135.76(14) . . ? C45 Ir3 S2 112.24(14) . . ? C41 Ir3 Cl4 153.40(14) . . ? C44 Ir3 Cl4 90.27(13) . . ? C43 Ir3 Cl4 100.67(13) . . ? C42 Ir3 Cl4 138.17(14) . . ? C45 Ir3 Cl4 115.54(14) . . ? S2 Ir3 Cl4 84.95(4) . . ? C41 Ir3 Ir4 117.96(14) . . ? C44 Ir3 Ir4 166.56(14) . . ? C43 Ir3 Ir4 129.06(14) . . ? C42 Ir3 Ir4 108.78(14) . . ? C45 Ir3 Ir4 151.18(14) . . ? S2 Ir3 Ir4 51.40(3) . . ? Cl4 Ir3 Ir4 88.58(3) . . ? C31 Ir4 C34 64.6(2) . . ? C31 Ir4 C33 64.61(19) . . ? C34 Ir4 C33 38.9(2) . . ? C31 Ir4 C32 38.46(19) . . ? C34 Ir4 C32 64.15(19) . . ? C33 Ir4 C32 38.00(19) . . ? C31 Ir4 C35 38.8(2) . . ? C34 Ir4 C35 38.1(2) . . ? C33 Ir4 C35 64.44(19) . . ? C32 Ir4 C35 64.14(19) . . ? C31 Ir4 S2 102.03(14) . . ? C34 Ir4 S2 129.63(15) . . ? C33 Ir4 S2 164.49(14) . . ? C32 Ir4 S2 134.43(14) . . ? C35 Ir4 S2 100.32(14) . . ? C31 Ir4 Cl3 156.58(15) . . ? C34 Ir4 Cl3 92.22(15) . . ? C33 Ir4 Cl3 95.47(14) . . ? C32 Ir4 Cl3 129.43(14) . . ? C35 Ir4 Cl3 122.86(15) . . ? S2 Ir4 Cl3 95.54(4) . . ? C31 Ir4 Ir3 114.35(14) . . ? C34 Ir4 Ir3 178.11(14) . . ? C33 Ir4 Ir3 139.32(14) . . ? C32 Ir4 Ir3 114.02(14) . . ? C35 Ir4 Ir3 142.06(15) . . ? S2 Ir4 Ir3 51.87(3) . . ? Cl3 Ir4 Ir3 88.68(3) . . ? C51 S2 Ir4 109.11(17) . . ? C51 S2 Ir3 114.60(18) . . ? Ir4 S2 Ir3 76.73(4) . . ? C32 C31 C35 107.5(4) . . ? C32 C31 C36 126.4(5) . . ? C35 C31 C36 125.0(5) . . ? C32 C31 Ir4 71.4(3) . . ? C35 C31 Ir4 71.5(3) . . ? C36 C31 Ir4 132.0(4) . . ? C33 C32 C31 109.0(5) . . ? C33 C32 C37 127.0(5) . . ? C31 C32 C37 124.0(5) . . ? C33 C32 Ir4 70.8(3) . . ? C31 C32 Ir4 70.1(3) . . ? C37 C32 Ir4 125.3(4) . . ? C32 C33 C34 107.5(5) . . ? C32 C33 C38 127.8(5) . . ? C34 C33 C38 124.5(5) . . ? C32 C33 Ir4 71.2(3) . . ? C34 C33 Ir4 70.5(3) . . ? C38 C33 Ir4 127.6(4) . . ? C35 C34 C33 108.2(5) . . ? C35 C34 C39 126.4(5) . . ? C33 C34 C39 125.3(5) . . ? C35 C34 Ir4 71.6(3) . . ? C33 C34 Ir4 70.6(3) . . ? C39 C34 Ir4 124.0(4) . . ? C34 C35 C31 107.8(5) . . ? C34 C35 C40 128.0(5) . . ? C31 C35 C40 124.1(5) . . ? C34 C35 Ir4 70.4(3) . . ? C31 C35 Ir4 69.7(3) . . ? C40 C35 Ir4 127.3(4) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C45 108.0(4) . . ? C42 C41 C46 125.3(5) . . ? C45 C41 C46 126.0(5) . . ? C42 C41 Ir3 71.4(3) . . ? C45 C41 Ir3 71.2(3) . . ? C46 C41 Ir3 130.6(4) . . ? C41 C42 C43 108.2(4) . . ? C41 C42 C47 126.2(5) . . ? C43 C42 C47 125.5(5) . . ? C41 C42 Ir3 70.2(3) . . ? C43 C42 Ir3 70.3(3) . . ? C47 C42 Ir3 128.0(4) . . ? C44 C43 C42 106.9(4) . . ? C44 C43 C48 126.1(5) . . ? C42 C43 C48 126.7(5) . . ? C44 C43 Ir3 70.8(3) . . ? C42 C43 Ir3 70.7(3) . . ? C48 C43 Ir3 128.2(4) . . ? C43 C44 C45 109.4(4) . . ? C43 C44 C49 125.4(5) . . ? C45 C44 C49 125.1(5) . . ? C43 C44 Ir3 70.9(3) . . ? C45 C44 Ir3 71.2(3) . . ? C49 C44 Ir3 127.2(4) . . ? C44 C45 C41 107.5(4) . . ? C44 C45 C50 125.0(5) . . ? C41 C45 C50 127.0(5) . . ? C44 C45 Ir3 70.6(3) . . ? C41 C45 Ir3 70.0(3) . . ? C50 C45 Ir3 131.0(4) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C55 C51 C52 108.0(4) . . ? C55 C51 S2 106.3(3) . . ? C52 C51 S2 111.3(4) . . ? C55 C51 H51A 110.4 . . ? C52 C51 H51A 110.4 . . ? S2 C51 H51A 110.4 . . ? C51 C52 C53 111.4(4) . . ? C51 C52 H52A 109.4 . . ? C53 C52 H52A 109.4 . . ? C51 C52 H52B 109.4 . . ? C53 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? C54 C53 C52 113.0(5) . . ? C54 C53 H53A 109.0 . . ? C52 C53 H53A 109.0 . . ? C54 C53 H53B 109.0 . . ? C52 C53 H53B 109.0 . . ? H53A C53 H53B 107.8 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O2 C55 C56 121.2(5) . . ? O2 C55 C51 121.4(5) . . ? C56 C55 C51 117.4(5) . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? 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 Ir1 Ir2 C14 175(19) . . . . ? C1 Ir1 Ir2 C14 94.9(2) . . . . ? C4 Ir1 Ir2 C14 14.7(3) . . . . ? C5 Ir1 Ir2 C14 52.0(2) . . . . ? C2 Ir1 Ir2 C14 132.1(3) . . . . ? S1 Ir1 Ir2 C14 -176.49(18) . . . . ? Cl1 Ir1 Ir2 C14 -79.86(18) . . . . ? C3 Ir1 Ir2 C15 -148(8) . . . . ? C1 Ir1 Ir2 C15 132.0(2) . . . . ? C4 Ir1 Ir2 C15 51.7(3) . . . . ? C5 Ir1 Ir2 C15 89.1(2) . . . . ? C2 Ir1 Ir2 C15 169.2(3) . . . . ? S1 Ir1 Ir2 C15 -139.41(15) . . . . ? Cl1 Ir1 Ir2 C15 -42.78(15) . . . . ? C3 Ir1 Ir2 C11 -107(8) . . . . ? C1 Ir1 Ir2 C11 172.9(2) . . . . ? C4 Ir1 Ir2 C11 92.6(3) . . . . ? C5 Ir1 Ir2 C11 129.9(2) . . . . ? C2 Ir1 Ir2 C11 -149.9(3) . . . . ? S1 Ir1 Ir2 C11 -98.54(15) . . . . ? Cl1 Ir1 Ir2 C11 -1.91(15) . . . . ? C3 Ir1 Ir2 C13 167(8) . . . . ? C1 Ir1 Ir2 C13 86.3(6) . . . . ? C4 Ir1 Ir2 C13 6.1(6) . . . . ? C5 Ir1 Ir2 C13 43.4(6) . . . . ? C2 Ir1 Ir2 C13 123.5(6) . . . . ? S1 Ir1 Ir2 C13 174.9(6) . . . . ? Cl1 Ir1 Ir2 C13 -88.5(6) . . . . ? C3 Ir1 Ir2 C12 -78(8) . . . . ? C1 Ir1 Ir2 C12 -158.7(3) . . . . ? C4 Ir1 Ir2 C12 121.0(3) . . . . ? C5 Ir1 Ir2 C12 158.4(3) . . . . ? C2 Ir1 Ir2 C12 -121.5(3) . . . . ? S1 Ir1 Ir2 C12 -70.1(3) . . . . ? Cl1 Ir1 Ir2 C12 26.5(3) . . . . ? C3 Ir1 Ir2 S1 -8(8) . . . . ? C1 Ir1 Ir2 S1 -88.60(15) . . . . ? C4 Ir1 Ir2 S1 -168.9(2) . . . . ? C5 Ir1 Ir2 S1 -131.52(16) . . . . ? C2 Ir1 Ir2 S1 -51.4(2) . . . . ? Cl1 Ir1 Ir2 S1 96.63(5) . . . . ? C3 Ir1 Ir2 Cl2 75(8) . . . . ? C1 Ir1 Ir2 Cl2 -4.84(15) . . . . ? C4 Ir1 Ir2 Cl2 -85.1(2) . . . . ? C5 Ir1 Ir2 Cl2 -47.75(16) . . . . ? C2 Ir1 Ir2 Cl2 32.4(2) . . . . ? S1 Ir1 Ir2 Cl2 83.77(5) . . . . ? Cl1 Ir1 Ir2 Cl2 -179.60(4) . . . . ? C3 Ir1 S1 C21 -69.8(2) . . . . ? C1 Ir1 S1 C21 -138.5(2) . . . . ? C4 Ir1 S1 C21 -95.8(6) . . . . ? C5 Ir1 S1 C21 -161.8(3) . . . . ? C2 Ir1 S1 C21 -99.3(2) . . . . ? Cl1 Ir1 S1 C21 25.84(16) . . . . ? Ir2 Ir1 S1 C21 110.44(16) . . . . ? C3 Ir1 S1 Ir2 179.80(18) . . . . ? C1 Ir1 S1 Ir2 111.10(15) . . . . ? C4 Ir1 S1 Ir2 153.7(6) . . . . ? C5 Ir1 S1 Ir2 87.8(2) . . . . ? C2 Ir1 S1 Ir2 150.27(13) . . . . ? Cl1 Ir1 S1 Ir2 -84.60(4) . . . . ? C14 Ir2 S1 C21 3(3) . . . . ? C15 Ir2 S1 C21 -33.1(3) . . . . ? C11 Ir2 S1 C21 1.5(2) . . . . ? C13 Ir2 S1 C21 77.3(3) . . . . ? C12 Ir2 S1 C21 43.3(2) . . . . ? Cl2 Ir2 S1 C21 162.29(18) . . . . ? Ir1 Ir2 S1 C21 -104.37(18) . . . . ? C14 Ir2 S1 Ir1 108(3) . . . . ? C15 Ir2 S1 Ir1 71.2(2) . . . . ? C11 Ir2 S1 Ir1 105.91(15) . . . . ? C13 Ir2 S1 Ir1 -178.3(2) . . . . ? C12 Ir2 S1 Ir1 147.62(14) . . . . ? Cl2 Ir2 S1 Ir1 -93.35(4) . . . . ? C3 Ir1 C1 C2 -36.2(3) . . . . ? C4 Ir1 C1 C2 -79.9(3) . . . . ? C5 Ir1 C1 C2 -117.0(4) . . . . ? S1 Ir1 C1 C2 88.4(3) . . . . ? Cl1 Ir1 C1 C2 -50.3(5) . . . . ? Ir2 Ir1 C1 C2 142.6(2) . . . . ? C3 Ir1 C1 C5 80.8(3) . . . . ? C4 Ir1 C1 C5 37.1(3) . . . . ? C2 Ir1 C1 C5 117.0(4) . . . . ? S1 Ir1 C1 C5 -154.6(3) . . . . ? Cl1 Ir1 C1 C5 66.7(5) . . . . ? Ir2 Ir1 C1 C5 -100.4(3) . . . . ? C3 Ir1 C1 C6 -157.4(6) . . . . ? C4 Ir1 C1 C6 158.8(6) . . . . ? C5 Ir1 C1 C6 121.8(6) . . . . ? C2 Ir1 C1 C6 -121.2(6) . . . . ? S1 Ir1 C1 C6 -32.9(5) . . . . ? Cl1 Ir1 C1 C6 -171.5(3) . . . . ? Ir2 Ir1 C1 C6 21.4(6) . . . . ? C5 C1 C2 C3 -2.3(6) . . . . ? C6 C1 C2 C3 -170.6(5) . . . . ? Ir1 C1 C2 C3 59.9(3) . . . . ? C5 C1 C2 C7 177.8(4) . . . . ? C6 C1 C2 C7 9.5(8) . . . . ? Ir1 C1 C2 C7 -120.0(5) . . . . ? C5 C1 C2 Ir1 -62.2(3) . . . . ? C6 C1 C2 Ir1 129.4(5) . . . . ? C1 Ir1 C2 C3 -119.7(4) . . . . ? C4 Ir1 C2 C3 -38.9(3) . . . . ? C5 Ir1 C2 C3 -81.6(3) . . . . ? S1 Ir1 C2 C3 140.1(3) . . . . ? Cl1 Ir1 C2 C3 38.2(3) . . . . ? Ir2 Ir1 C2 C3 178.8(2) . . . . ? C3 Ir1 C2 C1 119.7(4) . . . . ? C4 Ir1 C2 C1 80.8(3) . . . . ? C5 Ir1 C2 C1 38.1(3) . . . . ? S1 Ir1 C2 C1 -100.2(3) . . . . ? Cl1 Ir1 C2 C1 157.9(2) . . . . ? Ir2 Ir1 C2 C1 -61.5(4) . . . . ? C3 Ir1 C2 C7 -121.5(6) . . . . ? C1 Ir1 C2 C7 118.8(6) . . . . ? C4 Ir1 C2 C7 -160.4(5) . . . . ? C5 Ir1 C2 C7 156.9(5) . . . . ? S1 Ir1 C2 C7 18.6(5) . . . . ? Cl1 Ir1 C2 C7 -83.4(5) . . . . ? Ir2 Ir1 C2 C7 57.2(5) . . . . ? C1 C2 C3 C4 2.2(6) . . . . ? C7 C2 C3 C4 -177.9(5) . . . . ? Ir1 C2 C3 C4 62.1(3) . . . . ? C1 C2 C3 C8 179.5(5) . . . . ? C7 C2 C3 C8 -0.7(8) . . . . ? Ir1 C2 C3 C8 -120.7(5) . . . . ? C1 C2 C3 Ir1 -59.9(3) . . . . ? C7 C2 C3 Ir1 120.0(5) . . . . ? C1 Ir1 C3 C2 36.7(3) . . . . ? C4 Ir1 C3 C2 116.9(4) . . . . ? C5 Ir1 C3 C2 79.6(3) . . . . ? S1 Ir1 C3 C2 -52.3(3) . . . . ? Cl1 Ir1 C3 C2 -149.0(3) . . . . ? Ir2 Ir1 C3 C2 -44(8) . . . . ? C1 Ir1 C3 C4 -80.2(3) . . . . ? C5 Ir1 C3 C4 -37.3(3) . . . . ? C2 Ir1 C3 C4 -116.9(4) . . . . ? S1 Ir1 C3 C4 -169.2(2) . . . . ? Cl1 Ir1 C3 C4 94.1(3) . . . . ? Ir2 Ir1 C3 C4 -161(8) . . . . ? C1 Ir1 C3 C8 159.5(5) . . . . ? C4 Ir1 C3 C8 -120.3(6) . . . . ? C5 Ir1 C3 C8 -157.7(5) . . . . ? C2 Ir1 C3 C8 122.8(6) . . . . ? S1 Ir1 C3 C8 70.5(5) . . . . ? Cl1 Ir1 C3 C8 -26.2(5) . . . . ? Ir2 Ir1 C3 C8 79(8) . . . . ? C2 C3 C4 C5 -1.3(6) . . . . ? C8 C3 C4 C5 -178.6(5) . . . . ? Ir1 C3 C4 C5 61.5(4) . . . . ? C2 C3 C4 C9 176.3(5) . . . . ? C8 C3 C4 C9 -1.0(8) . . . . ? Ir1 C3 C4 C9 -121.0(5) . . . . ? C2 C3 C4 Ir1 -62.7(3) . . . . ? C8 C3 C4 Ir1 120.0(5) . . . . ? C3 Ir1 C4 C5 -117.6(4) . . . . ? C1 Ir1 C4 C5 -37.3(3) . . . . ? C2 Ir1 C4 C5 -80.2(3) . . . . ? S1 Ir1 C4 C5 -84.0(7) . . . . ? Cl1 Ir1 C4 C5 154.3(3) . . . . ? Ir2 Ir1 C4 C5 61.8(4) . . . . ? C1 Ir1 C4 C3 80.3(3) . . . . ? C5 Ir1 C4 C3 117.6(4) . . . . ? C2 Ir1 C4 C3 37.4(3) . . . . ? S1 Ir1 C4 C3 33.6(7) . . . . ? Cl1 Ir1 C4 C3 -88.1(3) . . . . ? Ir2 Ir1 C4 C3 179.4(2) . . . . ? C3 Ir1 C4 C9 120.7(7) . . . . ? C1 Ir1 C4 C9 -159.1(6) . . . . ? C5 Ir1 C4 C9 -121.7(7) . . . . ? C2 Ir1 C4 C9 158.1(6) . . . . ? S1 Ir1 C4 C9 154.3(4) . . . . ? Cl1 Ir1 C4 C9 32.6(6) . . . . ? Ir2 Ir1 C4 C9 -59.9(6) . . . . ? C3 C4 C5 C1 -0.2(6) . . . . ? C9 C4 C5 C1 -177.7(5) . . . . ? Ir1 C4 C5 C1 60.5(3) . . . . ? C3 C4 C5 C10 178.9(5) . . . . ? C9 C4 C5 C10 1.3(9) . . . . ? Ir1 C4 C5 C10 -120.4(5) . . . . ? C3 C4 C5 Ir1 -60.7(3) . . . . ? C9 C4 C5 Ir1 121.7(6) . . . . ? C2 C1 C5 C4 1.5(6) . . . . ? C6 C1 C5 C4 169.8(5) . . . . ? Ir1 C1 C5 C4 -60.8(3) . . . . ? C2 C1 C5 C10 -177.5(5) . . . . ? C6 C1 C5 C10 -9.3(8) . . . . ? Ir1 C1 C5 C10 120.2(5) . . . . ? C2 C1 C5 Ir1 62.3(3) . . . . ? C6 C1 C5 Ir1 -129.5(5) . . . . ? C3 Ir1 C5 C4 38.4(3) . . . . ? C1 Ir1 C5 C4 118.5(4) . . . . ? C2 Ir1 C5 C4 80.5(3) . . . . ? S1 Ir1 C5 C4 156.5(3) . . . . ? Cl1 Ir1 C5 C4 -33.1(4) . . . . ? Ir2 Ir1 C5 C4 -142.7(3) . . . . ? C3 Ir1 C5 C1 -80.1(3) . . . . ? C4 Ir1 C5 C1 -118.5(4) . . . . ? C2 Ir1 C5 C1 -38.0(3) . . . . ? S1 Ir1 C5 C1 38.0(4) . . . . ? Cl1 Ir1 C5 C1 -151.7(3) . . . . ? Ir2 Ir1 C5 C1 98.8(3) . . . . ? C3 Ir1 C5 C10 160.4(6) . . . . ? C1 Ir1 C5 C10 -119.4(6) . . . . ? C4 Ir1 C5 C10 122.1(6) . . . . ? C2 Ir1 C5 C10 -157.5(5) . . . . ? S1 Ir1 C5 C10 -81.4(5) . . . . ? Cl1 Ir1 C5 C10 88.9(5) . . . . ? Ir2 Ir1 C5 C10 -20.6(5) . . . . ? C14 Ir2 C11 C15 36.7(3) . . . . ? C13 Ir2 C11 C15 79.8(3) . . . . ? C12 Ir2 C11 C15 116.8(4) . . . . ? S1 Ir2 C11 C15 -143.3(3) . . . . ? Cl2 Ir2 C11 C15 87.6(4) . . . . ? Ir1 Ir2 C11 C15 -86.9(3) . . . . ? C14 Ir2 C11 C12 -80.1(3) . . . . ? C15 Ir2 C11 C12 -116.8(4) . . . . ? C13 Ir2 C11 C12 -37.0(3) . . . . ? S1 Ir2 C11 C12 99.9(3) . . . . ? Cl2 Ir2 C11 C12 -29.2(5) . . . . ? Ir1 Ir2 C11 C12 156.3(2) . . . . ? C14 Ir2 C11 C16 158.4(6) . . . . ? C15 Ir2 C11 C16 121.7(6) . . . . ? C13 Ir2 C11 C16 -158.6(6) . . . . ? C12 Ir2 C11 C16 -121.5(6) . . . . ? S1 Ir2 C11 C16 -21.7(5) . . . . ? Cl2 Ir2 C11 C16 -150.7(4) . . . . ? Ir1 Ir2 C11 C16 34.8(5) . . . . ? C15 C11 C12 C13 -1.4(5) . . . . ? C16 C11 C12 C13 -170.4(4) . . . . ? Ir2 C11 C12 C13 60.3(3) . . . . ? C15 C11 C12 C17 171.3(5) . . . . ? C16 C11 C12 C17 2.3(8) . . . . ? Ir2 C11 C12 C17 -127.1(5) . . . . ? C15 C11 C12 Ir2 -61.7(3) . . . . ? C16 C11 C12 Ir2 129.3(5) . . . . ? C14 Ir2 C12 C13 -37.2(3) . . . . ? C15 Ir2 C12 C13 -80.2(3) . . . . ? C11 Ir2 C12 C13 -118.4(4) . . . . ? S1 Ir2 C12 C13 144.8(2) . . . . ? Cl2 Ir2 C12 C13 48.0(3) . . . . ? Ir1 Ir2 C12 C13 -162.2(2) . . . . ? C14 Ir2 C12 C11 81.2(3) . . . . ? C15 Ir2 C12 C11 38.3(3) . . . . ? C13 Ir2 C12 C11 118.4(4) . . . . ? S1 Ir2 C12 C11 -96.8(3) . . . . ? Cl2 Ir2 C12 C11 166.4(2) . . . . ? Ir1 Ir2 C12 C11 -43.7(4) . . . . ? C14 Ir2 C12 C17 -159.1(5) . . . . ? C15 Ir2 C12 C17 157.9(5) . . . . ? C11 Ir2 C12 C17 119.7(6) . . . . ? C13 Ir2 C12 C17 -121.9(6) . . . . ? S1 Ir2 C12 C17 22.9(5) . . . . ? Cl2 Ir2 C12 C17 -73.9(5) . . . . ? Ir1 Ir2 C12 C17 76.0(6) . . . . ? C11 C12 C13 C14 -0.2(5) . . . . ? C17 C12 C13 C14 -172.7(5) . . . . ? Ir2 C12 C13 C14 59.8(3) . . . . ? C11 C12 C13 C18 178.9(4) . . . . ? C17 C12 C13 C18 6.3(8) . . . . ? Ir2 C12 C13 C18 -121.2(5) . . . . ? C11 C12 C13 Ir2 -59.9(3) . . . . ? C17 C12 C13 Ir2 127.5(5) . . . . ? C14 Ir2 C13 C12 119.1(4) . . . . ? C15 Ir2 C13 C12 80.4(3) . . . . ? C11 Ir2 C13 C12 37.3(3) . . . . ? S1 Ir2 C13 C12 -56.6(4) . . . . ? Cl2 Ir2 C13 C12 -139.3(3) . . . . ? Ir1 Ir2 C13 C12 129.7(5) . . . . ? C15 Ir2 C13 C14 -38.6(3) . . . . ? C11 Ir2 C13 C14 -81.7(3) . . . . ? C12 Ir2 C13 C14 -119.1(4) . . . . ? S1 Ir2 C13 C14 -175.6(2) . . . . ? Cl2 Ir2 C13 C14 101.6(3) . . . . ? Ir1 Ir2 C13 C14 10.6(8) . . . . ? C14 Ir2 C13 C18 -120.3(6) . . . . ? C15 Ir2 C13 C18 -159.0(5) . . . . ? C11 Ir2 C13 C18 158.0(5) . . . . ? C12 Ir2 C13 C18 120.6(6) . . . . ? S1 Ir2 C13 C18 64.0(5) . . . . ? Cl2 Ir2 C13 C18 -18.7(4) . . . . ? Ir1 Ir2 C13 C18 -109.7(6) . . . . ? C12 C13 C14 C15 1.7(5) . . . . ? C18 C13 C14 C15 -177.4(4) . . . . ? Ir2 C13 C14 C15 62.9(3) . . . . ? C12 C13 C14 C19 178.3(5) . . . . ? C18 C13 C14 C19 -0.8(8) . . . . ? Ir2 C13 C14 C19 -120.5(5) . . . . ? C12 C13 C14 Ir2 -61.2(3) . . . . ? C18 C13 C14 Ir2 119.8(5) . . . . ? C11 Ir2 C14 C15 -36.7(3) . . . . ? C13 Ir2 C14 C15 -115.9(4) . . . . ? C12 Ir2 C14 C15 -79.3(3) . . . . ? S1 Ir2 C14 C15 -38(3) . . . . ? Cl2 Ir2 C14 C15 162.6(3) . . . . ? Ir1 Ir2 C14 C15 66.9(3) . . . . ? C15 Ir2 C14 C13 115.9(4) . . . . ? C11 Ir2 C14 C13 79.2(3) . . . . ? C12 Ir2 C14 C13 36.6(3) . . . . ? S1 Ir2 C14 C13 77(3) . . . . ? Cl2 Ir2 C14 C13 -81.5(3) . . . . ? Ir1 Ir2 C14 C13 -177.1(2) . . . . ? C15 Ir2 C14 C19 -123.8(6) . . . . ? C11 Ir2 C14 C19 -160.6(5) . . . . ? C13 Ir2 C14 C19 120.2(6) . . . . ? C12 Ir2 C14 C19 156.8(5) . . . . ? S1 Ir2 C14 C19 -162(3) . . . . ? Cl2 Ir2 C14 C19 38.8(5) . . . . ? Ir1 Ir2 C14 C19 -56.9(5) . . . . ? C13 C14 C15 C11 -2.6(5) . . . . ? C19 C14 C15 C11 -179.0(5) . . . . ? Ir2 C14 C15 C11 60.8(3) . . . . ? C13 C14 C15 C20 175.5(5) . . . . ? C19 C14 C15 C20 -1.0(8) . . . . ? Ir2 C14 C15 C20 -121.2(5) . . . . ? C13 C14 C15 Ir2 -63.4(3) . . . . ? C19 C14 C15 Ir2 120.2(5) . . . . ? C12 C11 C15 C14 2.5(5) . . . . ? C16 C11 C15 C14 171.4(5) . . . . ? Ir2 C11 C15 C14 -60.2(3) . . . . ? C12 C11 C15 C20 -175.6(5) . . . . ? C16 C11 C15 C20 -6.7(8) . . . . ? Ir2 C11 C15 C20 121.7(5) . . . . ? C12 C11 C15 Ir2 62.7(3) . . . . ? C16 C11 C15 Ir2 -128.4(5) . . . . ? C11 Ir2 C15 C14 119.5(4) . . . . ? C13 Ir2 C15 C14 38.8(3) . . . . ? C12 Ir2 C15 C14 81.4(3) . . . . ? S1 Ir2 C15 C14 177.3(2) . . . . ? Cl2 Ir2 C15 C14 -24.4(4) . . . . ? Ir1 Ir2 C15 C14 -131.7(3) . . . . ? C14 Ir2 C15 C11 -119.5(4) . . . . ? C13 Ir2 C15 C11 -80.7(3) . . . . ? C12 Ir2 C15 C11 -38.1(3) . . . . ? S1 Ir2 C15 C11 57.8(4) . . . . ? Cl2 Ir2 C15 C11 -143.9(2) . . . . ? Ir1 Ir2 C15 C11 108.9(3) . . . . ? C14 Ir2 C15 C20 120.3(6) . . . . ? C11 Ir2 C15 C20 -120.2(6) . . . . ? C13 Ir2 C15 C20 159.1(5) . . . . ? C12 Ir2 C15 C20 -158.3(5) . . . . ? S1 Ir2 C15 C20 -62.4(5) . . . . ? Cl2 Ir2 C15 C20 95.9(5) . . . . ? Ir1 Ir2 C15 C20 -11.4(5) . . . . ? Ir1 S1 C21 C25 -176.0(3) . . . . ? Ir2 S1 C21 C25 -93.0(3) . . . . ? Ir1 S1 C21 C22 62.2(3) . . . . ? Ir2 S1 C21 C22 145.2(3) . . . . ? C25 C21 C22 C23 62.9(5) . . . . ? S1 C21 C22 C23 -177.6(3) . . . . ? C21 C22 C23 C24 56.9(6) . . . . ? C22 C21 C25 O1 -126.3(5) . . . . ? S1 C21 C25 O1 113.4(5) . . . . ? C22 C21 C25 C26 53.7(6) . . . . ? S1 C21 C25 C26 -66.6(5) . . . . ? C41 Ir3 Ir4 C31 179.7(2) . . . . ? C44 Ir3 Ir4 C31 -83.6(6) . . . . ? C43 Ir3 Ir4 C31 -101.0(2) . . . . ? C42 Ir3 Ir4 C31 -139.5(2) . . . . ? C45 Ir3 Ir4 C31 149.8(3) . . . . ? S2 Ir3 Ir4 C31 86.31(16) . . . . ? Cl4 Ir3 Ir4 C31 1.64(16) . . . . ? C41 Ir3 Ir4 C34 -123(5) . . . . ? C44 Ir3 Ir4 C34 -26(5) . . . . ? C43 Ir3 Ir4 C34 -44(5) . . . . ? C42 Ir3 Ir4 C34 -82(5) . . . . ? C45 Ir3 Ir4 C34 -153(5) . . . . ? S2 Ir3 Ir4 C34 143(5) . . . . ? Cl4 Ir3 Ir4 C34 59(5) . . . . ? C41 Ir3 Ir4 C33 -101.6(3) . . . . ? C44 Ir3 Ir4 C33 -4.8(6) . . . . ? C43 Ir3 Ir4 C33 -22.2(3) . . . . ? C42 Ir3 Ir4 C33 -60.8(3) . . . . ? C45 Ir3 Ir4 C33 -131.5(3) . . . . ? S2 Ir3 Ir4 C33 165.0(2) . . . . ? Cl4 Ir3 Ir4 C33 80.4(2) . . . . ? C41 Ir3 Ir4 C32 -138.0(2) . . . . ? C44 Ir3 Ir4 C32 -41.2(6) . . . . ? C43 Ir3 Ir4 C32 -58.6(2) . . . . ? C42 Ir3 Ir4 C32 -97.2(2) . . . . ? C45 Ir3 Ir4 C32 -167.9(3) . . . . ? S2 Ir3 Ir4 C32 128.64(15) . . . . ? Cl4 Ir3 Ir4 C32 43.96(15) . . . . ? C41 Ir3 Ir4 C35 143.8(3) . . . . ? C44 Ir3 Ir4 C35 -119.4(6) . . . . ? C43 Ir3 Ir4 C35 -136.8(3) . . . . ? C42 Ir3 Ir4 C35 -175.4(3) . . . . ? C45 Ir3 Ir4 C35 114.0(4) . . . . ? S2 Ir3 Ir4 C35 50.5(2) . . . . ? Cl4 Ir3 Ir4 C35 -34.2(2) . . . . ? C41 Ir3 Ir4 S2 93.35(16) . . . . ? C44 Ir3 Ir4 S2 -169.9(6) . . . . ? C43 Ir3 Ir4 S2 172.71(17) . . . . ? C42 Ir3 Ir4 S2 134.18(15) . . . . ? C45 Ir3 Ir4 S2 63.5(3) . . . . ? Cl4 Ir3 Ir4 S2 -84.68(5) . . . . ? C41 Ir3 Ir4 Cl3 -4.75(16) . . . . ? C44 Ir3 Ir4 Cl3 92.0(6) . . . . ? C43 Ir3 Ir4 Cl3 74.61(17) . . . . ? C42 Ir3 Ir4 Cl3 36.08(15) . . . . ? C45 Ir3 Ir4 Cl3 -34.6(3) . . . . ? S2 Ir3 Ir4 Cl3 -98.10(5) . . . . ? Cl4 Ir3 Ir4 Cl3 177.22(4) . . . . ? C31 Ir4 S2 C51 136.6(2) . . . . ? C34 Ir4 S2 C51 69.7(3) . . . . ? C33 Ir4 S2 C51 107.2(6) . . . . ? C32 Ir4 S2 C51 160.8(3) . . . . ? C35 Ir4 S2 C51 97.0(2) . . . . ? Cl3 Ir4 S2 C51 -27.84(19) . . . . ? Ir3 Ir4 S2 C51 -111.78(19) . . . . ? C31 Ir4 S2 Ir3 -111.63(15) . . . . ? C34 Ir4 S2 Ir3 -178.54(19) . . . . ? C33 Ir4 S2 Ir3 -141.0(5) . . . . ? C32 Ir4 S2 Ir3 -87.44(19) . . . . ? C35 Ir4 S2 Ir3 -151.19(15) . . . . ? Cl3 Ir4 S2 Ir3 83.94(4) . . . . ? C41 Ir3 S2 C51 -5.6(2) . . . . ? C44 Ir3 S2 C51 -78.6(3) . . . . ? C43 Ir3 S2 C51 8.2(15) . . . . ? C42 Ir3 S2 C51 28.5(3) . . . . ? C45 Ir3 S2 C51 -47.0(2) . . . . ? Cl4 Ir3 S2 C51 -162.60(19) . . . . ? Ir4 Ir3 S2 C51 105.19(19) . . . . ? C41 Ir3 S2 Ir4 -110.75(15) . . . . ? C44 Ir3 S2 Ir4 176.2(2) . . . . ? C43 Ir3 S2 Ir4 -96.9(14) . . . . ? C42 Ir3 S2 Ir4 -76.7(2) . . . . ? C45 Ir3 S2 Ir4 -152.22(15) . . . . ? Cl4 Ir3 S2 Ir4 92.22(4) . . . . ? C34 Ir4 C31 C32 -79.7(3) . . . . ? C33 Ir4 C31 C32 -36.4(3) . . . . ? C35 Ir4 C31 C32 -116.5(4) . . . . ? S2 Ir4 C31 C32 151.9(3) . . . . ? Cl3 Ir4 C31 C32 -70.3(5) . . . . ? Ir3 Ir4 C31 C32 98.6(3) . . . . ? C34 Ir4 C31 C35 36.8(3) . . . . ? C33 Ir4 C31 C35 80.1(3) . . . . ? C32 Ir4 C31 C35 116.5(4) . . . . ? S2 Ir4 C31 C35 -91.6(3) . . . . ? Cl3 Ir4 C31 C35 46.2(5) . . . . ? Ir3 Ir4 C31 C35 -144.9(3) . . . . ? C34 Ir4 C31 C36 157.7(6) . . . . ? C33 Ir4 C31 C36 -159.0(6) . . . . ? C32 Ir4 C31 C36 -122.6(7) . . . . ? C35 Ir4 C31 C36 120.9(7) . . . . ? S2 Ir4 C31 C36 29.3(5) . . . . ? Cl3 Ir4 C31 C36 167.1(4) . . . . ? Ir3 Ir4 C31 C36 -24.1(6) . . . . ? C35 C31 C32 C33 -2.5(6) . . . . ? C36 C31 C32 C33 -170.6(5) . . . . ? Ir4 C31 C32 C33 60.4(3) . . . . ? C35 C31 C32 C37 177.3(5) . . . . ? C36 C31 C32 C37 9.1(8) . . . . ? Ir4 C31 C32 C37 -119.8(5) . . . . ? C35 C31 C32 Ir4 -62.8(3) . . . . ? C36 C31 C32 Ir4 129.0(5) . . . . ? C31 Ir4 C32 C33 -119.5(4) . . . . ? C34 Ir4 C32 C33 -38.4(3) . . . . ? C35 Ir4 C32 C33 -80.9(3) . . . . ? S2 Ir4 C32 C33 -159.6(2) . . . . ? Cl3 Ir4 C32 C33 31.6(4) . . . . ? Ir3 Ir4 C32 C33 141.1(3) . . . . ? C34 Ir4 C32 C31 81.1(3) . . . . ? C33 Ir4 C32 C31 119.5(4) . . . . ? C35 Ir4 C32 C31 38.6(3) . . . . ? S2 Ir4 C32 C31 -40.1(4) . . . . ? Cl3 Ir4 C32 C31 151.0(3) . . . . ? Ir3 Ir4 C32 C31 -99.5(3) . . . . ? C31 Ir4 C32 C37 118.2(6) . . . . ? C34 Ir4 C32 C37 -160.7(5) . . . . ? C33 Ir4 C32 C37 -122.3(6) . . . . ? C35 Ir4 C32 C37 156.8(5) . . . . ? S2 Ir4 C32 C37 78.1(5) . . . . ? Cl3 Ir4 C32 C37 -90.8(4) . . . . ? Ir3 Ir4 C32 C37 18.7(5) . . . . ? C31 C32 C33 C34 1.5(6) . . . . ? C37 C32 C33 C34 -178.3(5) . . . . ? Ir4 C32 C33 C34 61.5(3) . . . . ? C31 C32 C33 C38 176.5(5) . . . . ? C37 C32 C33 C38 -3.3(9) . . . . ? Ir4 C32 C33 C38 -123.5(5) . . . . ? C31 C32 C33 Ir4 -60.0(3) . . . . ? C37 C32 C33 Ir4 120.2(5) . . . . ? C31 Ir4 C33 C32 36.8(3) . . . . ? C34 Ir4 C33 C32 117.2(4) . . . . ? C35 Ir4 C33 C32 80.0(3) . . . . ? S2 Ir4 C33 C32 68.9(6) . . . . ? Cl3 Ir4 C33 C32 -156.0(3) . . . . ? Ir3 Ir4 C33 C32 -61.7(4) . . . . ? C31 Ir4 C33 C34 -80.4(3) . . . . ? C32 Ir4 C33 C34 -117.2(4) . . . . ? C35 Ir4 C33 C34 -37.2(3) . . . . ? S2 Ir4 C33 C34 -48.3(7) . . . . ? Cl3 Ir4 C33 C34 86.8(3) . . . . ? Ir3 Ir4 C33 C34 -178.9(2) . . . . ? C31 Ir4 C33 C38 160.5(6) . . . . ? C34 Ir4 C33 C38 -119.1(6) . . . . ? C32 Ir4 C33 C38 123.7(6) . . . . ? C35 Ir4 C33 C38 -156.3(6) . . . . ? S2 Ir4 C33 C38 -167.4(4) . . . . ? Cl3 Ir4 C33 C38 -32.3(5) . . . . ? Ir3 Ir4 C33 C38 62.0(6) . . . . ? C32 C33 C34 C35 0.1(5) . . . . ? C38 C33 C34 C35 -175.1(5) . . . . ? Ir4 C33 C34 C35 62.0(3) . . . . ? C32 C33 C34 C39 179.6(5) . . . . ? C38 C33 C34 C39 4.4(8) . . . . ? Ir4 C33 C34 C39 -118.5(5) . . . . ? C32 C33 C34 Ir4 -62.0(3) . . . . ? C38 C33 C34 Ir4 122.8(5) . . . . ? C31 Ir4 C34 C35 -37.5(3) . . . . ? C33 Ir4 C34 C35 -117.8(4) . . . . ? C32 Ir4 C34 C35 -80.4(3) . . . . ? S2 Ir4 C34 C35 47.1(4) . . . . ? Cl3 Ir4 C34 C35 146.2(3) . . . . ? Ir3 Ir4 C34 C35 -95(5) . . . . ? C31 Ir4 C34 C33 80.3(3) . . . . ? C32 Ir4 C34 C33 37.5(3) . . . . ? C35 Ir4 C34 C33 117.8(4) . . . . ? S2 Ir4 C34 C33 165.0(2) . . . . ? Cl3 Ir4 C34 C33 -96.0(3) . . . . ? Ir3 Ir4 C34 C33 23(5) . . . . ? C31 Ir4 C34 C39 -159.5(6) . . . . ? C33 Ir4 C34 C39 120.1(6) . . . . ? C32 Ir4 C34 C39 157.6(6) . . . . ? C35 Ir4 C34 C39 -122.0(6) . . . . ? S2 Ir4 C34 C39 -74.9(5) . . . . ? Cl3 Ir4 C34 C39 24.2(5) . . . . ? Ir3 Ir4 C34 C39 143(4) . . . . ? C33 C34 C35 C31 -1.6(5) . . . . ? C39 C34 C35 C31 178.9(5) . . . . ? Ir4 C34 C35 C31 59.8(3) . . . . ? C33 C34 C35 C40 176.1(5) . . . . ? C39 C34 C35 C40 -3.4(9) . . . . ? Ir4 C34 C35 C40 -122.5(5) . . . . ? C33 C34 C35 Ir4 -61.4(3) . . . . ? C39 C34 C35 Ir4 119.1(5) . . . . ? C32 C31 C35 C34 2.5(5) . . . . ? C36 C31 C35 C34 170.9(5) . . . . ? Ir4 C31 C35 C34 -60.3(3) . . . . ? C32 C31 C35 C40 -175.3(5) . . . . ? C36 C31 C35 C40 -6.9(8) . . . . ? Ir4 C31 C35 C40 121.9(5) . . . . ? C32 C31 C35 Ir4 62.8(3) . . . . ? C36 C31 C35 Ir4 -128.8(5) . . . . ? C31 Ir4 C35 C34 118.6(4) . . . . ? C33 Ir4 C35 C34 38.0(3) . . . . ? C32 Ir4 C35 C34 80.4(3) . . . . ? S2 Ir4 C35 C34 -145.0(3) . . . . ? Cl3 Ir4 C35 C34 -41.4(3) . . . . ? Ir3 Ir4 C35 C34 176.9(2) . . . . ? C34 Ir4 C35 C31 -118.6(4) . . . . ? C33 Ir4 C35 C31 -80.6(3) . . . . ? C32 Ir4 C35 C31 -38.2(3) . . . . ? S2 Ir4 C35 C31 96.4(3) . . . . ? Cl3 Ir4 C35 C31 -160.0(2) . . . . ? Ir3 Ir4 C35 C31 58.3(4) . . . . ? C31 Ir4 C35 C40 -118.0(7) . . . . ? C34 Ir4 C35 C40 123.4(7) . . . . ? C33 Ir4 C35 C40 161.4(6) . . . . ? C32 Ir4 C35 C40 -156.2(6) . . . . ? S2 Ir4 C35 C40 -21.6(6) . . . . ? Cl3 Ir4 C35 C40 82.0(5) . . . . ? Ir3 Ir4 C35 C40 -59.6(6) . . . . ? C44 Ir3 C41 C42 -79.9(3) . . . . ? C43 Ir3 C41 C42 -37.4(3) . . . . ? C45 Ir3 C41 C42 -117.3(4) . . . . ? S2 Ir3 C41 C42 141.1(3) . . . . ? Cl4 Ir3 C41 C42 -99.2(4) . . . . ? Ir4 Ir3 C41 C42 85.2(3) . . . . ? C44 Ir3 C41 C45 37.4(3) . . . . ? C43 Ir3 C41 C45 79.9(3) . . . . ? C42 Ir3 C41 C45 117.3(4) . . . . ? S2 Ir3 C41 C45 -101.6(3) . . . . ? Cl4 Ir3 C41 C45 18.1(5) . . . . ? Ir4 Ir3 C41 C45 -157.4(2) . . . . ? C44 Ir3 C41 C46 159.2(6) . . . . ? C43 Ir3 C41 C46 -158.3(6) . . . . ? C42 Ir3 C41 C46 -120.9(6) . . . . ? C45 Ir3 C41 C46 121.8(6) . . . . ? S2 Ir3 C41 C46 20.2(5) . . . . ? Cl4 Ir3 C41 C46 139.9(4) . . . . ? Ir4 Ir3 C41 C46 -35.7(5) . . . . ? C45 C41 C42 C43 -1.8(5) . . . . ? C46 C41 C42 C43 -172.5(5) . . . . ? Ir3 C41 C42 C43 60.4(3) . . . . ? C45 C41 C42 C47 174.6(5) . . . . ? C46 C41 C42 C47 3.9(8) . . . . ? Ir3 C41 C42 C47 -123.2(5) . . . . ? C45 C41 C42 Ir3 -62.2(3) . . . . ? C46 C41 C42 Ir3 127.1(5) . . . . ? C44 Ir3 C42 C41 80.8(3) . . . . ? C43 Ir3 C42 C41 118.7(4) . . . . ? C45 Ir3 C42 C41 38.1(3) . . . . ? S2 Ir3 C42 C41 -58.1(4) . . . . ? Cl4 Ir3 C42 C41 138.5(3) . . . . ? Ir4 Ir3 C42 C41 -111.6(3) . . . . ? C41 Ir3 C42 C43 -118.7(4) . . . . ? C44 Ir3 C42 C43 -38.0(3) . . . . ? C45 Ir3 C42 C43 -80.6(3) . . . . ? S2 Ir3 C42 C43 -176.9(2) . . . . ? Cl4 Ir3 C42 C43 19.8(4) . . . . ? Ir4 Ir3 C42 C43 129.7(3) . . . . ? C41 Ir3 C42 C47 121.0(6) . . . . ? C44 Ir3 C42 C47 -158.2(5) . . . . ? C43 Ir3 C42 C47 -120.3(6) . . . . ? C45 Ir3 C42 C47 159.1(5) . . . . ? S2 Ir3 C42 C47 62.9(5) . . . . ? Cl4 Ir3 C42 C47 -100.5(5) . . . . ? Ir4 Ir3 C42 C47 9.4(5) . . . . ? C41 C42 C43 C44 1.7(6) . . . . ? C47 C42 C43 C44 -174.8(5) . . . . ? Ir3 C42 C43 C44 61.9(3) . . . . ? C41 C42 C43 C48 176.0(5) . . . . ? C47 C42 C43 C48 -0.5(8) . . . . ? Ir3 C42 C43 C48 -123.8(5) . . . . ? C41 C42 C43 Ir3 -60.3(3) . . . . ? C47 C42 C43 Ir3 123.2(5) . . . . ? C41 Ir3 C43 C44 -79.7(3) . . . . ? C42 Ir3 C43 C44 -116.6(4) . . . . ? C45 Ir3 C43 C44 -36.7(3) . . . . ? S2 Ir3 C43 C44 -94.1(14) . . . . ? Cl4 Ir3 C43 C44 76.6(3) . . . . ? Ir4 Ir3 C43 C44 173.6(2) . . . . ? C41 Ir3 C43 C42 36.9(3) . . . . ? C44 Ir3 C43 C42 116.6(4) . . . . ? C45 Ir3 C43 C42 79.9(3) . . . . ? S2 Ir3 C43 C42 22.6(16) . . . . ? Cl4 Ir3 C43 C42 -166.7(3) . . . . ? Ir4 Ir3 C43 C42 -69.8(3) . . . . ? C41 Ir3 C43 C48 158.9(5) . . . . ? C44 Ir3 C43 C48 -121.4(6) . . . . ? C42 Ir3 C43 C48 122.0(6) . . . . ? C45 Ir3 C43 C48 -158.1(5) . . . . ? S2 Ir3 C43 C48 144.5(12) . . . . ? Cl4 Ir3 C43 C48 -44.7(5) . . . . ? Ir4 Ir3 C43 C48 52.2(5) . . . . ? C42 C43 C44 C45 -0.8(6) . . . . ? C48 C43 C44 C45 -175.2(5) . . . . ? Ir3 C43 C44 C45 61.1(4) . . . . ? C42 C43 C44 C49 175.5(5) . . . . ? C48 C43 C44 C49 1.2(8) . . . . ? Ir3 C43 C44 C49 -122.6(5) . . . . ? C42 C43 C44 Ir3 -61.9(3) . . . . ? C48 C43 C44 Ir3 123.8(5) . . . . ? C41 Ir3 C44 C43 81.4(3) . . . . ? C42 Ir3 C44 C43 38.6(3) . . . . ? C45 Ir3 C44 C43 119.3(4) . . . . ? S2 Ir3 C44 C43 170.8(2) . . . . ? Cl4 Ir3 C44 C43 -107.0(3) . . . . ? Ir4 Ir3 C44 C43 -22.0(7) . . . . ? C41 Ir3 C44 C45 -37.9(3) . . . . ? C43 Ir3 C44 C45 -119.3(4) . . . . ? C42 Ir3 C44 C45 -80.7(3) . . . . ? S2 Ir3 C44 C45 51.5(4) . . . . ? Cl4 Ir3 C44 C45 133.7(3) . . . . ? Ir4 Ir3 C44 C45 -141.3(5) . . . . ? C41 Ir3 C44 C49 -158.1(6) . . . . ? C43 Ir3 C44 C49 120.4(6) . . . . ? C42 Ir3 C44 C49 159.1(6) . . . . ? C45 Ir3 C44 C49 -120.3(6) . . . . ? S2 Ir3 C44 C49 -68.8(6) . . . . ? Cl4 Ir3 C44 C49 13.4(5) . . . . ? Ir4 Ir3 C44 C49 98.4(7) . . . . ? C43 C44 C45 C41 -0.3(6) . . . . ? C49 C44 C45 C41 -176.6(5) . . . . ? Ir3 C44 C45 C41 60.6(3) . . . . ? C43 C44 C45 C50 172.0(5) . . . . ? C49 C44 C45 C50 -4.4(8) . . . . ? Ir3 C44 C45 C50 -127.1(5) . . . . ? C43 C44 C45 Ir3 -60.9(4) . . . . ? C49 C44 C45 Ir3 122.7(5) . . . . ? C42 C41 C45 C44 1.3(5) . . . . ? C46 C41 C45 C44 171.9(5) . . . . ? Ir3 C41 C45 C44 -61.0(3) . . . . ? C42 C41 C45 C50 -170.8(5) . . . . ? C46 C41 C45 C50 -0.1(8) . . . . ? Ir3 C41 C45 C50 126.9(5) . . . . ? C42 C41 C45 Ir3 62.3(3) . . . . ? C46 C41 C45 Ir3 -127.1(5) . . . . ? C41 Ir3 C45 C44 117.8(4) . . . . ? C43 Ir3 C45 C44 36.7(3) . . . . ? C42 Ir3 C45 C44 80.1(3) . . . . ? S2 Ir3 C45 C44 -148.5(3) . . . . ? Cl4 Ir3 C45 C44 -53.3(3) . . . . ? Ir4 Ir3 C45 C44 162.5(2) . . . . ? C44 Ir3 C45 C41 -117.8(4) . . . . ? C43 Ir3 C45 C41 -81.1(3) . . . . ? C42 Ir3 C45 C41 -37.7(3) . . . . ? S2 Ir3 C45 C41 93.7(3) . . . . ? Cl4 Ir3 C45 C41 -171.1(2) . . . . ? Ir4 Ir3 C45 C41 44.6(4) . . . . ? C41 Ir3 C45 C50 -122.2(7) . . . . ? C44 Ir3 C45 C50 120.0(6) . . . . ? C43 Ir3 C45 C50 156.7(6) . . . . ? C42 Ir3 C45 C50 -159.9(6) . . . . ? S2 Ir3 C45 C50 -28.5(6) . . . . ? Cl4 Ir3 C45 C50 66.7(6) . . . . ? Ir4 Ir3 C45 C50 -77.5(6) . . . . ? Ir4 S2 C51 C55 -69.9(4) . . . . ? Ir3 S2 C51 C55 -153.7(3) . . . . ? Ir4 S2 C51 C52 172.8(3) . . . . ? Ir3 S2 C51 C52 89.0(4) . . . . ? C55 C51 C52 C53 66.9(6) . . . . ? S2 C51 C52 C53 -176.8(4) . . . . ? C51 C52 C53 C54 -173.5(5) . . . . ? C52 C51 C55 O2 57.7(6) . . . . ? S2 C51 C55 O2 -61.7(6) . . . . ? C52 C51 C55 C56 -119.8(5) . . . . ? S2 C51 C55 C56 120.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 37.78 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.731 _refine_diff_density_min -3.357 _refine_diff_density_rms 0.270 #===end