Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_global _audit_creation_date 'Fri Feb 1 20:52:53 2002' _audit_creation_method 'by teXsan' _audit_update_record ? _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Ishii, Youichi' 'Hidai, Masanobu' 'Kuwata, Shigeki' 'Matsukawa, Shoji' _publ_contact_author_name 'Dr Youichi Ishii' _publ_contact_author_address ; The University of Tokyo Graduate School of Engineering Hongo Bunkyo-ku Tokyo 113-8656 JAPAN ; _publ_contact_author_email 'ISHII@CHEMBIO.T.U-TOKYO.AC.JP' _publ_section_title ; Coordination behaviour of (diaryl disulfide)-bridged dinuclear thiairidaindan cores: ligand substitution by isocyanides, CO, hydrazines and hydroxylamine, and related reactions ; #------------------------------------------------------------------------------ data_Ir2(m-MesSSMes)+XyNC_CH2Cl _database_code_CSD 179459 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C72 H68 Cl2 Ir2 N2 P2 S2 ' _chemical_formula_moiety 'C72 H68 Cl2 Ir2 N2 P2 S2 ' _chemical_formula_weight 1542.76 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 21.610(2) _cell_length_b 14.329(8) _cell_length_c 22.434(2) _cell_angle_alpha 90 _cell_angle_beta 113.610(7) _cell_angle_gamma 90 _cell_volume 6365(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.8 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.610 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 4.432 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.817 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 7501 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9989 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9989 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.16 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold criterion of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7310 _reflns_number_gt 4900 _reflns_threshold_criterion F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0345 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4900 _refine_ls_number_parameters 371 _refine_ls_goodness_of_fit_ref 1.242 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]' _refine_ls_shift/su_max 0.0006 _refine_diff_density_max 0.86 _refine_diff_density_min -0.90 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00012(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.08873(1) 0.01057(2) 0.26629(1) 0.03223(6) Uani 1.00 d . . . Cl(1) Cl 0.14585(9) 0.0269(2) 0.19404(9) 0.0694(6) Uani 1.00 d . . . S(1) S 0.02237(7) 0.0165(1) 0.32597(7) 0.0374(4) Uani 1.00 d . . . P(1) P 0.19171(7) 0.0009(1) 0.35520(7) 0.0371(4) Uani 1.00 d . . . N(1) N 0.0771(3) -0.2061(4) 0.2452(3) 0.052(2) Uani 1.00 d . . . C(1) C 0.0421(3) 0.1320(5) 0.3585(3) 0.048(2) Uani 1.00 d . . . C(2) C 0.0735(4) 0.1910(5) 0.3306(4) 0.055(2) Uani 1.00 d . . . C(3) C 0.0909(5) 0.2806(5) 0.3571(5) 0.087(3) Uani 1.00 d . . . C(4) C 0.0781(6) 0.3075(7) 0.4108(6) 0.118(5) Uani 1.00 d . . . C(5) C 0.0487(5) 0.2476(9) 0.4368(6) 0.111(4) Uani 1.00 d . . . C(6) C 0.0295(4) 0.1586(6) 0.4119(4) 0.071(3) Uani 1.00 d . . . C(7) C 0.0905(3) 0.1563(4) 0.2757(3) 0.046(2) Uani 1.00 d . . . C(8) C 0.1019(7) 0.4047(7) 0.4407(6) 0.188(6) Uani 1.00 d . . . C(9) C -0.0005(5) 0.0949(9) 0.4456(4) 0.117(4) Uani 1.00 d . . . C(10) C 0.2410(3) 0.1089(4) 0.3734(3) 0.038(2) Uani 1.00 d . . . C(11) C 0.2402(5) 0.1746(7) 0.4165(5) 0.104(4) Uani 1.00 d . . . C(12) C 0.2750(6) 0.2565(7) 0.4238(6) 0.130(5) Uani 1.00 d . . . C(13) C 0.3135(4) 0.2742(6) 0.3917(5) 0.078(3) Uani 1.00 d . . . C(14) C 0.3141(5) 0.2123(7) 0.3479(5) 0.089(4) Uani 1.00 d . . . C(15) C 0.2787(5) 0.1278(6) 0.3389(5) 0.079(3) Uani 1.00 d . . . C(16) C 0.2558(3) -0.0799(4) 0.3515(3) 0.042(2) Uani 1.00 d . . . C(17) C 0.3169(4) -0.0869(6) 0.4051(4) 0.070(3) Uani 1.00 d . . . C(18) C 0.3673(4) -0.1442(6) 0.4063(4) 0.077(3) Uani 1.00 d . . . C(19) C 0.3594(4) -0.1966(6) 0.3530(5) 0.072(3) Uani 1.00 d . . . C(20) C 0.3010(5) -0.1913(7) 0.2984(4) 0.083(3) Uani 1.00 d . . . C(21) C 0.2485(4) -0.1322(6) 0.2984(4) 0.061(2) Uani 1.00 d . . . C(22) C 0.1853(3) -0.0390(5) 0.4300(3) 0.044(2) Uani 1.00 d . . . C(23) C 0.1769(8) 0.0127(7) 0.4740(5) 0.150(6) Uani 1.00 d . . . C(24) C 0.1725(8) -0.0221(8) 0.5295(6) 0.161(6) Uani 1.00 d . . . C(25) C 0.1754(4) -0.1090(7) 0.5416(4) 0.071(3) Uani 1.00 d . . . C(26) C 0.1791(8) -0.1634(8) 0.4981(6) 0.154(6) Uani 1.00 d . . . C(27) C 0.1850(8) -0.1281(7) 0.4417(5) 0.165(6) Uani 1.00 d . . . C(28) C 0.0816(3) -0.1269(4) 0.2534(3) 0.043(2) Uani 1.00 d . . . C(29) C 0.0672(4) -0.2991(5) 0.2235(5) 0.063(3) Uani 1.00 d . . . C(30) C 0.0250(6) -0.3137(7) 0.1574(5) 0.096(4) Uani 1.00 d . . . C(31) C 0.0192(7) -0.4063(9) 0.1377(7) 0.140(6) Uani 1.00 d . . . C(32) C 0.0511(9) -0.4771(8) 0.1786(9) 0.145(7) Uani 1.00 d . . . C(33) C 0.0914(7) -0.4602(7) 0.2417(8) 0.128(5) Uani 1.00 d . . . C(34) C 0.1003(5) -0.3689(6) 0.2656(6) 0.086(4) Uani 1.00 d . . . C(35) C -0.0046(6) -0.2336(9) 0.1132(5) 0.122(5) Uani 1.00 d . . . C(36) C 0.1466(6) -0.3495(7) 0.3341(6) 0.123(5) Uani 1.00 d . . . H(1) H 0.1115 0.3234 0.3383 0.1046 Uiso 1.00 calc . . . H(2) H 0.0406 0.2666 0.4736 0.1333 Uiso 1.00 calc . . . H(3) H 0.1345 0.1776 0.2829 0.0547 Uiso 1.00 calc . . . H(4) H 0.0588 0.1819 0.2363 0.0547 Uiso 1.00 calc . . . H(5) H 0.1340 0.3979 0.4843 0.2256 Uiso 1.00 calc . . . H(6) H 0.1221 0.4367 0.4160 0.2256 Uiso 1.00 calc . . . H(7) H 0.0643 0.4394 0.4403 0.2256 Uiso 1.00 calc . . . H(8) H -0.0409 0.1216 0.4452 0.1409 Uiso 1.00 calc . . . H(9) H -0.0104 0.0365 0.4238 0.1409 Uiso 1.00 calc . . . H(10) H 0.0307 0.0860 0.4893 0.1409 Uiso 1.00 calc . . . H(11) H 0.2150 0.1636 0.4421 0.1249 Uiso 1.00 calc . . . H(12) H 0.2714 0.3023 0.4529 0.1564 Uiso 1.00 calc . . . H(13) H 0.3398 0.3295 0.3997 0.0942 Uiso 1.00 calc . . . H(14) H 0.3390 0.2254 0.3223 0.1067 Uiso 1.00 calc . . . H(15) H 0.2812 0.0835 0.3084 0.0942 Uiso 1.00 calc . . . H(16) H 0.3236 -0.0500 0.4424 0.0843 Uiso 1.00 calc . . . H(17) H 0.4081 -0.1478 0.4442 0.0925 Uiso 1.00 calc . . . H(18) H 0.3946 -0.2369 0.3540 0.0869 Uiso 1.00 calc . . . H(19) H 0.2957 -0.2267 0.2609 0.0991 Uiso 1.00 calc . . . H(20) H 0.2074 -0.1290 0.2607 0.0729 Uiso 1.00 calc . . . H(21) H 0.1738 0.0783 0.4675 0.1804 Uiso 1.00 calc . . . H(22) H 0.1671 0.0203 0.5596 0.1938 Uiso 1.00 calc . . . H(23) H 0.1748 -0.1324 0.5810 0.0847 Uiso 1.00 calc . . . H(24) H 0.1779 -0.2289 0.5037 0.1848 Uiso 1.00 calc . . . H(25) H 0.1890 -0.1710 0.4112 0.1975 Uiso 1.00 calc . . . H(26) H -0.0084 -0.4207 0.0936 0.1679 Uiso 1.00 calc . . . H(27) H 0.0451 -0.5394 0.1628 0.1739 Uiso 1.00 calc . . . H(28) H 0.1137 -0.5104 0.2697 0.1530 Uiso 1.00 calc . . . H(29) H 0.0306 -0.1950 0.1120 0.1467 Uiso 1.00 calc . . . H(30) H -0.0309 -0.2561 0.0707 0.1467 Uiso 1.00 calc . . . H(31) H -0.0324 -0.1984 0.1286 0.1467 Uiso 1.00 calc . . . H(32) H 0.1661 -0.4063 0.3551 0.1470 Uiso 1.00 calc . . . H(33) H 0.1814 -0.3083 0.3347 0.1470 Uiso 1.00 calc . . . H(34) H 0.1221 -0.3214 0.3562 0.1470 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0289(1) 0.0345(1) 0.0342(1) 0.0005(1) 0.01358(8) 0.0005(1) Cl(1) 0.0470(10) 0.118(2) 0.053(1) 0.010(1) 0.0300(9) 0.019(1) S(1) 0.0331(7) 0.0446(9) 0.0349(7) 0.0011(7) 0.0142(6) -0.0015(7) P(1) 0.0310(7) 0.0415(9) 0.0375(8) 0.0028(7) 0.0125(6) 0.0010(8) N(1) 0.043(4) 0.047(3) 0.069(4) 0.001(3) 0.025(3) -0.010(3) C(1) 0.035(4) 0.056(4) 0.044(4) 0.008(3) 0.006(3) -0.020(3) C(2) 0.050(4) 0.039(4) 0.055(5) 0.004(3) -0.001(4) -0.006(3) C(3) 0.089(7) 0.038(4) 0.095(7) 0.003(4) -0.005(6) -0.004(5) C(4) 0.11(1) 0.071(7) 0.094(9) 0.046(6) -0.037(7) -0.050(7) C(5) 0.056(6) 0.14(1) 0.087(9) 0.049(7) -0.023(5) -0.067(8) C(6) 0.034(4) 0.104(7) 0.063(5) 0.014(4) 0.008(4) -0.037(5) C(7) 0.034(3) 0.045(4) 0.044(4) -0.003(3) 0.001(3) 0.010(3) C(8) 0.19(1) 0.079(8) 0.17(1) 0.050(8) -0.06(1) -0.081(8) C(9) 0.070(6) 0.23(1) 0.069(6) -0.027(7) 0.042(5) -0.079(8) C(10) 0.024(3) 0.045(4) 0.044(4) 0.001(2) 0.011(3) 0.000(3) C(11) 0.141(9) 0.095(7) 0.121(9) -0.064(7) 0.098(8) -0.060(6) C(12) 0.19(1) 0.090(8) 0.17(1) -0.080(8) 0.13(1) -0.080(8) C(13) 0.069(6) 0.066(6) 0.096(7) -0.030(5) 0.028(5) -0.013(5) C(14) 0.096(7) 0.077(6) 0.123(9) -0.032(5) 0.074(7) -0.008(6) C(15) 0.104(7) 0.065(5) 0.097(7) -0.022(5) 0.072(6) -0.017(5) C(16) 0.038(4) 0.036(3) 0.052(4) 0.005(3) 0.017(3) 0.003(3) C(17) 0.055(5) 0.067(5) 0.071(6) 0.022(4) 0.007(4) -0.010(4) C(18) 0.053(5) 0.079(6) 0.083(7) 0.018(4) 0.009(5) 0.007(5) C(19) 0.054(5) 0.076(6) 0.092(7) 0.026(4) 0.035(5) 0.011(5) C(20) 0.078(6) 0.098(7) 0.080(7) 0.028(5) 0.040(6) -0.015(5) C(21) 0.046(4) 0.083(6) 0.055(5) 0.019(4) 0.022(4) -0.004(4) C(22) 0.037(3) 0.055(4) 0.034(3) 0.002(3) 0.008(3) 0.008(3) C(23) 0.34(2) 0.067(7) 0.112(8) 0.013(9) 0.16(1) 0.009(6) C(24) 0.35(2) 0.080(8) 0.120(10) 0.01(1) 0.17(1) 0.003(7) C(25) 0.074(6) 0.086(7) 0.059(5) 0.000(5) 0.034(5) 0.019(5) C(26) 0.31(2) 0.083(8) 0.102(9) -0.060(10) 0.12(1) 0.001(7) C(27) 0.37(2) 0.073(7) 0.107(9) -0.083(10) 0.15(1) -0.033(6) C(28) 0.040(4) 0.042(4) 0.050(5) 0.005(3) 0.019(4) 0.003(3) C(29) 0.062(5) 0.043(4) 0.102(7) -0.008(4) 0.050(5) -0.017(4) C(30) 0.109(9) 0.088(7) 0.102(8) -0.034(6) 0.053(7) -0.051(6) C(31) 0.17(1) 0.102(9) 0.16(1) -0.037(9) 0.07(1) -0.084(9) C(32) 0.19(2) 0.059(7) 0.21(2) -0.012(9) 0.11(1) -0.052(10) C(33) 0.15(1) 0.053(6) 0.19(1) 0.006(7) 0.08(1) -0.024(8) C(34) 0.071(6) 0.060(6) 0.129(9) 0.003(5) 0.043(6) -0.011(6) C(35) 0.15(1) 0.113(10) 0.091(9) -0.024(9) 0.037(8) -0.021(7) C(36) 0.120(10) 0.061(6) 0.15(1) 0.018(6) 0.022(8) 0.035(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution DirectMethod _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) Cl(1) 2.410(2) . . yes Ir(1) S(1) 2.323(1) . . yes Ir(1) S(1) 2.465(1) . 2_555 yes Ir(1) P(1) 2.323(2) . . yes Ir(1) C(7) 2.097(6) . . yes Ir(1) C(28) 1.987(6) . . yes S(1) C(1) 1.790(7) . . yes P(1) C(10) 1.830(6) . . yes P(1) C(16) 1.832(6) . . yes P(1) C(22) 1.830(6) . . yes N(1) C(28) 1.149(8) . . yes N(1) C(29) 1.405(8) . . yes C(1) C(2) 1.380(10) . . yes C(1) C(6) 1.385(9) . . yes C(2) C(3) 1.402(10) . . yes C(2) C(7) 1.503(10) . . yes C(3) C(4) 1.39(2) . . yes C(4) C(5) 1.33(2) . . yes C(4) C(8) 1.54(1) . . yes C(5) C(6) 1.39(1) . . yes C(6) C(9) 1.49(1) . . yes C(10) C(11) 1.354(10) . . yes C(10) C(15) 1.359(9) . . yes C(11) C(12) 1.37(1) . . yes C(12) C(13) 1.33(1) . . yes C(13) C(14) 1.33(1) . . yes C(14) C(15) 1.40(1) . . yes C(16) C(17) 1.389(9) . . yes C(16) C(21) 1.362(9) . . yes C(17) C(18) 1.36(1) . . yes C(18) C(19) 1.36(1) . . yes C(19) C(20) 1.36(1) . . yes C(20) C(21) 1.416(10) . . yes C(22) C(23) 1.30(1) . . yes C(22) C(27) 1.30(1) . . yes C(23) C(24) 1.38(1) . . yes C(24) C(25) 1.27(1) . . yes C(25) C(26) 1.28(1) . . yes C(26) C(27) 1.41(1) . . yes C(29) C(30) 1.41(1) . . yes C(29) C(34) 1.37(1) . . yes C(30) C(31) 1.39(1) . . yes C(30) C(35) 1.48(1) . . yes C(31) C(32) 1.36(2) . . yes C(32) C(33) 1.35(2) . . yes C(33) C(34) 1.40(1) . . yes C(34) C(36) 1.49(1) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ir(1) S(1) 170.03(6) . . . yes Cl(1) Ir(1) S(1) 91.20(5) . . 2_555 yes Cl(1) Ir(1) P(1) 90.62(6) . . . yes Cl(1) Ir(1) C(7) 88.7(2) . . . yes Cl(1) Ir(1) C(28) 91.7(2) . . . yes S(1) Ir(1) S(1) 82.19(5) . . 2_555 yes S(1) Ir(1) P(1) 96.17(5) . . . yes S(1) Ir(1) C(7) 84.0(2) . . . yes S(1) Ir(1) C(28) 95.2(2) . . . yes S(1) Ir(1) P(1) 177.78(5) 2_555 . . yes S(1) Ir(1) C(7) 91.3(2) 2_555 . . yes S(1) Ir(1) C(28) 85.4(2) 2_555 . . yes P(1) Ir(1) C(7) 90.0(2) . . . yes P(1) Ir(1) C(28) 93.3(2) . . . yes C(7) Ir(1) C(28) 176.7(2) . . . yes Ir(1) S(1) Ir(1) 97.66(5) . . 2_555 yes Ir(1) S(1) C(1) 99.7(2) . . . yes Ir(1) S(1) C(1) 111.5(2) 2_555 . . yes Ir(1) P(1) C(10) 114.4(2) . . . yes Ir(1) P(1) C(16) 118.7(2) . . . yes Ir(1) P(1) C(22) 114.1(2) . . . yes C(10) P(1) C(16) 99.3(3) . . . yes C(10) P(1) C(22) 108.1(3) . . . yes C(16) P(1) C(22) 100.4(3) . . . yes C(28) N(1) C(29) 169.9(8) . . . yes S(1) C(1) C(2) 117.4(5) . . . yes S(1) C(1) C(6) 120.7(7) . . . yes C(2) C(1) C(6) 121.8(7) . . . yes C(1) C(2) C(3) 117.7(8) . . . yes C(1) C(2) C(7) 119.6(6) . . . yes C(3) C(2) C(7) 122.6(8) . . . yes C(2) C(3) C(4) 120.5(10) . . . yes C(3) C(4) C(5) 119(1) . . . yes C(3) C(4) C(8) 118(1) . . . yes C(5) C(4) C(8) 121(1) . . . yes C(4) C(5) C(6) 122(1) . . . yes C(1) C(6) C(5) 118.1(10) . . . yes C(1) C(6) C(9) 123.2(8) . . . yes C(5) C(6) C(9) 118.7(9) . . . yes Ir(1) C(7) C(2) 114.3(4) . . . yes P(1) C(10) C(11) 125.1(6) . . . yes P(1) C(10) C(15) 118.0(5) . . . yes C(11) C(10) C(15) 116.7(7) . . . yes C(10) C(11) C(12) 121.3(8) . . . yes C(11) C(12) C(13) 122.2(9) . . . yes C(12) C(13) C(14) 118.0(8) . . . yes C(13) C(14) C(15) 121.1(8) . . . yes C(10) C(15) C(14) 120.4(8) . . . yes P(1) C(16) C(17) 118.6(5) . . . yes P(1) C(16) C(21) 124.2(5) . . . yes C(17) C(16) C(21) 117.1(6) . . . yes C(16) C(17) C(18) 122.5(8) . . . yes C(17) C(18) C(19) 119.9(8) . . . yes C(18) C(19) C(20) 120.3(7) . . . yes C(19) C(20) C(21) 119.1(8) . . . yes C(16) C(21) C(20) 121.1(7) . . . yes P(1) C(22) C(23) 127.0(6) . . . yes P(1) C(22) C(27) 119.9(6) . . . yes C(23) C(22) C(27) 113.0(8) . . . yes C(22) C(23) C(24) 124.1(9) . . . yes C(23) C(24) C(25) 122.1(10) . . . yes C(24) C(25) C(26) 116.6(9) . . . yes C(25) C(26) C(27) 121(1) . . . yes C(22) C(27) C(26) 122.6(10) . . . yes Ir(1) C(28) N(1) 179.2(6) . . . yes N(1) C(29) C(30) 116.7(8) . . . yes N(1) C(29) C(34) 119.3(8) . . . yes C(30) C(29) C(34) 123.9(9) . . . yes C(29) C(30) C(31) 114(1) . . . yes C(29) C(30) C(35) 120.8(9) . . . yes C(31) C(30) C(35) 124(1) . . . yes C(30) C(31) C(32) 122(1) . . . yes C(31) C(32) C(33) 120(1) . . . yes C(32) C(33) C(34) 120(1) . . . yes C(29) C(34) C(33) 117(1) . . . yes C(29) C(34) C(36) 121.8(8) . . . yes C(33) C(34) C(36) 120(1) . . . yes #------------------------------------------------------------------------------ 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 Ir(1) S(1) Ir(1) Cl(1) -176.77(8) . . 2_555 2_555 yes Ir(1) S(1) Ir(1) S(1) -4.25(8) . . 2_555 2_555 yes Ir(1) S(1) Ir(1) P(1) 38(1) . . 2_555 2_555 yes Ir(1) S(1) Ir(1) C(7) -88.0(2) . . 2_555 2_555 yes Ir(1) S(1) Ir(1) C(28) 91.7(2) . . 2_555 2_555 yes Ir(1) S(1) C(1) C(2) 14.9(6) . . . . yes Ir(1) S(1) C(1) C(6) -161.5(5) . . . . yes Ir(1) S(1) Ir(1) Cl(1) 52.8(4) . 2_555 2_555 2_555 yes Ir(1) S(1) Ir(1) S(1) 4.01(8) . 2_555 2_555 . yes Ir(1) S(1) Ir(1) P(1) -174.48(6) . 2_555 2_555 2_555 yes Ir(1) S(1) Ir(1) C(7) 96.1(2) . 2_555 2_555 2_555 yes Ir(1) S(1) Ir(1) C(28) -80.6(2) . 2_555 2_555 2_555 yes Ir(1) S(1) C(1) C(2) -87.4(5) . 2_555 2_555 2_555 yes Ir(1) S(1) C(1) C(6) 96.2(6) . 2_555 2_555 2_555 yes Ir(1) P(1) C(10) C(11) 94.0(8) . . . . yes Ir(1) P(1) C(10) C(15) -82.3(6) . . . . yes Ir(1) P(1) C(16) C(17) -178.9(5) . . . . yes Ir(1) P(1) C(16) C(21) 3.3(7) . . . . yes Ir(1) P(1) C(22) C(23) -89(1) . . . . yes Ir(1) P(1) C(22) C(27) 86.3(10) . . . . yes Ir(1) C(7) C(2) C(1) -16.6(8) . . . . yes Ir(1) C(7) C(2) C(3) 160.6(6) . . . . yes Ir(1) C(28) N(1) C(29) 11(47) . . . . yes Cl(1) Ir(1) S(1) C(1) -60.7(4) . . . . yes Cl(1) Ir(1) S(1) C(1) -73.2(3) . . 2_555 2_555 yes Cl(1) Ir(1) P(1) C(10) 67.7(2) . . . . yes Cl(1) Ir(1) P(1) C(16) -49.1(2) . . . . yes Cl(1) Ir(1) P(1) C(22) -167.2(3) . . . . yes Cl(1) Ir(1) C(7) C(2) -166.7(5) . . . . yes Cl(1) Ir(1) C(28) N(1) -60(44) . . . . yes S(1) Ir(1) S(1) Ir(1) -4.25(8) . . 2_555 2_555 yes S(1) Ir(1) S(1) C(1) 99.4(3) . . 2_555 2_555 yes S(1) Ir(1) P(1) C(10) -105.0(2) . . . . yes S(1) Ir(1) P(1) C(16) 138.2(2) . . . . yes S(1) Ir(1) P(1) C(22) 20.1(3) . . . . yes S(1) Ir(1) C(7) C(2) 20.1(4) . . . . yes S(1) Ir(1) C(28) N(1) 112(44) . . . . yes S(1) Ir(1) S(1) Ir(1) 4.01(8) . 2_555 2_555 . yes S(1) Ir(1) S(1) C(1) -109.5(2) . 2_555 2_555 2_555 yes S(1) Ir(1) P(1) C(10) -147(1) . 2_555 2_555 2_555 yes S(1) Ir(1) P(1) C(16) 95(1) . 2_555 2_555 2_555 yes S(1) Ir(1) P(1) C(22) -22(1) . 2_555 2_555 2_555 yes S(1) Ir(1) C(7) C(2) 102.1(5) . 2_555 2_555 2_555 yes S(1) Ir(1) C(28) N(1) 30(44) . 2_555 2_555 2_555 yes S(1) C(1) C(2) C(3) -178.1(5) . . . . yes S(1) C(1) C(2) C(7) -0.9(9) . . . . yes S(1) C(1) C(6) C(5) 177.1(6) . . . . yes S(1) C(1) C(6) C(9) 0(1) . . . . yes P(1) Ir(1) S(1) C(1) 72.0(2) . . . . yes P(1) Ir(1) S(1) C(1) 141(1) . . 2_555 2_555 yes P(1) Ir(1) C(7) C(2) -76.1(5) . . . . yes P(1) Ir(1) C(28) N(1) -151(44) . . . . yes P(1) C(10) C(11) C(12) -175.3(10) . . . . yes P(1) C(10) C(15) C(14) 176.0(8) . . . . yes P(1) C(16) C(17) C(18) -179.4(7) . . . . yes P(1) C(16) C(21) C(20) 178.2(7) . . . . yes P(1) C(22) C(23) C(24) -179(1) . . . . yes P(1) C(22) C(27) C(26) -178(1) . . . . yes N(1) C(28) Ir(1) C(7) 36(46) . . . . yes N(1) C(29) C(30) C(31) 177.4(9) . . . . yes N(1) C(29) C(30) C(35) 2(1) . . . . yes N(1) C(29) C(34) C(33) -177.5(9) . . . . yes N(1) C(29) C(34) C(36) 0(1) . . . . yes C(1) S(1) Ir(1) C(7) -17.3(3) . . . . yes C(1) S(1) Ir(1) C(28) 165.9(3) . . . . yes C(1) S(1) Ir(1) C(7) 15.6(3) . . 2_555 2_555 yes C(1) S(1) Ir(1) C(28) -164.7(3) . . 2_555 2_555 yes C(1) C(2) C(3) C(4) 1(1) . . . . yes C(1) C(6) C(5) C(4) 0(1) . . . . yes C(2) C(1) C(6) C(5) 0(1) . . . . yes C(2) C(1) C(6) C(9) -176.2(8) . . . . yes C(2) C(3) C(4) C(5) 0(1) . . . . yes C(2) C(3) C(4) C(8) 176.4(8) . . . . yes C(2) C(7) Ir(1) C(28) 96(4) . . . . yes C(3) C(2) C(1) C(6) -1(1) . . . . yes C(3) C(4) C(5) C(6) 0(1) . . . . yes C(4) C(3) C(2) C(7) -175.6(8) . . . . yes C(4) C(5) C(6) C(9) 177(1) . . . . yes C(6) C(1) C(2) C(7) 175.5(6) . . . . yes C(6) C(5) C(4) C(8) -177.4(8) . . . . yes C(7) Ir(1) P(1) C(10) -21.0(3) . . . . yes C(7) Ir(1) P(1) C(16) -137.8(3) . . . . yes C(7) Ir(1) P(1) C(22) 104.1(3) . . . . yes C(10) P(1) Ir(1) C(28) 159.4(3) . . . . yes C(10) P(1) C(16) C(17) 56.6(7) . . . . yes C(10) P(1) C(16) C(21) -121.3(6) . . . . yes C(10) P(1) C(22) C(23) 38(1) . . . . yes C(10) P(1) C(22) C(27) -145.3(10) . . . . yes C(10) C(11) C(12) C(13) -3(2) . . . . yes C(10) C(15) C(14) C(13) 2(1) . . . . yes C(11) C(10) P(1) C(16) -138.5(8) . . . . yes C(11) C(10) P(1) C(22) -34.2(9) . . . . yes C(11) C(10) C(15) C(14) 0(1) . . . . yes C(11) C(12) C(13) C(14) 4(2) . . . . yes C(12) C(11) C(10) C(15) 1(1) . . . . yes C(12) C(13) C(14) C(15) -4(1) . . . . yes C(15) C(10) P(1) C(16) 45.2(7) . . . . yes C(15) C(10) P(1) C(22) 149.5(6) . . . . yes C(16) P(1) Ir(1) C(28) 42.6(3) . . . . yes C(16) P(1) C(22) C(23) 142(1) . . . . yes C(16) P(1) C(22) C(27) -41.8(10) . . . . yes C(16) C(17) C(18) C(19) 1(1) . . . . yes C(16) C(21) C(20) C(19) 1(1) . . . . yes C(17) C(16) P(1) C(22) -53.9(7) . . . . yes C(17) C(16) C(21) C(20) 0(1) . . . . yes C(17) C(18) C(19) C(20) 0(1) . . . . yes C(18) C(17) C(16) C(21) -1(1) . . . . yes C(18) C(19) C(20) C(21) -1(1) . . . . yes C(21) C(16) P(1) C(22) 128.3(7) . . . . yes C(22) P(1) Ir(1) C(28) -75.5(3) . . . . yes C(22) C(23) C(24) C(25) 0(2) . . . . yes C(22) C(27) C(26) C(25) -1(2) . . . . yes C(23) C(22) C(27) C(26) -2(2) . . . . yes C(23) C(24) C(25) C(26) -3(2) . . . . yes C(24) C(23) C(22) C(27) 3(2) . . . . yes C(24) C(25) C(26) C(27) 4(2) . . . . yes C(28) N(1) C(29) C(30) -17(4) . . . . yes C(28) N(1) C(29) C(34) 160(3) . . . . yes C(29) C(30) C(31) C(32) 0(1) . . . . yes C(29) C(34) C(33) C(32) 0(1) . . . . yes C(30) C(29) C(34) C(33) 0(1) . . . . yes C(30) C(29) C(34) C(36) 177.2(10) . . . . yes C(30) C(31) C(32) C(33) 0(2) . . . . yes C(31) C(30) C(29) C(34) 0(1) . . . . yes C(31) C(32) C(33) C(34) 0(2) . . . . yes C(32) C(31) C(30) C(35) 174(1) . . . . yes C(32) C(33) C(34) C(36) -177(1) . . . . yes C(34) C(29) C(30) C(35) -174.8(10) . . . . yes C(34) C(29) C(30) C(35) -174.8(10) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(14) C(20) 3.51(1) . 6_555 ? C(14) C(29) 3.53(1) . 6_555 ? C(14) C(30) 3.54(1) . 6_555 ? #------------------------------------------------------------------------------ #===END data_[Ir(SAr)Cl(PPh3)(CO)]2(4a) _database_code_CSD 179460 _audit_creation_date 'Mon Jan 14 23:14:19 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C57.50 H50 Cl2 Ir2 O2 P2 S2 ' _chemical_formula_moiety '?' _chemical_formula_weight 1354.44 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 2/n 1' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,-y,1/2+z -x,-y,-z 1/2-x,y,1/2-z _cell_length_a 23.234(3) _cell_length_b 10.403(2) _cell_length_c 23.726(3) _cell_angle_alpha 90 _cell_angle_beta 109.76(1) _cell_angle_gamma 90 _cell_volume 5396(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.7 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.667 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 5.217 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.688 _exptl_absorpt_correction_T_max 0.989 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 13386 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9988 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9988 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.03 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold criterion of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 12390 _reflns_number_gt 7225 _reflns_threshold_criterion F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.0459 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 7225 _refine_ls_number_parameters 578 _refine_ls_goodness_of_fit_ref 1.515 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00013|Fo|^2^]' _refine_ls_shift/su_max 0.0019 _refine_diff_density_max 1.50 _refine_diff_density_min -1.18 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00013(5) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.22893(2) 0.19966(4) 0.42536(2) 0.02858(10) Uani 1.00 d . . . Ir(2) Ir 0.08521(2) 0.30672(4) 0.32210(2) 0.0304(1) Uani 1.00 d . . . Cl(1) Cl 0.2505(1) 0.0424(2) 0.5034(1) 0.0440(7) Uani 1.00 d . . . Cl(2) Cl 0.0522(1) 0.5066(2) 0.2709(1) 0.0486(8) Uani 1.00 d . . . S(1) S 0.1936(1) 0.3738(2) 0.3603(1) 0.0333(7) Uani 1.00 d . . . S(2) S 0.1206(1) 0.1399(2) 0.3907(1) 0.0324(6) Uani 1.00 d . . . P(1) P 0.3339(1) 0.2405(2) 0.4565(1) 0.0320(7) Uani 1.00 d . . . P(2) P -0.0141(1) 0.2266(2) 0.2837(1) 0.0355(7) Uani 1.00 d . . . O(1) O 0.2316(4) 0.0260(9) 0.3224(4) 0.076(3) Uani 1.00 d . . . O(2) O 0.1239(4) 0.1712(8) 0.2260(3) 0.063(3) Uani 1.00 d . . . C(1) C 0.2055(4) 0.5029(9) 0.4133(5) 0.039(3) Uani 1.00 d . . . C(2) C 0.2163(4) 0.4679(9) 0.4722(5) 0.037(3) Uani 1.00 d . . . C(3) C 0.2247(5) 0.565(1) 0.5145(5) 0.054(4) Uani 1.00 d . . . C(4) C 0.2219(6) 0.694(1) 0.4955(6) 0.071(4) Uani 1.00 d . . . C(5) C 0.2127(6) 0.724(1) 0.4370(7) 0.065(4) Uani 1.00 d . . . C(6) C 0.2050(5) 0.6296(10) 0.3929(5) 0.047(3) Uani 1.00 d . . . C(7) C 0.2175(4) 0.3283(9) 0.4893(4) 0.037(3) Uani 1.00 d . . . C(8) C 0.1990(6) 0.665(1) 0.3314(6) 0.069(4) Uani 1.00 d . . . C(9) C 0.0873(4) 0.183(1) 0.4454(4) 0.040(3) Uani 1.00 d . . . C(10) C 0.0664(4) 0.309(1) 0.4425(4) 0.039(3) Uani 1.00 d . . . C(11) C 0.0443(6) 0.346(1) 0.4880(5) 0.060(4) Uani 1.00 d . . . C(12) C 0.0406(7) 0.263(2) 0.5315(6) 0.080(5) Uani 1.00 d . . . C(13) C 0.0575(6) 0.136(1) 0.5293(6) 0.067(4) Uani 1.00 d . . . C(14) C 0.0820(5) 0.092(1) 0.4865(5) 0.051(3) Uani 1.00 d . . . C(15) C 0.0669(4) 0.3973(10) 0.3930(5) 0.040(3) Uani 1.00 d . . . C(16) C 0.0996(6) -0.046(1) 0.4855(6) 0.067(4) Uani 1.00 d . . . C(17) C 0.2329(4) 0.0872(10) 0.3620(5) 0.039(3) Uani 1.00 d . . . C(18) C 0.1077(4) 0.2226(10) 0.2599(4) 0.039(3) Uani 1.00 d . . . C(19) C 0.3692(4) 0.2667(9) 0.5367(5) 0.038(3) Uani 1.00 d . . . C(20) C 0.3982(5) 0.169(1) 0.5746(5) 0.053(3) Uani 1.00 d . . . C(21) C 0.4210(6) 0.192(1) 0.6360(6) 0.072(4) Uani 1.00 d . . . C(22) C 0.4160(7) 0.310(1) 0.6585(6) 0.077(5) Uani 1.00 d . . . C(23) C 0.3859(6) 0.407(1) 0.6216(5) 0.063(4) Uani 1.00 d . . . C(24) C 0.3630(5) 0.3889(10) 0.5609(5) 0.045(3) Uani 1.00 d . . . C(25) C 0.3770(4) 0.1061(9) 0.4403(4) 0.036(3) Uani 1.00 d . . . C(26) C 0.4300(5) 0.129(1) 0.4285(6) 0.057(4) Uani 1.00 d . . . C(27) C 0.4625(6) 0.031(1) 0.4137(7) 0.075(5) Uani 1.00 d . . . C(28) C 0.4420(6) -0.094(1) 0.4120(6) 0.066(4) Uani 1.00 d . . . C(29) C 0.3896(5) -0.119(1) 0.4251(6) 0.062(4) Uani 1.00 d . . . C(30) C 0.3587(5) -0.020(1) 0.4392(5) 0.047(3) Uani 1.00 d . . . C(31) C 0.3590(4) 0.3728(9) 0.4200(5) 0.036(3) Uani 1.00 d . . . C(32) C 0.3348(5) 0.383(1) 0.3582(5) 0.047(3) Uani 1.00 d . . . C(33) C 0.3576(6) 0.471(1) 0.3275(5) 0.060(4) Uani 1.00 d . . . C(34) C 0.4035(6) 0.554(1) 0.3583(7) 0.068(5) Uani 1.00 d . . . C(35) C 0.4276(6) 0.546(1) 0.4194(7) 0.064(4) Uani 1.00 d . . . C(36) C 0.4057(5) 0.457(1) 0.4505(5) 0.050(3) Uani 1.00 d . . . C(37) C -0.0214(4) 0.0560(9) 0.2974(4) 0.038(3) Uani 1.00 d . . . C(38) C 0.0230(5) -0.028(1) 0.2914(5) 0.050(3) Uani 1.00 d . . . C(39) C 0.0183(6) -0.161(1) 0.2996(5) 0.058(4) Uani 1.00 d . . . C(40) C -0.0290(7) -0.209(1) 0.3131(6) 0.068(4) Uani 1.00 d . . . C(41) C -0.0734(6) -0.131(1) 0.3184(6) 0.064(4) Uani 1.00 d . . . C(42) C -0.0701(5) 0.002(1) 0.3098(5) 0.057(4) Uani 1.00 d . . . C(43) C -0.0691(4) 0.312(1) 0.3098(5) 0.048(3) Uani 1.00 d . . . C(44) C -0.0746(5) 0.284(1) 0.3646(6) 0.062(4) Uani 1.00 d . . . C(45) C -0.1134(6) 0.361(2) 0.3863(7) 0.083(5) Uani 1.00 d . . . C(46) C -0.1445(7) 0.462(2) 0.3523(8) 0.095(6) Uani 1.00 d . . . C(47) C -0.1404(7) 0.488(1) 0.2971(8) 0.093(6) Uani 1.00 d . . . C(48) C -0.1006(6) 0.417(1) 0.2762(6) 0.067(4) Uani 1.00 d . . . C(49) C -0.0486(4) 0.2336(10) 0.2020(4) 0.039(3) Uani 1.00 d . . . C(50) C -0.0248(4) 0.297(1) 0.1650(5) 0.048(3) Uani 1.00 d . . . C(51) C -0.0548(5) 0.297(1) 0.1037(5) 0.059(4) Uani 1.00 d . . . C(52) C -0.1081(6) 0.237(1) 0.0787(5) 0.066(4) Uani 1.00 d . . . C(53) C -0.1324(6) 0.170(1) 0.1150(7) 0.079(5) Uani 1.00 d . . . C(54) C -0.1047(5) 0.168(1) 0.1763(5) 0.066(4) Uani 1.00 d . . . C(55) C -0.2537 -0.0453 0.2053 0.2533 Uiso 0.50 d P . . C(56) C -0.2568 -0.1686 0.2271 0.2533 Uiso 0.50 d P . . C(57) C -0.2375 -0.1903 0.2888 0.2533 Uiso 0.50 d P . . C(58) C -0.2151 -0.0888 0.3285 0.2533 Uiso 0.50 d P . . C(59) C -0.2119 0.0346 0.3067 0.2533 Uiso 0.50 d P . . C(60) C -0.2312 0.0563 0.2450 0.2533 Uiso 0.50 d P . . C(61) C -0.2750 -0.0213 0.1373 0.2533 Uiso 0.50 d P . . H(1) H 0.2322 0.5444 0.5554 0.0651 Uiso 1.00 calc . . . H(2) H 0.2264 0.7614 0.5238 0.0853 Uiso 1.00 calc . . . H(3) H 0.2116 0.8115 0.4258 0.0779 Uiso 1.00 calc . . . H(4) H 0.1800 0.3085 0.4952 0.0440 Uiso 1.00 calc . . . H(5) H 0.2504 0.3160 0.5258 0.0440 Uiso 1.00 calc . . . H(6) H 0.2342 0.7120 0.3316 0.0833 Uiso 1.00 calc . . . H(7) H 0.1954 0.5895 0.3080 0.0833 Uiso 1.00 calc . . . H(8) H 0.1636 0.7169 0.3147 0.0833 Uiso 1.00 calc . . . H(9) H 0.0313 0.4325 0.4889 0.0719 Uiso 1.00 calc . . . H(10) H 0.0266 0.2914 0.5625 0.0958 Uiso 1.00 calc . . . H(11) H 0.0524 0.0773 0.5578 0.0799 Uiso 1.00 calc . . . H(12) H 0.0973 0.4609 0.4093 0.0476 Uiso 1.00 calc . . . H(13) H 0.0279 0.4373 0.3776 0.0476 Uiso 1.00 calc . . . H(14) H 0.0648 -0.0988 0.4797 0.0805 Uiso 1.00 calc . . . H(15) H 0.1152 -0.0593 0.4537 0.0805 Uiso 1.00 calc . . . H(16) H 0.1302 -0.0671 0.5225 0.0805 Uiso 1.00 calc . . . H(17) H 0.4028 0.0874 0.5590 0.0633 Uiso 1.00 calc . . . H(18) H 0.4401 0.1237 0.6624 0.0859 Uiso 1.00 calc . . . H(19) H 0.4335 0.3243 0.7004 0.0922 Uiso 1.00 calc . . . H(20) H 0.3809 0.4880 0.6382 0.0756 Uiso 1.00 calc . . . H(21) H 0.3431 0.4573 0.5351 0.0536 Uiso 1.00 calc . . . H(22) H 0.4448 0.2150 0.4306 0.0679 Uiso 1.00 calc . . . H(23) H 0.4985 0.0498 0.4047 0.0897 Uiso 1.00 calc . . . H(24) H 0.4639 -0.1622 0.4020 0.0796 Uiso 1.00 calc . . . H(25) H 0.3752 -0.2050 0.4242 0.0746 Uiso 1.00 calc . . . H(26) H 0.3230 -0.0382 0.4487 0.0565 Uiso 1.00 calc . . . H(27) H 0.3020 0.3285 0.3365 0.0563 Uiso 1.00 calc . . . H(28) H 0.3416 0.4737 0.2850 0.0720 Uiso 1.00 calc . . . H(29) H 0.4184 0.6158 0.3374 0.0810 Uiso 1.00 calc . . . H(30) H 0.4598 0.6020 0.4407 0.0765 Uiso 1.00 calc . . . H(31) H 0.4225 0.4536 0.4930 0.0603 Uiso 1.00 calc . . . H(32) H 0.0566 0.0053 0.2817 0.0606 Uiso 1.00 calc . . . H(33) H 0.0489 -0.2167 0.2955 0.0691 Uiso 1.00 calc . . . H(34) H -0.0312 -0.2986 0.3191 0.0821 Uiso 1.00 calc . . . H(35) H -0.1068 -0.1659 0.3279 0.0767 Uiso 1.00 calc . . . H(36) H -0.1021 0.0555 0.3126 0.0685 Uiso 1.00 calc . . . H(37) H -0.0527 0.2140 0.3878 0.0744 Uiso 1.00 calc . . . H(38) H -0.1177 0.3429 0.4239 0.0991 Uiso 1.00 calc . . . H(39) H -0.1694 0.5153 0.3672 0.1138 Uiso 1.00 calc . . . H(40) H -0.1645 0.5547 0.2731 0.1118 Uiso 1.00 calc . . . H(41) H -0.0950 0.4391 0.2395 0.0806 Uiso 1.00 calc . . . H(42) H 0.0128 0.3417 0.1813 0.0576 Uiso 1.00 calc . . . H(43) H -0.0370 0.3419 0.0787 0.0707 Uiso 1.00 calc . . . H(44) H -0.1287 0.2405 0.0367 0.0786 Uiso 1.00 calc . . . H(45) H -0.1695 0.1245 0.0974 0.0953 Uiso 1.00 calc . . . H(46) H -0.1230 0.1229 0.2008 0.0789 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0269(2) 0.0244(2) 0.0322(2) 0.0010(2) 0.0070(2) -0.0019(2) Ir(2) 0.0297(2) 0.0281(2) 0.0313(2) 0.0026(2) 0.0073(2) -0.0002(2) Cl(1) 0.044(1) 0.036(1) 0.048(2) 0.000(1) 0.011(1) 0.008(1) Cl(2) 0.057(2) 0.036(1) 0.051(2) 0.010(1) 0.016(1) 0.008(1) S(1) 0.032(1) 0.026(1) 0.040(1) 0.0002(10) 0.010(1) 0.000(1) S(2) 0.030(1) 0.029(1) 0.036(1) 0.0011(10) 0.008(1) 0.001(1) P(1) 0.029(1) 0.027(1) 0.038(1) 0.001(1) 0.009(1) -0.002(1) P(2) 0.029(1) 0.035(1) 0.039(2) 0.002(1) 0.006(1) 0.000(1) O(1) 0.076(6) 0.083(7) 0.059(6) 0.016(5) 0.010(5) -0.025(5) O(2) 0.070(6) 0.075(6) 0.049(5) 0.012(5) 0.026(4) -0.005(5) C(1) 0.031(5) 0.033(5) 0.049(7) 0.002(4) 0.007(5) -0.008(5) C(2) 0.030(5) 0.034(5) 0.044(6) -0.002(4) 0.008(5) -0.012(5) C(3) 0.058(7) 0.045(7) 0.057(8) 0.004(6) 0.016(6) -0.012(6) C(4) 0.076(9) 0.041(7) 0.081(10) 0.000(7) 0.007(8) -0.031(8) C(5) 0.066(8) 0.029(6) 0.09(1) -0.008(6) 0.007(8) -0.006(6) C(6) 0.049(7) 0.032(6) 0.052(7) -0.007(5) 0.004(6) -0.002(5) C(7) 0.038(5) 0.033(6) 0.041(6) -0.004(4) 0.016(5) -0.008(5) C(8) 0.078(9) 0.037(7) 0.08(1) -0.003(6) 0.014(8) 0.012(7) C(9) 0.036(5) 0.051(7) 0.031(5) -0.004(5) 0.007(4) 0.000(5) C(10) 0.037(5) 0.050(6) 0.032(5) -0.001(5) 0.013(4) -0.009(5) C(11) 0.064(8) 0.070(9) 0.049(7) 0.017(7) 0.023(6) -0.003(7) C(12) 0.10(1) 0.10(1) 0.059(9) 0.010(10) 0.052(9) 0.002(9) C(13) 0.069(9) 0.09(1) 0.053(8) 0.000(8) 0.032(7) 0.019(8) C(14) 0.047(6) 0.052(7) 0.055(7) -0.005(6) 0.019(6) 0.012(6) C(15) 0.037(5) 0.038(6) 0.046(6) 0.002(5) 0.016(5) 0.002(5) C(16) 0.061(8) 0.064(8) 0.09(1) 0.004(7) 0.040(7) 0.034(8) C(17) 0.037(6) 0.036(6) 0.040(6) 0.002(5) 0.009(5) -0.005(5) C(18) 0.039(6) 0.044(6) 0.032(6) -0.001(5) 0.008(5) 0.008(5) C(19) 0.033(5) 0.039(6) 0.037(6) -0.009(4) 0.005(5) 0.001(5) C(20) 0.035(6) 0.051(7) 0.060(8) -0.003(5) 0.000(5) 0.004(6) C(21) 0.068(8) 0.068(9) 0.053(8) -0.002(8) -0.012(6) 0.026(8) C(22) 0.10(1) 0.070(9) 0.044(7) -0.007(9) 0.000(7) -0.014(8) C(23) 0.081(9) 0.050(7) 0.049(8) -0.011(7) 0.010(7) -0.010(6) C(24) 0.049(6) 0.036(6) 0.041(6) -0.001(5) 0.006(5) 0.000(5) C(25) 0.027(5) 0.033(5) 0.049(6) 0.003(4) 0.013(5) 0.000(5) C(26) 0.049(7) 0.039(6) 0.087(10) 0.001(5) 0.030(7) -0.004(6) C(27) 0.068(9) 0.058(8) 0.12(1) 0.009(7) 0.065(9) 0.008(9) C(28) 0.064(8) 0.040(7) 0.11(1) 0.017(6) 0.050(8) -0.006(8) C(29) 0.055(7) 0.039(7) 0.10(1) 0.009(6) 0.039(8) -0.006(7) C(30) 0.035(6) 0.039(6) 0.068(8) 0.001(5) 0.020(6) 0.005(6) C(31) 0.029(5) 0.028(5) 0.049(6) 0.003(4) 0.010(5) 0.003(5) C(32) 0.042(6) 0.045(7) 0.060(8) 0.011(5) 0.025(6) 0.004(6) C(33) 0.084(9) 0.054(8) 0.056(8) 0.004(7) 0.042(7) 0.011(6) C(34) 0.087(10) 0.040(7) 0.10(1) -0.010(7) 0.065(9) 0.001(7) C(35) 0.078(9) 0.042(7) 0.08(1) -0.013(6) 0.044(8) -0.003(7) C(36) 0.053(7) 0.038(6) 0.059(8) -0.009(5) 0.018(6) -0.006(6) C(37) 0.034(5) 0.037(6) 0.037(6) -0.006(4) 0.003(4) 0.005(5) C(38) 0.048(7) 0.043(6) 0.052(7) -0.008(5) 0.007(6) -0.017(6) C(39) 0.059(8) 0.033(6) 0.063(8) 0.006(5) -0.001(6) -0.007(6) C(40) 0.09(1) 0.052(8) 0.053(8) -0.030(8) 0.009(7) -0.004(7) C(41) 0.067(9) 0.050(8) 0.069(9) -0.017(7) 0.017(7) 0.006(7) C(42) 0.051(7) 0.061(8) 0.060(8) -0.009(6) 0.019(6) 0.000(7) C(43) 0.033(5) 0.051(7) 0.062(8) 0.004(5) 0.018(5) 0.005(7) C(44) 0.041(6) 0.076(9) 0.068(9) -0.004(6) 0.017(6) -0.004(8) C(45) 0.068(9) 0.11(1) 0.08(1) 0.015(9) 0.046(8) -0.015(10) C(46) 0.08(1) 0.10(1) 0.12(2) 0.035(9) 0.05(1) 0.00(1) C(47) 0.09(1) 0.08(1) 0.12(1) 0.041(9) 0.05(1) 0.02(1) C(48) 0.062(8) 0.063(8) 0.09(1) 0.018(7) 0.039(8) 0.021(8) C(49) 0.037(6) 0.042(6) 0.034(6) 0.006(5) 0.005(5) -0.001(5) C(50) 0.033(5) 0.067(8) 0.042(6) 0.013(6) 0.009(5) 0.003(6) C(51) 0.061(7) 0.070(8) 0.045(7) 0.022(7) 0.016(6) 0.003(7) C(52) 0.067(9) 0.073(9) 0.038(7) 0.015(7) -0.008(6) -0.004(7) C(53) 0.060(8) 0.065(9) 0.08(1) -0.017(7) -0.026(7) -0.011(8) C(54) 0.048(7) 0.067(9) 0.057(8) -0.015(6) -0.014(6) 0.004(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) Cl(1) 2.393(3) . . yes Ir(1) S(1) 2.342(2) . . yes Ir(1) S(2) 2.449(2) . . yes Ir(1) P(1) 2.335(3) . . yes Ir(1) C(7) 2.106(9) . . yes Ir(1) C(17) 1.93(1) . . yes Ir(2) Cl(2) 2.399(3) . . yes Ir(2) S(1) 2.471(2) . . yes Ir(2) S(2) 2.331(2) . . yes Ir(2) P(2) 2.329(3) . . yes Ir(2) C(15) 2.09(1) . . yes Ir(2) C(18) 1.93(1) . . yes S(1) C(1) 1.80(1) . . yes S(2) C(9) 1.78(1) . . yes P(1) C(19) 1.82(1) . . yes P(1) C(25) 1.835(10) . . yes P(1) C(31) 1.82(1) . . yes P(2) C(37) 1.823(10) . . yes P(2) C(43) 1.83(1) . . yes P(2) C(49) 1.83(1) . . yes O(1) C(17) 1.13(1) . . yes O(2) C(18) 1.13(1) . . yes C(1) C(2) 1.38(1) . . yes C(1) C(6) 1.40(1) . . yes C(2) C(3) 1.39(1) . . yes C(2) C(7) 1.51(1) . . yes C(3) C(4) 1.41(2) . . yes C(3) H(1) 0.950 . . no C(4) C(5) 1.37(2) . . yes C(4) H(2) 0.950 . . no C(5) C(6) 1.40(2) . . yes C(5) H(3) 0.950 . . no C(6) C(8) 1.47(2) . . yes C(7) H(4) 0.950 . . no C(7) H(5) 0.950 . . no C(8) H(6) 0.950 . . no C(8) H(7) 0.950 . . no C(8) H(8) 0.950 . . no C(9) C(10) 1.39(1) . . yes C(9) C(14) 1.40(1) . . yes C(10) C(11) 1.40(1) . . yes C(10) C(15) 1.50(1) . . yes C(11) C(12) 1.37(2) . . yes C(11) H(9) 0.950 . . no C(12) C(13) 1.38(2) . . yes C(12) H(10) 0.950 . . no C(13) C(14) 1.40(2) . . yes C(13) H(11) 0.950 . . no C(14) C(16) 1.49(2) . . yes C(15) H(12) 0.950 . . no C(15) H(13) 0.950 . . no C(16) H(14) 0.950 . . no C(16) H(15) 0.950 . . no C(16) H(16) 0.950 . . no C(19) C(20) 1.37(1) . . yes C(19) C(24) 1.42(1) . . yes C(20) C(21) 1.39(2) . . yes C(20) H(17) 0.950 . . no C(21) C(22) 1.36(2) . . yes C(21) H(18) 0.950 . . no C(22) C(23) 1.37(2) . . yes C(22) H(19) 0.950 . . no C(23) C(24) 1.37(1) . . yes C(23) H(20) 0.950 . . no C(24) H(21) 0.950 . . no C(25) C(26) 1.37(1) . . yes C(25) C(30) 1.37(1) . . yes C(26) C(27) 1.38(2) . . yes C(26) H(22) 0.950 . . no C(27) C(28) 1.38(2) . . yes C(27) H(23) 0.950 . . no C(28) C(29) 1.38(2) . . yes C(28) H(24) 0.950 . . no C(29) C(30) 1.37(1) . . yes C(29) H(25) 0.950 . . no C(30) H(26) 0.950 . . no C(31) C(32) 1.39(1) . . yes C(31) C(36) 1.39(1) . . yes C(32) C(33) 1.38(1) . . yes C(32) H(27) 0.950 . . no C(33) C(34) 1.37(2) . . yes C(33) H(28) 0.950 . . no C(34) C(35) 1.37(2) . . yes C(34) H(29) 0.950 . . no C(35) C(36) 1.38(2) . . yes C(35) H(30) 0.950 . . no C(36) H(31) 0.950 . . no C(37) C(38) 1.39(1) . . yes C(37) C(42) 1.38(1) . . yes C(38) C(39) 1.40(1) . . yes C(38) H(32) 0.950 . . no C(39) C(40) 1.34(2) . . yes C(39) H(33) 0.950 . . no C(40) C(41) 1.35(2) . . yes C(40) H(34) 0.950 . . no C(41) C(42) 1.40(2) . . yes C(41) H(35) 0.950 . . no C(42) H(36) 0.950 . . no C(43) C(44) 1.38(2) . . yes C(43) C(48) 1.40(1) . . yes C(44) C(45) 1.43(2) . . yes C(44) H(37) 0.950 . . no C(45) C(46) 1.37(2) . . yes C(45) H(38) 0.950 . . no C(46) C(47) 1.37(2) . . yes C(46) H(39) 0.950 . . no C(47) C(48) 1.40(2) . . yes C(47) H(40) 0.950 . . no C(48) H(41) 0.950 . . no C(49) C(50) 1.36(1) . . yes C(49) C(54) 1.42(1) . . yes C(50) C(51) 1.38(1) . . yes C(50) H(42) 0.950 . . no C(51) C(52) 1.33(2) . . yes C(51) H(43) 0.950 . . no C(52) C(53) 1.37(2) . . yes C(52) H(44) 0.950 . . no C(53) C(54) 1.38(2) . . yes C(53) H(45) 0.950 . . no C(54) H(46) 0.950 . . no C(55) C(56) 1.395 . . yes C(55) C(57) 1.536 . 4_455 yes C(55) C(58) 0.990 . 4_455 yes C(55) C(59) 1.1202(1) . 4_455 yes C(55) C(60) 1.395 . . yes C(55) C(60) 1.705 . 4_455 yes C(55) C(61) 1.540 . . yes C(56) C(56) 1.022 . 4_455 yes C(56) C(57) 1.395 . . yes C(56) C(57) 0.421 . 4_455 yes C(56) C(58) 1.509 . 4_455 yes C(57) C(57) 1.731 . 4_455 yes C(57) C(58) 1.395 . . yes C(58) C(59) 1.395 . . yes C(58) C(61) 1.154 . 4_455 yes C(59) C(60) 1.395 . . yes C(59) C(60) 1.4844(1) . 4_455 yes C(59) C(61) 1.573 . 4_455 yes C(60) C(60) 0.9767(1) . 4_455 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ir(1) S(1) 166.94(9) . . . yes Cl(1) Ir(1) S(2) 90.51(8) . . . yes Cl(1) Ir(1) P(1) 87.51(9) . . . yes Cl(1) Ir(1) C(7) 85.5(3) . . . yes Cl(1) Ir(1) C(17) 97.8(3) . . . yes S(1) Ir(1) S(2) 83.32(8) . . . yes S(1) Ir(1) P(1) 99.40(9) . . . yes S(1) Ir(1) C(7) 83.2(3) . . . yes S(1) Ir(1) C(17) 93.1(3) . . . yes S(2) Ir(1) P(1) 175.55(8) . . . yes S(2) Ir(1) C(7) 92.2(3) . . . yes S(2) Ir(1) C(17) 84.2(3) . . . yes P(1) Ir(1) C(7) 91.7(3) . . . yes P(1) Ir(1) C(17) 92.1(3) . . . yes C(7) Ir(1) C(17) 175.1(4) . . . yes Cl(2) Ir(2) S(1) 93.00(9) . . . yes Cl(2) Ir(2) S(2) 167.33(9) . . . yes Cl(2) Ir(2) P(2) 90.42(9) . . . yes Cl(2) Ir(2) C(15) 84.3(3) . . . yes Cl(2) Ir(2) C(18) 97.4(3) . . . yes S(1) Ir(2) S(2) 83.07(8) . . . yes S(1) Ir(2) P(2) 175.01(8) . . . yes S(1) Ir(2) C(15) 92.1(3) . . . yes S(1) Ir(2) C(18) 84.4(3) . . . yes S(2) Ir(2) P(2) 94.34(9) . . . yes S(2) Ir(2) C(15) 83.9(3) . . . yes S(2) Ir(2) C(18) 94.2(3) . . . yes P(2) Ir(2) C(15) 91.8(3) . . . yes P(2) Ir(2) C(18) 91.5(3) . . . yes C(15) Ir(2) C(18) 176.3(4) . . . yes Ir(1) S(1) Ir(2) 96.30(9) . . . yes Ir(1) S(1) C(1) 100.3(4) . . . yes Ir(2) S(1) C(1) 111.4(3) . . . yes Ir(1) S(2) Ir(2) 97.18(9) . . . yes Ir(1) S(2) C(9) 110.0(3) . . . yes Ir(2) S(2) C(9) 100.6(4) . . . yes Ir(1) P(1) C(19) 114.3(3) . . . yes Ir(1) P(1) C(25) 112.4(3) . . . yes Ir(1) P(1) C(31) 117.1(3) . . . yes C(19) P(1) C(25) 104.3(5) . . . yes C(19) P(1) C(31) 106.2(5) . . . yes C(25) P(1) C(31) 101.0(4) . . . yes Ir(2) P(2) C(37) 114.7(3) . . . yes Ir(2) P(2) C(43) 114.1(4) . . . yes Ir(2) P(2) C(49) 114.9(4) . . . yes C(37) P(2) C(43) 107.0(5) . . . yes C(37) P(2) C(49) 101.2(5) . . . yes C(43) P(2) C(49) 103.5(5) . . . yes S(1) C(1) C(2) 116.3(8) . . . yes S(1) C(1) C(6) 118.6(9) . . . yes C(2) C(1) C(6) 125.0(10) . . . yes C(1) C(2) C(3) 118.2(10) . . . yes C(1) C(2) C(7) 120.5(9) . . . yes C(3) C(2) C(7) 121.3(10) . . . yes C(2) C(3) C(4) 118(1) . . . yes C(2) C(3) H(1) 120.6 . . . no C(4) C(3) H(1) 120.6 . . . no C(3) C(4) C(5) 120(1) . . . yes C(3) C(4) H(2) 119.7 . . . no C(5) C(4) H(2) 119.7 . . . no C(4) C(5) C(6) 122(1) . . . yes C(4) C(5) H(3) 118.7 . . . no C(6) C(5) H(3) 118.7 . . . no C(1) C(6) C(5) 114(1) . . . yes C(1) C(6) C(8) 124(1) . . . yes C(5) C(6) C(8) 120(1) . . . yes Ir(1) C(7) C(2) 114.4(7) . . . yes Ir(1) C(7) H(4) 108.2 . . . no Ir(1) C(7) H(5) 108.2 . . . no C(2) C(7) H(4) 108.2 . . . no C(2) C(7) H(5) 108.2 . . . no H(4) C(7) H(5) 109.5 . . . no C(6) C(8) H(6) 109.5 . . . no C(6) C(8) H(7) 109.5 . . . no C(6) C(8) H(8) 109.5 . . . no H(6) C(8) H(7) 109.5 . . . no H(6) C(8) H(8) 109.5 . . . no H(7) C(8) H(8) 109.5 . . . no S(2) C(9) C(10) 115.7(8) . . . yes S(2) C(9) C(14) 120.1(9) . . . yes C(10) C(9) C(14) 124(1) . . . yes C(9) C(10) C(11) 116(1) . . . yes C(9) C(10) C(15) 121.5(9) . . . yes C(11) C(10) C(15) 122(1) . . . yes C(10) C(11) C(12) 122(1) . . . yes C(10) C(11) H(9) 118.8 . . . no C(12) C(11) H(9) 118.8 . . . no C(11) C(12) C(13) 118(1) . . . yes C(11) C(12) H(10) 120.5 . . . no C(13) C(12) H(10) 120.5 . . . no C(12) C(13) C(14) 122(1) . . . yes C(12) C(13) H(11) 118.9 . . . no C(14) C(13) H(11) 118.8 . . . no C(9) C(14) C(13) 115(1) . . . yes C(9) C(14) C(16) 123(1) . . . yes C(13) C(14) C(16) 120(1) . . . yes Ir(2) C(15) C(10) 114.3(7) . . . yes Ir(2) C(15) H(12) 108.3 . . . no Ir(2) C(15) H(13) 108.3 . . . no C(10) C(15) H(12) 108.3 . . . no C(10) C(15) H(13) 108.3 . . . no H(12) C(15) H(13) 109.5 . . . no C(14) C(16) H(14) 109.5 . . . no C(14) C(16) H(15) 109.5 . . . no C(14) C(16) H(16) 109.5 . . . no H(14) C(16) H(15) 109.5 . . . no H(14) C(16) H(16) 109.5 . . . no H(15) C(16) H(16) 109.5 . . . no Ir(1) C(17) O(1) 175.1(9) . . . yes Ir(2) C(18) O(2) 175.9(9) . . . yes P(1) C(19) C(20) 121.5(8) . . . yes P(1) C(19) C(24) 119.0(8) . . . yes C(20) C(19) C(24) 119.4(10) . . . yes C(19) C(20) C(21) 119(1) . . . yes C(19) C(20) H(17) 120.2 . . . no C(21) C(20) H(17) 120.2 . . . no C(20) C(21) C(22) 120(1) . . . yes C(20) C(21) H(18) 119.7 . . . no C(22) C(21) H(18) 119.7 . . . no C(21) C(22) C(23) 120(1) . . . yes C(21) C(22) H(19) 119.6 . . . no C(23) C(22) H(19) 119.6 . . . no C(22) C(23) C(24) 120(1) . . . yes C(22) C(23) H(20) 120.0 . . . no C(24) C(23) H(20) 120.0 . . . no C(19) C(24) C(23) 119(1) . . . yes C(19) C(24) H(21) 120.2 . . . no C(23) C(24) H(21) 120.2 . . . no P(1) C(25) C(26) 120.0(8) . . . yes P(1) C(25) C(30) 122.8(8) . . . yes C(26) C(25) C(30) 117.2(9) . . . yes C(25) C(26) C(27) 121(1) . . . yes C(25) C(26) H(22) 119.1 . . . no C(27) C(26) H(22) 119.1 . . . no C(26) C(27) C(28) 119(1) . . . yes C(26) C(27) H(23) 120.4 . . . no C(28) C(27) H(23) 120.4 . . . no C(27) C(28) C(29) 119(1) . . . yes C(27) C(28) H(24) 120.1 . . . no C(29) C(28) H(24) 120.1 . . . no C(28) C(29) C(30) 119(1) . . . yes C(28) C(29) H(25) 120.4 . . . no C(30) C(29) H(25) 120.4 . . . no C(25) C(30) C(29) 122.8(10) . . . yes C(25) C(30) H(26) 118.6 . . . no C(29) C(30) H(26) 118.6 . . . no P(1) C(31) C(32) 118.7(8) . . . yes P(1) C(31) C(36) 123.1(8) . . . yes C(32) C(31) C(36) 117(1) . . . yes C(31) C(32) C(33) 121(1) . . . yes C(31) C(32) H(27) 119.4 . . . no C(33) C(32) H(27) 119.4 . . . no C(32) C(33) C(34) 120(1) . . . yes C(32) C(33) H(28) 120.0 . . . no C(34) C(33) H(28) 120.0 . . . no C(33) C(34) C(35) 119(1) . . . yes C(33) C(34) H(29) 120.2 . . . no C(35) C(34) H(29) 120.2 . . . no C(34) C(35) C(36) 120(1) . . . yes C(34) C(35) H(30) 119.6 . . . no C(36) C(35) H(30) 119.6 . . . no C(31) C(36) C(35) 120(1) . . . yes C(31) C(36) H(31) 119.8 . . . no C(35) C(36) H(31) 119.8 . . . no P(2) C(37) C(38) 118.2(8) . . . yes P(2) C(37) C(42) 124.6(9) . . . yes C(38) C(37) C(42) 117.0(10) . . . yes C(37) C(38) C(39) 120(1) . . . yes C(37) C(38) H(32) 119.8 . . . no C(39) C(38) H(32) 119.8 . . . no C(38) C(39) C(40) 120(1) . . . yes C(38) C(39) H(33) 119.7 . . . no C(40) C(39) H(33) 119.7 . . . no C(39) C(40) C(41) 120(1) . . . yes C(39) C(40) H(34) 119.6 . . . no C(41) C(40) H(34) 119.6 . . . no C(40) C(41) C(42) 119(1) . . . yes C(40) C(41) H(35) 120.1 . . . no C(42) C(41) H(35) 120.1 . . . no C(37) C(42) C(41) 121(1) . . . yes C(37) C(42) H(36) 119.3 . . . no C(41) C(42) H(36) 119.3 . . . no P(2) C(43) C(44) 121.1(9) . . . yes P(2) C(43) C(48) 118.3(9) . . . yes C(44) C(43) C(48) 120(1) . . . yes C(43) C(44) C(45) 119(1) . . . yes C(43) C(44) H(37) 120.2 . . . no C(45) C(44) H(37) 120.2 . . . no C(44) C(45) C(46) 119(1) . . . yes C(44) C(45) H(38) 120.3 . . . no C(46) C(45) H(38) 120.3 . . . no C(45) C(46) C(47) 121(1) . . . yes C(45) C(46) H(39) 119.4 . . . no C(47) C(46) H(39) 119.4 . . . no C(46) C(47) C(48) 120(1) . . . yes C(46) C(47) H(40) 119.9 . . . no C(48) C(47) H(40) 119.9 . . . no C(43) C(48) C(47) 119(1) . . . yes C(43) C(48) H(41) 120.3 . . . no C(47) C(48) H(41) 120.3 . . . no P(2) C(49) C(50) 125.2(8) . . . yes P(2) C(49) C(54) 116.5(9) . . . yes C(50) C(49) C(54) 118.3(10) . . . yes C(49) C(50) C(51) 120(1) . . . yes C(49) C(50) H(42) 119.6 . . . no C(51) C(50) H(42) 119.6 . . . no C(50) C(51) C(52) 121(1) . . . yes C(50) C(51) H(43) 119.1 . . . no C(52) C(51) H(43) 119.1 . . . no C(51) C(52) C(53) 118(1) . . . yes C(51) C(52) H(44) 120.7 . . . no C(53) C(52) H(44) 120.7 . . . no C(52) C(53) C(54) 122(1) . . . yes C(52) C(53) H(45) 119.0 . . . no C(54) C(53) H(45) 119.0 . . . no C(49) C(54) C(53) 118(1) . . . yes C(49) C(54) H(46) 120.7 . . . no C(53) C(54) H(46) 120.7 . . . no C(56) C(55) C(57) 15.5673(1) . . 4_455 yes C(56) C(55) C(58) 76.3829(6) . . 4_455 yes C(56) C(55) C(59) 130.798(5) . . 4_455 yes C(56) C(55) C(60) 119.9991(4) . . . yes C(56) C(55) C(60) 105.3210(7) . . 4_455 yes C(56) C(55) C(61) 119.9982(5) . . . yes C(57) C(55) C(58) 62.7345(2) 4_455 . 4_455 yes C(57) C(55) C(59) 130.270(6) 4_455 . 4_455 yes C(57) C(55) C(60) 135.4804(3) 4_455 . . yes C(57) C(55) C(60) 118.725(1) 4_455 . 4_455 yes C(57) C(55) C(61) 104.4931(4) 4_455 . . yes C(58) C(55) C(59) 82.507(6) 4_455 . 4_455 yes C(58) C(55) C(60) 153.865(1) 4_455 . . yes C(58) C(55) C(60) 125.268(7) 4_455 . 4_455 yes C(58) C(55) C(61) 48.521(1) 4_455 . . yes C(59) C(55) C(60) 71.390(4) 4_455 . . yes C(59) C(55) C(60) 54.536(1) 4_455 . 4_455 yes C(59) C(55) C(61) 70.4722(3) 4_455 . . yes C(60) C(55) C(60) 34.946(5) . . 4_455 yes C(60) C(55) C(61) 120.0027(1) . . . yes C(60) C(55) C(61) 123.743(2) 4_455 . . yes C(55) C(56) C(56) 110.9757(5) . . 4_455 yes C(55) C(56) C(57) 120.0007(5) . . . yes C(55) C(56) C(57) 101.5912(5) . . 4_455 yes C(55) C(56) C(58) 39.633(2) . . 4_455 yes C(56) C(56) C(57) 9.4 4_455 . . yes C(56) C(56) C(57) 147.3 4_455 . 4_455 yes C(56) C(56) C(58) 144.6950(2) 4_455 . 4_455 yes C(57) C(56) C(57) 138.1 . . 4_455 yes C(57) C(56) C(58) 153.7706(3) . . 4_455 yes C(57) C(56) C(58) 66.4574(2) 4_455 . 4_455 yes C(55) C(57) C(56) 86.0769(4) 4_455 . . yes C(55) C(57) C(56) 62.8415(4) 4_455 . 4_455 yes C(55) C(57) C(57) 95.2075(4) 4_455 . 4_455 yes C(55) C(57) C(58) 39.120(2) 4_455 . . yes C(56) C(57) C(56) 23.3 . . 4_455 yes C(56) C(57) C(57) 9.3 . . 4_455 yes C(56) C(57) C(58) 119.9991(1) . . . yes C(56) C(57) C(57) 32.6 4_455 . 4_455 yes C(56) C(57) C(58) 97.4900(3) 4_455 . . yes C(57) C(57) C(58) 129.2438(1) 4_455 . . yes C(55) C(58) C(56) 63.984(1) 4_455 . 4_455 yes C(55) C(58) C(57) 78.146(2) 4_455 . . yes C(55) C(58) C(59) 52.765(4) 4_455 . . yes C(55) C(58) C(61) 91.484(4) 4_455 . 4_455 yes C(56) C(58) C(57) 16.0527(1) 4_455 . . yes C(56) C(58) C(59) 104.0367(6) 4_455 . . yes C(56) C(58) C(61) 145.147(5) 4_455 . 4_455 yes C(57) C(58) C(59) 120.0009(4) . . . yes C(57) C(58) C(61) 144.960(4) . . 4_455 yes C(59) C(58) C(61) 75.5266(7) . . 4_455 yes C(55) C(59) C(58) 44.729(2) 4_455 . . yes C(55) C(59) C(60) 84.618(1) 4_455 . . yes C(55) C(59) C(60) 62.952(5) 4_455 . 4_455 yes C(55) C(59) C(61) 67.360(2) 4_455 . 4_455 yes C(58) C(59) C(60) 120.0000(5) . . . yes C(58) C(59) C(60) 107.671(3) . . 4_455 yes C(58) C(59) C(61) 45.2854(1) . . 4_455 yes C(60) C(59) C(60) 39.505(3) . . 4_455 yes C(60) C(59) C(61) 149.425(4) . . 4_455 yes C(60) C(59) C(61) 112.538(7) 4_455 . 4_455 yes C(55) C(60) C(55) 83.149(2) . . 4_455 yes C(55) C(60) C(59) 120.0001(1) . . . yes C(55) C(60) C(59) 45.6578(7) . . 4_455 yes C(55) C(60) C(60) 90.161(4) . . 4_455 yes C(55) C(60) C(59) 40.846(3) 4_455 . . yes C(55) C(60) C(59) 98.255(5) 4_455 . 4_455 yes C(55) C(60) C(60) 54.8930(4) 4_455 . 4_455 yes C(59) C(60) C(59) 136.232(3) . . 4_455 yes C(59) C(60) C(60) 75.190(4) . . 4_455 yes C(59) C(60) C(60) 65.305(8) 4_455 . 4_455 yes C(55) C(61) C(58) 39.995(3) . . 4_455 yes C(55) C(61) C(59) 42.168(3) . . 4_455 yes C(58) C(61) C(59) 59.1881(9) 4_455 . 4_455 yes #------------------------------------------------------------------------------ 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 Ir(1) S(1) Ir(2) Cl(2) 170.61(9) . . . . yes Ir(1) S(1) Ir(2) S(2) 2.70(9) . . . . yes Ir(1) S(1) Ir(2) P(2) -56(1) . . . . yes Ir(1) S(1) Ir(2) C(15) 86.3(3) . . . . yes Ir(1) S(1) Ir(2) C(18) -92.3(3) . . . . yes Ir(1) S(1) C(1) C(2) -14.6(8) . . . . yes Ir(1) S(1) C(1) C(6) 163.7(8) . . . . yes Ir(1) S(2) Ir(2) Cl(2) -75.1(4) . . . . yes Ir(1) S(2) Ir(2) S(1) -2.59(9) . . . . yes Ir(1) S(2) Ir(2) P(2) 173.12(9) . . . . yes Ir(1) S(2) Ir(2) C(15) -95.5(3) . . . . yes Ir(1) S(2) Ir(2) C(18) 81.3(3) . . . . yes Ir(1) S(2) C(9) C(10) 85.4(7) . . . . yes Ir(1) S(2) C(9) C(14) -96.4(8) . . . . yes Ir(1) P(1) C(19) C(20) 96.4(9) . . . . yes Ir(1) P(1) C(19) C(24) -79.4(8) . . . . yes Ir(1) P(1) C(25) C(26) 149.5(8) . . . . yes Ir(1) P(1) C(25) C(30) -30(1) . . . . yes Ir(1) P(1) C(31) C(32) -45.8(9) . . . . yes Ir(1) P(1) C(31) C(36) 140.6(8) . . . . yes Ir(1) C(7) C(2) C(1) 17(1) . . . . yes Ir(1) C(7) C(2) C(3) -163.4(8) . . . . yes Ir(2) S(1) Ir(1) Cl(1) -64.9(4) . . . . yes Ir(2) S(1) Ir(1) S(2) -2.57(9) . . . . yes Ir(2) S(1) Ir(1) P(1) 173.88(9) . . . . yes Ir(2) S(1) Ir(1) C(7) -95.6(3) . . . . yes Ir(2) S(1) Ir(1) C(17) 81.2(3) . . . . yes Ir(2) S(1) C(1) C(2) 86.4(8) . . . . yes Ir(2) S(1) C(1) C(6) -95.3(8) . . . . yes Ir(2) S(2) Ir(1) Cl(1) 171.19(10) . . . . yes Ir(2) S(2) Ir(1) S(1) 2.73(9) . . . . yes Ir(2) S(2) Ir(1) P(1) -125(1) . . . . yes Ir(2) S(2) Ir(1) C(7) 85.7(3) . . . . yes Ir(2) S(2) Ir(1) C(17) -91.0(3) . . . . yes Ir(2) S(2) C(9) C(10) -16.4(8) . . . . yes Ir(2) S(2) C(9) C(14) 161.8(8) . . . . yes Ir(2) P(2) C(37) C(38) -41.0(9) . . . . yes Ir(2) P(2) C(37) C(42) 143.2(9) . . . . yes Ir(2) P(2) C(43) C(44) -81(1) . . . . yes Ir(2) P(2) C(43) C(48) 90.5(10) . . . . yes Ir(2) P(2) C(49) C(50) -10(1) . . . . yes Ir(2) P(2) C(49) C(54) 170.3(8) . . . . yes Ir(2) C(15) C(10) C(9) 11(1) . . . . yes Ir(2) C(15) C(10) C(11) -168.0(8) . . . . yes Cl(1) Ir(1) S(1) C(1) 48.3(5) . . . . yes Cl(1) Ir(1) S(2) C(9) 67.1(4) . . . . yes Cl(1) Ir(1) P(1) C(19) -49.5(4) . . . . yes Cl(1) Ir(1) P(1) C(25) 69.1(4) . . . . yes Cl(1) Ir(1) P(1) C(31) -174.7(4) . . . . yes Cl(1) Ir(1) C(7) C(2) 166.0(7) . . . . yes Cl(1) Ir(1) C(17) O(1) 137(11) . . . . yes Cl(2) Ir(2) S(1) C(1) 66.9(4) . . . . yes Cl(2) Ir(2) S(2) C(9) 36.9(6) . . . . yes Cl(2) Ir(2) P(2) C(37) 171.4(4) . . . . yes Cl(2) Ir(2) P(2) C(43) -64.6(4) . . . . yes Cl(2) Ir(2) P(2) C(49) 54.7(4) . . . . yes Cl(2) Ir(2) C(15) C(10) 167.8(7) . . . . yes Cl(2) Ir(2) C(18) O(2) 133(13) . . . . yes S(1) Ir(1) S(2) C(9) -101.4(4) . . . . yes S(1) Ir(1) P(1) C(19) 119.3(4) . . . . yes S(1) Ir(1) P(1) C(25) -122.0(4) . . . . yes S(1) Ir(1) P(1) C(31) -5.8(4) . . . . yes S(1) Ir(1) C(7) C(2) -20.6(6) . . . . yes S(1) Ir(1) C(17) O(1) -35(11) . . . . yes S(1) Ir(2) S(2) C(9) 109.4(3) . . . . yes S(1) Ir(2) P(2) C(37) 38(1) . . . . yes S(1) Ir(2) P(2) C(43) 162(1) . . . . yes S(1) Ir(2) P(2) C(49) -78(1) . . . . yes S(1) Ir(2) C(15) C(10) -99.4(7) . . . . yes S(1) Ir(2) C(18) O(2) 41(13) . . . . yes S(1) C(1) C(2) C(3) -178.9(8) . . . . yes S(1) C(1) C(2) C(7) 0(1) . . . . yes S(1) C(1) C(6) C(5) 178.1(8) . . . . yes S(1) C(1) C(6) C(8) -3(1) . . . . yes S(2) Ir(1) S(1) C(1) 110.6(3) . . . . yes S(2) Ir(1) P(1) C(19) -113(1) . . . . yes S(2) Ir(1) P(1) C(25) 5(1) . . . . yes S(2) Ir(1) P(1) C(31) 121(1) . . . . yes S(2) Ir(1) C(7) C(2) -103.6(7) . . . . yes S(2) Ir(1) C(17) O(1) 47(11) . . . . yes S(2) Ir(2) S(1) C(1) -101.0(4) . . . . yes S(2) Ir(2) P(2) C(37) -20.3(4) . . . . yes S(2) Ir(2) P(2) C(43) 103.7(4) . . . . yes S(2) Ir(2) P(2) C(49) -137.0(4) . . . . yes S(2) Ir(2) C(15) C(10) -16.6(6) . . . . yes S(2) Ir(2) C(18) O(2) -41(13) . . . . yes S(2) C(9) C(10) C(11) -175.5(8) . . . . yes S(2) C(9) C(10) C(15) 5(1) . . . . yes S(2) C(9) C(14) C(13) 177.4(9) . . . . yes S(2) C(9) C(14) C(16) -3(1) . . . . yes P(1) Ir(1) S(1) C(1) -73.0(3) . . . . yes P(1) Ir(1) S(2) C(9) 130(1) . . . . yes P(1) Ir(1) C(7) C(2) 78.7(7) . . . . yes P(1) Ir(1) C(17) O(1) -134(11) . . . . yes P(1) C(19) C(20) C(21) -175.6(9) . . . . yes P(1) C(19) C(24) C(23) 175.7(9) . . . . yes P(1) C(25) C(26) C(27) -177(1) . . . . yes P(1) C(25) C(30) C(29) 177.6(10) . . . . yes P(1) C(31) C(32) C(33) -171.7(8) . . . . yes P(1) C(31) C(36) C(35) 172.3(9) . . . . yes P(2) Ir(2) S(1) C(1) -159(1) . . . . yes P(2) Ir(2) S(2) C(9) -74.9(3) . . . . yes P(2) Ir(2) C(15) C(10) 77.6(7) . . . . yes P(2) Ir(2) C(18) O(2) -135(13) . . . . yes P(2) C(37) C(38) C(39) -177.9(9) . . . . yes P(2) C(37) C(42) C(41) 178.4(10) . . . . yes P(2) C(43) C(44) C(45) 173.5(10) . . . . yes P(2) C(43) C(48) C(47) -176(1) . . . . yes P(2) C(49) C(50) C(51) -179.4(9) . . . . yes P(2) C(49) C(54) C(53) -179(1) . . . . yes O(1) C(17) Ir(1) C(7) 5(15) . . . . yes O(2) C(18) Ir(2) C(15) 18(17) . . . . yes C(1) S(1) Ir(1) C(7) 17.6(4) . . . . yes C(1) S(1) Ir(1) C(17) -165.6(4) . . . . yes C(1) S(1) Ir(2) C(15) -17.5(5) . . . . yes C(1) S(1) Ir(2) C(18) 164.0(5) . . . . yes C(1) C(2) C(3) C(4) 0(1) . . . . yes C(1) C(6) C(5) C(4) 1(1) . . . . yes C(2) C(1) C(6) C(5) -3(1) . . . . yes C(2) C(1) C(6) C(8) 174(1) . . . . yes C(2) C(3) C(4) C(5) -1(1) . . . . yes C(2) C(7) Ir(1) C(17) -61(4) . . . . yes C(3) C(2) C(1) C(6) 2(1) . . . . yes C(3) C(4) C(5) C(6) 0(2) . . . . yes C(4) C(3) C(2) C(7) -178(1) . . . . yes C(4) C(5) C(6) C(8) -176(1) . . . . yes C(6) C(1) C(2) C(7) -178.2(9) . . . . yes C(7) Ir(1) S(2) C(9) -18.5(5) . . . . yes C(7) Ir(1) P(1) C(19) 35.9(5) . . . . yes C(7) Ir(1) P(1) C(25) 154.6(4) . . . . yes C(7) Ir(1) P(1) C(31) -89.2(5) . . . . yes C(9) S(2) Ir(1) C(17) 164.8(5) . . . . yes C(9) S(2) Ir(2) C(15) 16.5(4) . . . . yes C(9) S(2) Ir(2) C(18) -166.7(4) . . . . yes C(9) C(10) C(11) C(12) -2(1) . . . . yes C(9) C(14) C(13) C(12) 0(1) . . . . yes C(10) C(9) C(14) C(13) -4(1) . . . . yes C(10) C(9) C(14) C(16) 174(1) . . . . yes C(10) C(11) C(12) C(13) -2(2) . . . . yes C(10) C(15) Ir(2) C(18) -76(6) . . . . yes C(11) C(10) C(9) C(14) 6(1) . . . . yes C(11) C(12) C(13) C(14) 4(2) . . . . yes C(12) C(11) C(10) C(15) 176(1) . . . . yes C(12) C(13) C(14) C(16) -179(1) . . . . yes C(14) C(9) C(10) C(15) -172.7(9) . . . . yes C(15) Ir(2) P(2) C(37) -104.3(5) . . . . yes C(15) Ir(2) P(2) C(43) 19.7(5) . . . . yes C(15) Ir(2) P(2) C(49) 139.0(5) . . . . yes C(17) Ir(1) P(1) C(19) -147.3(5) . . . . yes C(17) Ir(1) P(1) C(25) -28.6(5) . . . . yes C(17) Ir(1) P(1) C(31) 87.6(5) . . . . yes C(18) Ir(2) P(2) C(37) 74.1(5) . . . . yes C(18) Ir(2) P(2) C(43) -162.0(5) . . . . yes C(18) Ir(2) P(2) C(49) -42.7(5) . . . . yes C(19) P(1) C(25) C(26) -86.2(10) . . . . yes C(19) P(1) C(25) C(30) 93.9(10) . . . . yes C(19) P(1) C(31) C(32) -174.8(8) . . . . yes C(19) P(1) C(31) C(36) 11(1) . . . . yes C(19) C(20) C(21) C(22) -1(2) . . . . yes C(19) C(24) C(23) C(22) 1(1) . . . . yes C(20) C(19) P(1) C(25) -26(1) . . . . yes C(20) C(19) P(1) C(31) -132.9(9) . . . . yes C(20) C(19) C(24) C(23) 0(1) . . . . yes C(20) C(21) C(22) C(23) 3(2) . . . . yes C(21) C(20) C(19) C(24) 0(1) . . . . yes C(21) C(22) C(23) C(24) -3(2) . . . . yes C(24) C(19) P(1) C(25) 157.5(8) . . . . yes C(24) C(19) P(1) C(31) 51.3(9) . . . . yes C(25) P(1) C(31) C(32) 76.6(8) . . . . yes C(25) P(1) C(31) C(36) -97.0(9) . . . . yes C(25) C(26) C(27) C(28) -1(2) . . . . yes C(25) C(30) C(29) C(28) 0(2) . . . . yes C(26) C(25) P(1) C(31) 23(1) . . . . yes C(26) C(25) C(30) C(29) -2(1) . . . . yes C(26) C(27) C(28) C(29) 0(2) . . . . yes C(27) C(26) C(25) C(30) 2(1) . . . . yes C(27) C(28) C(29) C(30) 0(2) . . . . yes C(30) C(25) P(1) C(31) -156.0(9) . . . . yes C(31) C(32) C(33) C(34) -2(1) . . . . yes C(31) C(36) C(35) C(34) 0(1) . . . . yes C(32) C(31) C(36) C(35) -1(1) . . . . yes C(32) C(33) C(34) C(35) 1(1) . . . . yes C(33) C(32) C(31) C(36) 2(1) . . . . yes C(33) C(34) C(35) C(36) -1(2) . . . . yes C(37) P(2) C(43) C(44) 46(1) . . . . yes C(37) P(2) C(43) C(48) -141.5(9) . . . . yes C(37) P(2) C(49) C(50) -134.4(10) . . . . yes C(37) P(2) C(49) C(54) 46.1(10) . . . . yes C(37) C(38) C(39) C(40) 0(1) . . . . yes C(37) C(42) C(41) C(40) -1(2) . . . . yes C(38) C(37) P(2) C(43) -168.7(8) . . . . yes C(38) C(37) P(2) C(49) 83.3(9) . . . . yes C(38) C(37) C(42) C(41) 2(1) . . . . yes C(38) C(39) C(40) C(41) 0(2) . . . . yes C(39) C(38) C(37) C(42) -1(1) . . . . yes C(39) C(40) C(41) C(42) 0(2) . . . . yes C(42) C(37) P(2) C(43) 15(1) . . . . yes C(42) C(37) P(2) C(49) -92(1) . . . . yes C(43) P(2) C(49) C(50) 114.9(10) . . . . yes C(43) P(2) C(49) C(54) -64.6(10) . . . . yes C(43) C(44) C(45) C(46) 0(2) . . . . yes C(43) C(48) C(47) C(46) 5(2) . . . . yes C(44) C(43) P(2) C(49) 152.6(10) . . . . yes C(44) C(43) C(48) C(47) -3(1) . . . . yes C(44) C(45) C(46) C(47) 1(2) . . . . yes C(45) C(44) C(43) C(48) 1(1) . . . . yes C(45) C(46) C(47) C(48) -4(2) . . . . yes C(48) C(43) P(2) C(49) -35(1) . . . . yes C(49) C(50) C(51) C(52) 0(1) . . . . yes C(49) C(54) C(53) C(52) -1(2) . . . . yes C(50) C(49) C(54) C(53) 0(1) . . . . yes C(50) C(51) C(52) C(53) -1(2) . . . . yes C(51) C(50) C(49) C(54) 0(1) . . . . yes C(51) C(52) C(53) C(54) 2(2) . . . . yes C(55) C(56) C(56) C(55) 19.874(3) . . 4_455 4_455 yes C(55) C(56) C(56) C(57) -164.947(2) . . 4_455 . yes C(55) C(56) C(56) C(57) -175.1794(7) . . 4_455 4_455 yes C(55) C(56) C(56) C(58) -7.777(1) . . 4_455 . yes C(55) C(56) C(57) C(56) 16.261(2) . . . 4_455 yes C(55) C(56) C(57) C(57) -171.991(1) . . . 4_455 yes C(55) C(56) C(57) C(58) 0.0 . . . . yes C(55) C(56) C(57) C(56) 175.4056(7) . . 4_455 4_455 yes C(55) C(56) C(57) C(57) 172.924(1) . . 4_455 . yes C(55) C(56) C(57) C(58) -18.752(3) . . 4_455 4_455 yes C(55) C(56) C(58) C(57) 150.416(3) . . 4_455 4_455 yes C(55) C(56) C(58) C(59) -35.307(4) . . 4_455 4_455 yes C(55) C(56) C(58) C(61) 49.426(3) . . 4_455 . yes C(55) C(57) C(56) C(56) -175.4056(7) . 4_455 . 4_455 yes C(55) C(57) C(56) C(57) -172.924(1) . 4_455 . . yes C(55) C(57) C(56) C(58) 18.752(3) . 4_455 . 4_455 yes C(55) C(57) C(56) C(56) 4.0965(6) . 4_455 4_455 . yes C(55) C(57) C(56) C(57) -167.652(2) . 4_455 4_455 . yes C(55) C(57) C(56) C(58) -12.474(2) . 4_455 4_455 . yes C(55) C(57) C(57) C(55) 18.689(3) . 4_455 . 4_455 yes C(55) C(57) C(57) C(56) 6.3183(9) . 4_455 . . yes C(55) C(57) C(57) C(56) 12.371(2) . 4_455 . 4_455 yes C(55) C(57) C(57) C(58) -2.6453(4) . 4_455 . . yes C(55) C(57) C(58) C(56) -26.958(3) . 4_455 4_455 . yes C(55) C(57) C(58) C(59) -33.372(4) . 4_455 4_455 4_455 yes C(55) C(57) C(58) C(61) 75.333(7) . 4_455 4_455 . yes C(55) C(58) C(56) C(56) 42.790(5) . 4_455 . 4_455 yes C(55) C(58) C(56) C(57) 47.399(6) . 4_455 . . yes C(55) C(58) C(56) C(57) -150.416(3) . 4_455 . 4_455 yes C(55) C(58) C(57) C(56) 26.958(3) . 4_455 4_455 . yes C(55) C(58) C(57) C(56) 33.372(4) . 4_455 4_455 4_455 yes C(55) C(58) C(57) C(57) 35.046(4) . 4_455 4_455 . yes C(55) C(58) C(59) C(60) -1.2334(1) . 4_455 4_455 . yes C(55) C(58) C(59) C(60) -42.546(2) . 4_455 4_455 4_455 yes C(55) C(58) C(59) C(61) 103.284(7) . 4_455 4_455 . yes C(55) C(58) C(61) C(59) -50.815(6) . 4_455 . 4_455 yes C(55) C(59) C(58) C(56) 40.721(2) . 4_455 4_455 . yes C(55) C(59) C(58) C(57) 42.545(2) . 4_455 4_455 4_455 yes C(55) C(59) C(58) C(61) -103.284(7) . 4_455 4_455 . yes C(55) C(59) C(60) C(59) -89.452(4) . 4_455 . . yes C(55) C(59) C(60) C(60) -116.984(2) . 4_455 . 4_455 yes C(55) C(59) C(60) C(59) 27.115(1) . 4_455 4_455 . yes C(55) C(59) C(60) C(60) 52.862(5) . 4_455 4_455 . yes C(55) C(59) C(61) C(58) 47.911(5) . 4_455 . 4_455 yes C(55) C(60) C(55) C(56) 25.819(3) . . 4_455 4_455 yes C(55) C(60) C(55) C(57) 34.390(4) . . 4_455 . yes C(55) C(60) C(55) C(58) 109.7787(8) . . 4_455 . yes C(55) C(60) C(55) C(59) 155.361(2) . . 4_455 . yes C(55) C(60) C(55) C(60) -95.044(4) . . 4_455 4_455 yes C(55) C(60) C(55) C(61) 169.568(1) . . 4_455 4_455 yes C(55) C(60) C(59) C(58) 0.0 . . . . yes C(55) C(60) C(59) C(60) -81.415(2) . . . 4_455 yes C(55) C(60) C(59) C(61) -51.688(2) . . . 4_455 yes C(55) C(60) C(59) C(58) 1.0 . . 4_455 4_455 yes C(55) C(60) C(59) C(60) 116.984(2) . . 4_455 4_455 yes C(55) C(60) C(59) C(61) -47.169(1) . . 4_455 . yes C(55) C(60) C(60) C(55) 81.501(1) . . 4_455 4_455 yes C(55) C(60) C(60) C(59) 121.0937(7) . . 4_455 . yes C(55) C(60) C(60) C(59) -39.5925(4) . . 4_455 4_455 yes C(55) C(60) C(55) C(56) -18.351(3) . 4_455 4_455 4_455 yes C(55) C(60) C(55) C(57) -20.436(3) . 4_455 4_455 . yes C(55) C(60) C(55) C(58) 105.669(6) . 4_455 4_455 . yes C(55) C(60) C(55) C(59) 108.640(6) . 4_455 4_455 . yes C(55) C(60) C(55) C(60) 54.5789(1) . 4_455 4_455 . yes C(55) C(60) C(55) C(61) 161.647(3) . 4_455 4_455 4_455 yes C(55) C(60) C(59) C(58) -70.947(4) . 4_455 . . yes C(55) C(60) C(59) C(60) 45.062(2) . 4_455 . . yes C(55) C(60) C(59) C(61) -119.090(3) . 4_455 . 4_455 yes C(55) C(60) C(59) C(58) 28.552(2) . 4_455 4_455 4_455 yes C(55) C(60) C(59) C(60) -52.862(5) . 4_455 4_455 . yes C(55) C(60) C(59) C(61) -23.1357(9) . 4_455 4_455 . yes C(55) C(60) C(60) C(55) -81.501(1) . 4_455 . 4_455 yes C(55) C(60) C(60) C(59) -121.0937(7) . 4_455 . . yes C(55) C(60) C(60) C(59) 39.5925(4) . 4_455 . 4_455 yes C(55) C(61) C(58) C(56) -43.065(3) . . 4_455 . yes C(55) C(61) C(58) C(57) -71.280(6) . . 4_455 4_455 yes C(55) C(61) C(58) C(59) 50.815(6) . . 4_455 4_455 yes C(55) C(61) C(59) C(58) -47.911(5) . . 4_455 4_455 yes C(55) C(61) C(59) C(60) 45.047(3) . . 4_455 . yes C(55) C(61) C(59) C(60) 25.0772(5) . . 4_455 4_455 yes C(56) C(55) C(57) C(57) -3.8185(6) . . 4_455 . yes C(56) C(55) C(57) C(58) 149.658(3) . . 4_455 4_455 yes C(56) C(55) C(58) C(57) -8.0184(8) . . 4_455 4_455 yes C(56) C(55) C(58) C(59) 135.231(3) . . 4_455 4_455 yes C(56) C(55) C(58) C(61) -154.264(2) . . 4_455 . yes C(56) C(55) C(59) C(58) -64.710(4) . . 4_455 4_455 yes C(56) C(55) C(59) C(60) 113.971(4) . . 4_455 . yes C(56) C(55) C(59) C(60) 79.263(2) . . 4_455 4_455 yes C(56) C(55) C(59) C(61) -113.2436(9) . . 4_455 . yes C(56) C(55) C(60) C(59) 0.0 . . . . yes C(56) C(55) C(60) C(59) -126.991(4) . . . 4_455 yes C(56) C(55) C(60) C(60) -72.930(3) . . . 4_455 yes C(56) C(55) C(60) C(59) 69.036(5) . . 4_455 . yes C(56) C(55) C(60) C(59) -129.541(6) . . 4_455 4_455 yes C(56) C(55) C(60) C(60) 120.8637(6) . . 4_455 . yes C(56) C(55) C(61) C(58) 29.163(2) . . . 4_455 yes C(56) C(55) C(61) C(59) 126.567(6) . . . 4_455 yes C(56) C(56) C(55) C(57) 177.3458(4) . 4_455 4_455 . yes C(56) C(56) C(55) C(58) -155.137(3) . 4_455 4_455 . yes C(56) C(56) C(55) C(59) -87.863(3) . 4_455 4_455 . yes C(56) C(56) C(55) C(60) -31.795(4) . 4_455 4_455 . yes C(56) C(56) C(55) C(60) 2.7984(4) . 4_455 4_455 4_455 yes C(56) C(56) C(55) C(61) -177.2001(4) . 4_455 4_455 4_455 yes C(56) C(56) C(57) C(57) -2.4812(4) . 4_455 . 4_455 yes C(56) C(56) C(57) C(58) 165.842(2) . 4_455 . . yes C(56) C(56) C(57) C(57) 171.748(1) . 4_455 4_455 . yes C(56) C(56) C(57) C(58) -16.261(2) . 4_455 4_455 4_455 yes C(56) C(56) C(58) C(57) -166.794(2) . 4_455 . . yes C(56) C(56) C(58) C(59) 7.483(1) . 4_455 . . yes C(56) C(56) C(58) C(61) 92.216(3) . 4_455 . 4_455 yes C(56) C(57) C(55) C(58) -151.478(3) . . 4_455 . yes C(56) C(57) C(55) C(59) -100.4461(6) . . 4_455 . yes C(56) C(57) C(55) C(60) -34.201(5) . . 4_455 . yes C(56) C(57) C(55) C(60) 4.9203(7) . . 4_455 4_455 yes C(56) C(57) C(55) C(61) -176.9427(4) . . 4_455 4_455 yes C(56) C(57) C(56) C(57) 2.4812(4) . . 4_455 4_455 yes C(56) C(57) C(56) C(58) -165.842(2) . . 4_455 . yes C(56) C(57) C(57) C(56) -6.0526(9) . . 4_455 4_455 yes C(56) C(57) C(57) C(58) -15.016(2) . . 4_455 4_455 yes C(56) C(57) C(58) C(59) 0.0 . . . . yes C(56) C(57) C(58) C(61) 108.704(3) . . . 4_455 yes C(56) C(57) C(55) C(58) -149.658(3) . 4_455 . 4_455 yes C(56) C(57) C(55) C(59) -98.6262(4) . 4_455 . 4_455 yes C(56) C(57) C(55) C(60) 6.740(1) . 4_455 . . yes C(56) C(57) C(55) C(60) -32.381(4) . 4_455 . 4_455 yes C(56) C(57) C(55) C(61) -175.1227(7) . 4_455 . . yes C(56) C(57) C(56) C(57) -171.748(1) . 4_455 4_455 . yes C(56) C(57) C(56) C(58) -16.570(2) . 4_455 4_455 . yes C(56) C(57) C(57) C(56) 6.0526(9) . 4_455 . 4_455 yes C(56) C(57) C(57) C(58) -8.964(1) . 4_455 . . yes C(56) C(57) C(58) C(59) -6.4139(9) . 4_455 4_455 4_455 yes C(56) C(57) C(58) C(61) 102.290(4) . 4_455 4_455 . yes C(56) C(58) C(55) C(57) 8.0184(8) . 4_455 . 4_455 yes C(56) C(58) C(55) C(59) -135.231(3) . 4_455 . 4_455 yes C(56) C(58) C(55) C(60) -132.391(3) . 4_455 . . yes C(56) C(58) C(55) C(60) -99.3038(5) . 4_455 . 4_455 yes C(56) C(58) C(55) C(61) 154.264(2) . 4_455 . . yes C(56) C(58) C(57) C(57) 8.088(1) . 4_455 4_455 . yes C(56) C(58) C(59) C(60) 39.487(2) . 4_455 4_455 . yes C(56) C(58) C(59) C(60) -1.8249(2) . 4_455 4_455 4_455 yes C(56) C(58) C(59) C(61) 144.005(5) . 4_455 4_455 . yes C(56) C(58) C(61) C(59) -93.880(3) . 4_455 . 4_455 yes C(57) C(55) C(56) C(58) -27.518(3) . 4_455 4_455 . yes C(57) C(55) C(58) C(59) 143.249(2) . 4_455 . . yes C(57) C(55) C(58) C(61) -146.246(3) . 4_455 . 4_455 yes C(57) C(55) C(59) C(58) -44.192(2) . 4_455 . . yes C(57) C(55) C(59) C(60) 99.7806(2) . 4_455 . . yes C(57) C(55) C(59) C(60) 134.489(2) . 4_455 . 4_455 yes C(57) C(55) C(59) C(61) -92.7256(9) . 4_455 . 4_455 yes C(57) C(55) C(60) C(59) -120.971(7) . 4_455 . . yes C(57) C(55) C(60) C(59) 77.606(6) . 4_455 . 4_455 yes C(57) C(55) C(60) C(60) 129.4340(4) . 4_455 . 4_455 yes C(57) C(55) C(60) C(59) -129.076(4) . 4_455 4_455 . yes C(57) C(55) C(60) C(59) -2.0839(3) . 4_455 4_455 4_455 yes C(57) C(55) C(60) C(60) -75.015(3) . 4_455 4_455 . yes C(57) C(55) C(61) C(58) 30.672(3) . 4_455 4_455 . yes C(57) C(55) C(61) C(59) 128.077(6) . 4_455 4_455 . yes C(57) C(56) C(55) C(58) -157.935(2) . . . 4_455 yes C(57) C(56) C(55) C(59) -90.662(4) . . . 4_455 yes C(57) C(56) C(55) C(60) 0.0 . . . . yes C(57) C(56) C(55) C(60) -34.593(5) . . . 4_455 yes C(57) C(56) C(55) C(61) -180.0 . . . . yes C(57) C(56) C(56) C(57) -10.232(2) . . 4_455 4_455 yes C(57) C(56) C(56) C(58) 157.171(3) . . 4_455 . yes C(57) C(56) C(57) C(56) 2.4812(4) . . 4_455 4_455 yes C(57) C(56) C(57) C(58) 168.324(2) . . 4_455 4_455 yes C(57) C(56) C(58) C(59) 12.092(2) . . 4_455 4_455 yes C(57) C(56) C(58) C(61) 96.825(3) . . 4_455 . yes C(57) C(56) C(55) C(58) 27.518(3) . 4_455 4_455 . yes C(57) C(56) C(55) C(59) 94.791(3) . 4_455 4_455 . yes C(57) C(56) C(55) C(60) 150.860(4) . 4_455 4_455 . yes C(57) C(56) C(55) C(60) -174.5474(8) . 4_455 4_455 4_455 yes C(57) C(56) C(55) C(61) 5.4541(8) . 4_455 4_455 4_455 yes C(57) C(56) C(56) C(57) 10.232(2) . 4_455 . 4_455 yes C(57) C(56) C(56) C(58) 167.403(2) . 4_455 . 4_455 yes C(57) C(56) C(57) C(56) -171.748(1) . 4_455 4_455 . yes C(57) C(56) C(57) C(58) 171.991(1) . 4_455 4_455 4_455 yes C(57) C(56) C(58) C(59) 174.2769(8) . 4_455 . . yes C(57) C(56) C(58) C(61) -100.9903(7) . 4_455 . 4_455 yes C(57) C(57) C(55) C(58) -153.476(3) . 4_455 . 4_455 yes C(57) C(57) C(55) C(59) -102.4447(9) . 4_455 . 4_455 yes C(57) C(57) C(55) C(60) 2.9217(4) . 4_455 . . yes C(57) C(57) C(55) C(60) -36.200(5) . 4_455 . 4_455 yes C(57) C(57) C(55) C(61) -178.9412(2) . 4_455 . . yes C(57) C(57) C(56) C(58) -168.324(2) . 4_455 . 4_455 yes C(57) C(57) C(56) C(58) 155.178(3) . 4_455 4_455 . yes C(57) C(57) C(58) C(59) 1.6744(2) . 4_455 4_455 4_455 yes C(57) C(57) C(58) C(61) 110.379(3) . 4_455 4_455 . yes C(57) C(58) C(55) C(59) -143.249(2) . . 4_455 . yes C(57) C(58) C(55) C(60) -107.3223(3) . . 4_455 . yes C(57) C(58) C(55) C(60) -140.409(2) . . 4_455 4_455 yes C(57) C(58) C(55) C(61) 146.246(3) . . 4_455 4_455 yes C(57) C(58) C(59) C(60) 0.0 . . . . yes C(57) C(58) C(59) C(60) 41.312(2) . . . 4_455 yes C(57) C(58) C(59) C(61) 145.830(5) . . . 4_455 yes C(57) C(58) C(61) C(59) -122.0953(8) . . 4_455 . yes C(58) C(55) C(59) C(60) 143.972(2) . 4_455 . . yes C(58) C(55) C(59) C(60) 178.7 . 4_455 . 4_455 yes C(58) C(55) C(59) C(61) -48.534(3) . 4_455 . 4_455 yes C(58) C(55) C(60) C(59) -45.582(3) . 4_455 . . yes C(58) C(55) C(60) C(59) 152.995(3) . 4_455 . 4_455 yes C(58) C(55) C(60) C(60) -155.177(3) . 4_455 . 4_455 yes C(58) C(55) C(60) C(59) -2.9711(2) . 4_455 4_455 . yes C(58) C(55) C(60) C(59) 124.021(4) . 4_455 4_455 4_455 yes C(58) C(55) C(60) C(60) 51.090(6) . 4_455 4_455 . yes C(58) C(55) C(61) C(59) 97.404(8) . 4_455 4_455 . yes C(58) C(56) C(55) C(59) 67.274(6) . 4_455 4_455 . yes C(58) C(56) C(55) C(60) 123.342(7) . 4_455 4_455 . yes C(58) C(56) C(55) C(60) 157.935(2) . 4_455 4_455 4_455 yes C(58) C(56) C(55) C(61) -22.064(2) . 4_455 4_455 4_455 yes C(58) C(56) C(56) C(58) -35.427(5) . 4_455 . 4_455 yes C(58) C(57) C(55) C(59) 51.032(4) . . 4_455 . yes C(58) C(57) C(55) C(60) 117.276(8) . . 4_455 . yes C(58) C(57) C(55) C(60) 156.398(2) . . 4_455 4_455 yes C(58) C(57) C(55) C(61) -25.465(3) . . 4_455 4_455 yes C(58) C(57) C(57) C(58) -23.980(3) . . 4_455 4_455 yes C(58) C(59) C(55) C(60) -143.972(2) . . 4_455 . yes C(58) C(59) C(55) C(60) -178.7 . . 4_455 4_455 yes C(58) C(59) C(55) C(61) 48.534(3) . . 4_455 4_455 yes C(58) C(59) C(60) C(59) 55.668(1) . . . 4_455 yes C(58) C(59) C(60) C(60) 81.414(2) . . . 4_455 yes C(58) C(59) C(60) C(59) -88.477(4) . . 4_455 4_455 yes C(58) C(59) C(60) C(60) -116.009(2) . . 4_455 . yes C(58) C(61) C(55) C(59) -97.404(8) . 4_455 4_455 . yes C(58) C(61) C(55) C(60) -109.650(8) . 4_455 4_455 . yes C(58) C(61) C(55) C(60) -150.836(2) . 4_455 4_455 4_455 yes C(58) C(61) C(59) C(60) 72.988(4) . 4_455 . . yes C(58) C(61) C(59) C(60) 92.957(2) . 4_455 . 4_455 yes C(59) C(55) C(58) C(61) 70.505(5) . 4_455 . 4_455 yes C(59) C(55) C(60) C(60) -109.595(6) . 4_455 . 4_455 yes C(59) C(55) C(60) C(60) 54.061(6) . 4_455 4_455 . yes C(59) C(58) C(55) C(60) 35.927(2) . . 4_455 . yes C(59) C(58) C(55) C(60) 2.8 . . 4_455 4_455 yes C(59) C(58) C(55) C(61) -70.505(5) . . 4_455 4_455 yes C(59) C(60) C(55) C(60) 72.931(3) . . . 4_455 yes C(59) C(60) C(55) C(61) 180.0 . . . . yes C(59) C(60) C(55) C(60) 109.595(6) . . 4_455 4_455 yes C(59) C(60) C(55) C(61) 14.2077(9) . . 4_455 4_455 yes C(59) C(60) C(59) C(60) 27.532(1) . . 4_455 4_455 yes C(59) C(60) C(59) C(61) -136.620(2) . . 4_455 . yes C(59) C(60) C(60) C(59) -160.6863(4) . . 4_455 4_455 yes C(59) C(60) C(55) C(60) -51.827(6) . 4_455 . . yes C(59) C(60) C(55) C(61) -147.2150(8) . 4_455 . . yes C(59) C(60) C(55) C(60) -54.061(6) . 4_455 4_455 . yes C(59) C(60) C(55) C(61) 53.007(4) . 4_455 4_455 4_455 yes C(59) C(60) C(59) C(60) -25.747(4) . 4_455 4_455 . yes C(59) C(60) C(59) C(61) 3.9794(4) . 4_455 4_455 . yes C(59) C(60) C(60) C(59) 160.6863(4) . 4_455 . 4_455 yes C(59) C(61) C(55) C(60) -12.2457(6) . 4_455 4_455 . yes C(59) C(61) C(55) C(60) -53.432(6) . 4_455 4_455 4_455 yes C(60) C(55) C(58) C(61) 73.345(5) . . 4_455 . yes C(60) C(55) C(59) C(61) 132.786(3) . . 4_455 . yes C(60) C(55) C(60) C(55) -95.044(4) . . 4_455 4_455 yes C(60) C(55) C(58) C(61) 106.432(3) . 4_455 . 4_455 yes C(60) C(55) C(59) C(61) 167.494(1) . 4_455 . 4_455 yes C(60) C(55) C(60) C(55) 54.5789(1) . 4_455 4_455 . yes C(60) C(59) C(55) C(61) -167.494(1) . . 4_455 4_455 yes C(60) C(59) C(58) C(61) -145.830(5) . . . 4_455 yes C(60) C(59) C(60) C(59) 27.532(1) . . 4_455 4_455 yes C(60) C(59) C(55) C(61) -132.786(3) . 4_455 . . yes C(60) C(59) C(58) C(61) -104.518(7) . 4_455 4_455 . yes C(60) C(59) C(60) C(59) -25.747(4) . 4_455 4_455 . yes C(60) C(60) C(55) C(61) -95.387(5) . 4_455 . . yes C(60) C(60) C(55) C(61) 107.068(3) . 4_455 4_455 4_455 yes C(60) C(60) C(59) C(61) -164.152(1) . 4_455 . 4_455 yes C(60) C(60) C(59) C(61) 29.726(4) . 4_455 4_455 . yes C(60) C(60) C(59) C(61) 29.726(4) . 4_455 4_455 . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(2) C(32) 3.32(1) . 4_555 ? C(42) C(59) 3.29(1) . . ? #------------------------------------------------------------------------------ #===END data_[{Ir(SAr)Cl(PPh3)}2(N2H4)](5a) _database_code_CSD 179461 _audit_creation_date 'Mon Jan 14 23:15:05 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C55 H58 Cl2 Ir2 N2 O P2 S2 ' _chemical_formula_moiety '?' _chemical_formula_weight 1344.49 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.809(10) _cell_length_b 11.39(1) _cell_length_c 32.825(8) _cell_angle_alpha 90 _cell_angle_beta 97.83(4) _cell_angle_gamma 90 _cell_volume 5115(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.8 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.400 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.746 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 5.502 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 12217 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_theta_max 27.52 _diffrn_measured_fraction_theta_max 0.9984 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.9984 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold criterion of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11736 _reflns_number_gt 8302 _reflns_threshold_criterion 'F^2^>3.0\s(F^2^)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_ref 0.0389 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 8302 _refine_ls_number_parameters 595 _refine_ls_goodness_of_fit_ref 1.263 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.0014 _refine_diff_density_max 1.43 _refine_diff_density_min -1.22 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.01875(2) 0.19816(2) 0.343598(7) 0.03025(6) Uani 1.00 d . . . Ir(2) Ir 0.16537(2) 0.15120(2) 0.433097(7) 0.03004(6) Uani 1.00 d . . . Cl(1) Cl -0.0673(1) 0.3792(2) 0.32581(6) 0.0532(6) Uani 1.00 d . . . Cl(2) Cl 0.1703(1) -0.0300(2) 0.47221(6) 0.0512(5) Uani 1.00 d . . . S(1) S 0.1052(1) 0.0401(1) 0.37130(5) 0.0311(4) Uani 1.00 d . . . S(2) S 0.1361(1) 0.3088(1) 0.39013(5) 0.0323(4) Uani 1.00 d . . . P(1) P -0.0915(1) 0.0847(2) 0.30327(5) 0.0331(4) Uani 1.00 d . . . P(2) P 0.2216(1) 0.2620(2) 0.48898(5) 0.0329(4) Uani 1.00 d . . . O(1) O -0.1950(5) 0.2452(8) 0.4590(2) 0.108(3) Uani 1.00 d . . . N(1) N -0.0532(4) 0.2080(5) 0.4011(2) 0.039(2) Uani 1.00 d . . . N(2) N 0.0025(4) 0.1510(5) 0.4366(2) 0.039(2) Uani 1.00 d . . . C(1) C 0.1938(5) 0.0251(6) 0.3372(2) 0.033(2) Uani 1.00 d . . . C(2) C 0.1902(5) 0.1064(6) 0.3051(2) 0.038(2) Uani 1.00 d . . . C(3) C 0.2581(6) 0.0933(7) 0.2779(2) 0.052(2) Uani 1.00 d . . . C(4) C 0.3249(6) 0.0022(9) 0.2821(3) 0.066(3) Uani 1.00 d . . . C(5) C 0.3228(6) -0.0801(8) 0.3128(3) 0.063(3) Uani 1.00 d . . . C(6) C 0.2571(5) -0.0694(6) 0.3407(2) 0.041(2) Uani 1.00 d . . . C(7) C 0.1102(5) 0.1998(6) 0.2990(2) 0.036(2) Uani 1.00 d . . . C(8) C 0.2498(6) -0.1645(6) 0.3722(2) 0.051(2) Uani 1.00 d . . . C(9) C 0.2513(4) 0.3264(6) 0.3727(2) 0.033(2) Uani 1.00 d . . . C(10) C 0.3246(5) 0.2468(6) 0.3872(2) 0.038(2) Uani 1.00 d . . . C(11) C 0.4157(5) 0.2622(8) 0.3744(2) 0.054(2) Uani 1.00 d . . . C(12) C 0.4325(6) 0.3535(9) 0.3489(3) 0.068(3) Uani 1.00 d . . . C(13) C 0.3598(6) 0.4328(8) 0.3360(2) 0.058(3) Uani 1.00 d . . . C(14) C 0.2670(5) 0.4219(6) 0.3472(2) 0.044(2) Uani 1.00 d . . . C(15) C 0.3064(5) 0.1512(6) 0.4171(2) 0.035(2) Uani 1.00 d . . . C(16) C 0.1890(6) 0.5101(7) 0.3343(2) 0.053(2) Uani 1.00 d . . . C(17) C -0.2062(5) 0.0694(6) 0.3247(2) 0.034(2) Uani 1.00 d . . . C(18) C -0.2073(5) 0.0155(6) 0.3625(2) 0.042(2) Uani 1.00 d . . . C(19) C -0.2921(6) 0.0040(7) 0.3797(2) 0.052(2) Uani 1.00 d . . . C(20) C -0.3783(6) 0.0478(7) 0.3595(3) 0.052(2) Uani 1.00 d . . . C(21) C -0.3795(5) 0.1032(7) 0.3223(3) 0.054(2) Uani 1.00 d . . . C(22) C -0.2944(5) 0.1156(7) 0.3051(2) 0.047(2) Uani 1.00 d . . . C(23) C -0.1311(5) 0.1251(6) 0.2494(2) 0.040(2) Uani 1.00 d . . . C(24) C -0.1829(6) 0.0450(7) 0.2234(2) 0.047(2) Uani 1.00 d . . . C(25) C -0.2128(6) 0.0720(8) 0.1829(2) 0.063(3) Uani 1.00 d . . . C(26) C -0.1906(7) 0.1803(8) 0.1678(2) 0.065(3) Uani 1.00 d . . . C(27) C -0.1383(7) 0.2612(8) 0.1932(3) 0.067(3) Uani 1.00 d . . . C(28) C -0.1091(6) 0.2354(7) 0.2344(2) 0.051(2) Uani 1.00 d . . . C(29) C -0.0527(5) -0.0664(6) 0.2954(2) 0.040(2) Uani 1.00 d . . . C(30) C 0.0208(6) -0.0817(7) 0.2707(2) 0.052(2) Uani 1.00 d . . . C(31) C 0.0542(6) -0.1934(8) 0.2625(3) 0.063(3) Uani 1.00 d . . . C(32) C 0.0139(7) -0.2892(7) 0.2784(3) 0.062(3) Uani 1.00 d . . . C(33) C -0.0597(7) -0.2770(7) 0.3022(3) 0.062(3) Uani 1.00 d . . . C(34) C -0.0922(6) -0.1656(7) 0.3105(2) 0.053(2) Uani 1.00 d . . . C(35) C 0.1368(5) 0.2935(6) 0.5259(2) 0.038(2) Uani 1.00 d . . . C(36) C 0.0820(5) 0.2021(6) 0.5384(2) 0.046(2) Uani 1.00 d . . . C(37) C 0.0252(6) 0.2170(8) 0.5696(2) 0.057(3) Uani 1.00 d . . . C(38) C 0.0213(6) 0.3224(8) 0.5882(2) 0.057(3) Uani 1.00 d . . . C(39) C 0.0727(6) 0.4158(7) 0.5758(3) 0.060(3) Uani 1.00 d . . . C(40) C 0.1312(6) 0.4012(7) 0.5450(2) 0.052(2) Uani 1.00 d . . . C(41) C 0.3277(5) 0.2089(7) 0.5245(2) 0.041(2) Uani 1.00 d . . . C(42) C 0.3632(5) 0.2794(6) 0.5579(2) 0.044(2) Uani 1.00 d . . . C(43) C 0.4458(6) 0.2438(8) 0.5842(2) 0.058(3) Uani 1.00 d . . . C(44) C 0.4924(5) 0.1409(9) 0.5777(3) 0.059(3) Uani 1.00 d . . . C(45) C 0.4564(5) 0.0708(7) 0.5454(2) 0.051(2) Uani 1.00 d . . . C(46) C 0.3731(5) 0.1033(6) 0.5188(2) 0.042(2) Uani 1.00 d . . . C(47) C 0.2671(5) 0.4032(6) 0.4745(2) 0.037(2) Uani 1.00 d . . . C(48) C 0.3657(5) 0.4181(6) 0.4716(2) 0.041(2) Uani 1.00 d . . . C(49) C 0.3990(6) 0.5215(8) 0.4566(2) 0.060(3) Uani 1.00 d . . . C(50) C 0.3366(6) 0.6121(8) 0.4445(3) 0.063(3) Uani 1.00 d . . . C(51) C 0.2381(6) 0.5975(7) 0.4462(3) 0.060(3) Uani 1.00 d . . . C(52) C 0.2026(5) 0.4948(6) 0.4614(2) 0.042(2) Uani 1.00 d . . . C(53) C -0.3683(8) 0.2357(10) 0.4609(3) 0.086(4) Uani 1.00 d . . . C(54) C -0.2838(7) 0.3077(10) 0.4512(3) 0.080(3) Uani 1.00 d . . . C(55) C -0.2949(8) 0.3481(9) 0.4070(3) 0.085(4) Uani 1.00 d . . . H(1) H 0.2588 0.1480 0.2561 0.0618 Uiso 1.00 calc . . . H(2) H 0.3723 -0.0038 0.2638 0.0795 Uiso 1.00 calc . . . H(3) H 0.3668 -0.1446 0.3147 0.0757 Uiso 1.00 calc . . . H(4) H 0.0720 0.1871 0.2731 0.0426 Uiso 1.00 calc . . . H(5) H 0.1405 0.2747 0.2992 0.0426 Uiso 1.00 calc . . . H(6) H 0.1874 -0.2008 0.3670 0.0616 Uiso 1.00 calc . . . H(7) H 0.2993 -0.2215 0.3704 0.0616 Uiso 1.00 calc . . . H(8) H 0.2581 -0.1310 0.3989 0.0616 Uiso 1.00 calc . . . H(9) H 0.4671 0.2089 0.3835 0.0649 Uiso 1.00 calc . . . H(10) H 0.4949 0.3618 0.3401 0.0813 Uiso 1.00 calc . . . H(11) H 0.3734 0.4964 0.3189 0.0700 Uiso 1.00 calc . . . H(12) H 0.3514 0.1611 0.4414 0.0415 Uiso 1.00 calc . . . H(13) H 0.3175 0.0776 0.4050 0.0415 Uiso 1.00 calc . . . H(14) H 0.2097 0.5852 0.3446 0.0638 Uiso 1.00 calc . . . H(15) H 0.1765 0.5128 0.3051 0.0638 Uiso 1.00 calc . . . H(16) H 0.1309 0.4883 0.3450 0.0638 Uiso 1.00 calc . . . H(17) H -0.0615 0.2883 0.4076 0.0466 Uiso 1.00 calc . . . H(18) H -0.1154 0.1712 0.3958 0.0466 Uiso 1.00 calc . . . H(19) H -0.0191 0.0721 0.4379 0.0466 Uiso 1.00 calc . . . H(20) H -0.0090 0.1915 0.4608 0.0466 Uiso 1.00 calc . . . H(21) H -0.1480 -0.0142 0.3769 0.0505 Uiso 1.00 calc . . . H(22) H -0.2912 -0.0342 0.4055 0.0625 Uiso 1.00 calc . . . H(23) H -0.4371 0.0396 0.3712 0.0620 Uiso 1.00 calc . . . H(24) H -0.4391 0.1332 0.3083 0.0653 Uiso 1.00 calc . . . H(25) H -0.2955 0.1559 0.2797 0.0565 Uiso 1.00 calc . . . H(26) H -0.1980 -0.0298 0.2338 0.0568 Uiso 1.00 calc . . . H(27) H -0.2486 0.0163 0.1653 0.0755 Uiso 1.00 calc . . . H(28) H -0.2115 0.1993 0.1398 0.0775 Uiso 1.00 calc . . . H(29) H -0.1221 0.3349 0.1824 0.0799 Uiso 1.00 calc . . . H(30) H -0.0746 0.2918 0.2522 0.0611 Uiso 1.00 calc . . . H(31) H 0.0485 -0.0150 0.2593 0.0619 Uiso 1.00 calc . . . H(32) H 0.1049 -0.2027 0.2459 0.0760 Uiso 1.00 calc . . . H(33) H 0.0371 -0.3654 0.2730 0.0749 Uiso 1.00 calc . . . H(34) H -0.0882 -0.3442 0.3128 0.0746 Uiso 1.00 calc . . . H(35) H -0.1432 -0.1575 0.3270 0.0640 Uiso 1.00 calc . . . H(36) H 0.0834 0.1277 0.5254 0.0548 Uiso 1.00 calc . . . H(37) H -0.0113 0.1528 0.5780 0.0686 Uiso 1.00 calc . . . H(38) H -0.0172 0.3318 0.6099 0.0688 Uiso 1.00 calc . . . H(39) H 0.0682 0.4905 0.5883 0.0724 Uiso 1.00 calc . . . H(40) H 0.1678 0.4658 0.5369 0.0623 Uiso 1.00 calc . . . H(41) H 0.3315 0.3511 0.5627 0.0531 Uiso 1.00 calc . . . H(42) H 0.4700 0.2917 0.6070 0.0695 Uiso 1.00 calc . . . H(43) H 0.5495 0.1184 0.5955 0.0706 Uiso 1.00 calc . . . H(44) H 0.4884 -0.0010 0.5410 0.0610 Uiso 1.00 calc . . . H(45) H 0.3477 0.0529 0.4969 0.0500 Uiso 1.00 calc . . . H(46) H 0.4105 0.3566 0.4801 0.0490 Uiso 1.00 calc . . . H(47) H 0.4666 0.5300 0.4546 0.0723 Uiso 1.00 calc . . . H(48) H 0.3607 0.6839 0.4352 0.0756 Uiso 1.00 calc . . . H(49) H 0.1939 0.6587 0.4369 0.0720 Uiso 1.00 calc . . . H(50) H 0.1347 0.4866 0.4629 0.0507 Uiso 1.00 calc . . . H(51) H -0.4270 0.2797 0.4548 0.1028 Uiso 1.00 calc . . . H(52) H -0.3728 0.1662 0.4448 0.1028 Uiso 1.00 calc . . . H(53) H -0.3589 0.2156 0.4892 0.1028 Uiso 1.00 calc . . . H(54) H -0.2422 0.3987 0.4032 0.1015 Uiso 1.00 calc . . . H(55) H -0.2945 0.2819 0.3894 0.1015 Uiso 1.00 calc . . . H(56) H -0.3550 0.3891 0.4006 0.1015 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0318(1) 0.0288(1) 0.0287(1) 0.0000(1) -0.00104(9) 0.0002(1) Ir(2) 0.0321(1) 0.0292(1) 0.0275(1) -0.0035(1) -0.00061(9) 0.0016(1) Cl(1) 0.058(1) 0.038(1) 0.059(1) 0.0160(9) -0.0085(9) -0.0010(8) Cl(2) 0.065(1) 0.0386(10) 0.045(1) -0.0113(9) -0.0084(9) 0.0128(8) S(1) 0.0340(8) 0.0289(8) 0.0295(8) -0.0016(6) 0.0010(6) 0.0025(6) S(2) 0.0341(8) 0.0305(8) 0.0313(8) -0.0030(7) 0.0004(6) 0.0013(7) P(1) 0.0362(9) 0.0337(9) 0.0278(8) -0.0024(7) -0.0014(7) 0.0009(7) P(2) 0.0341(9) 0.0339(9) 0.0296(8) -0.0071(7) 0.0006(7) -0.0002(7) O(1) 0.075(5) 0.174(8) 0.081(5) 0.042(5) 0.026(4) 0.041(5) N(1) 0.038(3) 0.039(3) 0.038(3) -0.004(3) -0.001(2) -0.004(3) N(2) 0.038(3) 0.040(3) 0.038(3) -0.006(3) 0.006(2) -0.008(3) C(1) 0.035(3) 0.032(4) 0.032(3) -0.003(3) 0.002(3) -0.004(3) C(2) 0.042(4) 0.035(4) 0.038(4) -0.005(3) 0.004(3) 0.005(3) C(3) 0.051(5) 0.062(5) 0.045(4) 0.001(4) 0.019(4) 0.007(4) C(4) 0.064(6) 0.083(7) 0.059(5) 0.015(5) 0.034(4) 0.007(5) C(5) 0.060(5) 0.059(6) 0.072(6) 0.023(4) 0.015(4) 0.002(5) C(6) 0.041(4) 0.041(4) 0.042(4) 0.002(3) 0.006(3) -0.004(3) C(7) 0.039(4) 0.032(3) 0.034(3) -0.004(3) 0.002(3) 0.004(3) C(8) 0.055(5) 0.038(4) 0.058(5) 0.008(4) 0.001(4) 0.001(4) C(9) 0.033(3) 0.036(4) 0.030(3) -0.009(3) 0.003(3) -0.002(3) C(10) 0.033(3) 0.041(4) 0.038(4) -0.005(3) 0.002(3) 0.003(3) C(11) 0.040(4) 0.067(5) 0.057(5) 0.005(4) 0.012(4) 0.002(4) C(12) 0.055(5) 0.090(7) 0.062(6) -0.001(5) 0.021(4) 0.013(5) C(13) 0.054(5) 0.065(6) 0.058(5) -0.017(4) 0.014(4) 0.016(4) C(14) 0.052(4) 0.042(4) 0.037(4) -0.010(3) 0.003(3) 0.004(3) C(15) 0.033(3) 0.030(3) 0.039(4) 0.000(3) 0.000(3) -0.006(3) C(16) 0.063(5) 0.045(4) 0.050(4) -0.005(4) -0.001(4) 0.018(4) C(17) 0.035(3) 0.034(4) 0.032(3) -0.003(3) 0.003(3) -0.003(3) C(18) 0.046(4) 0.042(4) 0.038(4) 0.000(3) 0.005(3) 0.000(3) C(19) 0.071(5) 0.045(4) 0.044(4) -0.013(4) 0.024(4) -0.002(4) C(20) 0.045(4) 0.048(5) 0.063(5) -0.002(4) 0.010(4) -0.003(4) C(21) 0.038(4) 0.057(5) 0.067(5) 0.005(4) 0.003(4) -0.003(4) C(22) 0.046(4) 0.052(5) 0.043(4) 0.009(4) 0.004(3) 0.006(3) C(23) 0.041(4) 0.045(4) 0.032(4) 0.000(3) 0.002(3) 0.002(3) C(24) 0.060(5) 0.046(4) 0.035(4) -0.009(4) 0.002(3) -0.003(3) C(25) 0.066(6) 0.077(6) 0.042(4) -0.005(5) -0.006(4) -0.011(4) C(26) 0.077(6) 0.076(7) 0.037(4) -0.002(5) -0.004(4) 0.006(4) C(27) 0.075(6) 0.068(6) 0.054(5) -0.004(5) -0.001(4) 0.024(5) C(28) 0.058(5) 0.054(5) 0.038(4) -0.004(4) -0.003(3) 0.003(4) C(29) 0.042(4) 0.036(4) 0.038(4) 0.002(3) -0.009(3) -0.004(3) C(30) 0.053(5) 0.045(5) 0.055(5) -0.006(4) 0.004(4) -0.007(4) C(31) 0.060(5) 0.058(6) 0.071(6) 0.010(4) 0.008(4) -0.020(5) C(32) 0.075(6) 0.043(5) 0.063(6) 0.023(4) -0.014(5) -0.009(4) C(33) 0.076(6) 0.047(5) 0.060(5) 0.003(4) -0.001(5) 0.002(4) C(34) 0.065(5) 0.041(4) 0.056(5) 0.005(4) 0.015(4) 0.001(4) C(35) 0.037(4) 0.043(4) 0.033(3) -0.005(3) 0.002(3) -0.001(3) C(36) 0.056(5) 0.044(4) 0.038(4) -0.013(4) 0.009(3) -0.004(3) C(37) 0.053(5) 0.073(6) 0.046(4) -0.026(4) 0.007(4) 0.003(4) C(38) 0.051(5) 0.079(6) 0.044(4) -0.007(4) 0.011(4) -0.010(4) C(39) 0.068(6) 0.046(5) 0.070(6) -0.004(4) 0.023(5) -0.016(4) C(40) 0.058(5) 0.048(5) 0.053(5) -0.007(4) 0.019(4) -0.007(4) C(41) 0.036(4) 0.055(5) 0.031(3) -0.012(3) 0.001(3) 0.000(3) C(42) 0.048(4) 0.049(5) 0.033(4) -0.010(3) -0.003(3) -0.004(3) C(43) 0.052(5) 0.076(6) 0.042(4) -0.020(5) -0.007(4) 0.007(4) C(44) 0.032(4) 0.086(7) 0.055(5) -0.008(4) -0.009(3) 0.023(5) C(45) 0.047(4) 0.055(5) 0.051(5) -0.001(4) 0.009(4) 0.010(4) C(46) 0.040(4) 0.045(4) 0.038(4) -0.010(3) 0.002(3) 0.007(3) C(47) 0.037(4) 0.038(4) 0.035(3) -0.011(3) 0.001(3) -0.001(3) C(48) 0.031(3) 0.044(4) 0.047(4) -0.010(3) 0.006(3) 0.007(3) C(49) 0.045(4) 0.076(6) 0.059(5) -0.017(4) 0.003(4) 0.016(5) C(50) 0.059(5) 0.063(6) 0.063(5) -0.025(4) -0.009(4) 0.025(4) C(51) 0.063(5) 0.045(5) 0.065(5) -0.011(4) -0.018(4) 0.018(4) C(52) 0.041(4) 0.038(4) 0.046(4) -0.007(3) 0.000(3) 0.001(3) C(53) 0.088(8) 0.084(8) 0.081(7) -0.006(6) 0.001(6) -0.009(6) C(54) 0.063(6) 0.095(8) 0.078(7) -0.011(6) 0.004(5) 0.020(6) C(55) 0.092(8) 0.079(7) 0.074(7) -0.010(6) -0.019(6) 0.010(6) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) Cl(1) 2.411(2) . . yes Ir(1) S(1) 2.280(2) . . yes Ir(1) S(2) 2.423(2) . . yes Ir(1) P(1) 2.279(2) . . yes Ir(1) N(1) 2.253(6) . . yes Ir(1) C(7) 2.059(7) . . yes Ir(2) Cl(2) 2.427(2) . . yes Ir(2) S(1) 2.439(2) . . yes Ir(2) S(2) 2.285(2) . . yes Ir(2) P(2) 2.274(2) . . yes Ir(2) N(2) 2.269(6) . . yes Ir(2) C(15) 2.086(7) . . yes S(1) C(1) 1.776(6) . . yes S(2) C(9) 1.774(6) . . yes P(1) C(17) 1.827(7) . . yes P(1) C(23) 1.838(7) . . yes P(1) C(29) 1.831(7) . . yes P(2) C(35) 1.832(7) . . yes P(2) C(41) 1.845(7) . . yes P(2) C(47) 1.813(7) . . yes O(1) C(54) 1.41(1) . . yes N(1) N(2) 1.458(7) . . yes N(1) H(17) 0.950 . . no N(1) H(18) 0.950 . . no N(2) H(19) 0.950 . . no N(2) H(20) 0.950 . . no C(1) C(2) 1.399(9) . . yes C(1) C(6) 1.381(9) . . yes C(2) C(3) 1.387(9) . . yes C(2) C(7) 1.527(9) . . yes C(3) C(4) 1.38(1) . . yes C(3) H(1) 0.950 . . no C(4) C(5) 1.38(1) . . yes C(4) H(2) 0.950 . . no C(5) C(6) 1.38(1) . . yes C(5) H(3) 0.950 . . no C(6) C(8) 1.509(10) . . yes C(7) H(4) 0.950 . . no C(7) H(5) 0.950 . . no C(8) H(6) 0.950 . . no C(8) H(7) 0.950 . . no C(8) H(8) 0.950 . . no C(9) C(10) 1.393(9) . . yes C(9) C(14) 1.407(9) . . yes C(10) C(11) 1.391(9) . . yes C(10) C(15) 1.508(9) . . yes C(11) C(12) 1.37(1) . . yes C(11) H(9) 0.950 . . no C(12) C(13) 1.37(1) . . yes C(12) H(10) 0.950 . . no C(13) C(14) 1.386(10) . . yes C(13) H(11) 0.950 . . no C(14) C(16) 1.49(1) . . yes C(15) H(12) 0.950 . . no C(15) H(13) 0.950 . . no C(16) H(14) 0.950 . . no C(16) H(15) 0.950 . . no C(16) H(16) 0.950 . . no C(17) C(18) 1.387(9) . . yes C(17) C(22) 1.401(9) . . yes C(18) C(19) 1.373(10) . . yes C(18) H(21) 0.950 . . no C(19) C(20) 1.38(1) . . yes C(19) H(22) 0.950 . . no C(20) C(21) 1.37(1) . . yes C(20) H(23) 0.950 . . no C(21) C(22) 1.38(1) . . yes C(21) H(24) 0.950 . . no C(22) H(25) 0.950 . . no C(23) C(24) 1.379(9) . . yes C(23) C(28) 1.397(10) . . yes C(24) C(25) 1.374(10) . . yes C(24) H(26) 0.950 . . no C(25) C(26) 1.38(1) . . yes C(25) H(27) 0.950 . . no C(26) C(27) 1.38(1) . . yes C(26) H(28) 0.950 . . no C(27) C(28) 1.39(1) . . yes C(27) H(29) 0.950 . . no C(28) H(30) 0.950 . . no C(29) C(30) 1.393(10) . . yes C(29) C(34) 1.375(10) . . yes C(30) C(31) 1.39(1) . . yes C(30) H(31) 0.950 . . no C(31) C(32) 1.36(1) . . yes C(31) H(32) 0.950 . . no C(32) C(33) 1.37(1) . . yes C(32) H(33) 0.950 . . no C(33) C(34) 1.39(1) . . yes C(33) H(34) 0.950 . . no C(34) H(35) 0.950 . . no C(35) C(36) 1.383(9) . . yes C(35) C(40) 1.384(10) . . yes C(36) C(37) 1.38(1) . . yes C(36) H(36) 0.950 . . no C(37) C(38) 1.35(1) . . yes C(37) H(37) 0.950 . . no C(38) C(39) 1.37(1) . . yes C(38) H(38) 0.950 . . no C(39) C(40) 1.39(1) . . yes C(39) H(39) 0.950 . . no C(40) H(40) 0.950 . . no C(41) C(42) 1.392(9) . . yes C(41) C(46) 1.382(10) . . yes C(42) C(43) 1.393(10) . . yes C(42) H(41) 0.950 . . no C(43) C(44) 1.37(1) . . yes C(43) H(42) 0.950 . . no C(44) C(45) 1.37(1) . . yes C(44) H(43) 0.950 . . no C(45) C(46) 1.395(9) . . yes C(45) H(44) 0.950 . . no C(46) H(45) 0.950 . . no C(47) C(48) 1.388(9) . . yes C(47) C(52) 1.401(9) . . yes C(48) C(49) 1.381(10) . . yes C(48) H(46) 0.950 . . no C(49) C(50) 1.37(1) . . yes C(49) H(47) 0.950 . . no C(50) C(51) 1.38(1) . . yes C(50) H(48) 0.950 . . no C(51) C(52) 1.387(10) . . yes C(51) H(49) 0.950 . . no C(52) H(50) 0.950 . . no C(53) C(54) 1.49(1) . . yes C(53) H(51) 0.950 . . no C(53) H(52) 0.950 . . no C(53) H(53) 0.950 . . no C(54) C(55) 1.51(1) . . yes C(55) H(54) 0.950 . . no C(55) H(55) 0.950 . . no C(55) H(56) 0.950 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ir(1) S(1) 170.32(6) . . . yes Cl(1) Ir(1) S(2) 88.46(6) . . . yes Cl(1) Ir(1) P(1) 94.36(7) . . . yes Cl(1) Ir(1) N(1) 84.3(2) . . . yes Cl(1) Ir(1) C(7) 98.6(2) . . . yes S(1) Ir(1) S(2) 83.72(6) . . . yes S(1) Ir(1) P(1) 93.19(6) . . . yes S(1) Ir(1) N(1) 88.4(1) . . . yes S(1) Ir(1) C(7) 87.3(2) . . . yes S(2) Ir(1) P(1) 176.09(6) . . . yes S(2) Ir(1) N(1) 77.3(1) . . . yes S(2) Ir(1) C(7) 91.2(2) . . . yes P(1) Ir(1) N(1) 100.3(1) . . . yes P(1) Ir(1) C(7) 91.1(2) . . . yes N(1) Ir(1) C(7) 168.0(2) . . . yes Cl(2) Ir(2) S(1) 88.89(6) . . . yes Cl(2) Ir(2) S(2) 169.97(6) . . . yes Cl(2) Ir(2) P(2) 93.62(6) . . . yes Cl(2) Ir(2) N(2) 85.9(2) . . . yes Cl(2) Ir(2) C(15) 100.0(2) . . . yes S(1) Ir(2) S(2) 83.26(5) . . . yes S(1) Ir(2) P(2) 177.49(6) . . . yes S(1) Ir(2) N(2) 79.3(1) . . . yes S(1) Ir(2) C(15) 90.9(2) . . . yes S(2) Ir(2) P(2) 94.27(6) . . . yes S(2) Ir(2) N(2) 86.5(2) . . . yes S(2) Ir(2) C(15) 86.4(2) . . . yes P(2) Ir(2) N(2) 101.0(1) . . . yes P(2) Ir(2) C(15) 88.6(2) . . . yes N(2) Ir(2) C(15) 168.4(2) . . . yes Ir(1) S(1) Ir(2) 91.29(6) . . . yes Ir(1) S(1) C(1) 101.1(2) . . . yes Ir(2) S(1) C(1) 112.9(2) . . . yes Ir(1) S(2) Ir(2) 91.57(6) . . . yes Ir(1) S(2) C(9) 114.1(2) . . . yes Ir(2) S(2) C(9) 101.3(2) . . . yes Ir(1) P(1) C(17) 112.0(2) . . . yes Ir(1) P(1) C(23) 120.3(2) . . . yes Ir(1) P(1) C(29) 115.4(2) . . . yes C(17) P(1) C(23) 103.6(3) . . . yes C(17) P(1) C(29) 104.5(3) . . . yes C(23) P(1) C(29) 98.9(3) . . . yes Ir(2) P(2) C(35) 117.6(2) . . . yes Ir(2) P(2) C(41) 118.9(2) . . . yes Ir(2) P(2) C(47) 112.0(2) . . . yes C(35) P(2) C(41) 99.8(3) . . . yes C(35) P(2) C(47) 105.9(3) . . . yes C(41) P(2) C(47) 100.5(3) . . . yes Ir(1) N(1) N(2) 113.8(4) . . . yes Ir(1) N(1) H(17) 108.4 . . . no Ir(1) N(1) H(18) 108.4 . . . no N(2) N(1) H(17) 108.4 . . . no N(2) N(1) H(18) 108.4 . . . no H(17) N(1) H(18) 109.5 . . . no Ir(2) N(2) N(1) 112.2(4) . . . yes Ir(2) N(2) H(19) 108.8 . . . no Ir(2) N(2) H(20) 108.8 . . . no N(1) N(2) H(19) 108.8 . . . no N(1) N(2) H(20) 108.8 . . . no H(19) N(2) H(20) 109.5 . . . no S(1) C(1) C(2) 117.0(5) . . . yes S(1) C(1) C(6) 120.3(5) . . . yes C(2) C(1) C(6) 122.4(6) . . . yes C(1) C(2) C(3) 117.1(7) . . . yes C(1) C(2) C(7) 120.6(6) . . . yes C(3) C(2) C(7) 122.1(6) . . . yes C(2) C(3) C(4) 121.1(7) . . . yes C(2) C(3) H(1) 119.4 . . . no C(4) C(3) H(1) 119.4 . . . no C(3) C(4) C(5) 120.2(7) . . . yes C(3) C(4) H(2) 119.9 . . . no C(5) C(4) H(2) 119.9 . . . no C(4) C(5) C(6) 120.4(7) . . . yes C(4) C(5) H(3) 119.8 . . . no C(6) C(5) H(3) 119.8 . . . no C(1) C(6) C(5) 118.6(7) . . . yes C(1) C(6) C(8) 121.1(6) . . . yes C(5) C(6) C(8) 120.1(7) . . . yes Ir(1) C(7) C(2) 113.9(4) . . . yes Ir(1) C(7) H(4) 108.4 . . . no Ir(1) C(7) H(5) 108.4 . . . no C(2) C(7) H(4) 108.4 . . . no C(2) C(7) H(5) 108.4 . . . no H(4) C(7) H(5) 109.5 . . . no C(6) C(8) H(6) 109.5 . . . no C(6) C(8) H(7) 109.5 . . . no C(6) C(8) H(8) 109.5 . . . no H(6) C(8) H(7) 109.5 . . . no H(6) C(8) H(8) 109.5 . . . no H(7) C(8) H(8) 109.5 . . . no S(2) C(9) C(10) 117.3(5) . . . yes S(2) C(9) C(14) 119.8(5) . . . yes C(10) C(9) C(14) 122.9(6) . . . yes C(9) C(10) C(11) 117.4(6) . . . yes C(9) C(10) C(15) 120.9(6) . . . yes C(11) C(10) C(15) 121.6(6) . . . yes C(10) C(11) C(12) 120.9(7) . . . yes C(10) C(11) H(9) 119.5 . . . no C(12) C(11) H(9) 119.5 . . . no C(11) C(12) C(13) 120.6(7) . . . yes C(11) C(12) H(10) 119.7 . . . no C(13) C(12) H(10) 119.7 . . . no C(12) C(13) C(14) 121.4(7) . . . yes C(12) C(13) H(11) 119.3 . . . no C(14) C(13) H(11) 119.3 . . . no C(9) C(14) C(13) 116.8(7) . . . yes C(9) C(14) C(16) 121.7(6) . . . yes C(13) C(14) C(16) 121.5(7) . . . yes Ir(2) C(15) C(10) 114.0(4) . . . yes Ir(2) C(15) H(12) 108.3 . . . no Ir(2) C(15) H(13) 108.3 . . . no C(10) C(15) H(12) 108.3 . . . no C(10) C(15) H(13) 108.3 . . . no H(12) C(15) H(13) 109.5 . . . no C(14) C(16) H(14) 109.5 . . . no C(14) C(16) H(15) 109.5 . . . no C(14) C(16) H(16) 109.5 . . . no H(14) C(16) H(15) 109.5 . . . no H(14) C(16) H(16) 109.5 . . . no H(15) C(16) H(16) 109.5 . . . no P(1) C(17) C(18) 120.2(5) . . . yes P(1) C(17) C(22) 122.1(5) . . . yes C(18) C(17) C(22) 117.6(6) . . . yes C(17) C(18) C(19) 121.6(7) . . . yes C(17) C(18) H(21) 119.2 . . . no C(19) C(18) H(21) 119.2 . . . no C(18) C(19) C(20) 119.9(7) . . . yes C(18) C(19) H(22) 120.1 . . . no C(20) C(19) H(22) 120.1 . . . no C(19) C(20) C(21) 120.0(7) . . . yes C(19) C(20) H(23) 120.0 . . . no C(21) C(20) H(23) 120.0 . . . no C(20) C(21) C(22) 120.3(7) . . . yes C(20) C(21) H(24) 119.9 . . . no C(22) C(21) H(24) 119.9 . . . no C(17) C(22) C(21) 120.6(7) . . . yes C(17) C(22) H(25) 119.7 . . . no C(21) C(22) H(25) 119.7 . . . no P(1) C(23) C(24) 119.3(5) . . . yes P(1) C(23) C(28) 120.8(5) . . . yes C(24) C(23) C(28) 119.9(6) . . . yes C(23) C(24) C(25) 120.8(7) . . . yes C(23) C(24) H(26) 119.6 . . . no C(25) C(24) H(26) 119.6 . . . no C(24) C(25) C(26) 119.7(8) . . . yes C(24) C(25) H(27) 120.2 . . . no C(26) C(25) H(27) 120.2 . . . no C(25) C(26) C(27) 120.4(7) . . . yes C(25) C(26) H(28) 119.8 . . . no C(27) C(26) H(28) 119.8 . . . no C(26) C(27) C(28) 120.4(8) . . . yes C(26) C(27) H(29) 119.8 . . . no C(28) C(27) H(29) 119.8 . . . no C(23) C(28) C(27) 118.9(7) . . . yes C(23) C(28) H(30) 120.6 . . . no C(27) C(28) H(30) 120.6 . . . no P(1) C(29) C(30) 116.8(6) . . . yes P(1) C(29) C(34) 125.7(6) . . . yes C(30) C(29) C(34) 117.5(7) . . . yes C(29) C(30) C(31) 120.9(7) . . . yes C(29) C(30) H(31) 119.5 . . . no C(31) C(30) H(31) 119.5 . . . no C(30) C(31) C(32) 119.7(8) . . . yes C(30) C(31) H(32) 120.2 . . . no C(32) C(31) H(32) 120.2 . . . no C(31) C(32) C(33) 120.7(8) . . . yes C(31) C(32) H(33) 119.7 . . . no C(33) C(32) H(33) 119.7 . . . no C(32) C(33) C(34) 119.4(8) . . . yes C(32) C(33) H(34) 120.3 . . . no C(34) C(33) H(34) 120.3 . . . no C(29) C(34) C(33) 121.8(8) . . . yes C(29) C(34) H(35) 119.1 . . . no C(33) C(34) H(35) 119.1 . . . no P(2) C(35) C(36) 118.3(5) . . . yes P(2) C(35) C(40) 123.6(5) . . . yes C(36) C(35) C(40) 117.8(6) . . . yes C(35) C(36) C(37) 121.1(7) . . . yes C(35) C(36) H(36) 119.5 . . . no C(37) C(36) H(36) 119.5 . . . no C(36) C(37) C(38) 120.4(7) . . . yes C(36) C(37) H(37) 119.8 . . . no C(38) C(37) H(37) 119.8 . . . no C(37) C(38) C(39) 120.0(7) . . . yes C(37) C(38) H(38) 120.0 . . . no C(39) C(38) H(38) 120.0 . . . no C(38) C(39) C(40) 120.0(7) . . . yes C(38) C(39) H(39) 120.0 . . . no C(40) C(39) H(39) 120.0 . . . no C(35) C(40) C(39) 120.6(7) . . . yes C(35) C(40) H(40) 119.7 . . . no C(39) C(40) H(40) 119.7 . . . no P(2) C(41) C(42) 118.2(6) . . . yes P(2) C(41) C(46) 122.4(5) . . . yes C(42) C(41) C(46) 119.4(6) . . . yes C(41) C(42) C(43) 119.4(7) . . . yes C(41) C(42) H(41) 120.3 . . . no C(43) C(42) H(41) 120.3 . . . no C(42) C(43) C(44) 121.1(7) . . . yes C(42) C(43) H(42) 119.5 . . . no C(44) C(43) H(42) 119.5 . . . no C(43) C(44) C(45) 119.5(7) . . . yes C(43) C(44) H(43) 120.2 . . . no C(45) C(44) H(43) 120.2 . . . no C(44) C(45) C(46) 120.8(8) . . . yes C(44) C(45) H(44) 119.6 . . . no C(46) C(45) H(44) 119.6 . . . no C(41) C(46) C(45) 119.9(7) . . . yes C(41) C(46) H(45) 120.1 . . . no C(45) C(46) H(45) 120.1 . . . no P(2) C(47) C(48) 120.3(5) . . . yes P(2) C(47) C(52) 120.8(5) . . . yes C(48) C(47) C(52) 118.5(6) . . . yes C(47) C(48) C(49) 120.4(7) . . . yes C(47) C(48) H(46) 119.8 . . . no C(49) C(48) H(46) 119.8 . . . no C(48) C(49) C(50) 121.3(7) . . . yes C(48) C(49) H(47) 119.4 . . . no C(50) C(49) H(47) 119.4 . . . no C(49) C(50) C(51) 118.9(7) . . . yes C(49) C(50) H(48) 120.5 . . . no C(51) C(50) H(48) 120.5 . . . no C(50) C(51) C(52) 121.0(7) . . . yes C(50) C(51) H(49) 119.5 . . . no C(52) C(51) H(49) 119.5 . . . no C(47) C(52) C(51) 119.8(7) . . . yes C(47) C(52) H(50) 120.1 . . . no C(51) C(52) H(50) 120.1 . . . no C(54) C(53) H(51) 109.5 . . . no C(54) C(53) H(52) 109.5 . . . no C(54) C(53) H(53) 109.5 . . . no H(51) C(53) H(52) 109.5 . . . no H(51) C(53) H(53) 109.5 . . . no H(52) C(53) H(53) 109.5 . . . no O(1) C(54) C(53) 111.7(9) . . . yes O(1) C(54) C(55) 107.4(9) . . . yes C(53) C(54) C(55) 113.0(9) . . . yes C(54) C(55) H(54) 109.5 . . . no C(54) C(55) H(55) 109.5 . . . no C(54) C(55) H(56) 109.5 . . . no H(54) C(55) H(55) 109.4 . . . no H(54) C(55) H(56) 109.5 . . . no H(55) C(55) H(56) 109.5 . . . no #------------------------------------------------------------------------------ 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 Ir(1) S(1) Ir(2) Cl(2) 149.22(7) . . . . yes Ir(1) S(1) Ir(2) S(2) -24.53(6) . . . . yes Ir(1) S(1) Ir(2) P(2) -34(1) . . . . yes Ir(1) S(1) Ir(2) N(2) 63.2(2) . . . . yes Ir(1) S(1) Ir(2) C(15) -110.8(2) . . . . yes Ir(1) S(1) C(1) C(2) 0.7(5) . . . . yes Ir(1) S(1) C(1) C(6) -174.0(5) . . . . yes Ir(1) S(2) Ir(2) Cl(2) -15.6(4) . . . . yes Ir(1) S(2) Ir(2) S(1) 23.00(5) . . . . yes Ir(1) S(2) Ir(2) P(2) -157.43(6) . . . . yes Ir(1) S(2) Ir(2) N(2) -56.6(1) . . . . yes Ir(1) S(2) Ir(2) C(15) 114.3(2) . . . . yes Ir(1) S(2) C(9) C(10) -95.8(5) . . . . yes Ir(1) S(2) C(9) C(14) 87.8(5) . . . . yes Ir(1) P(1) C(17) C(18) -62.5(6) . . . . yes Ir(1) P(1) C(17) C(22) 114.5(6) . . . . yes Ir(1) P(1) C(23) C(24) 167.8(5) . . . . yes Ir(1) P(1) C(23) C(28) -11.9(7) . . . . yes Ir(1) P(1) C(29) C(30) -70.7(6) . . . . yes Ir(1) P(1) C(29) C(34) 111.9(6) . . . . yes Ir(1) N(1) N(2) Ir(2) 27.9(5) . . . . yes Ir(1) C(7) C(2) C(1) 3.6(8) . . . . yes Ir(1) C(7) C(2) C(3) 179.3(6) . . . . yes Ir(2) S(1) Ir(1) Cl(1) -13.3(4) . . . . yes Ir(2) S(1) Ir(1) S(2) 23.03(5) . . . . yes Ir(2) S(1) Ir(1) P(1) -154.56(6) . . . . yes Ir(2) S(1) Ir(1) N(1) -54.3(1) . . . . yes Ir(2) S(1) Ir(1) C(7) 114.5(2) . . . . yes Ir(2) S(1) C(1) C(2) -95.5(5) . . . . yes Ir(2) S(1) C(1) C(6) 89.8(5) . . . . yes Ir(2) S(2) Ir(1) Cl(1) 149.61(7) . . . . yes Ir(2) S(2) Ir(1) S(1) -24.68(6) . . . . yes Ir(2) S(2) Ir(1) P(1) 13.4(9) . . . . yes Ir(2) S(2) Ir(1) N(1) 65.1(2) . . . . yes Ir(2) S(2) Ir(1) C(7) -111.8(2) . . . . yes Ir(2) S(2) C(9) C(10) 1.1(5) . . . . yes Ir(2) S(2) C(9) C(14) -175.3(5) . . . . yes Ir(2) P(2) C(35) C(36) 46.3(6) . . . . yes Ir(2) P(2) C(35) C(40) -140.1(6) . . . . yes Ir(2) P(2) C(41) C(42) 178.0(5) . . . . yes Ir(2) P(2) C(41) C(46) -1.2(7) . . . . yes Ir(2) P(2) C(47) C(48) -93.9(6) . . . . yes Ir(2) P(2) C(47) C(52) 78.4(6) . . . . yes Ir(2) C(15) C(10) C(9) 0.4(8) . . . . yes Ir(2) C(15) C(10) C(11) 177.6(6) . . . . yes Cl(1) Ir(1) S(1) C(1) -126.8(4) . . . . yes Cl(1) Ir(1) S(2) C(9) -107.2(2) . . . . yes Cl(1) Ir(1) P(1) C(17) -72.5(2) . . . . yes Cl(1) Ir(1) P(1) C(23) 49.6(3) . . . . yes Cl(1) Ir(1) P(1) C(29) 168.0(3) . . . . yes Cl(1) Ir(1) N(1) N(2) -151.8(4) . . . . yes Cl(1) Ir(1) C(7) C(2) 169.9(4) . . . . yes Cl(2) Ir(2) S(1) C(1) -108.1(2) . . . . yes Cl(2) Ir(2) S(2) C(9) -130.6(4) . . . . yes Cl(2) Ir(2) P(2) C(35) -74.4(3) . . . . yes Cl(2) Ir(2) P(2) C(41) 46.1(3) . . . . yes Cl(2) Ir(2) P(2) C(47) 162.6(2) . . . . yes Cl(2) Ir(2) N(2) N(1) -150.2(4) . . . . yes Cl(2) Ir(2) C(15) C(10) 172.4(4) . . . . yes S(1) Ir(1) S(2) C(9) 78.5(2) . . . . yes S(1) Ir(1) P(1) C(17) 101.5(2) . . . . yes S(1) Ir(1) P(1) C(23) -136.5(3) . . . . yes S(1) Ir(1) P(1) C(29) -18.0(3) . . . . yes S(1) Ir(1) N(1) N(2) 21.9(4) . . . . yes S(1) Ir(1) C(7) C(2) -2.3(4) . . . . yes S(1) Ir(2) S(2) C(9) -91.9(2) . . . . yes S(1) Ir(2) P(2) C(35) 109(1) . . . . yes S(1) Ir(2) P(2) C(41) -130(1) . . . . yes S(1) Ir(2) P(2) C(47) -13(1) . . . . yes S(1) Ir(2) N(2) N(1) -60.6(4) . . . . yes S(1) Ir(2) C(15) C(10) 83.4(4) . . . . yes S(1) C(1) C(2) C(3) -178.7(5) . . . . yes S(1) C(1) C(2) C(7) -2.8(8) . . . . yes S(1) C(1) C(6) C(5) 177.9(6) . . . . yes S(1) C(1) C(6) C(8) 2.8(9) . . . . yes S(2) Ir(1) S(1) C(1) -90.6(2) . . . . yes S(2) Ir(1) P(1) C(17) 63.6(9) . . . . yes S(2) Ir(1) P(1) C(23) -174.3(9) . . . . yes S(2) Ir(1) P(1) C(29) -55.9(9) . . . . yes S(2) Ir(1) N(1) N(2) -62.1(4) . . . . yes S(2) Ir(1) C(7) C(2) 81.3(4) . . . . yes S(2) Ir(2) S(1) C(1) 78.1(2) . . . . yes S(2) Ir(2) P(2) C(35) 99.4(3) . . . . yes S(2) Ir(2) P(2) C(41) -140.1(3) . . . . yes S(2) Ir(2) P(2) C(47) -23.6(2) . . . . yes S(2) Ir(2) N(2) N(1) 23.2(4) . . . . yes S(2) Ir(2) C(15) C(10) 0.2(4) . . . . yes S(2) C(9) C(10) C(11) -178.4(5) . . . . yes S(2) C(9) C(10) C(15) -1.1(8) . . . . yes S(2) C(9) C(14) C(13) 177.7(6) . . . . yes S(2) C(9) C(14) C(16) 0.1(9) . . . . yes P(1) Ir(1) S(1) C(1) 91.8(2) . . . . yes P(1) Ir(1) S(2) C(9) 116.5(9) . . . . yes P(1) Ir(1) N(1) N(2) 114.8(4) . . . . yes P(1) Ir(1) C(7) C(2) -95.5(4) . . . . yes P(1) C(17) C(18) C(19) 179.2(6) . . . . yes P(1) C(17) C(22) C(21) -179.6(6) . . . . yes P(1) C(23) C(24) C(25) -179.4(6) . . . . yes P(1) C(23) C(28) C(27) 178.4(6) . . . . yes P(1) C(29) C(30) C(31) -179.1(6) . . . . yes P(1) C(29) C(34) C(33) 178.4(6) . . . . yes P(2) Ir(2) S(1) C(1) 68(1) . . . . yes P(2) Ir(2) S(2) C(9) 87.6(2) . . . . yes P(2) Ir(2) N(2) N(1) 116.9(4) . . . . yes P(2) Ir(2) C(15) C(10) -94.1(4) . . . . yes P(2) C(35) C(36) C(37) 172.5(6) . . . . yes P(2) C(35) C(40) C(39) -173.3(6) . . . . yes P(2) C(41) C(42) C(43) -177.2(6) . . . . yes P(2) C(41) C(46) C(45) 176.3(5) . . . . yes P(2) C(47) C(48) C(49) 173.3(6) . . . . yes P(2) C(47) C(52) C(51) -172.9(6) . . . . yes N(1) Ir(1) S(1) C(1) -167.9(2) . . . . yes N(1) Ir(1) S(2) C(9) 168.2(3) . . . . yes N(1) Ir(1) P(1) C(17) 12.6(3) . . . . yes N(1) Ir(1) P(1) C(23) 134.6(3) . . . . yes N(1) Ir(1) P(1) C(29) -106.9(3) . . . . yes N(1) Ir(1) C(7) C(2) 66(1) . . . . yes N(1) N(2) Ir(2) C(15) -28(1) . . . . yes N(2) Ir(2) S(1) C(1) 165.8(3) . . . . yes N(2) Ir(2) S(2) C(9) -171.5(2) . . . . yes N(2) Ir(2) P(2) C(35) 12.2(3) . . . . yes N(2) Ir(2) P(2) C(41) 132.6(3) . . . . yes N(2) Ir(2) P(2) C(47) -110.8(3) . . . . yes N(2) Ir(2) C(15) C(10) 52(1) . . . . yes N(2) N(1) Ir(1) C(7) -46(1) . . . . yes C(1) S(1) Ir(1) C(7) 0.9(3) . . . . yes C(1) S(1) Ir(2) C(15) -8.2(3) . . . . yes C(1) C(2) C(3) C(4) 1(1) . . . . yes C(1) C(6) C(5) C(4) 0(1) . . . . yes C(2) C(1) C(6) C(5) 3(1) . . . . yes C(2) C(1) C(6) C(8) -171.6(6) . . . . yes C(2) C(3) C(4) C(5) 2(1) . . . . yes C(3) C(2) C(1) C(6) -4(1) . . . . yes C(3) C(4) C(5) C(6) -2(1) . . . . yes C(4) C(3) C(2) C(7) -174.6(7) . . . . yes C(4) C(5) C(6) C(8) 175.2(8) . . . . yes C(6) C(1) C(2) C(7) 171.8(6) . . . . yes C(7) Ir(1) S(2) C(9) -8.6(3) . . . . yes C(7) Ir(1) P(1) C(17) -171.2(3) . . . . yes C(7) Ir(1) P(1) C(23) -49.2(3) . . . . yes C(7) Ir(1) P(1) C(29) 69.3(3) . . . . yes C(9) S(2) Ir(2) C(15) -0.6(3) . . . . yes C(9) C(10) C(11) C(12) 0(1) . . . . yes C(9) C(14) C(13) C(12) 0(1) . . . . yes C(10) C(9) C(14) C(13) 1(1) . . . . yes C(10) C(9) C(14) C(16) -176.1(6) . . . . yes C(10) C(11) C(12) C(13) 1(1) . . . . yes C(11) C(10) C(9) C(14) -2(1) . . . . yes C(11) C(12) C(13) C(14) -1(1) . . . . yes C(12) C(11) C(10) C(15) -176.5(7) . . . . yes C(12) C(13) C(14) C(16) 178.0(8) . . . . yes C(14) C(9) C(10) C(15) 175.2(6) . . . . yes C(15) Ir(2) P(2) C(35) -174.3(3) . . . . yes C(15) Ir(2) P(2) C(41) -53.9(3) . . . . yes C(15) Ir(2) P(2) C(47) 62.7(3) . . . . yes C(17) P(1) C(23) C(24) -66.1(7) . . . . yes C(17) P(1) C(23) C(28) 114.2(6) . . . . yes C(17) P(1) C(29) C(30) 165.7(5) . . . . yes C(17) P(1) C(29) C(34) -11.6(7) . . . . yes C(17) C(18) C(19) C(20) 0(1) . . . . yes C(17) C(22) C(21) C(20) 1(1) . . . . yes C(18) C(17) P(1) C(23) 166.3(6) . . . . yes C(18) C(17) P(1) C(29) 63.1(6) . . . . yes C(18) C(17) C(22) C(21) -2(1) . . . . yes C(18) C(19) C(20) C(21) 0(1) . . . . yes C(19) C(18) C(17) C(22) 2(1) . . . . yes C(19) C(20) C(21) C(22) 0(1) . . . . yes C(22) C(17) P(1) C(23) -16.7(7) . . . . yes C(22) C(17) P(1) C(29) -119.8(6) . . . . yes C(23) P(1) C(29) C(30) 59.1(6) . . . . yes C(23) P(1) C(29) C(34) -118.3(7) . . . . yes C(23) C(24) C(25) C(26) 0(1) . . . . yes C(23) C(28) C(27) C(26) 1(1) . . . . yes C(24) C(23) P(1) C(29) 41.3(7) . . . . yes C(24) C(23) C(28) C(27) -1(1) . . . . yes C(24) C(25) C(26) C(27) 0(1) . . . . yes C(25) C(24) C(23) C(28) 0(1) . . . . yes C(25) C(26) C(27) C(28) -1(1) . . . . yes C(28) C(23) P(1) C(29) -138.4(6) . . . . yes C(29) C(30) C(31) C(32) 0(1) . . . . yes C(29) C(34) C(33) C(32) 0(1) . . . . yes C(30) C(29) C(34) C(33) 1(1) . . . . yes C(30) C(31) C(32) C(33) 0(1) . . . . yes C(31) C(30) C(29) C(34) -1(1) . . . . yes C(31) C(32) C(33) C(34) 0(1) . . . . yes C(35) P(2) C(41) C(42) -52.8(6) . . . . yes C(35) P(2) C(41) C(46) 128.0(6) . . . . yes C(35) P(2) C(47) C(48) 136.7(6) . . . . yes C(35) P(2) C(47) C(52) -51.0(6) . . . . yes C(35) C(36) C(37) C(38) 0(1) . . . . yes C(35) C(40) C(39) C(38) 1(1) . . . . yes C(36) C(35) P(2) C(41) -83.7(6) . . . . yes C(36) C(35) P(2) C(47) 172.3(5) . . . . yes C(36) C(35) C(40) C(39) 0(1) . . . . yes C(36) C(37) C(38) C(39) 0(1) . . . . yes C(37) C(36) C(35) C(40) -1(1) . . . . yes C(37) C(38) C(39) C(40) -2(1) . . . . yes C(40) C(35) P(2) C(41) 89.9(7) . . . . yes C(40) C(35) P(2) C(47) -14.1(7) . . . . yes C(41) P(2) C(47) C(48) 33.3(6) . . . . yes C(41) P(2) C(47) C(52) -154.4(6) . . . . yes C(41) C(42) C(43) C(44) 0(1) . . . . yes C(41) C(46) C(45) C(44) 1(1) . . . . yes C(42) C(41) P(2) C(47) 55.5(6) . . . . yes C(42) C(41) C(46) C(45) -2(1) . . . . yes C(42) C(43) C(44) C(45) -1(1) . . . . yes C(43) C(42) C(41) C(46) 1(1) . . . . yes C(43) C(44) C(45) C(46) 0(1) . . . . yes C(46) C(41) P(2) C(47) -123.6(6) . . . . yes C(47) C(48) C(49) C(50) 0(1) . . . . yes C(47) C(52) C(51) C(50) -1(1) . . . . yes C(48) C(47) C(52) C(51) 0(1) . . . . yes C(48) C(49) C(50) C(51) -2(1) . . . . yes C(49) C(48) C(47) C(52) 0(1) . . . . yes C(49) C(50) C(51) C(52) 2(1) . . . . yes C(49) C(50) C(51) C(52) 2(1) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(2) O(1) 3.319(8) . 3_556 ? Cl(2) C(37) 3.564(8) . 3_556 ? O(1) N(1) 2.938(9) . . ? O(1) N(2) 3.109(9) . . ? C(8) C(50) 3.58(1) . 1_545 ? C(20) C(44) 3.50(1) . 3_556 ? C(50) C(53) 3.53(1) . 3_566 ? C(51) C(54) 3.51(1) . 3_566 ? #------------------------------------------------------------------------------ loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_site_distance_DH _geom_hbond_site_distance_HA _geom_hbond_site_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N(1) H(17) Cl(1) . . . 0.950 2.868 3.134(5) 97.288 no N(2) H(19) Cl(2) . . . 0.950 2.943 3.202(5) 97.086 no N(1) S(1) 3.159(6) . . . 0.1548 0.3917 -0.0031 97.086 no N(1) S(2) 2.922(6) . . . 0.2425 0.3974 0.0115 97.086 no N(2) S(1) 3.006(6) . . . 0.1141 0.4149 0.0366 97.086 no N(2) S(2) 3.120(6) . . . 0.2016 0.4217 0.0453 97.086 no N(1) H(17) O(1) . . 1_555 0.950 2.707 2.937(9) 94.422 no N(2) H(20) O(1) . . 1_555 0.950 2.632 3.109(9) 111.525 no #------------------------------------------------------------------------------ #===END data_[Ir(SAr)Cl(PPh3)(NH2OH)]2(7a) _database_code_CSD 179462 _audit_creation_date 'Fri Feb 1 21:03:47 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C56 H62 Cl2 Ir2 N2 O3 P2 S2 ' _chemical_formula_moiety '?' _chemical_formula_weight 1392.53 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.606(5) _cell_length_b 11.975(6) _cell_length_c 19.977(7) _cell_angle_alpha 88.04(4) _cell_angle_beta 87.40(3) _cell_angle_gamma 74.64(4) _cell_volume 2673(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.6 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.730 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 5.269 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.676 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 12876 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9999 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 21.38 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold criterion of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 12279 _reflns_number_gt 9653 _reflns_threshold_ criterion 'F^2^>3.0\s(F^2^)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0328 _refine_ls_wR_factor_ref 0.0389 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 9653 _refine_ls_number_parameters 623 _refine_ls_goodness_of_fit_ref 1.516 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.0011 _refine_diff_density_max 1.73 _refine_diff_density_min -1.37 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0062(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.41903(2) -0.02800(2) -0.27984(1) 0.02909(6) Uani 1.00 d . . . Ir(2) Ir 0.37128(2) 0.26899(2) -0.24106(1) 0.02692(6) Uani 1.00 d . . . Cl(1) Cl 0.2770(1) -0.1315(1) -0.30995(10) 0.0557(5) Uani 1.00 d . . . Cl(2) Cl 0.3651(1) 0.1913(1) -0.12187(7) 0.0429(4) Uani 1.00 d . . . S(1) S 0.5352(1) 0.0922(1) -0.25215(6) 0.0287(3) Uani 1.00 d . . . S(2) S 0.2672(1) 0.1561(1) -0.29140(6) 0.0296(3) Uani 1.00 d . . . P(1) P 0.5722(1) -0.1891(1) -0.25987(7) 0.0328(4) Uani 1.00 d . . . P(2) P 0.2046(1) 0.4223(1) -0.22702(7) 0.0311(3) Uani 1.00 d . . . O(1) O 0.1993(4) -0.0071(4) -0.1788(2) 0.057(1) Uani 1.00 d . . . O(2) O 0.5505(4) 0.3233(5) -0.1475(3) 0.071(2) Uani 1.00 d . . . O(3) O 0.8209(6) -0.1091(6) -0.0484(3) 0.095(2) Uani 1.00 d . . . N(1) N 0.3272(4) -0.0354(4) -0.1798(2) 0.040(1) Uani 1.00 d . . . N(2) N 0.4834(4) 0.3661(4) -0.2045(3) 0.042(1) Uani 1.00 d . . . C(1) C 0.6163(4) 0.0985(4) -0.3296(3) 0.032(1) Uani 1.00 d . . . C(2) C 0.5798(5) 0.0509(5) -0.3848(3) 0.036(1) Uani 1.00 d . . . C(3) C 0.6372(6) 0.0608(6) -0.4460(3) 0.053(2) Uani 1.00 d . . . C(4) C 0.7292(7) 0.1147(7) -0.4522(4) 0.063(2) Uani 1.00 d . . . C(5) C 0.7671(6) 0.1547(5) -0.3968(4) 0.053(2) Uani 1.00 d . . . C(6) C 0.7135(5) 0.1476(5) -0.3335(3) 0.041(2) Uani 1.00 d . . . C(7) C 0.4852(5) -0.0141(5) -0.3774(3) 0.036(1) Uani 1.00 d . . . C(8) C 0.7620(6) 0.1853(6) -0.2728(4) 0.057(2) Uani 1.00 d . . . C(9) C 0.2654(5) 0.2133(5) -0.3749(3) 0.035(1) Uani 1.00 d . . . C(10) C 0.3340(5) 0.2912(5) -0.3899(3) 0.036(1) Uani 1.00 d . . . C(11) C 0.3326(6) 0.3380(6) -0.4543(3) 0.053(2) Uani 1.00 d . . . C(12) C 0.2647(7) 0.3098(7) -0.5018(3) 0.066(2) Uani 1.00 d . . . C(13) C 0.1950(6) 0.2370(7) -0.4863(3) 0.057(2) Uani 1.00 d . . . C(14) C 0.1921(5) 0.1855(5) -0.4226(3) 0.047(2) Uani 1.00 d . . . C(15) C 0.4054(5) 0.3247(4) -0.3374(3) 0.034(1) Uani 1.00 d . . . C(16) C 0.1132(6) 0.1067(7) -0.4051(4) 0.067(2) Uani 1.00 d . . . C(17) C 0.7236(5) -0.1685(5) -0.2668(3) 0.036(1) Uani 1.00 d . . . C(18) C 0.7762(5) -0.1645(5) -0.3301(3) 0.046(2) Uani 1.00 d . . . C(19) C 0.8880(5) -0.1479(6) -0.3382(3) 0.053(2) Uani 1.00 d . . . C(20) C 0.9519(6) -0.1350(6) -0.2842(4) 0.061(2) Uani 1.00 d . . . C(21) C 0.9019(6) -0.1398(7) -0.2213(4) 0.066(2) Uani 1.00 d . . . C(22) C 0.7893(5) -0.1582(5) -0.2106(3) 0.045(2) Uani 1.00 d . . . C(23) C 0.5970(5) -0.3197(5) -0.3107(3) 0.037(1) Uani 1.00 d . . . C(24) C 0.6994(6) -0.4082(5) -0.3022(3) 0.051(2) Uani 1.00 d . . . C(25) C 0.7177(7) -0.5104(5) -0.3381(4) 0.058(2) Uani 1.00 d . . . C(26) C 0.6376(7) -0.5218(5) -0.3833(4) 0.058(2) Uani 1.00 d . . . C(27) C 0.5353(6) -0.4327(6) -0.3928(3) 0.054(2) Uani 1.00 d . . . C(28) C 0.5164(5) -0.3318(5) -0.3566(3) 0.046(2) Uani 1.00 d . . . C(29) C 0.5596(5) -0.2446(5) -0.1738(3) 0.036(1) Uani 1.00 d . . . C(30) C 0.5465(5) -0.3552(5) -0.1584(3) 0.044(2) Uani 1.00 d . . . C(31) C 0.5357(6) -0.3906(6) -0.0927(4) 0.059(2) Uani 1.00 d . . . C(32) C 0.5379(6) -0.3184(7) -0.0414(3) 0.060(2) Uani 1.00 d . . . C(33) C 0.5487(6) -0.2081(6) -0.0555(3) 0.057(2) Uani 1.00 d . . . C(34) C 0.5581(6) -0.1708(6) -0.1213(3) 0.049(2) Uani 1.00 d . . . C(35) C 0.1540(5) 0.5037(5) -0.3046(3) 0.036(1) Uani 1.00 d . . . C(36) C 0.0662(6) 0.4768(6) -0.3402(3) 0.052(2) Uani 1.00 d . . . C(37) C 0.0352(6) 0.5295(7) -0.4010(4) 0.066(2) Uani 1.00 d . . . C(38) C 0.0940(7) 0.6066(7) -0.4285(3) 0.065(2) Uani 1.00 d . . . C(39) C 0.1817(6) 0.6338(5) -0.3948(3) 0.055(2) Uani 1.00 d . . . C(40) C 0.2140(5) 0.5806(5) -0.3333(3) 0.043(2) Uani 1.00 d . . . C(41) C 0.2198(5) 0.5296(5) -0.1665(3) 0.035(1) Uani 1.00 d . . . C(42) C 0.1926(6) 0.6481(5) -0.1779(3) 0.047(2) Uani 1.00 d . . . C(43) C 0.1944(6) 0.7228(5) -0.1265(4) 0.056(2) Uani 1.00 d . . . C(44) C 0.2227(6) 0.6788(6) -0.0636(4) 0.058(2) Uani 1.00 d . . . C(45) C 0.2506(7) 0.5614(6) -0.0507(3) 0.062(2) Uani 1.00 d . . . C(46) C 0.2492(6) 0.4882(5) -0.1019(3) 0.048(2) Uani 1.00 d . . . C(47) C 0.0673(5) 0.3928(5) -0.1912(3) 0.038(2) Uani 1.00 d . . . C(48) C 0.0592(5) 0.2828(5) -0.1739(3) 0.045(2) Uani 1.00 d . . . C(49) C -0.0479(6) 0.2653(6) -0.1479(3) 0.056(2) Uani 1.00 d . . . C(50) C -0.1453(6) 0.3589(8) -0.1376(3) 0.062(2) Uani 1.00 d . . . C(51) C -0.1373(6) 0.4686(7) -0.1529(4) 0.065(2) Uani 1.00 d . . . C(52) C -0.0326(6) 0.4857(6) -0.1802(4) 0.055(2) Uani 1.00 d . . . C(53) C 0.720(1) 0.083(1) -0.0695(6) 0.119(5) Uani 1.00 d . . . C(54) C 0.799(1) 0.007(1) -0.0273(6) 0.135(5) Uani 1.00 d . . . C(55) C 0.8912(9) -0.189(1) -0.0065(5) 0.101(4) Uani 1.00 d . . . C(56) C 0.9016(10) -0.3059(10) -0.0281(6) 0.112(4) Uani 1.00 d . . . H(1) H 0.6132 0.0299 -0.4846 0.0631 Uiso 1.00 calc . . . H(2) H 0.7655 0.1237 -0.4949 0.0758 Uiso 1.00 calc . . . H(3) H 0.8323 0.1887 -0.4013 0.0637 Uiso 1.00 calc . . . H(4) H 0.5184 -0.0901 -0.3934 0.0430 Uiso 1.00 calc . . . H(5) H 0.4203 0.0247 -0.4041 0.0430 Uiso 1.00 calc . . . H(6) H 0.7596 0.2651 -0.2777 0.0684 Uiso 1.00 calc . . . H(7) H 0.7149 0.1738 -0.2344 0.0684 Uiso 1.00 calc . . . H(8) H 0.8423 0.1411 -0.2678 0.0684 Uiso 1.00 calc . . . H(9) H 0.3795 0.3905 -0.4656 0.0633 Uiso 1.00 calc . . . H(10) H 0.2663 0.3414 -0.5460 0.0788 Uiso 1.00 calc . . . H(11) H 0.1467 0.2205 -0.5198 0.0688 Uiso 1.00 calc . . . H(12) H 0.3883 0.4068 -0.3378 0.0409 Uiso 1.00 calc . . . H(13) H 0.4877 0.2927 -0.3486 0.0409 Uiso 1.00 calc . . . H(14) H 0.0573 0.1395 -0.3703 0.0808 Uiso 1.00 calc . . . H(15) H 0.0715 0.0975 -0.4435 0.0808 Uiso 1.00 calc . . . H(16) H 0.1608 0.0333 -0.3906 0.0808 Uiso 1.00 calc . . . H(17) H 0.7341 -0.1734 -0.3683 0.0550 Uiso 1.00 calc . . . H(18) H 0.9223 -0.1453 -0.3821 0.0632 Uiso 1.00 calc . . . H(19) H 1.0294 -0.1228 -0.2904 0.0729 Uiso 1.00 calc . . . H(20) H 0.9455 -0.1303 -0.1838 0.0794 Uiso 1.00 calc . . . H(21) H 0.7572 -0.1639 -0.1664 0.0541 Uiso 1.00 calc . . . H(22) H 0.7575 -0.3999 -0.2721 0.0607 Uiso 1.00 calc . . . H(23) H 0.7867 -0.5724 -0.3308 0.0700 Uiso 1.00 calc . . . H(24) H 0.6517 -0.5905 -0.4083 0.0698 Uiso 1.00 calc . . . H(25) H 0.4784 -0.4405 -0.4238 0.0651 Uiso 1.00 calc . . . H(26) H 0.4468 -0.2703 -0.3637 0.0548 Uiso 1.00 calc . . . H(27) H 0.5449 -0.4064 -0.1934 0.0533 Uiso 1.00 calc . . . H(28) H 0.5266 -0.4660 -0.0828 0.0706 Uiso 1.00 calc . . . H(29) H 0.5320 -0.3442 0.0038 0.0720 Uiso 1.00 calc . . . H(30) H 0.5497 -0.1576 -0.0200 0.0683 Uiso 1.00 calc . . . H(31) H 0.5635 -0.0940 -0.1308 0.0589 Uiso 1.00 calc . . . H(32) H 0.0270 0.4214 -0.3224 0.0624 Uiso 1.00 calc . . . H(33) H -0.0274 0.5126 -0.4244 0.0794 Uiso 1.00 calc . . . H(34) H 0.0733 0.6411 -0.4714 0.0776 Uiso 1.00 calc . . . H(35) H 0.2205 0.6889 -0.4134 0.0657 Uiso 1.00 calc . . . H(36) H 0.2776 0.5969 -0.3105 0.0516 Uiso 1.00 calc . . . H(37) H 0.1723 0.6789 -0.2216 0.0559 Uiso 1.00 calc . . . H(38) H 0.1760 0.8041 -0.1350 0.0669 Uiso 1.00 calc . . . H(39) H 0.2231 0.7299 -0.0284 0.0696 Uiso 1.00 calc . . . H(40) H 0.2706 0.5313 -0.0068 0.0740 Uiso 1.00 calc . . . H(41) H 0.2688 0.4070 -0.0930 0.0575 Uiso 1.00 calc . . . H(42) H 0.1271 0.2186 -0.1798 0.0536 Uiso 1.00 calc . . . H(43) H -0.0539 0.1891 -0.1372 0.0669 Uiso 1.00 calc . . . H(44) H -0.2186 0.3469 -0.1198 0.0746 Uiso 1.00 calc . . . H(45) H -0.2040 0.5330 -0.1445 0.0785 Uiso 1.00 calc . . . H(46) H -0.0281 0.5620 -0.1918 0.0657 Uiso 1.00 calc . . . H(47) H 0.7523 0.0777 -0.1141 0.1426 Uiso 1.00 calc . . . H(48) H 0.6456 0.0629 -0.0682 0.1426 Uiso 1.00 calc . . . H(49) H 0.7066 0.1603 -0.0548 0.1426 Uiso 1.00 calc . . . H(50) H 0.7662 0.0128 0.0172 0.1626 Uiso 1.00 calc . . . H(51) H 0.8729 0.0282 -0.0285 0.1626 Uiso 1.00 calc . . . H(52) H 0.9686 -0.1759 -0.0068 0.1212 Uiso 1.00 calc . . . H(53) H 0.8565 -0.1800 0.0377 0.1212 Uiso 1.00 calc . . . H(54) H 0.9503 -0.3598 0.0017 0.1338 Uiso 1.00 calc . . . H(55) H 0.8243 -0.3190 -0.0280 0.1338 Uiso 1.00 calc . . . H(56) H 0.9368 -0.3152 -0.0721 0.1338 Uiso 1.00 calc . . . H(57) H 0.3550 -0.1121 -0.1621 0.0486 Uiso 1.00 calc . . . H(58) H 0.3495 0.0171 -0.1517 0.0486 Uiso 1.00 calc . . . H(59) H 0.5387 0.3730 -0.2399 0.0509 Uiso 1.00 calc . . . H(60) H 0.4338 0.4406 -0.1940 0.0509 Uiso 1.00 calc . . . H(61) H 0.1844 -0.0249 -0.2248 0.0546 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0257(1) 0.0271(1) 0.0345(1) -0.00680(8) -0.00050(8) -0.00421(8) Ir(2) 0.0243(1) 0.0265(1) 0.0294(1) -0.00524(8) -0.00139(7) -0.00316(8) Cl(1) 0.0367(8) 0.0464(9) 0.090(1) -0.0181(7) -0.0006(8) -0.0228(8) Cl(2) 0.0507(8) 0.0418(8) 0.0334(7) -0.0073(6) -0.0006(6) -0.0015(6) S(1) 0.0255(6) 0.0287(6) 0.0318(7) -0.0062(5) -0.0023(5) -0.0047(5) S(2) 0.0258(6) 0.0325(7) 0.0307(7) -0.0076(5) -0.0017(5) -0.0032(5) P(1) 0.0311(7) 0.0300(7) 0.0359(8) -0.0052(6) -0.0022(6) -0.0035(6) P(2) 0.0269(7) 0.0290(7) 0.0349(7) -0.0028(5) -0.0007(5) -0.0031(5) O(1) 0.039(2) 0.059(3) 0.068(3) -0.010(2) 0.018(2) 0.005(2) O(2) 0.058(3) 0.085(4) 0.070(3) -0.017(3) -0.029(3) -0.008(3) O(3) 0.115(5) 0.105(5) 0.068(4) -0.030(4) -0.022(4) 0.008(4) N(1) 0.037(3) 0.037(3) 0.046(3) -0.009(2) 0.010(2) -0.001(2) N(2) 0.035(3) 0.040(3) 0.055(3) -0.012(2) -0.007(2) -0.009(2) C(1) 0.025(2) 0.033(3) 0.036(3) -0.004(2) 0.006(2) -0.005(2) C(2) 0.032(3) 0.031(3) 0.039(3) -0.002(2) 0.006(2) 0.000(2) C(3) 0.062(4) 0.058(4) 0.037(3) -0.014(3) 0.002(3) -0.008(3) C(4) 0.067(5) 0.071(5) 0.051(4) -0.021(4) 0.028(4) -0.004(4) C(5) 0.044(4) 0.043(4) 0.071(5) -0.014(3) 0.019(3) -0.002(3) C(6) 0.033(3) 0.036(3) 0.053(4) -0.006(2) 0.002(3) -0.002(3) C(7) 0.036(3) 0.036(3) 0.033(3) -0.003(2) 0.000(2) -0.009(2) C(8) 0.042(4) 0.063(4) 0.073(5) -0.025(3) -0.002(3) -0.008(4) C(9) 0.029(3) 0.039(3) 0.031(3) 0.000(2) -0.002(2) -0.009(2) C(10) 0.033(3) 0.039(3) 0.030(3) 0.000(2) 0.001(2) -0.002(2) C(11) 0.064(4) 0.052(4) 0.039(4) -0.011(3) 0.002(3) 0.009(3) C(12) 0.085(6) 0.076(5) 0.032(4) -0.014(4) -0.004(3) 0.005(3) C(13) 0.054(4) 0.073(5) 0.036(4) 0.002(4) -0.016(3) -0.007(3) C(14) 0.035(3) 0.055(4) 0.043(3) 0.003(3) -0.009(3) -0.015(3) C(15) 0.033(3) 0.027(3) 0.040(3) -0.005(2) 0.002(2) -0.002(2) C(16) 0.047(4) 0.100(6) 0.062(5) -0.028(4) -0.014(3) -0.014(4) C(17) 0.032(3) 0.032(3) 0.043(3) -0.007(2) -0.002(2) -0.003(2) C(18) 0.040(3) 0.049(4) 0.046(4) -0.006(3) 0.000(3) -0.004(3) C(19) 0.036(3) 0.058(4) 0.061(4) -0.009(3) 0.013(3) -0.010(3) C(20) 0.032(3) 0.070(5) 0.082(5) -0.014(3) -0.005(3) -0.010(4) C(21) 0.040(4) 0.091(6) 0.069(5) -0.017(4) -0.011(3) -0.013(4) C(22) 0.046(4) 0.046(3) 0.046(4) -0.015(3) -0.008(3) -0.010(3) C(23) 0.042(3) 0.032(3) 0.035(3) -0.008(2) 0.005(2) 0.000(2) C(24) 0.053(4) 0.039(3) 0.056(4) -0.004(3) -0.006(3) -0.002(3) C(25) 0.065(5) 0.032(3) 0.070(5) 0.001(3) 0.010(4) -0.007(3) C(26) 0.067(5) 0.037(3) 0.074(5) -0.022(3) 0.023(4) -0.021(3) C(27) 0.053(4) 0.052(4) 0.063(4) -0.021(3) 0.010(3) -0.025(3) C(28) 0.043(3) 0.040(3) 0.056(4) -0.013(3) -0.001(3) -0.012(3) C(29) 0.031(3) 0.038(3) 0.036(3) -0.004(2) -0.001(2) 0.002(2) C(30) 0.035(3) 0.046(3) 0.049(4) -0.006(3) -0.001(3) 0.001(3) C(31) 0.050(4) 0.058(4) 0.064(5) -0.010(3) 0.007(3) 0.016(4) C(32) 0.058(4) 0.076(5) 0.043(4) -0.015(4) 0.004(3) 0.011(3) C(33) 0.054(4) 0.072(5) 0.043(4) -0.012(4) 0.000(3) -0.008(3) C(34) 0.050(4) 0.052(4) 0.046(4) -0.014(3) -0.005(3) -0.007(3) C(35) 0.032(3) 0.035(3) 0.036(3) 0.000(2) -0.001(2) -0.002(2) C(36) 0.042(4) 0.056(4) 0.056(4) -0.008(3) -0.003(3) 0.000(3) C(37) 0.048(4) 0.090(6) 0.055(4) -0.005(4) -0.018(3) -0.001(4) C(38) 0.068(5) 0.068(5) 0.044(4) 0.008(4) -0.009(3) 0.007(3) C(39) 0.059(4) 0.042(4) 0.055(4) -0.001(3) 0.003(3) 0.009(3) C(40) 0.046(3) 0.038(3) 0.042(3) -0.007(3) 0.000(3) 0.000(2) C(41) 0.028(3) 0.032(3) 0.042(3) -0.003(2) 0.005(2) -0.007(2) C(42) 0.054(4) 0.031(3) 0.053(4) -0.008(3) -0.002(3) -0.003(3) C(43) 0.060(4) 0.031(3) 0.076(5) -0.012(3) 0.002(4) -0.014(3) C(44) 0.054(4) 0.053(4) 0.065(5) -0.007(3) -0.006(3) -0.029(3) C(45) 0.070(5) 0.056(4) 0.048(4) 0.004(4) -0.009(3) -0.013(3) C(46) 0.054(4) 0.040(3) 0.045(4) -0.002(3) -0.007(3) -0.007(3) C(47) 0.029(3) 0.045(3) 0.039(3) -0.005(2) 0.001(2) -0.002(2) C(48) 0.040(3) 0.048(4) 0.046(4) -0.014(3) 0.006(3) 0.000(3) C(49) 0.052(4) 0.067(5) 0.055(4) -0.030(4) 0.007(3) 0.001(3) C(50) 0.038(4) 0.105(6) 0.051(4) -0.033(4) 0.005(3) -0.001(4) C(51) 0.032(3) 0.095(6) 0.061(5) -0.004(4) 0.002(3) 0.002(4) C(52) 0.036(3) 0.054(4) 0.068(5) -0.002(3) 0.001(3) 0.000(3) C(53) 0.116(9) 0.114(9) 0.122(10) -0.018(7) -0.018(7) -0.026(7) C(54) 0.19(1) 0.088(8) 0.13(1) -0.033(9) -0.075(10) -0.013(7) C(55) 0.082(7) 0.113(9) 0.093(8) -0.001(6) -0.009(5) 0.012(6) C(56) 0.096(8) 0.095(8) 0.14(1) -0.015(6) 0.004(7) 0.020(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) Cl(1) 2.416(2) . . yes Ir(1) S(1) 2.312(1) . . yes Ir(1) S(2) 2.442(1) . . yes Ir(1) P(1) 2.288(1) . . yes Ir(1) N(1) 2.232(5) . . yes Ir(1) C(7) 2.079(5) . . yes Ir(2) Cl(2) 2.532(1) . . yes Ir(2) S(1) 2.452(1) . . yes Ir(2) S(2) 2.317(1) . . yes Ir(2) P(2) 2.301(1) . . yes Ir(2) N(2) 2.127(4) . . yes Ir(2) C(15) 2.071(5) . . yes S(1) C(1) 1.784(5) . . yes S(2) C(9) 1.781(5) . . yes P(1) C(17) 1.837(6) . . yes P(1) C(23) 1.844(6) . . yes P(1) C(29) 1.835(6) . . yes P(2) C(35) 1.836(5) . . yes P(2) C(41) 1.842(6) . . yes P(2) C(47) 1.832(6) . . yes O(1) N(1) 1.431(6) . . yes O(1) H(61) 0.984 . . no O(2) N(2) 1.412(6) . . yes O(3) C(54) 1.42(1) . . yes O(3) C(55) 1.37(1) . . yes N(1) H(57) 0.950 . . no N(1) H(58) 0.950 . . no N(2) H(59) 0.950 . . no N(2) H(60) 0.950 . . no C(1) C(2) 1.390(7) . . yes C(1) C(6) 1.403(7) . . yes C(2) C(3) 1.381(8) . . yes C(2) C(7) 1.505(8) . . yes C(3) C(4) 1.386(10) . . yes C(3) H(1) 0.950 . . no C(4) C(5) 1.355(10) . . yes C(4) H(2) 0.950 . . no C(5) C(6) 1.393(9) . . yes C(5) H(3) 0.950 . . no C(6) C(8) 1.492(9) . . yes C(7) H(4) 0.950 . . no C(7) H(5) 0.950 . . no C(8) H(6) 0.950 . . no C(8) H(7) 0.950 . . no C(8) H(8) 0.950 . . no C(9) C(10) 1.395(8) . . yes C(9) C(14) 1.410(7) . . yes C(10) C(11) 1.385(8) . . yes C(10) C(15) 1.493(7) . . yes C(11) C(12) 1.367(10) . . yes C(11) H(9) 0.950 . . no C(12) C(13) 1.36(1) . . yes C(12) H(10) 0.950 . . no C(13) C(14) 1.399(9) . . yes C(13) H(11) 0.950 . . no C(14) C(16) 1.502(10) . . yes C(15) H(12) 0.950 . . no C(15) H(13) 0.950 . . no C(16) H(14) 0.950 . . no C(16) H(15) 0.950 . . no C(16) H(16) 0.950 . . no C(17) C(18) 1.384(8) . . yes C(17) C(22) 1.412(7) . . yes C(18) C(19) 1.365(8) . . yes C(18) H(17) 0.950 . . no C(19) C(20) 1.373(9) . . yes C(19) H(18) 0.950 . . no C(20) C(21) 1.36(1) . . yes C(20) H(19) 0.950 . . no C(21) C(22) 1.388(9) . . yes C(21) H(20) 0.950 . . no C(22) H(21) 0.950 . . no C(23) C(24) 1.380(8) . . yes C(23) C(28) 1.378(8) . . yes C(24) C(25) 1.403(9) . . yes C(24) H(22) 0.950 . . no C(25) C(26) 1.36(1) . . yes C(25) H(23) 0.950 . . no C(26) C(27) 1.385(10) . . yes C(26) H(24) 0.950 . . no C(27) C(28) 1.391(8) . . yes C(27) H(25) 0.950 . . no C(28) H(26) 0.950 . . no C(29) C(30) 1.396(8) . . yes C(29) C(34) 1.390(8) . . yes C(30) C(31) 1.376(9) . . yes C(30) H(27) 0.950 . . no C(31) C(32) 1.37(1) . . yes C(31) H(28) 0.950 . . no C(32) C(33) 1.378(10) . . yes C(32) H(29) 0.950 . . no C(33) C(34) 1.384(9) . . yes C(33) H(30) 0.950 . . no C(34) H(31) 0.950 . . no C(35) C(36) 1.381(8) . . yes C(35) C(40) 1.389(8) . . yes C(36) C(37) 1.368(9) . . yes C(36) H(32) 0.950 . . no C(37) C(38) 1.37(1) . . yes C(37) H(33) 0.950 . . no C(38) C(39) 1.36(1) . . yes C(38) H(34) 0.950 . . no C(39) C(40) 1.386(8) . . yes C(39) H(35) 0.950 . . no C(40) H(36) 0.950 . . no C(41) C(42) 1.383(8) . . yes C(41) C(46) 1.390(8) . . yes C(42) C(43) 1.391(9) . . yes C(42) H(37) 0.950 . . no C(43) C(44) 1.364(10) . . yes C(43) H(38) 0.950 . . no C(44) C(45) 1.375(9) . . yes C(44) H(39) 0.950 . . no C(45) C(46) 1.374(9) . . yes C(45) H(40) 0.950 . . no C(46) H(41) 0.950 . . no C(47) C(48) 1.375(8) . . yes C(47) C(52) 1.393(8) . . yes C(48) C(49) 1.390(8) . . yes C(48) H(42) 0.950 . . no C(49) C(50) 1.38(1) . . yes C(49) H(43) 0.950 . . no C(50) C(51) 1.37(1) . . yes C(50) H(44) 0.950 . . no C(51) C(52) 1.372(9) . . yes C(51) H(45) 0.950 . . no C(52) H(46) 0.950 . . no C(53) C(54) 1.40(1) . . yes C(53) H(47) 0.950 . . no C(53) H(48) 0.950 . . no C(53) H(49) 0.950 . . no C(54) H(50) 0.949 . . no C(54) H(51) 0.950 . . no C(55) C(56) 1.45(1) . . yes C(55) H(52) 0.950 . . no C(55) H(53) 0.950 . . no C(56) H(54) 0.950 . . no C(56) H(55) 0.950 . . no C(56) H(56) 0.950 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ir(1) S(1) 172.70(5) . . . yes Cl(1) Ir(1) S(2) 90.40(5) . . . yes Cl(1) Ir(1) P(1) 96.00(6) . . . yes Cl(1) Ir(1) N(1) 80.9(1) . . . yes Cl(1) Ir(1) C(7) 94.8(2) . . . yes S(1) Ir(1) S(2) 82.31(5) . . . yes S(1) Ir(1) P(1) 91.28(5) . . . yes S(1) Ir(1) N(1) 97.9(1) . . . yes S(1) Ir(1) C(7) 85.7(2) . . . yes S(2) Ir(1) P(1) 172.88(4) . . . yes S(2) Ir(1) N(1) 83.2(1) . . . yes S(2) Ir(1) C(7) 91.9(1) . . . yes P(1) Ir(1) N(1) 94.7(1) . . . yes P(1) Ir(1) C(7) 90.7(1) . . . yes N(1) Ir(1) C(7) 173.4(2) . . . yes Cl(2) Ir(2) S(1) 81.50(4) . . . yes Cl(2) Ir(2) S(2) 99.14(5) . . . yes Cl(2) Ir(2) P(2) 95.20(5) . . . yes Cl(2) Ir(2) N(2) 85.4(1) . . . yes Cl(2) Ir(2) C(15) 171.0(1) . . . yes S(1) Ir(2) S(2) 82.00(5) . . . yes S(1) Ir(2) P(2) 173.88(5) . . . yes S(1) Ir(2) N(2) 93.3(1) . . . yes S(1) Ir(2) C(15) 91.7(1) . . . yes S(2) Ir(2) P(2) 93.50(5) . . . yes S(2) Ir(2) N(2) 172.9(1) . . . yes S(2) Ir(2) C(15) 85.8(1) . . . yes P(2) Ir(2) N(2) 91.5(1) . . . yes P(2) Ir(2) C(15) 92.1(1) . . . yes N(2) Ir(2) C(15) 89.0(2) . . . yes Ir(1) S(1) Ir(2) 96.59(5) . . . yes Ir(1) S(1) C(1) 100.6(2) . . . yes Ir(2) S(1) C(1) 109.4(2) . . . yes Ir(1) S(2) Ir(2) 96.76(5) . . . yes Ir(1) S(2) C(9) 111.6(2) . . . yes Ir(2) S(2) C(9) 99.9(2) . . . yes Ir(1) P(1) C(17) 116.0(2) . . . yes Ir(1) P(1) C(23) 121.6(2) . . . yes Ir(1) P(1) C(29) 110.7(2) . . . yes C(17) P(1) C(23) 99.0(2) . . . yes C(17) P(1) C(29) 104.1(2) . . . yes C(23) P(1) C(29) 103.3(2) . . . yes Ir(2) P(2) C(35) 114.4(2) . . . yes Ir(2) P(2) C(41) 114.7(2) . . . yes Ir(2) P(2) C(47) 118.3(2) . . . yes C(35) P(2) C(41) 106.3(2) . . . yes C(35) P(2) C(47) 102.7(3) . . . yes C(41) P(2) C(47) 98.4(2) . . . yes N(1) O(1) H(61) 101.6 . . . no C(54) O(3) C(55) 113.7(8) . . . yes Ir(1) N(1) O(1) 116.4(3) . . . yes Ir(1) N(1) H(57) 107.7 . . . no Ir(1) N(1) H(58) 107.7 . . . no O(1) N(1) H(57) 107.7 . . . no O(1) N(1) H(58) 107.7 . . . no H(57) N(1) H(58) 109.5 . . . no Ir(2) N(2) O(2) 118.6(4) . . . yes Ir(2) N(2) H(59) 107.1 . . . no Ir(2) N(2) H(60) 107.1 . . . no O(2) N(2) H(59) 107.1 . . . no O(2) N(2) H(60) 107.1 . . . no H(59) N(2) H(60) 109.5 . . . no S(1) C(1) C(2) 117.0(4) . . . yes S(1) C(1) C(6) 120.8(4) . . . yes C(2) C(1) C(6) 122.2(5) . . . yes C(1) C(2) C(3) 117.8(5) . . . yes C(1) C(2) C(7) 120.9(5) . . . yes C(3) C(2) C(7) 121.3(5) . . . yes C(2) C(3) C(4) 121.3(6) . . . yes C(2) C(3) H(1) 119.3 . . . no C(4) C(3) H(1) 119.3 . . . no C(3) C(4) C(5) 119.5(6) . . . yes C(3) C(4) H(2) 120.2 . . . no C(5) C(4) H(2) 120.2 . . . no C(4) C(5) C(6) 122.3(6) . . . yes C(4) C(5) H(3) 118.9 . . . no C(6) C(5) H(3) 118.9 . . . no C(1) C(6) C(5) 116.7(6) . . . yes C(1) C(6) C(8) 122.1(5) . . . yes C(5) C(6) C(8) 121.1(6) . . . yes Ir(1) C(7) C(2) 114.9(4) . . . yes Ir(1) C(7) H(4) 108.1 . . . no Ir(1) C(7) H(5) 108.1 . . . no C(2) C(7) H(4) 108.1 . . . no C(2) C(7) H(5) 108.1 . . . no H(4) C(7) H(5) 109.5 . . . no C(6) C(8) H(6) 109.5 . . . no C(6) C(8) H(7) 109.5 . . . no C(6) C(8) H(8) 109.5 . . . no H(6) C(8) H(7) 109.5 . . . no H(6) C(8) H(8) 109.5 . . . no H(7) C(8) H(8) 109.5 . . . no S(2) C(9) C(10) 117.3(4) . . . yes S(2) C(9) C(14) 120.9(5) . . . yes C(10) C(9) C(14) 121.7(5) . . . yes C(9) C(10) C(11) 118.3(5) . . . yes C(9) C(10) C(15) 120.8(5) . . . yes C(11) C(10) C(15) 120.9(5) . . . yes C(10) C(11) C(12) 120.9(6) . . . yes C(10) C(11) H(9) 119.6 . . . no C(12) C(11) H(9) 119.6 . . . no C(11) C(12) C(13) 120.5(6) . . . yes C(11) C(12) H(10) 119.7 . . . no C(13) C(12) H(10) 119.7 . . . no C(12) C(13) C(14) 122.0(6) . . . yes C(12) C(13) H(11) 119.0 . . . no C(14) C(13) H(11) 119.0 . . . no C(9) C(14) C(13) 116.4(6) . . . yes C(9) C(14) C(16) 121.6(6) . . . yes C(13) C(14) C(16) 122.0(6) . . . yes Ir(2) C(15) C(10) 114.7(4) . . . yes Ir(2) C(15) H(12) 108.2 . . . no Ir(2) C(15) H(13) 108.2 . . . no C(10) C(15) H(12) 108.2 . . . no C(10) C(15) H(13) 108.2 . . . no H(12) C(15) H(13) 109.5 . . . no C(14) C(16) H(14) 109.5 . . . no C(14) C(16) H(15) 109.5 . . . no C(14) C(16) H(16) 109.5 . . . no H(14) C(16) H(15) 109.5 . . . no H(14) C(16) H(16) 109.5 . . . no H(15) C(16) H(16) 109.5 . . . no P(1) C(17) C(18) 118.3(4) . . . yes P(1) C(17) C(22) 123.1(4) . . . yes C(18) C(17) C(22) 118.6(5) . . . yes C(17) C(18) C(19) 120.8(6) . . . yes C(17) C(18) H(17) 119.6 . . . no C(19) C(18) H(17) 119.6 . . . no C(18) C(19) C(20) 121.3(6) . . . yes C(18) C(19) H(18) 119.3 . . . no C(20) C(19) H(18) 119.3 . . . no C(19) C(20) C(21) 118.7(6) . . . yes C(19) C(20) H(19) 120.7 . . . no C(21) C(20) H(19) 120.7 . . . no C(20) C(21) C(22) 122.0(6) . . . yes C(20) C(21) H(20) 119.0 . . . no C(22) C(21) H(20) 119.0 . . . no C(17) C(22) C(21) 118.5(6) . . . yes C(17) C(22) H(21) 120.7 . . . no C(21) C(22) H(21) 120.7 . . . no P(1) C(23) C(24) 118.9(4) . . . yes P(1) C(23) C(28) 122.1(4) . . . yes C(24) C(23) C(28) 119.0(5) . . . yes C(23) C(24) C(25) 119.9(6) . . . yes C(23) C(24) H(22) 120.0 . . . no C(25) C(24) H(22) 120.1 . . . no C(24) C(25) C(26) 120.7(6) . . . yes C(24) C(25) H(23) 119.6 . . . no C(26) C(25) H(23) 119.6 . . . no C(25) C(26) C(27) 119.7(6) . . . yes C(25) C(26) H(24) 120.1 . . . no C(27) C(26) H(24) 120.1 . . . no C(26) C(27) C(28) 119.6(6) . . . yes C(26) C(27) H(25) 120.2 . . . no C(28) C(27) H(25) 120.2 . . . no C(23) C(28) C(27) 121.0(6) . . . yes C(23) C(28) H(26) 119.5 . . . no C(27) C(28) H(26) 119.5 . . . no P(1) C(29) C(30) 123.4(4) . . . yes P(1) C(29) C(34) 118.2(4) . . . yes C(30) C(29) C(34) 118.3(5) . . . yes C(29) C(30) C(31) 120.4(6) . . . yes C(29) C(30) H(27) 119.8 . . . no C(31) C(30) H(27) 119.8 . . . no C(30) C(31) C(32) 120.8(7) . . . yes C(30) C(31) H(28) 119.6 . . . no C(32) C(31) H(28) 119.6 . . . no C(31) C(32) C(33) 119.8(6) . . . yes C(31) C(32) H(29) 120.1 . . . no C(33) C(32) H(29) 120.1 . . . no C(32) C(33) C(34) 120.0(6) . . . yes C(32) C(33) H(30) 120.0 . . . no C(34) C(33) H(30) 120.0 . . . no C(29) C(34) C(33) 120.7(6) . . . yes C(29) C(34) H(31) 119.7 . . . no C(33) C(34) H(31) 119.7 . . . no P(2) C(35) C(36) 119.8(5) . . . yes P(2) C(35) C(40) 121.0(4) . . . yes C(36) C(35) C(40) 118.6(5) . . . yes C(35) C(36) C(37) 120.3(6) . . . yes C(35) C(36) H(32) 119.8 . . . no C(37) C(36) H(32) 119.8 . . . no C(36) C(37) C(38) 120.5(7) . . . yes C(36) C(37) H(33) 119.8 . . . no C(38) C(37) H(33) 119.8 . . . no C(37) C(38) C(39) 120.4(6) . . . yes C(37) C(38) H(34) 119.8 . . . no C(39) C(38) H(34) 119.8 . . . no C(38) C(39) C(40) 119.6(6) . . . yes C(38) C(39) H(35) 120.2 . . . no C(40) C(39) H(35) 120.2 . . . no C(35) C(40) C(39) 120.4(6) . . . yes C(35) C(40) H(36) 119.8 . . . no C(39) C(40) H(36) 119.8 . . . no P(2) C(41) C(42) 125.5(4) . . . yes P(2) C(41) C(46) 116.4(4) . . . yes C(42) C(41) C(46) 117.7(5) . . . yes C(41) C(42) C(43) 120.9(6) . . . yes C(41) C(42) H(37) 119.5 . . . no C(43) C(42) H(37) 119.5 . . . no C(42) C(43) C(44) 119.6(6) . . . yes C(42) C(43) H(38) 120.2 . . . no C(44) C(43) H(38) 120.2 . . . no C(43) C(44) C(45) 120.9(6) . . . yes C(43) C(44) H(39) 119.5 . . . no C(45) C(44) H(39) 119.6 . . . no C(44) C(45) C(46) 119.1(6) . . . yes C(44) C(45) H(40) 120.4 . . . no C(46) C(45) H(40) 120.4 . . . no C(41) C(46) C(45) 121.8(6) . . . yes C(41) C(46) H(41) 119.1 . . . no C(45) C(46) H(41) 119.1 . . . no P(2) C(47) C(48) 122.7(4) . . . yes P(2) C(47) C(52) 118.6(5) . . . yes C(48) C(47) C(52) 118.7(5) . . . yes C(47) C(48) C(49) 120.3(6) . . . yes C(47) C(48) H(42) 119.9 . . . no C(49) C(48) H(42) 119.9 . . . no C(48) C(49) C(50) 119.8(6) . . . yes C(48) C(49) H(43) 120.1 . . . no C(50) C(49) H(43) 120.1 . . . no C(49) C(50) C(51) 120.4(6) . . . yes C(49) C(50) H(44) 119.8 . . . no C(51) C(50) H(44) 119.8 . . . no C(50) C(51) C(52) 119.8(7) . . . yes C(50) C(51) H(45) 120.1 . . . no C(52) C(51) H(45) 120.1 . . . no C(47) C(52) C(51) 121.0(7) . . . yes C(47) C(52) H(46) 119.5 . . . no C(51) C(52) H(46) 119.5 . . . no C(54) C(53) H(47) 109.5 . . . no C(54) C(53) H(48) 109.4 . . . no C(54) C(53) H(49) 109.4 . . . no H(47) C(53) H(48) 109.5 . . . no H(47) C(53) H(49) 109.5 . . . no H(48) C(53) H(49) 109.5 . . . no O(3) C(54) C(53) 110.7(9) . . . yes O(3) C(54) H(50) 109.1 . . . no O(3) C(54) H(51) 109.1 . . . no C(53) C(54) H(50) 109.2 . . . no C(53) C(54) H(51) 109.1 . . . no H(50) C(54) H(51) 109.6 . . . no O(3) C(55) C(56) 110.7(9) . . . yes O(3) C(55) H(52) 109.1 . . . no O(3) C(55) H(53) 109.2 . . . no C(56) C(55) H(52) 109.2 . . . no C(56) C(55) H(53) 109.2 . . . no H(52) C(55) H(53) 109.4 . . . no C(55) C(56) H(54) 109.5 . . . no C(55) C(56) H(55) 109.5 . . . no C(55) C(56) H(56) 109.5 . . . no H(54) C(56) H(55) 109.5 . . . no H(54) C(56) H(56) 109.5 . . . no H(55) C(56) H(56) 109.5 . . . no #------------------------------------------------------------------------------ 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 Ir(1) S(1) Ir(2) Cl(2) 88.65(5) . . . . yes Ir(1) S(1) Ir(2) S(2) -11.91(4) . . . . yes Ir(1) S(1) Ir(2) P(2) 30.9(4) . . . . yes Ir(1) S(1) Ir(2) N(2) 173.5(1) . . . . yes Ir(1) S(1) Ir(2) C(15) -97.4(2) . . . . yes Ir(1) S(1) C(1) C(2) 9.4(4) . . . . yes Ir(1) S(1) C(1) C(6) -169.4(4) . . . . yes Ir(1) S(2) Ir(2) Cl(2) -68.72(5) . . . . yes Ir(1) S(2) Ir(2) S(1) 11.27(4) . . . . yes Ir(1) S(2) Ir(2) P(2) -164.56(5) . . . . yes Ir(1) S(2) Ir(2) N(2) 60(1) . . . . yes Ir(1) S(2) Ir(2) C(15) 103.6(1) . . . . yes Ir(1) S(2) C(9) C(10) -93.2(4) . . . . yes Ir(1) S(2) C(9) C(14) 90.2(4) . . . . yes Ir(1) P(1) C(17) C(18) -79.3(5) . . . . yes Ir(1) P(1) C(17) C(22) 101.7(5) . . . . yes Ir(1) P(1) C(23) C(24) 171.6(4) . . . . yes Ir(1) P(1) C(23) C(28) -8.6(6) . . . . yes Ir(1) P(1) C(29) C(30) 119.4(4) . . . . yes Ir(1) P(1) C(29) C(34) -57.8(5) . . . . yes Ir(1) C(7) C(2) C(1) -1.1(6) . . . . yes Ir(1) C(7) C(2) C(3) 175.9(5) . . . . yes Ir(2) S(1) Ir(1) Cl(1) 9.2(4) . . . . yes Ir(2) S(1) Ir(1) S(2) 11.28(4) . . . . yes Ir(2) S(1) Ir(1) P(1) -165.61(5) . . . . yes Ir(2) S(1) Ir(1) N(1) -70.7(1) . . . . yes Ir(2) S(1) Ir(1) C(7) 103.8(1) . . . . yes Ir(2) S(1) C(1) C(2) -91.5(4) . . . . yes Ir(2) S(1) C(1) C(6) 89.6(4) . . . . yes Ir(2) S(2) Ir(1) Cl(1) 167.78(6) . . . . yes Ir(2) S(2) Ir(1) S(1) -11.95(4) . . . . yes Ir(2) S(2) Ir(1) P(1) 13.9(4) . . . . yes Ir(2) S(2) Ir(1) N(1) 87.0(1) . . . . yes Ir(2) S(2) Ir(1) C(7) -97.4(2) . . . . yes Ir(2) S(2) C(9) C(10) 8.2(4) . . . . yes Ir(2) S(2) C(9) C(14) -168.4(4) . . . . yes Ir(2) P(2) C(35) C(36) 94.6(5) . . . . yes Ir(2) P(2) C(35) C(40) -76.1(5) . . . . yes Ir(2) P(2) C(41) C(42) 130.0(5) . . . . yes Ir(2) P(2) C(41) C(46) -57.0(5) . . . . yes Ir(2) P(2) C(47) C(48) -1.5(6) . . . . yes Ir(2) P(2) C(47) C(52) 177.6(4) . . . . yes Ir(2) C(15) C(10) C(9) -9.6(6) . . . . yes Ir(2) C(15) C(10) C(11) 169.3(5) . . . . yes Cl(1) Ir(1) S(1) C(1) -102.0(5) . . . . yes Cl(1) Ir(1) S(2) C(9) -88.7(2) . . . . yes Cl(1) Ir(1) P(1) C(17) 156.5(2) . . . . yes Cl(1) Ir(1) P(1) C(23) 36.2(2) . . . . yes Cl(1) Ir(1) P(1) C(29) -85.2(2) . . . . yes Cl(1) Ir(1) N(1) O(1) -45.6(3) . . . . yes Cl(1) Ir(1) C(7) C(2) 178.4(4) . . . . yes Cl(2) Ir(2) S(1) C(1) -167.6(2) . . . . yes Cl(2) Ir(2) S(2) C(9) 177.8(2) . . . . yes Cl(2) Ir(2) P(2) C(35) -172.9(2) . . . . yes Cl(2) Ir(2) P(2) C(41) 63.8(2) . . . . yes Cl(2) Ir(2) P(2) C(47) -51.7(2) . . . . yes Cl(2) Ir(2) N(2) O(2) 25.8(4) . . . . yes Cl(2) Ir(2) C(15) C(10) 134.6(8) . . . . yes S(1) Ir(1) S(2) C(9) 91.6(2) . . . . yes S(1) Ir(1) P(1) C(17) -24.1(2) . . . . yes S(1) Ir(1) P(1) C(23) -144.5(2) . . . . yes S(1) Ir(1) P(1) C(29) 94.2(2) . . . . yes S(1) Ir(1) N(1) O(1) 127.1(3) . . . . yes S(1) Ir(1) C(7) C(2) 5.7(4) . . . . yes S(1) Ir(2) S(2) C(9) -102.2(2) . . . . yes S(1) Ir(2) P(2) C(35) -115.8(4) . . . . yes S(1) Ir(2) P(2) C(41) 120.9(4) . . . . yes S(1) Ir(2) P(2) C(47) 5.4(5) . . . . yes S(1) Ir(2) N(2) O(2) -55.3(4) . . . . yes S(1) Ir(2) C(15) C(10) 93.2(4) . . . . yes S(1) C(1) C(2) C(3) 176.5(4) . . . . yes S(1) C(1) C(2) C(7) -6.5(7) . . . . yes S(1) C(1) C(6) C(5) -176.4(4) . . . . yes S(1) C(1) C(6) C(8) 6.5(8) . . . . yes S(2) Ir(1) S(1) C(1) -99.9(2) . . . . yes S(2) Ir(1) P(1) C(17) -49.8(4) . . . . yes S(2) Ir(1) P(1) C(23) -170.1(4) . . . . yes S(2) Ir(1) P(1) C(29) 68.5(4) . . . . yes S(2) Ir(1) N(1) O(1) 45.9(3) . . . . yes S(2) Ir(1) C(7) C(2) 87.8(4) . . . . yes S(2) Ir(2) S(1) C(1) 91.8(2) . . . . yes S(2) Ir(2) P(2) C(35) -73.4(2) . . . . yes S(2) Ir(2) P(2) C(41) 163.3(2) . . . . yes S(2) Ir(2) P(2) C(47) 47.8(2) . . . . yes S(2) Ir(2) N(2) O(2) -104(1) . . . . yes S(2) Ir(2) C(15) C(10) 11.4(3) . . . . yes S(2) C(9) C(10) C(11) -179.1(4) . . . . yes S(2) C(9) C(10) C(15) -0.2(7) . . . . yes S(2) C(9) C(14) C(13) 178.6(5) . . . . yes S(2) C(9) C(14) C(16) -0.2(8) . . . . yes P(1) Ir(1) S(1) C(1) 83.2(2) . . . . yes P(1) Ir(1) S(2) C(9) 117.4(4) . . . . yes P(1) Ir(1) N(1) O(1) -140.9(3) . . . . yes P(1) Ir(1) C(7) C(2) -85.5(4) . . . . yes P(1) C(17) C(18) C(19) 179.2(5) . . . . yes P(1) C(17) C(22) C(21) -178.3(5) . . . . yes P(1) C(23) C(24) C(25) 177.2(5) . . . . yes P(1) C(23) C(28) C(27) -177.9(5) . . . . yes P(1) C(29) C(30) C(31) -179.0(5) . . . . yes P(1) C(29) C(34) C(33) 180.0(5) . . . . yes P(2) Ir(2) S(1) C(1) 134.6(4) . . . . yes P(2) Ir(2) S(2) C(9) 82.0(2) . . . . yes P(2) Ir(2) N(2) O(2) 120.9(4) . . . . yes P(2) Ir(2) C(15) C(10) -81.9(4) . . . . yes P(2) C(35) C(36) C(37) -174.1(5) . . . . yes P(2) C(35) C(40) C(39) 174.2(5) . . . . yes P(2) C(41) C(42) C(43) 172.7(5) . . . . yes P(2) C(41) C(46) C(45) -173.0(6) . . . . yes P(2) C(47) C(48) C(49) -179.0(5) . . . . yes P(2) C(47) C(52) C(51) -179.3(6) . . . . yes O(1) N(1) Ir(1) C(7) 3(1) . . . . yes O(2) N(2) Ir(2) C(15) -147.0(4) . . . . yes N(1) Ir(1) S(1) C(1) 178.1(2) . . . . yes N(1) Ir(1) S(2) C(9) -169.5(2) . . . . yes N(1) Ir(1) P(1) C(17) -122.1(2) . . . . yes N(1) Ir(1) P(1) C(23) 117.5(2) . . . . yes N(1) Ir(1) P(1) C(29) -3.9(2) . . . . yes N(1) Ir(1) C(7) C(2) 129(1) . . . . yes N(2) Ir(2) S(1) C(1) -82.8(2) . . . . yes N(2) Ir(2) S(2) C(9) -52(1) . . . . yes N(2) Ir(2) P(2) C(35) 101.5(2) . . . . yes N(2) Ir(2) P(2) C(41) -21.7(2) . . . . yes N(2) Ir(2) P(2) C(47) -137.2(3) . . . . yes N(2) Ir(2) C(15) C(10) -173.5(4) . . . . yes C(1) S(1) Ir(1) C(7) -7.4(2) . . . . yes C(1) S(1) Ir(2) C(15) 6.3(2) . . . . yes C(1) C(2) C(3) C(4) 0.9(9) . . . . yes C(1) C(6) C(5) C(4) -1.0(10) . . . . yes C(2) C(1) C(6) C(5) 4.7(8) . . . . yes C(2) C(1) C(6) C(8) -172.3(5) . . . . yes C(2) C(3) C(4) C(5) 2(1) . . . . yes C(3) C(2) C(1) C(6) -4.7(8) . . . . yes C(3) C(4) C(5) C(6) -2(1) . . . . yes C(4) C(3) C(2) C(7) -176.2(6) . . . . yes C(4) C(5) C(6) C(8) 176.0(7) . . . . yes C(6) C(1) C(2) C(7) 172.4(5) . . . . yes C(7) Ir(1) S(2) C(9) 6.1(2) . . . . yes C(7) Ir(1) P(1) C(17) 61.6(3) . . . . yes C(7) Ir(1) P(1) C(23) -58.7(3) . . . . yes C(7) Ir(1) P(1) C(29) 179.9(2) . . . . yes C(9) S(2) Ir(2) C(15) -9.8(2) . . . . yes C(9) C(10) C(11) C(12) 0.7(9) . . . . yes C(9) C(14) C(13) C(12) 0.1(10) . . . . yes C(10) C(9) C(14) C(13) 2.1(8) . . . . yes C(10) C(9) C(14) C(16) -176.6(6) . . . . yes C(10) C(11) C(12) C(13) 1(1) . . . . yes C(11) C(10) C(9) C(14) -2.6(8) . . . . yes C(11) C(12) C(13) C(14) -1(1) . . . . yes C(12) C(11) C(10) C(15) -178.2(6) . . . . yes C(12) C(13) C(14) C(16) 178.9(7) . . . . yes C(14) C(9) C(10) C(15) 176.3(5) . . . . yes C(15) Ir(2) P(2) C(35) 12.5(3) . . . . yes C(15) Ir(2) P(2) C(41) -110.8(2) . . . . yes C(15) Ir(2) P(2) C(47) 133.7(3) . . . . yes C(17) P(1) C(23) C(24) 43.3(5) . . . . yes C(17) P(1) C(23) C(28) -136.9(5) . . . . yes C(17) P(1) C(29) C(30) -115.3(5) . . . . yes C(17) P(1) C(29) C(34) 67.5(5) . . . . yes C(17) C(18) C(19) C(20) 0(1) . . . . yes C(17) C(22) C(21) C(20) -2(1) . . . . yes C(18) C(17) P(1) C(23) 52.6(5) . . . . yes C(18) C(17) P(1) C(29) 158.9(5) . . . . yes C(18) C(17) C(22) C(21) 2.6(9) . . . . yes C(18) C(19) C(20) C(21) 0(1) . . . . yes C(19) C(18) C(17) C(22) -1.7(9) . . . . yes C(19) C(20) C(21) C(22) 0(1) . . . . yes C(22) C(17) P(1) C(23) -126.4(5) . . . . yes C(22) C(17) P(1) C(29) -20.2(5) . . . . yes C(23) P(1) C(29) C(30) -12.2(5) . . . . yes C(23) P(1) C(29) C(34) 170.6(5) . . . . yes C(23) C(24) C(25) C(26) 2(1) . . . . yes C(23) C(28) C(27) C(26) 0(1) . . . . yes C(24) C(23) P(1) C(29) -63.6(5) . . . . yes C(24) C(23) C(28) C(27) 1.9(9) . . . . yes C(24) C(25) C(26) C(27) -1(1) . . . . yes C(25) C(24) C(23) C(28) -2.6(9) . . . . yes C(25) C(26) C(27) C(28) 0(1) . . . . yes C(28) C(23) P(1) C(29) 116.2(5) . . . . yes C(29) C(30) C(31) C(32) -0.1(10) . . . . yes C(29) C(34) C(33) C(32) -1(1) . . . . yes C(30) C(29) C(34) C(33) 2.6(9) . . . . yes C(30) C(31) C(32) C(33) 1(1) . . . . yes C(31) C(30) C(29) C(34) -1.8(9) . . . . yes C(31) C(32) C(33) C(34) 0(1) . . . . yes C(35) P(2) C(41) C(42) 2.5(6) . . . . yes C(35) P(2) C(41) C(46) 175.5(4) . . . . yes C(35) P(2) C(47) C(48) 125.5(5) . . . . yes C(35) P(2) C(47) C(52) -55.4(5) . . . . yes C(35) C(36) C(37) C(38) 2(1) . . . . yes C(35) C(40) C(39) C(38) -2.8(10) . . . . yes C(36) C(35) P(2) C(41) -137.8(5) . . . . yes C(36) C(35) P(2) C(47) -34.9(5) . . . . yes C(36) C(35) C(40) C(39) 3.4(9) . . . . yes C(36) C(37) C(38) C(39) -1(1) . . . . yes C(37) C(36) C(35) C(40) -3.2(9) . . . . yes C(37) C(38) C(39) C(40) 1(1) . . . . yes C(40) C(35) P(2) C(41) 51.5(5) . . . . yes C(40) C(35) P(2) C(47) 154.4(5) . . . . yes C(41) P(2) C(47) C(48) -125.5(5) . . . . yes C(41) P(2) C(47) C(52) 53.6(5) . . . . yes C(41) C(42) C(43) C(44) 0(1) . . . . yes C(41) C(46) C(45) C(44) 0(1) . . . . yes C(42) C(41) P(2) C(47) -103.4(5) . . . . yes C(42) C(41) C(46) C(45) 0.5(10) . . . . yes C(42) C(43) C(44) C(45) 0(1) . . . . yes C(43) C(42) C(41) C(46) -0.1(9) . . . . yes C(43) C(44) C(45) C(46) 0(1) . . . . yes C(46) C(41) P(2) C(47) 69.6(5) . . . . yes C(47) C(48) C(49) C(50) -1(1) . . . . yes C(47) C(52) C(51) C(50) -1(1) . . . . yes C(48) C(47) C(52) C(51) 0(1) . . . . yes C(48) C(49) C(50) C(51) 0(1) . . . . yes C(49) C(48) C(47) C(52) 1.9(9) . . . . yes C(49) C(50) C(51) C(52) 1(1) . . . . yes C(53) C(54) O(3) C(55) -175(1) . . . . yes C(54) O(3) C(55) C(56) 175(1) . . . . yes C(54) O(3) C(55) C(56) 175(1) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ir(2) Cl(2) 2.532(1) . . ? #------------------------------------------------------------------------------ loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_site_distance_DH _geom_hbond_site_distance_HA _geom_hbond_site_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O(1) H(61) Cl(1) . . . 0.984 2.221 3.039(5) 139.795 no O(1) H(61) S(2) . . . 0.984 2.860 3.139(5) 97.183 no N(1) H(58) Cl(2) . . . 0.950 2.244 3.131(5) 154.990 no N(1) H(58) S(1) . . . 0.950 3.162 3.427(5) 98.083 no O(2) Cl(2) 3.007(6) . . . 0.2794 -0.1390 0.4888 98.083 no O(2) S(1) 3.571(5) . . . 0.2586 -0.1768 0.5462 98.083 no N(1) Cl(1) 3.019(5) . . . -0.0672 -0.2229 0.3105 98.083 no N(1) S(2) 3.107(4) . . . 0.0262 -0.2157 0.3079 98.083 no #------------------------------------------------------------------------------ #===END data_[Ir(SAr)(SMes)(PPh3)](8) _database_code_CSD 179463 _audit_creation_date 'Mon Jan 14 23:23:28 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C72.50 H73 Cl Ir2 P2 S4 ' _chemical_formula_moiety '?' _chemical_formula_weight 1554.45 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.150(3) _cell_length_b 14.140(2) _cell_length_c 22.018(5) _cell_angle_alpha 82.95(2) _cell_angle_beta 79.64(2) _cell_angle_gamma 79.26(2) _cell_volume 3340(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.4 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 4.244 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.471 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 15998 _diffrn_reflns_av_R_equivalents 0.060 _diffrn_reflns_theta_max 27.53 _diffrn_measured_fraction_theta_max 0.9991 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 5.40 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold criterion of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 15375 _reflns_number_gt 9486 _reflns_threshold_criterion 'F^2^>3.0\s(F^2^)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.0496 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 9486 _refine_ls_number_parameters 721 _refine_ls_goodness_of_fit_ref 1.630 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]' _refine_ls_shift/su_max 0.0036 _refine_diff_density_max 2.30 _refine_diff_density_min -1.85 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.39125(3) -0.06818(2) -0.21718(2) 0.0390(1) Uani 1.00 d . . . Ir(2) Ir 0.64285(3) -0.23461(2) -0.27430(2) 0.0439(1) Uani 1.00 d . . . Cl(1) Cl 0.1629 0.5109 -0.5068 0.1900 Uiso 0.50 d P . . Cl(2) Cl 0.0014 0.3802 -0.5055 0.1900 Uiso 0.50 d P . . S(1) S 0.5989(2) -0.0635(1) -0.2612(1) 0.0408(6) Uani 1.00 d . . . S(2) S 0.4767(2) -0.2354(1) -0.1927(1) 0.0419(6) Uani 1.00 d . . . S(3) S 0.1910(2) -0.0926(2) -0.2095(2) 0.0658(9) Uani 1.00 d . . . S(4) S 0.7417(3) -0.2172(2) -0.3756(1) 0.0675(9) Uani 1.00 d . . . P(1) P 0.3267(2) 0.0914(2) -0.2478(1) 0.0442(7) Uani 1.00 d . . . P(2) P 0.6612(2) -0.3980(2) -0.2793(1) 0.0544(8) Uani 1.00 d . . . C(1) C 0.6602(8) -0.0367(6) -0.1966(4) 0.042(2) Uani 1.00 d . . . C(2) C 0.5771(7) -0.0233(5) -0.1416(4) 0.040(2) Uani 1.00 d . . . C(3) C 0.6201(9) -0.0028(7) -0.0909(4) 0.055(3) Uani 1.00 d . . . C(4) C 0.7414(9) 0.0059(7) -0.0924(5) 0.059(3) Uani 1.00 d . . . C(5) C 0.8219(9) -0.0019(7) -0.1491(5) 0.062(3) Uani 1.00 d . . . C(6) C 0.7830(8) -0.0223(6) -0.2012(4) 0.047(3) Uani 1.00 d . . . C(7) C 0.4430(7) -0.0296(5) -0.1385(4) 0.040(2) Uani 1.00 d . . . C(8) C 0.785(1) 0.0255(10) -0.0351(6) 0.098(5) Uani 1.00 d . . . C(9) C 0.8699(9) -0.0284(8) -0.2616(5) 0.066(3) Uani 1.00 d . . . C(10) C 0.5528(8) -0.2506(5) -0.1268(4) 0.041(2) Uani 1.00 d . . . C(11) C 0.6799(8) -0.2603(6) -0.1387(4) 0.044(3) Uani 1.00 d . . . C(12) C 0.7437(8) -0.2709(7) -0.0892(5) 0.056(3) Uani 1.00 d . . . C(13) C 0.6835(10) -0.2722(8) -0.0283(5) 0.068(4) Uani 1.00 d . . . C(14) C 0.556(1) -0.2650(7) -0.0175(5) 0.064(3) Uani 1.00 d . . . C(15) C 0.4883(8) -0.2563(6) -0.0657(4) 0.047(3) Uani 1.00 d . . . C(16) C 0.7495(7) -0.2603(6) -0.2038(4) 0.045(3) Uani 1.00 d . . . C(17) C 0.752(1) -0.281(1) 0.0259(6) 0.124(6) Uani 1.00 d . . . C(18) C 0.3504(9) -0.2539(7) -0.0523(5) 0.060(3) Uani 1.00 d . . . C(19) C 0.1745(9) -0.2168(7) -0.1934(6) 0.058(3) Uani 1.00 d . . . C(20) C 0.1154(10) -0.2496(8) -0.1366(6) 0.073(4) Uani 1.00 d . . . C(21) C 0.103(1) -0.350(1) -0.1273(8) 0.109(6) Uani 1.00 d . . . C(22) C 0.146(2) -0.408(1) -0.174(1) 0.120(8) Uani 1.00 d . . . C(23) C 0.199(1) -0.374(1) -0.2299(9) 0.107(7) Uani 1.00 d . . . C(24) C 0.214(1) -0.2782(10) -0.2410(7) 0.082(5) Uani 1.00 d . . . C(25) C 0.059(1) -0.185(1) -0.0860(7) 0.101(5) Uani 1.00 d . . . C(26) C 0.130(2) -0.516(1) -0.159(1) 0.22(1) Uani 1.00 d . . . C(27) C 0.269(1) -0.246(1) -0.3042(8) 0.119(7) Uani 1.00 d . . . C(28) C 0.7400(10) -0.0953(7) -0.4035(4) 0.061(3) Uani 1.00 d . . . C(29) C 0.850(1) -0.0570(8) -0.4155(5) 0.069(4) Uani 1.00 d . . . C(30) C 0.848(1) 0.039(1) -0.4370(6) 0.091(5) Uani 1.00 d . . . C(31) C 0.741(2) 0.098(1) -0.4495(6) 0.115(6) Uani 1.00 d . . . C(32) C 0.636(2) 0.060(1) -0.4402(6) 0.106(6) Uani 1.00 d . . . C(33) C 0.630(1) -0.0353(10) -0.4182(5) 0.075(4) Uani 1.00 d . . . C(34) C 0.971(1) -0.1211(10) -0.4056(6) 0.091(5) Uani 1.00 d . . . C(35) C 0.739(2) 0.205(1) -0.4710(9) 0.203(9) Uani 1.00 d . . . C(36) C 0.514(1) -0.073(1) -0.4105(7) 0.119(6) Uani 1.00 d . . . C(37) C 0.2960(8) 0.1235(6) -0.3276(4) 0.050(3) Uani 1.00 d . . . C(38) C 0.231(1) 0.0654(8) -0.3518(6) 0.078(4) Uani 1.00 d . . . C(39) C 0.200(1) 0.0929(10) -0.4105(7) 0.099(5) Uani 1.00 d . . . C(40) C 0.233(1) 0.1739(9) -0.4446(6) 0.090(5) Uani 1.00 d . . . C(41) C 0.295(1) 0.2284(8) -0.4209(5) 0.080(4) Uani 1.00 d . . . C(42) C 0.3263(10) 0.2035(7) -0.3623(5) 0.062(3) Uani 1.00 d . . . C(43) C 0.1826(8) 0.1479(6) -0.2014(5) 0.048(3) Uani 1.00 d . . . C(44) C 0.108(1) 0.2280(7) -0.2258(5) 0.076(4) Uani 1.00 d . . . C(45) C 0.002(1) 0.2708(8) -0.1891(7) 0.098(5) Uani 1.00 d . . . C(46) C -0.030(1) 0.2363(9) -0.1292(7) 0.086(4) Uani 1.00 d . . . C(47) C 0.0415(9) 0.1590(8) -0.1047(5) 0.067(4) Uani 1.00 d . . . C(48) C 0.1470(9) 0.1136(7) -0.1401(5) 0.055(3) Uani 1.00 d . . . C(49) C 0.4385(9) 0.1670(6) -0.2405(4) 0.050(3) Uani 1.00 d . . . C(50) C 0.424(1) 0.2190(7) -0.1893(5) 0.067(4) Uani 1.00 d . . . C(51) C 0.521(1) 0.2623(8) -0.1795(6) 0.079(4) Uani 1.00 d . . . C(52) C 0.628(1) 0.2558(8) -0.2215(7) 0.087(5) Uani 1.00 d . . . C(53) C 0.642(1) 0.2066(8) -0.2733(6) 0.072(4) Uani 1.00 d . . . C(54) C 0.5492(9) 0.1627(6) -0.2821(5) 0.058(3) Uani 1.00 d . . . C(55) C 0.627(1) -0.4622(6) -0.2027(5) 0.058(3) Uani 1.00 d . . . C(56) C 0.724(1) -0.5008(7) -0.1703(5) 0.067(4) Uani 1.00 d . . . C(57) C 0.699(1) -0.5384(8) -0.1085(6) 0.082(4) Uani 1.00 d . . . C(58) C 0.579(2) -0.5361(8) -0.0802(6) 0.090(5) Uani 1.00 d . . . C(59) C 0.483(1) -0.4986(8) -0.1128(6) 0.082(4) Uani 1.00 d . . . C(60) C 0.508(1) -0.4616(7) -0.1736(6) 0.070(4) Uani 1.00 d . . . C(61) C 0.812(1) -0.4633(8) -0.3092(5) 0.068(4) Uani 1.00 d . . . C(62) C 0.828(1) -0.5580(8) -0.3234(5) 0.085(4) Uani 1.00 d . . . C(63) C 0.948(2) -0.6087(10) -0.3426(7) 0.112(6) Uani 1.00 d . . . C(64) C 1.047(1) -0.565(1) -0.3495(7) 0.117(6) Uani 1.00 d . . . C(65) C 1.038(1) -0.471(1) -0.3367(6) 0.105(5) Uani 1.00 d . . . C(66) C 0.917(1) -0.4195(9) -0.3166(5) 0.082(4) Uani 1.00 d . . . C(67) C 0.563(1) -0.4375(7) -0.3266(5) 0.068(4) Uani 1.00 d . . . C(68) C 0.548(1) -0.3860(9) -0.3836(6) 0.084(5) Uani 1.00 d . . . C(69) C 0.479(1) -0.418(1) -0.4210(7) 0.107(6) Uani 1.00 d . . . C(70) C 0.425(2) -0.499(1) -0.4026(9) 0.135(8) Uani 1.00 d . . . C(71) C 0.437(2) -0.5490(10) -0.3478(9) 0.126(7) Uani 1.00 d . . . C(72) C 0.506(1) -0.5178(8) -0.3086(6) 0.102(5) Uani 1.00 d . . . C(73) C 0.0000 0.5000 -0.5000 0.1900 Uiso 1.00 d S . . H(1) H 0.5638 0.0056 -0.0532 0.0665 Uiso 1.00 calc . . . H(2) H 0.9050 0.0072 -0.1516 0.0748 Uiso 1.00 calc . . . H(3) H 0.3961 0.0320 -0.1299 0.0484 Uiso 1.00 calc . . . H(4) H 0.4221 -0.0762 -0.1052 0.0484 Uiso 1.00 calc . . . H(5) H 0.7694 -0.0239 -0.0029 0.1180 Uiso 1.00 calc . . . H(6) H 0.8717 0.0267 -0.0440 0.1180 Uiso 1.00 calc . . . H(7) H 0.7428 0.0863 -0.0222 0.1180 Uiso 1.00 calc . . . H(8) H 0.9389 -0.0778 -0.2569 0.0789 Uiso 1.00 calc . . . H(9) H 0.8282 -0.0431 -0.2924 0.0789 Uiso 1.00 calc . . . H(10) H 0.8974 0.0318 -0.2739 0.0789 Uiso 1.00 calc . . . H(11) H 0.8313 -0.2774 -0.0971 0.0674 Uiso 1.00 calc . . . H(12) H 0.5143 -0.2660 0.0240 0.0767 Uiso 1.00 calc . . . H(13) H 0.8004 -0.3217 -0.2077 0.0543 Uiso 1.00 calc . . . H(14) H 0.8000 -0.2117 -0.2096 0.0543 Uiso 1.00 calc . . . H(15) H 0.7361 -0.3371 0.0527 0.1484 Uiso 1.00 calc . . . H(16) H 0.8387 -0.2874 0.0110 0.1484 Uiso 1.00 calc . . . H(17) H 0.7256 -0.2256 0.0479 0.1484 Uiso 1.00 calc . . . H(18) H 0.3121 -0.2005 -0.0295 0.0715 Uiso 1.00 calc . . . H(19) H 0.3191 -0.2478 -0.0903 0.0715 Uiso 1.00 calc . . . H(20) H 0.3330 -0.3121 -0.0287 0.0715 Uiso 1.00 calc . . . H(21) H 0.0651 -0.3765 -0.0884 0.1304 Uiso 1.00 calc . . . H(22) H 0.2262 -0.4154 -0.2623 0.1291 Uiso 1.00 calc . . . H(23) H 0.0961 -0.2075 -0.0502 0.1212 Uiso 1.00 calc . . . H(24) H 0.0723 -0.1209 -0.0996 0.1212 Uiso 1.00 calc . . . H(25) H -0.0274 -0.1860 -0.0764 0.1212 Uiso 1.00 calc . . . H(26) H 0.0912 -0.5255 -0.1167 0.2686 Uiso 1.00 calc . . . H(27) H 0.0799 -0.5323 -0.1851 0.2686 Uiso 1.00 calc . . . H(28) H 0.2086 -0.5566 -0.1642 0.2686 Uiso 1.00 calc . . . H(29) H 0.3485 -0.2828 -0.3143 0.1426 Uiso 1.00 calc . . . H(30) H 0.2176 -0.2547 -0.3326 0.1426 Uiso 1.00 calc . . . H(31) H 0.2747 -0.1795 -0.3063 0.1426 Uiso 1.00 calc . . . H(32) H 0.9226 0.0646 -0.4432 0.1094 Uiso 1.00 calc . . . H(33) H 0.5629 0.1010 -0.4492 0.1267 Uiso 1.00 calc . . . H(34) H 0.9657 -0.1475 -0.3635 0.1094 Uiso 1.00 calc . . . H(35) H 0.9881 -0.1723 -0.4318 0.1094 Uiso 1.00 calc . . . H(36) H 1.0361 -0.0841 -0.4153 0.1094 Uiso 1.00 calc . . . H(37) H 0.8199 0.2197 -0.4747 0.2428 Uiso 1.00 calc . . . H(38) H 0.7119 0.2188 -0.5101 0.2428 Uiso 1.00 calc . . . H(39) H 0.6841 0.2428 -0.4416 0.2428 Uiso 1.00 calc . . . H(40) H 0.4539 -0.0367 -0.3819 0.1419 Uiso 1.00 calc . . . H(41) H 0.4866 -0.0658 -0.4493 0.1419 Uiso 1.00 calc . . . H(42) H 0.5271 -0.1386 -0.3951 0.1419 Uiso 1.00 calc . . . H(43) H 0.2076 0.0086 -0.3286 0.0939 Uiso 1.00 calc . . . H(44) H 0.1559 0.0542 -0.4274 0.1182 Uiso 1.00 calc . . . H(45) H 0.2114 0.1912 -0.4849 0.1083 Uiso 1.00 calc . . . H(46) H 0.3170 0.2852 -0.4444 0.0952 Uiso 1.00 calc . . . H(47) H 0.3704 0.2437 -0.3463 0.0743 Uiso 1.00 calc . . . H(48) H 0.1287 0.2532 -0.2676 0.0907 Uiso 1.00 calc . . . H(49) H -0.0482 0.3257 -0.2061 0.1172 Uiso 1.00 calc . . . H(50) H -0.1036 0.2665 -0.1048 0.1034 Uiso 1.00 calc . . . H(51) H 0.0195 0.1353 -0.0627 0.0803 Uiso 1.00 calc . . . H(52) H 0.1956 0.0582 -0.1224 0.0666 Uiso 1.00 calc . . . H(53) H 0.3485 0.2251 -0.1611 0.0803 Uiso 1.00 calc . . . H(54) H 0.5122 0.2960 -0.1438 0.0945 Uiso 1.00 calc . . . H(55) H 0.6934 0.2858 -0.2148 0.1047 Uiso 1.00 calc . . . H(56) H 0.7165 0.2034 -0.3025 0.0870 Uiso 1.00 calc . . . H(57) H 0.5597 0.1283 -0.3177 0.0692 Uiso 1.00 calc . . . H(58) H 0.8076 -0.5016 -0.1901 0.0808 Uiso 1.00 calc . . . H(59) H 0.7646 -0.5655 -0.0863 0.0989 Uiso 1.00 calc . . . H(60) H 0.5617 -0.5604 -0.0380 0.1074 Uiso 1.00 calc . . . H(61) H 0.3999 -0.4983 -0.0930 0.0982 Uiso 1.00 calc . . . H(62) H 0.4411 -0.4356 -0.1956 0.0835 Uiso 1.00 calc . . . H(63) H 0.7584 -0.5889 -0.3203 0.1014 Uiso 1.00 calc . . . H(64) H 0.9586 -0.6745 -0.3506 0.1344 Uiso 1.00 calc . . . H(65) H 1.1266 -0.6003 -0.3638 0.1407 Uiso 1.00 calc . . . H(66) H 1.1096 -0.4414 -0.3411 0.1252 Uiso 1.00 calc . . . H(67) H 0.9080 -0.3540 -0.3081 0.0987 Uiso 1.00 calc . . . H(68) H 0.5850 -0.3298 -0.3968 0.1010 Uiso 1.00 calc . . . H(69) H 0.4689 -0.3839 -0.4602 0.1287 Uiso 1.00 calc . . . H(70) H 0.3775 -0.5192 -0.4290 0.1617 Uiso 1.00 calc . . . H(71) H 0.4005 -0.6051 -0.3354 0.1517 Uiso 1.00 calc . . . H(72) H 0.5132 -0.5522 -0.2692 0.1227 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0348(2) 0.0407(2) 0.0416(2) -0.0026(1) -0.0091(2) -0.0064(2) Ir(2) 0.0447(2) 0.0500(2) 0.0355(2) 0.0034(2) -0.0101(2) -0.0107(2) S(1) 0.037(1) 0.050(1) 0.036(1) -0.0035(9) -0.0095(10) -0.0068(9) S(2) 0.042(1) 0.042(1) 0.042(1) -0.0028(9) -0.011(1) -0.0050(9) S(3) 0.041(1) 0.052(1) 0.105(2) -0.006(1) -0.022(1) 0.001(1) S(4) 0.079(2) 0.075(2) 0.043(2) -0.006(1) 0.006(1) -0.018(1) P(1) 0.046(1) 0.042(1) 0.044(1) -0.0014(10) -0.010(1) -0.007(1) P(2) 0.062(2) 0.051(1) 0.048(2) 0.009(1) -0.019(1) -0.013(1) C(1) 0.044(5) 0.051(5) 0.032(5) -0.010(4) -0.007(4) -0.008(4) C(2) 0.040(5) 0.042(5) 0.038(5) -0.006(4) -0.006(4) -0.005(4) C(3) 0.059(6) 0.072(6) 0.039(6) -0.012(5) -0.006(5) -0.016(5) C(4) 0.053(6) 0.079(7) 0.054(7) -0.015(5) -0.018(5) -0.020(5) C(5) 0.053(6) 0.085(7) 0.057(7) -0.021(5) -0.016(5) -0.015(6) C(6) 0.043(5) 0.061(6) 0.040(5) -0.011(4) -0.005(4) -0.006(4) C(7) 0.042(5) 0.040(4) 0.036(5) 0.001(4) -0.007(4) -0.008(4) C(8) 0.10(1) 0.14(1) 0.077(10) -0.041(9) -0.027(8) -0.035(8) C(9) 0.045(6) 0.100(8) 0.055(7) -0.015(5) -0.007(5) -0.013(6) C(10) 0.047(5) 0.038(4) 0.039(5) -0.005(4) -0.013(4) -0.005(4) C(11) 0.044(5) 0.047(5) 0.041(5) -0.006(4) -0.010(4) -0.006(4) C(12) 0.047(6) 0.083(7) 0.040(6) -0.012(5) -0.013(5) 0.000(5) C(13) 0.062(7) 0.111(9) 0.040(6) -0.030(6) -0.015(5) -0.006(6) C(14) 0.071(7) 0.087(8) 0.036(6) -0.027(6) -0.003(5) -0.005(5) C(15) 0.055(6) 0.050(5) 0.037(5) -0.009(4) -0.007(5) -0.002(4) C(16) 0.038(5) 0.053(5) 0.045(6) 0.004(4) -0.016(4) -0.011(4) C(17) 0.083(9) 0.26(2) 0.045(8) -0.07(1) -0.022(7) -0.002(10) C(18) 0.053(6) 0.058(6) 0.064(7) -0.011(5) -0.003(5) 0.002(5) C(19) 0.042(5) 0.056(6) 0.079(8) -0.011(4) -0.014(6) -0.003(5) C(20) 0.050(7) 0.077(8) 0.093(10) -0.014(6) -0.019(7) 0.008(7) C(21) 0.082(10) 0.09(1) 0.17(2) -0.043(8) -0.07(1) 0.05(1) C(22) 0.12(1) 0.066(10) 0.21(2) -0.016(9) -0.09(2) -0.02(1) C(23) 0.10(1) 0.09(1) 0.15(2) -0.001(9) -0.06(1) -0.04(1) C(24) 0.062(8) 0.089(9) 0.10(1) -0.015(7) -0.018(8) -0.023(8) C(25) 0.062(8) 0.14(1) 0.10(1) -0.024(8) -0.011(8) 0.011(9) C(26) 0.27(2) 0.059(10) 0.39(4) -0.05(1) -0.19(2) 0.03(1) C(27) 0.08(1) 0.16(1) 0.14(2) -0.007(9) -0.03(1) -0.08(1) C(28) 0.061(7) 0.079(7) 0.036(6) 0.004(5) 0.000(5) -0.014(5) C(29) 0.077(8) 0.079(8) 0.040(6) 0.000(6) 0.006(6) -0.002(5) C(30) 0.09(1) 0.098(10) 0.064(9) -0.012(8) 0.016(7) 0.008(7) C(31) 0.19(2) 0.077(10) 0.051(8) 0.01(1) 0.02(1) 0.010(7) C(32) 0.13(1) 0.11(1) 0.044(8) 0.047(10) -0.002(9) -0.001(8) C(33) 0.062(7) 0.12(1) 0.036(6) 0.016(7) -0.001(5) -0.021(6) C(34) 0.064(8) 0.13(1) 0.072(9) -0.012(7) 0.009(7) -0.008(8) C(35) 0.30(3) 0.08(1) 0.15(2) 0.04(1) 0.06(2) 0.02(1) C(36) 0.066(9) 0.21(2) 0.07(1) 0.019(9) -0.028(8) -0.022(10) C(37) 0.051(6) 0.048(5) 0.050(6) 0.004(4) -0.015(5) -0.008(4) C(38) 0.102(9) 0.070(7) 0.077(9) -0.020(6) -0.046(8) -0.004(6) C(39) 0.12(1) 0.10(1) 0.09(1) -0.015(9) -0.054(9) -0.020(8) C(40) 0.13(1) 0.082(9) 0.060(9) -0.001(8) -0.038(8) -0.005(7) C(41) 0.11(1) 0.072(7) 0.045(7) 0.008(7) -0.010(7) 0.004(6) C(42) 0.081(8) 0.059(6) 0.046(6) -0.007(5) -0.019(6) -0.003(5) C(43) 0.040(5) 0.048(5) 0.056(6) 0.004(4) -0.013(5) -0.011(4) C(44) 0.080(8) 0.063(7) 0.066(8) 0.023(6) -0.005(6) 0.001(6) C(45) 0.086(9) 0.067(8) 0.12(1) 0.030(7) -0.002(9) -0.001(8) C(46) 0.066(8) 0.085(9) 0.09(1) 0.013(6) 0.017(7) -0.024(7) C(47) 0.054(6) 0.075(7) 0.066(8) 0.002(5) -0.001(6) -0.017(6) C(48) 0.056(6) 0.063(6) 0.048(6) -0.008(5) -0.011(5) -0.010(5) C(49) 0.057(6) 0.043(5) 0.051(6) -0.012(4) -0.016(5) 0.003(4) C(50) 0.084(8) 0.052(6) 0.067(8) -0.017(5) -0.007(6) -0.011(5) C(51) 0.11(1) 0.080(8) 0.063(8) -0.047(7) -0.024(8) -0.008(6) C(52) 0.11(1) 0.072(8) 0.10(1) -0.048(7) -0.048(9) 0.021(7) C(53) 0.070(8) 0.078(8) 0.068(8) -0.029(6) -0.002(6) 0.010(6) C(54) 0.058(6) 0.049(5) 0.067(7) -0.013(5) -0.008(6) 0.000(5) C(55) 0.075(7) 0.041(5) 0.052(6) 0.001(5) -0.009(6) -0.008(4) C(56) 0.083(8) 0.056(6) 0.056(7) 0.010(5) -0.011(6) -0.011(5) C(57) 0.12(1) 0.059(7) 0.065(9) 0.009(7) -0.025(8) -0.003(6) C(58) 0.15(1) 0.055(7) 0.053(8) -0.010(8) 0.001(9) -0.003(6) C(59) 0.11(1) 0.048(6) 0.075(9) -0.013(6) 0.012(8) -0.015(6) C(60) 0.078(8) 0.055(6) 0.076(9) -0.007(5) -0.014(7) -0.009(6) C(61) 0.079(8) 0.076(7) 0.040(6) 0.019(6) -0.014(6) -0.013(5) C(62) 0.106(10) 0.060(7) 0.071(8) 0.026(6) -0.003(7) -0.020(6) C(63) 0.15(1) 0.074(9) 0.08(1) 0.048(10) 0.00(1) -0.008(7) C(64) 0.10(1) 0.15(2) 0.07(1) 0.06(1) -0.018(10) -0.02(1) C(65) 0.078(9) 0.15(1) 0.073(10) 0.039(9) -0.010(7) -0.037(9) C(66) 0.076(8) 0.097(9) 0.063(8) 0.035(7) -0.023(7) -0.027(7) C(67) 0.092(8) 0.048(6) 0.072(8) 0.002(5) -0.040(7) -0.019(5) C(68) 0.11(1) 0.093(9) 0.061(8) -0.016(7) -0.034(8) -0.014(7) C(69) 0.12(1) 0.11(1) 0.09(1) 0.007(9) -0.045(10) -0.036(9) C(70) 0.19(2) 0.11(1) 0.14(2) -0.03(1) -0.09(1) -0.04(1) C(71) 0.18(2) 0.078(9) 0.16(2) -0.031(10) -0.10(1) -0.026(10) C(72) 0.17(1) 0.057(7) 0.09(1) -0.021(8) -0.06(1) -0.006(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) S(1) 2.353(2) . . yes Ir(1) S(2) 2.413(2) . . yes Ir(1) S(3) 2.296(3) . . yes Ir(1) P(1) 2.294(2) . . yes Ir(1) C(7) 2.083(8) . . yes Ir(2) S(1) 2.420(2) . . yes Ir(2) S(2) 2.339(2) . . yes Ir(2) S(4) 2.310(3) . . yes Ir(2) P(2) 2.295(3) . . yes Ir(2) C(16) 2.079(8) . . yes Cl(1) Cl(2) 2.1608(4) . 2_564 yes Cl(1) C(73) 1.8288(6) . . yes Cl(2) C(73) 1.709 . . yes S(1) C(1) 1.792(8) . . yes S(2) C(10) 1.780(8) . . yes S(3) C(19) 1.785(10) . . yes S(4) C(28) 1.75(1) . . yes P(1) C(37) 1.836(9) . . yes P(1) C(43) 1.843(9) . . yes P(1) C(49) 1.826(9) . . yes P(2) C(55) 1.83(1) . . yes P(2) C(61) 1.82(1) . . yes P(2) C(67) 1.84(1) . . yes C(1) C(2) 1.40(1) . . yes C(1) C(6) 1.41(1) . . yes C(2) C(3) 1.37(1) . . yes C(2) C(7) 1.50(1) . . yes C(3) C(4) 1.38(1) . . yes C(3) H(1) 0.950 . . no C(4) C(5) 1.40(1) . . yes C(4) C(8) 1.51(1) . . yes C(5) C(6) 1.38(1) . . yes C(5) H(2) 0.950 . . no C(6) C(9) 1.50(1) . . yes C(7) H(3) 0.950 . . no C(7) H(4) 0.950 . . no C(8) H(5) 0.950 . . no C(8) H(6) 0.950 . . no C(8) H(7) 0.951 . . no C(9) H(8) 0.950 . . no C(9) H(9) 0.950 . . no C(9) H(10) 0.950 . . no C(10) C(11) 1.38(1) . . yes C(10) C(15) 1.41(1) . . yes C(11) C(12) 1.38(1) . . yes C(11) C(16) 1.50(1) . . yes C(12) C(13) 1.39(1) . . yes C(12) H(11) 0.950 . . no C(13) C(14) 1.38(1) . . yes C(13) C(17) 1.51(1) . . yes C(14) C(15) 1.39(1) . . yes C(14) H(12) 0.950 . . no C(15) C(18) 1.51(1) . . yes C(16) H(13) 0.950 . . no C(16) H(14) 0.950 . . no C(17) H(15) 0.951 . . no C(17) H(16) 0.951 . . no C(17) H(17) 0.948 . . no C(18) H(18) 0.950 . . no C(18) H(19) 0.950 . . no C(18) H(20) 0.950 . . no C(19) C(20) 1.37(1) . . yes C(19) C(24) 1.40(2) . . yes C(20) C(21) 1.44(2) . . yes C(20) C(25) 1.50(2) . . yes C(21) C(22) 1.36(2) . . yes C(21) H(21) 0.950 . . no C(22) C(23) 1.33(2) . . yes C(22) C(26) 1.56(2) . . yes C(23) C(24) 1.38(2) . . yes C(23) H(22) 0.950 . . no C(24) C(27) 1.47(2) . . yes C(25) H(23) 0.949 . . no C(25) H(24) 0.949 . . no C(25) H(25) 0.950 . . no C(26) H(26) 0.960 . . no C(26) H(27) 0.947 . . no C(26) H(28) 0.946 . . no C(27) H(29) 0.950 . . no C(27) H(30) 0.950 . . no C(27) H(31) 0.949 . . no C(28) C(29) 1.40(1) . . yes C(28) C(33) 1.42(1) . . yes C(29) C(30) 1.38(2) . . yes C(29) C(34) 1.52(2) . . yes C(30) C(31) 1.37(2) . . yes C(30) H(32) 0.950 . . no C(31) C(32) 1.34(2) . . yes C(31) C(35) 1.53(2) . . yes C(32) C(33) 1.39(2) . . yes C(32) H(33) 0.950 . . no C(33) C(36) 1.46(2) . . yes C(34) H(34) 0.950 . . no C(34) H(35) 0.951 . . no C(34) H(36) 0.950 . . no C(35) H(37) 0.949 . . no C(35) H(38) 0.951 . . no C(35) H(39) 0.949 . . no C(36) H(40) 0.952 . . no C(36) H(41) 0.948 . . no C(36) H(42) 0.947 . . no C(37) C(38) 1.40(1) . . yes C(37) C(42) 1.35(1) . . yes C(38) C(39) 1.39(2) . . yes C(38) H(43) 0.950 . . no C(39) C(40) 1.36(2) . . yes C(39) H(44) 0.950 . . no C(40) C(41) 1.33(2) . . yes C(40) H(45) 0.950 . . no C(41) C(42) 1.39(1) . . yes C(41) H(46) 0.950 . . no C(42) H(47) 0.951 . . no C(43) C(44) 1.39(1) . . yes C(43) C(48) 1.39(1) . . yes C(44) C(45) 1.38(2) . . yes C(44) H(48) 0.950 . . no C(45) C(46) 1.36(2) . . yes C(45) H(49) 0.950 . . no C(46) C(47) 1.35(1) . . yes C(46) H(50) 0.950 . . no C(47) C(48) 1.38(1) . . yes C(47) H(51) 0.950 . . no C(48) H(52) 0.950 . . no C(49) C(50) 1.39(1) . . yes C(49) C(54) 1.40(1) . . yes C(50) C(51) 1.39(1) . . yes C(50) H(53) 0.950 . . no C(51) C(52) 1.37(2) . . yes C(51) H(54) 0.950 . . no C(52) C(53) 1.38(2) . . yes C(52) H(55) 0.950 . . no C(53) C(54) 1.36(1) . . yes C(53) H(56) 0.950 . . no C(54) H(57) 0.950 . . no C(55) C(56) 1.39(1) . . yes C(55) C(60) 1.37(1) . . yes C(56) C(57) 1.40(2) . . yes C(56) H(58) 0.950 . . no C(57) C(58) 1.36(2) . . yes C(57) H(59) 0.950 . . no C(58) C(59) 1.38(2) . . yes C(58) H(60) 0.950 . . no C(59) C(60) 1.38(2) . . yes C(59) H(61) 0.950 . . no C(60) H(62) 0.950 . . no C(61) C(62) 1.38(1) . . yes C(61) C(66) 1.40(2) . . yes C(62) C(63) 1.41(2) . . yes C(62) H(63) 0.951 . . no C(63) C(64) 1.34(2) . . yes C(63) H(64) 0.950 . . no C(64) C(65) 1.37(2) . . yes C(64) H(65) 0.950 . . no C(65) C(66) 1.43(1) . . yes C(65) H(66) 0.949 . . no C(66) H(67) 0.950 . . no C(67) C(68) 1.39(1) . . yes C(67) C(72) 1.39(2) . . yes C(68) C(69) 1.39(2) . . yes C(68) H(68) 0.950 . . no C(69) C(70) 1.37(2) . . yes C(69) H(69) 0.950 . . no C(70) C(71) 1.34(2) . . yes C(70) H(70) 0.950 . . no C(71) C(72) 1.41(2) . . yes C(71) H(71) 0.950 . . no C(72) H(72) 0.950 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ir(1) S(2) 81.26(7) . . . yes S(1) Ir(1) S(3) 158.61(10) . . . yes S(1) Ir(1) P(1) 93.49(8) . . . yes S(1) Ir(1) C(7) 84.1(2) . . . yes S(2) Ir(1) S(3) 95.75(8) . . . yes S(2) Ir(1) P(1) 174.40(8) . . . yes S(2) Ir(1) C(7) 90.9(2) . . . yes S(3) Ir(1) P(1) 88.43(9) . . . yes S(3) Ir(1) C(7) 117.2(2) . . . yes P(1) Ir(1) C(7) 90.5(2) . . . yes S(1) Ir(2) S(2) 81.42(7) . . . yes S(1) Ir(2) S(4) 95.30(9) . . . yes S(1) Ir(2) P(2) 172.92(9) . . . yes S(1) Ir(2) C(16) 90.8(2) . . . yes S(2) Ir(2) S(4) 157.37(9) . . . yes S(2) Ir(2) P(2) 91.71(9) . . . yes S(2) Ir(2) C(16) 84.1(2) . . . yes S(4) Ir(2) P(2) 90.39(10) . . . yes S(4) Ir(2) C(16) 118.4(3) . . . yes P(2) Ir(2) C(16) 90.2(2) . . . yes Cl(2) Cl(1) C(73) 49.89(1) 2_564 . . yes Cl(1) Cl(2) C(73) 54.91(1) 2_564 . . yes Ir(1) S(1) Ir(2) 92.99(7) . . . yes Ir(1) S(1) C(1) 101.5(3) . . . yes Ir(2) S(1) C(1) 111.8(3) . . . yes Ir(1) S(2) Ir(2) 93.52(8) . . . yes Ir(1) S(2) C(10) 111.6(3) . . . yes Ir(2) S(2) C(10) 101.8(3) . . . yes Ir(1) S(3) C(19) 113.3(3) . . . yes Ir(2) S(4) C(28) 112.0(3) . . . yes Ir(1) P(1) C(37) 118.3(3) . . . yes Ir(1) P(1) C(43) 114.7(3) . . . yes Ir(1) P(1) C(49) 112.0(3) . . . yes C(37) P(1) C(43) 102.7(4) . . . yes C(37) P(1) C(49) 104.1(4) . . . yes C(43) P(1) C(49) 103.5(4) . . . yes Ir(2) P(2) C(55) 112.0(3) . . . yes Ir(2) P(2) C(61) 117.6(4) . . . yes Ir(2) P(2) C(67) 117.1(3) . . . yes C(55) P(2) C(61) 102.1(5) . . . yes C(55) P(2) C(67) 105.0(5) . . . yes C(61) P(2) C(67) 101.2(5) . . . yes S(1) C(1) C(2) 116.6(6) . . . yes S(1) C(1) C(6) 122.7(7) . . . yes C(2) C(1) C(6) 120.6(8) . . . yes C(1) C(2) C(3) 118.6(8) . . . yes C(1) C(2) C(7) 120.5(7) . . . yes C(3) C(2) C(7) 120.9(8) . . . yes C(2) C(3) C(4) 122.5(9) . . . yes C(2) C(3) H(1) 118.8 . . . no C(4) C(3) H(1) 118.8 . . . no C(3) C(4) C(5) 118.1(9) . . . yes C(3) C(4) C(8) 120.7(10) . . . yes C(5) C(4) C(8) 121.2(9) . . . yes C(4) C(5) C(6) 121.5(9) . . . yes C(4) C(5) H(2) 119.3 . . . no C(6) C(5) H(2) 119.3 . . . no C(1) C(6) C(5) 118.5(9) . . . yes C(1) C(6) C(9) 120.9(8) . . . yes C(5) C(6) C(9) 120.6(8) . . . yes Ir(1) C(7) C(2) 117.1(6) . . . yes Ir(1) C(7) H(3) 107.5 . . . no Ir(1) C(7) H(4) 107.5 . . . no C(2) C(7) H(3) 107.5 . . . no C(2) C(7) H(4) 107.5 . . . no H(3) C(7) H(4) 109.4 . . . no C(4) C(8) H(5) 109.5 . . . no C(4) C(8) H(6) 109.5 . . . no C(4) C(8) H(7) 109.5 . . . no H(5) C(8) H(6) 109.5 . . . no H(5) C(8) H(7) 109.4 . . . no H(6) C(8) H(7) 109.4 . . . no C(6) C(9) H(8) 109.5 . . . no C(6) C(9) H(9) 109.5 . . . no C(6) C(9) H(10) 109.5 . . . no H(8) C(9) H(9) 109.5 . . . no H(8) C(9) H(10) 109.5 . . . no H(9) C(9) H(10) 109.4 . . . no S(2) C(10) C(11) 116.3(7) . . . yes S(2) C(10) C(15) 122.4(7) . . . yes C(11) C(10) C(15) 121.3(8) . . . yes C(10) C(11) C(12) 118.7(8) . . . yes C(10) C(11) C(16) 121.4(8) . . . yes C(12) C(11) C(16) 119.9(8) . . . yes C(11) C(12) C(13) 121.9(9) . . . yes C(11) C(12) H(11) 119.0 . . . no C(13) C(12) H(11) 119.0 . . . no C(12) C(13) C(14) 118.3(9) . . . yes C(12) C(13) C(17) 122.2(10) . . . yes C(14) C(13) C(17) 119(1) . . . yes C(13) C(14) C(15) 121.9(9) . . . yes C(13) C(14) H(12) 119.0 . . . no C(15) C(14) H(12) 119.1 . . . no C(10) C(15) C(14) 117.7(9) . . . yes C(10) C(15) C(18) 121.6(8) . . . yes C(14) C(15) C(18) 120.7(9) . . . yes Ir(2) C(16) C(11) 116.3(6) . . . yes Ir(2) C(16) H(13) 107.7 . . . no Ir(2) C(16) H(14) 107.7 . . . no C(11) C(16) H(13) 107.8 . . . no C(11) C(16) H(14) 107.8 . . . no H(13) C(16) H(14) 109.5 . . . no C(13) C(17) H(15) 109.4 . . . no C(13) C(17) H(16) 109.4 . . . no C(13) C(17) H(17) 109.6 . . . no H(15) C(17) H(16) 109.3 . . . no H(15) C(17) H(17) 109.5 . . . no H(16) C(17) H(17) 109.6 . . . no C(15) C(18) H(18) 109.5 . . . no C(15) C(18) H(19) 109.5 . . . no C(15) C(18) H(20) 109.5 . . . no H(18) C(18) H(19) 109.5 . . . no H(18) C(18) H(20) 109.5 . . . no H(19) C(18) H(20) 109.4 . . . no S(3) C(19) C(20) 120.4(9) . . . yes S(3) C(19) C(24) 119.0(10) . . . yes C(20) C(19) C(24) 120(1) . . . yes C(19) C(20) C(21) 117(1) . . . yes C(19) C(20) C(25) 123(1) . . . yes C(21) C(20) C(25) 119(1) . . . yes C(20) C(21) C(22) 120(1) . . . yes C(20) C(21) H(21) 120.1 . . . no C(22) C(21) H(21) 119.8 . . . no C(21) C(22) C(23) 121(1) . . . yes C(21) C(22) C(26) 115(2) . . . yes C(23) C(22) C(26) 122(2) . . . yes C(22) C(23) C(24) 120(1) . . . yes C(22) C(23) H(22) 119.9 . . . no C(24) C(23) H(22) 119.5 . . . no C(19) C(24) C(23) 119(1) . . . yes C(19) C(24) C(27) 123(1) . . . yes C(23) C(24) C(27) 116(1) . . . yes C(20) C(25) H(23) 109.4 . . . no C(20) C(25) H(24) 109.4 . . . no C(20) C(25) H(25) 109.3 . . . no H(23) C(25) H(24) 109.6 . . . no H(23) C(25) H(25) 109.5 . . . no H(24) C(25) H(25) 109.5 . . . no C(22) C(26) H(26) 109.1 . . . no C(22) C(26) H(27) 109.9 . . . no C(22) C(26) H(28) 109.9 . . . no H(26) C(26) H(27) 108.9 . . . no H(26) C(26) H(28) 109.0 . . . no H(27) C(26) H(28) 110.0 . . . no C(24) C(27) H(29) 109.4 . . . no C(24) C(27) H(30) 109.4 . . . no C(24) C(27) H(31) 109.4 . . . no H(29) C(27) H(30) 109.5 . . . no H(29) C(27) H(31) 109.6 . . . no H(30) C(27) H(31) 109.5 . . . no S(4) C(28) C(29) 120.2(8) . . . yes S(4) C(28) C(33) 121.2(10) . . . yes C(29) C(28) C(33) 118(1) . . . yes C(28) C(29) C(30) 120(1) . . . yes C(28) C(29) C(34) 120(1) . . . yes C(30) C(29) C(34) 119(1) . . . yes C(29) C(30) C(31) 121(1) . . . yes C(29) C(30) H(32) 119.3 . . . no C(31) C(30) H(32) 119.3 . . . no C(30) C(31) C(32) 118(1) . . . yes C(30) C(31) C(35) 121(1) . . . yes C(32) C(31) C(35) 120(1) . . . yes C(31) C(32) C(33) 123(1) . . . yes C(31) C(32) H(33) 118.1 . . . no C(33) C(32) H(33) 118.2 . . . no C(28) C(33) C(32) 117(1) . . . yes C(28) C(33) C(36) 121(1) . . . yes C(32) C(33) C(36) 121(1) . . . yes C(29) C(34) H(34) 109.5 . . . no C(29) C(34) H(35) 109.5 . . . no C(29) C(34) H(36) 109.6 . . . no H(34) C(34) H(35) 109.4 . . . no H(34) C(34) H(36) 109.5 . . . no H(35) C(34) H(36) 109.4 . . . no C(31) C(35) H(37) 109.4 . . . no C(31) C(35) H(38) 109.3 . . . no C(31) C(35) H(39) 109.5 . . . no H(37) C(35) H(38) 109.4 . . . no H(37) C(35) H(39) 109.6 . . . no H(38) C(35) H(39) 109.5 . . . no C(33) C(36) H(40) 109.2 . . . no C(33) C(36) H(41) 109.4 . . . no C(33) C(36) H(42) 109.5 . . . no H(40) C(36) H(41) 109.4 . . . no H(40) C(36) H(42) 109.6 . . . no H(41) C(36) H(42) 109.9 . . . no P(1) C(37) C(38) 118.2(8) . . . yes P(1) C(37) C(42) 123.1(7) . . . yes C(38) C(37) C(42) 118.6(9) . . . yes C(37) C(38) C(39) 118(1) . . . yes C(37) C(38) H(43) 120.8 . . . no C(39) C(38) H(43) 120.8 . . . no C(38) C(39) C(40) 121(1) . . . yes C(38) C(39) H(44) 119.1 . . . no C(40) C(39) H(44) 119.0 . . . no C(39) C(40) C(41) 119(1) . . . yes C(39) C(40) H(45) 120.5 . . . no C(41) C(40) H(45) 120.4 . . . no C(40) C(41) C(42) 120(1) . . . yes C(40) C(41) H(46) 119.5 . . . no C(42) C(41) H(46) 119.6 . . . no C(37) C(42) C(41) 121(1) . . . yes C(37) C(42) H(47) 119.4 . . . no C(41) C(42) H(47) 119.3 . . . no P(1) C(43) C(44) 121.1(8) . . . yes P(1) C(43) C(48) 121.1(7) . . . yes C(44) C(43) C(48) 117.7(9) . . . yes C(43) C(44) C(45) 119(1) . . . yes C(43) C(44) H(48) 120.1 . . . no C(45) C(44) H(48) 120.1 . . . no C(44) C(45) C(46) 121(1) . . . yes C(44) C(45) H(49) 119.2 . . . no C(46) C(45) H(49) 119.2 . . . no C(45) C(46) C(47) 119(1) . . . yes C(45) C(46) H(50) 120.3 . . . no C(47) C(46) H(50) 120.4 . . . no C(46) C(47) C(48) 120(1) . . . yes C(46) C(47) H(51) 119.6 . . . no C(48) C(47) H(51) 119.6 . . . no C(43) C(48) C(47) 120.8(9) . . . yes C(43) C(48) H(52) 119.6 . . . no C(47) C(48) H(52) 119.6 . . . no P(1) C(49) C(50) 121.3(8) . . . yes P(1) C(49) C(54) 119.8(7) . . . yes C(50) C(49) C(54) 118.3(9) . . . yes C(49) C(50) C(51) 119(1) . . . yes C(49) C(50) H(53) 120.0 . . . no C(51) C(50) H(53) 120.0 . . . no C(50) C(51) C(52) 119(1) . . . yes C(50) C(51) H(54) 120.2 . . . no C(52) C(51) H(54) 120.1 . . . no C(51) C(52) C(53) 120(1) . . . yes C(51) C(52) H(55) 119.5 . . . no C(53) C(52) H(55) 119.5 . . . no C(52) C(53) C(54) 119(1) . . . yes C(52) C(53) H(56) 120.4 . . . no C(54) C(53) H(56) 120.4 . . . no C(49) C(54) C(53) 121(1) . . . yes C(49) C(54) H(57) 119.1 . . . no C(53) C(54) H(57) 119.1 . . . no P(2) C(55) C(56) 118.9(9) . . . yes P(2) C(55) C(60) 120.9(8) . . . yes C(56) C(55) C(60) 119(1) . . . yes C(55) C(56) C(57) 119(1) . . . yes C(55) C(56) H(58) 120.2 . . . no C(57) C(56) H(58) 120.2 . . . no C(56) C(57) C(58) 119(1) . . . yes C(56) C(57) H(59) 120.1 . . . no C(58) C(57) H(59) 120.0 . . . no C(57) C(58) C(59) 120(1) . . . yes C(57) C(58) H(60) 119.9 . . . no C(59) C(58) H(60) 119.8 . . . no C(58) C(59) C(60) 120(1) . . . yes C(58) C(59) H(61) 119.9 . . . no C(60) C(59) H(61) 119.9 . . . no C(55) C(60) C(59) 120(1) . . . yes C(55) C(60) H(62) 119.8 . . . no C(59) C(60) H(62) 119.8 . . . no P(2) C(61) C(62) 121(1) . . . yes P(2) C(61) C(66) 120.3(8) . . . yes C(62) C(61) C(66) 118(1) . . . yes C(61) C(62) C(63) 120(1) . . . yes C(61) C(62) H(63) 120.0 . . . no C(63) C(62) H(63) 120.0 . . . no C(62) C(63) C(64) 120(1) . . . yes C(62) C(63) H(64) 119.6 . . . no C(64) C(63) H(64) 119.8 . . . no C(63) C(64) C(65) 122(1) . . . yes C(63) C(64) H(65) 118.6 . . . no C(65) C(64) H(65) 119.0 . . . no C(64) C(65) C(66) 117(1) . . . yes C(64) C(65) H(66) 121.3 . . . no C(66) C(65) H(66) 121.5 . . . no C(61) C(66) C(65) 121(1) . . . yes C(61) C(66) H(67) 119.3 . . . no C(65) C(66) H(67) 119.2 . . . no P(2) C(67) C(68) 118.5(9) . . . yes P(2) C(67) C(72) 122.7(9) . . . yes C(68) C(67) C(72) 118(1) . . . yes C(67) C(68) C(69) 118(1) . . . yes C(67) C(68) H(68) 120.6 . . . no C(69) C(68) H(68) 120.6 . . . no C(68) C(69) C(70) 121(1) . . . yes C(68) C(69) H(69) 119.3 . . . no C(70) C(69) H(69) 119.3 . . . no C(69) C(70) C(71) 120(1) . . . yes C(69) C(70) H(70) 119.7 . . . no C(71) C(70) H(70) 119.7 . . . no C(70) C(71) C(72) 119(1) . . . yes C(70) C(71) H(71) 120.2 . . . no C(72) C(71) H(71) 120.3 . . . no C(67) C(72) C(71) 120(1) . . . yes C(67) C(72) H(72) 119.5 . . . no C(71) C(72) H(72) 119.5 . . . no Cl(1) C(73) Cl(1) 180.0 . . 2_564 yes Cl(1) C(73) Cl(2) 104.802(1) . . . yes Cl(1) C(73) Cl(2) 75.198(1) . . 2_564 yes Cl(1) C(73) Cl(2) 75.198(1) 2_564 . . yes Cl(1) C(73) Cl(2) 104.802(1) 2_564 . 2_564 yes Cl(2) C(73) Cl(2) 180.0 . . 2_564 yes #------------------------------------------------------------------------------ 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 Ir(1) S(1) Ir(2) S(2) -24.90(7) . . . . yes Ir(1) S(1) Ir(2) S(4) 132.54(9) . . . . yes Ir(1) S(1) Ir(2) P(2) -10.8(7) . . . . yes Ir(1) S(1) Ir(2) C(16) -108.8(3) . . . . yes Ir(1) S(1) C(1) C(2) -1.8(7) . . . . yes Ir(1) S(1) C(1) C(6) -177.0(7) . . . . yes Ir(1) S(2) Ir(2) S(1) 24.25(7) . . . . yes Ir(1) S(2) Ir(2) S(4) -58.9(2) . . . . yes Ir(1) S(2) Ir(2) P(2) -154.02(8) . . . . yes Ir(1) S(2) Ir(2) C(16) 115.9(2) . . . . yes Ir(1) S(2) C(10) C(11) -100.4(6) . . . . yes Ir(1) S(2) C(10) C(15) 82.0(7) . . . . yes Ir(1) S(3) C(19) C(20) 110.2(8) . . . . yes Ir(1) S(3) C(19) C(24) -74.9(9) . . . . yes Ir(1) P(1) C(37) C(38) 43.6(9) . . . . yes Ir(1) P(1) C(37) C(42) -140.9(8) . . . . yes Ir(1) P(1) C(43) C(44) -155.6(8) . . . . yes Ir(1) P(1) C(43) C(48) 26.2(9) . . . . yes Ir(1) P(1) C(49) C(50) -98.1(8) . . . . yes Ir(1) P(1) C(49) C(54) 73.0(8) . . . . yes Ir(1) C(7) C(2) C(1) 4.1(10) . . . . yes Ir(1) C(7) C(2) C(3) -176.9(7) . . . . yes Ir(2) S(1) Ir(1) S(2) 24.09(7) . . . . yes Ir(2) S(1) Ir(1) S(3) -59.3(2) . . . . yes Ir(2) S(1) Ir(1) P(1) -153.95(8) . . . . yes Ir(2) S(1) Ir(1) C(7) 115.9(2) . . . . yes Ir(2) S(1) C(1) C(2) -99.8(6) . . . . yes Ir(2) S(1) C(1) C(6) 85.0(7) . . . . yes Ir(2) S(2) Ir(1) S(1) -25.00(7) . . . . yes Ir(2) S(2) Ir(1) S(3) 133.65(10) . . . . yes Ir(2) S(2) Ir(1) P(1) -4.5(8) . . . . yes Ir(2) S(2) Ir(1) C(7) -108.9(2) . . . . yes Ir(2) S(2) C(10) C(11) -1.7(7) . . . . yes Ir(2) S(2) C(10) C(15) -179.4(6) . . . . yes Ir(2) S(4) C(28) C(29) 111.0(8) . . . . yes Ir(2) S(4) C(28) C(33) -73.1(9) . . . . yes Ir(2) P(2) C(55) C(56) -93.3(8) . . . . yes Ir(2) P(2) C(55) C(60) 77.9(9) . . . . yes Ir(2) P(2) C(61) C(62) -169.3(8) . . . . yes Ir(2) P(2) C(61) C(66) 12(1) . . . . yes Ir(2) P(2) C(67) C(68) 41(1) . . . . yes Ir(2) P(2) C(67) C(72) -140.0(10) . . . . yes Ir(2) C(16) C(11) C(10) 4(1) . . . . yes Ir(2) C(16) C(11) C(12) -176.1(7) . . . . yes S(1) Ir(1) S(2) C(10) 79.2(3) . . . . yes S(1) Ir(1) S(3) C(19) 78.0(5) . . . . yes S(1) Ir(1) P(1) C(37) 82.2(4) . . . . yes S(1) Ir(1) P(1) C(43) -156.4(3) . . . . yes S(1) Ir(1) P(1) C(49) -38.8(4) . . . . yes S(1) Ir(1) C(7) C(2) -4.0(5) . . . . yes S(1) Ir(2) S(2) C(10) -88.7(3) . . . . yes S(1) Ir(2) S(4) C(28) -2.9(4) . . . . yes S(1) Ir(2) P(2) C(55) -49.5(8) . . . . yes S(1) Ir(2) P(2) C(61) -167.2(7) . . . . yes S(1) Ir(2) P(2) C(67) 71.8(8) . . . . yes S(1) Ir(2) C(16) C(11) 77.1(6) . . . . yes S(1) C(1) C(2) C(3) 179.8(7) . . . . yes S(1) C(1) C(2) C(7) -1(1) . . . . yes S(1) C(1) C(6) C(5) 179.9(7) . . . . yes S(1) C(1) C(6) C(9) 0(1) . . . . yes S(2) Ir(1) S(1) C(1) -88.9(3) . . . . yes S(2) Ir(1) S(3) C(19) -2.7(4) . . . . yes S(2) Ir(1) P(1) C(37) 62.0(9) . . . . yes S(2) Ir(1) P(1) C(43) -176.6(8) . . . . yes S(2) Ir(1) P(1) C(49) -59.0(9) . . . . yes S(2) Ir(1) C(7) C(2) 77.2(6) . . . . yes S(2) Ir(2) S(1) C(1) 78.8(3) . . . . yes S(2) Ir(2) S(4) C(28) 77.5(5) . . . . yes S(2) Ir(2) P(2) C(55) -35.6(4) . . . . yes S(2) Ir(2) P(2) C(61) -153.3(4) . . . . yes S(2) Ir(2) P(2) C(67) 85.8(5) . . . . yes S(2) Ir(2) C(16) C(11) -4.2(6) . . . . yes S(2) C(10) C(11) C(12) 179.1(7) . . . . yes S(2) C(10) C(11) C(16) -1(1) . . . . yes S(2) C(10) C(15) C(14) -177.9(7) . . . . yes S(2) C(10) C(15) C(18) 2(1) . . . . yes S(3) Ir(1) S(1) C(1) -172.3(3) . . . . yes S(3) Ir(1) S(2) C(10) -122.2(3) . . . . yes S(3) Ir(1) P(1) C(37) -76.5(4) . . . . yes S(3) Ir(1) P(1) C(43) 45.0(3) . . . . yes S(3) Ir(1) P(1) C(49) 162.5(4) . . . . yes S(3) Ir(1) C(7) C(2) 174.1(5) . . . . yes S(3) C(19) C(20) C(21) 178.8(8) . . . . yes S(3) C(19) C(20) C(25) 1(1) . . . . yes S(3) C(19) C(24) C(23) -178.4(10) . . . . yes S(3) C(19) C(24) C(27) 0(1) . . . . yes S(4) Ir(2) S(1) C(1) -123.8(3) . . . . yes S(4) Ir(2) S(2) C(10) -171.9(3) . . . . yes S(4) Ir(2) P(2) C(55) 166.9(4) . . . . yes S(4) Ir(2) P(2) C(61) 49.2(4) . . . . yes S(4) Ir(2) P(2) C(67) -71.7(5) . . . . yes S(4) Ir(2) C(16) C(11) 173.6(5) . . . . yes S(4) C(28) C(29) C(30) -179.6(9) . . . . yes S(4) C(28) C(29) C(34) 1(1) . . . . yes S(4) C(28) C(33) C(32) -179.7(9) . . . . yes S(4) C(28) C(33) C(36) 0(1) . . . . yes P(1) Ir(1) S(1) C(1) 93.0(3) . . . . yes P(1) Ir(1) S(2) C(10) 99.6(9) . . . . yes P(1) Ir(1) S(3) C(19) 173.6(4) . . . . yes P(1) Ir(1) C(7) C(2) -97.4(6) . . . . yes P(1) C(37) C(38) C(39) 176.0(10) . . . . yes P(1) C(37) C(42) C(41) -175.8(8) . . . . yes P(1) C(43) C(44) C(45) -177.8(10) . . . . yes P(1) C(43) C(48) C(47) 177.1(8) . . . . yes P(1) C(49) C(50) C(51) 168.8(8) . . . . yes P(1) C(49) C(54) C(53) -170.4(8) . . . . yes P(2) Ir(2) S(1) C(1) 92.9(7) . . . . yes P(2) Ir(2) S(2) C(10) 93.0(3) . . . . yes P(2) Ir(2) S(4) C(28) 172.9(4) . . . . yes P(2) Ir(2) C(16) C(11) -95.9(6) . . . . yes P(2) C(55) C(56) C(57) 171.2(8) . . . . yes P(2) C(55) C(60) C(59) -171.0(8) . . . . yes P(2) C(61) C(62) C(63) -175.7(10) . . . . yes P(2) C(61) C(66) C(65) 176.5(9) . . . . yes P(2) C(67) C(68) C(69) 177.1(10) . . . . yes P(2) C(67) C(72) C(71) -176(1) . . . . yes C(1) S(1) Ir(1) C(7) 2.9(3) . . . . yes C(1) S(1) Ir(2) C(16) -5.1(4) . . . . yes C(1) C(2) C(3) C(4) 0(1) . . . . yes C(1) C(6) C(5) C(4) 0(1) . . . . yes C(2) C(1) C(6) C(5) 4(1) . . . . yes C(2) C(1) C(6) C(9) -174.8(8) . . . . yes C(2) C(3) C(4) C(5) 3(1) . . . . yes C(2) C(3) C(4) C(8) -178.2(10) . . . . yes C(3) C(2) C(1) C(6) -4(1) . . . . yes C(3) C(4) C(5) C(6) -3(1) . . . . yes C(4) C(3) C(2) C(7) -178.3(8) . . . . yes C(4) C(5) C(6) C(9) 178.8(10) . . . . yes C(6) C(1) C(2) C(7) 174.2(7) . . . . yes C(6) C(5) C(4) C(8) 178(1) . . . . yes C(7) Ir(1) S(2) C(10) -4.7(4) . . . . yes C(7) Ir(1) S(3) C(19) -96.7(5) . . . . yes C(7) Ir(1) P(1) C(37) 166.3(4) . . . . yes C(7) Ir(1) P(1) C(43) -72.3(4) . . . . yes C(7) Ir(1) P(1) C(49) 45.3(4) . . . . yes C(10) S(2) Ir(2) C(16) 3.0(3) . . . . yes C(10) C(11) C(12) C(13) 0(1) . . . . yes C(10) C(15) C(14) C(13) -2(1) . . . . yes C(11) C(10) C(15) C(14) 4(1) . . . . yes C(11) C(10) C(15) C(18) -174.9(8) . . . . yes C(11) C(12) C(13) C(14) 1(1) . . . . yes C(11) C(12) C(13) C(17) -178(1) . . . . yes C(12) C(11) C(10) C(15) -3(1) . . . . yes C(12) C(13) C(14) C(15) 0(1) . . . . yes C(13) C(12) C(11) C(16) -179.4(9) . . . . yes C(13) C(14) C(15) C(18) 176.6(9) . . . . yes C(15) C(10) C(11) C(16) 176.2(7) . . . . yes C(15) C(14) C(13) C(17) 179(1) . . . . yes C(16) Ir(2) S(4) C(28) -96.7(5) . . . . yes C(16) Ir(2) P(2) C(55) 48.5(5) . . . . yes C(16) Ir(2) P(2) C(61) -69.2(5) . . . . yes C(16) Ir(2) P(2) C(67) 169.8(5) . . . . yes C(19) C(20) C(21) C(22) -1(1) . . . . yes C(19) C(24) C(23) C(22) 0(2) . . . . yes C(20) C(19) C(24) C(23) -3(1) . . . . yes C(20) C(19) C(24) C(27) 175(1) . . . . yes C(20) C(21) C(22) C(23) 0(2) . . . . yes C(20) C(21) C(22) C(26) 179(1) . . . . yes C(21) C(20) C(19) C(24) 4(1) . . . . yes C(21) C(22) C(23) C(24) 1(2) . . . . yes C(22) C(21) C(20) C(25) 175(1) . . . . yes C(22) C(23) C(24) C(27) -178(1) . . . . yes C(24) C(19) C(20) C(25) -173(1) . . . . yes C(24) C(23) C(22) C(26) -178(1) . . . . yes C(28) C(29) C(30) C(31) -2(1) . . . . yes C(28) C(33) C(32) C(31) 1(2) . . . . yes C(29) C(28) C(33) C(32) -3(1) . . . . yes C(29) C(28) C(33) C(36) 176(1) . . . . yes C(29) C(30) C(31) C(32) 0(2) . . . . yes C(29) C(30) C(31) C(35) 177(1) . . . . yes C(30) C(29) C(28) C(33) 4(1) . . . . yes C(30) C(31) C(32) C(33) 0(2) . . . . yes C(31) C(30) C(29) C(34) 176(1) . . . . yes C(31) C(32) C(33) C(36) -178(1) . . . . yes C(33) C(28) C(29) C(34) -174.8(10) . . . . yes C(33) C(32) C(31) C(35) -176(1) . . . . yes C(37) P(1) C(43) C(44) -26.0(10) . . . . yes C(37) P(1) C(43) C(48) 155.9(8) . . . . yes C(37) P(1) C(49) C(50) 133.0(8) . . . . yes C(37) P(1) C(49) C(54) -55.9(8) . . . . yes C(37) C(38) C(39) C(40) 0(2) . . . . yes C(37) C(42) C(41) C(40) 0(1) . . . . yes C(38) C(37) P(1) C(43) -83.8(9) . . . . yes C(38) C(37) P(1) C(49) 168.6(8) . . . . yes C(38) C(37) C(42) C(41) 0(1) . . . . yes C(38) C(39) C(40) C(41) 0(2) . . . . yes C(39) C(38) C(37) C(42) 0(1) . . . . yes C(39) C(40) C(41) C(42) 0(2) . . . . yes C(42) C(37) P(1) C(43) 91.7(9) . . . . yes C(42) C(37) P(1) C(49) -15.9(10) . . . . yes C(43) P(1) C(49) C(50) 26.0(9) . . . . yes C(43) P(1) C(49) C(54) -162.9(8) . . . . yes C(43) C(44) C(45) C(46) 0(2) . . . . yes C(43) C(48) C(47) C(46) 1(1) . . . . yes C(44) C(43) P(1) C(49) 82.1(9) . . . . yes C(44) C(43) C(48) C(47) -1(1) . . . . yes C(44) C(45) C(46) C(47) 0(2) . . . . yes C(45) C(44) C(43) C(48) 0(1) . . . . yes C(45) C(46) C(47) C(48) -1(2) . . . . yes C(48) C(43) P(1) C(49) -96.1(8) . . . . yes C(49) C(50) C(51) C(52) 2(1) . . . . yes C(49) C(54) C(53) C(52) 0(1) . . . . yes C(50) C(49) C(54) C(53) 0(1) . . . . yes C(50) C(51) C(52) C(53) 0(1) . . . . yes C(51) C(50) C(49) C(54) -2(1) . . . . yes C(51) C(52) C(53) C(54) -1(1) . . . . yes C(55) P(2) C(61) C(62) 67.8(10) . . . . yes C(55) P(2) C(61) C(66) -110.1(10) . . . . yes C(55) P(2) C(67) C(68) 166.5(9) . . . . yes C(55) P(2) C(67) C(72) -15(1) . . . . yes C(55) C(56) C(57) C(58) 0(1) . . . . yes C(55) C(60) C(59) C(58) 0(1) . . . . yes C(56) C(55) P(2) C(61) 33.4(9) . . . . yes C(56) C(55) P(2) C(67) 138.7(8) . . . . yes C(56) C(55) C(60) C(59) 0(1) . . . . yes C(56) C(57) C(58) C(59) 1(1) . . . . yes C(57) C(56) C(55) C(60) 0(1) . . . . yes C(57) C(58) C(59) C(60) -1(1) . . . . yes C(60) C(55) P(2) C(61) -155.4(9) . . . . yes C(60) C(55) P(2) C(67) -50.1(9) . . . . yes C(61) P(2) C(67) C(68) -87.6(10) . . . . yes C(61) P(2) C(67) C(72) 90(1) . . . . yes C(61) C(62) C(63) C(64) -2(2) . . . . yes C(61) C(66) C(65) C(64) 0(1) . . . . yes C(62) C(61) P(2) C(67) -40(1) . . . . yes C(62) C(61) C(66) C(65) -1(1) . . . . yes C(62) C(63) C(64) C(65) 2(2) . . . . yes C(63) C(62) C(61) C(66) 2(1) . . . . yes C(63) C(64) C(65) C(66) -1(2) . . . . yes C(66) C(61) P(2) C(67) 141.7(9) . . . . yes C(67) C(68) C(69) C(70) 0(2) . . . . yes C(67) C(72) C(71) C(70) -1(2) . . . . yes C(68) C(67) C(72) C(71) 2(2) . . . . yes C(68) C(69) C(70) C(71) 0(2) . . . . yes C(69) C(68) C(67) C(72) -1(1) . . . . yes C(69) C(70) C(71) C(72) 0(3) . . . . yes C(69) C(70) C(71) C(72) 0(3) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(64) 3.58(2) . 1_465 ? Cl(2) C(63) 3.55(2) . 1_465 ? C(28) C(40) 3.60(2) . 2_654 ? C(64) C(73) 3.44(2) . 1_645 ? #------------------------------------------------------------------------------ #===END data_[Ir(SAr)(SMes)(PPh3)(CO)]2(9) _database_code_CSD 179464 _audit_creation_date 'Mon Jan 14 23:24:40 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C76 H76 Cl4 Ir2 O2 P2 S4 ' _chemical_formula_moiety '?' _chemical_formula_weight 1737.87 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.212(4) _cell_length_b 15.345(4) _cell_length_c 24.013(6) _cell_angle_alpha 105.97(2) _cell_angle_beta 93.84(3) _cell_angle_gamma 109.26(2) _cell_volume 3692(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.3 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.955 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.643 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 13535 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 1.0006 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.0006 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 5.52 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold criterion of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13002 _reflns_number_gt 8483 _reflns_threshold_criterion 'F^2^>3.0\s(F^2^)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.0494 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 8483 _refine_ls_number_parameters 806 _refine_ls_goodness_of_fit_ref 1.510 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]' _refine_ls_shift/su_max 0.0101 _refine_diff_density_max 1.57 _refine_diff_density_min -2.54 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.05005(4) 0.14321(2) 0.29861(2) 0.0361(1) Uani 1.00 d . . . Ir(2) Ir -0.07669(4) -0.11003(2) 0.20466(2) 0.0357(1) Uani 1.00 d . . . Cl(1) Cl 0.4740(6) 0.1635(5) 0.5040(3) 0.198(3) Uani 1.00 d . . . Cl(2) Cl 0.5295(8) 0.3157(7) 0.4539(5) 0.311(6) Uani 1.00 d . . . Cl(3) Cl 0.303(1) -0.1946(8) 0.0795(6) 0.391(8) Uani 1.00 d . . . Cl(4) Cl 0.1446(10) -0.3827(8) 0.0286(4) 0.292(5) Uani 1.00 d . . . S(1) S 0.0234(2) 0.0565(2) 0.1973(1) 0.0402(7) Uani 1.00 d . . . S(2) S -0.0007(2) -0.0229(2) 0.30540(10) 0.0366(6) Uani 1.00 d . . . S(3) S 0.1191(3) 0.2121(2) 0.4050(1) 0.0490(8) Uani 1.00 d . . . S(4) S -0.1002(3) -0.1906(2) 0.1000(1) 0.0581(9) Uani 1.00 d . . . P(1) P 0.0905(3) 0.2923(2) 0.2807(1) 0.0458(8) Uani 1.00 d . . . P(2) P -0.1572(2) -0.2594(2) 0.2235(1) 0.0406(7) Uani 1.00 d . . . O(1) O -0.2341(7) 0.1099(5) 0.2965(4) 0.074(3) Uani 1.00 d . . . O(2) O -0.3372(8) -0.0853(6) 0.2044(4) 0.071(3) Uani 1.00 d . . . C(1) C 0.189(1) 0.0843(7) 0.1896(5) 0.049(3) Uani 1.00 d . . . C(2) C 0.280(1) 0.1309(7) 0.2398(5) 0.052(3) Uani 1.00 d . . . C(3) C 0.408(1) 0.1532(9) 0.2338(6) 0.075(4) Uani 1.00 d . . . C(4) C 0.446(1) 0.130(1) 0.1809(8) 0.094(6) Uani 1.00 d . . . C(5) C 0.353(2) 0.089(1) 0.1316(7) 0.088(6) Uani 1.00 d . . . C(6) C 0.222(1) 0.0636(8) 0.1331(5) 0.060(4) Uani 1.00 d . . . C(7) C 0.2437(9) 0.1584(7) 0.3004(4) 0.045(3) Uani 1.00 d . . . C(8) C 0.590(2) 0.155(2) 0.1770(9) 0.153(9) Uani 1.00 d . . . C(9) C 0.127(1) 0.0212(9) 0.0778(5) 0.083(5) Uani 1.00 d . . . C(10) C 0.1398(9) -0.0520(7) 0.3147(4) 0.046(3) Uani 1.00 d . . . C(11) C 0.1848(10) -0.0895(6) 0.2636(5) 0.047(3) Uani 1.00 d . . . C(12) C 0.299(1) -0.1062(8) 0.2712(5) 0.061(4) Uani 1.00 d . . . C(13) C 0.361(1) -0.0940(9) 0.3254(6) 0.071(4) Uani 1.00 d . . . C(14) C 0.310(1) -0.0632(9) 0.3743(6) 0.077(4) Uani 1.00 d . . . C(15) C 0.198(1) -0.0413(7) 0.3711(4) 0.051(3) Uani 1.00 d . . . C(16) C 0.1038(10) -0.1214(6) 0.2037(4) 0.043(3) Uani 1.00 d . . . C(17) C 0.485(2) -0.114(1) 0.3335(8) 0.128(8) Uani 1.00 d . . . C(18) C 0.143(1) -0.0125(9) 0.4257(5) 0.071(4) Uani 1.00 d . . . C(19) C -0.128(1) 0.1240(7) 0.2975(4) 0.047(3) Uani 1.00 d . . . C(20) C -0.239(1) -0.0947(6) 0.2052(4) 0.047(3) Uani 1.00 d . . . C(21) C 0.015(1) 0.2499(7) 0.4500(4) 0.052(3) Uani 1.00 d . . . C(22) C 0.052(1) 0.3495(7) 0.4834(4) 0.056(3) Uani 1.00 d . . . C(23) C -0.022(1) 0.3799(8) 0.5226(5) 0.066(4) Uani 1.00 d . . . C(24) C -0.131(1) 0.3151(9) 0.5318(5) 0.069(4) Uani 1.00 d . . . C(25) C -0.168(1) 0.2178(8) 0.4995(5) 0.066(4) Uani 1.00 d . . . C(26) C -0.097(1) 0.1846(7) 0.4595(4) 0.052(3) Uani 1.00 d . . . C(27) C 0.174(1) 0.4234(8) 0.4774(6) 0.083(5) Uani 1.00 d . . . C(28) C -0.202(2) 0.348(1) 0.5800(7) 0.105(6) Uani 1.00 d . . . C(29) C -0.143(1) 0.0759(8) 0.4287(5) 0.068(4) Uani 1.00 d . . . C(30) C -0.248(1) -0.2224(8) 0.0530(4) 0.057(3) Uani 1.00 d . . . C(31) C -0.312(1) -0.3222(8) 0.0190(5) 0.061(4) Uani 1.00 d . . . C(32) C -0.426(1) -0.3483(9) -0.0201(5) 0.080(4) Uani 1.00 d . . . C(33) C -0.480(1) -0.283(1) -0.0280(6) 0.085(5) Uani 1.00 d . . . C(34) C -0.415(1) -0.1864(9) 0.0043(5) 0.074(4) Uani 1.00 d . . . C(35) C -0.301(1) -0.1545(8) 0.0450(5) 0.059(4) Uani 1.00 d . . . C(36) C -0.256(2) -0.3971(9) 0.0203(6) 0.098(5) Uani 1.00 d . . . C(37) C -0.600(1) -0.319(1) -0.0710(7) 0.124(7) Uani 1.00 d . . . C(38) C -0.239(1) -0.0470(9) 0.0763(5) 0.075(4) Uani 1.00 d . . . C(39) C 0.082(1) 0.2759(7) 0.2019(5) 0.050(3) Uani 1.00 d . . . C(40) C -0.036(1) 0.2410(8) 0.1661(5) 0.068(4) Uani 1.00 d . . . C(41) C -0.047(2) 0.2250(10) 0.1063(6) 0.090(5) Uani 1.00 d . . . C(42) C 0.061(2) 0.245(1) 0.0821(7) 0.100(6) Uani 1.00 d . . . C(43) C 0.180(2) 0.2754(10) 0.1163(7) 0.092(6) Uani 1.00 d . . . C(44) C 0.189(1) 0.2919(7) 0.1769(5) 0.065(4) Uani 1.00 d . . . C(45) C 0.242(1) 0.3951(7) 0.3133(5) 0.054(3) Uani 1.00 d . . . C(46) C 0.325(1) 0.4021(8) 0.3606(6) 0.071(4) Uani 1.00 d . . . C(47) C 0.438(1) 0.4850(9) 0.3852(7) 0.097(5) Uani 1.00 d . . . C(48) C 0.464(2) 0.558(1) 0.3632(8) 0.104(6) Uani 1.00 d . . . C(49) C 0.385(2) 0.5571(9) 0.3182(8) 0.103(6) Uani 1.00 d . . . C(50) C 0.271(1) 0.4758(8) 0.2924(6) 0.080(4) Uani 1.00 d . . . C(51) C -0.028(1) 0.3478(6) 0.3004(5) 0.049(3) Uani 1.00 d . . . C(52) C -0.057(1) 0.4056(9) 0.2700(6) 0.075(5) Uani 1.00 d . . . C(53) C -0.146(2) 0.449(1) 0.2856(7) 0.098(6) Uani 1.00 d . . . C(54) C -0.208(1) 0.4350(10) 0.3317(7) 0.091(6) Uani 1.00 d . . . C(55) C -0.179(1) 0.3795(9) 0.3638(5) 0.070(4) Uani 1.00 d . . . C(56) C -0.089(1) 0.3375(7) 0.3482(5) 0.058(3) Uani 1.00 d . . . C(57) C -0.072(1) -0.3424(7) 0.2034(5) 0.050(3) Uani 1.00 d . . . C(58) C -0.122(1) -0.4260(8) 0.1560(5) 0.061(4) Uani 1.00 d . . . C(59) C -0.056(1) -0.4872(9) 0.1387(6) 0.078(5) Uani 1.00 d . . . C(60) C 0.064(2) -0.466(1) 0.1661(7) 0.085(6) Uani 1.00 d . . . C(61) C 0.120(1) -0.3828(10) 0.2138(7) 0.081(5) Uani 1.00 d . . . C(62) C 0.050(1) -0.3208(7) 0.2318(5) 0.061(4) Uani 1.00 d . . . C(63) C -0.3251(9) -0.3380(6) 0.1910(4) 0.045(3) Uani 1.00 d . . . C(64) C -0.395(1) -0.3212(7) 0.1497(5) 0.054(3) Uani 1.00 d . . . C(65) C -0.523(1) -0.3819(9) 0.1278(6) 0.077(4) Uani 1.00 d . . . C(66) C -0.577(1) -0.4614(9) 0.1474(6) 0.084(4) Uani 1.00 d . . . C(67) C -0.506(1) -0.4775(9) 0.1887(6) 0.086(5) Uani 1.00 d . . . C(68) C -0.381(1) -0.4166(8) 0.2104(5) 0.070(4) Uani 1.00 d . . . C(69) C -0.1670(9) -0.2445(6) 0.3016(4) 0.040(3) Uani 1.00 d . . . C(70) C -0.242(1) -0.1944(8) 0.3272(5) 0.058(4) Uani 1.00 d . . . C(71) C -0.259(1) -0.1837(8) 0.3848(5) 0.062(4) Uani 1.00 d . . . C(72) C -0.202(1) -0.2218(8) 0.4176(5) 0.063(4) Uani 1.00 d . . . C(73) C -0.127(1) -0.2705(10) 0.3944(5) 0.079(5) Uani 1.00 d . . . C(74) C -0.109(1) -0.2838(8) 0.3357(5) 0.067(4) Uani 1.00 d . . . C(76) C 0.172(3) -0.277(3) 0.073(1) 0.27(2) Uani 1.00 d . . . C(77) C 0.475(3) 0.195(2) 0.436(1) 0.22(1) Uiso 1.00 d . . . H(1) H 0.4720 0.1861 0.2682 0.0911 Uiso 1.00 calc . . . H(2) H 0.3789 0.0774 0.0942 0.1066 Uiso 1.00 calc . . . H(3) H 0.2953 0.2244 0.3207 0.0556 Uiso 1.00 calc . . . H(4) H 0.2609 0.1179 0.3210 0.0556 Uiso 1.00 calc . . . H(5) H 0.6040 0.0974 0.1565 0.1843 Uiso 1.00 calc . . . H(6) H 0.6162 0.2011 0.1566 0.1843 Uiso 1.00 calc . . . H(7) H 0.6396 0.1812 0.2155 0.1843 Uiso 1.00 calc . . . H(8) H 0.1356 -0.0365 0.0543 0.1005 Uiso 1.00 calc . . . H(9) H 0.0425 0.0061 0.0869 0.1005 Uiso 1.00 calc . . . H(10) H 0.1407 0.0668 0.0567 0.1005 Uiso 1.00 calc . . . H(11) H 0.3350 -0.1269 0.2376 0.0740 Uiso 1.00 calc . . . H(12) H 0.3517 -0.0566 0.4117 0.0929 Uiso 1.00 calc . . . H(13) H 0.0916 -0.1876 0.1847 0.0531 Uiso 1.00 calc . . . H(14) H 0.1490 -0.0824 0.1818 0.0531 Uiso 1.00 calc . . . H(15) H 0.5142 -0.0998 0.3742 0.1544 Uiso 1.00 calc . . . H(16) H 0.4699 -0.1800 0.3133 0.1544 Uiso 1.00 calc . . . H(17) H 0.5490 -0.0733 0.3179 0.1544 Uiso 1.00 calc . . . H(18) H 0.2056 0.0433 0.4538 0.0862 Uiso 1.00 calc . . . H(19) H 0.0698 0.0020 0.4160 0.0862 Uiso 1.00 calc . . . H(20) H 0.1190 -0.0646 0.4418 0.0862 Uiso 1.00 calc . . . H(21) H 0.0034 0.4472 0.5436 0.0795 Uiso 1.00 calc . . . H(22) H -0.2445 0.1726 0.5050 0.0805 Uiso 1.00 calc . . . H(23) H 0.2150 0.3918 0.4495 0.1000 Uiso 1.00 calc . . . H(24) H 0.1547 0.4713 0.4647 0.1000 Uiso 1.00 calc . . . H(25) H 0.2300 0.4536 0.5144 0.1000 Uiso 1.00 calc . . . H(26) H -0.1630 0.4165 0.5980 0.1261 Uiso 1.00 calc . . . H(27) H -0.2890 0.3320 0.5636 0.1261 Uiso 1.00 calc . . . H(28) H -0.1986 0.3164 0.6087 0.1261 Uiso 1.00 calc . . . H(29) H -0.1413 0.0434 0.4571 0.0822 Uiso 1.00 calc . . . H(30) H -0.2280 0.0537 0.4081 0.0822 Uiso 1.00 calc . . . H(31) H -0.0881 0.0624 0.4018 0.0822 Uiso 1.00 calc . . . H(32) H -0.4685 -0.4149 -0.0424 0.0965 Uiso 1.00 calc . . . H(33) H -0.4481 -0.1393 -0.0011 0.0889 Uiso 1.00 calc . . . H(34) H -0.1795 -0.3684 0.0487 0.1188 Uiso 1.00 calc . . . H(35) H -0.3158 -0.4482 0.0304 0.1188 Uiso 1.00 calc . . . H(36) H -0.2370 -0.4225 -0.0174 0.1188 Uiso 1.00 calc . . . H(37) H -0.6313 -0.3875 -0.0857 0.1490 Uiso 1.00 calc . . . H(38) H -0.6629 -0.2981 -0.0523 0.1490 Uiso 1.00 calc . . . H(39) H -0.5838 -0.2928 -0.1026 0.1490 Uiso 1.00 calc . . . H(40) H -0.2143 -0.0139 0.0484 0.0902 Uiso 1.00 calc . . . H(41) H -0.2983 -0.0247 0.0967 0.0902 Uiso 1.00 calc . . . H(42) H -0.1653 -0.0347 0.1036 0.0902 Uiso 1.00 calc . . . H(43) H -0.1110 0.2276 0.1831 0.0820 Uiso 1.00 calc . . . H(44) H -0.1295 0.2001 0.0824 0.1092 Uiso 1.00 calc . . . H(45) H 0.0546 0.2388 0.0415 0.1206 Uiso 1.00 calc . . . H(46) H 0.2551 0.2847 0.0989 0.1115 Uiso 1.00 calc . . . H(47) H 0.2703 0.3147 0.2010 0.0786 Uiso 1.00 calc . . . H(48) H 0.3059 0.3504 0.3770 0.0863 Uiso 1.00 calc . . . H(49) H 0.4948 0.4883 0.4175 0.1174 Uiso 1.00 calc . . . H(50) H 0.5416 0.6128 0.3797 0.1253 Uiso 1.00 calc . . . H(51) H 0.4064 0.6110 0.3036 0.1243 Uiso 1.00 calc . . . H(52) H 0.2144 0.4755 0.2612 0.0968 Uiso 1.00 calc . . . H(53) H -0.0158 0.4155 0.2379 0.0914 Uiso 1.00 calc . . . H(54) H -0.1634 0.4884 0.2645 0.1175 Uiso 1.00 calc . . . H(55) H -0.2703 0.4632 0.3417 0.1100 Uiso 1.00 calc . . . H(56) H -0.2199 0.3705 0.3961 0.0848 Uiso 1.00 calc . . . H(57) H -0.0686 0.3006 0.3706 0.0706 Uiso 1.00 calc . . . H(58) H -0.2045 -0.4419 0.1344 0.0735 Uiso 1.00 calc . . . H(59) H -0.0953 -0.5457 0.1068 0.0950 Uiso 1.00 calc . . . H(60) H 0.1091 -0.5077 0.1528 0.1032 Uiso 1.00 calc . . . H(61) H 0.2033 -0.3674 0.2342 0.0983 Uiso 1.00 calc . . . H(62) H 0.0891 -0.2629 0.2642 0.0744 Uiso 1.00 calc . . . H(63) H -0.3576 -0.2680 0.1357 0.0657 Uiso 1.00 calc . . . H(64) H -0.5735 -0.3691 0.0998 0.0935 Uiso 1.00 calc . . . H(65) H -0.6628 -0.5044 0.1317 0.1011 Uiso 1.00 calc . . . H(66) H -0.5429 -0.5310 0.2026 0.1035 Uiso 1.00 calc . . . H(67) H -0.3317 -0.4286 0.2393 0.0847 Uiso 1.00 calc . . . H(68) H -0.2827 -0.1668 0.3046 0.0703 Uiso 1.00 calc . . . H(69) H -0.3107 -0.1489 0.4013 0.0747 Uiso 1.00 calc . . . H(70) H -0.2156 -0.2148 0.4570 0.0767 Uiso 1.00 calc . . . H(71) H -0.0851 -0.2958 0.4182 0.0952 Uiso 1.00 calc . . . H(72) H -0.0575 -0.3195 0.3195 0.0819 Uiso 1.00 calc . . . H(77) H 0.1642 -0.2835 0.1111 0.3203 Uiso 1.00 calc . . . H(78) H 0.1069 -0.2554 0.0611 0.3203 Uiso 1.00 calc . . . H(79) H 0.5301 0.1700 0.4129 0.2632 Uiso 1.00 calc . . . H(80) H 0.3908 0.1677 0.4134 0.2632 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0390(2) 0.0292(2) 0.0358(2) 0.0070(2) 0.0085(2) 0.0096(2) Ir(2) 0.0414(2) 0.0299(2) 0.0321(2) 0.0095(2) 0.0050(2) 0.0085(2) Cl(1) 0.131(5) 0.266(8) 0.135(5) 0.009(5) 0.015(4) 0.046(5) Cl(2) 0.204(8) 0.27(1) 0.40(2) 0.001(7) -0.093(9) 0.15(1) Cl(3) 0.33(1) 0.23(1) 0.52(2) 0.054(10) 0.27(2) -0.02(1) Cl(4) 0.32(1) 0.34(1) 0.170(8) 0.099(10) 0.096(8) 0.027(8) S(1) 0.050(2) 0.033(1) 0.036(1) 0.011(1) 0.011(1) 0.011(1) S(2) 0.039(1) 0.033(1) 0.033(1) 0.008(1) 0.005(1) 0.0097(10) S(3) 0.054(2) 0.048(1) 0.035(1) 0.014(1) 0.002(1) 0.005(1) S(4) 0.071(2) 0.062(2) 0.037(2) 0.028(2) 0.008(1) 0.004(1) P(1) 0.047(2) 0.032(1) 0.054(2) 0.006(1) 0.011(1) 0.017(1) P(2) 0.044(2) 0.032(1) 0.043(1) 0.009(1) 0.007(1) 0.013(1) O(1) 0.041(5) 0.060(5) 0.108(7) 0.013(4) 0.008(5) 0.014(5) O(2) 0.053(5) 0.073(6) 0.089(6) 0.030(4) 0.011(5) 0.020(5) C(1) 0.058(7) 0.042(6) 0.056(7) 0.018(5) 0.025(6) 0.023(5) C(2) 0.055(7) 0.046(6) 0.062(7) 0.016(5) 0.025(6) 0.029(5) C(3) 0.054(8) 0.086(9) 0.086(10) 0.020(7) 0.022(7) 0.033(8) C(4) 0.08(1) 0.13(1) 0.12(1) 0.055(10) 0.07(1) 0.07(1) C(5) 0.10(1) 0.11(1) 0.08(1) 0.051(10) 0.065(10) 0.054(9) C(6) 0.078(8) 0.052(6) 0.056(7) 0.023(6) 0.033(6) 0.023(6) C(7) 0.042(6) 0.042(6) 0.054(6) 0.012(5) 0.010(5) 0.020(5) C(8) 0.09(1) 0.26(2) 0.18(2) 0.08(1) 0.09(1) 0.13(2) C(9) 0.12(1) 0.073(8) 0.054(8) 0.019(8) 0.038(8) 0.021(6) C(10) 0.043(6) 0.042(5) 0.051(6) 0.014(5) 0.001(5) 0.015(5) C(11) 0.048(6) 0.035(5) 0.057(7) 0.009(5) 0.007(5) 0.019(5) C(12) 0.040(6) 0.065(7) 0.080(9) 0.019(6) 0.012(6) 0.025(6) C(13) 0.059(8) 0.082(9) 0.086(10) 0.041(7) 0.004(7) 0.030(8) C(14) 0.081(9) 0.074(9) 0.072(9) 0.028(7) -0.021(7) 0.026(7) C(15) 0.057(7) 0.049(6) 0.040(6) 0.012(5) -0.011(5) 0.016(5) C(16) 0.060(7) 0.038(5) 0.042(6) 0.017(5) 0.017(5) 0.028(5) C(17) 0.09(1) 0.19(2) 0.13(1) 0.09(1) 0.00(1) 0.05(1) C(18) 0.084(9) 0.073(8) 0.051(7) 0.028(7) -0.005(6) 0.017(6) C(19) 0.056(7) 0.031(5) 0.055(7) 0.016(5) 0.007(5) 0.016(5) C(20) 0.073(8) 0.031(5) 0.032(5) 0.005(5) 0.017(5) 0.020(4) C(21) 0.072(8) 0.047(6) 0.035(6) 0.023(5) 0.005(5) 0.009(5) C(22) 0.076(8) 0.046(6) 0.043(6) 0.024(6) 0.002(6) 0.010(5) C(23) 0.091(10) 0.055(7) 0.057(8) 0.038(7) 0.012(7) 0.011(6) C(24) 0.079(9) 0.070(8) 0.058(8) 0.038(7) 0.016(7) 0.006(6) C(25) 0.078(9) 0.067(8) 0.056(7) 0.032(7) 0.023(6) 0.013(6) C(26) 0.064(7) 0.053(6) 0.038(6) 0.025(6) 0.010(5) 0.009(5) C(27) 0.11(1) 0.049(7) 0.069(9) 0.020(7) 0.017(8) 0.004(6) C(28) 0.13(1) 0.10(1) 0.10(1) 0.06(1) 0.043(10) 0.006(9) C(29) 0.077(8) 0.053(7) 0.065(8) 0.012(6) 0.035(7) 0.014(6) C(30) 0.067(8) 0.058(7) 0.037(6) 0.014(6) 0.010(5) 0.013(5) C(31) 0.081(9) 0.056(7) 0.036(6) 0.015(6) 0.009(6) 0.011(5) C(32) 0.09(1) 0.069(9) 0.041(7) -0.004(8) 0.000(7) -0.001(6) C(33) 0.066(9) 0.09(1) 0.074(10) 0.013(8) -0.010(7) 0.016(8) C(34) 0.077(9) 0.084(9) 0.055(8) 0.032(8) 0.009(7) 0.013(7) C(35) 0.065(8) 0.060(7) 0.040(6) 0.010(6) 0.004(5) 0.014(5) C(36) 0.16(1) 0.059(8) 0.053(8) 0.022(9) -0.003(9) 0.002(6) C(37) 0.08(1) 0.16(2) 0.09(1) 0.03(1) -0.020(9) 0.00(1) C(38) 0.10(1) 0.064(8) 0.057(8) 0.031(7) 0.004(7) 0.019(6) C(39) 0.064(7) 0.035(5) 0.057(7) 0.011(5) 0.018(6) 0.029(5) C(40) 0.080(9) 0.065(8) 0.059(8) 0.018(7) 0.017(7) 0.029(6) C(41) 0.12(1) 0.079(9) 0.063(9) 0.023(9) -0.003(8) 0.025(7) C(42) 0.16(2) 0.073(10) 0.06(1) 0.03(1) 0.03(1) 0.028(8) C(43) 0.13(1) 0.058(8) 0.10(1) 0.037(9) 0.07(1) 0.030(8) C(44) 0.081(9) 0.042(6) 0.064(8) 0.010(6) 0.035(7) 0.014(5) C(45) 0.050(7) 0.048(6) 0.061(7) 0.012(5) 0.015(6) 0.019(5) C(46) 0.063(8) 0.054(7) 0.076(9) 0.005(6) 0.015(7) 0.007(6) C(47) 0.077(10) 0.056(8) 0.11(1) -0.017(7) -0.005(8) 0.005(8) C(48) 0.10(1) 0.055(9) 0.12(1) -0.006(8) 0.02(1) 0.011(9) C(49) 0.12(1) 0.041(7) 0.12(1) -0.007(8) 0.05(1) 0.014(8) C(50) 0.091(10) 0.040(6) 0.09(1) 0.008(6) 0.022(8) 0.017(6) C(51) 0.063(7) 0.031(5) 0.055(7) 0.014(5) 0.012(5) 0.019(5) C(52) 0.10(1) 0.066(8) 0.087(10) 0.042(8) 0.044(8) 0.044(7) C(53) 0.12(1) 0.078(10) 0.13(1) 0.063(10) 0.04(1) 0.055(10) C(54) 0.10(1) 0.074(9) 0.12(1) 0.054(9) 0.021(10) 0.024(9) C(55) 0.084(9) 0.062(8) 0.065(8) 0.033(7) 0.022(7) 0.010(6) C(56) 0.072(8) 0.045(6) 0.054(7) 0.024(6) 0.009(6) 0.007(5) C(57) 0.061(7) 0.039(6) 0.060(7) 0.019(5) 0.023(6) 0.029(5) C(58) 0.082(9) 0.052(7) 0.056(7) 0.031(6) 0.023(6) 0.017(6) C(59) 0.10(1) 0.072(9) 0.085(10) 0.051(8) 0.030(8) 0.024(7) C(60) 0.12(1) 0.072(9) 0.11(1) 0.067(10) 0.06(1) 0.048(9) C(61) 0.070(9) 0.073(9) 0.13(1) 0.038(8) 0.037(9) 0.059(9) C(62) 0.062(8) 0.037(6) 0.086(9) 0.015(5) 0.014(7) 0.025(6) C(63) 0.045(6) 0.034(5) 0.047(6) 0.007(4) 0.011(5) 0.008(4) C(64) 0.057(7) 0.047(6) 0.049(7) 0.013(5) 0.005(5) 0.009(5) C(65) 0.059(8) 0.068(8) 0.078(9) 0.017(7) -0.009(7) -0.007(7) C(66) 0.055(8) 0.070(9) 0.071(9) -0.022(7) 0.011(7) -0.009(7) C(67) 0.074(10) 0.076(9) 0.071(9) -0.013(7) 0.009(7) 0.017(7) C(68) 0.055(7) 0.064(7) 0.066(8) -0.009(6) 0.002(6) 0.021(6) C(69) 0.044(6) 0.032(5) 0.041(6) 0.006(4) 0.005(4) 0.015(4) C(70) 0.049(7) 0.066(7) 0.069(8) 0.022(6) 0.020(6) 0.034(6) C(71) 0.063(8) 0.065(7) 0.061(8) 0.023(6) 0.026(6) 0.023(6) C(72) 0.070(8) 0.061(7) 0.046(7) 0.011(6) 0.006(6) 0.012(6) C(73) 0.12(1) 0.087(9) 0.049(7) 0.049(9) 0.008(7) 0.037(7) C(74) 0.087(9) 0.066(8) 0.068(8) 0.041(7) 0.013(7) 0.035(7) C(76) 0.22(3) 0.37(5) 0.15(2) 0.15(3) 0.06(2) -0.07(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) S(1) 2.374(2) . . yes Ir(1) S(2) 2.476(2) . . yes Ir(1) S(3) 2.439(3) . . yes Ir(1) P(1) 2.347(3) . . yes Ir(1) C(7) 2.103(10) . . yes Ir(1) C(19) 1.91(1) . . yes Ir(2) S(1) 2.490(2) . . yes Ir(2) S(2) 2.358(2) . . yes Ir(2) S(4) 2.428(3) . . yes Ir(2) P(2) 2.352(2) . . yes Ir(2) C(16) 2.09(1) . . yes Ir(2) C(20) 1.91(1) . . yes Cl(1) C(77) 1.83(3) . . yes Cl(2) C(77) 1.67(3) . . yes Cl(3) C(76) 1.56(4) . . yes Cl(4) C(76) 1.60(3) . . yes S(1) C(1) 1.80(1) . . yes S(2) C(10) 1.790(10) . . yes S(3) C(21) 1.77(1) . . yes S(4) C(30) 1.78(1) . . yes P(1) C(39) 1.83(1) . . yes P(1) C(45) 1.83(1) . . yes P(1) C(51) 1.82(1) . . yes P(2) C(57) 1.81(1) . . yes P(2) C(63) 1.842(10) . . yes P(2) C(69) 1.842(9) . . yes O(1) C(19) 1.14(1) . . yes O(2) C(20) 1.16(1) . . yes C(1) C(2) 1.37(1) . . yes C(1) C(6) 1.41(1) . . yes C(2) C(3) 1.39(1) . . yes C(2) C(7) 1.52(1) . . yes C(3) C(4) 1.36(2) . . yes C(3) H(1) 0.950 . . no C(4) C(5) 1.37(2) . . yes C(4) C(8) 1.55(2) . . yes C(5) C(6) 1.39(2) . . yes C(5) H(2) 0.951 . . no C(6) C(9) 1.49(2) . . yes C(7) H(3) 0.949 . . no C(7) H(4) 0.951 . . no C(8) H(5) 0.950 . . no C(8) H(6) 0.949 . . no C(8) H(7) 0.951 . . no C(9) H(8) 0.950 . . no C(9) H(9) 0.950 . . no C(9) H(10) 0.951 . . no C(10) C(11) 1.41(1) . . yes C(10) C(15) 1.41(1) . . yes C(11) C(12) 1.40(1) . . yes C(11) C(16) 1.51(1) . . yes C(12) C(13) 1.37(2) . . yes C(12) H(11) 0.950 . . no C(13) C(14) 1.38(2) . . yes C(13) C(17) 1.53(2) . . yes C(14) C(15) 1.40(2) . . yes C(14) H(12) 0.950 . . no C(15) C(18) 1.51(2) . . yes C(16) H(13) 0.950 . . no C(16) H(14) 0.950 . . no C(17) H(15) 0.950 . . no C(17) H(16) 0.950 . . no C(17) H(17) 0.950 . . no C(18) H(18) 0.950 . . no C(18) H(19) 0.950 . . no C(18) H(20) 0.950 . . no C(21) C(22) 1.42(1) . . yes C(21) C(26) 1.40(1) . . yes C(22) C(23) 1.38(1) . . yes C(22) C(27) 1.51(2) . . yes C(23) C(24) 1.38(2) . . yes C(23) H(21) 0.950 . . no C(24) C(25) 1.38(1) . . yes C(24) C(28) 1.52(2) . . yes C(25) C(26) 1.39(1) . . yes C(25) H(22) 0.950 . . no C(26) C(29) 1.52(1) . . yes C(27) H(23) 0.950 . . no C(27) H(24) 0.950 . . no C(27) H(25) 0.950 . . no C(28) H(26) 0.950 . . no C(28) H(27) 0.950 . . no C(28) H(28) 0.950 . . no C(29) H(29) 0.950 . . no C(29) H(30) 0.950 . . no C(29) H(31) 0.950 . . no C(30) C(31) 1.43(1) . . yes C(30) C(35) 1.40(1) . . yes C(31) C(32) 1.40(2) . . yes C(31) C(36) 1.49(2) . . yes C(32) C(33) 1.38(2) . . yes C(32) H(32) 0.950 . . no C(33) C(34) 1.38(2) . . yes C(33) C(37) 1.48(2) . . yes C(34) C(35) 1.41(2) . . yes C(34) H(33) 0.950 . . no C(35) C(38) 1.50(2) . . yes C(36) H(34) 0.949 . . no C(36) H(35) 0.951 . . no C(36) H(36) 0.950 . . no C(37) H(37) 0.950 . . no C(37) H(38) 0.950 . . no C(37) H(39) 0.950 . . no C(38) H(40) 0.950 . . no C(38) H(41) 0.950 . . no C(38) H(42) 0.950 . . no C(39) C(40) 1.38(2) . . yes C(39) C(44) 1.35(1) . . yes C(40) C(41) 1.38(2) . . yes C(40) H(43) 0.950 . . no C(41) C(42) 1.36(2) . . yes C(41) H(44) 0.950 . . no C(42) C(43) 1.38(2) . . yes C(42) H(45) 0.950 . . no C(43) C(44) 1.40(2) . . yes C(43) H(46) 0.951 . . no C(44) H(47) 0.950 . . no C(45) C(46) 1.38(2) . . yes C(45) C(50) 1.41(1) . . yes C(46) C(47) 1.41(2) . . yes C(46) H(48) 0.950 . . no C(47) C(48) 1.32(2) . . yes C(47) H(49) 0.950 . . no C(48) C(49) 1.35(2) . . yes C(48) H(50) 0.950 . . no C(49) C(50) 1.41(2) . . yes C(49) H(51) 0.950 . . no C(50) H(52) 0.950 . . no C(51) C(52) 1.39(1) . . yes C(51) C(56) 1.40(1) . . yes C(52) C(53) 1.38(2) . . yes C(52) H(53) 0.950 . . no C(53) C(54) 1.38(2) . . yes C(53) H(54) 0.950 . . no C(54) C(55) 1.39(2) . . yes C(54) H(55) 0.950 . . no C(55) C(56) 1.38(1) . . yes C(55) H(56) 0.950 . . no C(56) H(57) 0.950 . . no C(57) C(58) 1.38(1) . . yes C(57) C(62) 1.38(1) . . yes C(58) C(59) 1.37(1) . . yes C(58) H(58) 0.950 . . no C(59) C(60) 1.34(2) . . yes C(59) H(59) 0.950 . . no C(60) C(61) 1.38(2) . . yes C(60) H(60) 0.950 . . no C(61) C(62) 1.41(2) . . yes C(61) H(61) 0.950 . . no C(62) H(62) 0.951 . . no C(63) C(64) 1.36(1) . . yes C(63) C(68) 1.38(1) . . yes C(64) C(65) 1.40(1) . . yes C(64) H(63) 0.950 . . no C(65) C(66) 1.39(2) . . yes C(65) H(64) 0.950 . . no C(66) C(67) 1.36(2) . . yes C(66) H(65) 0.950 . . no C(67) C(68) 1.37(2) . . yes C(67) H(66) 0.949 . . no C(68) H(67) 0.950 . . no C(69) C(70) 1.38(1) . . yes C(69) C(74) 1.38(1) . . yes C(70) C(71) 1.38(1) . . yes C(70) H(68) 0.950 . . no C(71) C(72) 1.34(2) . . yes C(71) H(69) 0.950 . . no C(72) C(73) 1.36(2) . . yes C(72) H(70) 0.950 . . no C(73) C(74) 1.41(2) . . yes C(73) H(71) 0.950 . . no C(74) H(72) 0.950 . . no C(76) H(77) 0.950 . . no C(76) H(78) 0.950 . . no C(77) H(79) 0.949 . . no C(77) H(80) 0.950 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ir(1) S(2) 80.90(8) . . . yes S(1) Ir(1) S(3) 164.74(9) . . . yes S(1) Ir(1) P(1) 92.77(9) . . . yes S(1) Ir(1) C(7) 84.9(3) . . . yes S(1) Ir(1) C(19) 94.8(3) . . . yes S(2) Ir(1) S(3) 90.34(8) . . . yes S(2) Ir(1) P(1) 173.52(9) . . . yes S(2) Ir(1) C(7) 89.6(3) . . . yes S(2) Ir(1) C(19) 88.0(3) . . . yes S(3) Ir(1) P(1) 96.14(9) . . . yes S(3) Ir(1) C(7) 82.5(3) . . . yes S(3) Ir(1) C(19) 97.3(3) . . . yes P(1) Ir(1) C(7) 91.3(3) . . . yes P(1) Ir(1) C(19) 91.2(3) . . . yes C(7) Ir(1) C(19) 177.6(4) . . . yes S(1) Ir(2) S(2) 80.93(8) . . . yes S(1) Ir(2) S(4) 94.16(9) . . . yes S(1) Ir(2) P(2) 172.95(8) . . . yes S(1) Ir(2) C(16) 87.6(2) . . . yes S(1) Ir(2) C(20) 90.2(3) . . . yes S(2) Ir(2) S(4) 166.14(10) . . . yes S(2) Ir(2) P(2) 92.24(8) . . . yes S(2) Ir(2) C(16) 85.5(3) . . . yes S(2) Ir(2) C(20) 94.2(3) . . . yes S(4) Ir(2) P(2) 92.10(10) . . . yes S(4) Ir(2) C(16) 81.4(3) . . . yes S(4) Ir(2) C(20) 98.8(3) . . . yes P(2) Ir(2) C(16) 90.2(2) . . . yes P(2) Ir(2) C(20) 92.0(3) . . . yes C(16) Ir(2) C(20) 177.8(3) . . . yes Ir(1) S(1) Ir(2) 97.18(8) . . . yes Ir(1) S(1) C(1) 99.4(4) . . . yes Ir(2) S(1) C(1) 111.9(3) . . . yes Ir(1) S(2) Ir(2) 97.99(8) . . . yes Ir(1) S(2) C(10) 112.4(3) . . . yes Ir(2) S(2) C(10) 99.0(3) . . . yes Ir(1) S(3) C(21) 119.9(4) . . . yes Ir(2) S(4) C(30) 119.6(4) . . . yes Ir(1) P(1) C(39) 110.8(3) . . . yes Ir(1) P(1) C(45) 121.4(4) . . . yes Ir(1) P(1) C(51) 114.4(3) . . . yes C(39) P(1) C(45) 103.1(5) . . . yes C(39) P(1) C(51) 103.0(5) . . . yes C(45) P(1) C(51) 102.0(5) . . . yes Ir(2) P(2) C(57) 117.6(3) . . . yes Ir(2) P(2) C(63) 117.5(3) . . . yes Ir(2) P(2) C(69) 112.9(3) . . . yes C(57) P(2) C(63) 102.7(5) . . . yes C(57) P(2) C(69) 104.8(5) . . . yes C(63) P(2) C(69) 99.0(4) . . . yes S(1) C(1) C(2) 118.0(8) . . . yes S(1) C(1) C(6) 119.8(9) . . . yes C(2) C(1) C(6) 122(1) . . . yes C(1) C(2) C(3) 117(1) . . . yes C(1) C(2) C(7) 121.7(9) . . . yes C(3) C(2) C(7) 120(1) . . . yes C(2) C(3) C(4) 122(1) . . . yes C(2) C(3) H(1) 118.6 . . . no C(4) C(3) H(1) 118.6 . . . no C(3) C(4) C(5) 117(1) . . . yes C(3) C(4) C(8) 120(1) . . . yes C(5) C(4) C(8) 121(1) . . . yes C(4) C(5) C(6) 123(1) . . . yes C(4) C(5) H(2) 118.2 . . . no C(6) C(5) H(2) 118.2 . . . no C(1) C(6) C(5) 115(1) . . . yes C(1) C(6) C(9) 123(1) . . . yes C(5) C(6) C(9) 120(1) . . . yes Ir(1) C(7) C(2) 114.1(7) . . . yes Ir(1) C(7) H(3) 108.3 . . . no Ir(1) C(7) H(4) 108.3 . . . no C(2) C(7) H(3) 108.3 . . . no C(2) C(7) H(4) 108.3 . . . no H(3) C(7) H(4) 109.5 . . . no C(4) C(8) H(5) 109.5 . . . no C(4) C(8) H(6) 109.5 . . . no C(4) C(8) H(7) 109.4 . . . no H(5) C(8) H(6) 109.5 . . . no H(5) C(8) H(7) 109.4 . . . no H(6) C(8) H(7) 109.5 . . . no C(6) C(9) H(8) 109.5 . . . no C(6) C(9) H(9) 109.5 . . . no C(6) C(9) H(10) 109.5 . . . no H(8) C(9) H(9) 109.5 . . . no H(8) C(9) H(10) 109.4 . . . no H(9) C(9) H(10) 109.5 . . . no S(2) C(10) C(11) 117.4(8) . . . yes S(2) C(10) C(15) 120.5(8) . . . yes C(11) C(10) C(15) 122.1(9) . . . yes C(10) C(11) C(12) 117.1(10) . . . yes C(10) C(11) C(16) 120.6(9) . . . yes C(12) C(11) C(16) 121.9(10) . . . yes C(11) C(12) C(13) 122(1) . . . yes C(11) C(12) H(11) 118.8 . . . no C(13) C(12) H(11) 118.8 . . . no C(12) C(13) C(14) 118(1) . . . yes C(12) C(13) C(17) 122(1) . . . yes C(14) C(13) C(17) 118(1) . . . yes C(13) C(14) C(15) 122(1) . . . yes C(13) C(14) H(12) 118.6 . . . no C(15) C(14) H(12) 118.6 . . . no C(10) C(15) C(14) 116(1) . . . yes C(10) C(15) C(18) 123.0(10) . . . yes C(14) C(15) C(18) 120.5(10) . . . yes Ir(2) C(16) C(11) 114.8(7) . . . yes Ir(2) C(16) H(13) 108.0 . . . no Ir(2) C(16) H(14) 108.1 . . . no C(11) C(16) H(13) 108.2 . . . no C(11) C(16) H(14) 108.2 . . . no H(13) C(16) H(14) 109.5 . . . no C(13) C(17) H(15) 109.5 . . . no C(13) C(17) H(16) 109.5 . . . no C(13) C(17) H(17) 109.5 . . . no H(15) C(17) H(16) 109.4 . . . no H(15) C(17) H(17) 109.5 . . . no H(16) C(17) H(17) 109.4 . . . no C(15) C(18) H(18) 109.5 . . . no C(15) C(18) H(19) 109.5 . . . no C(15) C(18) H(20) 109.5 . . . no H(18) C(18) H(19) 109.4 . . . no H(18) C(18) H(20) 109.4 . . . no H(19) C(18) H(20) 109.5 . . . no Ir(1) C(19) O(1) 178.0(9) . . . yes Ir(2) C(20) O(2) 178.6(8) . . . yes S(3) C(21) C(22) 119.3(8) . . . yes S(3) C(21) C(26) 123.1(7) . . . yes C(22) C(21) C(26) 117.2(10) . . . yes C(21) C(22) C(23) 120(1) . . . yes C(21) C(22) C(27) 120(1) . . . yes C(23) C(22) C(27) 119.0(10) . . . yes C(22) C(23) C(24) 121(1) . . . yes C(22) C(23) H(21) 119.3 . . . no C(24) C(23) H(21) 119.2 . . . no C(23) C(24) C(25) 118(1) . . . yes C(23) C(24) C(28) 120(1) . . . yes C(25) C(24) C(28) 120(1) . . . yes C(24) C(25) C(26) 121(1) . . . yes C(24) C(25) H(22) 119.2 . . . no C(26) C(25) H(22) 119.2 . . . no C(21) C(26) C(25) 120.5(10) . . . yes C(21) C(26) C(29) 122.2(9) . . . yes C(25) C(26) C(29) 117.3(10) . . . yes C(22) C(27) H(23) 109.5 . . . no C(22) C(27) H(24) 109.5 . . . no C(22) C(27) H(25) 109.5 . . . no H(23) C(27) H(24) 109.5 . . . no H(23) C(27) H(25) 109.5 . . . no H(24) C(27) H(25) 109.5 . . . no C(24) C(28) H(26) 109.5 . . . no C(24) C(28) H(27) 109.5 . . . no C(24) C(28) H(28) 109.5 . . . no H(26) C(28) H(27) 109.5 . . . no H(26) C(28) H(28) 109.4 . . . no H(27) C(28) H(28) 109.5 . . . no C(26) C(29) H(29) 109.4 . . . no C(26) C(29) H(30) 109.5 . . . no C(26) C(29) H(31) 109.5 . . . no H(29) C(29) H(30) 109.5 . . . no H(29) C(29) H(31) 109.5 . . . no H(30) C(29) H(31) 109.5 . . . no S(4) C(30) C(31) 117.5(9) . . . yes S(4) C(30) C(35) 123.8(8) . . . yes C(31) C(30) C(35) 118(1) . . . yes C(30) C(31) C(32) 118(1) . . . yes C(30) C(31) C(36) 121(1) . . . yes C(32) C(31) C(36) 119(1) . . . yes C(31) C(32) C(33) 123(1) . . . yes C(31) C(32) H(32) 118.0 . . . no C(33) C(32) H(32) 118.1 . . . no C(32) C(33) C(34) 116(1) . . . yes C(32) C(33) C(37) 119(1) . . . yes C(34) C(33) C(37) 124(1) . . . yes C(33) C(34) C(35) 123(1) . . . yes C(33) C(34) H(33) 118.4 . . . no C(35) C(34) H(33) 118.4 . . . no C(30) C(35) C(34) 119(1) . . . yes C(30) C(35) C(38) 123(1) . . . yes C(34) C(35) C(38) 117(1) . . . yes C(31) C(36) H(34) 109.5 . . . no C(31) C(36) H(35) 109.4 . . . no C(31) C(36) H(36) 109.5 . . . no H(34) C(36) H(35) 109.5 . . . no H(34) C(36) H(36) 109.6 . . . no H(35) C(36) H(36) 109.4 . . . no C(33) C(37) H(37) 109.5 . . . no C(33) C(37) H(38) 109.5 . . . no C(33) C(37) H(39) 109.5 . . . no H(37) C(37) H(38) 109.5 . . . no H(37) C(37) H(39) 109.5 . . . no H(38) C(37) H(39) 109.4 . . . no C(35) C(38) H(40) 109.4 . . . no C(35) C(38) H(41) 109.4 . . . no C(35) C(38) H(42) 109.5 . . . no H(40) C(38) H(41) 109.5 . . . no H(40) C(38) H(42) 109.5 . . . no H(41) C(38) H(42) 109.5 . . . no P(1) C(39) C(40) 119.8(8) . . . yes P(1) C(39) C(44) 121.6(9) . . . yes C(40) C(39) C(44) 118(1) . . . yes C(39) C(40) C(41) 122(1) . . . yes C(39) C(40) H(43) 119.0 . . . no C(41) C(40) H(43) 119.0 . . . no C(40) C(41) C(42) 118(1) . . . yes C(40) C(41) H(44) 120.6 . . . no C(42) C(41) H(44) 120.5 . . . no C(41) C(42) C(43) 120(1) . . . yes C(41) C(42) H(45) 119.8 . . . no C(43) C(42) H(45) 119.7 . . . no C(42) C(43) C(44) 118(1) . . . yes C(42) C(43) H(46) 120.6 . . . no C(44) C(43) H(46) 120.5 . . . no C(39) C(44) C(43) 120(1) . . . yes C(39) C(44) H(47) 119.5 . . . no C(43) C(44) H(47) 119.6 . . . no P(1) C(45) C(46) 123.8(8) . . . yes P(1) C(45) C(50) 118.8(9) . . . yes C(46) C(45) C(50) 117(1) . . . yes C(45) C(46) C(47) 121(1) . . . yes C(45) C(46) H(48) 119.4 . . . no C(47) C(46) H(48) 119.4 . . . no C(46) C(47) C(48) 119(1) . . . yes C(46) C(47) H(49) 120.1 . . . no C(48) C(47) H(49) 120.0 . . . no C(47) C(48) C(49) 121(1) . . . yes C(47) C(48) H(50) 119.0 . . . no C(49) C(48) H(50) 119.0 . . . no C(48) C(49) C(50) 119(1) . . . yes C(48) C(49) H(51) 120.1 . . . no C(50) C(49) H(51) 120.0 . . . no C(45) C(50) C(49) 119(1) . . . yes C(45) C(50) H(52) 120.1 . . . no C(49) C(50) H(52) 120.1 . . . no P(1) C(51) C(52) 121.6(8) . . . yes P(1) C(51) C(56) 121.2(8) . . . yes C(52) C(51) C(56) 117(1) . . . yes C(51) C(52) C(53) 121(1) . . . yes C(51) C(52) H(53) 119.3 . . . no C(53) C(52) H(53) 119.2 . . . no C(52) C(53) C(54) 120(1) . . . yes C(52) C(53) H(54) 119.8 . . . no C(54) C(53) H(54) 119.8 . . . no C(53) C(54) C(55) 119(1) . . . yes C(53) C(54) H(55) 120.2 . . . no C(55) C(54) H(55) 120.2 . . . no C(54) C(55) C(56) 119(1) . . . yes C(54) C(55) H(56) 120.2 . . . no C(56) C(55) H(56) 120.2 . . . no C(51) C(56) C(55) 121(1) . . . yes C(51) C(56) H(57) 119.1 . . . no C(55) C(56) H(57) 119.0 . . . no P(2) C(57) C(58) 121.6(9) . . . yes P(2) C(57) C(62) 121.7(8) . . . yes C(58) C(57) C(62) 116(1) . . . yes C(57) C(58) C(59) 122(1) . . . yes C(57) C(58) H(58) 118.9 . . . no C(59) C(58) H(58) 118.9 . . . no C(58) C(59) C(60) 121(1) . . . yes C(58) C(59) H(59) 119.4 . . . no C(60) C(59) H(59) 119.4 . . . no C(59) C(60) C(61) 119(1) . . . yes C(59) C(60) H(60) 120.2 . . . no C(61) C(60) H(60) 120.0 . . . no C(60) C(61) C(62) 118(1) . . . yes C(60) C(61) H(61) 120.7 . . . no C(62) C(61) H(61) 120.6 . . . no C(57) C(62) C(61) 121(1) . . . yes C(57) C(62) H(62) 119.1 . . . no C(61) C(62) H(62) 119.2 . . . no P(2) C(63) C(64) 122.8(8) . . . yes P(2) C(63) C(68) 117.9(8) . . . yes C(64) C(63) C(68) 119.3(10) . . . yes C(63) C(64) C(65) 120(1) . . . yes C(63) C(64) H(63) 119.9 . . . no C(65) C(64) H(63) 119.9 . . . no C(64) C(65) C(66) 119(1) . . . yes C(64) C(65) H(64) 120.3 . . . no C(66) C(65) H(64) 120.3 . . . no C(65) C(66) C(67) 120(1) . . . yes C(65) C(66) H(65) 120.0 . . . no C(67) C(66) H(65) 120.0 . . . no C(66) C(67) C(68) 119(1) . . . yes C(66) C(67) H(66) 120.0 . . . no C(68) C(67) H(66) 120.0 . . . no C(63) C(68) C(67) 121(1) . . . yes C(63) C(68) H(67) 119.5 . . . no C(67) C(68) H(67) 119.5 . . . no P(2) C(69) C(70) 117.7(8) . . . yes P(2) C(69) C(74) 124.4(8) . . . yes C(70) C(69) C(74) 117.9(10) . . . yes C(69) C(70) C(71) 121(1) . . . yes C(69) C(70) H(68) 119.3 . . . no C(71) C(70) H(68) 119.4 . . . no C(70) C(71) C(72) 120(1) . . . yes C(70) C(71) H(69) 119.6 . . . no C(72) C(71) H(69) 119.7 . . . no C(71) C(72) C(73) 119(1) . . . yes C(71) C(72) H(70) 120.0 . . . no C(73) C(72) H(70) 120.1 . . . no C(72) C(73) C(74) 120(1) . . . yes C(72) C(73) H(71) 119.5 . . . no C(74) C(73) H(71) 119.5 . . . no C(69) C(74) C(73) 119(1) . . . yes C(69) C(74) H(72) 120.3 . . . no C(73) C(74) H(72) 120.4 . . . no Cl(3) C(76) Cl(4) 118(1) . . . yes Cl(3) C(76) H(77) 107.1 . . . no Cl(3) C(76) H(78) 107.1 . . . no Cl(4) C(76) H(77) 107.1 . . . no Cl(4) C(76) H(78) 107.1 . . . no H(77) C(76) H(78) 109.4 . . . no Cl(1) C(77) Cl(2) 107(1) . . . yes Cl(1) C(77) H(79) 109.9 . . . no Cl(1) C(77) H(80) 109.9 . . . no Cl(2) C(77) H(79) 110.1 . . . no Cl(2) C(77) H(80) 110.0 . . . no H(79) C(77) H(80) 109.5 . . . no #------------------------------------------------------------------------------ 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 Ir(1) S(1) Ir(2) S(2) -13.39(8) . . . . yes Ir(1) S(1) Ir(2) S(4) 179.7(1) . . . . yes Ir(1) S(1) Ir(2) P(2) -27.7(7) . . . . yes Ir(1) S(1) Ir(2) C(16) -99.2(3) . . . . yes Ir(1) S(1) Ir(2) C(20) 80.9(3) . . . . yes Ir(1) S(1) C(1) C(2) 8.7(8) . . . . yes Ir(1) S(1) C(1) C(6) -167.4(7) . . . . yes Ir(1) S(2) Ir(2) S(1) 12.85(8) . . . . yes Ir(1) S(2) Ir(2) S(4) 83.0(4) . . . . yes Ir(1) S(2) Ir(2) P(2) -168.89(9) . . . . yes Ir(1) S(2) Ir(2) C(16) 101.1(2) . . . . yes Ir(1) S(2) Ir(2) C(20) -76.7(3) . . . . yes Ir(1) S(2) C(10) C(11) -85.9(7) . . . . yes Ir(1) S(2) C(10) C(15) 96.7(8) . . . . yes Ir(1) S(3) C(21) C(22) -117.0(8) . . . . yes Ir(1) S(3) C(21) C(26) 70.2(9) . . . . yes Ir(1) P(1) C(39) C(40) 79.4(9) . . . . yes Ir(1) P(1) C(39) C(44) -96.7(8) . . . . yes Ir(1) P(1) C(45) C(46) -17(1) . . . . yes Ir(1) P(1) C(45) C(50) 168.0(8) . . . . yes Ir(1) P(1) C(51) C(52) -149.1(9) . . . . yes Ir(1) P(1) C(51) C(56) 33.6(10) . . . . yes Ir(1) C(7) C(2) C(1) -10(1) . . . . yes Ir(1) C(7) C(2) C(3) 168.6(8) . . . . yes Ir(2) S(1) Ir(1) S(2) 12.74(8) . . . . yes Ir(2) S(1) Ir(1) S(3) 68.4(3) . . . . yes Ir(2) S(1) Ir(1) P(1) -165.88(9) . . . . yes Ir(2) S(1) Ir(1) C(7) 103.1(3) . . . . yes Ir(2) S(1) Ir(1) C(19) -74.5(3) . . . . yes Ir(2) S(1) C(1) C(2) -93.0(8) . . . . yes Ir(2) S(1) C(1) C(6) 90.9(8) . . . . yes Ir(2) S(2) Ir(1) S(1) -13.49(8) . . . . yes Ir(2) S(2) Ir(1) S(3) 179.06(10) . . . . yes Ir(2) S(2) Ir(1) P(1) -1.2(8) . . . . yes Ir(2) S(2) Ir(1) C(7) -98.4(3) . . . . yes Ir(2) S(2) Ir(1) C(19) 81.7(3) . . . . yes Ir(2) S(2) C(10) C(11) 16.6(8) . . . . yes Ir(2) S(2) C(10) C(15) -160.7(7) . . . . yes Ir(2) S(4) C(30) C(31) -122.8(7) . . . . yes Ir(2) S(4) C(30) C(35) 61.4(10) . . . . yes Ir(2) P(2) C(57) C(58) -107.3(8) . . . . yes Ir(2) P(2) C(57) C(62) 67.0(9) . . . . yes Ir(2) P(2) C(63) C(64) 11.2(10) . . . . yes Ir(2) P(2) C(63) C(68) -168.1(8) . . . . yes Ir(2) P(2) C(69) C(70) 59.0(8) . . . . yes Ir(2) P(2) C(69) C(74) -124.0(8) . . . . yes Ir(2) C(16) C(11) C(10) -2(1) . . . . yes Ir(2) C(16) C(11) C(12) 170.0(8) . . . . yes S(1) Ir(1) S(2) C(10) 89.8(4) . . . . yes S(1) Ir(1) S(3) C(21) -155.4(4) . . . . yes S(1) Ir(1) P(1) C(39) 0.7(4) . . . . yes S(1) Ir(1) P(1) C(45) -120.3(4) . . . . yes S(1) Ir(1) P(1) C(51) 116.6(4) . . . . yes S(1) Ir(1) C(7) C(2) 12.4(6) . . . . yes S(1) Ir(1) C(19) O(1) 67(28) . . . . yes S(1) Ir(2) S(2) C(10) -101.4(3) . . . . yes S(1) Ir(2) S(4) C(30) -95.0(4) . . . . yes S(1) Ir(2) P(2) C(57) -93.4(8) . . . . yes S(1) Ir(2) P(2) C(63) 143.0(7) . . . . yes S(1) Ir(2) P(2) C(69) 28.8(8) . . . . yes S(1) Ir(2) C(16) C(11) 91.4(6) . . . . yes S(1) Ir(2) C(20) O(2) 62(34) . . . . yes S(1) C(1) C(2) C(3) -179.4(8) . . . . yes S(1) C(1) C(2) C(7) 0(1) . . . . yes S(1) C(1) C(6) C(5) 179.0(9) . . . . yes S(1) C(1) C(6) C(9) 1(1) . . . . yes S(2) Ir(1) S(1) C(1) -101.0(3) . . . . yes S(2) Ir(1) S(3) C(21) -100.8(4) . . . . yes S(2) Ir(1) P(1) C(39) -11.4(9) . . . . yes S(2) Ir(1) P(1) C(45) -132.5(8) . . . . yes S(2) Ir(1) P(1) C(51) 104.5(8) . . . . yes S(2) Ir(1) C(7) C(2) 93.3(6) . . . . yes S(2) Ir(1) C(19) O(1) -13(28) . . . . yes S(2) Ir(2) S(1) C(1) 89.8(4) . . . . yes S(2) Ir(2) S(4) C(30) -163.6(5) . . . . yes S(2) Ir(2) P(2) C(57) -107.6(4) . . . . yes S(2) Ir(2) P(2) C(63) 128.9(4) . . . . yes S(2) Ir(2) P(2) C(69) 14.6(4) . . . . yes S(2) Ir(2) C(16) C(11) 10.3(6) . . . . yes S(2) Ir(2) C(20) O(2) 143(34) . . . . yes S(2) C(10) C(11) C(12) 176.0(7) . . . . yes S(2) C(10) C(11) C(16) -11(1) . . . . yes S(2) C(10) C(15) C(14) -178.3(8) . . . . yes S(2) C(10) C(15) C(18) 4(1) . . . . yes S(3) Ir(1) S(1) C(1) -45.3(5) . . . . yes S(3) Ir(1) S(2) C(10) -77.7(4) . . . . yes S(3) Ir(1) P(1) C(39) 168.3(4) . . . . yes S(3) Ir(1) P(1) C(45) 47.3(4) . . . . yes S(3) Ir(1) P(1) C(51) -75.8(4) . . . . yes S(3) Ir(1) C(7) C(2) -176.3(7) . . . . yes S(3) Ir(1) C(19) O(1) -103(28) . . . . yes S(3) C(21) C(22) C(23) -174.6(9) . . . . yes S(3) C(21) C(22) C(27) 4(1) . . . . yes S(3) C(21) C(26) C(25) 173.9(9) . . . . yes S(3) C(21) C(26) C(29) -3(1) . . . . yes S(4) Ir(2) S(1) C(1) -77.1(4) . . . . yes S(4) Ir(2) S(2) C(10) -31.3(5) . . . . yes S(4) Ir(2) P(2) C(57) 59.2(4) . . . . yes S(4) Ir(2) P(2) C(63) -64.3(4) . . . . yes S(4) Ir(2) P(2) C(69) -178.6(4) . . . . yes S(4) Ir(2) C(16) C(11) -174.0(6) . . . . yes S(4) Ir(2) C(20) O(2) -31(34) . . . . yes S(4) C(30) C(31) C(32) -177.4(9) . . . . yes S(4) C(30) C(31) C(36) -2(1) . . . . yes S(4) C(30) C(35) C(34) 176.5(9) . . . . yes S(4) C(30) C(35) C(38) -1(1) . . . . yes P(1) Ir(1) S(1) C(1) 80.4(3) . . . . yes P(1) Ir(1) S(2) C(10) 102.1(8) . . . . yes P(1) Ir(1) S(3) C(21) 79.3(4) . . . . yes P(1) Ir(1) C(7) C(2) -80.2(6) . . . . yes P(1) Ir(1) C(19) O(1) 160(28) . . . . yes P(1) C(39) C(40) C(41) -178.2(10) . . . . yes P(1) C(39) C(44) C(43) 177.4(9) . . . . yes P(1) C(45) C(46) C(47) -177(1) . . . . yes P(1) C(45) C(50) C(49) 178(1) . . . . yes P(1) C(51) C(52) C(53) -178(1) . . . . yes P(1) C(51) C(56) C(55) 179.7(9) . . . . yes P(2) Ir(2) S(1) C(1) 75.5(8) . . . . yes P(2) Ir(2) S(2) C(10) 76.8(3) . . . . yes P(2) Ir(2) S(4) C(30) 88.2(4) . . . . yes P(2) Ir(2) C(16) C(11) -81.9(6) . . . . yes P(2) Ir(2) C(20) O(2) -124(34) . . . . yes P(2) C(57) C(58) C(59) 177.0(9) . . . . yes P(2) C(57) C(62) C(61) -176.1(8) . . . . yes P(2) C(63) C(64) C(65) -178.3(8) . . . . yes P(2) C(63) C(68) C(67) 179(1) . . . . yes P(2) C(69) C(70) C(71) 177.2(8) . . . . yes P(2) C(69) C(74) C(73) -177.8(9) . . . . yes O(1) C(19) Ir(1) C(7) -16(35) . . . . yes O(2) C(20) Ir(2) C(16) 60(38) . . . . yes C(1) S(1) Ir(1) C(7) -10.6(4) . . . . yes C(1) S(1) Ir(1) C(19) 171.8(4) . . . . yes C(1) S(1) Ir(2) C(16) 4.0(5) . . . . yes C(1) S(1) Ir(2) C(20) -175.9(5) . . . . yes C(1) C(2) C(3) C(4) 0(1) . . . . yes C(1) C(6) C(5) C(4) 1(1) . . . . yes C(2) C(1) C(6) C(5) 3(1) . . . . yes C(2) C(1) C(6) C(9) -174(1) . . . . yes C(2) C(3) C(4) C(5) 4(2) . . . . yes C(2) C(3) C(4) C(8) -178(1) . . . . yes C(2) C(7) Ir(1) C(19) 97(9) . . . . yes C(3) C(2) C(1) C(6) -3(1) . . . . yes C(3) C(4) C(5) C(6) -4(2) . . . . yes C(4) C(3) C(2) C(7) 179(1) . . . . yes C(4) C(5) C(6) C(9) 178(1) . . . . yes C(6) C(1) C(2) C(7) 176.1(9) . . . . yes C(6) C(5) C(4) C(8) 178(1) . . . . yes C(7) Ir(1) S(2) C(10) 4.8(4) . . . . yes C(7) Ir(1) S(3) C(21) 169.7(5) . . . . yes C(7) Ir(1) P(1) C(39) 85.7(5) . . . . yes C(7) Ir(1) P(1) C(45) -35.3(5) . . . . yes C(7) Ir(1) P(1) C(51) -158.4(5) . . . . yes C(10) S(2) Ir(1) C(19) -175.0(5) . . . . yes C(10) S(2) Ir(2) C(16) -13.2(4) . . . . yes C(10) S(2) Ir(2) C(20) 169.0(4) . . . . yes C(10) C(11) C(12) C(13) 4(1) . . . . yes C(10) C(15) C(14) C(13) 0(1) . . . . yes C(11) C(10) C(15) C(14) 4(1) . . . . yes C(11) C(10) C(15) C(18) -172.7(10) . . . . yes C(11) C(12) C(13) C(14) 0(1) . . . . yes C(11) C(12) C(13) C(17) 179(1) . . . . yes C(11) C(16) Ir(2) C(20) 92(9) . . . . yes C(12) C(11) C(10) C(15) -6(1) . . . . yes C(12) C(13) C(14) C(15) -1(2) . . . . yes C(13) C(12) C(11) C(16) -167(1) . . . . yes C(13) C(14) C(15) C(18) 177(1) . . . . yes C(15) C(10) C(11) C(16) 166.0(9) . . . . yes C(15) C(14) C(13) C(17) 178(1) . . . . yes C(16) Ir(2) S(4) C(30) 178.1(5) . . . . yes C(16) Ir(2) P(2) C(57) -22.1(5) . . . . yes C(16) Ir(2) P(2) C(63) -145.7(4) . . . . yes C(16) Ir(2) P(2) C(69) 100.1(4) . . . . yes C(19) Ir(1) S(3) C(21) -12.7(5) . . . . yes C(19) Ir(1) P(1) C(39) -94.2(5) . . . . yes C(19) Ir(1) P(1) C(45) 144.8(5) . . . . yes C(19) Ir(1) P(1) C(51) 21.7(5) . . . . yes C(20) Ir(2) S(4) C(30) -4.2(5) . . . . yes C(20) Ir(2) P(2) C(57) 158.1(5) . . . . yes C(20) Ir(2) P(2) C(63) 34.5(4) . . . . yes C(20) Ir(2) P(2) C(69) -79.7(4) . . . . yes C(21) C(22) C(23) C(24) 1(1) . . . . yes C(21) C(26) C(25) C(24) 0(1) . . . . yes C(22) C(21) C(26) C(25) 0(1) . . . . yes C(22) C(21) C(26) C(29) -176(1) . . . . yes C(22) C(23) C(24) C(25) -1(1) . . . . yes C(22) C(23) C(24) C(28) 172(1) . . . . yes C(23) C(22) C(21) C(26) -1(1) . . . . yes C(23) C(24) C(25) C(26) 1(1) . . . . yes C(24) C(23) C(22) C(27) -177(1) . . . . yes C(24) C(25) C(26) C(29) 177(1) . . . . yes C(26) C(21) C(22) C(27) 177(1) . . . . yes C(26) C(25) C(24) C(28) -173(1) . . . . yes C(30) C(31) C(32) C(33) 0(1) . . . . yes C(30) C(35) C(34) C(33) 1(1) . . . . yes C(31) C(30) C(35) C(34) 0(1) . . . . yes C(31) C(30) C(35) C(38) -177(1) . . . . yes C(31) C(32) C(33) C(34) 1(2) . . . . yes C(31) C(32) C(33) C(37) 179(1) . . . . yes C(32) C(31) C(30) C(35) -1(1) . . . . yes C(32) C(33) C(34) C(35) -2(2) . . . . yes C(33) C(32) C(31) C(36) -174(1) . . . . yes C(33) C(34) C(35) C(38) 179(1) . . . . yes C(35) C(30) C(31) C(36) 173(1) . . . . yes C(35) C(34) C(33) C(37) -179(1) . . . . yes C(39) P(1) C(45) C(46) -142(1) . . . . yes C(39) P(1) C(45) C(50) 43(1) . . . . yes C(39) P(1) C(51) C(52) -28(1) . . . . yes C(39) P(1) C(51) C(56) 154.0(9) . . . . yes C(39) C(40) C(41) C(42) 0(2) . . . . yes C(39) C(44) C(43) C(42) 2(1) . . . . yes C(40) C(39) P(1) C(45) -149.2(9) . . . . yes C(40) C(39) P(1) C(51) -43.3(9) . . . . yes C(40) C(39) C(44) C(43) 1(1) . . . . yes C(40) C(41) C(42) C(43) 4(2) . . . . yes C(41) C(40) C(39) C(44) -1(1) . . . . yes C(41) C(42) C(43) C(44) -4(2) . . . . yes C(44) C(39) P(1) C(45) 34.7(9) . . . . yes C(44) C(39) P(1) C(51) 140.6(8) . . . . yes C(45) P(1) C(51) C(52) 77(1) . . . . yes C(45) P(1) C(51) C(56) -99.4(9) . . . . yes C(45) C(46) C(47) C(48) 0(2) . . . . yes C(45) C(50) C(49) C(48) -1(2) . . . . yes C(46) C(45) P(1) C(51) 111(1) . . . . yes C(46) C(45) C(50) C(49) 3(1) . . . . yes C(46) C(47) C(48) C(49) 1(2) . . . . yes C(47) C(46) C(45) C(50) -2(1) . . . . yes C(47) C(48) C(49) C(50) -1(2) . . . . yes C(50) C(45) P(1) C(51) -63(1) . . . . yes C(51) C(52) C(53) C(54) 0(2) . . . . yes C(51) C(56) C(55) C(54) 0(1) . . . . yes C(52) C(51) C(56) C(55) 2(1) . . . . yes C(52) C(53) C(54) C(55) 1(2) . . . . yes C(53) C(52) C(51) C(56) -1(1) . . . . yes C(53) C(54) C(55) C(56) -1(2) . . . . yes C(57) P(2) C(63) C(64) -119.6(9) . . . . yes C(57) P(2) C(63) C(68) 61.1(9) . . . . yes C(57) P(2) C(69) C(70) -171.8(8) . . . . yes C(57) P(2) C(69) C(74) 5(1) . . . . yes C(57) C(58) C(59) C(60) -2(1) . . . . yes C(57) C(62) C(61) C(60) 1(1) . . . . yes C(58) C(57) P(2) C(63) 23.4(10) . . . . yes C(58) C(57) P(2) C(69) 126.5(9) . . . . yes C(58) C(57) C(62) C(61) -1(1) . . . . yes C(58) C(59) C(60) C(61) 2(2) . . . . yes C(59) C(58) C(57) C(62) 2(1) . . . . yes C(59) C(60) C(61) C(62) -1(2) . . . . yes C(62) C(57) P(2) C(63) -162.4(9) . . . . yes C(62) C(57) P(2) C(69) -59.3(9) . . . . yes C(63) P(2) C(69) C(70) -66.0(8) . . . . yes C(63) P(2) C(69) C(74) 111.0(9) . . . . yes C(63) C(64) C(65) C(66) -1(1) . . . . yes C(63) C(68) C(67) C(66) 0(2) . . . . yes C(64) C(63) P(2) C(69) 132.9(9) . . . . yes C(64) C(63) C(68) C(67) 0(1) . . . . yes C(64) C(65) C(66) C(67) 2(2) . . . . yes C(65) C(64) C(63) C(68) 0(1) . . . . yes C(65) C(66) C(67) C(68) -1(2) . . . . yes C(68) C(63) P(2) C(69) -46.4(9) . . . . yes C(69) C(70) C(71) C(72) 0(1) . . . . yes C(69) C(74) C(73) C(72) 1(2) . . . . yes C(70) C(69) C(74) C(73) 0(1) . . . . yes C(70) C(71) C(72) C(73) 0(1) . . . . yes C(71) C(70) C(69) C(74) 0(1) . . . . yes C(71) C(72) C(73) C(74) -1(2) . . . . yes C(71) C(72) C(73) C(74) -1(2) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(14) C(77) 3.58(3) . . ? C(23) C(73) 3.58(2) . 2_556 ? C(49) C(67) 3.38(2) . 1_665 ? #------------------------------------------------------------------------------ #===END data_[{Ir(SAr)(XyNC)(P)}2(PF2O2)](10) _database_code_CSD 179465 _audit_creation_date 'Mon Jan 14 23:26:39 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C73 H70 Cl2 F8 Ir2 N2 O2 P4 S2 ' _chemical_formula_moiety '?' _chemical_formula_weight 1802.72 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 14.066(3) _cell_length_b 31.694(4) _cell_length_c 16.355(2) _cell_angle_alpha 90 _cell_angle_beta 91.83(1) _cell_angle_gamma 90 _cell_volume 7287(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.9 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 294.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.643 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.943 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.806 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 17444 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_theta_max 27.56 _diffrn_measured_fraction_theta_max 0.9947 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.9947 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.54 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold criterion of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 16760 _reflns_number_gt 10801 _reflns_threshold_criterion 'F^2^>3.0\s(F^2^)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0383 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 10801 _refine_ls_number_parameters 851 _refine_ls_goodness_of_fit_ref 1.385 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00009|Fo|^2^]' _refine_ls_shift/su_max 0.0141 _refine_diff_density_max 0.89 _refine_diff_density_min -0.85 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.19477(2) 0.119446(8) 0.49658(2) 0.03064(7) Uani 1.00 d . . . Ir(2) Ir 0.25263(2) 0.090065(8) 0.29275(2) 0.03235(7) Uani 1.00 d . . . Cl(1) Cl 0.4721(5) 0.2631(2) 0.1070(4) 0.265(4) Uani 1.00 d . . . Cl(2) Cl 0.4866(5) 0.3056(2) -0.0485(4) 0.290(4) Uani 1.00 d . . . S(1) S 0.3321(1) 0.09906(5) 0.42538(10) 0.0328(4) Uani 1.00 d . . . S(2) S 0.1280(1) 0.12611(5) 0.35717(10) 0.0358(5) Uani 1.00 d . . . P(1) P 0.2599(1) 0.10682(6) 0.6267(1) 0.0350(5) Uani 1.00 d . . . P(2) P 0.1630(1) 0.08050(6) 0.1719(1) 0.0388(5) Uani 1.00 d . . . P(3) P 0.1694(2) 0.01909(6) 0.4310(1) 0.0431(6) Uani 1.00 d . . . P(4) P 0.6685(3) 0.1769(1) 0.9205(2) 0.101(1) Uani 1.00 d . . . F(1) F 0.0896(4) -0.0134(2) 0.4247(3) 0.082(2) Uani 1.00 d . . . F(2) F 0.2448(4) -0.0092(2) 0.4730(3) 0.089(2) Uani 1.00 d . . . F(3) F 0.5683(6) 0.1715(4) 0.9450(6) 0.229(5) Uani 1.00 d . . . F(4) F 0.7041(8) 0.1540(5) 0.9946(8) 0.264(7) Uani 1.00 d . . . F(5) F 0.692(1) 0.2131(4) 0.971(1) 0.35(1) Uani 1.00 d . . . F(6) F 0.7667(7) 0.1785(5) 0.8909(6) 0.288(7) Uani 1.00 d . . . F(7) F 0.6379(8) 0.2021(5) 0.8518(8) 0.304(7) Uani 1.00 d . . . F(8) F 0.654(1) 0.1403(4) 0.872(1) 0.312(9) Uani 1.00 d . . . O(1) O 0.1409(3) 0.0521(1) 0.4874(3) 0.046(2) Uani 1.00 d . . . O(2) O 0.2005(4) 0.0286(1) 0.3488(3) 0.049(2) Uani 1.00 d . . . N(1) N -0.0006(4) 0.1405(2) 0.5645(4) 0.048(2) Uani 1.00 d . . . N(2) N 0.4195(4) 0.0497(2) 0.2026(3) 0.044(2) Uani 1.00 d . . . C(1) C 0.4008(5) 0.1458(2) 0.4427(4) 0.036(2) Uani 1.00 d . . . C(2) C 0.3586(5) 0.1785(2) 0.4866(4) 0.039(2) Uani 1.00 d . . . C(3) C 0.4171(5) 0.2097(2) 0.5204(5) 0.049(2) Uani 1.00 d . . . C(4) C 0.5145(6) 0.2098(3) 0.5090(5) 0.062(3) Uani 1.00 d . . . C(5) C 0.5515(5) 0.1788(3) 0.4605(5) 0.058(3) Uani 1.00 d . . . C(6) C 0.4973(5) 0.1466(2) 0.4265(4) 0.042(2) Uani 1.00 d . . . C(7) C 0.2529(5) 0.1794(2) 0.4954(4) 0.037(2) Uani 1.00 d . . . C(8) C 0.5767(7) 0.2419(3) 0.5511(7) 0.093(4) Uani 1.00 d . . . C(9) C 0.5426(5) 0.1125(3) 0.3784(5) 0.063(3) Uani 1.00 d . . . C(10) C 0.1480(5) 0.1777(2) 0.3161(4) 0.043(2) Uani 1.00 d . . . C(11) C 0.2315(5) 0.1841(2) 0.2738(4) 0.043(2) Uani 1.00 d . . . C(12) C 0.2505(6) 0.2251(3) 0.2453(5) 0.061(3) Uani 1.00 d . . . C(13) C 0.1880(8) 0.2575(3) 0.2557(5) 0.071(3) Uani 1.00 d . . . C(14) C 0.1041(8) 0.2488(3) 0.2944(5) 0.077(3) Uani 1.00 d . . . C(15) C 0.0802(6) 0.2099(2) 0.3241(4) 0.053(3) Uani 1.00 d . . . C(16) C 0.3006(5) 0.1490(2) 0.2579(4) 0.041(2) Uani 1.00 d . . . C(17) C 0.2094(10) 0.3011(3) 0.2237(7) 0.124(5) Uani 1.00 d . . . C(18) C -0.0130(7) 0.2013(3) 0.3618(5) 0.075(3) Uani 1.00 d . . . C(19) C 0.0748(5) 0.1351(2) 0.5412(4) 0.038(2) Uani 1.00 d . . . C(20) C -0.0959(6) 0.1394(3) 0.5886(5) 0.058(3) Uani 1.00 d . . . C(21) C -0.1144(7) 0.1555(3) 0.6671(6) 0.078(4) Uani 1.00 d . . . C(22) C -0.2076(9) 0.1535(4) 0.6903(8) 0.117(5) Uani 1.00 d . . . C(23) C -0.2756(9) 0.1360(5) 0.638(1) 0.139(7) Uani 1.00 d . . . C(24) C -0.2551(7) 0.1208(4) 0.5610(8) 0.107(5) Uani 1.00 d . . . C(25) C -0.1634(6) 0.1216(3) 0.5360(6) 0.068(3) Uani 1.00 d . . . C(26) C -0.0374(9) 0.1728(4) 0.7221(6) 0.108(5) Uani 1.00 d . . . C(27) C -0.1381(7) 0.1034(3) 0.4562(6) 0.093(4) Uani 1.00 d . . . C(28) C 0.3586(5) 0.0644(2) 0.2394(4) 0.039(2) Uani 1.00 d . . . C(29) C 0.4937(5) 0.0364(3) 0.1519(4) 0.049(2) Uani 1.00 d . . . C(30) C 0.5092(6) -0.0062(3) 0.1407(5) 0.063(3) Uani 1.00 d . . . C(31) C 0.5834(7) -0.0164(4) 0.0903(7) 0.100(4) Uani 1.00 d . . . C(32) C 0.6333(8) 0.0126(5) 0.0531(8) 0.121(5) Uani 1.00 d . . . C(33) C 0.6172(7) 0.0554(4) 0.0629(6) 0.088(4) Uani 1.00 d . . . C(34) C 0.5460(6) 0.0679(3) 0.1146(5) 0.060(3) Uani 1.00 d . . . C(35) C 0.4534(7) -0.0392(3) 0.1798(6) 0.076(3) Uani 1.00 d . . . C(36) C 0.5265(7) 0.1138(3) 0.1282(5) 0.082(4) Uani 1.00 d . . . C(37) C 0.3563(5) 0.0686(2) 0.6266(4) 0.040(2) Uani 1.00 d . . . C(38) C 0.3402(6) 0.0271(3) 0.6514(5) 0.062(3) Uani 1.00 d . . . C(39) C 0.4093(7) -0.0035(3) 0.6468(6) 0.080(4) Uani 1.00 d . . . C(40) C 0.4943(7) 0.0071(3) 0.6136(6) 0.074(3) Uani 1.00 d . . . C(41) C 0.5131(6) 0.0473(3) 0.5900(5) 0.069(3) Uani 1.00 d . . . C(42) C 0.4440(5) 0.0781(3) 0.5951(4) 0.054(3) Uani 1.00 d . . . C(43) C 0.3035(5) 0.1531(2) 0.6836(4) 0.043(2) Uani 1.00 d . . . C(44) C 0.3938(6) 0.1571(3) 0.7181(5) 0.062(3) Uani 1.00 d . . . C(45) C 0.4185(9) 0.1921(4) 0.7656(7) 0.097(4) Uani 1.00 d . . . C(46) C 0.353(1) 0.2220(4) 0.7772(6) 0.108(5) Uani 1.00 d . . . C(47) C 0.2612(9) 0.2192(3) 0.7453(6) 0.090(4) Uani 1.00 d . . . C(48) C 0.2379(7) 0.1847(3) 0.6967(5) 0.062(3) Uani 1.00 d . . . C(49) C 0.1776(5) 0.0851(2) 0.7001(4) 0.039(2) Uani 1.00 d . . . C(50) C 0.1982(6) 0.0897(3) 0.7831(5) 0.082(3) Uani 1.00 d . . . C(51) C 0.1384(7) 0.0735(4) 0.8399(5) 0.105(4) Uani 1.00 d . . . C(52) C 0.0568(7) 0.0532(4) 0.8161(5) 0.085(4) Uani 1.00 d . . . C(53) C 0.0342(6) 0.0489(3) 0.7352(5) 0.058(3) Uani 1.00 d . . . C(54) C 0.0954(5) 0.0645(2) 0.6768(4) 0.046(2) Uani 1.00 d . . . C(55) C 0.0352(5) 0.0877(2) 0.1791(4) 0.044(2) Uani 1.00 d . . . C(56) C -0.0207(7) 0.1122(3) 0.1266(5) 0.067(3) Uani 1.00 d . . . C(57) C -0.1190(8) 0.1129(4) 0.1347(7) 0.093(4) Uani 1.00 d . . . C(58) C -0.1607(7) 0.0894(4) 0.1920(7) 0.091(4) Uani 1.00 d . . . C(59) C -0.1056(7) 0.0645(3) 0.2455(6) 0.080(4) Uani 1.00 d . . . C(60) C -0.0096(6) 0.0641(3) 0.2370(5) 0.064(3) Uani 1.00 d . . . C(61) C 0.1657(5) 0.0276(2) 0.1283(4) 0.037(2) Uani 1.00 d . . . C(62) C 0.1247(5) 0.0207(2) 0.0502(4) 0.043(2) Uani 1.00 d . . . C(63) C 0.1229(5) -0.0190(3) 0.0158(4) 0.052(2) Uani 1.00 d . . . C(64) C 0.1587(6) -0.0530(3) 0.0593(5) 0.058(3) Uani 1.00 d . . . C(65) C 0.1984(6) -0.0467(2) 0.1359(5) 0.056(3) Uani 1.00 d . . . C(66) C 0.2017(5) -0.0070(2) 0.1712(4) 0.048(2) Uani 1.00 d . . . C(67) C 0.2050(6) 0.1142(2) 0.0906(4) 0.050(2) Uani 1.00 d . . . C(68) C 0.2748(6) 0.1002(3) 0.0396(5) 0.063(3) Uani 1.00 d . . . C(69) C 0.3149(8) 0.1287(4) -0.0159(6) 0.102(4) Uani 1.00 d . . . C(70) C 0.283(1) 0.1693(4) -0.0201(7) 0.123(6) Uani 1.00 d . . . C(71) C 0.217(1) 0.1832(3) 0.0299(6) 0.106(5) Uani 1.00 d . . . C(72) C 0.1781(7) 0.1565(3) 0.0865(5) 0.072(3) Uani 1.00 d . . . C(73) C 0.436(1) 0.2637(7) 0.005(1) 0.230(9) Uiso 1.00 d . . . H(1) H 0.3899 0.2315 0.5521 0.0589 Uiso 1.00 calc . . . H(2) H 0.6175 0.1796 0.4499 0.0694 Uiso 1.00 calc . . . H(3) H 0.2390 0.1931 0.5452 0.0449 Uiso 1.00 calc . . . H(4) H 0.2250 0.1946 0.4507 0.0449 Uiso 1.00 calc . . . H(5) H 0.5723 0.2389 0.6087 0.1118 Uiso 1.00 calc . . . H(6) H 0.5566 0.2694 0.5353 0.1118 Uiso 1.00 calc . . . H(7) H 0.6407 0.2377 0.5362 0.1118 Uiso 1.00 calc . . . H(8) H 0.5731 0.1246 0.3330 0.0752 Uiso 1.00 calc . . . H(9) H 0.4952 0.0932 0.3594 0.0752 Uiso 1.00 calc . . . H(10) H 0.5882 0.0981 0.4121 0.0752 Uiso 1.00 calc . . . H(11) H 0.3080 0.2303 0.2181 0.0738 Uiso 1.00 calc . . . H(12) H 0.0603 0.2713 0.3008 0.0921 Uiso 1.00 calc . . . H(13) H 0.3121 0.1483 0.2010 0.0497 Uiso 1.00 calc . . . H(14) H 0.3585 0.1548 0.2874 0.0497 Uiso 1.00 calc . . . H(15) H 0.2145 0.3000 0.1659 0.1484 Uiso 1.00 calc . . . H(16) H 0.2676 0.3109 0.2478 0.1484 Uiso 1.00 calc . . . H(17) H 0.1595 0.3198 0.2371 0.1484 Uiso 1.00 calc . . . H(18) H -0.0499 0.2264 0.3616 0.0904 Uiso 1.00 calc . . . H(19) H -0.0024 0.1920 0.4165 0.0904 Uiso 1.00 calc . . . H(20) H -0.0461 0.1801 0.3312 0.0904 Uiso 1.00 calc . . . H(21) H -0.2249 0.1641 0.7421 0.1403 Uiso 1.00 calc . . . H(22) H -0.3392 0.1343 0.6559 0.1667 Uiso 1.00 calc . . . H(23) H -0.3044 0.1099 0.5260 0.1280 Uiso 1.00 calc . . . H(24) H -0.0516 0.2013 0.7353 0.1293 Uiso 1.00 calc . . . H(25) H -0.0329 0.1566 0.7709 0.1293 Uiso 1.00 calc . . . H(26) H 0.0214 0.1717 0.6952 0.1293 Uiso 1.00 calc . . . H(27) H -0.0720 0.1070 0.4485 0.1116 Uiso 1.00 calc . . . H(28) H -0.1532 0.0742 0.4553 0.1116 Uiso 1.00 calc . . . H(29) H -0.1731 0.1174 0.4135 0.1116 Uiso 1.00 calc . . . H(30) H 0.5988 -0.0453 0.0825 0.1199 Uiso 1.00 calc . . . H(31) H 0.6822 0.0038 0.0181 0.1447 Uiso 1.00 calc . . . H(32) H 0.6540 0.0757 0.0350 0.1057 Uiso 1.00 calc . . . H(33) H 0.4943 -0.0562 0.2134 0.0912 Uiso 1.00 calc . . . H(34) H 0.4232 -0.0563 0.1389 0.0912 Uiso 1.00 calc . . . H(35) H 0.4065 -0.0266 0.2124 0.0912 Uiso 1.00 calc . . . H(36) H 0.5819 0.1269 0.1512 0.0984 Uiso 1.00 calc . . . H(37) H 0.4756 0.1167 0.1645 0.0984 Uiso 1.00 calc . . . H(38) H 0.5098 0.1268 0.0774 0.0984 Uiso 1.00 calc . . . H(39) H 0.2799 0.0198 0.6720 0.0744 Uiso 1.00 calc . . . H(40) H 0.3984 -0.0313 0.6662 0.0955 Uiso 1.00 calc . . . H(41) H 0.5412 -0.0141 0.6070 0.0887 Uiso 1.00 calc . . . H(42) H 0.5738 0.0542 0.5701 0.0825 Uiso 1.00 calc . . . H(43) H 0.4567 0.1059 0.5768 0.0654 Uiso 1.00 calc . . . H(44) H 0.4398 0.1358 0.7093 0.0739 Uiso 1.00 calc . . . H(45) H 0.4807 0.1947 0.7895 0.1164 Uiso 1.00 calc . . . H(46) H 0.3710 0.2461 0.8085 0.1294 Uiso 1.00 calc . . . H(47) H 0.2154 0.2403 0.7565 0.1077 Uiso 1.00 calc . . . H(48) H 0.1760 0.1827 0.6720 0.0748 Uiso 1.00 calc . . . H(49) H 0.2544 0.1041 0.8009 0.0985 Uiso 1.00 calc . . . H(50) H 0.1541 0.0765 0.8966 0.1256 Uiso 1.00 calc . . . H(51) H 0.0159 0.0421 0.8559 0.1015 Uiso 1.00 calc . . . H(52) H -0.0233 0.0353 0.7183 0.0698 Uiso 1.00 calc . . . H(53) H 0.0800 0.0607 0.6203 0.0549 Uiso 1.00 calc . . . H(54) H 0.0078 0.1284 0.0852 0.0800 Uiso 1.00 calc . . . H(55) H -0.1571 0.1301 0.0993 0.1119 Uiso 1.00 calc . . . H(56) H -0.2279 0.0899 0.1961 0.1094 Uiso 1.00 calc . . . H(57) H -0.1343 0.0482 0.2867 0.0962 Uiso 1.00 calc . . . H(58) H 0.0281 0.0469 0.2727 0.0771 Uiso 1.00 calc . . . H(59) H 0.0976 0.0437 0.0205 0.0511 Uiso 1.00 calc . . . H(60) H 0.0970 -0.0229 -0.0380 0.0623 Uiso 1.00 calc . . . H(61) H 0.1559 -0.0805 0.0364 0.0701 Uiso 1.00 calc . . . H(62) H 0.2241 -0.0701 0.1655 0.0676 Uiso 1.00 calc . . . H(63) H 0.2287 -0.0034 0.2247 0.0582 Uiso 1.00 calc . . . H(64) H 0.2955 0.0717 0.0419 0.0758 Uiso 1.00 calc . . . H(65) H 0.3641 0.1196 -0.0503 0.1225 Uiso 1.00 calc . . . H(66) H 0.3081 0.1879 -0.0595 0.1475 Uiso 1.00 calc . . . H(67) H 0.1974 0.2118 0.0267 0.1275 Uiso 1.00 calc . . . H(68) H 0.1324 0.1670 0.1228 0.0867 Uiso 1.00 calc . . . H(69) H 0.3685 0.2665 0.0019 0.2757 Uiso 1.00 calc . . . H(70) H 0.4537 0.2379 -0.0192 0.2757 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0339(1) 0.0312(1) 0.0270(1) 0.0008(1) 0.00308(10) -0.0002(1) Ir(2) 0.0408(2) 0.0295(1) 0.0270(1) 0.0000(1) 0.0052(1) 0.0000(1) Cl(1) 0.312(8) 0.286(8) 0.199(6) -0.068(6) 0.017(5) -0.005(5) Cl(2) 0.310(8) 0.330(9) 0.223(6) -0.058(7) -0.084(6) -0.026(6) S(1) 0.0356(9) 0.0311(9) 0.0319(8) 0.0006(7) 0.0042(7) -0.0004(7) S(2) 0.0402(10) 0.0358(10) 0.0315(9) 0.0039(8) 0.0023(7) 0.0000(7) P(1) 0.039(1) 0.0376(10) 0.0288(9) -0.0020(8) 0.0013(7) 0.0033(7) P(2) 0.052(1) 0.035(1) 0.0292(9) -0.0012(9) 0.0013(8) -0.0007(7) P(3) 0.060(1) 0.035(1) 0.0343(10) -0.0105(9) 0.0038(9) 0.0011(8) P(4) 0.119(3) 0.097(3) 0.088(2) 0.002(2) 0.023(2) 0.004(2) F(1) 0.110(4) 0.076(4) 0.062(3) -0.055(3) 0.017(3) -0.018(3) F(2) 0.127(5) 0.076(4) 0.064(3) 0.041(3) -0.005(3) 0.014(3) F(3) 0.102(6) 0.42(2) 0.169(8) 0.023(9) 0.060(6) 0.064(10) F(4) 0.20(1) 0.36(2) 0.22(1) -0.04(1) -0.051(9) 0.17(1) F(5) 0.48(3) 0.19(1) 0.39(2) 0.04(1) -0.05(2) -0.17(1) F(6) 0.139(9) 0.58(2) 0.150(9) -0.09(1) 0.040(7) -0.06(1) F(7) 0.23(1) 0.38(2) 0.30(1) -0.08(1) -0.08(1) 0.28(1) F(8) 0.32(2) 0.21(1) 0.42(2) -0.08(1) 0.13(2) -0.19(1) O(1) 0.059(3) 0.044(3) 0.038(3) -0.013(2) 0.015(2) -0.003(2) O(2) 0.080(4) 0.033(3) 0.035(3) -0.009(3) 0.010(3) -0.003(2) N(1) 0.044(4) 0.052(4) 0.049(4) 0.011(3) 0.010(3) -0.001(3) N(2) 0.042(4) 0.051(4) 0.039(3) 0.000(3) 0.010(3) -0.005(3) C(1) 0.045(4) 0.031(4) 0.031(3) -0.006(3) 0.000(3) 0.001(3) C(2) 0.045(4) 0.037(4) 0.035(4) -0.004(3) 0.000(3) 0.005(3) C(3) 0.052(5) 0.037(4) 0.058(5) -0.010(4) 0.006(4) -0.006(4) C(4) 0.067(6) 0.046(5) 0.072(6) -0.020(4) -0.003(5) -0.006(4) C(5) 0.045(5) 0.059(6) 0.070(6) -0.017(4) 0.002(4) 0.004(4) C(6) 0.040(4) 0.044(4) 0.042(4) 0.002(3) 0.006(3) 0.003(3) C(7) 0.055(5) 0.031(4) 0.026(3) 0.005(3) 0.005(3) -0.003(3) C(8) 0.068(7) 0.071(7) 0.140(10) -0.030(5) -0.003(6) -0.037(7) C(9) 0.040(5) 0.079(6) 0.069(6) -0.001(4) 0.011(4) -0.014(5) C(10) 0.060(5) 0.039(4) 0.029(4) 0.010(4) -0.005(3) 0.002(3) C(11) 0.060(5) 0.037(4) 0.033(4) 0.003(4) 0.004(3) 0.000(3) C(12) 0.086(7) 0.040(5) 0.058(5) 0.000(5) 0.011(5) 0.008(4) C(13) 0.110(8) 0.042(5) 0.062(6) 0.015(5) 0.008(6) 0.010(4) C(14) 0.121(9) 0.050(6) 0.059(6) 0.039(6) -0.004(6) 0.002(4) C(15) 0.070(6) 0.045(5) 0.045(5) 0.019(4) 0.003(4) 0.001(4) C(16) 0.053(4) 0.034(4) 0.037(4) -0.008(3) 0.006(3) -0.003(3) C(17) 0.19(1) 0.043(6) 0.14(1) 0.007(7) 0.041(9) 0.039(7) C(18) 0.087(7) 0.070(6) 0.070(6) 0.031(5) 0.008(5) 0.009(5) C(19) 0.045(4) 0.039(4) 0.031(4) 0.003(3) 0.007(3) 0.004(3) C(20) 0.048(5) 0.059(5) 0.068(6) 0.021(4) 0.024(4) 0.013(4) C(21) 0.074(7) 0.072(7) 0.090(8) 0.012(5) 0.042(6) -0.002(6) C(22) 0.097(9) 0.12(1) 0.14(1) 0.017(8) 0.080(9) -0.010(9) C(23) 0.064(8) 0.15(1) 0.20(2) 0.007(8) 0.07(1) 0.03(1) C(24) 0.049(6) 0.14(1) 0.13(1) -0.006(7) 0.015(7) 0.035(9) C(25) 0.051(5) 0.075(7) 0.077(6) 0.002(5) 0.009(5) 0.020(5) C(26) 0.13(1) 0.12(1) 0.080(8) 0.008(8) 0.043(7) -0.030(7) C(27) 0.097(8) 0.100(9) 0.082(7) -0.029(7) 0.005(6) 0.020(6) C(28) 0.045(4) 0.037(4) 0.034(4) -0.007(3) 0.002(3) 0.004(3) C(29) 0.041(4) 0.068(6) 0.037(4) 0.003(4) 0.010(3) -0.008(4) C(30) 0.054(5) 0.073(6) 0.061(6) 0.008(5) 0.005(4) -0.010(5) C(31) 0.071(7) 0.095(9) 0.14(1) 0.027(6) 0.050(7) -0.016(7) C(32) 0.076(8) 0.14(1) 0.15(1) 0.011(8) 0.058(8) -0.04(1) C(33) 0.064(7) 0.13(1) 0.075(7) -0.020(7) 0.035(5) -0.010(7) C(34) 0.048(5) 0.078(7) 0.054(5) -0.004(5) 0.002(4) -0.014(5) C(35) 0.078(7) 0.064(6) 0.086(7) 0.020(5) 0.014(5) -0.003(5) C(36) 0.091(7) 0.091(8) 0.065(6) -0.026(6) 0.027(5) -0.007(6) C(37) 0.043(4) 0.043(4) 0.032(4) 0.006(3) -0.007(3) 0.001(3) C(38) 0.060(6) 0.056(6) 0.071(6) 0.001(4) -0.003(4) 0.005(4) C(39) 0.083(7) 0.057(6) 0.098(8) 0.024(6) -0.005(6) 0.005(5) C(40) 0.068(7) 0.084(7) 0.069(6) 0.041(6) -0.002(5) -0.012(5) C(41) 0.045(5) 0.107(8) 0.055(5) 0.018(5) 0.005(4) 0.017(5) C(42) 0.046(5) 0.079(6) 0.039(4) 0.002(4) 0.003(3) 0.014(4) C(43) 0.053(5) 0.042(4) 0.033(4) -0.011(4) 0.000(3) 0.003(3) C(44) 0.058(5) 0.071(6) 0.055(5) -0.018(5) -0.014(4) 0.002(4) C(45) 0.11(1) 0.096(9) 0.079(8) -0.053(8) -0.031(7) 0.003(7) C(46) 0.19(2) 0.076(8) 0.051(6) -0.035(9) -0.029(8) -0.009(6) C(47) 0.16(1) 0.057(6) 0.053(6) 0.009(7) 0.003(7) -0.018(5) C(48) 0.095(7) 0.048(5) 0.044(5) 0.000(5) -0.006(5) -0.008(4) C(49) 0.037(4) 0.050(5) 0.031(4) 0.001(3) 0.004(3) 0.003(3) C(50) 0.071(6) 0.139(10) 0.035(5) -0.044(6) -0.005(4) 0.013(5) C(51) 0.089(8) 0.19(1) 0.033(5) -0.064(8) 0.001(5) 0.026(6) C(52) 0.074(7) 0.133(10) 0.048(5) -0.035(6) 0.021(5) 0.011(6) C(53) 0.053(5) 0.073(6) 0.049(5) -0.027(4) 0.009(4) 0.003(4) C(54) 0.051(5) 0.053(5) 0.033(4) -0.003(4) 0.003(3) 0.003(3) C(55) 0.049(4) 0.047(4) 0.037(4) 0.009(4) -0.002(3) -0.015(3) C(56) 0.073(6) 0.062(6) 0.064(6) 0.016(5) -0.012(5) -0.006(5) C(57) 0.073(8) 0.104(9) 0.101(9) 0.041(7) -0.028(6) -0.035(7) C(58) 0.053(6) 0.12(1) 0.099(9) 0.008(7) 0.002(6) -0.045(8) C(59) 0.058(6) 0.109(9) 0.074(7) -0.019(6) 0.007(5) -0.013(6) C(60) 0.056(6) 0.072(6) 0.065(6) -0.004(5) 0.003(4) -0.001(5) C(61) 0.044(4) 0.033(4) 0.033(4) -0.001(3) 0.005(3) -0.005(3) C(62) 0.040(4) 0.048(5) 0.040(4) -0.001(3) 0.004(3) -0.006(3) C(63) 0.055(5) 0.056(5) 0.046(4) -0.004(4) 0.004(4) -0.021(4) C(64) 0.057(5) 0.048(5) 0.071(6) -0.003(4) 0.009(4) -0.026(4) C(65) 0.062(5) 0.044(5) 0.062(5) 0.006(4) 0.006(4) -0.004(4) C(66) 0.062(5) 0.042(4) 0.042(4) 0.005(4) 0.003(4) -0.012(3) C(67) 0.076(6) 0.045(5) 0.029(4) -0.020(4) -0.006(4) 0.001(3) C(68) 0.086(7) 0.069(6) 0.035(4) -0.019(5) 0.007(4) 0.000(4) C(69) 0.122(10) 0.14(1) 0.044(6) -0.068(9) 0.020(6) -0.012(6) C(70) 0.22(2) 0.088(9) 0.059(7) -0.08(1) -0.010(8) 0.023(7) C(71) 0.20(1) 0.067(7) 0.052(6) -0.029(8) -0.014(7) 0.024(6) C(72) 0.099(8) 0.067(6) 0.050(5) -0.014(6) -0.011(5) 0.017(5) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) S(1) 2.376(2) . . yes Ir(1) S(2) 2.447(2) . . yes Ir(1) P(1) 2.325(2) . . yes Ir(1) O(1) 2.267(4) . . yes Ir(1) C(7) 2.068(7) . . yes Ir(1) C(19) 1.926(7) . . yes Ir(2) S(1) 2.425(2) . . yes Ir(2) S(2) 2.368(2) . . yes Ir(2) P(2) 2.330(2) . . yes Ir(2) O(2) 2.284(4) . . yes Ir(2) C(16) 2.071(7) . . yes Ir(2) C(28) 1.931(7) . . yes Cl(1) C(73) 1.72(2) . . yes Cl(2) C(73) 1.76(2) . . yes S(1) C(1) 1.786(7) . . yes S(2) C(10) 1.793(7) . . yes P(1) C(37) 1.819(7) . . yes P(1) C(43) 1.831(7) . . yes P(1) C(49) 1.829(7) . . yes P(2) C(55) 1.820(7) . . yes P(2) C(61) 1.823(7) . . yes P(2) C(67) 1.819(7) . . yes P(3) F(1) 1.525(5) . . yes P(3) F(2) 1.534(5) . . yes P(3) O(1) 1.460(5) . . yes P(3) O(2) 1.458(4) . . yes P(4) F(3) 1.487(8) . . yes P(4) F(4) 1.486(9) . . yes P(4) F(5) 1.45(1) . . yes P(4) F(6) 1.479(9) . . yes P(4) F(7) 1.433(8) . . yes P(4) F(8) 1.415(10) . . yes N(1) C(19) 1.151(8) . . yes N(1) C(20) 1.410(9) . . yes N(2) C(28) 1.159(8) . . yes N(2) C(29) 1.418(8) . . yes C(1) C(2) 1.404(9) . . yes C(1) C(6) 1.392(9) . . yes C(2) C(3) 1.391(9) . . yes C(2) C(7) 1.498(9) . . yes C(3) C(4) 1.39(1) . . yes C(3) H(1) 0.950 . . no C(4) C(5) 1.38(1) . . yes C(4) C(8) 1.49(1) . . yes C(5) C(6) 1.381(10) . . yes C(5) H(2) 0.950 . . no C(6) C(9) 1.492(10) . . yes C(7) H(3) 0.950 . . no C(7) H(4) 0.950 . . no C(8) H(5) 0.950 . . no C(8) H(6) 0.950 . . no C(8) H(7) 0.950 . . no C(9) H(8) 0.950 . . no C(9) H(9) 0.950 . . no C(9) H(10) 0.950 . . no C(10) C(11) 1.397(9) . . yes C(10) C(15) 1.406(9) . . yes C(11) C(12) 1.408(10) . . yes C(11) C(16) 1.507(9) . . yes C(12) C(13) 1.37(1) . . yes C(12) H(11) 0.950 . . no C(13) C(14) 1.38(1) . . yes C(13) C(17) 1.51(1) . . yes C(14) C(15) 1.37(1) . . yes C(14) H(12) 0.950 . . no C(15) C(18) 1.49(1) . . yes C(16) H(13) 0.950 . . no C(16) H(14) 0.950 . . no C(17) H(15) 0.950 . . no C(17) H(16) 0.950 . . no C(17) H(17) 0.950 . . no C(18) H(18) 0.950 . . no C(18) H(19) 0.950 . . no C(18) H(20) 0.950 . . no C(20) C(21) 1.41(1) . . yes C(20) C(25) 1.38(1) . . yes C(21) C(22) 1.38(1) . . yes C(21) C(26) 1.49(1) . . yes C(22) C(23) 1.38(2) . . yes C(22) H(21) 0.950 . . no C(23) C(24) 1.39(2) . . yes C(23) H(22) 0.950 . . no C(24) C(25) 1.37(1) . . yes C(24) H(23) 0.950 . . no C(25) C(27) 1.48(1) . . yes C(26) H(24) 0.950 . . no C(26) H(25) 0.950 . . no C(26) H(26) 0.950 . . no C(27) H(27) 0.950 . . no C(27) H(28) 0.950 . . no C(27) H(29) 0.950 . . no C(29) C(30) 1.38(1) . . yes C(29) C(34) 1.39(1) . . yes C(30) C(31) 1.39(1) . . yes C(30) C(35) 1.47(1) . . yes C(31) C(32) 1.32(1) . . yes C(31) H(30) 0.950 . . no C(32) C(33) 1.39(1) . . yes C(32) H(31) 0.950 . . no C(33) C(34) 1.39(1) . . yes C(33) H(32) 0.950 . . no C(34) C(36) 1.50(1) . . yes C(35) H(33) 0.950 . . no C(35) H(34) 0.950 . . no C(35) H(35) 0.950 . . no C(36) H(36) 0.950 . . no C(36) H(37) 0.950 . . no C(36) H(38) 0.950 . . no C(37) C(38) 1.396(10) . . yes C(37) C(42) 1.386(9) . . yes C(38) C(39) 1.38(1) . . yes C(38) H(39) 0.950 . . no C(39) C(40) 1.37(1) . . yes C(39) H(40) 0.950 . . no C(40) C(41) 1.36(1) . . yes C(40) H(41) 0.950 . . no C(41) C(42) 1.38(1) . . yes C(41) H(42) 0.950 . . no C(42) H(43) 0.950 . . no C(43) C(44) 1.380(10) . . yes C(43) C(48) 1.38(1) . . yes C(44) C(45) 1.39(1) . . yes C(44) H(44) 0.950 . . no C(45) C(46) 1.34(2) . . yes C(45) H(45) 0.950 . . no C(46) C(47) 1.38(2) . . yes C(46) H(46) 0.950 . . no C(47) C(48) 1.39(1) . . yes C(47) H(47) 0.950 . . no C(48) H(48) 0.950 . . no C(49) C(50) 1.387(9) . . yes C(49) C(54) 1.372(9) . . yes C(50) C(51) 1.37(1) . . yes C(50) H(49) 0.950 . . no C(51) C(52) 1.36(1) . . yes C(51) H(50) 0.950 . . no C(52) C(53) 1.36(1) . . yes C(52) H(51) 0.950 . . no C(53) C(54) 1.396(9) . . yes C(53) H(52) 0.950 . . no C(54) H(53) 0.950 . . no C(55) C(56) 1.38(1) . . yes C(55) C(60) 1.37(1) . . yes C(56) C(57) 1.39(1) . . yes C(56) H(54) 0.950 . . no C(57) C(58) 1.34(1) . . yes C(57) H(55) 0.950 . . no C(58) C(59) 1.40(1) . . yes C(58) H(56) 0.950 . . no C(59) C(60) 1.36(1) . . yes C(59) H(57) 0.950 . . no C(60) H(58) 0.950 . . no C(61) C(62) 1.402(9) . . yes C(61) C(66) 1.389(9) . . yes C(62) C(63) 1.375(9) . . yes C(62) H(59) 0.950 . . no C(63) C(64) 1.38(1) . . yes C(63) H(60) 0.950 . . no C(64) C(65) 1.37(1) . . yes C(64) H(61) 0.950 . . no C(65) C(66) 1.384(10) . . yes C(65) H(62) 0.950 . . no C(66) H(63) 0.950 . . no C(67) C(68) 1.38(1) . . yes C(67) C(72) 1.39(1) . . yes C(68) C(69) 1.41(1) . . yes C(68) H(64) 0.950 . . no C(69) C(70) 1.36(2) . . yes C(69) H(65) 0.950 . . no C(70) C(71) 1.33(2) . . yes C(70) H(66) 0.950 . . no C(71) C(72) 1.38(1) . . yes C(71) H(67) 0.950 . . no C(72) H(68) 0.950 . . no C(73) H(69) 0.950 . . no C(73) H(70) 0.950 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ir(1) S(2) 81.98(6) . . . yes S(1) Ir(1) P(1) 95.68(6) . . . yes S(1) Ir(1) O(1) 89.2(1) . . . yes S(1) Ir(1) C(7) 85.3(2) . . . yes S(1) Ir(1) C(19) 172.7(2) . . . yes S(2) Ir(1) P(1) 174.96(6) . . . yes S(2) Ir(1) O(1) 84.4(1) . . . yes S(2) Ir(1) C(7) 93.0(2) . . . yes S(2) Ir(1) C(19) 90.9(2) . . . yes P(1) Ir(1) O(1) 91.1(1) . . . yes P(1) Ir(1) C(7) 91.3(2) . . . yes P(1) Ir(1) C(19) 91.3(2) . . . yes O(1) Ir(1) C(7) 174.2(2) . . . yes O(1) Ir(1) C(19) 88.4(2) . . . yes C(7) Ir(1) C(19) 96.8(3) . . . yes S(1) Ir(2) S(2) 82.63(6) . . . yes S(1) Ir(2) P(2) 174.58(6) . . . yes S(1) Ir(2) O(2) 83.4(1) . . . yes S(1) Ir(2) C(16) 89.7(2) . . . yes S(1) Ir(2) C(28) 96.5(2) . . . yes S(2) Ir(2) P(2) 92.99(6) . . . yes S(2) Ir(2) O(2) 88.9(1) . . . yes S(2) Ir(2) C(16) 86.6(2) . . . yes S(2) Ir(2) C(28) 176.1(2) . . . yes P(2) Ir(2) O(2) 93.3(1) . . . yes P(2) Ir(2) C(16) 93.2(2) . . . yes P(2) Ir(2) C(28) 88.0(2) . . . yes O(2) Ir(2) C(16) 172.3(2) . . . yes O(2) Ir(2) C(28) 94.8(2) . . . yes C(16) Ir(2) C(28) 89.6(3) . . . yes Ir(1) S(1) Ir(2) 96.42(6) . . . yes Ir(1) S(1) C(1) 98.1(2) . . . yes Ir(2) S(1) C(1) 118.1(2) . . . yes Ir(1) S(2) Ir(2) 96.06(6) . . . yes Ir(1) S(2) C(10) 111.6(2) . . . yes Ir(2) S(2) C(10) 98.4(2) . . . yes Ir(1) P(1) C(37) 112.7(2) . . . yes Ir(1) P(1) C(43) 116.3(2) . . . yes Ir(1) P(1) C(49) 115.3(2) . . . yes C(37) P(1) C(43) 107.3(3) . . . yes C(37) P(1) C(49) 103.7(3) . . . yes C(43) P(1) C(49) 100.1(3) . . . yes Ir(2) P(2) C(55) 115.9(2) . . . yes Ir(2) P(2) C(61) 115.7(2) . . . yes Ir(2) P(2) C(67) 111.3(2) . . . yes C(55) P(2) C(61) 100.0(3) . . . yes C(55) P(2) C(67) 108.6(4) . . . yes C(61) P(2) C(67) 104.1(3) . . . yes F(1) P(3) F(2) 97.6(3) . . . yes F(1) P(3) O(1) 108.1(3) . . . yes F(1) P(3) O(2) 108.7(3) . . . yes F(2) P(3) O(1) 109.6(3) . . . yes F(2) P(3) O(2) 108.1(3) . . . yes O(1) P(3) O(2) 122.0(3) . . . yes F(3) P(4) F(4) 91.2(6) . . . yes F(3) P(4) F(5) 98.0(8) . . . yes F(3) P(4) F(6) 174.4(8) . . . yes F(3) P(4) F(7) 90.6(6) . . . yes F(3) P(4) F(8) 86.2(7) . . . yes F(4) P(4) F(5) 81.8(8) . . . yes F(4) P(4) F(6) 89.5(7) . . . yes F(4) P(4) F(7) 175.2(9) . . . yes F(4) P(4) F(8) 95.4(9) . . . yes F(5) P(4) F(6) 87.6(9) . . . yes F(5) P(4) F(7) 93.6(10) . . . yes F(5) P(4) F(8) 174.9(10) . . . yes F(6) P(4) F(7) 89.1(7) . . . yes F(6) P(4) F(8) 88.2(7) . . . yes F(7) P(4) F(8) 89.1(9) . . . yes Ir(1) O(1) P(3) 128.3(3) . . . yes Ir(2) O(2) P(3) 131.0(3) . . . yes C(19) N(1) C(20) 169.6(8) . . . yes C(28) N(2) C(29) 172.9(7) . . . yes S(1) C(1) C(2) 117.3(5) . . . yes S(1) C(1) C(6) 120.7(5) . . . yes C(2) C(1) C(6) 121.0(6) . . . yes C(1) C(2) C(3) 118.3(6) . . . yes C(1) C(2) C(7) 119.9(6) . . . yes C(3) C(2) C(7) 121.8(6) . . . yes C(2) C(3) C(4) 121.5(7) . . . yes C(2) C(3) H(1) 119.2 . . . no C(4) C(3) H(1) 119.2 . . . no C(3) C(4) C(5) 118.0(7) . . . yes C(3) C(4) C(8) 120.3(8) . . . yes C(5) C(4) C(8) 121.6(8) . . . yes C(4) C(5) C(6) 123.1(7) . . . yes C(4) C(5) H(2) 118.5 . . . no C(6) C(5) H(2) 118.5 . . . no C(1) C(6) C(5) 117.8(7) . . . yes C(1) C(6) C(9) 121.5(7) . . . yes C(5) C(6) C(9) 120.5(7) . . . yes Ir(1) C(7) C(2) 112.3(4) . . . yes Ir(1) C(7) H(3) 108.8 . . . no Ir(1) C(7) H(4) 108.8 . . . no C(2) C(7) H(3) 108.8 . . . no C(2) C(7) H(4) 108.8 . . . no H(3) C(7) H(4) 109.5 . . . no C(4) C(8) H(5) 109.5 . . . no C(4) C(8) H(6) 109.5 . . . no C(4) C(8) H(7) 109.5 . . . no H(5) C(8) H(6) 109.5 . . . no H(5) C(8) H(7) 109.5 . . . no H(6) C(8) H(7) 109.5 . . . no C(6) C(9) H(8) 109.5 . . . no C(6) C(9) H(9) 109.5 . . . no C(6) C(9) H(10) 109.5 . . . no H(8) C(9) H(9) 109.5 . . . no H(8) C(9) H(10) 109.5 . . . no H(9) C(9) H(10) 109.5 . . . no S(2) C(10) C(11) 117.5(5) . . . yes S(2) C(10) C(15) 120.8(6) . . . yes C(11) C(10) C(15) 121.6(7) . . . yes C(10) C(11) C(12) 118.0(7) . . . yes C(10) C(11) C(16) 122.4(6) . . . yes C(12) C(11) C(16) 119.6(7) . . . yes C(11) C(12) C(13) 121.5(8) . . . yes C(11) C(12) H(11) 119.2 . . . no C(13) C(12) H(11) 119.2 . . . no C(12) C(13) C(14) 117.9(8) . . . yes C(12) C(13) C(17) 120.6(9) . . . yes C(14) C(13) C(17) 121.6(9) . . . yes C(13) C(14) C(15) 124.3(8) . . . yes C(13) C(14) H(12) 117.8 . . . no C(15) C(14) H(12) 117.8 . . . no C(10) C(15) C(14) 116.4(8) . . . yes C(10) C(15) C(18) 120.9(7) . . . yes C(14) C(15) C(18) 122.6(8) . . . yes Ir(2) C(16) C(11) 113.6(5) . . . yes Ir(2) C(16) H(13) 108.4 . . . no Ir(2) C(16) H(14) 108.4 . . . no C(11) C(16) H(13) 108.4 . . . no C(11) C(16) H(14) 108.4 . . . no H(13) C(16) H(14) 109.5 . . . no C(13) C(17) H(15) 109.5 . . . no C(13) C(17) H(16) 109.5 . . . no C(13) C(17) H(17) 109.5 . . . no H(15) C(17) H(16) 109.5 . . . no H(15) C(17) H(17) 109.5 . . . no H(16) C(17) H(17) 109.5 . . . no C(15) C(18) H(18) 109.5 . . . no C(15) C(18) H(19) 109.5 . . . no C(15) C(18) H(20) 109.5 . . . no H(18) C(18) H(19) 109.5 . . . no H(18) C(18) H(20) 109.5 . . . no H(19) C(18) H(20) 109.5 . . . no Ir(1) C(19) N(1) 172.7(7) . . . yes N(1) C(20) C(21) 116.7(8) . . . yes N(1) C(20) C(25) 118.4(7) . . . yes C(21) C(20) C(25) 124.8(8) . . . yes C(20) C(21) C(22) 115(1) . . . yes C(20) C(21) C(26) 122.0(8) . . . yes C(22) C(21) C(26) 122(1) . . . yes C(21) C(22) C(23) 119(1) . . . yes C(21) C(22) H(21) 120.1 . . . no C(23) C(22) H(21) 120.1 . . . no C(22) C(23) C(24) 122(1) . . . yes C(22) C(23) H(22) 118.6 . . . no C(24) C(23) H(22) 118.6 . . . no C(23) C(24) C(25) 119(1) . . . yes C(23) C(24) H(23) 120.4 . . . no C(25) C(24) H(23) 120.3 . . . no C(20) C(25) C(24) 117.3(10) . . . yes C(20) C(25) C(27) 122.0(8) . . . yes C(24) C(25) C(27) 120(1) . . . yes C(21) C(26) H(24) 109.5 . . . no C(21) C(26) H(25) 109.5 . . . no C(21) C(26) H(26) 109.5 . . . no H(24) C(26) H(25) 109.5 . . . no H(24) C(26) H(26) 109.5 . . . no H(25) C(26) H(26) 109.5 . . . no C(25) C(27) H(27) 109.5 . . . no C(25) C(27) H(28) 109.5 . . . no C(25) C(27) H(29) 109.5 . . . no H(27) C(27) H(28) 109.5 . . . no H(27) C(27) H(29) 109.5 . . . no H(28) C(27) H(29) 109.5 . . . no Ir(2) C(28) N(2) 175.7(6) . . . yes N(2) C(29) C(30) 119.3(7) . . . yes N(2) C(29) C(34) 116.9(7) . . . yes C(30) C(29) C(34) 123.8(7) . . . yes C(29) C(30) C(31) 115.6(9) . . . yes C(29) C(30) C(35) 123.5(8) . . . yes C(31) C(30) C(35) 120.9(9) . . . yes C(30) C(31) C(32) 122(1) . . . yes C(30) C(31) H(30) 118.9 . . . no C(32) C(31) H(30) 118.9 . . . no C(31) C(32) C(33) 122.6(10) . . . yes C(31) C(32) H(31) 118.7 . . . no C(33) C(32) H(31) 118.7 . . . no C(32) C(33) C(34) 118.2(10) . . . yes C(32) C(33) H(32) 120.9 . . . no C(34) C(33) H(32) 120.9 . . . no C(29) C(34) C(33) 117.6(9) . . . yes C(29) C(34) C(36) 122.0(7) . . . yes C(33) C(34) C(36) 120.4(9) . . . yes C(30) C(35) H(33) 109.5 . . . no C(30) C(35) H(34) 109.5 . . . no C(30) C(35) H(35) 109.5 . . . no H(33) C(35) H(34) 109.5 . . . no H(33) C(35) H(35) 109.5 . . . no H(34) C(35) H(35) 109.5 . . . no C(34) C(36) H(36) 109.5 . . . no C(34) C(36) H(37) 109.5 . . . no C(34) C(36) H(38) 109.5 . . . no H(36) C(36) H(37) 109.5 . . . no H(36) C(36) H(38) 109.5 . . . no H(37) C(36) H(38) 109.5 . . . no P(1) C(37) C(38) 120.0(6) . . . yes P(1) C(37) C(42) 121.9(6) . . . yes C(38) C(37) C(42) 117.9(7) . . . yes C(37) C(38) C(39) 121.7(8) . . . yes C(37) C(38) H(39) 119.2 . . . no C(39) C(38) H(39) 119.2 . . . no C(38) C(39) C(40) 118.4(9) . . . yes C(38) C(39) H(40) 120.8 . . . no C(40) C(39) H(40) 120.8 . . . no C(39) C(40) C(41) 121.5(8) . . . yes C(39) C(40) H(41) 119.2 . . . no C(41) C(40) H(41) 119.3 . . . no C(40) C(41) C(42) 120.1(8) . . . yes C(40) C(41) H(42) 119.9 . . . no C(42) C(41) H(42) 119.9 . . . no C(37) C(42) C(41) 120.3(8) . . . yes C(37) C(42) H(43) 119.8 . . . no C(41) C(42) H(43) 119.8 . . . no P(1) C(43) C(44) 124.8(6) . . . yes P(1) C(43) C(48) 116.4(6) . . . yes C(44) C(43) C(48) 118.6(7) . . . yes C(43) C(44) C(45) 120.9(9) . . . yes C(43) C(44) H(44) 119.6 . . . no C(45) C(44) H(44) 119.6 . . . no C(44) C(45) C(46) 118(1) . . . yes C(44) C(45) H(45) 120.5 . . . no C(46) C(45) H(45) 120.5 . . . no C(45) C(46) C(47) 122(1) . . . yes C(45) C(46) H(46) 118.6 . . . no C(47) C(46) H(46) 118.7 . . . no C(46) C(47) C(48) 117(1) . . . yes C(46) C(47) H(47) 121.1 . . . no C(48) C(47) H(47) 121.1 . . . no C(43) C(48) C(47) 120.9(9) . . . yes C(43) C(48) H(48) 119.5 . . . no C(47) C(48) H(48) 119.5 . . . no P(1) C(49) C(50) 119.1(6) . . . yes P(1) C(49) C(54) 122.8(5) . . . yes C(50) C(49) C(54) 118.0(6) . . . yes C(49) C(50) C(51) 120.7(8) . . . yes C(49) C(50) H(49) 119.7 . . . no C(51) C(50) H(49) 119.7 . . . no C(50) C(51) C(52) 120.8(8) . . . yes C(50) C(51) H(50) 119.6 . . . no C(52) C(51) H(50) 119.6 . . . no C(51) C(52) C(53) 119.6(8) . . . yes C(51) C(52) H(51) 120.2 . . . no C(53) C(52) H(51) 120.2 . . . no C(52) C(53) C(54) 120.1(7) . . . yes C(52) C(53) H(52) 119.9 . . . no C(54) C(53) H(52) 119.9 . . . no C(49) C(54) C(53) 120.7(7) . . . yes C(49) C(54) H(53) 119.6 . . . no C(53) C(54) H(53) 119.6 . . . no P(2) C(55) C(56) 124.9(6) . . . yes P(2) C(55) C(60) 116.9(6) . . . yes C(56) C(55) C(60) 118.0(8) . . . yes C(55) C(56) C(57) 119.7(9) . . . yes C(55) C(56) H(54) 120.1 . . . no C(57) C(56) H(54) 120.1 . . . no C(56) C(57) C(58) 120(1) . . . yes C(56) C(57) H(55) 119.6 . . . no C(58) C(57) H(55) 119.6 . . . no C(57) C(58) C(59) 120.3(10) . . . yes C(57) C(58) H(56) 119.8 . . . no C(59) C(58) H(56) 119.9 . . . no C(58) C(59) C(60) 118.2(9) . . . yes C(58) C(59) H(57) 120.9 . . . no C(60) C(59) H(57) 120.9 . . . no C(55) C(60) C(59) 122.9(9) . . . yes C(55) C(60) H(58) 118.5 . . . no C(59) C(60) H(58) 118.5 . . . no P(2) C(61) C(62) 119.2(5) . . . yes P(2) C(61) C(66) 122.7(5) . . . yes C(62) C(61) C(66) 118.0(6) . . . yes C(61) C(62) C(63) 121.1(7) . . . yes C(61) C(62) H(59) 119.4 . . . no C(63) C(62) H(59) 119.4 . . . no C(62) C(63) C(64) 120.2(7) . . . yes C(62) C(63) H(60) 119.9 . . . no C(64) C(63) H(60) 119.9 . . . no C(63) C(64) C(65) 119.3(7) . . . yes C(63) C(64) H(61) 120.4 . . . no C(65) C(64) H(61) 120.4 . . . no C(64) C(65) C(66) 121.4(8) . . . yes C(64) C(65) H(62) 119.3 . . . no C(66) C(65) H(62) 119.3 . . . no C(61) C(66) C(65) 120.0(7) . . . yes C(61) C(66) H(63) 120.0 . . . no C(65) C(66) H(63) 120.0 . . . no P(2) C(67) C(68) 120.4(6) . . . yes P(2) C(67) C(72) 120.4(6) . . . yes C(68) C(67) C(72) 118.5(7) . . . yes C(67) C(68) C(69) 119.3(9) . . . yes C(67) C(68) H(64) 120.3 . . . no C(69) C(68) H(64) 120.3 . . . no C(68) C(69) C(70) 119(1) . . . yes C(68) C(69) H(65) 120.1 . . . no C(70) C(69) H(65) 120.1 . . . no C(69) C(70) C(71) 121(1) . . . yes C(69) C(70) H(66) 119.4 . . . no C(71) C(70) H(66) 119.4 . . . no C(70) C(71) C(72) 120(1) . . . yes C(70) C(71) H(67) 119.8 . . . no C(72) C(71) H(67) 119.8 . . . no C(67) C(72) C(71) 120.6(10) . . . yes C(67) C(72) H(68) 119.7 . . . no C(71) C(72) H(68) 119.7 . . . no Cl(1) C(73) Cl(2) 112(1) . . . yes Cl(1) C(73) H(69) 108.8 . . . no Cl(1) C(73) H(70) 108.8 . . . no Cl(2) C(73) H(69) 108.7 . . . no Cl(2) C(73) H(70) 108.8 . . . no H(69) C(73) H(70) 109.5 . . . no #------------------------------------------------------------------------------ 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 Ir(1) S(1) Ir(2) S(2) 13.13(6) . . . . yes Ir(1) S(1) Ir(2) P(2) -23.2(7) . . . . yes Ir(1) S(1) Ir(2) O(2) -76.6(1) . . . . yes Ir(1) S(1) Ir(2) C(16) 99.7(2) . . . . yes Ir(1) S(1) Ir(2) C(28) -170.7(2) . . . . yes Ir(1) S(1) C(1) C(2) -1.6(5) . . . . yes Ir(1) S(1) C(1) C(6) 167.0(5) . . . . yes Ir(1) S(2) Ir(2) S(1) -12.74(5) . . . . yes Ir(1) S(2) Ir(2) P(2) 164.04(6) . . . . yes Ir(1) S(2) Ir(2) O(2) 70.8(1) . . . . yes Ir(1) S(2) Ir(2) C(16) -102.9(2) . . . . yes Ir(1) S(2) Ir(2) C(28) -90(2) . . . . yes Ir(1) S(2) C(10) C(11) 90.0(5) . . . . yes Ir(1) S(2) C(10) C(15) -92.1(6) . . . . yes Ir(1) P(1) C(37) C(38) -102.4(6) . . . . yes Ir(1) P(1) C(37) C(42) 71.2(6) . . . . yes Ir(1) P(1) C(43) C(44) -126.4(6) . . . . yes Ir(1) P(1) C(43) C(48) 58.0(6) . . . . yes Ir(1) P(1) C(49) C(50) -158.4(7) . . . . yes Ir(1) P(1) C(49) C(54) 21.4(7) . . . . yes Ir(1) O(1) P(3) F(1) -157.9(3) . . . . yes Ir(1) O(1) P(3) F(2) 96.8(4) . . . . yes Ir(1) O(1) P(3) O(2) -30.9(5) . . . . yes Ir(1) C(7) C(2) C(1) 30.8(7) . . . . yes Ir(1) C(7) C(2) C(3) -149.7(6) . . . . yes Ir(1) C(19) N(1) C(20) 8(8) . . . . yes Ir(2) S(1) Ir(1) S(2) -12.72(5) . . . . yes Ir(2) S(1) Ir(1) P(1) 162.78(6) . . . . yes Ir(2) S(1) Ir(1) O(1) 71.7(1) . . . . yes Ir(2) S(1) Ir(1) C(7) -106.4(2) . . . . yes Ir(2) S(1) Ir(1) C(19) 0(1) . . . . yes Ir(2) S(1) C(1) C(2) 100.1(5) . . . . yes Ir(2) S(1) C(1) C(6) -91.2(6) . . . . yes Ir(2) S(2) Ir(1) S(1) 13.03(6) . . . . yes Ir(2) S(2) Ir(1) P(1) -49.7(7) . . . . yes Ir(2) S(2) Ir(1) O(1) -77.0(1) . . . . yes Ir(2) S(2) Ir(1) C(7) 97.8(2) . . . . yes Ir(2) S(2) Ir(1) C(19) -165.3(2) . . . . yes Ir(2) S(2) C(10) C(11) -9.9(6) . . . . yes Ir(2) S(2) C(10) C(15) 167.9(6) . . . . yes Ir(2) P(2) C(55) C(56) 131.1(6) . . . . yes Ir(2) P(2) C(55) C(60) -54.6(7) . . . . yes Ir(2) P(2) C(61) C(62) -171.3(5) . . . . yes Ir(2) P(2) C(61) C(66) 12.8(7) . . . . yes Ir(2) P(2) C(67) C(68) 89.6(6) . . . . yes Ir(2) P(2) C(67) C(72) -80.7(7) . . . . yes Ir(2) O(2) P(3) F(1) 144.8(4) . . . . yes Ir(2) O(2) P(3) F(2) -110.3(4) . . . . yes Ir(2) O(2) P(3) O(1) 18.1(6) . . . . yes Ir(2) C(16) C(11) C(10) 6.5(9) . . . . yes Ir(2) C(16) C(11) C(12) -173.3(6) . . . . yes Ir(2) C(28) N(2) C(29) 45(12) . . . . yes S(1) Ir(1) S(2) C(10) -88.5(3) . . . . yes S(1) Ir(1) P(1) C(37) -24.2(3) . . . . yes S(1) Ir(1) P(1) C(43) 100.3(3) . . . . yes S(1) Ir(1) P(1) C(49) -143.0(3) . . . . yes S(1) Ir(1) O(1) P(3) -19.5(4) . . . . yes S(1) Ir(1) C(7) C(2) -23.7(4) . . . . yes S(1) Ir(1) C(19) N(1) 54(5) . . . . yes S(1) Ir(2) S(2) C(10) 100.2(2) . . . . yes S(1) Ir(2) P(2) C(55) 19.1(8) . . . . yes S(1) Ir(2) P(2) C(61) -97.5(7) . . . . yes S(1) Ir(2) P(2) C(67) 143.9(7) . . . . yes S(1) Ir(2) O(2) P(3) 39.1(4) . . . . yes S(1) Ir(2) C(16) C(11) -92.6(5) . . . . yes S(1) Ir(2) C(28) N(2) -159(8) . . . . yes S(1) C(1) C(2) C(3) 162.5(5) . . . . yes S(1) C(1) C(2) C(7) -18.0(8) . . . . yes S(1) C(1) C(6) C(5) -163.2(6) . . . . yes S(1) C(1) C(6) C(9) 13.2(10) . . . . yes S(2) Ir(1) S(1) C(1) 106.9(2) . . . . yes S(2) Ir(1) P(1) C(37) 37.9(8) . . . . yes S(2) Ir(1) P(1) C(43) 162.4(7) . . . . yes S(2) Ir(1) P(1) C(49) -80.9(7) . . . . yes S(2) Ir(1) O(1) P(3) 62.5(4) . . . . yes S(2) Ir(1) C(7) C(2) -105.4(4) . . . . yes S(2) Ir(1) C(19) N(1) 67(4) . . . . yes S(2) Ir(2) S(1) C(1) -89.6(3) . . . . yes S(2) Ir(2) P(2) C(55) -17.0(3) . . . . yes S(2) Ir(2) P(2) C(61) -133.6(2) . . . . yes S(2) Ir(2) P(2) C(67) 107.8(3) . . . . yes S(2) Ir(2) O(2) P(3) -43.6(4) . . . . yes S(2) Ir(2) C(16) C(11) -10.0(5) . . . . yes S(2) Ir(2) C(28) N(2) -81(9) . . . . yes S(2) C(10) C(11) C(12) -176.5(6) . . . . yes S(2) C(10) C(11) C(16) 3.6(9) . . . . yes S(2) C(10) C(15) C(14) 176.8(6) . . . . yes S(2) C(10) C(15) C(18) -4(1) . . . . yes P(1) Ir(1) S(1) C(1) -77.6(2) . . . . yes P(1) Ir(1) S(2) C(10) -151.2(7) . . . . yes P(1) Ir(1) O(1) P(3) -115.2(4) . . . . yes P(1) Ir(1) C(7) C(2) 71.9(4) . . . . yes P(1) Ir(1) C(19) N(1) -108(4) . . . . yes P(1) C(37) C(38) C(39) 175.4(7) . . . . yes P(1) C(37) C(42) C(41) -174.8(6) . . . . yes P(1) C(43) C(44) C(45) -175.0(7) . . . . yes P(1) C(43) C(48) C(47) 174.0(7) . . . . yes P(1) C(49) C(50) C(51) -179.5(9) . . . . yes P(1) C(49) C(54) C(53) -179.2(6) . . . . yes P(2) Ir(2) S(1) C(1) -126.0(7) . . . . yes P(2) Ir(2) S(2) C(10) -83.0(2) . . . . yes P(2) Ir(2) O(2) P(3) -136.5(4) . . . . yes P(2) Ir(2) C(16) C(11) 82.8(5) . . . . yes P(2) Ir(2) C(28) N(2) 23(8) . . . . yes P(2) C(55) C(56) C(57) 175.4(7) . . . . yes P(2) C(55) C(60) C(59) -175.8(7) . . . . yes P(2) C(61) C(62) C(63) -178.3(6) . . . . yes P(2) C(61) C(66) C(65) 177.4(6) . . . . yes P(2) C(67) C(68) C(69) -171.9(7) . . . . yes P(2) C(67) C(72) C(71) 173.4(8) . . . . yes P(3) O(1) Ir(1) C(7) 0(2) . . . . yes P(3) O(1) Ir(1) C(19) 153.6(4) . . . . yes P(3) O(2) Ir(2) C(16) 10(2) . . . . yes P(3) O(2) Ir(2) C(28) 135.1(4) . . . . yes O(1) Ir(1) S(1) C(1) -168.7(2) . . . . yes O(1) Ir(1) S(2) C(10) -178.5(3) . . . . yes O(1) Ir(1) P(1) C(37) 65.1(3) . . . . yes O(1) Ir(1) P(1) C(43) -170.4(3) . . . . yes O(1) Ir(1) P(1) C(49) -53.7(3) . . . . yes O(1) Ir(1) C(7) C(2) -42(2) . . . . yes O(1) Ir(1) C(19) N(1) -17(4) . . . . yes O(2) Ir(2) S(1) C(1) -179.4(3) . . . . yes O(2) Ir(2) S(2) C(10) -176.3(3) . . . . yes O(2) Ir(2) P(2) C(55) 72.2(3) . . . . yes O(2) Ir(2) P(2) C(61) -44.5(3) . . . . yes O(2) Ir(2) P(2) C(67) -163.0(3) . . . . yes O(2) Ir(2) C(16) C(11) -64(1) . . . . yes O(2) Ir(2) C(28) N(2) 116(8) . . . . yes N(1) C(19) Ir(1) C(7) 160(4) . . . . yes N(1) C(20) C(21) C(22) -178.8(9) . . . . yes N(1) C(20) C(21) C(26) 0(1) . . . . yes N(1) C(20) C(25) C(24) 179.6(8) . . . . yes N(1) C(20) C(25) C(27) 0(1) . . . . yes N(2) C(28) Ir(2) C(16) -69(8) . . . . yes N(2) C(29) C(30) C(31) -179.8(8) . . . . yes N(2) C(29) C(30) C(35) 0(1) . . . . yes N(2) C(29) C(34) C(33) -178.2(8) . . . . yes N(2) C(29) C(34) C(36) 1(1) . . . . yes C(1) S(1) Ir(1) C(7) 13.2(3) . . . . yes C(1) S(1) Ir(1) C(19) 119(1) . . . . yes C(1) S(1) Ir(2) C(16) -3.0(3) . . . . yes C(1) S(1) Ir(2) C(28) 86.5(3) . . . . yes C(1) C(2) C(3) C(4) 2(1) . . . . yes C(1) C(6) C(5) C(4) 0(1) . . . . yes C(2) C(1) C(6) C(5) 5(1) . . . . yes C(2) C(1) C(6) C(9) -178.6(7) . . . . yes C(2) C(3) C(4) C(5) 2(1) . . . . yes C(2) C(3) C(4) C(8) -175.4(8) . . . . yes C(2) C(7) Ir(1) C(19) 163.4(5) . . . . yes C(3) C(2) C(1) C(6) -6.1(10) . . . . yes C(3) C(4) C(5) C(6) -3(1) . . . . yes C(4) C(3) C(2) C(7) -177.1(7) . . . . yes C(4) C(5) C(6) C(9) -176.5(8) . . . . yes C(6) C(1) C(2) C(7) 173.3(6) . . . . yes C(6) C(5) C(4) C(8) 174.2(8) . . . . yes C(7) Ir(1) S(2) C(10) -3.7(3) . . . . yes C(7) Ir(1) P(1) C(37) -109.6(3) . . . . yes C(7) Ir(1) P(1) C(43) 14.9(3) . . . . yes C(7) Ir(1) P(1) C(49) 131.6(3) . . . . yes C(10) S(2) Ir(1) C(19) 93.1(3) . . . . yes C(10) S(2) Ir(2) C(16) 10.0(3) . . . . yes C(10) S(2) Ir(2) C(28) 22(2) . . . . yes C(10) C(11) C(12) C(13) -2(1) . . . . yes C(10) C(15) C(14) C(13) 2(1) . . . . yes C(11) C(10) C(15) C(14) -5(1) . . . . yes C(11) C(10) C(15) C(18) 173.6(7) . . . . yes C(11) C(12) C(13) C(14) 0(1) . . . . yes C(11) C(12) C(13) C(17) -179.3(9) . . . . yes C(11) C(16) Ir(2) C(28) 170.8(5) . . . . yes C(12) C(11) C(10) C(15) 5(1) . . . . yes C(12) C(13) C(14) C(15) 0(1) . . . . yes C(13) C(12) C(11) C(16) 177.5(8) . . . . yes C(13) C(14) C(15) C(18) -176.9(9) . . . . yes C(15) C(10) C(11) C(16) -174.2(7) . . . . yes C(15) C(14) C(13) C(17) 179.4(10) . . . . yes C(16) Ir(2) P(2) C(55) -103.7(3) . . . . yes C(16) Ir(2) P(2) C(61) 139.7(3) . . . . yes C(16) Ir(2) P(2) C(67) 21.1(4) . . . . yes C(19) Ir(1) P(1) C(37) 153.6(3) . . . . yes C(19) Ir(1) P(1) C(43) -81.9(3) . . . . yes C(19) Ir(1) P(1) C(49) 34.8(3) . . . . yes C(19) N(1) C(20) C(21) 133(3) . . . . yes C(19) N(1) C(20) C(25) -44(4) . . . . yes C(20) C(21) C(22) C(23) 0(1) . . . . yes C(20) C(25) C(24) C(23) -2(1) . . . . yes C(21) C(20) C(25) C(24) 2(1) . . . . yes C(21) C(20) C(25) C(27) -176.8(9) . . . . yes C(21) C(22) C(23) C(24) -1(2) . . . . yes C(22) C(21) C(20) C(25) -1(1) . . . . yes C(22) C(23) C(24) C(25) 2(2) . . . . yes C(23) C(22) C(21) C(26) -178(1) . . . . yes C(23) C(24) C(25) C(27) 176(1) . . . . yes C(25) C(20) C(21) C(26) 177.6(10) . . . . yes C(28) Ir(2) P(2) C(55) 166.9(3) . . . . yes C(28) Ir(2) P(2) C(61) 50.2(3) . . . . yes C(28) Ir(2) P(2) C(67) -68.3(4) . . . . yes C(28) N(2) C(29) C(30) -154(5) . . . . yes C(28) N(2) C(29) C(34) 24(6) . . . . yes C(29) C(30) C(31) C(32) -2(1) . . . . yes C(29) C(34) C(33) C(32) -1(1) . . . . yes C(30) C(29) C(34) C(33) 0(1) . . . . yes C(30) C(29) C(34) C(36) 179.7(8) . . . . yes C(30) C(31) C(32) C(33) 1(2) . . . . yes C(31) C(30) C(29) C(34) 1(1) . . . . yes C(31) C(32) C(33) C(34) 0(2) . . . . yes C(32) C(31) C(30) C(35) 178(1) . . . . yes C(32) C(33) C(34) C(36) 179(1) . . . . yes C(34) C(29) C(30) C(35) -179.6(8) . . . . yes C(37) P(1) C(43) C(44) 0.8(7) . . . . yes C(37) P(1) C(43) C(48) -174.8(6) . . . . yes C(37) P(1) C(49) C(50) 77.9(8) . . . . yes C(37) P(1) C(49) C(54) -102.3(7) . . . . yes C(37) C(38) C(39) C(40) -2(1) . . . . yes C(37) C(42) C(41) C(40) 2(1) . . . . yes C(38) C(37) P(1) C(43) 128.3(6) . . . . yes C(38) C(37) P(1) C(49) 22.9(7) . . . . yes C(38) C(37) C(42) C(41) -1(1) . . . . yes C(38) C(39) C(40) C(41) 3(1) . . . . yes C(39) C(38) C(37) C(42) 1(1) . . . . yes C(39) C(40) C(41) C(42) -3(1) . . . . yes C(42) C(37) P(1) C(43) -58.1(7) . . . . yes C(42) C(37) P(1) C(49) -163.5(6) . . . . yes C(43) P(1) C(49) C(50) -32.9(8) . . . . yes C(43) P(1) C(49) C(54) 146.9(7) . . . . yes C(43) C(44) C(45) C(46) 0(1) . . . . yes C(43) C(48) C(47) C(46) 2(1) . . . . yes C(44) C(43) P(1) C(49) 108.8(7) . . . . yes C(44) C(43) C(48) C(47) -1(1) . . . . yes C(44) C(45) C(46) C(47) 1(1) . . . . yes C(45) C(44) C(43) C(48) 0(1) . . . . yes C(45) C(46) C(47) C(48) -2(1) . . . . yes C(48) C(43) P(1) C(49) -66.8(6) . . . . yes C(49) C(50) C(51) C(52) 0(1) . . . . yes C(49) C(54) C(53) C(52) -1(1) . . . . yes C(50) C(49) C(54) C(53) 0(1) . . . . yes C(50) C(51) C(52) C(53) 0(1) . . . . yes C(51) C(50) C(49) C(54) 0(1) . . . . yes C(51) C(52) C(53) C(54) 1(1) . . . . yes C(55) P(2) C(61) C(62) 63.5(6) . . . . yes C(55) P(2) C(61) C(66) -112.5(6) . . . . yes C(55) P(2) C(67) C(68) -141.5(6) . . . . yes C(55) P(2) C(67) C(72) 48.1(7) . . . . yes C(55) C(56) C(57) C(58) -1(1) . . . . yes C(55) C(60) C(59) C(58) 0(1) . . . . yes C(56) C(55) P(2) C(61) -103.8(7) . . . . yes C(56) C(55) P(2) C(67) 4.9(8) . . . . yes C(56) C(55) C(60) C(59) -1(1) . . . . yes C(56) C(57) C(58) C(59) 1(1) . . . . yes C(57) C(56) C(55) C(60) 1(1) . . . . yes C(57) C(58) C(59) C(60) 0(1) . . . . yes C(60) C(55) P(2) C(61) 70.6(6) . . . . yes C(60) C(55) P(2) C(67) 179.2(6) . . . . yes C(61) P(2) C(67) C(68) -35.7(7) . . . . yes C(61) P(2) C(67) C(72) 153.9(7) . . . . yes C(61) C(62) C(63) C(64) 2(1) . . . . yes C(61) C(66) C(65) C(64) 0(1) . . . . yes C(62) C(61) P(2) C(67) -48.8(6) . . . . yes C(62) C(61) C(66) C(65) 1(1) . . . . yes C(62) C(63) C(64) C(65) -1(1) . . . . yes C(63) C(62) C(61) C(66) -2(1) . . . . yes C(63) C(64) C(65) C(66) 1(1) . . . . yes C(66) C(61) P(2) C(67) 135.3(6) . . . . yes C(67) C(68) C(69) C(70) -1(1) . . . . yes C(67) C(72) C(71) C(70) -1(1) . . . . yes C(68) C(67) C(72) C(71) 2(1) . . . . yes C(68) C(69) C(70) C(71) 3(1) . . . . yes C(69) C(68) C(67) C(72) -1(1) . . . . yes C(69) C(70) C(71) C(72) -1(2) . . . . yes C(69) C(70) C(71) C(72) -1(2) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(14) 3.55(1) . 4_555 ? Cl(2) F(6) 3.26(1) . 4_454 ? Cl(2) C(71) 3.47(1) . 4_555 ? F(1) C(53) 3.294(9) . 3_556 ? F(1) C(54) 3.446(9) . 3_556 ? F(1) C(27) 3.51(1) . 3_556 ? F(2) C(27) 3.55(1) . 3_556 ? F(2) C(24) 3.58(1) . 3_556 ? F(3) C(36) 3.57(1) . 1_556 ? F(4) C(33) 3.55(2) . 1_556 ? F(4) C(57) 3.57(1) . 1_656 ? F(5) C(71) 3.44(2) . 4_556 ? F(5) C(73) 3.53(3) . 4_556 ? F(6) C(22) 3.41(2) . 1_655 ? F(6) C(73) 3.49(2) . 4_556 ? F(7) C(45) 3.37(2) . . ? F(7) C(47) 3.53(1) . 4_555 ? C(9) C(39) 3.55(1) . 3_656 ? C(35) C(40) 3.58(1) . 3_656 ? #------------------------------------------------------------------------------ #===END