data_s92 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C29 H28 Cl2 Ir N2 P S2' _chemical_formula_sum 'C29 H28 Cl2 Ir N2 P S2' _chemical_formula_weight 762.72 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.97970(10) _cell_length_b 16.1834(2) _cell_length_c 21.5337(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.4090(10) _cell_angle_gamma 90.00 _cell_volume 2780.76(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 21051 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.822 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1496 _exptl_absorpt_coefficient_mu 5.224 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.2857 _exptl_absorpt_correction_T_max 0.8182 _exptl_absorpt_process_details 'SORTAV (R.H. Blessing, 1995, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf Nonius KappaCCD area detector' _diffrn_measurement_method '\w and \f scans to fill Ewald sphere' _diffrn_detector_area_resol_mean '9.091 pixels/mm' _diffrn_standards_number 'n/a' _diffrn_standards_interval_count 'n/a' _diffrn_standards_interval_time 'n/a' _diffrn_standards_decay_% 'n/a' _diffrn_reflns_number 25488 _diffrn_reflns_av_R_equivalents 0.0496 _diffrn_reflns_av_sigmaI/netI 0.0413 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.03 _reflns_number_total 4898 _reflns_number_gt 4306 _reflns_threshold_expression >2\s(I) _computing_data_collection ; 'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) ' ; _computing_cell_refinement 'DENZO and COLLECT' _computing_data_reduction 'DENZO and COLLECT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material SHELXL-97 _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^ > 2\s(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^)+(0.0264P)^2^+4.7566P] 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 SHELXL _refine_ls_extinction_coef 0.00039(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4898 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0271 _refine_ls_wR_factor_ref 0.0650 _refine_ls_wR_factor_gt 0.0624 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _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 0.082432(19) 0.185079(9) 0.321329(7) 0.01543(8) Uani 1 1 d . . . Cl1 Cl 0.30290(13) 0.15839(7) 0.24779(5) 0.0227(2) Uani 1 1 d . . . P1 P 0.24481(13) 0.29341(7) 0.44470(5) 0.0170(2) Uani 1 1 d . . . S2 S 0.04948(14) 0.46961(7) 0.32788(5) 0.0222(2) Uani 1 1 d . . . S1 S 0.31412(13) 0.19521(6) 0.39350(5) 0.0191(2) Uani 1 1 d . . . Cl2 Cl -0.03659(16) 0.49761(7) 0.07484(5) 0.0348(3) Uani 1 1 d . . . N1 N 0.1041(4) 0.31421(19) 0.30627(16) 0.0159(7) Uani 1 1 d . . . N2 N 0.1162(4) 0.3579(2) 0.41354(15) 0.0195(8) Uani 1 1 d . . . C1 C -0.1892(5) 0.1889(2) 0.31294(19) 0.0191(9) Uani 1 1 d . . . C13 C 0.1299(6) 0.1699(3) 0.6035(2) 0.0246(10) Uani 1 1 d . . . H13 H 0.1600 0.1194 0.6230 0.029 Uiso 1 1 calc R . . C16 C 0.0452(6) 0.3182(3) 0.5480(2) 0.0261(10) Uani 1 1 d . . . H16 H 0.0167 0.3695 0.5292 0.031 Uiso 1 1 calc R . . C9 C 0.0170(6) 0.0402(3) 0.4245(2) 0.0280(10) Uani 1 1 d . . . H9A H -0.0109 0.0690 0.4631 0.042 Uiso 1 1 calc R . . H9B H 0.1390 0.0354 0.4211 0.042 Uiso 1 1 calc R . . H9C H -0.0331 -0.0151 0.4248 0.042 Uiso 1 1 calc R . . C29 C 0.0759(5) 0.3522(3) 0.24848(18) 0.0185(9) Uani 1 1 d . . . C26 C 0.0073(5) 0.4426(3) 0.14243(19) 0.0246(10) Uani 1 1 d . . . C15 C -0.0218(6) 0.2972(3) 0.6047(2) 0.0308(11) Uani 1 1 d . . . H15 H -0.0966 0.3339 0.6249 0.037 Uiso 1 1 calc R . . C27 C 0.0516(6) 0.3599(3) 0.13778(19) 0.0245(10) Uani 1 1 d . . . H27 H 0.0616 0.3349 0.0980 0.029 Uiso 1 1 calc R . . C12 C 0.1976(5) 0.1900(2) 0.5463(2) 0.0199(9) Uani 1 1 d . . . H12 H 0.2727 0.1532 0.5264 0.024 Uiso 1 1 calc R . . C6 C -0.2895(5) 0.2641(3) 0.2964(2) 0.0270(10) Uani 1 1 d . . . H6A H -0.3185 0.2940 0.3344 0.040 Uiso 1 1 calc R . . H6B H -0.3923 0.2473 0.2747 0.040 Uiso 1 1 calc R . . H6C H -0.2233 0.3000 0.2694 0.040 Uiso 1 1 calc R . . C22 C 0.5144(6) 0.3912(3) 0.4167(2) 0.0316(11) Uani 1 1 d . . . H22 H 0.4756 0.3855 0.3751 0.038 Uiso 1 1 calc R . . C18 C 0.4944(6) 0.3584(3) 0.5241(2) 0.0306(11) Uani 1 1 d . . . H18 H 0.4412 0.3297 0.5569 0.037 Uiso 1 1 calc R . . C17 C 0.4330(5) 0.3507(3) 0.4641(2) 0.0228(10) Uani 1 1 d . . . C19 C 0.6319(6) 0.4075(3) 0.5366(3) 0.0431(14) Uani 1 1 d . . . H19 H 0.6722 0.4127 0.5781 0.052 Uiso 1 1 calc R . . C14 C 0.0200(5) 0.2225(3) 0.6322(2) 0.0257(10) Uani 1 1 d . . . H14 H -0.0275 0.2076 0.6709 0.031 Uiso 1 1 calc R . . C11 C 0.1541(5) 0.2648(3) 0.51829(18) 0.0185(9) Uani 1 1 d . . . C20 C 0.7099(6) 0.4484(3) 0.4898(3) 0.0483(16) Uani 1 1 d . . . H20 H 0.8038 0.4826 0.4986 0.058 Uiso 1 1 calc R . . C10 C -0.2026(5) 0.2041(3) 0.4334(2) 0.0258(10) Uani 1 1 d . . . H10A H -0.1529 0.1761 0.4694 0.039 Uiso 1 1 calc R . . H10B H -0.3250 0.2002 0.4354 0.039 Uiso 1 1 calc R . . H10C H -0.1693 0.2624 0.4336 0.039 Uiso 1 1 calc R . . C23 C 0.0976(5) 0.3685(2) 0.35301(18) 0.0169(9) Uani 1 1 d . . . C24 C 0.0377(5) 0.4363(2) 0.25180(18) 0.0189(9) Uani 1 1 d . . . C25 C -0.0001(5) 0.4823(3) 0.1987(2) 0.0235(10) Uani 1 1 d . . . H25 H -0.0299 0.5390 0.2014 0.028 Uiso 1 1 calc R . . C2 C -0.1237(5) 0.1292(3) 0.27024(19) 0.0202(9) Uani 1 1 d . . . C28 C 0.0811(6) 0.3134(3) 0.1909(2) 0.0214(10) Uani 1 1 d . . . H28 H 0.1046 0.2560 0.1879 0.026 Uiso 1 1 calc R . . C7 C -0.1503(6) 0.1263(3) 0.20129(19) 0.0304(11) Uani 1 1 d . . . H7A H -0.0902 0.0789 0.1840 0.046 Uiso 1 1 calc R . . H7B H -0.1080 0.1774 0.1826 0.046 Uiso 1 1 calc R . . H7C H -0.2703 0.1208 0.1921 0.046 Uiso 1 1 calc R . . C8 C 0.0397(6) -0.0101(3) 0.2797(2) 0.0310(11) Uani 1 1 d . . . H8A H 0.0316 -0.0080 0.2343 0.047 Uiso 1 1 calc R . . H8B H -0.0203 -0.0588 0.2949 0.047 Uiso 1 1 calc R . . H8C H 0.1578 -0.0135 0.2922 0.047 Uiso 1 1 calc R . . C4 C -0.0503(5) 0.0880(3) 0.37029(19) 0.0222(9) Uani 1 1 d . . . C5 C -0.1428(5) 0.1641(3) 0.37518(19) 0.0188(9) Uani 1 1 d . . . C3 C -0.0364(5) 0.0662(3) 0.30657(19) 0.0211(9) Uani 1 1 d . . . C21 C 0.6526(6) 0.4403(3) 0.4297(3) 0.0435(14) Uani 1 1 d . . . H21 H 0.7080 0.4684 0.3969 0.052 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 0.01614(10) 0.01592(12) 0.01424(11) 0.00056(6) 0.00179(7) -0.00007(6) Cl1 0.0238(5) 0.0249(6) 0.0195(5) 0.0013(4) 0.0078(4) 0.0039(4) P1 0.0162(5) 0.0196(6) 0.0152(5) 0.0001(4) 0.0010(4) 0.0023(4) S2 0.0301(6) 0.0183(6) 0.0182(5) 0.0028(4) -0.0030(5) -0.0012(5) S1 0.0171(5) 0.0213(6) 0.0187(5) -0.0025(4) -0.0002(4) 0.0038(4) Cl2 0.0493(7) 0.0302(7) 0.0247(6) 0.0119(5) -0.0126(5) -0.0075(5) N1 0.0154(17) 0.0168(19) 0.0155(17) 0.0025(13) 0.0012(14) 0.0013(14) N2 0.0228(19) 0.0177(19) 0.0180(18) 0.0009(15) 0.0004(15) 0.0028(15) C1 0.018(2) 0.024(2) 0.016(2) 0.0017(17) 0.0054(18) -0.0036(17) C13 0.026(2) 0.024(2) 0.024(2) 0.0081(19) -0.001(2) -0.0024(19) C16 0.027(2) 0.027(3) 0.024(2) 0.0025(19) 0.002(2) 0.0058(19) C9 0.033(3) 0.023(3) 0.028(2) 0.007(2) 0.003(2) -0.005(2) C29 0.014(2) 0.021(2) 0.020(2) 0.0034(18) -0.0020(17) -0.0043(17) C26 0.027(2) 0.028(3) 0.019(2) 0.0096(19) -0.0016(19) -0.006(2) C15 0.028(2) 0.044(3) 0.021(2) -0.002(2) 0.003(2) 0.008(2) C27 0.031(2) 0.028(3) 0.015(2) 0.0011(18) 0.0006(19) -0.005(2) C12 0.022(2) 0.019(2) 0.019(2) -0.0007(17) 0.0002(19) 0.0020(17) C6 0.019(2) 0.031(3) 0.031(2) 0.002(2) -0.001(2) 0.0040(19) C22 0.024(2) 0.027(3) 0.044(3) -0.002(2) 0.008(2) 0.000(2) C18 0.023(2) 0.030(3) 0.039(3) -0.007(2) -0.004(2) 0.002(2) C17 0.015(2) 0.020(2) 0.033(3) -0.008(2) 0.0044(19) 0.0002(18) C19 0.030(3) 0.041(3) 0.059(4) -0.016(3) -0.020(3) 0.005(2) C14 0.025(2) 0.034(3) 0.019(2) 0.000(2) 0.0030(19) -0.006(2) C11 0.016(2) 0.023(2) 0.017(2) -0.0007(17) 0.0003(17) -0.0045(18) C20 0.016(2) 0.024(3) 0.105(5) -0.013(3) -0.009(3) 0.003(2) C10 0.019(2) 0.035(3) 0.024(2) -0.004(2) 0.0059(19) -0.002(2) C23 0.016(2) 0.015(2) 0.020(2) 0.0018(17) 0.0020(17) -0.0008(17) C24 0.018(2) 0.018(2) 0.021(2) -0.0008(18) -0.0002(17) -0.0013(17) C25 0.028(2) 0.016(2) 0.026(2) 0.0064(18) -0.003(2) -0.0020(19) C2 0.021(2) 0.020(2) 0.019(2) 0.0001(18) 0.0014(18) -0.0061(18) C28 0.025(2) 0.017(2) 0.022(2) 0.0023(17) -0.0003(19) -0.0014(18) C7 0.037(3) 0.034(3) 0.020(2) -0.002(2) -0.004(2) -0.005(2) C8 0.033(3) 0.026(3) 0.035(3) -0.007(2) 0.007(2) -0.002(2) C4 0.021(2) 0.023(2) 0.023(2) 0.0023(18) 0.0012(18) -0.0054(18) C5 0.014(2) 0.023(2) 0.020(2) 0.0014(18) 0.0033(17) -0.0064(17) C3 0.020(2) 0.021(2) 0.022(2) 0.0018(18) 0.0029(18) -0.0066(18) C21 0.026(3) 0.024(3) 0.081(4) 0.006(3) 0.017(3) 0.000(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.122(3) . ? Ir1 C3 2.167(4) . ? Ir1 C2 2.169(4) . ? Ir1 C4 2.172(4) . ? Ir1 C5 2.173(4) . ? Ir1 C1 2.175(4) . ? Ir1 S1 2.4123(10) . ? Ir1 Cl1 2.4144(10) . ? P1 N2 1.607(3) . ? P1 C11 1.807(4) . ? P1 C17 1.811(4) . ? P1 S1 2.0140(15) . ? S2 C24 1.727(4) . ? S2 C23 1.765(4) . ? Cl2 C26 1.739(4) . ? N1 C23 1.337(5) . ? N1 C29 1.405(5) . ? N2 C23 1.322(5) . ? C1 C2 1.435(6) . ? C1 C5 1.445(6) . ? C1 C6 1.497(6) . ? C13 C14 1.371(6) . ? C13 C12 1.388(6) . ? C13 H13 0.9500 . ? C16 C15 1.379(6) . ? C16 C11 1.385(6) . ? C16 H16 0.9500 . ? C9 C4 1.497(6) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C29 C28 1.391(6) . ? C29 C24 1.396(6) . ? C26 C25 1.373(6) . ? C26 C27 1.389(6) . ? C15 C14 1.386(6) . ? C15 H15 0.9500 . ? C27 C28 1.387(6) . ? C27 H27 0.9500 . ? C12 C11 1.395(6) . ? C12 H12 0.9500 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C22 C17 1.379(6) . ? C22 C21 1.387(7) . ? C22 H22 0.9500 . ? C18 C19 1.380(7) . ? C18 C17 1.383(6) . ? C18 H18 0.9500 . ? C19 C20 1.362(8) . ? C19 H19 0.9500 . ? C14 H14 0.9500 . ? C20 C21 1.376(8) . ? C20 H20 0.9500 . ? C10 C5 1.493(6) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C24 C25 1.395(6) . ? C25 H25 0.9500 . ? C2 C3 1.459(6) . ? C2 C7 1.499(6) . ? C28 H28 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C3 1.494(6) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C4 C3 1.422(6) . ? C4 C5 1.439(6) . ? C21 H21 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ir1 C3 152.60(14) . . ? N1 Ir1 C2 113.27(14) . . ? C3 Ir1 C2 39.33(15) . . ? N1 Ir1 C4 145.78(15) . . ? C3 Ir1 C4 38.26(15) . . ? C2 Ir1 C4 64.80(15) . . ? N1 Ir1 C5 107.71(15) . . ? C3 Ir1 C5 64.96(16) . . ? C2 Ir1 C5 65.07(15) . . ? C4 Ir1 C5 38.69(16) . . ? N1 Ir1 C1 92.38(14) . . ? C3 Ir1 C1 65.05(15) . . ? C2 Ir1 C1 38.56(16) . . ? C4 Ir1 C1 64.62(15) . . ? C5 Ir1 C1 38.82(15) . . ? N1 Ir1 S1 88.20(9) . . ? C3 Ir1 S1 119.17(11) . . ? C2 Ir1 S1 158.40(11) . . ? C4 Ir1 S1 96.36(11) . . ? C5 Ir1 S1 107.45(11) . . ? C1 Ir1 S1 144.14(11) . . ? N1 Ir1 Cl1 90.89(10) . . ? C3 Ir1 Cl1 93.73(11) . . ? C2 Ir1 Cl1 98.41(11) . . ? C4 Ir1 Cl1 123.32(12) . . ? C5 Ir1 Cl1 158.68(12) . . ? C1 Ir1 Cl1 132.93(11) . . ? S1 Ir1 Cl1 82.88(4) . . ? N2 P1 C11 105.90(19) . . ? N2 P1 C17 106.9(2) . . ? C11 P1 C17 105.40(19) . . ? N2 P1 S1 117.45(13) . . ? C11 P1 S1 113.02(15) . . ? C17 P1 S1 107.43(14) . . ? C24 S2 C23 90.67(19) . . ? P1 S1 Ir1 101.19(5) . . ? C23 N1 C29 111.8(3) . . ? C23 N1 Ir1 121.9(3) . . ? C29 N1 Ir1 123.6(3) . . ? C23 N2 P1 124.2(3) . . ? C2 C1 C5 108.4(4) . . ? C2 C1 C6 126.2(4) . . ? C5 C1 C6 125.4(4) . . ? C2 C1 Ir1 70.5(2) . . ? C5 C1 Ir1 70.5(2) . . ? C6 C1 Ir1 125.0(3) . . ? C14 C13 C12 120.6(4) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C15 C16 C11 120.2(4) . . ? C15 C16 H16 119.9 . . ? C11 C16 H16 119.9 . . ? 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 . . ? C28 C29 C24 119.6(4) . . ? C28 C29 N1 125.9(4) . . ? C24 C29 N1 114.5(4) . . ? C25 C26 C27 121.8(4) . . ? C25 C26 Cl2 119.3(3) . . ? C27 C26 Cl2 118.9(3) . . ? C16 C15 C14 120.0(4) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C28 C27 C26 120.3(4) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C13 C12 C11 119.3(4) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? 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 . . ? C17 C22 C21 120.1(5) . . ? C17 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C19 C18 C17 120.7(5) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? C22 C17 C18 118.8(4) . . ? C22 C17 P1 117.8(3) . . ? C18 C17 P1 123.3(4) . . ? C20 C19 C18 120.1(5) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C13 C14 C15 120.1(4) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C16 C11 C12 119.8(4) . . ? C16 C11 P1 120.1(3) . . ? C12 C11 P1 120.1(3) . . ? C19 C20 C21 120.1(5) . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? 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 . . ? N2 C23 N1 130.7(4) . . ? N2 C23 S2 116.4(3) . . ? N1 C23 S2 112.8(3) . . ? C25 C24 C29 121.6(4) . . ? C25 C24 S2 128.4(3) . . ? C29 C24 S2 110.0(3) . . ? C26 C25 C24 117.6(4) . . ? C26 C25 H25 121.2 . . ? C24 C25 H25 121.2 . . ? C1 C2 C3 107.6(3) . . ? C1 C2 C7 127.3(4) . . ? C3 C2 C7 124.9(4) . . ? C1 C2 Ir1 70.9(2) . . ? C3 C2 Ir1 70.3(2) . . ? C7 C2 Ir1 128.1(3) . . ? C27 C28 C29 119.0(4) . . ? C27 C28 H28 120.5 . . ? C29 C28 H28 120.5 . . ? 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 . . ? C3 C4 C5 109.1(4) . . ? C3 C4 C9 126.4(4) . . ? C5 C4 C9 124.5(4) . . ? C3 C4 Ir1 70.7(2) . . ? C5 C4 Ir1 70.7(2) . . ? C9 C4 Ir1 125.4(3) . . ? C4 C5 C1 107.3(4) . . ? C4 C5 C10 126.9(4) . . ? C1 C5 C10 125.2(4) . . ? C4 C5 Ir1 70.6(2) . . ? C1 C5 Ir1 70.7(2) . . ? C10 C5 Ir1 130.6(3) . . ? C4 C3 C2 107.7(4) . . ? C4 C3 C8 127.9(4) . . ? C2 C3 C8 124.3(4) . . ? C4 C3 Ir1 71.0(2) . . ? C2 C3 Ir1 70.4(2) . . ? C8 C3 Ir1 127.7(3) . . ? C20 C21 C22 120.1(5) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.409 _refine_diff_density_min -0.993 _refine_diff_density_rms 0.115