data_Compound_12 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H42 Cl20 Ir N P2 S2' _chemical_formula_weight 1636.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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 9.513(2) _cell_length_b 14.790(2) _cell_length_c 24.540(2) _cell_angle_alpha 73.757(11) _cell_angle_beta 87.499(12) _cell_angle_gamma 87.346(18) _cell_volume 3309.7(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 21 _cell_measurement_theta_min 2.53 _cell_measurement_theta_max 12.48 _exptl_crystal_description 'platy needles' _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.83 _exptl_crystal_size_mid 0.67 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.642 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 2.968 _exptl_absorpt_correction_type Semi-empirical _exptl_absorpt_correction_T_min 0.2582 _exptl_absorpt_correction_T_max 0.5589 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 46.53 _diffrn_reflns_number 6949 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0561 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 22.50 _reflns_number_total 6326 _reflns_number_gt 5306 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+3.8893P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6326 _refine_ls_number_parameters 616 _refine_ls_number_restraints 681 _refine_ls_R_factor_all 0.0660 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1314 _refine_ls_wR_factor_gt 0.1242 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.080 _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 Ir Ir 0.82367(4) 0.47936(3) 0.762984(15) 0.03219(19) Uani 1 1 d . . . Cl Cl 1.0687(3) 0.5085(2) 0.77372(12) 0.0508(8) Uani 1 1 d . . . P1 P 0.8955(3) 0.4029(2) 0.69139(11) 0.0383(7) Uani 1 1 d . . . P2 P 0.7686(3) 0.57029(18) 0.82865(10) 0.0337(7) Uani 1 1 d . . . S1 S 0.7116(3) 0.6077(2) 0.68723(11) 0.0466(8) Uani 1 1 d . . . C2 C 0.6352(12) 0.5124(8) 0.7288(4) 0.038(3) Uani 1 1 d . . . N3 N 0.5097(11) 0.4820(7) 0.7307(3) 0.046(2) Uani 1 1 d . . . C4 C 0.4031(14) 0.5384(10) 0.6929(5) 0.073(4) Uani 1 1 d . . . H4A H 0.3863 0.5976 0.7014 0.110 Uiso 1 1 calc R . . H4B H 0.3171 0.5050 0.6985 0.110 Uiso 1 1 calc R . . H4C H 0.4361 0.5495 0.6542 0.110 Uiso 1 1 calc R . . C5 C 0.4626(13) 0.3958(9) 0.7706(5) 0.064(4) Uani 1 1 d . . . H5A H 0.5387 0.3660 0.7943 0.095 Uiso 1 1 calc R . . H5B H 0.4323 0.3540 0.7501 0.095 Uiso 1 1 calc R . . H5C H 0.3855 0.4102 0.7937 0.095 Uiso 1 1 calc R . . C6 C 0.8155(14) 0.3652(8) 0.8195(4) 0.056(3) Uani 1 1 d . . . S6 S 0.8064(5) 0.2711(2) 0.86300(14) 0.0800(12) Uani 1 1 d . . . C8 C 1.0057(8) 0.4695(6) 0.6337(3) 0.048(3) Uani 1 1 d G . . C9 C 1.0445(9) 0.5605(6) 0.6299(3) 0.056(3) Uani 1 1 d G . . H9A H 1.0120 0.5897 0.6573 0.067 Uiso 1 1 calc R . . C10 C 1.1320(10) 0.6080(5) 0.5852(4) 0.077(4) Uani 1 1 d G . . H10A H 1.1580 0.6689 0.5827 0.093 Uiso 1 1 calc R . . C11 C 1.1806(9) 0.5644(7) 0.5442(3) 0.082(5) Uani 1 1 d G . . H11A H 1.2391 0.5962 0.5143 0.099 Uiso 1 1 calc R . . C12 C 1.1417(10) 0.4734(7) 0.5480(3) 0.090(5) Uani 1 1 d G . . H12A H 1.1742 0.4442 0.5206 0.108 Uiso 1 1 calc R . . C13 C 1.0542(10) 0.4259(5) 0.5927(3) 0.070(4) Uani 1 1 d G . . H13A H 1.0282 0.3650 0.5952 0.084 Uiso 1 1 calc R . . C14 C 0.9939(8) 0.2900(4) 0.7159(3) 0.043(3) Uani 1 1 d G . . C15 C 1.0913(8) 0.2798(5) 0.7580(3) 0.058(3) Uani 1 1 d G . . H15A H 1.0996 0.3274 0.7755 0.070 Uiso 1 1 calc R . . C16 C 1.1762(8) 0.1983(6) 0.7739(3) 0.072(4) Uani 1 1 d G . . H16A H 1.2414 0.1914 0.8021 0.087 Uiso 1 1 calc R . . C17 C 1.1638(9) 0.1271(5) 0.7477(4) 0.079(4) Uani 1 1 d G . . H17A H 1.2206 0.0726 0.7584 0.094 Uiso 1 1 calc R . . C18 C 1.0664(10) 0.1374(5) 0.7056(4) 0.073(4) Uani 1 1 d G . . H18A H 1.0580 0.0898 0.6881 0.088 Uiso 1 1 calc R . . C19 C 0.9814(8) 0.2189(5) 0.6897(3) 0.060(4) Uani 1 1 d G . . H19A H 0.9162 0.2257 0.6615 0.072 Uiso 1 1 calc R . . C20 C 0.7423(7) 0.3777(6) 0.6573(3) 0.046(3) Uani 1 1 d G . . C21 C 0.6655(10) 0.2991(5) 0.6843(3) 0.067(4) Uani 1 1 d G . . H21A H 0.6986 0.2564 0.7171 0.080 Uiso 1 1 calc R . . C22 C 0.5392(10) 0.2842(6) 0.6623(5) 0.089(5) Uani 1 1 d G . . H22A H 0.4878 0.2315 0.6804 0.107 Uiso 1 1 calc R . . C23 C 0.4897(7) 0.3479(9) 0.6133(5) 0.102(6) Uani 1 1 d GU . . H23A H 0.4052 0.3379 0.5986 0.123 Uiso 1 1 calc R . . C24 C 0.5665(10) 0.4266(7) 0.5863(3) 0.080(5) Uani 1 1 d G . . H24A H 0.5334 0.4692 0.5535 0.097 Uiso 1 1 calc R . . C25 C 0.6928(9) 0.4415(5) 0.6083(3) 0.064(4) Uani 1 1 d G . . H25A H 0.7442 0.4941 0.5902 0.076 Uiso 1 1 calc R . . C26 C 0.8662(8) 0.6780(4) 0.8161(3) 0.040(3) Uani 1 1 d G . . C27 C 0.8931(9) 0.7116(5) 0.8620(2) 0.049(3) Uani 1 1 d G . . H27A H 0.8671 0.6772 0.8986 0.058 Uiso 1 1 calc R . . C28 C 0.9591(9) 0.7967(6) 0.8532(3) 0.069(4) Uani 1 1 d G . . H28A H 0.9771 0.8192 0.8839 0.083 Uiso 1 1 calc R . . C29 C 0.9981(9) 0.8481(5) 0.7984(4) 0.074(4) Uani 1 1 d G . . H29A H 1.0422 0.9051 0.7925 0.089 Uiso 1 1 calc R . . C30 C 0.9711(10) 0.8145(5) 0.7525(3) 0.073(4) Uani 1 1 d G . . H30A H 0.9972 0.8489 0.7159 0.087 Uiso 1 1 calc R . . C31 C 0.9052(9) 0.7294(6) 0.7614(2) 0.063(4) Uani 1 1 d G . . H31A H 0.8872 0.7069 0.7307 0.076 Uiso 1 1 calc R . . C32 C 0.5849(6) 0.6097(5) 0.8278(3) 0.037(3) Uani 1 1 d G . . C33 C 0.5417(8) 0.7033(5) 0.8052(3) 0.054(3) Uani 1 1 d G . . H33A H 0.6082 0.7490 0.7914 0.065 Uiso 1 1 calc R . . C34 C 0.3991(9) 0.7287(5) 0.8032(3) 0.074(4) Uani 1 1 d G . . H34A H 0.3702 0.7913 0.7881 0.089 Uiso 1 1 calc R . . C35 C 0.2997(6) 0.6604(7) 0.8239(3) 0.065(4) Uani 1 1 d G . . H35A H 0.2042 0.6773 0.8226 0.078 Uiso 1 1 calc R . . C36 C 0.3429(7) 0.5667(6) 0.8465(3) 0.057(4) Uani 1 1 d G . . H36A H 0.2764 0.5210 0.8603 0.068 Uiso 1 1 calc R . . C37 C 0.4855(8) 0.5414(4) 0.8485(3) 0.042(3) Uani 1 1 d G . . H37A H 0.5144 0.4787 0.8636 0.051 Uiso 1 1 calc R . . C38 C 0.7993(8) 0.5084(5) 0.9029(2) 0.045(3) Uani 1 1 d G . . C39 C 0.7033(7) 0.5182(5) 0.9454(3) 0.058(3) Uani 1 1 d G . . H39A H 0.6233 0.5572 0.9362 0.069 Uiso 1 1 calc R . . C40 C 0.7269(9) 0.4697(6) 1.0017(3) 0.074(4) Uani 1 1 d G . . H40A H 0.6627 0.4763 1.0301 0.089 Uiso 1 1 calc R . . C41 C 0.8465(10) 0.4114(6) 1.0155(2) 0.069(4) Uani 1 1 d G . . H41A H 0.8623 0.3790 1.0532 0.083 Uiso 1 1 calc R . . C42 C 0.9424(8) 0.4016(5) 0.9730(3) 0.065(4) Uani 1 1 d G . . H42A H 1.0225 0.3626 0.9822 0.078 Uiso 1 1 calc R . . C43 C 0.9188(7) 0.4501(5) 0.9167(3) 0.047(3) Uani 1 1 d G . . H43A H 0.9831 0.4435 0.8883 0.056 Uiso 1 1 calc R . . Cl1 Cl 0.5000 1.0000 0.0000 0.0967(19) Uani 1 2 d S . . Cl1' Cl 0.5000 0.0000 0.5000 0.0739(14) Uani 1 2 d S . . C50 C 0.3790(12) 0.9779(8) 0.1454(7) 0.097(5) Uani 1 1 d D . . H50 H 0.4139 1.0092 0.1069 0.117 Uiso 1 1 calc R . . Cl2 Cl 0.4050(8) 1.0507(6) 0.1872(4) 0.213(4) Uani 1 1 d D . . Cl3 Cl 0.4701(5) 0.8721(4) 0.1683(3) 0.147(2) Uani 1 1 d D . . Cl4 Cl 0.2020(6) 0.9629(4) 0.1426(4) 0.180(3) Uani 1 1 d DU . . C51 C 0.6352(12) 0.7732(9) 0.0366(4) 0.090(5) Uani 1 1 d D . . H51 H 0.6020 0.8358 0.0390 0.108 Uiso 1 1 calc R . . Cl5 Cl 0.7206(6) 0.7854(4) -0.02837(19) 0.138(2) Uani 1 1 d D . . Cl6 Cl 0.4919(6) 0.7036(4) 0.0430(3) 0.175(3) Uani 1 1 d D . . Cl7 Cl 0.7494(7) 0.7254(4) 0.0916(2) 0.144(2) Uani 1 1 d D . . C52 C 0.7756(14) 1.0784(8) 0.0510(5) 0.106(6) Uani 1 1 d D . . H52 H 0.7033 1.0595 0.0295 0.128 Uiso 1 1 calc R . . Cl8 Cl 0.8463(8) 0.9813(5) 0.0981(3) 0.197(3) Uani 1 1 d D . . Cl9 Cl 0.9028(8) 1.1383(5) 0.0051(2) 0.175(3) Uani 1 1 d D . . Cl10 Cl 0.6995(7) 1.1525(6) 0.0893(3) 0.211(4) Uani 1 1 d D . . C53 C 0.3138(13) 0.2073(9) 0.4941(4) 0.087(5) Uani 1 1 d D . . H53 H 0.3655 0.1505 0.4900 0.104 Uiso 1 1 calc R . . Cl11 Cl 0.2588(8) 0.1876(4) 0.5640(2) 0.162(3) Uani 1 1 d D . . Cl12 Cl 0.1744(8) 0.2286(6) 0.4498(3) 0.213(3) Uani 1 1 d DU . . Cl13 Cl 0.4246(7) 0.3010(4) 0.4719(2) 0.144(2) Uani 1 1 d D . . C54 C 0.6419(13) 0.1026(10) 0.3728(6) 0.085(6) Uani 0.797(14) 1 d PDU A 1 H54 H 0.6160 0.0574 0.4090 0.103 Uiso 0.797(14) 1 calc PR A 1 Cl14 Cl 0.5015(11) 0.1823(6) 0.3496(3) 0.149(4) Uani 0.797(14) 1 d PDU A 1 Cl15 Cl 0.7859(13) 0.1647(12) 0.3813(6) 0.257(6) Uani 0.797(14) 1 d PDU A 1 Cl16 Cl 0.6849(11) 0.0439(4) 0.3224(3) 0.137(3) Uani 0.797(14) 1 d PDU A 1 C54' C 0.711(4) 0.122(5) 0.342(6) 0.18(4) Uiso 0.203(14) 1 d PDU A 2 H54' H 0.7711 0.1462 0.3081 0.211 Uiso 0.203(14) 1 calc PR A 2 Cl17 Cl 0.611(4) 0.2176(19) 0.3510(13) 0.137(12) Uiso 0.203(14) 1 d PDU A 2 Cl18 Cl 0.816(2) 0.076(3) 0.3930(14) 0.168(15) Uiso 0.203(14) 1 d PDU A 2 Cl19 Cl 0.602(6) 0.043(3) 0.326(3) 0.26(3) Uiso 0.203(14) 1 d PDU A 2 C55 C 0.244(2) -0.0728(10) 0.4243(8) 0.123(13) Uani 0.709(15) 1 d PDU B 1 H55 H 0.3159 -0.0532 0.4458 0.147 Uiso 0.709(15) 1 calc PR B 1 Cl20 Cl 0.0869(15) -0.0137(11) 0.4275(8) 0.267(8) Uani 0.709(15) 1 d PDU B 1 Cl21 Cl 0.2924(16) -0.0483(9) 0.3526(4) 0.202(6) Uani 0.709(15) 1 d PDU B 1 Cl22 Cl 0.2196(16) -0.1934(6) 0.4485(4) 0.188(6) Uani 0.709(15) 1 d PDU B 1 C55' C 0.243(7) -0.057(3) 0.426(3) 0.13(3) Uiso 0.291(15) 1 d PDU B 2 H55' H 0.3103 -0.0304 0.4459 0.154 Uiso 0.291(15) 1 calc PR B 2 Cl23 Cl 0.100(5) -0.093(3) 0.4708(14) 0.27(2) Uiso 0.291(15) 1 d PDU B 2 Cl24 Cl 0.205(4) 0.024(2) 0.3673(14) 0.262(19) Uiso 0.291(15) 1 d PDU B 2 Cl25 Cl 0.321(4) -0.158(2) 0.4136(19) 0.259(19) Uiso 0.291(15) 1 d PDU B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir 0.0287(3) 0.0360(3) 0.0315(3) -0.00942(18) -0.00170(18) 0.0026(2) Cl 0.0301(17) 0.067(2) 0.0599(17) -0.0250(15) -0.0012(14) -0.0005(16) P1 0.0345(18) 0.0461(18) 0.0361(14) -0.0162(13) -0.0057(13) 0.0121(15) P2 0.0351(18) 0.0334(16) 0.0330(14) -0.0107(12) -0.0029(13) 0.0059(14) S1 0.0453(19) 0.0476(18) 0.0407(15) -0.0035(13) -0.0032(14) 0.0094(16) C2 0.026(8) 0.052(7) 0.035(6) -0.010(5) 0.005(5) 0.004(6) N3 0.042(7) 0.064(7) 0.032(5) -0.018(5) 0.001(5) 0.002(6) C4 0.051(9) 0.099(11) 0.071(9) -0.027(8) -0.011(8) 0.010(9) C5 0.041(8) 0.082(10) 0.073(8) -0.031(8) -0.004(7) 0.003(8) C6 0.075(9) 0.068(8) 0.017(5) -0.003(5) 0.005(6) -0.002(7) S6 0.118(3) 0.050(2) 0.062(2) 0.0018(16) -0.004(2) -0.009(2) C8 0.035(7) 0.067(9) 0.041(6) -0.017(6) -0.003(6) 0.015(7) C9 0.053(8) 0.061(9) 0.052(7) -0.016(6) 0.010(7) -0.001(7) C10 0.073(10) 0.070(10) 0.081(10) -0.011(8) 0.015(9) -0.006(9) C11 0.061(10) 0.112(13) 0.054(8) 0.005(8) 0.020(7) 0.021(10) C12 0.103(13) 0.088(12) 0.075(10) -0.026(9) 0.022(10) 0.023(11) C13 0.089(11) 0.067(9) 0.048(7) -0.012(7) 0.013(8) 0.002(9) C14 0.040(7) 0.040(7) 0.046(6) -0.008(5) 0.002(6) 0.013(6) C15 0.058(9) 0.051(8) 0.064(8) -0.015(6) -0.020(7) 0.015(7) C16 0.057(9) 0.083(10) 0.077(9) -0.023(8) -0.031(8) 0.025(9) C17 0.089(12) 0.051(9) 0.093(10) -0.019(8) -0.012(9) 0.026(9) C18 0.092(11) 0.052(9) 0.083(9) -0.031(7) -0.004(9) 0.015(9) C19 0.069(9) 0.050(8) 0.071(8) -0.037(7) -0.012(7) 0.021(8) C20 0.047(8) 0.057(8) 0.038(6) -0.021(6) 0.002(6) -0.008(7) C21 0.047(9) 0.083(11) 0.077(9) -0.034(8) -0.008(8) 0.005(8) C22 0.073(12) 0.106(13) 0.109(13) -0.066(11) 0.006(10) -0.009(10) C23 0.082(11) 0.147(14) 0.104(11) -0.077(11) -0.010(10) -0.011(11) C24 0.072(11) 0.129(14) 0.045(7) -0.034(8) -0.028(8) 0.023(10) C25 0.066(10) 0.093(10) 0.041(7) -0.033(7) -0.023(7) 0.017(8) C26 0.030(7) 0.040(6) 0.047(6) -0.011(5) 0.001(5) 0.008(6) C27 0.055(8) 0.042(7) 0.050(7) -0.017(6) 0.004(6) -0.001(7) C28 0.065(10) 0.060(9) 0.091(10) -0.036(8) 0.007(8) -0.012(8) C29 0.064(10) 0.045(8) 0.115(12) -0.026(9) 0.010(9) -0.011(8) C30 0.087(11) 0.059(9) 0.068(9) -0.008(7) 0.002(8) -0.020(9) C31 0.069(10) 0.064(9) 0.062(8) -0.020(7) -0.002(7) -0.021(8) C32 0.043(7) 0.033(7) 0.037(6) -0.012(5) 0.003(5) 0.000(7) C33 0.042(9) 0.051(8) 0.069(8) -0.019(6) 0.001(6) 0.012(7) C34 0.074(12) 0.061(9) 0.081(9) -0.015(7) 0.002(8) 0.024(9) C35 0.033(8) 0.096(12) 0.071(8) -0.035(8) -0.009(7) 0.026(9) C36 0.052(10) 0.081(10) 0.046(7) -0.029(7) 0.005(6) -0.022(8) C37 0.035(8) 0.047(7) 0.045(6) -0.015(5) 0.000(6) 0.006(7) C38 0.054(8) 0.051(7) 0.032(6) -0.016(5) 0.006(6) -0.012(7) C39 0.043(8) 0.077(9) 0.048(7) -0.010(6) -0.002(7) -0.009(7) C40 0.074(11) 0.109(12) 0.036(7) -0.014(7) 0.007(7) -0.023(10) C41 0.084(11) 0.078(10) 0.033(7) 0.006(6) -0.014(8) -0.011(9) C42 0.085(11) 0.057(8) 0.048(7) -0.006(6) -0.021(8) 0.016(8) C43 0.045(8) 0.047(7) 0.050(7) -0.018(6) -0.004(6) 0.005(7) Cl1 0.103(5) 0.065(3) 0.139(5) -0.051(3) -0.063(4) 0.024(3) Cl1' 0.090(4) 0.064(3) 0.062(3) -0.011(2) -0.002(3) 0.009(3) C50 0.069(11) 0.059(10) 0.163(16) -0.030(10) -0.019(11) 0.001(9) Cl2 0.185(7) 0.227(8) 0.288(9) -0.173(8) 0.013(7) -0.051(6) Cl3 0.093(4) 0.109(4) 0.212(6) 0.002(4) -0.025(4) 0.017(3) Cl4 0.102(4) 0.120(4) 0.338(8) -0.098(5) -0.032(5) 0.024(3) C51 0.100(13) 0.065(9) 0.098(11) -0.017(8) 0.025(10) 0.016(9) Cl5 0.150(5) 0.133(4) 0.104(3) -0.003(3) 0.047(3) 0.039(4) Cl6 0.119(5) 0.138(5) 0.221(7) 0.031(5) -0.001(4) -0.028(4) Cl7 0.180(6) 0.140(5) 0.111(4) -0.037(3) -0.023(4) 0.043(4) C52 0.115(15) 0.114(14) 0.081(10) -0.004(10) -0.018(10) -0.036(12) Cl8 0.188(7) 0.167(6) 0.175(6) 0.064(5) -0.046(5) -0.030(5) Cl9 0.212(7) 0.185(6) 0.107(4) 0.002(4) 0.008(4) -0.080(6) Cl10 0.138(6) 0.303(11) 0.245(8) -0.163(8) -0.022(6) -0.009(6) C53 0.114(13) 0.067(9) 0.071(9) -0.012(7) -0.009(9) 0.032(10) Cl11 0.244(8) 0.138(5) 0.102(3) -0.029(3) 0.043(4) -0.062(5) Cl12 0.151(5) 0.258(7) 0.177(5) 0.038(5) -0.044(4) -0.021(5) Cl13 0.197(6) 0.129(4) 0.108(3) -0.033(3) 0.023(4) -0.054(4) C54 0.097(15) 0.071(12) 0.070(11) 0.001(9) 0.033(11) 0.017(12) Cl14 0.178(9) 0.124(6) 0.118(5) -0.003(4) 0.023(5) 0.078(6) Cl15 0.249(10) 0.272(11) 0.286(10) -0.136(8) 0.032(8) -0.049(8) Cl16 0.198(9) 0.081(4) 0.126(5) -0.031(3) 0.055(5) 0.033(5) C55 0.14(2) 0.117(18) 0.135(19) -0.077(15) -0.035(14) 0.024(14) Cl20 0.207(12) 0.263(14) 0.332(16) -0.101(12) 0.028(11) 0.074(10) Cl21 0.267(15) 0.185(11) 0.155(8) -0.047(7) 0.038(8) -0.076(10) Cl22 0.293(16) 0.124(7) 0.136(7) -0.018(5) -0.010(9) -0.019(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir C6 1.864(11) . ? Ir C2 1.994(11) . ? Ir P2 2.399(2) . ? Ir P1 2.402(2) . ? Ir Cl 2.429(3) . ? Ir S1 2.491(3) . ? P1 C8 1.806(7) . ? P1 C20 1.815(7) . ? P1 C14 1.835(6) . ? P2 C32 1.815(6) . ? P2 C38 1.825(5) . ? P2 C26 1.826(6) . ? S1 C2 1.669(11) . ? C2 N3 1.288(13) . ? N3 C5 1.450(15) . ? N3 C4 1.468(15) . ? C6 S6 1.502(11) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C14 C15 1.3900 . ? C14 C19 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? C20 C21 1.3900 . ? C20 C25 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C32 C33 1.3900 . ? C32 C37 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? C38 C39 1.3900 . ? C38 C43 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C50 Cl2 1.713(11) . ? C50 Cl3 1.715(11) . ? C50 Cl4 1.716(11) . ? C51 Cl6 1.722(11) . ? C51 Cl5 1.726(10) . ? C51 Cl7 1.739(11) . ? C52 Cl8 1.704(11) . ? C52 Cl9 1.714(11) . ? C52 Cl10 1.746(12) . ? C53 Cl12 1.712(11) . ? C53 Cl11 1.720(10) . ? C53 Cl13 1.730(11) . ? C54 Cl16 1.725(12) . ? C54 Cl15 1.736(13) . ? C54 Cl14 1.744(12) . ? C54' Cl18 1.61(10) . ? C54' Cl17 1.729(16) . ? C54' Cl19 1.729(16) . ? C55 Cl20 1.708(15) . ? C55 Cl22 1.739(14) . ? C55 Cl21 1.740(15) . ? C55' Cl24 1.63(8) . ? C55' Cl23 1.721(16) . ? C55' Cl25 1.732(16) . ? 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 C6 Ir C2 109.3(5) . . ? C6 Ir P2 93.0(3) . . ? C2 Ir P2 90.9(3) . . ? C6 Ir P1 92.4(3) . . ? C2 Ir P1 90.7(3) . . ? P2 Ir P1 173.42(10) . . ? C6 Ir Cl 96.9(4) . . ? C2 Ir Cl 153.8(3) . . ? P2 Ir Cl 86.38(9) . . ? P1 Ir Cl 89.33(10) . . ? C6 Ir S1 151.2(4) . . ? C2 Ir S1 41.9(3) . . ? P2 Ir S1 88.79(9) . . ? P1 Ir S1 88.19(9) . . ? Cl Ir S1 111.92(11) . . ? C8 P1 C20 104.6(4) . . ? C8 P1 C14 103.2(4) . . ? C20 P1 C14 105.6(4) . . ? C8 P1 Ir 116.1(3) . . ? C20 P1 Ir 110.0(3) . . ? C14 P1 Ir 116.2(2) . . ? C32 P2 C38 104.6(3) . . ? C32 P2 C26 104.5(4) . . ? C38 P2 C26 104.0(3) . . ? C32 P2 Ir 112.7(2) . . ? C38 P2 Ir 114.9(3) . . ? C26 P2 Ir 115.0(3) . . ? C2 S1 Ir 52.9(4) . . ? N3 C2 S1 132.0(9) . . ? N3 C2 Ir 142.7(9) . . ? S1 C2 Ir 85.2(5) . . ? C2 N3 C5 123.9(10) . . ? C2 N3 C4 119.9(11) . . ? C5 N3 C4 116.2(10) . . ? S6 C6 Ir 177.3(8) . . ? C9 C8 C13 120.0 . . ? C9 C8 P1 122.3(5) . . ? C13 C8 P1 117.7(5) . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C12 120.0 . . ? C11 C12 C13 120.0 . . ? C12 C13 C8 120.0 . . ? C15 C14 C19 120.0 . . ? C15 C14 P1 118.6(4) . . ? C19 C14 P1 121.1(4) . . ? C14 C15 C16 120.0 . . ? C17 C16 C15 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C19 120.0 . . ? C18 C19 C14 120.0 . . ? C21 C20 C25 120.0 . . ? C21 C20 P1 119.0(5) . . ? C25 C20 P1 120.6(5) . . ? C20 C21 C22 120.0 . . ? C23 C22 C21 120.0 . . ? C22 C23 C24 120.0 . . ? C25 C24 C23 120.0 . . ? C24 C25 C20 120.0 . . ? C27 C26 C31 120.0 . . ? C27 C26 P2 118.9(4) . . ? C31 C26 P2 121.0(4) . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C30 C29 C28 120.0 . . ? C31 C30 C29 120.0 . . ? C30 C31 C26 120.0 . . ? C33 C32 C37 120.0 . . ? C33 C32 P2 122.6(5) . . ? C37 C32 P2 117.4(5) . . ? C32 C33 C34 120.0 . . ? C33 C34 C35 120.0 . . ? C34 C35 C36 120.0 . . ? C37 C36 C35 120.0 . . ? C36 C37 C32 120.0 . . ? C39 C38 C43 120.0 . . ? C39 C38 P2 120.5(4) . . ? C43 C38 P2 119.5(4) . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C43 120.0 . . ? C42 C43 C38 120.0 . . ? Cl2 C50 Cl3 112.0(8) . . ? Cl2 C50 Cl4 109.3(8) . . ? Cl3 C50 Cl4 111.6(7) . . ? Cl6 C51 Cl5 110.2(7) . . ? Cl6 C51 Cl7 110.3(7) . . ? Cl5 C51 Cl7 110.7(7) . . ? Cl8 C52 Cl9 111.0(8) . . ? Cl8 C52 Cl10 108.1(7) . . ? Cl9 C52 Cl10 108.7(8) . . ? Cl12 C53 Cl11 111.6(7) . . ? Cl12 C53 Cl13 108.3(7) . . ? Cl11 C53 Cl13 112.4(7) . . ? Cl16 C54 Cl15 109.0(8) . . ? Cl16 C54 Cl14 109.4(8) . . ? Cl15 C54 Cl14 108.7(9) . . ? Cl18 C54' Cl17 114(5) . . ? Cl18 C54' Cl19 115(6) . . ? Cl17 C54' Cl19 109.3(14) . . ? Cl20 C55 Cl22 109.3(12) . . ? Cl20 C55 Cl21 106.0(13) . . ? Cl22 C55 Cl21 106.7(11) . . ? Cl24 C55' Cl23 114(4) . . ? Cl24 C55' Cl25 113(4) . . ? Cl23 C55' Cl25 106(3) . . ? _diffrn_measured_fraction_theta_max 0.731 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.731 _refine_diff_density_max 1.161 _refine_diff_density_min -1.143 _refine_diff_density_rms 0.114 #===END