Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Yasuhiro Yamamoto' 'Masanori Fujita' 'Tomoyuki Mochida' 'Yuka Ohki' 'Shinobu Sakamoto' 'Akihiro Usuzawa' _publ_contact_author_name 'Dr Yasuhiro Yamamoto' _publ_contact_author_address ; Department of Chemistry, Faculty of Science Toho University MIyama 2-2-1, Funabashi Chiba 274-8510 JAPAN ; _publ_contact_author_email YAMAMO24@SANKEN.OSAKA-U.AC.JP _publ_section_title ; Preparation and characterization of rhodium(III), iridium(III) and ruthenium(II) bearing 1,3- or 1,4-dithianes ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_compound_9 _database_code_CSD 211813 _audit_creation_date 'Thu Nov 8 16:22:42 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C26 H42 Cl8 S2 Rh2 ' _chemical_formula_moiety ? _chemical_formula_weight 908.17 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 14.068(3) _cell_length_b 9.243(2) _cell_length_c 15.487(2) _cell_angle_alpha 90 _cell_angle_beta 115.25(1) _cell_angle_gamma 90 _cell_volume 1821.4(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.2 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 301.2 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour brown _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.656 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.622 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.835 _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 AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 3567 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 24.99 _diffrn_measured_fraction_theta_max 0.9991 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 4.82 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3419 _reflns_number_gt 2973 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.1112 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3416 _refine_ls_number_parameters 314 _refine_ls_goodness_of_fit_ref 1.430 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.1008 _refine_diff_density_max 0.93 _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 0.17(6) 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) ; 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) ; Rh Rh -1.118 0.919 ;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 Rh(1) Rh -0.15355(3) 0.50675(10) 0.18394(3) 0.0375(1) Uani 1.00 d . . . Rh(2) Rh 0.27172(3) 0.07636(10) 0.34655(3) 0.0366(1) Uani 1.00 d . . . Cl(1) Cl -0.2570(1) 0.5350(2) 0.2732(1) 0.0557(5) Uani 1.00 d . . . Cl(2) Cl -0.0179(1) 0.6559(3) 0.2963(1) 0.0636(5) Uani 1.00 d . . . Cl(3) Cl 0.1826(1) 0.1134(3) 0.1753(1) 0.0601(5) Uani 1.00 d . . . Cl(4) Cl 0.3096(1) 0.3305(2) 0.3798(1) 0.0562(5) Uani 1.00 d . . . Cl(5) Cl 0.6750(3) 0.0205(5) 0.1809(3) 0.145(1) Uiso 1.00 d . . . Cl(6) Cl 0.7617(3) -0.0114(5) 0.3820(3) 0.130(1) Uiso 1.00 d . . . Cl(7) Cl 0.3631(3) 0.5210(6) 0.1302(3) 0.169(2) Uiso 1.00 d . . . Cl(8) Cl 0.5077(2) 0.2929(4) 0.2145(2) 0.1059(9) Uiso 1.00 d . . . S(1) S -0.0819(1) 0.2977(2) 0.2790(1) 0.0456(4) Uani 1.00 d . . . S(2) S 0.1053(1) 0.1097(2) 0.3486(1) 0.0456(4) Uani 1.00 d . . . C(1) C -0.2730(5) 0.5987(10) 0.0536(4) 0.057(1) Uani 1.00 d . . . C(2) C -0.2761(5) 0.4432(10) 0.0485(4) 0.053(1) Uani 1.00 d . . . C(3) C -0.1749(5) 0.400(1) 0.0532(4) 0.054(2) Uani 1.00 d . . . C(4) C -0.1109(5) 0.523(1) 0.0665(4) 0.055(1) Uani 1.00 d . . . C(5) C -0.1749(6) 0.6451(9) 0.0642(4) 0.054(2) Uani 1.00 d . . . C(6) C -0.3673(7) 0.686(1) 0.0451(6) 0.076(3) Uani 1.00 d . . . C(7) C -0.3660(6) 0.347(1) 0.0287(6) 0.069(2) Uani 1.00 d . . . C(8) C -0.1487(7) 0.246(1) 0.0390(6) 0.079(2) Uani 1.00 d . . . C(9) C -0.0021(5) 0.522(1) 0.0740(5) 0.084(3) Uani 1.00 d . . . C(10) C -0.1392(8) 0.798(1) 0.0712(6) 0.080(3) Uani 1.00 d . . . C(11) C 0.3004(5) -0.1505(8) 0.3450(5) 0.046(1) Uani 1.00 d . . . C(12) C 0.3852(5) -0.0747(8) 0.3347(5) 0.045(1) Uani 1.00 d . . . C(13) C 0.4370(4) 0.0131(9) 0.4179(4) 0.044(1) Uani 1.00 d . . . C(14) C 0.3832(4) -0.0071(9) 0.4799(4) 0.046(1) Uani 1.00 d . . . C(15) C 0.3026(5) -0.1144(8) 0.4354(5) 0.047(1) Uani 1.00 d . . . C(16) C 0.2322(6) -0.2637(9) 0.2787(6) 0.067(2) Uani 1.00 d . . . C(17) C 0.4141(6) -0.091(1) 0.2558(5) 0.064(2) Uani 1.00 d . . . C(18) C 0.5285(5) 0.1086(9) 0.4404(5) 0.057(2) Uani 1.00 d . . . C(19) C 0.4174(6) 0.061(1) 0.5760(5) 0.070(2) Uani 1.00 d . . . C(20) C 0.2374(5) -0.1803(9) 0.4796(5) 0.060(2) Uani 1.00 d . . . C(21) C 0.0464(5) 0.2695(8) 0.2810(4) 0.044(1) Uani 1.00 d . . . C(22) C -0.0377(6) 0.337(1) 0.4039(4) 0.065(2) Uani 1.00 d . . . C(23) C 0.0226(5) 0.219(1) 0.4688(5) 0.068(2) Uani 1.00 d . . . C(24) C 0.1264(5) 0.1799(10) 0.4641(5) 0.055(2) Uani 1.00 d . . . C(25) C 0.7655(8) -0.064(1) 0.2776(8) 0.099(3) Uiso 1.00 d . . . C(26) C 0.3807(7) 0.354(1) 0.1861(6) 0.078(3) Uiso 1.00 d . . . H(1) H -0.3515 0.7841 0.0503 0.0880 Uiso 1.00 calc . . . H(2) H -0.4260 0.6656 -0.0145 0.0880 Uiso 1.00 calc . . . H(3) H -0.3874 0.6578 0.0954 0.0880 Uiso 1.00 calc . . . H(4) H -0.4232 0.4015 0.0305 0.0851 Uiso 1.00 calc . . . H(5) H -0.3874 0.3033 -0.0314 0.0851 Uiso 1.00 calc . . . H(6) H -0.3471 0.2735 0.0771 0.0851 Uiso 1.00 calc . . . H(7) H -0.1548 0.1836 0.0856 0.0921 Uiso 1.00 calc . . . H(8) H -0.1965 0.2121 -0.0231 0.0921 Uiso 1.00 calc . . . H(9) H -0.0794 0.2415 0.0440 0.0921 Uiso 1.00 calc . . . H(10) H 0.0431 0.4630 0.1263 0.1013 Uiso 1.00 calc . . . H(11) H -0.0014 0.4812 0.0164 0.1013 Uiso 1.00 calc . . . H(12) H 0.0260 0.6166 0.0818 0.1013 Uiso 1.00 calc . . . H(13) H -0.0796 0.8146 0.1307 0.0973 Uiso 1.00 calc . . . H(14) H -0.1216 0.8219 0.0205 0.0973 Uiso 1.00 calc . . . H(15) H -0.1947 0.8617 0.0688 0.0973 Uiso 1.00 calc . . . H(16) H 0.1809 -0.2981 0.2989 0.0791 Uiso 1.00 calc . . . H(17) H 0.1948 -0.2249 0.2149 0.0791 Uiso 1.00 calc . . . H(18) H 0.2730 -0.3438 0.2749 0.0791 Uiso 1.00 calc . . . H(19) H 0.4327 -0.1870 0.2496 0.0766 Uiso 1.00 calc . . . H(20) H 0.3554 -0.0635 0.1959 0.0766 Uiso 1.00 calc . . . H(21) H 0.4713 -0.0277 0.2636 0.0766 Uiso 1.00 calc . . . H(22) H 0.5864 0.0785 0.4988 0.0709 Uiso 1.00 calc . . . H(23) H 0.5512 0.1068 0.3907 0.0709 Uiso 1.00 calc . . . H(24) H 0.5115 0.2064 0.4491 0.0709 Uiso 1.00 calc . . . H(25) H 0.4872 0.0339 0.6162 0.0845 Uiso 1.00 calc . . . H(26) H 0.4135 0.1635 0.5681 0.0845 Uiso 1.00 calc . . . H(27) H 0.3717 0.0320 0.6038 0.0845 Uiso 1.00 calc . . . H(28) H 0.1969 -0.1067 0.4938 0.0750 Uiso 1.00 calc . . . H(29) H 0.1880 -0.2477 0.4365 0.0750 Uiso 1.00 calc . . . H(30) H 0.2788 -0.2293 0.5377 0.0750 Uiso 1.00 calc . . . H(31) H 0.0421 0.2623 0.2184 0.0553 Uiso 1.00 calc . . . H(32) H 0.0917 0.3527 0.3115 0.0553 Uiso 1.00 calc . . . H(33) H 0.0080 0.4208 0.4194 0.0792 Uiso 1.00 calc . . . H(34) H -0.0972 0.3629 0.4156 0.0792 Uiso 1.00 calc . . . H(35) H 0.0325 0.2399 0.5314 0.0842 Uiso 1.00 calc . . . H(36) H -0.0238 0.1327 0.4480 0.0842 Uiso 1.00 calc . . . H(37) H 0.1655 0.1089 0.5126 0.0674 Uiso 1.00 calc . . . H(38) H 0.1707 0.2648 0.4778 0.0674 Uiso 1.00 calc . . . H(39) H 0.7624 -0.1662 0.2720 0.1200 Uiso 1.00 calc . . . H(40) H 0.8385 -0.0387 0.2833 0.1200 Uiso 1.00 calc . . . H(41) H 0.3664 0.3569 0.2420 0.0931 Uiso 1.00 calc . . . H(42) H 0.3283 0.2832 0.1429 0.0931 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 Rh(1) 0.0363(2) 0.0456(3) 0.0332(2) 0.0019(2) 0.0175(1) 0.0018(2) Rh(2) 0.0359(2) 0.0394(2) 0.0340(2) 0.0012(2) 0.0142(1) 0.0028(2) Cl(1) 0.0536(7) 0.073(1) 0.0548(7) 0.0132(8) 0.0364(5) 0.0079(8) Cl(2) 0.0633(9) 0.078(1) 0.0470(8) -0.0302(9) 0.0215(7) -0.0129(9) Cl(3) 0.0627(9) 0.080(1) 0.0322(6) 0.0118(10) 0.0149(6) 0.0016(8) Cl(4) 0.0632(9) 0.0424(9) 0.0640(9) -0.0027(8) 0.0283(7) -0.0023(8) S(1) 0.0415(7) 0.0534(10) 0.0433(7) 0.0080(8) 0.0195(6) 0.0102(7) S(2) 0.0423(7) 0.049(1) 0.0467(7) 0.0094(7) 0.0205(5) 0.0099(7) C(1) 0.058(3) 0.073(4) 0.037(3) 0.016(3) 0.016(2) 0.025(3) C(2) 0.045(3) 0.074(4) 0.030(2) 0.004(3) 0.009(2) 0.003(3) C(3) 0.051(3) 0.082(4) 0.030(2) 0.004(3) 0.020(2) -0.007(3) C(4) 0.055(3) 0.085(4) 0.029(2) -0.001(3) 0.023(2) -0.002(3) C(5) 0.065(3) 0.063(3) 0.029(3) -0.010(3) 0.013(3) 0.010(2) C(6) 0.071(4) 0.079(6) 0.076(5) 0.035(4) 0.029(4) 0.011(5) C(7) 0.065(4) 0.082(6) 0.065(4) -0.025(4) 0.034(3) -0.009(4) C(8) 0.098(6) 0.088(5) 0.049(4) 0.031(5) 0.028(4) -0.012(4) C(9) 0.059(3) 0.142(10) 0.069(4) 0.003(5) 0.045(2) 0.012(6) C(10) 0.116(6) 0.062(4) 0.060(4) -0.024(5) 0.036(4) 0.015(4) C(11) 0.049(3) 0.037(2) 0.060(3) -0.009(2) 0.030(2) -0.001(3) C(12) 0.033(3) 0.035(3) 0.059(3) 0.006(2) 0.012(2) 0.007(3) C(13) 0.034(2) 0.045(3) 0.051(3) 0.003(2) 0.018(2) 0.009(3) C(14) 0.031(3) 0.058(4) 0.043(2) 0.003(3) 0.009(2) 0.019(2) C(15) 0.044(3) 0.038(3) 0.051(3) 0.009(2) 0.012(2) 0.014(2) C(16) 0.062(4) 0.047(4) 0.090(5) -0.022(3) 0.032(3) -0.028(4) C(17) 0.072(4) 0.069(5) 0.075(3) -0.004(4) 0.055(2) -0.012(4) C(18) 0.032(3) 0.059(5) 0.070(4) -0.008(3) 0.011(3) 0.008(4) C(19) 0.060(4) 0.098(7) 0.043(3) -0.001(5) 0.014(3) 0.006(4) C(20) 0.045(3) 0.061(5) 0.086(4) 0.004(3) 0.038(3) 0.024(4) C(21) 0.044(2) 0.050(3) 0.042(3) 0.010(3) 0.022(2) 0.007(2) C(22) 0.075(4) 0.091(6) 0.044(2) 0.032(4) 0.041(2) 0.020(3) C(23) 0.060(3) 0.102(6) 0.051(3) 0.034(4) 0.032(3) 0.031(4) C(24) 0.053(3) 0.068(5) 0.040(2) 0.012(4) 0.017(3) 0.015(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 Rh(1) Cl(1) 2.411(2) . . yes Rh(1) Cl(2) 2.395(2) . . yes Rh(1) S(1) 2.377(2) . . yes Rh(1) C(1) 2.174(8) . . yes Rh(1) C(2) 2.152(7) . . yes Rh(1) C(3) 2.157(8) . . yes Rh(1) C(4) 2.149(7) . . yes Rh(1) C(5) 2.165(8) . . yes Rh(2) Cl(3) 2.426(2) . . yes Rh(2) Cl(4) 2.415(3) . . yes Rh(2) S(2) 2.374(2) . . yes Rh(2) C(11) 2.138(9) . . yes Rh(2) C(12) 2.187(8) . . yes Rh(2) C(13) 2.186(7) . . yes Rh(2) C(14) 2.135(7) . . yes Rh(2) C(15) 2.164(8) . . yes Cl(5) C(25) 1.69(1) . . yes Cl(6) C(25) 1.71(1) . . yes Cl(7) C(26) 1.74(1) . . yes Cl(8) C(26) 1.74(1) . . yes S(1) C(21) 1.809(8) . . yes S(1) C(22) 1.799(8) . . yes S(2) C(21) 1.796(8) . . yes S(2) C(24) 1.804(9) . . yes C(1) C(2) 1.44(2) . . yes C(1) C(5) 1.39(1) . . yes C(1) C(6) 1.51(1) . . yes C(2) C(3) 1.45(1) . . yes C(2) C(7) 1.47(1) . . yes C(3) C(4) 1.41(1) . . yes C(3) C(8) 1.51(2) . . yes C(4) C(5) 1.44(1) . . yes C(4) C(9) 1.48(1) . . yes C(5) C(10) 1.49(1) . . yes C(11) C(12) 1.45(1) . . yes C(11) C(15) 1.43(1) . . yes C(11) C(16) 1.49(1) . . yes C(12) C(13) 1.43(1) . . yes C(12) C(17) 1.45(1) . . yes C(13) C(14) 1.47(1) . . yes C(13) C(18) 1.48(1) . . yes C(14) C(15) 1.44(1) . . yes C(14) C(19) 1.49(1) . . yes C(15) C(20) 1.49(1) . . yes C(22) C(23) 1.48(1) . . yes C(23) C(24) 1.54(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) Rh(1) Cl(2) 90.57(8) . . 0_555 yes Cl(1) Rh(1) S(1) 86.18(8) . . 0_555 yes Cl(1) Rh(1) C(1) 94.2(2) . . 0_555 yes Cl(1) Rh(1) C(2) 99.2(2) . . 0_555 yes Cl(1) Rh(1) C(3) 135.3(2) . . 0_555 yes Cl(1) Rh(1) C(4) 158.8(2) . . 0_555 yes Cl(1) Rh(1) C(5) 122.0(3) . . 0_555 yes Cl(2) Rh(1) S(1) 91.26(8) . . 0_555 yes Cl(2) Rh(1) C(1) 120.7(3) . . 0_555 yes Cl(2) Rh(1) C(2) 157.5(3) . . 0_555 yes Cl(2) Rh(1) C(3) 134.0(2) . . 0_555 yes Cl(2) Rh(1) C(4) 98.7(2) . . 0_555 yes Cl(2) Rh(1) C(5) 93.4(2) . . 0_555 yes S(1) Rh(1) C(1) 148.0(3) . . 0_555 yes S(1) Rh(1) C(2) 109.5(3) . . 0_555 yes S(1) Rh(1) C(3) 93.5(3) . . 0_555 yes S(1) Rh(1) C(4) 112.4(3) . . 0_555 yes S(1) Rh(1) C(5) 151.3(3) . . 0_555 yes C(1) Rh(1) C(2) 38.9(4) . . 0_555 yes C(1) Rh(1) C(3) 64.2(4) . . 0_555 yes C(1) Rh(1) C(4) 64.7(3) . . 0_555 yes C(1) Rh(1) C(5) 37.3(3) . . 0_555 yes C(2) Rh(1) C(3) 39.3(3) . . 0_555 yes C(2) Rh(1) C(4) 65.8(3) . . 0_555 yes C(2) Rh(1) C(5) 64.3(4) . . 0_555 yes C(3) Rh(1) C(4) 38.2(4) . . 0_555 yes C(3) Rh(1) C(5) 63.5(4) . . 0_555 yes C(4) Rh(1) C(5) 38.9(4) . . 0_555 yes Cl(3) Rh(2) Cl(4) 93.45(9) . . 0_555 yes Cl(3) Rh(2) S(2) 86.78(7) . . 0_555 yes Cl(3) Rh(2) C(11) 97.9(2) . . 0_555 yes Cl(3) Rh(2) C(12) 93.0(2) . . 0_555 yes Cl(3) Rh(2) C(13) 122.2(2) . . 0_555 yes Cl(3) Rh(2) C(14) 158.8(2) . . 0_555 yes Cl(3) Rh(2) C(15) 132.9(2) . . 0_555 yes Cl(4) Rh(2) S(2) 89.99(8) . . 0_555 yes Cl(4) Rh(2) C(11) 158.6(2) . . 0_555 yes Cl(4) Rh(2) C(12) 122.4(2) . . 0_555 yes Cl(4) Rh(2) C(13) 93.6(3) . . 0_555 yes Cl(4) Rh(2) C(14) 98.1(3) . . 0_555 yes Cl(4) Rh(2) C(15) 133.7(2) . . 0_555 yes S(2) Rh(2) C(11) 108.6(2) . . 0_555 yes S(2) Rh(2) C(12) 147.5(2) . . 0_555 yes S(2) Rh(2) C(13) 150.5(2) . . 0_555 yes S(2) Rh(2) C(14) 110.8(2) . . 0_555 yes S(2) Rh(2) C(15) 91.7(2) . . 0_555 yes C(11) Rh(2) C(12) 39.2(3) . . 0_555 yes C(11) Rh(2) C(13) 65.0(3) . . 0_555 yes C(11) Rh(2) C(14) 65.9(3) . . 0_555 yes C(11) Rh(2) C(15) 38.7(3) . . 0_555 yes C(12) Rh(2) C(13) 38.2(3) . . 0_555 yes C(12) Rh(2) C(14) 65.8(3) . . 0_555 yes C(12) Rh(2) C(15) 65.0(3) . . 0_555 yes C(13) Rh(2) C(14) 39.7(3) . . 0_555 yes C(13) Rh(2) C(15) 65.1(3) . . 0_555 yes C(14) Rh(2) C(15) 39.2(3) . . 0_555 yes Rh(1) S(1) C(21) 106.5(3) . . 0_555 yes Rh(1) S(1) C(22) 111.2(4) . . 0_555 yes C(21) S(1) C(22) 97.2(4) . . 0_555 yes Rh(2) S(2) C(21) 108.2(3) . . 0_555 yes Rh(2) S(2) C(24) 108.3(3) . . 0_555 yes C(21) S(2) C(24) 97.0(4) . . 0_555 yes Rh(1) C(1) C(2) 69.8(5) . . 0_555 yes Rh(1) C(1) C(5) 71.0(4) . . 0_555 yes Rh(1) C(1) C(6) 126.3(6) . . 0_555 yes C(2) C(1) C(5) 108.7(9) . . 0_555 yes C(2) C(1) C(6) 121.5(9) . . 0_555 yes C(5) C(1) C(6) 129(1) . . 0_555 yes Rh(1) C(2) C(1) 71.4(5) . . 0_555 yes Rh(1) C(2) C(3) 70.5(4) . . 0_555 yes Rh(1) C(2) C(7) 129.0(6) . . 0_555 yes C(1) C(2) C(3) 105.6(9) . . 0_555 yes C(1) C(2) C(7) 128.2(9) . . 0_555 yes C(3) C(2) C(7) 125.7(10) . . 0_555 yes Rh(1) C(3) C(2) 70.1(5) . . 0_555 yes Rh(1) C(3) C(4) 70.6(5) . . 0_555 yes Rh(1) C(3) C(8) 128.7(6) . . 0_555 yes C(2) C(3) C(4) 109.6(9) . . 0_555 yes C(2) C(3) C(8) 123.4(9) . . 0_555 yes C(4) C(3) C(8) 126.9(8) . . 0_555 yes Rh(1) C(4) C(3) 71.2(5) . . 0_555 yes Rh(1) C(4) C(5) 71.1(5) . . 0_555 yes Rh(1) C(4) C(9) 125.7(5) . . 0_555 yes C(3) C(4) C(5) 106.1(7) . . 0_555 yes C(3) C(4) C(9) 125(1) . . 0_555 yes C(5) C(4) C(9) 128(1) . . 0_555 yes Rh(1) C(5) C(1) 71.7(5) . . 0_555 yes Rh(1) C(5) C(4) 70.0(5) . . 0_555 yes Rh(1) C(5) C(10) 125.4(6) . . 0_555 yes C(1) C(5) C(4) 109.9(9) . . 0_555 yes C(1) C(5) C(10) 126(1) . . 0_555 yes C(4) C(5) C(10) 123.9(9) . . 0_555 yes Rh(2) C(11) C(12) 72.2(5) . . 0_555 yes Rh(2) C(11) C(15) 71.6(5) . . 0_555 yes Rh(2) C(11) C(16) 128.8(6) . . 0_555 yes C(12) C(11) C(15) 108.7(7) . . 0_555 yes C(12) C(11) C(16) 125.4(8) . . 0_555 yes C(15) C(11) C(16) 125.4(8) . . 0_555 yes Rh(2) C(12) C(11) 68.6(5) . . 0_555 yes Rh(2) C(12) C(13) 70.9(5) . . 0_555 yes Rh(2) C(12) C(17) 127.8(6) . . 0_555 yes C(11) C(12) C(13) 107.5(7) . . 0_555 yes C(11) C(12) C(17) 125.7(8) . . 0_555 yes C(13) C(12) C(17) 126.7(7) . . 0_555 yes Rh(2) C(13) C(12) 70.9(4) . . 0_555 yes Rh(2) C(13) C(14) 68.3(4) . . 0_555 yes Rh(2) C(13) C(18) 126.3(6) . . 0_555 yes C(12) C(13) C(14) 108.1(7) . . 0_555 yes C(12) C(13) C(18) 127.6(7) . . 0_555 yes C(14) C(13) C(18) 124.3(7) . . 0_555 yes Rh(2) C(14) C(13) 72.0(4) . . 0_555 yes Rh(2) C(14) C(15) 71.5(4) . . 0_555 yes Rh(2) C(14) C(19) 127.0(7) . . 0_555 yes C(13) C(14) C(15) 107.1(7) . . 0_555 yes C(13) C(14) C(19) 124.1(7) . . 0_555 yes C(15) C(14) C(19) 128.4(8) . . 0_555 yes Rh(2) C(15) C(11) 69.7(5) . . 0_555 yes Rh(2) C(15) C(14) 69.4(4) . . 0_555 yes Rh(2) C(15) C(20) 129.0(6) . . 0_555 yes C(11) C(15) C(14) 108.3(7) . . 0_555 yes C(11) C(15) C(20) 126.5(8) . . 0_555 yes C(14) C(15) C(20) 125.1(8) . . 0_555 yes S(1) C(21) S(2) 109.7(4) . . 0_555 yes S(1) C(22) C(23) 114.7(8) . . 0_555 yes C(22) C(23) C(24) 115.0(8) . . 0_555 yes S(2) C(24) C(23) 112.0(6) . . 0_555 yes Cl(5) C(25) Cl(6) 113.1(9) . . 0_555 yes Cl(7) C(26) Cl(8) 109.1(7) . . 0_555 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 Rh(1) S(1) C(21) S(2) -178.3(3) 0_555 9_1 5_555 55_5 yes Rh(1) S(1) C(22) C(23) -171.1(6) 0_555 9_1 5_555 55_5 yes Rh(1) C(1) C(2) C(3) -62.7(5) 0_555 9_1 5_555 55_5 yes Rh(1) C(1) C(2) C(7) 125.4(9) 0_555 9_1 5_555 55_5 yes Rh(1) C(1) C(5) C(4) 59.7(5) 0_555 9_1 5_555 55_5 yes Rh(1) C(1) C(5) C(10) -120.9(8) 0_555 9_1 5_555 55_5 yes Rh(1) C(2) C(1) C(5) 60.6(6) 0_555 9_1 5_555 55_5 yes Rh(1) C(2) C(1) C(6) -120.9(8) 0_555 9_1 5_555 55_5 yes Rh(1) C(2) C(3) C(4) -59.8(5) 0_555 9_1 5_555 55_5 yes Rh(1) C(2) C(3) C(8) 123.9(8) 0_555 9_1 5_555 55_5 yes Rh(1) C(3) C(2) C(1) 63.2(6) 0_555 9_1 5_555 55_5 yes Rh(1) C(3) C(2) C(7) -124.6(8) 0_555 9_1 5_555 55_5 yes Rh(1) C(3) C(4) C(5) -63.0(5) 0_555 9_1 5_555 55_5 yes Rh(1) C(3) C(4) C(9) 121.0(7) 0_555 9_1 5_555 55_5 yes Rh(1) C(4) C(3) C(2) 59.5(5) 0_555 9_1 5_555 55_5 yes Rh(1) C(4) C(3) C(8) -124.3(8) 0_555 9_1 5_555 55_5 yes Rh(1) C(4) C(5) C(1) -60.8(5) 0_555 9_1 5_555 55_5 yes Rh(1) C(4) C(5) C(10) 119.9(8) 0_555 9_1 5_555 55_5 yes Rh(1) C(5) C(1) C(2) -59.8(6) 0_555 9_1 5_555 55_5 yes Rh(1) C(5) C(1) C(6) 121.9(9) 0_555 9_1 5_555 55_5 yes Rh(1) C(5) C(4) C(3) 63.1(5) 0_555 9_1 5_555 55_5 yes Rh(1) C(5) C(4) C(9) -121.1(8) 0_555 9_1 5_555 55_5 yes Rh(2) S(2) C(21) S(1) 179.1(3) 0_555 9_1 5_555 55_5 yes Rh(2) S(2) C(24) C(23) 174.3(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(11) C(12) C(13) 60.4(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(11) C(12) C(17) -121.9(8) 0_555 9_1 5_555 55_5 yes Rh(2) C(11) C(15) C(14) -58.7(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(11) C(15) C(20) 124.1(8) 0_555 9_1 5_555 55_5 yes Rh(2) C(12) C(11) C(15) -62.7(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(12) C(11) C(16) 125.4(9) 0_555 9_1 5_555 55_5 yes Rh(2) C(12) C(13) C(14) 58.3(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(12) C(13) C(18) -121.6(9) 0_555 9_1 5_555 55_5 yes Rh(2) C(13) C(12) C(11) -59.0(5) 0_555 9_1 5_555 55_5 yes Rh(2) C(13) C(12) C(17) 123.4(9) 0_555 9_1 5_555 55_5 yes Rh(2) C(13) C(14) C(15) 63.3(5) 0_555 9_1 5_555 55_5 yes Rh(2) C(13) C(14) C(19) -123.0(9) 0_555 9_1 5_555 55_5 yes Rh(2) C(14) C(13) C(12) -60.0(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(14) C(13) C(18) 120.0(8) 0_555 9_1 5_555 55_5 yes Rh(2) C(14) C(15) C(11) 58.9(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(14) C(15) C(20) -123.9(8) 0_555 9_1 5_555 55_5 yes Rh(2) C(15) C(11) C(12) 63.1(6) 0_555 9_1 5_555 55_5 yes Rh(2) C(15) C(11) C(16) -125.0(9) 0_555 9_1 5_555 55_5 yes Rh(2) C(15) C(14) C(13) -63.7(5) 0_555 9_1 5_555 55_5 yes Rh(2) C(15) C(14) C(19) 123.0(10) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) S(1) C(21) -154.8(3) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) S(1) C(22) -50.0(3) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(1) C(2) -99.4(6) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(1) C(5) 141.3(6) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(1) C(6) 15.4(9) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(2) C(1) 85.3(6) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(2) C(3) -159.9(5) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(2) C(7) -39.3(10) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(3) C(2) 28.9(8) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(3) C(4) 149.2(4) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(3) C(8) -88.6(9) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(4) C(3) -84(1) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(4) C(5) 30(1) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(4) C(9) 154.7(8) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(5) C(1) -47.3(7) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(5) C(4) -167.5(4) 0_555 9_1 5_555 55_5 yes Cl(1) Rh(1) C(5) C(10) 74.5(10) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) S(1) C(21) -64.3(3) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) S(1) C(22) 40.5(3) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(1) C(2) 167.4(5) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(1) C(5) 48.2(7) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(1) C(6) -77.7(9) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(2) C(1) -29(1) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(2) C(3) 85.4(9) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(2) C(7) -153.9(7) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(3) C(2) -147.9(5) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(3) C(4) -27.6(7) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(3) C(8) 94.6(9) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(4) C(3) 160.3(5) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(4) C(5) -84.5(5) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(4) C(9) 39(1) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(5) C(1) -140.1(6) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(5) C(4) 99.8(5) 0_555 9_1 5_555 55_5 yes Cl(2) Rh(1) C(5) C(10) -18.3(9) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) S(2) C(21) -48.3(3) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) S(2) C(24) -152.4(4) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(11) C(12) 85.1(4) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(11) C(15) -157.5(4) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(11) C(16) -36.5(8) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(12) C(11) -98.8(4) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(12) C(13) 142.6(5) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(12) C(17) 20.5(7) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(13) C(12) -45.8(6) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(13) C(14) -165.3(4) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(13) C(18) 77.3(8) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(14) C(13) 36.6(10) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(14) C(15) -79.2(8) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(14) C(19) 156.2(6) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(15) C(11) 31.1(6) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(15) C(14) 151.0(4) 0_555 9_1 5_555 55_5 yes Cl(3) Rh(2) C(15) C(20) -90.0(8) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) S(2) C(21) 45.1(3) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) S(2) C(24) -59.0(4) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(11) C(12) -36.4(9) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(11) C(15) 81.0(8) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(11) C(16) -158.0(6) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(12) C(11) 165.1(4) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(12) C(13) 46.5(5) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(12) C(17) -75.6(8) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(13) C(12) -142.1(5) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(13) C(14) 98.4(5) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(13) C(18) -19.0(7) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(14) C(13) -85.8(5) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(14) C(15) 158.4(5) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(14) C(19) 33.8(8) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(15) C(11) -150.1(4) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(15) C(14) -30.2(6) 0_555 9_1 5_555 55_5 yes Cl(4) Rh(2) C(15) C(20) 88.8(8) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(1) C(2) -9.9(9) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(1) C(5) -129.1(6) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(1) C(6) 105.0(10) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(2) C(1) 174.5(5) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(2) C(3) -70.7(6) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(2) C(7) 49.9(10) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(3) C(2) 116.9(6) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(3) C(4) -122.7(5) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(3) C(8) -0.5(9) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(4) C(3) 65.3(5) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(4) C(5) -179.5(4) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(4) C(9) -55(1) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(5) C(1) 121.1(6) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(5) C(4) 0.9(8) 0_555 9_1 5_555 55_5 yes S(1) Rh(1) C(5) C(10) -117.1(9) 0_555 9_1 5_555 55_5 yes S(1) C(21) S(2) C(24) -69.0(5) 0_555 9_1 5_555 55_5 yes S(1) C(22) C(23) C(24) 62(1) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(11) C(12) 174.3(4) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(11) C(15) -68.2(4) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(11) C(16) 52.8(8) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(12) C(11) -10.0(7) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(12) C(13) -128.6(4) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(12) C(17) 109.3(8) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(13) C(12) 121.5(5) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(13) C(14) 2.1(8) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(13) C(18) -115.3(7) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(14) C(13) -178.9(4) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(14) C(15) 65.3(5) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(14) C(19) -59.3(8) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(15) C(11) 118.3(4) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(15) C(14) -121.8(5) 0_555 9_1 5_555 55_5 yes S(2) Rh(2) C(15) C(20) -2.8(8) 0_555 9_1 5_555 55_5 yes S(2) C(21) S(1) C(22) 67.0(5) 0_555 9_1 5_555 55_5 yes S(2) C(24) C(23) C(22) -63(1) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) S(1) C(21) 113.3(5) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) S(1) C(22) -141.8(6) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(2) C(3) 114.8(9) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(2) C(7) -124(1) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(3) C(2) -39.2(6) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(3) C(4) 81.1(6) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(3) C(8) -156(1) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(4) C(3) -79.8(6) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(4) C(5) 35.4(5) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(4) C(9) 159(1) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(5) C(4) -120.2(8) 0_555 9_1 5_555 55_5 yes C(1) Rh(1) C(5) C(10) 121(1) 0_555 9_1 5_555 55_5 yes C(1) C(2) Rh(1) C(3) -114.8(9) 0_555 9_1 5_555 55_5 yes C(1) C(2) Rh(1) C(4) -79.0(6) 0_555 9_1 5_555 55_5 yes C(1) C(2) Rh(1) C(5) -35.9(6) 0_555 9_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 3.5(9) 0_555 9_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -172.9(8) 0_555 9_1 5_555 55_5 yes C(1) C(5) Rh(1) C(2) 37.4(6) 0_555 9_1 5_555 55_5 yes C(1) C(5) Rh(1) C(3) 81.5(6) 0_555 9_1 5_555 55_5 yes C(1) C(5) Rh(1) C(4) 120.2(8) 0_555 9_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 2.2(8) 0_555 9_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 178.1(7) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) S(1) C(21) 106.8(4) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) S(1) C(22) -148.4(4) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(1) C(5) -119.2(9) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(1) C(6) 114(1) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(3) C(4) 120.4(8) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(3) C(8) -117(1) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(4) C(3) -36.8(5) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(4) C(5) 78.3(5) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(4) C(9) -157(1) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(5) C(4) -82.7(5) 0_555 9_1 5_555 55_5 yes C(2) Rh(1) C(5) C(10) 159(1) 0_555 9_1 5_555 55_5 yes C(2) C(1) Rh(1) C(3) 39.7(6) 0_555 9_1 5_555 55_5 yes C(2) C(1) Rh(1) C(4) 82.3(6) 0_555 9_1 5_555 55_5 yes C(2) C(1) Rh(1) C(5) 119.2(9) 0_555 9_1 5_555 55_5 yes C(2) C(1) C(5) C(4) -0.1(9) 0_555 9_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 179.2(8) 0_555 9_1 5_555 55_5 yes C(2) C(3) Rh(1) C(4) -120.4(8) 0_555 9_1 5_555 55_5 yes C(2) C(3) Rh(1) C(5) -80.9(6) 0_555 9_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -3.5(8) 0_555 9_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -179.5(7) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) S(1) C(21) 69.9(4) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) S(1) C(22) 174.8(4) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) C(1) C(5) -79.5(6) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) C(1) C(6) 154(1) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) C(2) C(7) 120(1) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) C(4) C(5) 115.2(6) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) C(4) C(9) -120(1) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) C(5) C(4) -38.7(5) 0_555 9_1 5_555 55_5 yes C(3) Rh(1) C(5) C(10) -156(1) 0_555 9_1 5_555 55_5 yes C(3) C(2) Rh(1) C(4) 35.8(6) 0_555 9_1 5_555 55_5 yes C(3) C(2) Rh(1) C(5) 78.9(6) 0_555 9_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -2.0(9) 0_555 9_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 176.4(7) 0_555 9_1 5_555 55_5 yes C(3) C(4) Rh(1) C(5) -115.2(6) 0_555 9_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -177.1(8) 0_555 9_1 5_555 55_5 yes C(4) Rh(1) S(1) C(21) 35.7(4) 0_555 9_1 5_555 55_5 yes C(4) Rh(1) S(1) C(22) 140.5(4) 0_555 9_1 5_555 55_5 yes C(4) Rh(1) C(1) C(5) -36.9(6) 0_555 9_1 5_555 55_5 yes C(4) Rh(1) C(1) C(6) -162(1) 0_555 9_1 5_555 55_5 yes C(4) Rh(1) C(2) C(7) 156(1) 0_555 9_1 5_555 55_5 yes C(4) Rh(1) C(3) C(8) 122(1) 0_555 9_1 5_555 55_5 yes C(4) Rh(1) C(5) C(10) -118(1) 0_555 9_1 5_555 55_5 yes C(4) C(3) Rh(1) C(5) 39.4(5) 0_555 9_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 175.7(8) 0_555 9_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -178.4(8) 0_555 9_1 5_555 55_5 yes C(5) Rh(1) S(1) C(21) 35.0(6) 0_555 9_1 5_555 55_5 yes C(5) Rh(1) S(1) C(22) 139.9(6) 0_555 9_1 5_555 55_5 yes C(5) Rh(1) C(1) C(6) -125(1) 0_555 9_1 5_555 55_5 yes C(5) Rh(1) C(2) C(7) -160(1) 0_555 9_1 5_555 55_5 yes C(5) Rh(1) C(3) C(8) 161(1) 0_555 9_1 5_555 55_5 yes C(5) Rh(1) C(4) C(9) 124(1) 0_555 9_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -174.0(8) 0_555 9_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 172.7(8) 0_555 9_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 4(1) 0_555 9_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 0(1) 0_555 9_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 0(1) 0_555 9_1 5_555 55_5 yes C(8) C(3) C(4) C(9) -3(1) 0_555 9_1 5_555 55_5 yes C(9) C(4) C(5) C(10) -1(1) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) S(2) C(21) -145.6(3) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) S(2) C(24) 110.3(4) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(12) C(13) -118.6(7) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(12) C(17) 119.3(9) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(13) C(12) 37.7(5) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(13) C(14) -81.7(6) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(13) C(18) 160.8(8) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(14) C(13) 79.3(5) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(14) C(15) -36.5(5) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(14) C(19) -161.1(8) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(15) C(14) 119.9(7) 0_555 9_1 5_555 55_5 yes C(11) Rh(2) C(15) C(20) -121.1(9) 0_555 9_1 5_555 55_5 yes C(11) C(12) Rh(2) C(13) 118.6(7) 0_555 9_1 5_555 55_5 yes C(11) C(12) Rh(2) C(14) 81.0(5) 0_555 9_1 5_555 55_5 yes C(11) C(12) Rh(2) C(15) 37.8(4) 0_555 9_1 5_555 55_5 yes C(11) C(12) C(13) C(14) -0.7(9) 0_555 9_1 5_555 55_5 yes C(11) C(12) C(13) C(18) 179.3(8) 0_555 9_1 5_555 55_5 yes C(11) C(15) Rh(2) C(12) -38.2(4) 0_555 9_1 5_555 55_5 yes C(11) C(15) Rh(2) C(13) -80.6(5) 0_555 9_1 5_555 55_5 yes C(11) C(15) Rh(2) C(14) -119.9(7) 0_555 9_1 5_555 55_5 yes C(11) C(15) C(14) C(13) -4.7(9) 0_555 9_1 5_555 55_5 yes C(11) C(15) C(14) C(19) -178.1(9) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) S(2) C(21) -139.0(5) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) S(2) C(24) 116.9(5) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(11) C(15) 117.4(6) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(11) C(16) -121.5(10) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(13) C(14) -119.4(8) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(13) C(18) 123.1(9) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(14) C(13) 36.2(5) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(14) C(15) -79.6(5) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(14) C(19) 155.8(8) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(15) C(14) 81.7(5) 0_555 9_1 5_555 55_5 yes C(12) Rh(2) C(15) C(20) -159.3(9) 0_555 9_1 5_555 55_5 yes C(12) C(11) Rh(2) C(13) -36.8(4) 0_555 9_1 5_555 55_5 yes C(12) C(11) Rh(2) C(14) -80.6(5) 0_555 9_1 5_555 55_5 yes C(12) C(11) Rh(2) C(15) -117.4(6) 0_555 9_1 5_555 55_5 yes C(12) C(11) C(15) C(14) 4.4(9) 0_555 9_1 5_555 55_5 yes C(12) C(11) C(15) C(20) -172.7(8) 0_555 9_1 5_555 55_5 yes C(12) C(13) Rh(2) C(14) 119.4(8) 0_555 9_1 5_555 55_5 yes C(12) C(13) Rh(2) C(15) 80.6(5) 0_555 9_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 3.3(9) 0_555 9_1 5_555 55_5 yes C(12) C(13) C(14) C(19) 177.0(9) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) S(2) C(21) 142.3(6) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) S(2) C(24) 38.3(6) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) C(11) C(15) 80.6(5) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) C(11) C(16) -158.4(9) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) C(12) C(17) -122.1(10) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) C(14) C(15) -115.8(8) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) C(14) C(19) 119.6(10) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) C(15) C(14) 39.3(5) 0_555 9_1 5_555 55_5 yes C(13) Rh(2) C(15) C(20) 158.4(9) 0_555 9_1 5_555 55_5 yes C(13) C(12) Rh(2) C(14) -37.6(5) 0_555 9_1 5_555 55_5 yes C(13) C(12) Rh(2) C(15) -80.8(5) 0_555 9_1 5_555 55_5 yes C(13) C(12) C(11) C(15) -2.3(9) 0_555 9_1 5_555 55_5 yes C(13) C(12) C(11) C(16) -174.2(8) 0_555 9_1 5_555 55_5 yes C(13) C(14) Rh(2) C(15) 115.8(8) 0_555 9_1 5_555 55_5 yes C(13) C(14) C(15) C(20) 172.5(8) 0_555 9_1 5_555 55_5 yes C(14) Rh(2) S(2) C(21) 143.8(4) 0_555 9_1 5_555 55_5 yes C(14) Rh(2) S(2) C(24) 39.7(5) 0_555 9_1 5_555 55_5 yes C(14) Rh(2) C(11) C(15) 36.8(4) 0_555 9_1 5_555 55_5 yes C(14) Rh(2) C(11) C(16) 157.9(9) 0_555 9_1 5_555 55_5 yes C(14) Rh(2) C(12) C(17) -159.7(9) 0_555 9_1 5_555 55_5 yes C(14) Rh(2) C(13) C(18) -117.4(9) 0_555 9_1 5_555 55_5 yes C(14) Rh(2) C(15) C(20) 119(1) 0_555 9_1 5_555 55_5 yes C(14) C(13) Rh(2) C(15) -38.8(5) 0_555 9_1 5_555 55_5 yes C(14) C(13) C(12) C(17) -178.3(8) 0_555 9_1 5_555 55_5 yes C(14) C(15) C(11) C(16) 176.3(8) 0_555 9_1 5_555 55_5 yes C(15) Rh(2) S(2) C(21) 178.8(4) 0_555 9_1 5_555 55_5 yes C(15) Rh(2) S(2) C(24) 74.7(4) 0_555 9_1 5_555 55_5 yes C(15) Rh(2) C(11) C(16) 121.0(10) 0_555 9_1 5_555 55_5 yes C(15) Rh(2) C(12) C(17) 157.1(8) 0_555 9_1 5_555 55_5 yes C(15) Rh(2) C(13) C(18) -156.3(8) 0_555 9_1 5_555 55_5 yes C(15) Rh(2) C(14) C(19) -124.6(9) 0_555 9_1 5_555 55_5 yes C(15) C(11) C(12) C(17) 175.3(8) 0_555 9_1 5_555 55_5 yes C(15) C(14) C(13) C(18) -176.7(8) 0_555 9_1 5_555 55_5 yes C(16) C(11) C(12) C(17) 3(1) 0_555 9_1 5_555 55_5 yes C(16) C(11) C(15) C(20) 0(1) 0_555 9_1 5_555 55_5 yes C(17) C(12) C(13) C(18) 1(1) 0_555 9_1 5_555 55_5 yes C(18) C(13) C(14) C(19) -2(1) 0_555 9_1 5_555 55_5 yes C(19) C(14) C(15) C(20) 0(1) 0_555 9_1 5_555 55_5 yes C(21) S(1) C(22) C(23) -60.2(8) 0_555 9_1 5_555 55_5 yes C(21) S(2) C(24) C(23) 62.5(8) 0_555 9_1 5_555 55_5 yes C(21) S(2) C(24) C(23) 62.5(8) 0_555 9_1 5_555 55_5 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(3) C(26) 3.51(1) . . ? Cl(3) C(4) 3.539(7) . 2_545 ? Cl(4) C(26) 3.55(1) . . ? C(15) C(18) 3.46(1) . 2_646 ? C(18) C(20) 3.56(1) . 2_656 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_b _database_code_CSD 211814 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jul 8 00:28:13 2003' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1001.87 _chemical_formula_analytical ? _chemical_formula_sum 'C25 H40 Cl6 Ir2 S2 ' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.597(2) _cell_length_b 20.341(3) _cell_length_c 8.471(1) _cell_angle_alpha 93.51(1) _cell_angle_beta 103.30(1) _cell_angle_gamma 97.10(1) _cell_volume 1590.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 299.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 2.092 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 956.00 _exptl_absorpt_coefficient_mu 9.034 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.380 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 299.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 1.96 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 1 1 1 0 1 1 4 1 _diffrn_reflns_number 5962 _reflns_number_total 5599 _reflns_number_gt 4335 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_av_sigmaI/netI 0.043 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.05542 _diffrn_orient_matrix_UB_12 0.04111 _diffrn_orient_matrix_UB_13 0.06738 _diffrn_orient_matrix_UB_21 -0.07424 _diffrn_orient_matrix_UB_22 0.02674 _diffrn_orient_matrix_UB_23 -0.05595 _diffrn_orient_matrix_UB_31 -0.05582 _diffrn_orient_matrix_UB_32 -0.00840 _diffrn_orient_matrix_UB_33 0.08469 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; S S 0.125 0.123 ;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) ; #------------------------------------------------------------------------------ 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 0.16988(6) 0.35195(3) 0.41374(7) 0.0270(2) Uani 1.00 d . . . Ir(2) Ir -0.26453(7) 0.11095(3) -0.14477(7) 0.0288(2) Uani 1.00 d . . . Cl(1) Cl 0.1699(6) 0.2479(3) 0.5329(6) 0.048(1) Uani 1.00 d . . . Cl(2) Cl 0.4261(5) 0.3578(3) 0.4371(6) 0.048(1) Uani 1.00 d . . . Cl(3) Cl -0.1527(7) 0.0594(3) 0.0909(6) 0.056(2) Uani 1.00 d . . . Cl(4) Cl -0.3724(5) 0.1742(3) 0.0365(6) 0.049(1) Uani 1.00 d . . . Cl(5) Cl 0.6948(7) 0.3279(4) 0.8178(8) 0.072(2) Uani 1.00 d . . . Cl(6) Cl 0.5010(9) 0.3668(5) 1.0113(10) 0.096(3) Uani 1.00 d . . . S(1) S 0.1358(4) 0.2944(2) 0.1547(5) 0.029(1) Uani 1.00 d . . . S(2) S -0.0611(4) 0.1949(2) -0.0893(5) 0.029(1) Uani 1.00 d . . . C(1) C 0.025(2) 0.4167(9) 0.324(2) 0.031(5) Uani 1.00 d . . . C(2) C -0.036(2) 0.3827(9) 0.439(2) 0.034(5) Uani 1.00 d . . . C(3) C 0.080(2) 0.402(1) 0.588(2) 0.038(5) Uani 1.00 d . . . C(4) C 0.191(2) 0.4429(10) 0.577(2) 0.040(5) Uani 1.00 d . . . C(5) C 0.166(2) 0.4583(9) 0.392(2) 0.039(5) Uani 1.00 d . . . C(6) C -0.058(2) 0.423(2) 0.145(3) 0.10(1) Uani 1.00 d . . . C(7) C -0.182(2) 0.338(2) 0.424(3) 0.072(8) Uani 1.00 d . . . C(8) C 0.073(3) 0.372(1) 0.757(3) 0.072(9) Uani 1.00 d . . . C(9) C 0.322(3) 0.475(1) 0.690(3) 0.068(8) Uani 1.00 d . . . C(10) C 0.248(3) 0.502(1) 0.314(3) 0.068(8) Uani 1.00 d . . . C(11) C -0.025(2) 0.2330(9) 0.115(2) 0.031(5) Uani 1.00 d . . . C(12) C 0.094(2) 0.154(1) -0.066(2) 0.047(6) Uani 1.00 d . . . C(13) C 0.239(2) 0.1989(9) -0.015(2) 0.034(5) Uani 1.00 d . . . C(14) C 0.263(2) 0.2359(9) 0.156(2) 0.034(5) Uani 1.00 d . . . C(15) C -0.262(3) 0.037(2) -0.326(3) 0.072(7) Uiso 1.00 d . . . C(16) C -0.407(3) 0.031(2) -0.277(3) 0.070(7) Uiso 1.00 d . . . C(17) C -0.474(2) 0.077(1) -0.312(3) 0.050(5) Uiso 1.00 d . . . C(18) C -0.411(3) 0.119(2) -0.376(4) 0.088(9) Uiso 1.00 d . . . C(19) C -0.277(2) 0.105(1) -0.395(3) 0.048(5) Uiso 1.00 d . . . C(20) C -0.156(9) -0.021(5) -0.325(10) 0.273(8) Uiso 1.00 d . . . C(21) C -0.527(6) -0.005(3) -0.180(7) 0.17(1) Uiso 1.00 d . . . C(22) C -0.621(7) 0.095(3) -0.295(8) 0.21(1) Uiso 1.00 d . . . C(23) C -0.436(5) 0.186(2) -0.457(5) 0.13(1) Uiso 1.00 d . . . C(24) C -0.188(7) 0.137(4) -0.480(9) 0.22(1) Uiso 1.00 d . . . C(25) C 0.520(3) 0.316(1) 0.852(3) 0.064(8) Uani 1.00 d . . . H(1) H -0.0786 0.4670 0.1344 0.1144 Uiso 1.00 calc . . . H(2) H 0.0001 0.4121 0.0727 0.1144 Uiso 1.00 calc . . . H(3) H -0.1459 0.3928 0.1191 0.1144 Uiso 1.00 calc . . . H(4) H -0.2344 0.3573 0.4921 0.0869 Uiso 1.00 calc . . . H(5) H -0.2361 0.3329 0.3145 0.0869 Uiso 1.00 calc . . . H(6) H -0.1635 0.2951 0.4578 0.0869 Uiso 1.00 calc . . . H(7) H 0.0792 0.4073 0.8382 0.0863 Uiso 1.00 calc . . . H(8) H -0.0164 0.3436 0.7430 0.0863 Uiso 1.00 calc . . . H(9) H 0.1507 0.3475 0.7883 0.0863 Uiso 1.00 calc . . . H(10) H 0.3760 0.4425 0.7390 0.0811 Uiso 1.00 calc . . . H(11) H 0.3784 0.5022 0.6337 0.0811 Uiso 1.00 calc . . . H(12) H 0.2978 0.5023 0.7729 0.0811 Uiso 1.00 calc . . . H(13) H 0.3342 0.5215 0.3907 0.0816 Uiso 1.00 calc . . . H(14) H 0.2723 0.4775 0.2273 0.0816 Uiso 1.00 calc . . . H(15) H 0.1936 0.5355 0.2729 0.0816 Uiso 1.00 calc . . . H(16) H -0.0105 0.2000 0.1892 0.0374 Uiso 1.00 calc . . . H(17) H -0.1051 0.2541 0.1284 0.0374 Uiso 1.00 calc . . . H(18) H 0.0908 0.1235 0.0149 0.0563 Uiso 1.00 calc . . . H(19) H 0.0902 0.1299 -0.1668 0.0563 Uiso 1.00 calc . . . H(20) H 0.3146 0.1725 -0.0134 0.0414 Uiso 1.00 calc . . . H(21) H 0.2428 0.2307 -0.0915 0.0414 Uiso 1.00 calc . . . H(22) H 0.3587 0.2592 0.1875 0.0410 Uiso 1.00 calc . . . H(23) H 0.2502 0.2044 0.2316 0.0410 Uiso 1.00 calc . . . H(24) H -0.2079 -0.0591 -0.3953 0.3280 Uiso 1.00 calc . . . H(25) H -0.0736 -0.0047 -0.3618 0.3280 Uiso 1.00 calc . . . H(26) H -0.1266 -0.0338 -0.2175 0.3280 Uiso 1.00 calc . . . H(27) H -0.5332 0.0248 -0.0925 0.2078 Uiso 1.00 calc . . . H(28) H -0.6187 -0.0156 -0.2544 0.2078 Uiso 1.00 calc . . . H(29) H -0.4957 -0.0447 -0.1394 0.2078 Uiso 1.00 calc . . . H(30) H -0.6068 0.1358 -0.2297 0.2537 Uiso 1.00 calc . . . H(31) H -0.6799 0.0984 -0.3993 0.2537 Uiso 1.00 calc . . . H(32) H -0.6665 0.0607 -0.2440 0.2537 Uiso 1.00 calc . . . H(33) H -0.3613 0.2208 -0.4035 0.1541 Uiso 1.00 calc . . . H(34) H -0.4358 0.1804 -0.5690 0.1541 Uiso 1.00 calc . . . H(35) H -0.5269 0.1979 -0.4472 0.1541 Uiso 1.00 calc . . . H(36) H -0.1043 0.1163 -0.4723 0.2648 Uiso 1.00 calc . . . H(37) H -0.2381 0.1363 -0.5907 0.2648 Uiso 1.00 calc . . . H(38) H -0.1607 0.1824 -0.4344 0.2648 Uiso 1.00 calc . . . H(39) H 0.4538 0.3250 0.7567 0.0769 Uiso 1.00 calc . . . H(40) H 0.4985 0.2715 0.8739 0.0769 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) 0.0240(4) 0.0305(5) 0.0248(4) -0.0003(3) 0.0050(3) 0.0010(3) Ir(2) 0.0299(4) 0.0294(5) 0.0252(4) -0.0010(3) 0.0065(3) -0.0011(3) Cl(1) 0.065(3) 0.039(3) 0.042(3) 0.006(2) 0.010(2) 0.017(2) Cl(2) 0.023(2) 0.063(4) 0.054(3) 0.006(2) 0.007(2) -0.015(2) Cl(3) 0.074(4) 0.050(4) 0.040(3) 0.008(3) 0.006(3) 0.014(2) Cl(4) 0.030(2) 0.074(4) 0.041(2) 0.002(2) 0.013(2) -0.009(2) Cl(5) 0.060(4) 0.089(5) 0.064(4) -0.007(3) 0.017(3) 0.020(4) Cl(6) 0.094(5) 0.106(7) 0.080(5) 0.035(5) -0.001(4) -0.016(5) S(1) 0.023(2) 0.033(3) 0.029(2) -0.002(2) 0.006(2) -0.002(2) S(2) 0.024(2) 0.032(2) 0.027(2) -0.002(2) 0.004(2) -0.003(2) C(1) 0.05(1) 0.03(1) 0.014(7) 0.016(8) 0.015(7) -0.008(7) C(2) 0.014(7) 0.020(9) 0.07(1) 0.004(6) 0.014(8) -0.002(8) C(3) 0.06(1) 0.04(1) 0.028(9) 0.029(10) 0.024(9) -0.003(8) C(4) 0.04(1) 0.04(1) 0.038(10) 0.010(9) 0.013(8) -0.030(9) C(5) 0.07(1) 0.013(9) 0.039(10) -0.009(8) 0.028(9) -0.006(7) C(6) 0.03(1) 0.18(4) 0.06(1) 0.00(2) -0.01(1) 0.05(2) C(7) 0.04(1) 0.12(2) 0.05(1) -0.04(1) 0.03(1) -0.02(1) C(8) 0.10(2) 0.06(2) 0.07(2) 0.03(2) 0.05(2) 0.04(1) C(9) 0.06(1) 0.08(2) 0.07(2) 0.02(1) 0.02(1) -0.02(1) C(10) 0.08(2) 0.08(2) 0.04(1) -0.02(1) 0.02(1) -0.01(1) C(11) 0.026(8) 0.03(1) 0.04(1) 0.004(7) 0.018(8) -0.001(8) C(12) 0.05(1) 0.05(1) 0.04(1) 0.02(1) 0.000(9) -0.011(9) C(13) 0.038(9) 0.021(10) 0.05(1) -0.003(7) 0.021(8) -0.013(8) C(14) 0.032(9) 0.03(1) 0.039(9) 0.003(7) 0.012(8) -0.023(8) C(25) 0.05(1) 0.09(2) 0.05(1) 0.00(1) 0.01(1) -0.01(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00563|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4335 _refine_ls_number_parameters 266 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.1160 _refine_ls_wR_factor_gt 0.1161 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.425 _refine_ls_shift/su_max 0.0170 _refine_ls_shift/su_mean 0.0005 _refine_diff_density_min -2.20 _refine_diff_density_max 2.80 #------------------------------------------------------------------------------ _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) 2.399(5) 1_555 1_555 yes Ir(1) Cl(2) 2.408(4) 1_555 1_555 yes Ir(1) S(1) 2.356(4) 1_555 1_555 yes Ir(1) C(1) 2.08(2) 1_555 1_555 yes Ir(1) C(2) 2.19(2) 1_555 1_555 yes Ir(1) C(3) 2.14(2) 1_555 1_555 yes Ir(1) C(4) 2.20(2) 1_555 1_555 yes Ir(1) C(5) 2.19(2) 1_555 1_555 yes Ir(2) Cl(3) 2.405(5) 1_555 1_555 yes Ir(2) Cl(4) 2.429(5) 1_555 1_555 yes Ir(2) S(2) 2.368(4) 1_555 1_555 yes Ir(2) C(15) 2.09(3) 1_555 1_555 yes Ir(2) C(16) 2.08(3) 1_555 1_555 yes Ir(2) C(17) 2.18(2) 1_555 1_555 yes Ir(2) C(18) 2.16(3) 1_555 1_555 yes Ir(2) C(19) 2.09(2) 1_555 1_555 yes Cl(5) C(25) 1.76(2) 1_555 1_555 yes Cl(6) C(25) 1.70(3) 1_555 1_555 yes S(1) C(11) 1.81(2) 1_555 1_555 yes S(1) C(14) 1.81(2) 1_555 1_555 yes S(2) C(11) 1.79(2) 1_555 1_555 yes S(2) C(12) 1.78(2) 1_555 1_555 yes C(1) C(2) 1.42(3) 1_555 1_555 yes C(1) C(5) 1.47(3) 1_555 1_555 yes C(1) C(6) 1.56(3) 1_555 1_555 yes C(2) C(3) 1.47(3) 1_555 1_555 yes C(2) C(7) 1.55(2) 1_555 1_555 yes C(3) C(4) 1.29(3) 1_555 1_555 yes C(3) C(8) 1.60(3) 1_555 1_555 yes C(4) C(5) 1.59(3) 1_555 1_555 yes C(4) C(9) 1.45(3) 1_555 1_555 yes C(5) C(10) 1.40(3) 1_555 1_555 yes C(12) C(13) 1.52(3) 1_555 1_555 yes C(13) C(14) 1.54(2) 1_555 1_555 yes C(15) C(16) 1.53(4) 1_555 1_555 yes C(15) C(19) 1.53(4) 1_555 1_555 yes C(15) C(20) 1.66(9) 1_555 1_555 yes C(16) C(17) 1.23(4) 1_555 1_555 yes C(16) C(21) 1.68(6) 1_555 1_555 yes C(17) C(18) 1.21(4) 1_555 1_555 yes C(17) C(22) 1.53(7) 1_555 1_555 yes C(18) C(19) 1.39(4) 1_555 1_555 yes C(18) C(23) 1.60(5) 1_555 1_555 yes C(19) C(24) 1.38(7) 1_555 1_555 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) Cl(2) 89.6(2) 1_555 1_555 1_555 yes Cl(1) Ir(1) S(1) 89.6(2) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(1) 139.1(5) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(2) 102.9(5) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(3) 96.5(6) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(4) 117.6(6) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) 159.8(5) 1_555 1_555 1_555 yes Cl(2) Ir(1) S(1) 87.3(2) 1_555 1_555 1_555 yes Cl(2) Ir(1) C(1) 131.2(5) 1_555 1_555 1_555 yes Cl(2) Ir(1) C(2) 159.1(5) 1_555 1_555 1_555 yes Cl(2) Ir(1) C(3) 123.2(6) 1_555 1_555 1_555 yes Cl(2) Ir(1) C(4) 94.4(5) 1_555 1_555 1_555 yes Cl(2) Ir(1) C(5) 94.9(6) 1_555 1_555 1_555 yes S(1) Ir(1) C(1) 92.3(4) 1_555 1_555 1_555 yes S(1) Ir(1) C(2) 109.1(5) 1_555 1_555 1_555 yes S(1) Ir(1) C(3) 148.8(6) 1_555 1_555 1_555 yes S(1) Ir(1) C(4) 152.8(6) 1_555 1_555 1_555 yes S(1) Ir(1) C(5) 110.3(5) 1_555 1_555 1_555 yes C(1) Ir(1) C(2) 38.6(7) 1_555 1_555 1_555 yes C(1) Ir(1) C(3) 63.4(6) 1_555 1_555 1_555 yes C(1) Ir(1) C(4) 66.3(7) 1_555 1_555 1_555 yes C(1) Ir(1) C(5) 40.2(8) 1_555 1_555 1_555 yes C(2) Ir(1) C(3) 39.6(7) 1_555 1_555 1_555 yes C(2) Ir(1) C(4) 65.1(7) 1_555 1_555 1_555 yes C(2) Ir(1) C(5) 67.7(7) 1_555 1_555 1_555 yes C(3) Ir(1) C(4) 34.4(8) 1_555 1_555 1_555 yes C(3) Ir(1) C(5) 64.6(7) 1_555 1_555 1_555 yes C(4) Ir(1) C(5) 42.5(7) 1_555 1_555 1_555 yes Cl(3) Ir(2) Cl(4) 86.7(2) 1_555 1_555 1_555 yes Cl(3) Ir(2) S(2) 89.2(2) 1_555 1_555 1_555 yes Cl(3) Ir(2) C(15) 99.3(8) 1_555 1_555 1_555 yes Cl(3) Ir(2) C(16) 100.5(8) 1_555 1_555 1_555 yes Cl(3) Ir(2) C(17) 127.2(6) 1_555 1_555 1_555 yes Cl(3) Ir(2) C(18) 157.6(9) 1_555 1_555 1_555 yes Cl(3) Ir(2) C(19) 138.5(6) 1_555 1_555 1_555 yes Cl(4) Ir(2) S(2) 89.7(2) 1_555 1_555 1_555 yes Cl(4) Ir(2) C(15) 155.6(8) 1_555 1_555 1_555 yes Cl(4) Ir(2) C(16) 112.6(8) 1_555 1_555 1_555 yes Cl(4) Ir(2) C(17) 92.1(6) 1_555 1_555 1_555 yes Cl(4) Ir(2) C(18) 100.3(9) 1_555 1_555 1_555 yes Cl(4) Ir(2) C(19) 134.7(6) 1_555 1_555 1_555 yes S(2) Ir(2) C(15) 113.8(8) 1_555 1_555 1_555 yes S(2) Ir(2) C(16) 156.0(8) 1_555 1_555 1_555 yes S(2) Ir(2) C(17) 143.6(6) 1_555 1_555 1_555 yes S(2) Ir(2) C(18) 111.9(9) 1_555 1_555 1_555 yes S(2) Ir(2) C(19) 92.4(6) 1_555 1_555 1_555 yes C(15) Ir(2) C(16) 43(1) 1_555 1_555 1_555 yes C(15) Ir(2) C(17) 65.4(10) 1_555 1_555 1_555 yes C(15) Ir(2) C(18) 66(1) 1_555 1_555 1_555 yes C(15) Ir(2) C(19) 43.1(10) 1_555 1_555 1_555 yes C(16) Ir(2) C(17) 33.4(10) 1_555 1_555 1_555 yes C(16) Ir(2) C(18) 57(1) 1_555 1_555 1_555 yes C(16) Ir(2) C(19) 65.7(10) 1_555 1_555 1_555 yes C(17) Ir(2) C(18) 32.3(10) 1_555 1_555 1_555 yes C(17) Ir(2) C(19) 61.5(8) 1_555 1_555 1_555 yes C(18) Ir(2) C(19) 38(1) 1_555 1_555 1_555 yes Ir(1) S(1) C(11) 109.6(6) 1_555 1_555 1_555 yes Ir(1) S(1) C(14) 111.5(6) 1_555 1_555 1_555 yes C(11) S(1) C(14) 96.4(8) 1_555 1_555 1_555 yes Ir(2) S(2) C(11) 111.2(6) 1_555 1_555 1_555 yes Ir(2) S(2) C(12) 106.9(8) 1_555 1_555 1_555 yes C(11) S(2) C(12) 97.7(8) 1_555 1_555 1_555 yes Ir(1) C(1) C(2) 74.9(10) 1_555 1_555 1_555 yes Ir(1) C(1) C(5) 73(1) 1_555 1_555 1_555 yes Ir(1) C(1) C(6) 129(1) 1_555 1_555 1_555 yes C(2) C(1) C(5) 115(1) 1_555 1_555 1_555 yes C(2) C(1) C(6) 124(1) 1_555 1_555 1_555 yes C(5) C(1) C(6) 119(1) 1_555 1_555 1_555 yes Ir(1) C(2) C(1) 66.5(9) 1_555 1_555 1_555 yes Ir(1) C(2) C(3) 68.4(9) 1_555 1_555 1_555 yes Ir(1) C(2) C(7) 127(1) 1_555 1_555 1_555 yes C(1) C(2) C(3) 100(1) 1_555 1_555 1_555 yes C(1) C(2) C(7) 132(1) 1_555 1_555 1_555 yes C(3) C(2) C(7) 126(1) 1_555 1_555 1_555 yes Ir(1) C(3) C(2) 72.0(9) 1_555 1_555 1_555 yes Ir(1) C(3) C(4) 75(1) 1_555 1_555 1_555 yes Ir(1) C(3) C(8) 120(1) 1_555 1_555 1_555 yes C(2) C(3) C(4) 117(1) 1_555 1_555 1_555 yes C(2) C(3) C(8) 121(2) 1_555 1_555 1_555 yes C(4) C(3) C(8) 120(2) 1_555 1_555 1_555 yes Ir(1) C(4) C(3) 70(1) 1_555 1_555 1_555 yes Ir(1) C(4) C(5) 68.2(9) 1_555 1_555 1_555 yes Ir(1) C(4) C(9) 126(1) 1_555 1_555 1_555 yes C(3) C(4) C(5) 106(1) 1_555 1_555 1_555 yes C(3) C(4) C(9) 135(2) 1_555 1_555 1_555 yes C(5) C(4) C(9) 117(1) 1_555 1_555 1_555 yes Ir(1) C(5) C(1) 66.1(10) 1_555 1_555 1_555 yes Ir(1) C(5) C(4) 69.3(10) 1_555 1_555 1_555 yes Ir(1) C(5) C(10) 128(1) 1_555 1_555 1_555 yes C(1) C(5) C(4) 99(1) 1_555 1_555 1_555 yes C(1) C(5) C(10) 129(1) 1_555 1_555 1_555 yes C(4) C(5) C(10) 130(1) 1_555 1_555 1_555 yes C(1) C(6) H(1) 113(2) 1_555 1_555 1_555 no C(1) C(6) H(2) 110(1) 1_555 1_555 1_555 no C(1) C(6) H(3) 107(2) 1_555 1_555 1_555 no H(1) C(6) H(2) 112(3) 1_555 1_555 1_555 no H(1) C(6) H(3) 107(2) 1_555 1_555 1_555 no H(2) C(6) H(3) 104(3) 1_555 1_555 1_555 no C(2) C(7) H(4) 109(2) 1_555 1_555 1_555 no C(2) C(7) H(5) 109(1) 1_555 1_555 1_555 no C(2) C(7) H(6) 112(2) 1_555 1_555 1_555 no H(4) C(7) H(5) 105(2) 1_555 1_555 1_555 no H(4) C(7) H(6) 109(2) 1_555 1_555 1_555 no H(5) C(7) H(6) 110(2) 1_555 1_555 1_555 no C(3) C(8) H(7) 108(2) 1_555 1_555 1_555 no C(3) C(8) H(8) 110(2) 1_555 1_555 1_555 no C(3) C(8) H(9) 111(2) 1_555 1_555 1_555 no H(7) C(8) H(8) 106(2) 1_555 1_555 1_555 no H(7) C(8) H(9) 109(2) 1_555 1_555 1_555 no H(8) C(8) H(9) 110(2) 1_555 1_555 1_555 no C(4) C(9) H(10) 109(2) 1_555 1_555 1_555 no C(4) C(9) H(11) 111(2) 1_555 1_555 1_555 no C(4) C(9) H(12) 111(2) 1_555 1_555 1_555 no H(10) C(9) H(11) 106(2) 1_555 1_555 1_555 no H(10) C(9) H(12) 107(2) 1_555 1_555 1_555 no H(11) C(9) H(12) 110(2) 1_555 1_555 1_555 no C(5) C(10) H(13) 110(2) 1_555 1_555 1_555 no C(5) C(10) H(14) 109(2) 1_555 1_555 1_555 no C(5) C(10) H(15) 111(2) 1_555 1_555 1_555 no H(13) C(10) H(14) 105(2) 1_555 1_555 1_555 no H(13) C(10) H(15) 110(2) 1_555 1_555 1_555 no H(14) C(10) H(15) 109(2) 1_555 1_555 1_555 no S(1) C(11) S(2) 109.6(9) 1_555 1_555 1_555 yes S(1) C(11) H(16) 109(1) 1_555 1_555 1_555 no S(1) C(11) H(17) 109(1) 1_555 1_555 1_555 no S(2) C(11) H(16) 109(1) 1_555 1_555 1_555 no S(2) C(11) H(17) 109(1) 1_555 1_555 1_555 no H(16) C(11) H(17) 107(1) 1_555 1_555 1_555 no S(2) C(12) C(13) 115(1) 1_555 1_555 1_555 yes S(2) C(12) H(18) 107(1) 1_555 1_555 1_555 no S(2) C(12) H(19) 107(1) 1_555 1_555 1_555 no C(13) C(12) H(18) 107(1) 1_555 1_555 1_555 no C(13) C(12) H(19) 109(1) 1_555 1_555 1_555 no H(18) C(12) H(19) 109(2) 1_555 1_555 1_555 no C(12) C(13) C(14) 112(1) 1_555 1_555 1_555 yes C(12) C(13) H(20) 109(1) 1_555 1_555 1_555 no C(12) C(13) H(21) 108(1) 1_555 1_555 1_555 no C(14) C(13) H(20) 109(1) 1_555 1_555 1_555 no C(14) C(13) H(21) 108(1) 1_555 1_555 1_555 no H(20) C(13) H(21) 107(1) 1_555 1_555 1_555 no S(1) C(14) C(13) 110(1) 1_555 1_555 1_555 yes S(1) C(14) H(22) 110(1) 1_555 1_555 1_555 no S(1) C(14) H(23) 109(1) 1_555 1_555 1_555 no C(13) C(14) H(22) 110(1) 1_555 1_555 1_555 no C(13) C(14) H(23) 107(1) 1_555 1_555 1_555 no H(22) C(14) H(23) 108(1) 1_555 1_555 1_555 no Ir(2) C(15) C(16) 68(1) 1_555 1_555 1_555 yes Ir(2) C(15) C(19) 68(1) 1_555 1_555 1_555 yes Ir(2) C(15) C(20) 130(3) 1_555 1_555 1_555 yes C(16) C(15) C(19) 95(2) 1_555 1_555 1_555 yes C(16) C(15) C(20) 126(3) 1_555 1_555 1_555 yes C(19) C(15) C(20) 137(3) 1_555 1_555 1_555 yes Ir(2) C(16) C(15) 68(1) 1_555 1_555 1_555 yes Ir(2) C(16) C(17) 78(1) 1_555 1_555 1_555 yes Ir(2) C(16) C(21) 115(2) 1_555 1_555 1_555 yes C(15) C(16) C(17) 113(2) 1_555 1_555 1_555 yes C(15) C(16) C(21) 152(3) 1_555 1_555 1_555 yes C(17) C(16) C(21) 93(2) 1_555 1_555 1_555 yes Ir(2) C(17) C(16) 68(1) 1_555 1_555 1_555 yes Ir(2) C(17) C(18) 72(1) 1_555 1_555 1_555 yes Ir(2) C(17) C(22) 126(2) 1_555 1_555 1_555 yes C(16) C(17) C(18) 112(2) 1_555 1_555 1_555 yes C(16) C(17) C(22) 134(3) 1_555 1_555 1_555 yes C(18) C(17) C(22) 112(3) 1_555 1_555 1_555 yes Ir(2) C(18) C(17) 75(1) 1_555 1_555 1_555 yes Ir(2) C(18) C(19) 68(1) 1_555 1_555 1_555 yes Ir(2) C(18) C(23) 125(2) 1_555 1_555 1_555 yes C(17) C(18) C(19) 114(3) 1_555 1_555 1_555 yes C(17) C(18) C(23) 139(3) 1_555 1_555 1_555 yes C(19) C(18) C(23) 106(2) 1_555 1_555 1_555 yes Ir(2) C(19) C(15) 68(1) 1_555 1_555 1_555 yes Ir(2) C(19) C(18) 73(1) 1_555 1_555 1_555 yes Ir(2) C(19) C(24) 129(3) 1_555 1_555 1_555 yes C(15) C(19) C(18) 104(2) 1_555 1_555 1_555 yes C(15) C(19) C(24) 126(3) 1_555 1_555 1_555 yes C(18) C(19) C(24) 128(3) 1_555 1_555 1_555 yes C(15) C(20) H(24) 115(6) 1_555 1_555 1_555 no C(15) C(20) H(25) 112(6) 1_555 1_555 1_555 no C(15) C(20) H(26) 125(8) 1_555 1_555 1_555 no H(24) C(20) H(25) 92(6) 1_555 1_555 1_555 no H(24) C(20) H(26) 104(8) 1_555 1_555 1_555 no H(25) C(20) H(26) 101(7) 1_555 1_555 1_555 no C(16) C(21) H(27) 110(4) 1_555 1_555 1_555 no C(16) C(21) H(28) 110(4) 1_555 1_555 1_555 no C(16) C(21) H(29) 119(5) 1_555 1_555 1_555 no H(27) C(21) H(28) 98(4) 1_555 1_555 1_555 no H(27) C(21) H(29) 108(5) 1_555 1_555 1_555 no H(28) C(21) H(29) 107(5) 1_555 1_555 1_555 no C(17) C(22) H(30) 108(5) 1_555 1_555 1_555 no C(17) C(22) H(31) 115(5) 1_555 1_555 1_555 no C(17) C(22) H(32) 112(5) 1_555 1_555 1_555 no H(30) C(22) H(31) 106(6) 1_555 1_555 1_555 no H(30) C(22) H(32) 102(5) 1_555 1_555 1_555 no H(31) C(22) H(32) 110(6) 1_555 1_555 1_555 no C(18) C(23) H(33) 113(3) 1_555 1_555 1_555 no C(18) C(23) H(34) 114(4) 1_555 1_555 1_555 no C(18) C(23) H(35) 112(3) 1_555 1_555 1_555 no H(33) C(23) H(34) 105(4) 1_555 1_555 1_555 no H(33) C(23) H(35) 103(4) 1_555 1_555 1_555 no H(34) C(23) H(35) 105(4) 1_555 1_555 1_555 no C(19) C(24) H(36) 114(6) 1_555 1_555 1_555 no C(19) C(24) H(37) 112(5) 1_555 1_555 1_555 no C(19) C(24) H(38) 115(6) 1_555 1_555 1_555 no H(36) C(24) H(37) 102(6) 1_555 1_555 1_555 no H(36) C(24) H(38) 106(6) 1_555 1_555 1_555 no H(37) C(24) H(38) 104(6) 1_555 1_555 1_555 no Cl(5) C(25) Cl(6) 113(1) 1_555 1_555 1_555 yes Cl(5) C(25) H(39) 109(1) 1_555 1_555 1_555 no Cl(5) C(25) H(40) 110(2) 1_555 1_555 1_555 no Cl(6) C(25) H(39) 107(2) 1_555 1_555 1_555 no Cl(6) C(25) H(40) 107(1) 1_555 1_555 1_555 no H(39) C(25) H(40) 107(2) 1_555 1_555 1_555 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) C(11) S(2) 174.4(6) 1_555 1_555 1_555 1_555 yes Ir(1) S(1) C(14) C(13) -179(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(1) C(2) C(3) 60(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(1) C(2) C(7) -120(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(1) C(5) C(4) -61(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(1) C(5) C(10) 121(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(2) C(1) C(5) -63(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(2) C(1) C(6) 128(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(2) C(3) C(4) 61(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(2) C(3) C(8) -115(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(3) C(2) C(1) -59(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(3) C(2) C(7) 121(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(3) C(4) C(5) 58(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(3) C(4) C(9) -121(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(4) C(3) C(2) -59(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(4) C(3) C(8) 117(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(4) C(5) C(1) 59(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(4) C(5) C(10) -123(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(5) C(1) C(2) 64(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(5) C(1) C(6) -126(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(5) C(4) C(3) -60(1) 1_555 1_555 1_555 1_555 yes Ir(1) C(5) C(4) C(9) 120(1) 1_555 1_555 1_555 1_555 yes Ir(2) S(2) C(11) S(1) 177.6(6) 1_555 1_555 1_555 1_555 yes Ir(2) S(2) C(12) C(13) -175(1) 1_555 1_555 1_555 1_555 yes Ir(2) C(15) C(16) C(17) 65(2) 1_555 1_555 1_555 1_555 yes Ir(2) C(15) C(16) C(21) -104(6) 1_555 1_555 1_555 1_555 yes Ir(2) C(15) C(19) C(18) -65(1) 1_555 1_555 1_555 1_555 yes Ir(2) C(15) C(19) C(24) 123(4) 1_555 1_555 1_555 1_555 yes Ir(2) C(16) C(15) C(19) -64(1) 1_555 1_555 1_555 1_555 yes Ir(2) C(16) C(15) C(20) 124(4) 1_555 1_555 1_555 1_555 yes Ir(2) C(16) C(17) C(18) 59(2) 1_555 1_555 1_555 1_555 yes Ir(2) C(16) C(17) C(22) -121(4) 1_555 1_555 1_555 1_555 yes Ir(2) C(17) C(16) C(15) -60(2) 1_555 1_555 1_555 1_555 yes Ir(2) C(17) C(16) C(21) 115(2) 1_555 1_555 1_555 1_555 yes Ir(2) C(17) C(18) C(19) 57(2) 1_555 1_555 1_555 1_555 yes Ir(2) C(17) C(18) C(23) -127(4) 1_555 1_555 1_555 1_555 yes Ir(2) C(18) C(17) C(16) -56(2) 1_555 1_555 1_555 1_555 yes Ir(2) C(18) C(17) C(22) 123(3) 1_555 1_555 1_555 1_555 yes Ir(2) C(18) C(19) C(15) 61(1) 1_555 1_555 1_555 1_555 yes Ir(2) C(18) C(19) C(24) -127(4) 1_555 1_555 1_555 1_555 yes Ir(2) C(19) C(15) C(16) 64(1) 1_555 1_555 1_555 1_555 yes Ir(2) C(19) C(15) C(20) -126(5) 1_555 1_555 1_555 1_555 yes Ir(2) C(19) C(18) C(17) -60(2) 1_555 1_555 1_555 1_555 yes Ir(2) C(19) C(18) C(23) 122(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) S(1) C(11) 56.2(6) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) S(1) C(14) -49.3(7) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(1) C(2) 26(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(1) C(5) 148.7(8) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(1) C(6) -96(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(2) C(1) -162.7(9) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(2) C(3) 84(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(2) C(7) -36(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(3) C(2) -102(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(3) C(4) 131(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(3) C(8) 14(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(4) C(3) -57(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(4) C(5) -175.6(9) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(4) C(9) 74(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) C(1) -100(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) C(4) 11(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) C(10) 137(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) S(1) C(11) 145.9(6) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) S(1) C(14) 40.3(7) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(1) C(2) -153.2(9) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(1) C(5) -30(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(1) C(6) 84(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(2) C(1) 71(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(2) C(3) -41(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(2) C(7) -161(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(3) C(2) 163.7(9) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(3) C(4) 37(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(3) C(8) -79(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(4) C(3) -149(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(4) C(5) 92(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(4) C(9) -16(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(5) C(1) 157.3(8) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(5) C(4) -91.1(10) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(5) C(10) 35(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) S(2) C(11) -54.0(6) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) S(2) C(12) 51.5(7) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(15) C(16) 95(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(15) C(19) -159(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(15) C(20) -24(4) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(16) C(15) -92(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(16) C(17) 146(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(16) C(21) 58(2) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(17) C(16) -42(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(17) C(18) -166(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(17) C(22) 87(3) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(18) C(17) 29(3) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(18) C(19) -95(2) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(18) C(23) 169(2) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(19) C(15) 31(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(19) C(18) 145(1) 1_555 1_555 1_555 1_555 yes Cl(3) Ir(2) C(19) C(24) -88(4) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) S(2) C(11) 32.7(6) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) S(2) C(12) 138.2(7) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(15) C(16) -7(2) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(15) C(19) 97(2) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(15) C(20) -126(4) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(16) C(15) 176(1) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(16) C(17) 55(1) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(16) C(21) -32(2) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(17) C(16) -130(1) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(17) C(18) 106(2) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(17) C(22) 0(3) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(18) C(17) -77(1) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(18) C(19) 157(1) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(18) C(23) 62(2) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(19) C(15) -144(1) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(19) C(18) -31(2) 1_555 1_555 1_555 1_555 yes Cl(4) Ir(2) C(19) C(24) 94(4) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(1) C(2) 118.3(10) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(1) C(5) -119.2(9) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(1) C(6) -4(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(2) C(1) -68(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(2) C(3) 178.7(10) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(2) C(7) 58(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(3) C(2) -2(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(3) C(4) -128(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(3) C(8) 114(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(4) C(3) 117(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(4) C(5) 0(1) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(4) C(9) -109(2) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(5) C(1) 68.3(9) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(5) C(4) 180.0(9) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(5) C(10) -53(2) 1_555 1_555 1_555 1_555 yes S(1) C(11) S(2) C(12) 66(1) 1_555 1_555 1_555 1_555 yes S(1) C(14) C(13) C(12) -66(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(15) C(16) -171(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(15) C(19) -66(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(15) C(20) 69(4) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(16) C(15) 19(2) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(16) C(17) -100(2) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(16) C(21) 170(2) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(17) C(16) 137(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(17) C(18) 13(2) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(17) C(22) -91(3) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(18) C(17) -171(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(18) C(19) 64(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(18) C(23) -31(3) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(19) C(15) 123(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(19) C(18) -123(1) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(19) C(24) 2(4) 1_555 1_555 1_555 1_555 yes S(2) C(11) S(1) C(14) -70(1) 1_555 1_555 1_555 1_555 yes S(2) C(12) C(13) C(14) 63(2) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) S(1) C(11) -82.9(8) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) S(1) C(14) 171.5(8) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(2) C(3) -112(1) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(2) C(7) 126(2) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(3) C(2) 40(1) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(3) C(4) -86(1) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(3) C(8) 156(2) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(4) C(3) 77(1) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(4) C(5) -40(1) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(4) C(9) -150(2) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(5) C(4) 111(1) 1_555 1_555 1_555 1_555 yes C(1) Ir(1) C(5) C(10) -122(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ir(1) C(3) 112(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ir(1) C(4) 82(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ir(1) C(5) 36(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 2(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(8) -174(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ir(1) C(2) -34.7(9) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ir(1) C(3) -78(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ir(1) C(4) -111(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) 0(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(9) 180.0 1_555 1_555 1_555 1_555 yes C(2) Ir(1) S(1) C(11) -47.4(8) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) S(1) C(14) -152.9(8) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(1) C(5) 122(1) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(1) C(6) -122(2) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(3) C(4) -126(1) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(3) C(8) 116(2) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(4) C(3) 34(1) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(4) C(5) -83(1) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(4) C(9) 167(2) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(5) C(4) 76(1) 1_555 1_555 1_555 1_555 yes C(2) Ir(1) C(5) C(10) -156(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ir(1) C(3) -41(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ir(1) C(4) -79(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ir(1) C(5) -122(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 2(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(10) -174(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ir(1) C(4) 126(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ir(1) C(5) 85(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -1(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) 178(2) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) S(1) C(11) -45(1) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) S(1) C(14) -151(1) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) C(1) C(5) 81(1) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) C(1) C(6) -163(2) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) C(2) C(7) -120(2) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) C(4) C(5) -118(1) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) C(4) C(9) 132(2) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) C(5) C(4) 33(1) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) C(5) C(10) 159(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ir(1) C(4) -30(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ir(1) C(5) -76(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) -2(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -171(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ir(1) C(5) 118(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) 176(2) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) S(1) C(11) -119(1) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) S(1) C(14) 134(1) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) C(1) C(5) 43.3(10) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) C(1) C(6) 158(2) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) C(2) C(7) -150(2) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) C(3) C(8) -116(2) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) C(5) C(10) 126(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ir(1) C(5) -41(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) -176(2) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(6) 171(2) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) S(1) C(11) -119.9(8) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) S(1) C(14) 134.6(9) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) C(1) C(6) 115(2) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) C(2) C(7) 162(1) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) C(3) C(8) -158(2) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) C(4) C(9) -109(2) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(7) 176(2) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 175(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) 7(3) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(5) C(10) -5(3) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) 6(3) 1_555 1_555 1_555 1_555 yes C(8) C(3) C(4) C(9) -4(3) 1_555 1_555 1_555 1_555 yes C(9) C(4) C(5) C(10) -3(3) 1_555 1_555 1_555 1_555 yes C(11) S(1) C(14) C(13) 66(1) 1_555 1_555 1_555 1_555 yes C(11) S(2) Ir(2) C(15) -153(1) 1_555 1_555 1_555 1_555 yes C(11) S(2) Ir(2) C(16) -168(2) 1_555 1_555 1_555 1_555 yes C(11) S(2) Ir(2) C(17) 125(1) 1_555 1_555 1_555 1_555 yes C(11) S(2) Ir(2) C(18) 133(1) 1_555 1_555 1_555 1_555 yes C(11) S(2) Ir(2) C(19) 167.5(9) 1_555 1_555 1_555 1_555 yes C(11) S(2) C(12) C(13) -60(1) 1_555 1_555 1_555 1_555 yes C(12) S(2) Ir(2) C(15) -48(1) 1_555 1_555 1_555 1_555 yes C(12) S(2) Ir(2) C(16) -63(2) 1_555 1_555 1_555 1_555 yes C(12) S(2) Ir(2) C(17) -128(1) 1_555 1_555 1_555 1_555 yes C(12) S(2) Ir(2) C(18) -120(1) 1_555 1_555 1_555 1_555 yes C(12) S(2) Ir(2) C(19) -87.0(9) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(16) C(17) -120(2) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(16) C(21) 150(3) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(17) C(16) 40(1) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(17) C(18) -83(2) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(17) C(22) 170(3) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(18) C(17) 81(2) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(18) C(19) -43(1) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(18) C(23) -138(3) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(19) C(18) 113(2) 1_555 1_555 1_555 1_555 yes C(15) Ir(2) C(19) C(24) -120(4) 1_555 1_555 1_555 1_555 yes C(15) C(16) Ir(2) C(17) 120(2) 1_555 1_555 1_555 1_555 yes C(15) C(16) Ir(2) C(18) 88(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) Ir(2) C(19) 46(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -1(3) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(22) 178(4) 1_555 1_555 1_555 1_555 yes C(15) C(19) Ir(2) C(16) -46(1) 1_555 1_555 1_555 1_555 yes C(15) C(19) Ir(2) C(17) -83(1) 1_555 1_555 1_555 1_555 yes C(15) C(19) Ir(2) C(18) -113(2) 1_555 1_555 1_555 1_555 yes C(15) C(19) C(18) C(17) 0(3) 1_555 1_555 1_555 1_555 yes C(15) C(19) C(18) C(23) -176(2) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(15) C(19) 105(1) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(15) C(20) -119(4) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(17) C(18) -123(2) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(17) C(22) 130(4) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(18) C(17) 32(1) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(18) C(19) -91(1) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(18) C(23) 173(3) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(19) C(18) 67(1) 1_555 1_555 1_555 1_555 yes C(16) Ir(2) C(19) C(24) -166(4) 1_555 1_555 1_555 1_555 yes C(16) C(15) Ir(2) C(17) -31(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) Ir(2) C(18) -66(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) Ir(2) C(19) -105(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(19) C(18) -1(2) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(19) C(24) -172(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) Ir(2) C(18) 123(2) 1_555 1_555 1_555 1_555 yes C(16) C(17) Ir(2) C(19) 88(1) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 0(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(23) 175(4) 1_555 1_555 1_555 1_555 yes C(17) Ir(2) C(15) C(19) 73(1) 1_555 1_555 1_555 1_555 yes C(17) Ir(2) C(15) C(20) -150(4) 1_555 1_555 1_555 1_555 yes C(17) Ir(2) C(16) C(21) -88(3) 1_555 1_555 1_555 1_555 yes C(17) Ir(2) C(18) C(19) -124(2) 1_555 1_555 1_555 1_555 yes C(17) Ir(2) C(18) C(23) 140(4) 1_555 1_555 1_555 1_555 yes C(17) Ir(2) C(19) C(18) 30(1) 1_555 1_555 1_555 1_555 yes C(17) Ir(2) C(19) C(24) 156(4) 1_555 1_555 1_555 1_555 yes C(17) C(16) Ir(2) C(18) -31(1) 1_555 1_555 1_555 1_555 yes C(17) C(16) Ir(2) C(19) -74(1) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(15) C(19) 1(2) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(15) C(20) -169(4) 1_555 1_555 1_555 1_555 yes C(17) C(18) Ir(2) C(19) 124(2) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(24) 171(4) 1_555 1_555 1_555 1_555 yes C(18) Ir(2) C(15) C(19) 38(1) 1_555 1_555 1_555 1_555 yes C(18) Ir(2) C(15) C(20) 173(4) 1_555 1_555 1_555 1_555 yes C(18) Ir(2) C(16) C(21) -120(3) 1_555 1_555 1_555 1_555 yes C(18) Ir(2) C(17) C(22) -105(4) 1_555 1_555 1_555 1_555 yes C(18) Ir(2) C(19) C(24) 126(4) 1_555 1_555 1_555 1_555 yes C(18) C(17) Ir(2) C(19) -35(2) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(16) C(21) 174(3) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(15) C(20) 167(5) 1_555 1_555 1_555 1_555 yes C(19) Ir(2) C(15) C(20) 135(4) 1_555 1_555 1_555 1_555 yes C(19) Ir(2) C(16) C(21) -162(3) 1_555 1_555 1_555 1_555 yes C(19) Ir(2) C(17) C(22) -140(3) 1_555 1_555 1_555 1_555 yes C(19) Ir(2) C(18) C(23) -95(3) 1_555 1_555 1_555 1_555 yes C(19) C(15) C(16) C(21) -168(6) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) -179(3) 1_555 1_555 1_555 1_555 yes C(20) C(15) C(16) C(21) 20(8) 1_555 1_555 1_555 1_555 yes C(20) C(15) C(19) C(24) -3(7) 1_555 1_555 1_555 1_555 yes C(21) C(16) C(17) C(22) -6(5) 1_555 1_555 1_555 1_555 yes C(22) C(17) C(18) C(23) -4(6) 1_555 1_555 1_555 1_555 yes C(23) C(18) C(19) C(24) -5(5) 1_555 1_555 1_555 1_555 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(3) C(20) 3.37(8) 1_555 2_555 ? Cl(3) C(21) 3.41(6) 1_555 2_455 ? Cl(4) C(25) 3.52(3) 1_555 1_454 ? Cl(5) C(6) 3.50(3) 1_555 1_656 ? Cl(5) C(23) 3.50(5) 1_555 1_656 ? C(20) C(22) 3.6(1) 1_555 2_454 ? C(21) C(21) 3.0(1) 1_555 2_455 ? #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_e _database_code_CSD 211815 _audit_creation_date 'Fri Nov 23 15:24:36 2001' _audit_creation_method 'by teXsan' _audit_update_record ? _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C26 H42 Cl8 Ir S2 Rh ' _chemical_formula_moiety ? _chemical_formula_weight 997.49 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 14.086(3) _cell_length_b 9.253(3) _cell_length_c 15.513(2) _cell_angle_alpha 90 _cell_angle_beta 115.36(1) _cell_angle_gamma 90 _cell_volume 1827.1(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.3 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 300.2 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour brown _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.813 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 4.814 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.437 _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 AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 3584 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9988 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9988 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 24.99 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3423 _reflns_number_gt 2794 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.1491 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2794 _refine_ls_number_parameters 303 _refine_ls_goodness_of_fit_ref 1.244 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0483 _refine_diff_density_max 4.13 _refine_diff_density_min -2.36 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Crys. A39, 876-881. 0 Friedel Pairs' _refine_ls_abs_structure_Flack -0.1(1) 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) ; 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) ; Rh Rh -1.118 0.919 ;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) ; #------------------------------------------------------------------------------ # 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 0.3462 0.2850 0.1832 0.0342 Uiso 0.50 d P . . Ir(2) Ir 0.7712 0.7129 0.3468 0.0390 Uiso 0.50 d P . . Rh(1) Rh 0.34616(7) 0.285(4) 0.18322(5) 0.0342(3) Uiso 0.50 d P . . Rh(2) Rh 0.77116(8) 0.713(4) 0.34675(6) 0.0390(3) Uiso 0.50 d P . . Cl(1) Cl 0.4816(5) 0.136(4) 0.2969(4) 0.072(2) Uani 1.00 d . . . Cl(2) Cl 0.2452(4) 0.252(4) 0.2737(3) 0.065(2) Uani 1.00 d . . . Cl(3) Cl 0.8091(5) 0.459(4) 0.3791(4) 0.062(2) Uani 1.00 d . . . Cl(4) Cl 0.6828(4) 0.671(4) 0.1759(3) 0.067(2) Uani 1.00 d . . . Cl(5) Cl 1.0103(7) 0.498(4) 0.2141(6) 0.111(2) Uiso 1.00 d . . . Cl(6) Cl 0.867(1) 0.266(5) 0.1308(9) 0.187(5) Uiso 1.00 d . . . Cl(7) Cl 0.8241(9) 0.266(5) 0.8184(8) 0.153(4) Uiso 1.00 d . . . Cl(8) Cl 0.7363(8) 0.297(4) 0.6175(7) 0.139(3) Uiso 1.00 d . . . S(1) S 0.4177(4) 0.491(4) 0.2785(3) 0.050(1) Uani 1.00 d . . . S(2) S 0.6056(4) 0.678(4) 0.3478(4) 0.054(2) Uani 1.00 d . . . C(1) C 0.322(2) 0.388(5) 0.050(1) 0.056(5) Uani 1.00 d . . . C(2) C 0.224(2) 0.355(5) 0.049(1) 0.054(5) Uani 1.00 d . . . C(3) C 0.225(2) 0.195(6) 0.053(2) 0.073(5) Uani 1.00 d . . . C(4) C 0.326(2) 0.139(5) 0.066(1) 0.063(6) Uani 1.00 d . . . C(5) C 0.386(2) 0.269(5) 0.065(1) 0.059(5) Uani 1.00 d . . . C(6) C 0.355(2) 0.539(6) 0.040(2) 0.098(9) Uani 1.00 d . . . C(7) C 0.132(2) 0.450(6) 0.030(2) 0.090(9) Uani 1.00 d . . . C(8) C 0.138(2) 0.107(6) 0.043(2) 0.11(1) Uani 1.00 d . . . C(9) C 0.365(3) -0.012(6) 0.071(2) 0.09(1) Uani 1.00 d . . . C(10) C 0.498(2) 0.270(5) 0.075(2) 0.087(9) Uani 1.00 d . . . C(11) C 0.550(1) 0.522(5) 0.283(1) 0.050(5) Uani 1.00 d . . . C(12) C 0.464(2) 0.451(5) 0.405(1) 0.068(6) Uani 1.00 d . . . C(13) C 0.523(2) 0.573(5) 0.468(2) 0.078(8) Uani 1.00 d . . . C(14) C 0.628(2) 0.611(5) 0.467(1) 0.062(6) Uani 1.00 d . . . C(15) C 0.802(2) 0.941(5) 0.345(1) 0.056(5) Uani 1.00 d . . . C(16) C 0.886(1) 0.864(5) 0.338(1) 0.051(5) Uani 1.00 d . . . C(17) C 0.937(1) 0.779(5) 0.416(1) 0.046(4) Uani 1.00 d . . . C(18) C 0.885(1) 0.800(5) 0.482(1) 0.057(5) Uani 1.00 d . . . C(19) C 0.802(2) 0.903(5) 0.437(1) 0.057(6) Uani 1.00 d . . . C(20) C 0.730(2) 1.053(5) 0.276(2) 0.072(7) Uani 1.00 d . . . C(21) C 0.917(2) 0.875(5) 0.256(2) 0.065(7) Uani 1.00 d . . . C(22) C 1.027(1) 0.681(5) 0.438(1) 0.054(6) Uani 1.00 d . . . C(23) C 0.916(2) 0.731(6) 0.575(1) 0.079(8) Uani 1.00 d . . . C(24) C 0.736(2) 0.968(5) 0.477(2) 0.072(8) Uani 1.00 d . . . C(25) C 0.878(3) 0.431(6) 0.186(2) 0.100(8) Uiso 1.00 d . . . C(26) C 0.730(3) 0.349(6) 0.719(2) 0.119(10) Uiso 1.00 d . . . H(1) H 0.1168 0.1310 0.0920 0.0760 Uiso 1.00 calc . . . H(2) H 0.0802 0.1268 -0.0176 0.0760 Uiso 1.00 calc . . . H(3) H 0.1562 0.0094 0.0465 0.0760 Uiso 1.00 calc . . . H(4) H 0.1523 0.5263 0.0763 0.0760 Uiso 1.00 calc . . . H(5) H 0.1089 0.4926 -0.0318 0.0760 Uiso 1.00 calc . . . H(6) H 0.0774 0.3961 0.0335 0.0760 Uiso 1.00 calc . . . H(7) H 0.4234 0.5385 0.0416 0.0760 Uiso 1.00 calc . . . H(8) H 0.3068 0.5800 -0.0190 0.0760 Uiso 1.00 calc . . . H(9) H 0.3563 0.5983 0.0910 0.0760 Uiso 1.00 calc . . . H(10) H 0.5437 0.2261 0.1336 0.0760 Uiso 1.00 calc . . . H(11) H 0.5019 0.2199 0.0234 0.0760 Uiso 1.00 calc . . . H(12) H 0.5209 0.3681 0.0749 0.0760 Uiso 1.00 calc . . . H(13) H 0.3117 -0.0757 0.0692 0.0760 Uiso 1.00 calc . . . H(14) H 0.3792 -0.0283 0.0171 0.0760 Uiso 1.00 calc . . . H(15) H 0.4264 -0.0238 0.1276 0.0760 Uiso 1.00 calc . . . H(16) H 0.5353 0.5517 0.5311 0.0760 Uiso 1.00 calc . . . H(17) H 0.4791 0.6581 0.4472 0.0760 Uiso 1.00 calc . . . H(18) H 0.6715 0.5286 0.4820 0.0760 Uiso 1.00 calc . . . H(19) H 0.6624 0.6852 0.5133 0.0760 Uiso 1.00 calc . . . H(20) H 0.5940 0.4430 0.3116 0.0760 Uiso 1.00 calc . . . H(21) H 0.5437 0.5347 0.2192 0.0760 Uiso 1.00 calc . . . H(22) H 0.4048 0.4308 0.4178 0.0760 Uiso 1.00 calc . . . H(23) H 0.5088 0.3702 0.4207 0.0760 Uiso 1.00 calc . . . H(24) H 0.8677 0.4231 0.2423 0.0760 Uiso 1.00 calc . . . H(25) H 0.8265 0.4990 0.1438 0.0760 Uiso 1.00 calc . . . H(26) H 0.6619 0.3258 0.7144 0.0760 Uiso 1.00 calc . . . H(27) H 0.7390 0.4518 0.7255 0.0760 Uiso 1.00 calc . . . H(28) H 0.7442 1.1466 0.3062 0.0760 Uiso 1.00 calc . . . H(29) H 0.7410 1.0570 0.2204 0.0760 Uiso 1.00 calc . . . H(30) H 0.6585 1.0293 0.2602 0.0760 Uiso 1.00 calc . . . H(31) H 0.9853 0.9148 0.2780 0.0760 Uiso 1.00 calc . . . H(32) H 0.9142 0.7833 0.2292 0.0760 Uiso 1.00 calc . . . H(33) H 0.8683 0.9385 0.2081 0.0760 Uiso 1.00 calc . . . H(34) H 1.0070 0.5863 0.4458 0.0760 Uiso 1.00 calc . . . H(35) H 1.0487 0.6840 0.3883 0.0760 Uiso 1.00 calc . . . H(36) H 1.0837 0.7119 0.4963 0.0760 Uiso 1.00 calc . . . H(37) H 0.8608 0.6741 0.5735 0.0760 Uiso 1.00 calc . . . H(38) H 0.9769 0.6746 0.5884 0.0760 Uiso 1.00 calc . . . H(39) H 0.9325 0.8049 0.6224 0.0760 Uiso 1.00 calc . . . H(40) H 0.7499 1.0703 0.4859 0.0760 Uiso 1.00 calc . . . H(41) H 0.6641 0.9546 0.4353 0.0760 Uiso 1.00 calc . . . H(42) H 0.7504 0.9264 0.5374 0.0760 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 Cl(1) 0.072(4) 0.091(4) 0.052(3) 0.030(4) 0.027(3) 0.012(3) Cl(2) 0.059(3) 0.086(5) 0.058(3) -0.015(3) 0.034(3) -0.009(3) Cl(3) 0.076(4) 0.042(3) 0.066(3) 0.005(3) 0.031(3) 0.010(3) Cl(4) 0.061(3) 0.095(5) 0.034(2) -0.009(3) 0.011(2) 0.002(2) S(1) 0.045(3) 0.067(3) 0.043(2) -0.010(3) 0.022(2) -0.012(2) S(2) 0.054(3) 0.060(3) 0.051(3) -0.014(3) 0.024(2) -0.014(2) C(1) 0.039(9) 0.10(1) 0.028(9) 0.011(8) 0.016(8) -0.01(1) C(2) 0.048(9) 0.09(1) 0.027(8) -0.024(9) 0.016(9) 0.005(10) C(3) 0.06(1) 0.09(1) 0.06(1) -0.012(10) 0.01(1) 0.00(1) C(4) 0.08(1) 0.07(1) 0.031(9) 0.022(10) 0.02(1) 0.00(1) C(5) 0.065(10) 0.09(1) 0.027(8) 0.015(8) 0.022(9) 0.000(10) C(6) 0.07(2) 0.13(2) 0.06(1) -0.03(2) 0.00(1) 0.06(2) C(7) 0.06(2) 0.15(3) 0.05(1) 0.04(2) 0.01(1) 0.00(2) C(8) 0.08(2) 0.12(2) 0.15(3) -0.07(2) 0.06(2) -0.09(2) C(9) 0.12(3) 0.06(1) 0.12(2) 0.00(1) 0.07(2) -0.03(2) C(10) 0.07(1) 0.13(3) 0.08(2) 0.02(2) 0.06(1) 0.01(2) C(11) 0.048(8) 0.07(1) 0.036(9) -0.021(10) 0.020(9) -0.016(8) C(12) 0.06(1) 0.11(2) 0.040(5) -0.04(1) 0.026(9) -0.021(9) C(13) 0.09(2) 0.09(2) 0.08(1) -0.04(1) 0.06(1) -0.04(1) C(14) 0.07(1) 0.06(1) 0.048(8) 0.01(1) 0.03(1) -0.011(8) C(15) 0.04(1) 0.07(1) 0.048(9) -0.006(9) 0.008(8) -0.021(8) C(16) 0.033(9) 0.032(9) 0.08(1) -0.014(7) 0.015(8) 0.005(8) C(17) 0.025(8) 0.048(10) 0.056(8) -0.022(6) 0.010(7) -0.007(8) C(18) 0.027(9) 0.08(1) 0.048(8) -0.021(9) 0.000(7) -0.018(9) C(19) 0.05(1) 0.06(1) 0.06(1) -0.012(8) 0.023(9) 0.001(9) C(20) 0.07(2) 0.06(1) 0.07(1) -0.01(1) 0.02(1) 0.01(1) C(21) 0.08(2) 0.05(1) 0.08(1) -0.02(1) 0.05(1) 0.01(1) C(22) 0.032(9) 0.06(1) 0.05(1) -0.004(8) 0.006(9) -0.022(10) C(23) 0.07(2) 0.11(2) 0.05(1) -0.01(2) 0.03(1) 0.00(1) C(24) 0.05(1) 0.07(2) 0.10(2) -0.01(1) 0.05(1) -0.04(1) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _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) 2.40(3) . . yes Ir(1) Cl(2) 2.407(8) . . yes Ir(1) S(1) 2.36(4) . . yes Ir(1) C(1) 2.17(3) . . yes Ir(1) C(2) 2.16(3) . . yes Ir(1) C(3) 2.18(3) . . yes Ir(1) C(4) 2.19(4) . . yes Ir(1) C(5) 2.14(2) . . yes Ir(2) Cl(3) 2.42(4) . . yes Ir(2) Cl(4) 2.428(9) . . yes Ir(2) S(2) 2.362(8) . . yes Ir(2) C(15) 2.16(5) . . yes Ir(2) C(16) 2.19(3) . . yes Ir(2) C(17) 2.20(2) . . yes Ir(2) C(18) 2.18(3) . . yes Ir(2) C(19) 2.18(4) . . yes Rh(1) Cl(1) 2.405(6) . . yes Rh(1) Cl(2) 2.407(5) . . yes Rh(1) S(1) 2.359(6) . . yes Rh(1) C(1) 2.17(2) . . yes Rh(1) C(2) 2.16(2) . . yes Rh(1) C(3) 2.18(3) . . yes Rh(1) C(4) 2.19(2) . . yes Rh(1) C(5) 2.14(2) . . yes Rh(2) Cl(3) 2.418(6) . . yes Rh(2) Cl(4) 2.428(5) . . yes Rh(2) S(2) 2.362(6) . . yes Rh(2) C(15) 2.16(3) . . yes Rh(2) C(16) 2.19(2) . . yes Rh(2) C(17) 2.20(2) . . yes Rh(2) C(18) 2.18(2) . . yes Rh(2) C(19) 2.18(2) . . yes Cl(5) C(25) 1.83(4) . . yes Cl(6) C(25) 1.73(4) . . yes Cl(7) C(26) 1.72(4) . . yes Cl(8) C(26) 1.68(4) . . yes S(1) C(11) 1.87(2) . . yes S(1) C(12) 1.83(2) . . yes S(2) C(11) 1.74(2) . . yes S(2) C(14) 1.84(2) . . yes C(1) C(2) 1.41(3) . . yes C(1) C(5) 1.38(4) . . yes C(1) C(6) 1.50(4) . . yes C(2) C(3) 1.49(4) . . yes C(2) C(7) 1.48(4) . . yes C(3) C(4) 1.44(4) . . yes C(3) C(8) 1.43(4) . . yes C(4) C(5) 1.47(4) . . yes C(4) C(9) 1.49(4) . . yes C(5) C(10) 1.52(3) . . yes C(12) C(13) 1.49(4) . . yes C(13) C(14) 1.53(4) . . yes C(15) C(16) 1.43(3) . . yes C(15) C(19) 1.47(3) . . yes C(15) C(20) 1.52(4) . . yes C(16) C(17) 1.36(3) . . yes C(16) C(21) 1.51(3) . . yes C(17) C(18) 1.51(3) . . yes C(17) C(22) 1.48(3) . . yes C(18) C(19) 1.44(3) . . yes C(18) C(23) 1.45(3) . . yes C(19) C(24) 1.45(3) . . 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) Cl(2) 89.0(8) . . 0_555 yes Cl(1) Ir(1) S(1) 90.8(3) . . 0_555 yes Cl(1) Ir(1) C(1) 134.6(7) . . 0_555 yes Cl(1) Ir(1) C(2) 159(1) . . 0_555 yes Cl(1) Ir(1) C(3) 121(2) . . 0_555 yes Cl(1) Ir(1) C(4) 91(1) . . 0_555 yes Cl(1) Ir(1) C(5) 99(1) . . 0_555 yes Cl(2) Ir(1) S(1) 86.4(7) . . 0_555 yes Cl(2) Ir(1) C(1) 136(1) . . 0_555 yes Cl(2) Ir(1) C(2) 100.2(6) . . 0_555 yes Cl(2) Ir(1) C(3) 94.1(10) . . 0_555 yes Cl(2) Ir(1) C(4) 120(1) . . 0_555 yes Cl(2) Ir(1) C(5) 158(1) . . 0_555 yes S(1) Ir(1) C(1) 95(1) . . 0_555 yes S(1) Ir(1) C(2) 108(1) . . 0_555 yes S(1) Ir(1) C(3) 147(1) . . 0_555 yes S(1) Ir(1) C(4) 152(1) . . 0_555 yes S(1) Ir(1) C(5) 113(1) . . 0_555 yes C(1) Ir(1) C(2) 38.0(9) . . 0_555 yes C(1) Ir(1) C(3) 62(1) . . 0_555 yes C(1) Ir(1) C(4) 64(1) . . 0_555 yes C(1) Ir(1) C(5) 37.2(9) . . 0_555 yes C(2) Ir(1) C(3) 40(1) . . 0_555 yes C(2) Ir(1) C(4) 67(1) . . 0_555 yes C(2) Ir(1) C(5) 65.5(9) . . 0_555 yes C(3) Ir(1) C(4) 38(1) . . 0_555 yes C(3) Ir(1) C(5) 64(1) . . 0_555 yes C(4) Ir(1) C(5) 39(1) . . 0_555 yes Cl(3) Ir(2) Cl(4) 92(1) . . 0_555 yes Cl(3) Ir(2) S(2) 89(1) . . 0_555 yes Cl(3) Ir(2) C(15) 158.0(6) . . 0_555 yes Cl(3) Ir(2) C(16) 122.0(10) . . 0_555 yes Cl(3) Ir(2) C(17) 94(1) . . 0_555 yes Cl(3) Ir(2) C(18) 98(1) . . 0_555 yes Cl(3) Ir(2) C(19) 133.4(8) . . 0_555 yes Cl(4) Ir(2) S(2) 86.5(4) . . 0_555 yes Cl(4) Ir(2) C(15) 98(1) . . 0_555 yes Cl(4) Ir(2) C(16) 94.5(8) . . 0_555 yes Cl(4) Ir(2) C(17) 121.1(6) . . 0_555 yes Cl(4) Ir(2) C(18) 158(1) . . 0_555 yes Cl(4) Ir(2) C(19) 134(1) . . 0_555 yes S(2) Ir(2) C(15) 109(1) . . 0_555 yes S(2) Ir(2) C(16) 148(2) . . 0_555 yes S(2) Ir(2) C(17) 151.8(8) . . 0_555 yes S(2) Ir(2) C(18) 111.6(7) . . 0_555 yes S(2) Ir(2) C(19) 91.7(10) . . 0_555 yes C(15) Ir(2) C(16) 38(1) . . 0_555 yes C(15) Ir(2) C(17) 63(1) . . 0_555 yes C(15) Ir(2) C(18) 65(1) . . 0_555 yes C(15) Ir(2) C(19) 39(1) . . 0_555 yes C(16) Ir(2) C(17) 36.1(9) . . 0_555 yes C(16) Ir(2) C(18) 64(1) . . 0_555 yes C(16) Ir(2) C(19) 65(1) . . 0_555 yes C(17) Ir(2) C(18) 40.3(8) . . 0_555 yes C(17) Ir(2) C(19) 65(1) . . 0_555 yes C(18) Ir(2) C(19) 38(1) . . 0_555 yes Cl(1) Rh(1) Cl(2) 89.0(2) . . 0_555 yes Cl(1) Rh(1) S(1) 90.8(3) . . 0_555 yes Cl(1) Rh(1) C(1) 134.6(6) . . 0_555 yes Cl(1) Rh(1) C(2) 159.3(8) . . 0_555 yes Cl(1) Rh(1) C(3) 121.3(9) . . 0_555 yes Cl(1) Rh(1) C(4) 91.9(7) . . 0_555 yes Cl(1) Rh(1) C(5) 99.9(7) . . 0_555 yes Cl(2) Rh(1) S(1) 86.4(2) . . 0_555 yes Cl(2) Rh(1) C(1) 136.3(6) . . 0_555 yes Cl(2) Rh(1) C(2) 100.2(6) . . 0_555 yes Cl(2) Rh(1) C(3) 94.1(8) . . 0_555 yes Cl(2) Rh(1) C(4) 120.7(8) . . 0_555 yes Cl(2) Rh(1) C(5) 158.2(7) . . 0_555 yes S(1) Rh(1) C(1) 95.2(7) . . 0_555 yes S(1) Rh(1) C(2) 108.1(8) . . 0_555 yes S(1) Rh(1) C(3) 147.9(9) . . 0_555 yes S(1) Rh(1) C(4) 152.9(8) . . 0_555 yes S(1) Rh(1) C(5) 113.2(8) . . 0_555 yes C(1) Rh(1) C(2) 38.0(8) . . 0_555 yes C(1) Rh(1) C(3) 62(1) . . 0_555 yes C(1) Rh(1) C(4) 64(1) . . 0_555 yes C(1) Rh(1) C(5) 37.2(9) . . 0_555 yes C(2) Rh(1) C(3) 40(1) . . 0_555 yes C(2) Rh(1) C(4) 67.5(10) . . 0_555 yes C(2) Rh(1) C(5) 65.5(9) . . 0_555 yes C(3) Rh(1) C(4) 38(1) . . 0_555 yes C(3) Rh(1) C(5) 64(1) . . 0_555 yes C(4) Rh(1) C(5) 39(1) . . 0_555 yes Cl(3) Rh(2) Cl(4) 92.1(2) . . 0_555 yes Cl(3) Rh(2) S(2) 89.7(2) . . 0_555 yes Cl(3) Rh(2) C(15) 158.0(6) . . 0_555 yes Cl(3) Rh(2) C(16) 122.0(6) . . 0_555 yes Cl(3) Rh(2) C(17) 94.3(7) . . 0_555 yes Cl(3) Rh(2) C(18) 98.8(8) . . 0_555 yes Cl(3) Rh(2) C(19) 133.4(6) . . 0_555 yes Cl(4) Rh(2) S(2) 86.5(2) . . 0_555 yes Cl(4) Rh(2) C(15) 98.9(6) . . 0_555 yes Cl(4) Rh(2) C(16) 94.5(6) . . 0_555 yes Cl(4) Rh(2) C(17) 121.1(5) . . 0_555 yes Cl(4) Rh(2) C(18) 158.7(7) . . 0_555 yes Cl(4) Rh(2) C(19) 134.5(6) . . 0_555 yes S(2) Rh(2) C(15) 109.8(7) . . 0_555 yes S(2) Rh(2) C(16) 148.1(6) . . 0_555 yes S(2) Rh(2) C(17) 151.8(6) . . 0_555 yes S(2) Rh(2) C(18) 111.6(6) . . 0_555 yes S(2) Rh(2) C(19) 91.7(6) . . 0_555 yes C(15) Rh(2) C(16) 38.5(8) . . 0_555 yes C(15) Rh(2) C(17) 63.6(9) . . 0_555 yes C(15) Rh(2) C(18) 65.2(10) . . 0_555 yes C(15) Rh(2) C(19) 39.8(8) . . 0_555 yes C(16) Rh(2) C(17) 36.1(8) . . 0_555 yes C(16) Rh(2) C(18) 64.3(9) . . 0_555 yes C(16) Rh(2) C(19) 65.1(9) . . 0_555 yes C(17) Rh(2) C(18) 40.3(8) . . 0_555 yes C(17) Rh(2) C(19) 65.5(9) . . 0_555 yes C(18) Rh(2) C(19) 38.6(10) . . 0_555 yes Ir(1) S(1) C(11) 107.4(7) . . 0_555 yes Ir(1) S(1) C(12) 111(1) . . 0_555 yes C(11) S(1) C(12) 96.1(9) . . 0_555 yes Ir(2) S(2) C(11) 107(1) . . 0_555 yes Ir(2) S(2) C(14) 107.8(9) . . 0_555 yes C(11) S(2) C(14) 98(1) . . 0_555 yes Ir(1) C(1) C(2) 70(1) . . 0_555 yes Ir(1) C(1) C(5) 70(1) . . 0_555 yes Ir(1) C(1) C(6) 125(1) . . 0_555 yes C(2) C(1) C(5) 113(2) . . 0_555 yes C(2) C(1) C(6) 122(2) . . 0_555 yes C(5) C(1) C(6) 123(2) . . 0_555 yes Ir(1) C(2) C(1) 71(1) . . 0_555 yes Ir(1) C(2) C(3) 70(1) . . 0_555 yes Ir(1) C(2) C(7) 129(1) . . 0_555 yes C(1) C(2) C(3) 102(2) . . 0_555 yes C(1) C(2) C(7) 130(2) . . 0_555 yes C(3) C(2) C(7) 126(2) . . 0_555 yes Ir(1) C(3) C(2) 69(1) . . 0_555 yes Ir(1) C(3) C(4) 71(1) . . 0_555 yes Ir(1) C(3) C(8) 127(2) . . 0_555 yes C(2) C(3) C(4) 110(2) . . 0_555 yes C(2) C(3) C(8) 124(3) . . 0_555 yes C(4) C(3) C(8) 124(3) . . 0_555 yes Ir(1) C(4) C(3) 70(1) . . 0_555 yes Ir(1) C(4) C(5) 68(1) . . 0_555 yes Ir(1) C(4) C(9) 128(2) . . 0_555 yes C(3) C(4) C(5) 103(2) . . 0_555 yes C(3) C(4) C(9) 131(3) . . 0_555 yes C(5) C(4) C(9) 124(2) . . 0_555 yes Ir(1) C(5) C(1) 72(1) . . 0_555 yes Ir(1) C(5) C(4) 71(1) . . 0_555 yes Ir(1) C(5) C(10) 123(1) . . 0_555 yes C(1) C(5) C(4) 108(2) . . 0_555 yes C(1) C(5) C(10) 125(2) . . 0_555 yes C(4) C(5) C(10) 125(2) . . 0_555 yes S(1) C(11) S(2) 109(1) . . 0_555 yes S(1) C(12) C(13) 112(2) . . 0_555 yes C(12) C(13) C(14) 116(2) . . 0_555 yes S(2) C(14) C(13) 109(1) . . 0_555 yes Ir(2) C(15) C(16) 71(1) . . 0_555 yes Ir(2) C(15) C(19) 70(1) . . 0_555 yes Ir(2) C(15) C(20) 126(1) . . 0_555 yes C(16) C(15) C(19) 107(2) . . 0_555 yes C(16) C(15) C(20) 127(2) . . 0_555 yes C(19) C(15) C(20) 124(2) . . 0_555 yes Ir(2) C(16) C(15) 69(1) . . 0_555 yes Ir(2) C(16) C(17) 72(1) . . 0_555 yes Ir(2) C(16) C(21) 125(1) . . 0_555 yes C(15) C(16) C(17) 110(2) . . 0_555 yes C(15) C(16) C(21) 125(2) . . 0_555 yes C(17) C(16) C(21) 123(2) . . 0_555 yes Ir(2) C(17) C(16) 71(1) . . 0_555 yes Ir(2) C(17) C(18) 69.1(10) . . 0_555 yes Ir(2) C(17) C(22) 124(1) . . 0_555 yes C(16) C(17) C(18) 108(2) . . 0_555 yes C(16) C(17) C(22) 129(2) . . 0_555 yes C(18) C(17) C(22) 122(1) . . 0_555 yes Ir(2) C(18) C(17) 70.6(10) . . 0_555 yes Ir(2) C(18) C(19) 70(1) . . 0_555 yes Ir(2) C(18) C(23) 125(2) . . 0_555 yes C(17) C(18) C(19) 106(1) . . 0_555 yes C(17) C(18) C(23) 126(2) . . 0_555 yes C(19) C(18) C(23) 127(2) . . 0_555 yes Ir(2) C(19) C(15) 69(1) . . 0_555 yes Ir(2) C(19) C(18) 70(1) . . 0_555 yes Ir(2) C(19) C(24) 128(1) . . 0_555 yes C(15) C(19) C(18) 106(1) . . 0_555 yes C(15) C(19) C(24) 125(2) . . 0_555 yes C(18) C(19) C(24) 127(2) . . 0_555 yes Cl(5) C(25) Cl(6) 106(2) . . 0_555 yes Cl(7) C(26) Cl(8) 112(2) . . 0_555 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) C(11) S(2) 177(1) 0_555 12_1 5_555 55_5 yes Ir(1) S(1) C(12) C(13) 171(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(1) C(2) C(3) -64(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(1) C(2) C(7) 126(2) 0_555 12_1 5_555 55_5 yes Ir(1) C(1) C(5) C(4) 63(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(1) C(5) C(10) -119(2) 0_555 12_1 5_555 55_5 yes Ir(1) C(2) C(1) C(5) 57(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(2) C(1) C(6) -120(2) 0_555 12_1 5_555 55_5 yes Ir(1) C(2) C(3) C(4) -58(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(2) C(3) C(8) 122(3) 0_555 12_1 5_555 55_5 yes Ir(1) C(3) C(2) C(1) 64(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(3) C(2) C(7) -125(2) 0_555 12_1 5_555 55_5 yes Ir(1) C(3) C(4) C(5) -60(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(3) C(4) C(9) 124(3) 0_555 12_1 5_555 55_5 yes Ir(1) C(4) C(3) C(2) 57(2) 0_555 12_1 5_555 55_5 yes Ir(1) C(4) C(3) C(8) -123(3) 0_555 12_1 5_555 55_5 yes Ir(1) C(4) C(5) C(1) -63(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(4) C(5) C(10) 118(2) 0_555 12_1 5_555 55_5 yes Ir(1) C(5) C(1) C(2) -57(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(5) C(1) C(6) 120(2) 0_555 12_1 5_555 55_5 yes Ir(1) C(5) C(4) C(3) 62(1) 0_555 12_1 5_555 55_5 yes Ir(1) C(5) C(4) C(9) -122(2) 0_555 12_1 5_555 55_5 yes Ir(2) S(2) C(11) S(1) -178.7(10) 0_555 12_1 5_555 55_5 yes Ir(2) S(2) C(14) C(13) -174(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(15) C(16) C(17) -60(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(15) C(16) C(21) 120(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(15) C(19) C(18) 61(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(15) C(19) C(24) -123(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(16) C(15) C(19) 62(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(16) C(15) C(20) -122(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(16) C(17) C(18) -59(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(16) C(17) C(22) 120(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(17) C(16) C(15) 59(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(17) C(16) C(21) -121(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(17) C(18) C(19) -61(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(17) C(18) C(23) 119(3) 0_555 12_1 5_555 55_5 yes Ir(2) C(18) C(17) C(16) 61(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(18) C(17) C(22) -118(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(18) C(19) C(15) -60(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(18) C(19) C(24) 124(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(19) C(15) C(16) -62(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(19) C(15) C(20) 121(2) 0_555 12_1 5_555 55_5 yes Ir(2) C(19) C(18) C(17) 61(1) 0_555 12_1 5_555 55_5 yes Ir(2) C(19) C(18) C(23) -119(2) 0_555 12_1 5_555 55_5 yes Rh(1) S(1) C(11) S(2) 177.6(8) 0_555 12_1 5_555 55_5 yes Rh(1) S(1) C(12) C(13) 171(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(1) C(2) C(3) -64(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(1) C(2) C(7) 126(2) 0_555 12_1 5_555 55_5 yes Rh(1) C(1) C(5) C(4) 63(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(1) C(5) C(10) -119(2) 0_555 12_1 5_555 55_5 yes Rh(1) C(2) C(1) C(5) 57(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(2) C(1) C(6) -120(2) 0_555 12_1 5_555 55_5 yes Rh(1) C(2) C(3) C(4) -58(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(2) C(3) C(8) 122(3) 0_555 12_1 5_555 55_5 yes Rh(1) C(3) C(2) C(1) 64(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(3) C(2) C(7) -125(2) 0_555 12_1 5_555 55_5 yes Rh(1) C(3) C(4) C(5) -60(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(3) C(4) C(9) 124(2) 0_555 12_1 5_555 55_5 yes Rh(1) C(4) C(3) C(2) 57(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(4) C(3) C(8) -123(3) 0_555 12_1 5_555 55_5 yes Rh(1) C(4) C(5) C(1) -63(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(4) C(5) C(10) 118(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(5) C(1) C(2) -57(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(5) C(1) C(6) 120(2) 0_555 12_1 5_555 55_5 yes Rh(1) C(5) C(4) C(3) 62(1) 0_555 12_1 5_555 55_5 yes Rh(1) C(5) C(4) C(9) -122(2) 0_555 12_1 5_555 55_5 yes Rh(2) S(2) C(11) S(1) -178.7(8) 0_555 12_1 5_555 55_5 yes Rh(2) S(2) C(14) C(13) -174(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(15) C(16) C(17) -60(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(15) C(16) C(21) 120(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(15) C(19) C(18) 61(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(15) C(19) C(24) -123(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(16) C(15) C(19) 62(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(16) C(15) C(20) -122(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(16) C(17) C(18) -59(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(16) C(17) C(22) 120(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(17) C(16) C(15) 59(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(17) C(16) C(21) -121(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(17) C(18) C(19) -61(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(17) C(18) C(23) 119(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(18) C(17) C(16) 61(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(18) C(17) C(22) -118(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(18) C(19) C(15) -60(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(18) C(19) C(24) 124(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(19) C(15) C(16) -62(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(19) C(15) C(20) 121(2) 0_555 12_1 5_555 55_5 yes Rh(2) C(19) C(18) C(17) 61(1) 0_555 12_1 5_555 55_5 yes Rh(2) C(19) C(18) C(23) -119(2) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) S(1) C(11) 64.6(9) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) S(1) C(12) -39.6(9) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(2) 150(2) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(5) 25(2) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(6) -92(3) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(1) -80(3) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(3) 30(4) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(7) 152(3) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(2) -167(1) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(4) -45(1) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(8) 73(3) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(3) 142(1) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(5) -103(1) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(9) 14(3) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(1) -161(1) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(4) 81(1) 0_555 12_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(10) -39(3) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) S(1) C(11) 153.5(8) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) S(1) C(12) 49(1) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(1) C(2) -22(2) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(1) C(5) -147(2) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(1) C(6) 94(3) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(2) C(1) 164(2) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(2) C(3) -84(2) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(2) C(7) 37(3) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(3) C(2) 100(1) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(3) C(4) -136(2) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(3) C(8) -17(3) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(4) C(3) 52(1) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(4) C(5) 166(1) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(4) C(9) -75(3) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(5) C(1) 85(5) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(5) C(4) -31(5) 0_555 12_1 5_555 55_5 yes Cl(2) Ir(1) C(5) C(10) -152(4) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) S(2) C(11) -44.6(8) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) S(2) C(14) 61(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(15) C(16) 32(2) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(15) C(19) -84(2) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(15) C(20) 156(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(16) C(15) -166(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(16) C(17) -45(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(16) C(21) 74(2) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(17) C(16) 142(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(17) C(18) -98(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(17) C(22) 16(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(18) C(17) 86(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(18) C(19) -156(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(18) C(23) -34(2) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(19) C(15) 149(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(19) C(18) 32(1) 0_555 12_1 5_555 55_5 yes Cl(3) Ir(2) C(19) C(24) -91(2) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) S(2) C(11) 47(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) S(2) C(14) 153(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(15) C(16) -86(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(15) C(19) 156(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(15) C(20) 37(2) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(16) C(15) 98(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(16) C(17) -140(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(16) C(21) -20(2) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(17) C(16) 47(2) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(17) C(18) 166(2) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(17) C(22) -78(2) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(18) C(17) -33(5) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(18) C(19) 83(5) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(18) C(23) -154(4) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(19) C(15) -32(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(19) C(18) -149(1) 0_555 12_1 5_555 55_5 yes Cl(4) Ir(2) C(19) C(24) 87(2) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(1) C(2) -112(1) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(1) C(5) 122(1) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(1) C(6) 3(2) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(2) C(1) 74(1) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(2) C(3) -173(1) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(2) C(7) -52(2) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(3) C(2) 11(2) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(3) C(4) 133(1) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(3) C(8) -107(3) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(4) C(3) -122(3) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(4) C(5) -7(3) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(4) C(9) 110(4) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(5) C(1) -66(1) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(5) C(4) 176(1) 0_555 12_1 5_555 55_5 yes S(1) Ir(1) C(5) C(10) 55(3) 0_555 12_1 5_555 55_5 yes S(1) C(11) S(2) C(14) 69(1) 0_555 12_1 5_555 55_5 yes S(1) C(12) C(13) C(14) -66(3) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(15) C(16) -175(1) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(15) C(19) 67(1) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(15) C(20) -51(2) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(16) C(15) 8(1) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(16) C(17) 128(1) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(16) C(21) -111(2) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(17) C(16) -119(4) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(17) C(18) 0(4) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(17) C(22) 114(4) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(18) C(17) 179(2) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(18) C(19) -63(2) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(18) C(23) 58(3) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(19) C(15) -119(1) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(19) C(18) 123(1) 0_555 12_1 5_555 55_5 yes S(2) Ir(2) C(19) C(24) 0(2) 0_555 12_1 5_555 55_5 yes S(2) C(11) S(1) C(12) -67(1) 0_555 12_1 5_555 55_5 yes S(2) C(14) C(13) C(12) 65(2) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) S(1) C(11) -70(1) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) S(1) C(12) -174(1) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(2) C(3) 111(2) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(2) C(7) -127(3) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(3) C(2) -40(1) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(3) C(4) 82(1) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(3) C(8) -158(3) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(4) C(3) -77(1) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(4) C(5) 36(1) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(4) C(9) 154(3) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(5) C(4) -117(2) 0_555 12_1 5_555 55_5 yes C(1) Ir(1) C(5) C(10) 121(3) 0_555 12_1 5_555 55_5 yes C(1) C(2) Ir(1) C(3) -111(2) 0_555 12_1 5_555 55_5 yes C(1) C(2) Ir(1) C(4) -76(1) 0_555 12_1 5_555 55_5 yes C(1) C(2) Ir(1) C(5) -33(1) 0_555 12_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 5(2) 0_555 12_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -173(2) 0_555 12_1 5_555 55_5 yes C(1) C(5) Ir(1) C(2) 33(1) 0_555 12_1 5_555 55_5 yes C(1) C(5) Ir(1) C(3) 78(1) 0_555 12_1 5_555 55_5 yes C(1) C(5) Ir(1) C(4) 117(2) 0_555 12_1 5_555 55_5 yes C(1) C(5) C(4) C(3) -1(2) 0_555 12_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 173(2) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) S(1) C(11) -106.9(10) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) S(1) C(12) 148(1) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(1) C(5) -124(2) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(1) C(6) 116(3) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(3) C(4) 122(2) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(3) C(8) -118(4) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(4) C(3) -36(1) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(4) C(5) 78(1) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(4) C(9) -163(3) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(5) C(4) -83(1) 0_555 12_1 5_555 55_5 yes C(2) Ir(1) C(5) C(10) 155(2) 0_555 12_1 5_555 55_5 yes C(2) C(1) Ir(1) C(3) 42(1) 0_555 12_1 5_555 55_5 yes C(2) C(1) Ir(1) C(4) 85(1) 0_555 12_1 5_555 55_5 yes C(2) C(1) Ir(1) C(5) 124(2) 0_555 12_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 5(2) 0_555 12_1 5_555 55_5 yes C(2) C(1) C(5) C(10) -176(1) 0_555 12_1 5_555 55_5 yes C(2) C(3) Ir(1) C(4) -122(2) 0_555 12_1 5_555 55_5 yes C(2) C(3) Ir(1) C(5) -81(1) 0_555 12_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -2(2) 0_555 12_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -177(2) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) S(1) C(11) -114(1) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) S(1) C(12) 141(1) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) C(1) C(5) -82(1) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) C(1) C(6) 159(2) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) C(2) C(7) 121(3) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) C(4) C(5) 114(2) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) C(4) C(9) -127(3) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) C(5) C(4) -39(1) 0_555 12_1 5_555 55_5 yes C(3) Ir(1) C(5) C(10) -159(2) 0_555 12_1 5_555 55_5 yes C(3) C(2) Ir(1) C(4) 34(1) 0_555 12_1 5_555 55_5 yes C(3) C(2) Ir(1) C(5) 78(2) 0_555 12_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -6(2) 0_555 12_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 175(2) 0_555 12_1 5_555 55_5 yes C(3) C(4) Ir(1) C(5) -114(2) 0_555 12_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -179(1) 0_555 12_1 5_555 55_5 yes C(4) Ir(1) S(1) C(11) -31(3) 0_555 12_1 5_555 55_5 yes C(4) Ir(1) S(1) C(12) -135(2) 0_555 12_1 5_555 55_5 yes C(4) Ir(1) C(1) C(5) -39(1) 0_555 12_1 5_555 55_5 yes C(4) Ir(1) C(1) C(6) -157(2) 0_555 12_1 5_555 55_5 yes C(4) Ir(1) C(2) C(7) 156(2) 0_555 12_1 5_555 55_5 yes C(4) Ir(1) C(3) C(8) 119(3) 0_555 12_1 5_555 55_5 yes C(4) Ir(1) C(5) C(10) -120(3) 0_555 12_1 5_555 55_5 yes C(4) C(3) Ir(1) C(5) 40(1) 0_555 12_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 175(1) 0_555 12_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -176(2) 0_555 12_1 5_555 55_5 yes C(5) Ir(1) S(1) C(11) -36(1) 0_555 12_1 5_555 55_5 yes C(5) Ir(1) S(1) C(12) -140(1) 0_555 12_1 5_555 55_5 yes C(5) Ir(1) C(1) C(6) -118(2) 0_555 12_1 5_555 55_5 yes C(5) Ir(1) C(2) C(7) -160(3) 0_555 12_1 5_555 55_5 yes C(5) Ir(1) C(3) C(8) 159(3) 0_555 12_1 5_555 55_5 yes C(5) Ir(1) C(4) C(9) 117(3) 0_555 12_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -176(2) 0_555 12_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 176(2) 0_555 12_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 6(3) 0_555 12_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 0(3) 0_555 12_1 5_555 55_5 yes C(7) C(2) C(3) C(8) -3(4) 0_555 12_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 1(4) 0_555 12_1 5_555 55_5 yes C(9) C(4) C(5) C(10) -4(3) 0_555 12_1 5_555 55_5 yes C(11) S(1) C(12) C(13) 60(2) 0_555 12_1 5_555 55_5 yes C(11) S(2) Ir(2) C(15) 145(1) 0_555 12_1 5_555 55_5 yes C(11) S(2) Ir(2) C(16) 140(1) 0_555 12_1 5_555 55_5 yes C(11) S(2) Ir(2) C(17) -143(4) 0_555 12_1 5_555 55_5 yes C(11) S(2) Ir(2) C(18) -143(1) 0_555 12_1 5_555 55_5 yes C(11) S(2) Ir(2) C(19) -177(1) 0_555 12_1 5_555 55_5 yes C(11) S(2) C(14) C(13) -62(1) 0_555 12_1 5_555 55_5 yes C(14) S(2) Ir(2) C(15) -108(1) 0_555 12_1 5_555 55_5 yes C(14) S(2) Ir(2) C(16) -113(1) 0_555 12_1 5_555 55_5 yes C(14) S(2) Ir(2) C(17) -37(4) 0_555 12_1 5_555 55_5 yes C(14) S(2) Ir(2) C(18) -38(2) 0_555 12_1 5_555 55_5 yes C(14) S(2) Ir(2) C(19) -72(1) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(16) C(17) 120(1) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(16) C(21) -119(2) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(17) C(16) -36(1) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(17) C(18) 82(1) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(17) C(22) -162(2) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(18) C(17) -77(1) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(18) C(19) 38(1) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(18) C(23) 161(2) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(19) C(18) -116(1) 0_555 12_1 5_555 55_5 yes C(15) Ir(2) C(19) C(24) 119(2) 0_555 12_1 5_555 55_5 yes C(15) C(16) Ir(2) C(17) -120(1) 0_555 12_1 5_555 55_5 yes C(15) C(16) Ir(2) C(18) -81(1) 0_555 12_1 5_555 55_5 yes C(15) C(16) Ir(2) C(19) -38(1) 0_555 12_1 5_555 55_5 yes C(15) C(16) C(17) C(18) 0(2) 0_555 12_1 5_555 55_5 yes C(15) C(16) C(17) C(22) 179(2) 0_555 12_1 5_555 55_5 yes C(15) C(19) Ir(2) C(16) 37(1) 0_555 12_1 5_555 55_5 yes C(15) C(19) Ir(2) C(17) 77(1) 0_555 12_1 5_555 55_5 yes C(15) C(19) Ir(2) C(18) 116(1) 0_555 12_1 5_555 55_5 yes C(15) C(19) C(18) C(17) 1(2) 0_555 12_1 5_555 55_5 yes C(15) C(19) C(18) C(23) 179(2) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(15) C(19) -117(1) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(15) C(20) 123(2) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(17) C(18) 118(2) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(17) C(22) -126(2) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(18) C(17) -35(1) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(18) C(19) 81(1) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(18) C(23) -156(2) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(19) C(18) -79(1) 0_555 12_1 5_555 55_5 yes C(16) Ir(2) C(19) C(24) 157(2) 0_555 12_1 5_555 55_5 yes C(16) C(15) Ir(2) C(17) 34(1) 0_555 12_1 5_555 55_5 yes C(16) C(15) Ir(2) C(18) 79(1) 0_555 12_1 5_555 55_5 yes C(16) C(15) Ir(2) C(19) 117(1) 0_555 12_1 5_555 55_5 yes C(16) C(15) C(19) C(18) -1(2) 0_555 12_1 5_555 55_5 yes C(16) C(15) C(19) C(24) 173(2) 0_555 12_1 5_555 55_5 yes C(16) C(17) Ir(2) C(18) -118(2) 0_555 12_1 5_555 55_5 yes C(16) C(17) Ir(2) C(19) -80(1) 0_555 12_1 5_555 55_5 yes C(16) C(17) C(18) C(19) 0(2) 0_555 12_1 5_555 55_5 yes C(16) C(17) C(18) C(23) -179(2) 0_555 12_1 5_555 55_5 yes C(17) Ir(2) C(15) C(19) -82(1) 0_555 12_1 5_555 55_5 yes C(17) Ir(2) C(15) C(20) 158(2) 0_555 12_1 5_555 55_5 yes C(17) Ir(2) C(16) C(21) 119(2) 0_555 12_1 5_555 55_5 yes C(17) Ir(2) C(18) C(19) 116(2) 0_555 12_1 5_555 55_5 yes C(17) Ir(2) C(18) C(23) -120(3) 0_555 12_1 5_555 55_5 yes C(17) Ir(2) C(19) C(18) -39(1) 0_555 12_1 5_555 55_5 yes C(17) Ir(2) C(19) C(24) -162(2) 0_555 12_1 5_555 55_5 yes C(17) C(16) Ir(2) C(18) 39(1) 0_555 12_1 5_555 55_5 yes C(17) C(16) Ir(2) C(19) 82(1) 0_555 12_1 5_555 55_5 yes C(17) C(16) C(15) C(19) 1(2) 0_555 12_1 5_555 55_5 yes C(17) C(16) C(15) C(20) 176(2) 0_555 12_1 5_555 55_5 yes C(17) C(18) Ir(2) C(19) -116(2) 0_555 12_1 5_555 55_5 yes C(17) C(18) C(19) C(24) -173(2) 0_555 12_1 5_555 55_5 yes C(18) Ir(2) C(15) C(19) -37(1) 0_555 12_1 5_555 55_5 yes C(18) Ir(2) C(15) C(20) -156(2) 0_555 12_1 5_555 55_5 yes C(18) Ir(2) C(16) C(21) 158(2) 0_555 12_1 5_555 55_5 yes C(18) Ir(2) C(17) C(22) 115(2) 0_555 12_1 5_555 55_5 yes C(18) Ir(2) C(19) C(24) -123(2) 0_555 12_1 5_555 55_5 yes C(18) C(17) Ir(2) C(19) 37(1) 0_555 12_1 5_555 55_5 yes C(18) C(17) C(16) C(21) 178(2) 0_555 12_1 5_555 55_5 yes C(18) C(19) C(15) C(20) -176(2) 0_555 12_1 5_555 55_5 yes C(19) Ir(2) C(15) C(20) -119(2) 0_555 12_1 5_555 55_5 yes C(19) Ir(2) C(16) C(21) -158(2) 0_555 12_1 5_555 55_5 yes C(19) Ir(2) C(17) C(22) 153(2) 0_555 12_1 5_555 55_5 yes C(19) Ir(2) C(18) C(23) 122(2) 0_555 12_1 5_555 55_5 yes C(19) C(15) C(16) C(21) -177(2) 0_555 12_1 5_555 55_5 yes C(19) C(18) C(17) C(22) 179(1) 0_555 12_1 5_555 55_5 yes C(20) C(15) C(16) C(21) -2(3) 0_555 12_1 5_555 55_5 yes C(20) C(15) C(19) C(24) -1(3) 0_555 12_1 5_555 55_5 yes C(21) C(16) C(17) C(22) -1(3) 0_555 12_1 5_555 55_5 yes C(22) C(17) C(18) C(23) 1(3) 0_555 12_1 5_555 55_5 yes C(23) C(18) C(19) C(24) 5(4) 0_555 12_1 5_555 55_5 yes C(23) C(18) C(19) C(24) 5(4) 0_555 12_1 5_555 55_5 yes #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file _database_code_CSD 211816 _audit_creation_date 2003-07-11 _audit_creation_method 'by CrystalStructure v3.5.1' _audit_update_record ? _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2003). CrystalStructure. Single Crystal Structure Analysis Software. Version 3.5.1. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; # CHEMICAL DATA _chemical_formula_sum 'C28 H46 Cl4 S4 Rh2 ' _chemical_formula_moiety 'C28 H46 Cl4 S4 Rh2 ' _chemical_formula_weight 858.53 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z #------------------------------------------------------------------------------ _cell_length_a 8.796(3) _cell_length_b 15.317(3) _cell_length_c 13.054(4) _cell_angle_alpha 90 _cell_angle_beta 98.76(3) _cell_angle_gamma 90 _cell_volume 1738.2(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.4 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 300.3 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour dark _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_diffrn 1.640 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872.00 _exptl_absorpt_coefficient_mu 1.513 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.489 _exptl_absorpt_correction_T_max 0.546 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 3407 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9987 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9987 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% -1.61 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3191 _reflns_number_gt 2953 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_ref 0.0990 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2953 _refine_ls_number_parameters 344 _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0660 _refine_diff_density_max 0.57 _refine_diff_density_min -0.65 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 0 Friedel Pairs' _refine_ls_abs_structure_Flack -0.1(1) 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 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.07942(7) -0.5088(1) 0.17117(5) 0.0257(2) Uani 1.00 1 d . . . Rh(2) Rh -0.61821(7) -0.0337(1) -0.66533(5) 0.0272(2) Uani 1.00 1 d . . . Cl(1) Cl -0.1860(3) -0.4797(2) 0.0973(2) 0.0452(7) Uani 1.00 1 d . . . Cl(2) Cl 0.1027(3) -0.6366(2) 0.0680(2) 0.0465(8) Uani 1.00 1 d . . . Cl(3) Cl -0.3579(3) 0.0008(2) -0.6912(2) 0.0553(8) Uani 1.00 1 d . . . Cl(4) Cl -0.5362(4) -0.1286(2) -0.5199(2) 0.0576(9) Uani 1.00 1 d . . . S(1) S -0.0265(3) -0.5959(2) 0.2944(2) 0.0359(6) Uani 1.00 1 d . . . S(2) S 0.0498(4) -0.7535(2) 0.4267(3) 0.063(1) Uani 1.00 1 d . . . S(3) S -0.6174(3) -0.1596(2) -0.7733(2) 0.0361(7) Uani 1.00 1 d . . . S(4) S -0.5439(4) -0.2025(3) -0.9850(3) 0.071(1) Uani 1.00 1 d . . . C(1) C 0.3193(9) -0.4848(6) 0.2155(7) 0.033(2) Uani 1.00 1 d . . . C(2) C 0.238(1) -0.4404(7) 0.2877(7) 0.037(3) Uani 1.00 1 d . . . C(3) C 0.133(1) -0.3805(7) 0.2326(8) 0.040(3) Uani 1.00 1 d . . . C(4) C 0.158(1) -0.3824(7) 0.1239(8) 0.040(3) Uani 1.00 1 d . . . C(5) C 0.273(1) -0.4433(7) 0.1152(7) 0.034(3) Uani 1.00 1 d . . . C(6) C 0.446(1) -0.5511(8) 0.2377(8) 0.046(3) Uani 1.00 1 d . . . C(7) C 0.258(1) -0.4545(9) 0.4035(8) 0.056(4) Uani 1.00 1 d . . . C(8) C 0.035(1) -0.3162(8) 0.275(1) 0.063(4) Uani 1.00 1 d . . . C(9) C 0.079(1) -0.3245(9) 0.038(1) 0.068(4) Uani 1.00 1 d . . . C(10) C 0.337(1) -0.466(1) 0.0182(8) 0.061(4) Uani 1.00 1 d . . . C(11) C 0.121(1) -0.6759(9) 0.3441(9) 0.052(3) Uani 1.00 1 d . . . C(12) C -0.099(2) -0.8045(8) 0.338(1) 0.072(5) Uani 1.00 1 d . . . C(13) C -0.227(1) -0.7392(8) 0.290(1) 0.061(4) Uani 1.00 1 d . . . C(14) C -0.171(1) -0.6672(8) 0.2215(9) 0.050(3) Uani 1.00 1 d . . . C(15) C -0.8480(9) -0.0082(6) -0.6353(7) 0.032(2) Uani 1.00 1 d . . . C(16) C -0.744(1) 0.0483(7) -0.5720(7) 0.035(3) Uani 1.00 1 d . . . C(17) C -0.672(1) 0.1032(6) -0.6384(7) 0.030(2) Uani 1.00 1 d . . . C(18) C -0.725(1) 0.0784(7) -0.7440(7) 0.037(3) Uani 1.00 1 d . . . C(19) C -0.841(1) 0.0115(7) -0.7420(7) 0.035(2) Uani 1.00 1 d . . . C(20) C -0.954(1) -0.0743(8) -0.5958(9) 0.048(3) Uani 1.00 1 d . . . C(21) C -0.723(1) 0.0544(8) -0.4572(8) 0.048(3) Uani 1.00 1 d . . . C(22) C -0.558(1) 0.1732(8) -0.6073(8) 0.048(3) Uani 1.00 1 d . . . C(23) C -0.684(1) 0.1222(7) -0.8367(8) 0.045(3) Uani 1.00 1 d . . . C(24) C -0.942(1) -0.0294(7) -0.8309(7) 0.044(3) Uani 1.00 1 d . . . C(25) C -0.570(1) -0.1187(8) -0.8950(8) 0.046(3) Uani 1.00 1 d . . . C(26) C -0.442(1) -0.2185(7) -0.7318(9) 0.045(3) Uani 1.00 1 d . . . C(27) C -0.4071(9) -0.3000(6) -0.8026(7) 0.028(2) Uani 1.00 1 d . . . C(28) C -0.378(1) -0.2555(8) -0.9120(9) 0.056(4) Uani 1.00 1 d . . . H(1) H 0.413(1) -0.6054(8) 0.2072(9) 0.055(3) Uiso 1.00 1 c . . . H(2) H 0.473(1) -0.5579(8) 0.3104(9) 0.055(3) Uiso 1.00 1 c . . . H(3) H 0.534(1) -0.5315(8) 0.2093(9) 0.055(3) Uiso 1.00 1 c . . . H(4) H 0.163(1) -0.4739(9) 0.4225(8) 0.066(4) Uiso 1.00 1 c . . . H(5) H 0.287(1) -0.4010(9) 0.4382(8) 0.066(4) Uiso 1.00 1 c . . . H(6) H 0.335(1) -0.4970(9) 0.4233(8) 0.066(4) Uiso 1.00 1 c . . . H(7) H 0.097(1) -0.2700(7) 0.308(1) 0.079(5) Uiso 1.00 1 c . . . H(8) H -0.017(1) -0.3437(7) 0.325(1) 0.079(5) Uiso 1.00 1 c . . . H(9) H -0.038(1) -0.2930(7) 0.221(1) 0.079(5) Uiso 1.00 1 c . . . H(10) H 0.153(1) -0.2975(9) 0.002(1) 0.083(5) Uiso 1.00 1 c . . . H(11) H 0.021(1) -0.2813(9) 0.066(1) 0.083(5) Uiso 1.00 1 c . . . H(12) H 0.011(1) -0.3589(9) -0.011(1) 0.083(5) Uiso 1.00 1 c . . . H(13) H 0.260(1) -0.493(1) -0.0302(8) 0.078(5) Uiso 1.00 1 c . . . H(14) H 0.422(1) -0.505(1) 0.0344(8) 0.078(5) Uiso 1.00 1 c . . . H(15) H 0.371(1) -0.414(1) -0.0116(8) 0.078(5) Uiso 1.00 1 c . . . H(16) H 0.206(1) -0.6463(9) 0.3820(9) 0.063(4) Uiso 1.00 1 c . . . H(17) H 0.153(1) -0.7059(9) 0.2872(9) 0.063(4) Uiso 1.00 1 c . . . H(18) H -0.145(2) -0.8495(8) 0.374(1) 0.090(6) Uiso 1.00 1 c . . . H(19) H -0.054(2) -0.8302(8) 0.283(1) 0.090(6) Uiso 1.00 1 c . . . H(20) H -0.268(1) -0.7118(8) 0.345(1) 0.076(4) Uiso 1.00 1 c . . . H(21) H -0.306(1) -0.7718(8) 0.249(1) 0.076(4) Uiso 1.00 1 c . . . H(22) H -0.126(1) -0.6946(8) 0.1674(8) 0.060(3) Uiso 1.00 1 c . . . H(23) H -0.256(1) -0.6331(8) 0.1921(8) 0.060(3) Uiso 1.00 1 c . . . H(24) H -1.056(1) -0.0523(8) -0.6065(9) 0.061(4) Uiso 1.00 1 c . . . H(25) H -0.922(1) -0.0840(8) -0.5239(9) 0.061(4) Uiso 1.00 1 c . . . H(26) H -0.951(1) -0.1278(8) -0.6323(9) 0.061(4) Uiso 1.00 1 c . . . H(27) H -0.618(1) 0.0453(8) -0.4300(8) 0.060(4) Uiso 1.00 1 c . . . H(28) H -0.784(1) 0.0111(8) -0.4304(8) 0.060(4) Uiso 1.00 1 c . . . H(29) H -0.754(1) 0.1106(8) -0.4375(8) 0.060(4) Uiso 1.00 1 c . . . H(30) H -0.463(1) 0.1478(8) -0.5800(8) 0.058(3) Uiso 1.00 1 c . . . H(31) H -0.593(1) 0.2097(8) -0.5572(8) 0.058(3) Uiso 1.00 1 c . . . H(32) H -0.546(1) 0.2075(8) -0.6669(8) 0.058(3) Uiso 1.00 1 c . . . H(33) H -0.577(1) 0.1137(7) -0.8390(8) 0.054(3) Uiso 1.00 1 c . . . H(34) H -0.705(1) 0.1826(7) -0.8330(8) 0.054(3) Uiso 1.00 1 c . . . H(35) H -0.742(1) 0.0980(7) -0.8973(8) 0.054(3) Uiso 1.00 1 c . . . H(36) H -0.926(1) -0.0016(7) -0.8933(7) 0.053(3) Uiso 1.00 1 c . . . H(37) H -1.047(1) -0.0225(7) -0.8219(7) 0.053(3) Uiso 1.00 1 c . . . H(38) H -0.919(1) -0.0896(7) -0.8339(7) 0.052(3) Uiso 1.00 1 c . . . H(39) H -0.477(1) -0.0859(7) -0.8808(7) 0.056(3) Uiso 1.00 1 c . . . H(40) H -0.651(1) -0.0814(7) -0.9256(7) 0.056(3) Uiso 1.00 1 c . . . H(41) H -0.446(1) -0.2402(7) -0.6640(9) 0.054(3) Uiso 1.00 1 c . . . H(42) H -0.359(1) -0.1785(7) -0.7290(9) 0.054(3) Uiso 1.00 1 c . . . H(43) H -0.4926(9) -0.3381(6) -0.8140(7) 0.035(3) Uiso 1.00 1 c . . . H(44) H -0.3185(9) -0.3303(6) -0.7716(7) 0.035(3) Uiso 1.00 1 c . . . H(45) H -0.299(1) -0.2129(8) -0.8971(9) 0.070(4) Uiso 1.00 1 c . . . H(46) H -0.345(1) -0.2999(8) -0.9544(9) 0.070(4) Uiso 1.00 1 c . . . 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 Rh(1) 0.0230(3) 0.0289(4) 0.0249(3) -0.0005(3) 0.0026(2) -0.0014(3) Rh(2) 0.0252(3) 0.0297(4) 0.0260(3) 0.0023(3) 0.0015(2) -0.0002(3) Cl(1) 0.027(1) 0.057(2) 0.048(1) 0.003(1) -0.004(1) 0.007(1) Cl(2) 0.051(1) 0.044(2) 0.048(1) -0.005(1) 0.017(1) -0.016(1) Cl(3) 0.029(1) 0.048(2) 0.090(2) -0.004(1) 0.011(1) -0.016(2) Cl(4) 0.081(2) 0.052(2) 0.037(1) 0.025(2) 0.000(1) 0.006(1) S(1) 0.036(1) 0.038(1) 0.036(1) 0.002(1) 0.013(1) 0.005(1) S(2) 0.084(2) 0.044(2) 0.066(2) 0.016(2) 0.028(2) 0.023(2) S(3) 0.030(1) 0.043(1) 0.037(1) -0.000(1) 0.010(1) -0.003(1) S(4) 0.073(2) 0.084(3) 0.059(2) 0.011(2) 0.021(2) -0.012(2) C(1) 0.020(4) 0.044(6) 0.035(5) -0.004(4) 0.001(3) -0.001(4) C(2) 0.025(4) 0.048(6) 0.037(5) -0.006(4) 0.004(4) -0.007(4) C(3) 0.033(5) 0.035(5) 0.052(6) -0.010(4) 0.005(4) -0.014(5) C(4) 0.032(5) 0.039(6) 0.046(6) -0.011(4) 0.000(4) 0.007(5) C(5) 0.026(4) 0.036(5) 0.039(5) -0.006(4) 0.003(4) -0.003(4) C(6) 0.028(5) 0.055(7) 0.053(6) 0.009(5) -0.000(4) 0.007(5) C(7) 0.058(7) 0.070(9) 0.038(6) -0.015(6) 0.004(5) -0.011(6) C(8) 0.050(7) 0.037(7) 0.10(1) -0.000(5) 0.023(7) -0.019(7) C(9) 0.048(7) 0.066(9) 0.09(1) 0.002(6) -0.002(6) 0.032(8) C(10) 0.037(6) 0.11(1) 0.043(6) -0.014(6) 0.021(5) -0.003(7) C(11) 0.040(6) 0.072(9) 0.045(6) 0.016(6) 0.012(5) 0.017(6) C(12) 0.10(1) 0.034(7) 0.09(1) -0.010(7) 0.043(9) 0.012(6) C(13) 0.057(7) 0.038(7) 0.10(1) -0.012(5) 0.035(7) 0.005(6) C(14) 0.045(6) 0.051(7) 0.055(7) -0.008(5) 0.013(5) 0.002(5) C(15) 0.027(4) 0.034(5) 0.037(5) 0.011(4) 0.007(3) 0.001(4) C(16) 0.029(5) 0.048(6) 0.027(5) 0.004(4) 0.003(4) 0.003(4) C(17) 0.029(4) 0.024(5) 0.037(5) 0.008(4) 0.006(4) -0.005(4) C(18) 0.035(5) 0.048(6) 0.028(5) 0.011(4) 0.002(4) 0.010(4) C(19) 0.025(4) 0.052(6) 0.028(4) 0.011(4) 0.005(3) 0.006(4) C(20) 0.039(6) 0.051(7) 0.057(7) -0.003(5) 0.021(5) -0.002(5) C(21) 0.058(7) 0.051(7) 0.037(5) 0.010(6) 0.008(5) -0.010(5) C(22) 0.047(6) 0.057(7) 0.040(6) -0.005(5) 0.007(5) -0.009(5) C(23) 0.062(7) 0.034(6) 0.037(6) -0.006(5) 0.006(5) 0.001(4) C(24) 0.040(5) 0.049(7) 0.040(5) 0.003(5) -0.005(4) -0.000(5) C(25) 0.062(7) 0.045(6) 0.033(5) 0.010(5) 0.014(5) -0.003(5) C(26) 0.045(6) 0.034(6) 0.056(7) 0.005(5) 0.004(5) -0.002(5) C(27) 0.019(4) 0.033(5) 0.034(5) 0.002(3) 0.013(3) -0.018(4) C(28) 0.056(7) 0.053(7) 0.067(8) 0.010(6) 0.031(6) -0.009(6) #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh(1) Cl(1) 2.428(2) yes . . Rh(1) Cl(2) 2.402(3) yes . . Rh(1) S(1) 2.386(3) yes . . Rh(1) C(1) 2.133(8) yes . . Rh(1) C(2) 2.171(9) yes . . Rh(1) C(3) 2.15(1) yes . . Rh(1) C(4) 2.18(1) yes . . Rh(1) C(5) 2.20(1) yes . . Rh(2) Cl(3) 2.423(3) yes . . Rh(2) Cl(4) 2.413(3) yes . . Rh(2) S(3) 2.389(3) yes . . Rh(2) C(15) 2.152(8) yes . . Rh(2) C(16) 2.17(1) yes . . Rh(2) C(17) 2.191(9) yes . . Rh(2) C(18) 2.14(1) yes . . Rh(2) C(19) 2.171(8) yes . . S(1) C(11) 1.83(1) yes . . S(1) C(14) 1.83(1) yes . . S(2) C(11) 1.78(1) yes . . S(2) C(12) 1.79(1) yes . . S(3) C(25) 1.82(1) yes . . S(3) C(26) 1.80(1) yes . . S(4) C(25) 1.78(1) yes . . S(4) C(28) 1.81(1) yes . . C(1) C(2) 1.44(1) yes . . C(1) C(5) 1.46(1) yes . . C(1) C(6) 1.50(1) yes . . C(2) C(3) 1.42(1) yes . . C(2) C(7) 1.51(1) yes . . C(3) C(4) 1.47(2) yes . . C(3) C(8) 1.47(2) yes . . C(4) C(5) 1.40(1) yes . . C(4) C(9) 1.52(2) yes . . C(5) C(10) 1.50(2) yes . . C(12) C(13) 1.56(2) yes . . C(13) C(14) 1.55(2) yes . . C(15) C(16) 1.42(1) yes . . C(15) C(19) 1.43(1) yes . . C(15) C(20) 1.52(1) yes . . C(16) C(17) 1.42(1) yes . . C(16) C(21) 1.49(1) yes . . C(17) C(18) 1.44(1) yes . . C(17) C(22) 1.48(1) yes . . C(18) C(19) 1.44(1) yes . . C(18) C(23) 1.48(1) yes . . C(19) C(24) 1.49(1) yes . . C(26) C(27) 1.61(1) yes . . C(27) C(28) 1.64(2) yes . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Rh(1) Cl(2) 94.9(1) yes . . . Cl(1) Rh(1) S(1) 85.39(9) yes . . . Cl(1) Rh(1) C(1) 158.1(3) yes . . . Cl(1) Rh(1) C(2) 131.8(3) yes . . . Cl(1) Rh(1) C(3) 97.1(3) yes . . . Cl(1) Rh(1) C(4) 92.9(3) yes . . . Cl(1) Rh(1) C(5) 122.1(2) yes . . . Cl(2) Rh(1) S(1) 89.9(1) yes . . . Cl(2) Rh(1) C(1) 97.3(3) yes . . . Cl(2) Rh(1) C(2) 133.3(3) yes . . . Cl(2) Rh(1) C(3) 157.3(3) yes . . . Cl(2) Rh(1) C(4) 120.5(3) yes . . . Cl(2) Rh(1) C(5) 92.8(3) yes . . . S(1) Rh(1) C(1) 112.7(3) yes . . . S(1) Rh(1) C(2) 94.2(3) yes . . . S(1) Rh(1) C(3) 110.2(3) yes . . . S(1) Rh(1) C(4) 149.5(3) yes . . . S(1) Rh(1) C(5) 151.9(2) yes . . . C(1) Rh(1) C(2) 39.0(4) yes . . . C(1) Rh(1) C(3) 65.8(4) yes . . . C(1) Rh(1) C(4) 65.2(4) yes . . . C(1) Rh(1) C(5) 39.3(3) yes . . . C(2) Rh(1) C(3) 38.3(4) yes . . . C(2) Rh(1) C(4) 64.6(4) yes . . . C(2) Rh(1) C(5) 64.1(4) yes . . . C(3) Rh(1) C(4) 39.7(4) yes . . . C(3) Rh(1) C(5) 64.5(4) yes . . . C(4) Rh(1) C(5) 37.2(4) yes . . . Cl(3) Rh(2) Cl(4) 93.7(1) yes . . . Cl(3) Rh(2) S(3) 90.4(1) yes . . . Cl(3) Rh(2) C(15) 156.8(3) yes . . . Cl(3) Rh(2) C(16) 121.8(3) yes . . . Cl(3) Rh(2) C(17) 92.7(3) yes . . . Cl(3) Rh(2) C(18) 96.6(3) yes . . . Cl(3) Rh(2) C(19) 132.1(3) yes . . . Cl(4) Rh(2) S(3) 87.1(1) yes . . . Cl(4) Rh(2) C(15) 98.2(3) yes . . . Cl(4) Rh(2) C(16) 91.4(3) yes . . . Cl(4) Rh(2) C(17) 119.8(3) yes . . . Cl(4) Rh(2) C(18) 156.4(3) yes . . . Cl(4) Rh(2) C(19) 134.0(3) yes . . . S(3) Rh(2) C(15) 109.9(3) yes . . . S(3) Rh(2) C(16) 147.8(3) yes . . . S(3) Rh(2) C(17) 152.6(2) yes . . . S(3) Rh(2) C(18) 113.9(3) yes . . . S(3) Rh(2) C(19) 94.0(3) yes . . . C(15) Rh(2) C(16) 38.5(3) yes . . . C(15) Rh(2) C(17) 64.1(4) yes . . . C(15) Rh(2) C(18) 65.5(4) yes . . . C(15) Rh(2) C(19) 38.8(3) yes . . . C(16) Rh(2) C(17) 38.1(4) yes . . . C(16) Rh(2) C(18) 65.2(4) yes . . . C(16) Rh(2) C(19) 64.6(3) yes . . . C(17) Rh(2) C(18) 38.7(3) yes . . . C(17) Rh(2) C(19) 64.3(3) yes . . . C(18) Rh(2) C(19) 39.1(4) yes . . . C(11) S(1) C(14) 100.6(5) yes . . . C(11) S(1) Rh(1) 106.5(4) yes . . . C(14) S(1) Rh(1) 107.1(4) yes . . . C(11) S(2) C(12) 101.0(6) yes . . . C(25) S(3) C(26) 97.8(5) yes . . . C(25) S(3) Rh(2) 105.0(4) yes . . . C(26) S(3) Rh(2) 107.9(4) yes . . . C(25) S(4) C(28) 98.6(5) yes . . . C(2) C(1) C(5) 106.5(8) yes . . . C(2) C(1) C(6) 128.4(8) yes . . . C(2) C(1) Rh(1) 72.0(5) yes . . . C(5) C(1) C(6) 124.4(9) yes . . . C(5) C(1) Rh(1) 72.7(5) yes . . . C(6) C(1) Rh(1) 127.6(7) yes . . . C(3) C(2) C(7) 124(1) yes . . . C(3) C(2) Rh(1) 69.9(5) yes . . . C(7) C(2) Rh(1) 126.4(8) yes . . . C(7) C(2) C(1) 126.6(9) yes . . . C(1) C(2) C(3) 109.0(8) yes . . . C(1) C(2) Rh(1) 69.1(5) yes . . . C(4) C(3) C(8) 124(1) yes . . . C(4) C(3) Rh(1) 71.2(6) yes . . . C(8) C(3) Rh(1) 130.1(7) yes . . . C(8) C(3) C(2) 127(1) yes . . . C(2) C(3) C(4) 107.1(9) yes . . . C(2) C(3) Rh(1) 71.7(6) yes . . . C(5) C(4) C(9) 126(1) yes . . . C(5) C(4) Rh(1) 72.2(6) yes . . . C(9) C(4) Rh(1) 127.0(7) yes . . . C(9) C(4) C(3) 125(1) yes . . . C(3) C(4) C(5) 108.1(9) yes . . . C(3) C(4) Rh(1) 69.1(6) yes . . . C(10) C(5) Rh(1) 125.9(7) yes . . . C(10) C(5) C(1) 124.7(9) yes . . . C(10) C(5) C(4) 126.3(9) yes . . . C(1) C(5) Rh(1) 68.0(5) yes . . . C(1) C(5) C(4) 108.9(9) yes . . . C(4) C(5) Rh(1) 70.6(6) yes . . . H(1) C(6) H(2) 109(1) no . . . H(1) C(6) H(3) 109(1) no . . . H(1) C(6) C(1) 109.7(8) no . . . H(2) C(6) H(3) 109.3(9) no . . . H(2) C(6) C(1) 109(1) no . . . H(3) C(6) C(1) 109(1) no . . . H(4) C(7) H(5) 109(1) no . . . H(4) C(7) H(6) 109(1) no . . . H(4) C(7) C(2) 109.7(9) no . . . H(5) C(7) H(6) 109(1) no . . . H(5) C(7) C(2) 109(1) no . . . H(6) C(7) C(2) 109(1) no . . . H(7) C(8) H(8) 109(1) no . . . H(7) C(8) H(9) 109(1) no . . . H(7) C(8) C(3) 109(1) no . . . H(8) C(8) H(9) 109(1) no . . . H(8) C(8) C(3) 109(1) no . . . H(9) C(8) C(3) 109(1) no . . . H(10) C(9) H(11) 109(1) no . . . H(10) C(9) H(12) 108(1) no . . . H(10) C(9) C(4) 109(1) no . . . H(11) C(9) H(12) 109(1) no . . . H(11) C(9) C(4) 109(1) no . . . H(12) C(9) C(4) 109(1) no . . . H(13) C(10) H(14) 108(1) no . . . H(13) C(10) H(15) 109(1) no . . . H(13) C(10) C(5) 109.5(9) no . . . H(14) C(10) H(15) 109(1) no . . . H(14) C(10) C(5) 109(1) no . . . H(15) C(10) C(5) 109(1) no . . . H(16) C(11) H(17) 109(1) no . . . H(16) C(11) S(1) 109(1) no . . . H(16) C(11) S(2) 109.0(9) no . . . H(17) C(11) S(1) 109.0(8) no . . . H(17) C(11) S(2) 108(1) no . . . S(1) C(11) S(2) 111.4(6) yes . . . C(13) C(12) H(18) 109(1) no . . . C(13) C(12) H(19) 108(1) no . . . C(13) C(12) S(2) 112.9(9) yes . . . H(18) C(12) H(19) 108(1) no . . . H(18) C(12) S(2) 108(1) no . . . H(19) C(12) S(2) 108(1) no . . . C(14) C(13) H(20) 108(1) no . . . C(14) C(13) H(21) 108(1) no . . . C(14) C(13) C(12) 114(1) yes . . . H(20) C(13) H(21) 109(1) no . . . H(20) C(13) C(12) 108(1) no . . . H(21) C(13) C(12) 108(1) no . . . H(22) C(14) H(23) 109(1) no . . . H(22) C(14) S(1) 108.7(9) no . . . H(22) C(14) C(13) 108(1) no . . . H(23) C(14) S(1) 109.0(9) no . . . H(23) C(14) C(13) 108(1) no . . . S(1) C(14) C(13) 112.4(8) yes . . . C(16) C(15) C(19) 108.4(8) yes . . . C(16) C(15) C(20) 125.4(8) yes . . . C(16) C(15) Rh(2) 71.4(5) yes . . . C(19) C(15) C(20) 126.1(8) yes . . . C(19) C(15) Rh(2) 71.3(5) yes . . . C(20) C(15) Rh(2) 125.6(7) yes . . . C(17) C(16) C(21) 125.2(9) yes . . . C(17) C(16) Rh(2) 71.8(5) yes . . . C(21) C(16) Rh(2) 127.3(7) yes . . . C(21) C(16) C(15) 126.5(9) yes . . . C(15) C(16) C(17) 108.1(8) yes . . . C(15) C(16) Rh(2) 70.1(5) yes . . . C(18) C(17) C(22) 124.1(9) yes . . . C(18) C(17) Rh(2) 68.9(5) yes . . . C(22) C(17) Rh(2) 125.5(7) yes . . . C(22) C(17) C(16) 127.4(8) yes . . . C(16) C(17) C(18) 108.5(8) yes . . . C(16) C(17) Rh(2) 70.1(5) yes . . . C(19) C(18) C(23) 126.9(8) yes . . . C(19) C(18) Rh(2) 71.4(5) yes . . . C(23) C(18) Rh(2) 127.5(7) yes . . . C(23) C(18) C(17) 125.4(9) yes . . . C(17) C(18) C(19) 107.3(8) yes . . . C(17) C(18) Rh(2) 72.4(5) yes . . . C(24) C(19) Rh(2) 128.0(7) yes . . . C(24) C(19) C(15) 123.9(8) yes . . . C(24) C(19) C(18) 128.5(8) yes . . . C(15) C(19) Rh(2) 69.9(5) yes . . . C(15) C(19) C(18) 107.6(7) yes . . . C(18) C(19) Rh(2) 69.4(5) yes . . . S(3) C(25) S(4) 113.5(6) yes . . . C(27) C(26) S(3) 116.5(6) yes . . . C(28) C(27) C(26) 104.3(8) yes . . . S(4) C(28) C(27) 115.2(8) 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Rh(1) S(1) C(11) 156.1(4) yes . . . . Cl(1) Rh(1) S(1) C(14) 49.2(4) yes . . . . Cl(2) Rh(1) S(1) C(11) 61.2(4) yes . . . . Cl(2) Rh(1) S(1) C(14) -45.7(4) yes . . . . C(1) Rh(1) S(1) C(11) -36.7(4) yes . . . . C(1) Rh(1) S(1) C(14) -143.6(4) yes . . . . C(2) Rh(1) S(1) C(11) -72.2(4) yes . . . . C(2) Rh(1) S(1) C(14) -179.1(4) yes . . . . C(3) Rh(1) S(1) C(11) -108.0(4) yes . . . . C(3) Rh(1) S(1) C(14) 145.1(4) yes . . . . C(4) Rh(1) S(1) C(11) -115.9(4) yes . . . . C(4) Rh(1) S(1) C(14) 137.2(4) yes . . . . C(5) Rh(1) S(1) C(11) -34.5(5) yes . . . . C(5) Rh(1) S(1) C(14) -141.5(4) yes . . . . Cl(1) Rh(1) C(1) C(2) 76.5(9) yes . . . . Cl(1) Rh(1) C(1) C(5) -38(1) yes . . . . Cl(1) Rh(1) C(1) C(6) -158.5(6) yes . . . . Cl(2) Rh(1) C(1) C(2) -160.0(5) yes . . . . Cl(2) Rh(1) C(1) C(5) 85.5(5) yes . . . . Cl(2) Rh(1) C(1) C(6) -35.0(8) yes . . . . S(1) Rh(1) C(1) C(2) -67.1(6) yes . . . . S(1) Rh(1) C(1) C(5) 178.4(5) yes . . . . S(1) Rh(1) C(1) C(6) 58.0(9) yes . . . . C(2) Rh(1) C(1) C(5) -114.5(7) yes . . . . C(2) Rh(1) C(1) C(6) 125(1) yes . . . . C(3) Rh(1) C(1) C(2) 35.8(5) yes . . . . C(3) Rh(1) C(1) C(5) -78.7(5) yes . . . . C(3) Rh(1) C(1) C(6) 160.9(9) yes . . . . C(4) Rh(1) C(1) C(2) 79.6(5) yes . . . . C(4) Rh(1) C(1) C(5) -34.9(5) yes . . . . C(4) Rh(1) C(1) C(6) -155.3(9) yes . . . . C(5) Rh(1) C(1) C(2) 114.5(7) yes . . . . C(5) Rh(1) C(1) C(6) -120(1) yes . . . . Cl(1) Rh(1) C(2) C(1) -150.9(4) yes . . . . Cl(1) Rh(1) C(2) C(3) -30.2(7) yes . . . . Cl(1) Rh(1) C(2) C(7) 88.3(9) yes . . . . Cl(2) Rh(1) C(2) C(1) 27.7(7) yes . . . . Cl(2) Rh(1) C(2) C(3) 148.4(5) yes . . . . Cl(2) Rh(1) C(2) C(7) -93.1(9) yes . . . . S(1) Rh(1) C(2) C(1) 121.5(5) yes . . . . S(1) Rh(1) C(2) C(3) -117.7(6) yes . . . . S(1) Rh(1) C(2) C(7) 0.8(9) yes . . . . C(1) Rh(1) C(2) C(3) 120.7(8) yes . . . . C(1) Rh(1) C(2) C(7) -120(1) yes . . . . C(3) Rh(1) C(2) C(1) -120.7(7) yes . . . . C(3) Rh(1) C(2) C(7) 118(1) yes . . . . C(4) Rh(1) C(2) C(1) -81.3(5) yes . . . . C(4) Rh(1) C(2) C(3) 39.4(5) yes . . . . C(4) Rh(1) C(2) C(7) 157(1) yes . . . . C(5) Rh(1) C(2) C(1) -39.8(5) yes . . . . C(5) Rh(1) C(2) C(3) 80.9(6) yes . . . . C(5) Rh(1) C(2) C(7) -160(1) yes . . . . Cl(1) Rh(1) C(3) C(2) 157.8(5) yes . . . . Cl(1) Rh(1) C(3) C(4) -86.1(5) yes . . . . Cl(1) Rh(1) C(3) C(8) 33(1) yes . . . . Cl(2) Rh(1) C(3) C(2) -80.8(9) yes . . . . Cl(2) Rh(1) C(3) C(4) 35(1) yes . . . . Cl(2) Rh(1) C(3) C(8) 154.5(8) yes . . . . S(1) Rh(1) C(3) C(2) 70.2(6) yes . . . . S(1) Rh(1) C(3) C(4) -173.7(4) yes . . . . S(1) Rh(1) C(3) C(8) -54(1) yes . . . . C(1) Rh(1) C(3) C(2) -36.4(5) yes . . . . C(1) Rh(1) C(3) C(4) 79.7(5) yes . . . . C(1) Rh(1) C(3) C(8) -161(1) yes . . . . C(2) Rh(1) C(3) C(4) 116.1(7) yes . . . . C(2) Rh(1) C(3) C(8) -124(1) yes . . . . C(4) Rh(1) C(3) C(2) -116.1(7) yes . . . . C(4) Rh(1) C(3) C(8) 119(1) yes . . . . C(5) Rh(1) C(3) C(2) -79.8(5) yes . . . . C(5) Rh(1) C(3) C(4) 36.2(4) yes . . . . C(5) Rh(1) C(3) C(8) 155(1) yes . . . . Cl(1) Rh(1) C(4) C(3) 97.5(5) yes . . . . Cl(1) Rh(1) C(4) C(5) -144.4(5) yes . . . . Cl(1) Rh(1) C(4) C(9) -22(1) yes . . . . Cl(2) Rh(1) C(4) C(3) -165.0(4) yes . . . . Cl(2) Rh(1) C(4) C(5) -46.9(6) yes . . . . Cl(2) Rh(1) C(4) C(9) 75(1) yes . . . . S(1) Rh(1) C(4) C(3) 11.6(8) yes . . . . S(1) Rh(1) C(4) C(5) 129.7(5) yes . . . . S(1) Rh(1) C(4) C(9) -108(1) yes . . . . C(1) Rh(1) C(4) C(3) -81.3(5) yes . . . . C(1) Rh(1) C(4) C(5) 36.8(5) yes . . . . C(1) Rh(1) C(4) C(9) 158(1) yes . . . . C(2) Rh(1) C(4) C(3) -38.1(4) yes . . . . C(2) Rh(1) C(4) C(5) 80.0(5) yes . . . . C(2) Rh(1) C(4) C(9) -157(1) yes . . . . C(3) Rh(1) C(4) C(5) 118.1(7) yes . . . . C(3) Rh(1) C(4) C(9) -119(1) yes . . . . C(5) Rh(1) C(4) C(3) -118.1(7) yes . . . . C(5) Rh(1) C(4) C(9) 122(1) yes . . . . Cl(1) Rh(1) C(5) C(1) 164.3(4) yes . . . . Cl(1) Rh(1) C(5) C(4) 43.4(6) yes . . . . Cl(1) Rh(1) C(5) C(10) -78.0(9) yes . . . . Cl(2) Rh(1) C(5) C(1) -98.1(5) yes . . . . Cl(2) Rh(1) C(5) C(4) 141.0(5) yes . . . . Cl(2) Rh(1) C(5) C(10) 19.6(8) yes . . . . S(1) Rh(1) C(5) C(1) -3.1(9) yes . . . . S(1) Rh(1) C(5) C(4) -124.0(6) yes . . . . S(1) Rh(1) C(5) C(10) 114.6(8) yes . . . . C(1) Rh(1) C(5) C(4) -120.9(7) yes . . . . C(1) Rh(1) C(5) C(10) 117(1) yes . . . . C(2) Rh(1) C(5) C(1) 39.5(5) yes . . . . C(2) Rh(1) C(5) C(4) -81.4(6) yes . . . . C(2) Rh(1) C(5) C(10) 157.2(9) yes . . . . C(3) Rh(1) C(5) C(1) 82.2(5) yes . . . . C(3) Rh(1) C(5) C(4) -38.6(5) yes . . . . C(3) Rh(1) C(5) C(10) -160.0(9) yes . . . . C(4) Rh(1) C(5) C(1) 120.9(7) yes . . . . C(4) Rh(1) C(5) C(10) -121(1) yes . . . . Cl(3) Rh(2) S(3) C(25) -55.4(4) yes . . . . Cl(3) Rh(2) S(3) C(26) 48.0(4) yes . . . . Cl(4) Rh(2) S(3) C(25) -149.2(4) yes . . . . Cl(4) Rh(2) S(3) C(26) -45.7(4) yes . . . . C(15) Rh(2) S(3) C(25) 113.1(4) yes . . . . C(15) Rh(2) S(3) C(26) -143.4(4) yes . . . . C(16) Rh(2) S(3) C(25) 122.8(4) yes . . . . C(16) Rh(2) S(3) C(26) -133.7(4) yes . . . . C(17) Rh(2) S(3) C(25) 41.1(4) yes . . . . C(17) Rh(2) S(3) C(26) 144.6(4) yes . . . . C(18) Rh(2) S(3) C(25) 41.9(4) yes . . . . C(18) Rh(2) S(3) C(26) 145.4(4) yes . . . . C(19) Rh(2) S(3) C(25) 76.9(4) yes . . . . C(19) Rh(2) S(3) C(26) -179.7(4) yes . . . . Cl(3) Rh(2) C(15) C(16) -38.5(9) yes . . . . Cl(3) Rh(2) C(15) C(19) 79.3(8) yes . . . . Cl(3) Rh(2) C(15) C(20) -159.1(6) yes . . . . Cl(4) Rh(2) C(15) C(16) 81.8(5) yes . . . . Cl(4) Rh(2) C(15) C(19) -160.4(5) yes . . . . Cl(4) Rh(2) C(15) C(20) -38.8(8) yes . . . . S(3) Rh(2) C(15) C(16) 171.8(5) yes . . . . S(3) Rh(2) C(15) C(19) -70.5(6) yes . . . . S(3) Rh(2) C(15) C(20) 51.1(8) yes . . . . C(16) Rh(2) C(15) C(19) 117.8(7) yes . . . . C(16) Rh(2) C(15) C(20) -120.7(9) yes . . . . C(17) Rh(2) C(15) C(16) -37.4(5) yes . . . . C(17) Rh(2) C(15) C(19) 80.4(5) yes . . . . C(17) Rh(2) C(15) C(20) -158.0(8) yes . . . . C(18) Rh(2) C(15) C(16) -80.3(5) yes . . . . C(18) Rh(2) C(15) C(19) 37.5(5) yes . . . . C(18) Rh(2) C(15) C(20) 159.0(8) yes . . . . C(19) Rh(2) C(15) C(16) -117.8(7) yes . . . . C(19) Rh(2) C(15) C(20) 121.5(9) yes . . . . Cl(3) Rh(2) C(16) C(15) 163.2(4) yes . . . . Cl(3) Rh(2) C(16) C(17) 45.4(5) yes . . . . Cl(3) Rh(2) C(16) C(21) -75.4(9) yes . . . . Cl(4) Rh(2) C(16) C(15) -101.5(5) yes . . . . Cl(4) Rh(2) C(16) C(17) 140.7(4) yes . . . . Cl(4) Rh(2) C(16) C(21) 19.9(9) yes . . . . S(3) Rh(2) C(16) C(15) -14.6(8) yes . . . . S(3) Rh(2) C(16) C(17) -132.5(5) yes . . . . S(3) Rh(2) C(16) C(21) 106.7(8) yes . . . . C(15) Rh(2) C(16) C(17) -117.8(6) yes . . . . C(15) Rh(2) C(16) C(21) 121(1) yes . . . . C(17) Rh(2) C(16) C(15) 117.8(6) yes . . . . C(17) Rh(2) C(16) C(21) -120(1) yes . . . . C(18) Rh(2) C(16) C(15) 81.2(5) yes . . . . C(18) Rh(2) C(16) C(17) -36.6(4) yes . . . . C(18) Rh(2) C(16) C(21) -157(1) yes . . . . C(19) Rh(2) C(16) C(15) 37.8(5) yes . . . . C(19) Rh(2) C(16) C(17) -80.0(4) yes . . . . C(19) Rh(2) C(16) C(21) 159(1) yes . . . . Cl(3) Rh(2) C(17) C(16) -142.7(4) yes . . . . Cl(3) Rh(2) C(17) C(18) 97.2(5) yes . . . . Cl(3) Rh(2) C(17) C(22) -20.4(8) yes . . . . Cl(4) Rh(2) C(17) C(16) -46.9(5) yes . . . . Cl(4) Rh(2) C(17) C(18) -166.9(5) yes . . . . Cl(4) Rh(2) C(17) C(22) 75.5(9) yes . . . . S(3) Rh(2) C(17) C(16) 121.3(6) yes . . . . S(3) Rh(2) C(17) C(18) 1.2(9) yes . . . . S(3) Rh(2) C(17) C(22) -116.4(7) yes . . . . C(15) Rh(2) C(17) C(16) 37.7(4) yes . . . . C(15) Rh(2) C(17) C(18) -82.4(5) yes . . . . C(15) Rh(2) C(17) C(22) 160.1(9) yes . . . . C(16) Rh(2) C(17) C(18) -120.1(6) yes . . . . C(16) Rh(2) C(17) C(22) 122(1) yes . . . . C(18) Rh(2) C(17) C(16) 120.1(6) yes . . . . C(18) Rh(2) C(17) C(22) -117(1) yes . . . . C(19) Rh(2) C(17) C(16) 81.0(4) yes . . . . C(19) Rh(2) C(17) C(18) -39.1(5) yes . . . . C(19) Rh(2) C(17) C(22) -156.7(9) yes . . . . Cl(3) Rh(2) C(18) C(17) -86.0(5) yes . . . . Cl(3) Rh(2) C(18) C(19) 158.2(5) yes . . . . Cl(3) Rh(2) C(18) C(23) 35.5(8) yes . . . . Cl(4) Rh(2) C(18) C(17) 29(1) yes . . . . Cl(4) Rh(2) C(18) C(19) -86.4(8) yes . . . . Cl(4) Rh(2) C(18) C(23) 150.9(6) yes . . . . S(3) Rh(2) C(18) C(17) -179.4(4) yes . . . . S(3) Rh(2) C(18) C(19) 64.9(5) yes . . . . S(3) Rh(2) C(18) C(23) -57.8(9) yes . . . . C(15) Rh(2) C(18) C(17) 78.6(5) yes . . . . C(15) Rh(2) C(18) C(19) -37.1(4) yes . . . . C(15) Rh(2) C(18) C(23) -159.8(9) yes . . . . C(16) Rh(2) C(18) C(17) 36.1(5) yes . . . . C(16) Rh(2) C(18) C(19) -79.7(5) yes . . . . C(16) Rh(2) C(18) C(23) 157.6(9) yes . . . . C(17) Rh(2) C(18) C(19) -115.8(7) yes . . . . C(17) Rh(2) C(18) C(23) 121(1) yes . . . . C(19) Rh(2) C(18) C(17) 115.8(7) yes . . . . C(19) Rh(2) C(18) C(23) -122(1) yes . . . . Cl(3) Rh(2) C(19) C(15) -148.5(5) yes . . . . Cl(3) Rh(2) C(19) C(18) -29.8(7) yes . . . . Cl(3) Rh(2) C(19) C(24) 93.5(9) yes . . . . Cl(4) Rh(2) C(19) C(15) 27.5(7) yes . . . . Cl(4) Rh(2) C(19) C(18) 146.2(5) yes . . . . Cl(4) Rh(2) C(19) C(24) -90.4(8) yes . . . . S(3) Rh(2) C(19) C(15) 117.4(5) yes . . . . S(3) Rh(2) C(19) C(18) -123.9(5) yes . . . . S(3) Rh(2) C(19) C(24) -0.6(8) yes . . . . C(15) Rh(2) C(19) C(18) 118.7(7) yes . . . . C(15) Rh(2) C(19) C(24) -117(1) yes . . . . C(16) Rh(2) C(19) C(15) -37.6(5) yes . . . . C(16) Rh(2) C(19) C(18) 81.1(5) yes . . . . C(16) Rh(2) C(19) C(24) -155.5(9) yes . . . . C(17) Rh(2) C(19) C(15) -80.0(5) yes . . . . C(17) Rh(2) C(19) C(18) 38.7(5) yes . . . . C(17) Rh(2) C(19) C(24) 162.1(9) yes . . . . C(18) Rh(2) C(19) C(15) -118.7(7) yes . . . . C(18) Rh(2) C(19) C(24) 123(1) yes . . . . Rh(1) S(1) C(11) S(2) -173.5(5) yes . . . . C(14) S(1) C(11) S(2) -61.9(6) yes . . . . Rh(1) S(1) C(14) C(13) 169.3(7) yes . . . . C(11) S(1) C(14) C(13) 58.2(8) yes . . . . C(12) S(2) C(11) S(1) 62.9(6) yes . . . . C(11) S(2) C(12) C(13) -60(1) yes . . . . Rh(2) S(3) C(25) S(4) 174.3(5) yes . . . . C(26) S(3) C(25) S(4) 63.3(6) yes . . . . Rh(2) S(3) C(26) C(27) -172.9(6) yes . . . . C(25) S(3) C(26) C(27) -64.3(8) yes . . . . C(28) S(4) C(25) S(3) -63.8(6) yes . . . . C(25) S(4) C(28) C(27) 64.0(8) yes . . . . Rh(1) C(1) C(2) C(3) -58.7(7) yes . . . . Rh(1) C(1) C(2) C(7) 120(1) yes . . . . C(5) C(1) C(2) Rh(1) 65.0(6) yes . . . . C(5) C(1) C(2) C(3) 6(1) yes . . . . C(5) C(1) C(2) C(7) -174(1) yes . . . . C(6) C(1) C(2) Rh(1) -124(1) yes . . . . C(6) C(1) C(2) C(3) 177.2(9) yes . . . . C(6) C(1) C(2) C(7) -3(1) yes . . . . Rh(1) C(1) C(5) C(4) 58.8(7) yes . . . . Rh(1) C(1) C(5) C(10) -119(1) yes . . . . C(2) C(1) C(5) Rh(1) -64.5(6) yes . . . . C(2) C(1) C(5) C(4) -5(1) yes . . . . C(2) C(1) C(5) C(10) 176.2(9) yes . . . . C(6) C(1) C(5) Rh(1) 124.1(9) yes . . . . C(6) C(1) C(5) C(4) -177.0(8) yes . . . . C(6) C(1) C(5) C(10) 4(1) yes . . . . Rh(1) C(2) C(3) C(4) -62.8(7) yes . . . . Rh(1) C(2) C(3) C(8) 127(1) yes . . . . C(1) C(2) C(3) Rh(1) 58.2(7) yes . . . . C(1) C(2) C(3) C(4) -4(1) yes . . . . C(1) C(2) C(3) C(8) -174(1) yes . . . . C(7) C(2) C(3) Rh(1) -121.1(9) yes . . . . C(7) C(2) C(3) C(4) 176.2(9) yes . . . . C(7) C(2) C(3) C(8) 6(1) yes . . . . Rh(1) C(3) C(4) C(5) -62.1(7) yes . . . . Rh(1) C(3) C(4) C(9) 121(1) yes . . . . C(2) C(3) C(4) Rh(1) 63.1(7) yes . . . . C(2) C(3) C(4) C(5) 1(1) yes . . . . C(2) C(3) C(4) C(9) -175(1) yes . . . . C(8) C(3) C(4) Rh(1) -126.3(9) yes . . . . C(8) C(3) C(4) C(5) 171.7(9) yes . . . . C(8) C(3) C(4) C(9) -5(1) yes . . . . Rh(1) C(4) C(5) C(1) -57.3(7) yes . . . . Rh(1) C(4) C(5) C(10) 120(1) yes . . . . C(3) C(4) C(5) Rh(1) 60.1(7) yes . . . . C(3) C(4) C(5) C(1) 2(1) yes . . . . C(3) C(4) C(5) C(10) -178(1) yes . . . . C(9) C(4) C(5) Rh(1) -123(1) yes . . . . C(9) C(4) C(5) C(1) 179.5(9) yes . . . . C(9) C(4) C(5) C(10) -2(1) yes . . . . S(2) C(12) C(13) C(14) 64(1) yes . . . . C(12) C(13) C(14) S(1) -63(1) yes . . . . Rh(2) C(15) C(16) C(17) 62.1(7) yes . . . . Rh(2) C(15) C(16) C(21) -122(1) yes . . . . C(19) C(15) C(16) Rh(2) -62.1(6) yes . . . . C(19) C(15) C(16) C(17) 0(1) yes . . . . C(19) C(15) C(16) C(21) 175.6(9) yes . . . . C(20) C(15) C(16) Rh(2) 121.0(9) yes . . . . C(20) C(15) C(16) C(17) -176.9(8) yes . . . . C(20) C(15) C(16) C(21) -1(1) yes . . . . Rh(2) C(15) C(19) C(18) -59.5(7) yes . . . . Rh(2) C(15) C(19) C(24) 122(1) yes . . . . C(16) C(15) C(19) Rh(2) 62.1(6) yes . . . . C(16) C(15) C(19) C(18) 2(1) yes . . . . C(16) C(15) C(19) C(24) -175.0(9) yes . . . . C(20) C(15) C(19) Rh(2) -121.0(9) yes . . . . C(20) C(15) C(19) C(18) 179.6(9) yes . . . . C(20) C(15) C(19) C(24) 1(1) yes . . . . Rh(2) C(16) C(17) C(18) 58.3(7) yes . . . . Rh(2) C(16) C(17) C(22) -120(1) yes . . . . C(15) C(16) C(17) Rh(2) -61.0(7) yes . . . . C(15) C(16) C(17) C(18) -2(1) yes . . . . C(15) C(16) C(17) C(22) 178.9(9) yes . . . . C(21) C(16) C(17) Rh(2) 123.3(9) yes . . . . C(21) C(16) C(17) C(18) -178.4(9) yes . . . . C(21) C(16) C(17) C(22) 3(1) yes . . . . Rh(2) C(17) C(18) C(19) 63.4(7) yes . . . . Rh(2) C(17) C(18) C(23) -123(1) yes . . . . C(16) C(17) C(18) Rh(2) -59.1(6) yes . . . . C(16) C(17) C(18) C(19) 4(1) yes . . . . C(16) C(17) C(18) C(23) 177.0(9) yes . . . . C(22) C(17) C(18) Rh(2) 119.4(9) yes . . . . C(22) C(17) C(18) C(19) -177.3(8) yes . . . . C(22) C(17) C(18) C(23) -4(1) yes . . . . Rh(2) C(18) C(19) C(15) 59.8(7) yes . . . . Rh(2) C(18) C(19) C(24) -122(1) yes . . . . C(17) C(18) C(19) Rh(2) -64.0(7) yes . . . . C(17) C(18) C(19) C(15) -4(1) yes . . . . C(17) C(18) C(19) C(24) 173(1) yes . . . . C(23) C(18) C(19) Rh(2) 123(1) yes . . . . C(23) C(18) C(19) C(15) -176.8(9) yes . . . . C(23) C(18) C(19) C(24) 0(1) yes . . . . S(3) C(26) C(27) C(28) 66(1) yes . . . . C(26) C(27) C(28) S(4) -65.8(9) yes . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Rh(1) Cl(1) 2.428(2) yes . 55501 Rh(1) Cl(2) 2.402(3) yes . 55501 Rh(1) S(1) 2.386(3) yes . 55501 Rh(1) C(1) 2.133(8) yes . 55501 Rh(1) C(2) 2.171(9) yes . 55501 Rh(1) C(3) 2.15(1) yes . 55501 Rh(1) C(4) 2.18(1) yes . 55501 Rh(1) C(5) 2.20(1) yes . 55501 Rh(1) C(6) 3.276(9) yes . 55501 Rh(1) C(7) 3.30(1) yes . 55501 Rh(1) C(8) 3.30(1) yes . 55501 Rh(1) C(9) 3.32(1) yes . 55501 Rh(1) C(10) 3.31(1) yes . 55501 Rh(1) C(11) 3.39(1) yes . 55501 Rh(1) C(14) 3.40(1) yes . 55501 Rh(2) Cl(3) 2.423(3) yes . 55501 Rh(2) Cl(4) 2.413(3) yes . 55501 Rh(2) S(3) 2.389(3) yes . 55501 Rh(2) C(15) 2.152(8) yes . 55501 Rh(2) C(16) 2.17(1) yes . 55501 Rh(2) C(17) 2.191(9) yes . 55501 Rh(2) C(18) 2.14(1) yes . 55501 Rh(2) C(19) 2.171(8) yes . 55501 Rh(2) C(20) 3.28(1) yes . 55501 Rh(2) C(21) 3.29(1) yes . 55501 Rh(2) C(22) 3.28(1) yes . 55501 Rh(2) C(23) 3.26(1) yes . 55501 Rh(2) C(24) 3.303(9) yes . 55501 Rh(2) C(25) 3.36(1) yes . 55501 Rh(2) C(26) 3.40(1) yes . 55501 Cl(1) Rh(1) 2.428(2) yes . 55501 Cl(1) Cl(2) 3.559(4) yes . 55501 Cl(1) S(1) 3.264(4) yes . 55501 Cl(1) C(3) 3.43(1) yes . 55501 Cl(1) C(4) 3.34(1) yes . 55501 Cl(1) C(9) 3.50(1) yes . 55501 Cl(1) C(14) 3.29(1) yes . 55501 Cl(2) Rh(1) 2.402(3) yes . 55501 Cl(2) Cl(1) 3.559(4) yes . 55501 Cl(2) S(1) 3.382(4) yes . 55501 Cl(2) C(1) 3.410(9) yes . 55501 Cl(2) C(5) 3.33(1) yes . 55501 Cl(2) C(9) 3.47(1) yes . 54502 Cl(2) C(10) 3.46(1) yes . 55501 Cl(2) C(14) 3.39(1) yes . 55501 Cl(2) C(24) 3.60(1) yes . 44402 Cl(3) Rh(2) 2.423(3) yes . 55501 Cl(3) Cl(4) 3.529(4) yes . 55501 Cl(3) S(3) 3.414(4) yes . 55501 Cl(3) C(17) 3.341(9) yes . 55501 Cl(3) C(18) 3.41(1) yes . 55501 Cl(3) C(22) 3.44(1) yes . 55501 Cl(3) C(25) 3.52(1) yes . 55501 Cl(3) C(26) 3.46(1) yes . 55501 Cl(4) Rh(2) 2.413(3) yes . 55501 Cl(4) Cl(3) 3.529(4) yes . 55501 Cl(4) S(3) 3.310(4) yes . 55501 Cl(4) C(15) 3.455(9) yes . 55501 Cl(4) C(16) 3.28(1) yes . 55501 Cl(4) C(21) 3.41(1) yes . 55501 Cl(4) C(22) 3.50(1) yes . 44402 Cl(4) C(26) 3.31(1) yes . 55501 S(1) Rh(1) 2.386(3) yes . 55501 S(1) Cl(1) 3.264(4) yes . 55501 S(1) Cl(2) 3.382(4) yes . 55501 S(1) S(2) 2.984(4) yes . 55501 S(1) C(2) 3.34(1) yes . 55501 S(1) C(7) 3.45(1) yes . 55501 S(1) C(11) 1.83(1) yes . 55501 S(1) C(12) 3.32(1) yes . 55501 S(1) C(13) 2.81(1) yes . 55501 S(1) C(14) 1.83(1) yes . 55501 S(2) S(1) 2.984(4) yes . 55501 S(2) C(12) 1.79(1) yes . 55501 S(2) C(13) 2.80(1) yes . 55501 S(2) C(14) 3.33(1) yes . 55501 S(3) Rh(2) 2.389(3) yes . 55501 S(3) Cl(3) 3.414(4) yes . 55501 S(3) Cl(4) 3.310(4) yes . 55501 S(3) S(4) 3.006(5) yes . 55501 S(3) C(19) 3.34(1) yes . 55501 S(3) C(24) 3.47(1) yes . 55501 S(3) C(25) 1.82(1) yes . 55501 S(3) C(26) 1.80(1) yes . 55501 S(3) C(27) 2.900(9) yes . 55501 S(3) C(28) 3.32(1) yes . 55501 S(4) S(3) 3.006(5) yes . 55501 S(4) C(26) 3.30(1) yes . 55501 S(4) C(27) 2.912(9) yes . 55501 S(4) C(28) 1.81(1) yes . 55501 C(1) Rh(1) 2.133(8) yes . 55501 C(1) Cl(2) 3.410(9) yes . 55501 C(1) C(3) 2.32(1) yes . 55501 C(1) C(4) 2.32(1) yes . 55501 C(1) C(7) 2.63(1) yes . 55501 C(1) C(10) 2.62(1) yes . 55501 C(2) Rh(1) 2.171(9) yes . 55501 C(2) S(1) 3.34(1) yes . 55501 C(2) C(4) 2.32(1) yes . 55501 C(2) C(5) 2.32(1) yes . 55501 C(2) C(6) 2.65(1) yes . 55501 C(2) C(8) 2.60(2) yes . 55501 C(3) Rh(1) 2.15(1) yes . 55501 C(3) Cl(1) 3.43(1) yes . 55501 C(3) C(1) 2.32(1) yes . 55501 C(3) C(5) 2.32(1) yes . 55501 C(3) C(7) 2.59(1) yes . 55501 C(3) C(9) 2.66(2) yes . 55501 C(4) Rh(1) 2.18(1) yes . 55501 C(4) Cl(1) 3.34(1) yes . 55501 C(4) C(1) 2.32(1) yes . 55501 C(4) C(2) 2.32(1) yes . 55501 C(4) C(8) 2.60(2) yes . 55501 C(4) C(10) 2.59(2) yes . 55501 C(5) Rh(1) 2.20(1) yes . 55501 C(5) Cl(2) 3.33(1) yes . 55501 C(5) C(2) 2.32(1) yes . 55501 C(5) C(3) 2.32(1) yes . 55501 C(5) C(6) 2.62(1) yes . 55501 C(5) C(9) 2.59(2) yes . 55501 C(6) Rh(1) 3.276(9) yes . 55501 C(6) C(2) 2.65(1) yes . 55501 C(6) C(5) 2.62(1) yes . 55501 C(6) C(7) 3.27(2) yes . 55501 C(6) C(10) 3.16(2) yes . 55501 C(7) Rh(1) 3.30(1) yes . 55501 C(7) S(1) 3.45(1) yes . 55501 C(7) C(1) 2.63(1) yes . 55501 C(7) C(3) 2.59(1) yes . 55501 C(7) C(6) 3.27(2) yes . 55501 C(7) C(8) 3.18(2) yes . 55501 C(8) Rh(1) 3.30(1) yes . 55501 C(8) C(2) 2.60(2) yes . 55501 C(8) C(4) 2.60(2) yes . 55501 C(8) C(7) 3.18(2) yes . 55501 C(8) C(9) 3.18(2) yes . 55501 C(9) Rh(1) 3.32(1) yes . 55501 C(9) Cl(1) 3.50(1) yes . 55501 C(9) Cl(2) 3.47(1) yes . 55502 C(9) C(3) 2.66(2) yes . 55501 C(9) C(5) 2.59(2) yes . 55501 C(9) C(8) 3.18(2) yes . 55501 C(9) C(10) 3.18(2) yes . 55501 C(10) Rh(1) 3.31(1) yes . 55501 C(10) Cl(2) 3.46(1) yes . 55501 C(10) C(1) 2.62(1) yes . 55501 C(10) C(4) 2.59(2) yes . 55501 C(10) C(6) 3.16(2) yes . 55501 C(10) C(9) 3.18(2) yes . 55501 C(11) Rh(1) 3.39(1) yes . 55501 C(11) S(1) 1.83(1) yes . 55501 C(11) C(12) 2.76(2) yes . 55501 C(11) C(13) 3.19(2) yes . 55501 C(11) C(14) 2.81(1) yes . 55501 C(12) S(1) 3.32(1) yes . 55501 C(12) S(2) 1.79(1) yes . 55501 C(12) C(11) 2.76(2) yes . 55501 C(12) C(13) 1.56(2) yes . 55501 C(12) C(14) 2.61(2) yes . 55501 C(13) S(1) 2.81(1) yes . 55501 C(13) S(2) 2.80(1) yes . 55501 C(13) C(11) 3.19(2) yes . 55501 C(13) C(12) 1.56(2) yes . 55501 C(13) C(14) 1.55(2) yes . 55501 C(14) Rh(1) 3.40(1) yes . 55501 C(14) Cl(1) 3.29(1) yes . 55501 C(14) Cl(2) 3.39(1) yes . 55501 C(14) S(1) 1.83(1) yes . 55501 C(14) S(2) 3.33(1) yes . 55501 C(14) C(11) 2.81(1) yes . 55501 C(14) C(12) 2.61(2) yes . 55501 C(14) C(13) 1.55(2) yes . 55501 C(15) Rh(2) 2.152(8) yes . 55501 C(15) Cl(4) 3.455(9) yes . 55501 C(15) C(17) 2.31(1) yes . 55501 C(15) C(18) 2.32(1) yes . 55501 C(15) C(21) 2.60(1) yes . 55501 C(15) C(24) 2.58(1) yes . 55501 C(16) Rh(2) 2.17(1) yes . 55501 C(16) Cl(4) 3.28(1) yes . 55501 C(16) C(18) 2.32(1) yes . 55501 C(16) C(19) 2.32(1) yes . 55501 C(16) C(20) 2.62(1) yes . 55501 C(16) C(22) 2.61(2) yes . 55501 C(17) Rh(2) 2.191(9) yes . 55501 C(17) Cl(3) 3.341(9) yes . 55501 C(17) C(15) 2.31(1) yes . 55501 C(17) C(19) 2.32(1) yes . 55501 C(17) C(21) 2.58(1) yes . 55501 C(17) C(23) 2.59(1) yes . 55501 C(18) Rh(2) 2.14(1) yes . 55501 C(18) Cl(3) 3.41(1) yes . 55501 C(18) C(15) 2.32(1) yes . 55501 C(18) C(16) 2.32(1) yes . 55501 C(18) C(22) 2.58(1) yes . 55501 C(18) C(24) 2.64(1) yes . 55501 C(19) Rh(2) 2.171(8) yes . 55501 C(19) S(3) 3.34(1) yes . 55501 C(19) C(16) 2.32(1) yes . 55501 C(19) C(17) 2.32(1) yes . 55501 C(19) C(20) 2.63(2) yes . 55501 C(19) C(23) 2.61(1) yes . 55501 C(20) Rh(2) 3.28(1) yes . 55501 C(20) C(16) 2.62(1) yes . 55501 C(20) C(19) 2.63(2) yes . 55501 C(20) C(21) 3.19(2) yes . 55501 C(20) C(24) 3.16(2) yes . 55501 C(21) Rh(2) 3.29(1) yes . 55501 C(21) Cl(4) 3.41(1) yes . 55501 C(21) C(15) 2.60(1) yes . 55501 C(21) C(17) 2.58(1) yes . 55501 C(21) C(20) 3.19(2) yes . 55501 C(21) C(22) 3.18(2) yes . 55501 C(22) Rh(2) 3.28(1) yes . 55501 C(22) Cl(3) 3.44(1) yes . 55501 C(22) Cl(4) 3.50(1) yes . 45402 C(22) C(16) 2.61(2) yes . 55501 C(22) C(18) 2.58(1) yes . 55501 C(22) C(21) 3.18(2) yes . 55501 C(22) C(23) 3.13(1) yes . 55501 C(23) Rh(2) 3.26(1) yes . 55501 C(23) C(17) 2.59(1) yes . 55501 C(23) C(19) 2.61(1) yes . 55501 C(23) C(22) 3.13(1) yes . 55501 C(23) C(24) 3.26(2) yes . 55501 C(24) Rh(2) 3.303(9) yes . 55501 C(24) Cl(2) 3.60(1) yes . 45402 C(24) S(3) 3.47(1) yes . 55501 C(24) C(15) 2.58(1) yes . 55501 C(24) C(18) 2.64(1) yes . 55501 C(24) C(20) 3.16(2) yes . 55501 C(24) C(23) 3.26(2) yes . 55501 C(25) Rh(2) 3.36(1) yes . 55501 C(25) Cl(3) 3.52(1) yes . 55501 C(25) S(3) 1.82(1) yes . 55501 C(25) C(26) 2.72(1) yes . 55501 C(25) C(27) 3.27(1) yes . 55501 C(25) C(28) 2.72(2) yes . 55501 C(26) Rh(2) 3.40(1) yes . 55501 C(26) Cl(3) 3.46(1) yes . 55501 C(26) Cl(4) 3.31(1) yes . 55501 C(26) S(3) 1.80(1) yes . 55501 C(26) S(4) 3.30(1) yes . 55501 C(26) C(25) 2.72(1) yes . 55501 C(26) C(27) 1.61(1) yes . 55501 C(26) C(28) 2.56(2) yes . 55501 C(27) S(3) 2.900(9) yes . 55501 C(27) S(4) 2.912(9) yes . 55501 C(27) C(25) 3.27(1) yes . 55501 C(27) C(26) 1.61(1) yes . 55501 C(27) C(28) 1.64(2) yes . 55501 C(28) S(3) 3.32(1) yes . 55501 C(28) S(4) 1.81(1) yes . 55501 C(28) C(25) 2.72(2) yes . 55501 C(28) C(26) 2.56(2) yes . 55501 C(28) C(27) 1.64(2) yes . 55501 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data_afc5s.xtl_master_file_c _database_code_CSD 211818 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jul 8 00:14:10 2003' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 426.42 _chemical_formula_analytical ? _chemical_formula_sum 'C14 H22 Cl2 S2 Ru ' _chemical_formula_moiety 'C14 H22 Cl2 S2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.174(2) _cell_length_b 11.683(1) _cell_length_c 16.374(2) _cell_angle_alpha 90 _cell_angle_beta 92.62(1) _cell_angle_gamma 90 _cell_volume 1753.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 299.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 13.4 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? 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 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour brown _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.615 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864.00 _exptl_absorpt_coefficient_mu 1.422 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.908 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 299.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% -0.01 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 1 -3 0 2 -1 -1 2 0 _diffrn_reflns_number 3358 _reflns_number_total 3074 _reflns_number_gt 1448 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.014 _diffrn_reflns_av_sigmaI/netI 0.111 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.03779 _diffrn_orient_matrix_UB_12 0.08027 _diffrn_orient_matrix_UB_13 0.00231 _diffrn_orient_matrix_UB_21 0.09383 _diffrn_orient_matrix_UB_22 -0.02636 _diffrn_orient_matrix_UB_23 -0.02246 _diffrn_orient_matrix_UB_31 -0.04094 _diffrn_orient_matrix_UB_32 0.01368 _diffrn_orient_matrix_UB_33 -0.05681 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; 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) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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 Ru(1) Ru 0.1318(1) 0.06875(8) 0.15583(7) 0.0628(4) Uani 1.00 d . . . Cl(1) Cl -0.0310(7) -0.0760(4) 0.1997(3) 0.120(2) Uani 1.00 d . . . Cl(2) Cl 0.2848(6) -0.0853(3) 0.1130(3) 0.100(2) Uani 1.00 d . . . S(1) S 0.2495(6) 0.0234(3) 0.2839(3) 0.097(2) Uani 1.00 d . . . S(2) S 0.247(2) 0.0635(10) 0.4623(5) 0.365(8) Uani 1.00 d . . . C(1) C 0.210(2) 0.181(1) 0.065(1) 0.068(6) Uani 1.00 d . . . C(2) C 0.079(2) 0.1387(10) 0.0343(8) 0.057(5) Uani 1.00 d . . . C(3) C -0.046(2) 0.148(1) 0.080(1) 0.070(5) Uani 1.00 d . . . C(4) C -0.041(2) 0.205(1) 0.157(1) 0.074(6) Uani 1.00 d . . . C(5) C 0.096(3) 0.247(1) 0.184(1) 0.091(7) Uani 1.00 d . . . C(6) C 0.224(2) 0.238(1) 0.142(1) 0.069(6) Uani 1.00 d . . . C(7) C 0.342(3) 0.166(2) 0.016(2) 0.128(10) Uani 1.00 d . . . C(8) C 0.347(3) 0.225(5) -0.054(2) 0.26(2) Uani 1.00 d . . . C(9) C 0.478(4) 0.182(5) 0.064(2) 0.30(2) Uani 1.00 d . . . C(10) C -0.177(3) 0.214(3) 0.203(2) 0.16(1) Uani 1.00 d . . . C(11) C 0.149(4) 0.086(2) 0.365(1) 0.19(1) Uani 1.00 d . . . C(12) C 0.452(3) 0.106(2) 0.419(2) 0.118(7) Uiso 1.00 d . . . C(13) C 0.544(3) 0.060(2) 0.368(2) 0.131(8) Uiso 1.00 d . . . C(14) C 0.405(3) 0.106(2) 0.299(2) 0.155(9) Uiso 1.00 d . . . H(1) H 0.0728 0.1028 -0.0178 0.0679 Uiso 1.00 calc . . . H(2) H -0.1351 0.1165 0.0586 0.0839 Uiso 1.00 calc . . . H(3) H 0.1023 0.2843 0.2360 0.1092 Uiso 1.00 calc . . . H(4) H 0.3141 0.2676 0.1626 0.0828 Uiso 1.00 calc . . . H(5) H 0.3416 0.0880 0.0003 0.1535 Uiso 1.00 calc . . . H(6) H 0.3600 0.3044 -0.0425 0.3065 Uiso 1.00 calc . . . H(7) H 0.4260 0.1986 -0.0846 0.3065 Uiso 1.00 calc . . . H(8) H 0.2581 0.2148 -0.0855 0.3065 Uiso 1.00 calc . . . H(9) H 0.4735 0.1403 0.1137 0.3633 Uiso 1.00 calc . . . H(10) H 0.5567 0.1546 0.0339 0.3633 Uiso 1.00 calc . . . H(11) H 0.4913 0.2609 0.0757 0.3633 Uiso 1.00 calc . . . H(12) H -0.1569 0.2536 0.2526 0.1968 Uiso 1.00 calc . . . H(13) H -0.2491 0.2549 0.1707 0.1968 Uiso 1.00 calc . . . H(14) H -0.2123 0.1395 0.2138 0.1968 Uiso 1.00 calc . . . H(15) H 0.1378 0.1654 0.3550 0.2255 Uiso 1.00 calc . . . H(16) H 0.0559 0.0506 0.3657 0.2255 Uiso 1.00 calc . . . H(17) H 0.4351 0.1798 0.3954 0.1420 Uiso 1.00 calc . . . H(18) H 0.5110 0.1135 0.4676 0.1420 Uiso 1.00 calc . . . H(19) H 0.6359 0.0964 0.3640 0.1569 Uiso 1.00 calc . . . H(20) H 0.5578 -0.0206 0.3717 0.1569 Uiso 1.00 calc . . . H(21) H 0.4465 0.1146 0.2473 0.1864 Uiso 1.00 calc . . . H(22) H 0.3740 0.1791 0.3176 0.1864 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 Ru(1) 0.104(1) 0.0313(5) 0.0497(7) -0.0039(7) -0.0285(6) -0.0012(6) Cl(1) 0.183(5) 0.073(3) 0.102(4) -0.053(3) -0.026(4) 0.019(3) Cl(2) 0.161(5) 0.047(2) 0.090(3) 0.030(3) -0.023(3) -0.008(2) S(1) 0.183(5) 0.035(2) 0.065(3) 0.000(2) -0.061(3) 0.003(2) S(2) 0.76(3) 0.24(1) 0.077(5) 0.25(2) -0.11(1) -0.016(6) C(1) 0.07(1) 0.041(8) 0.10(1) 0.014(8) 0.04(1) 0.020(8) C(2) 0.09(1) 0.035(7) 0.048(9) -0.004(8) -0.017(9) 0.004(6) C(3) 0.08(1) 0.053(8) 0.07(1) 0.013(8) -0.02(1) 0.009(8) C(4) 0.08(1) 0.08(1) 0.06(1) 0.018(10) -0.01(1) 0.023(9) C(5) 0.17(2) 0.036(8) 0.06(1) 0.03(1) -0.04(1) -0.007(7) C(6) 0.09(1) 0.035(7) 0.08(1) -0.011(8) -0.042(10) -0.002(8) C(7) 0.13(2) 0.12(2) 0.13(2) -0.02(2) -0.05(2) 0.06(1) C(8) 0.11(2) 0.54(7) 0.13(2) 0.05(3) 0.04(2) 0.07(4) C(9) 0.13(3) 0.62(9) 0.17(3) 0.03(4) 0.08(2) -0.09(4) C(10) 0.15(2) 0.20(3) 0.14(2) 0.09(2) 0.02(2) -0.02(2) C(11) 0.38(4) 0.12(2) 0.06(1) 0.10(2) -0.05(2) 0.00(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1448 _refine_ls_number_parameters 157 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0636 _refine_ls_R_factor_gt 0.0636 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0892 _refine_ls_wR_factor_gt 0.0892 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.782 _refine_ls_shift/su_max 0.0062 _refine_ls_shift/su_mean 0.0005 _refine_diff_density_min -0.48 _refine_diff_density_max 0.71 #------------------------------------------------------------------------------ _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 Ru(1) Cl(1) 2.389(5) 1_555 1_555 yes Ru(1) Cl(2) 2.406(4) 1_555 1_555 yes Ru(1) S(1) 2.375(4) 1_555 1_555 yes Ru(1) C(1) 2.13(1) 1_555 1_555 yes Ru(1) C(2) 2.18(1) 1_555 1_555 yes Ru(1) C(3) 2.21(1) 1_555 1_555 yes Ru(1) C(4) 2.25(2) 1_555 1_555 yes Ru(1) C(5) 2.16(1) 1_555 1_555 yes Ru(1) C(6) 2.16(1) 1_555 1_555 yes S(1) C(11) 1.80(3) 1_555 1_555 yes S(1) C(14) 1.73(3) 1_555 1_555 yes S(2) C(11) 1.82(2) 1_555 1_555 yes S(2) C(12) 2.10(3) 1_555 1_555 yes C(1) C(2) 1.38(2) 1_555 1_555 yes C(1) C(6) 1.42(2) 1_555 1_555 yes C(1) C(7) 1.50(3) 1_555 1_555 yes C(2) C(3) 1.39(2) 1_555 1_555 yes C(3) C(4) 1.43(2) 1_555 1_555 yes C(4) C(5) 1.41(2) 1_555 1_555 yes C(4) C(10) 1.49(3) 1_555 1_555 yes C(5) C(6) 1.39(3) 1_555 1_555 yes C(7) C(8) 1.34(4) 1_555 1_555 yes C(7) C(9) 1.45(4) 1_555 1_555 yes C(12) C(13) 1.33(3) 1_555 1_555 yes C(13) C(14) 1.75(3) 1_555 1_555 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) Ru(1) Cl(2) 86.5(2) 1_555 1_555 1_555 yes Cl(1) Ru(1) S(1) 80.9(2) 1_555 1_555 1_555 yes Cl(1) Ru(1) C(1) 151.7(5) 1_555 1_555 1_555 yes Cl(1) Ru(1) C(2) 114.9(4) 1_555 1_555 1_555 yes Cl(1) Ru(1) C(3) 90.7(5) 1_555 1_555 1_555 yes Cl(1) Ru(1) C(4) 92.8(5) 1_555 1_555 1_555 yes Cl(1) Ru(1) C(5) 120.9(7) 1_555 1_555 1_555 yes Cl(1) Ru(1) C(6) 158.5(6) 1_555 1_555 1_555 yes Cl(2) Ru(1) S(1) 81.0(2) 1_555 1_555 1_555 yes Cl(2) Ru(1) C(1) 92.2(4) 1_555 1_555 1_555 yes Cl(2) Ru(1) C(2) 97.1(4) 1_555 1_555 1_555 yes Cl(2) Ru(1) C(3) 125.0(5) 1_555 1_555 1_555 yes Cl(2) Ru(1) C(4) 162.3(5) 1_555 1_555 1_555 yes Cl(2) Ru(1) C(5) 151.6(7) 1_555 1_555 1_555 yes Cl(2) Ru(1) C(6) 114.6(6) 1_555 1_555 1_555 yes S(1) Ru(1) C(1) 126.9(5) 1_555 1_555 1_555 yes S(1) Ru(1) C(2) 164.0(5) 1_555 1_555 1_555 yes S(1) Ru(1) C(3) 152.4(5) 1_555 1_555 1_555 yes S(1) Ru(1) C(4) 116.4(5) 1_555 1_555 1_555 yes S(1) Ru(1) C(5) 95.3(4) 1_555 1_555 1_555 yes S(1) Ru(1) C(6) 97.8(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.1(5) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 67.0(6) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 80.1(6) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 67.5(7) 1_555 1_555 1_555 yes C(1) Ru(1) C(6) 38.6(6) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.9(6) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 67.2(6) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 78.9(5) 1_555 1_555 1_555 yes C(2) Ru(1) C(6) 68.5(5) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.2(6) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 66.5(6) 1_555 1_555 1_555 yes C(3) Ru(1) C(6) 80.5(6) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 37.1(6) 1_555 1_555 1_555 yes C(4) Ru(1) C(6) 68.4(7) 1_555 1_555 1_555 yes C(5) Ru(1) C(6) 37.6(7) 1_555 1_555 1_555 yes Ru(1) S(1) C(11) 109.3(8) 1_555 1_555 1_555 yes Ru(1) S(1) C(14) 109.8(10) 1_555 1_555 1_555 yes C(11) S(1) C(14) 96(1) 1_555 1_555 1_555 yes C(11) S(2) C(12) 94(1) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 73.6(8) 1_555 1_555 1_555 yes Ru(1) C(1) C(6) 71.9(9) 1_555 1_555 1_555 yes Ru(1) C(1) C(7) 127(1) 1_555 1_555 1_555 yes C(2) C(1) C(6) 122(1) 1_555 1_555 1_555 yes C(2) C(1) C(7) 118(1) 1_555 1_555 1_555 yes C(6) C(1) C(7) 119(1) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 69.3(8) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 72.6(8) 1_555 1_555 1_555 yes Ru(1) C(2) H(1) 131.3(9) 1_555 1_555 1_555 no C(1) C(2) C(3) 120(1) 1_555 1_555 1_555 yes C(1) C(2) H(1) 118(1) 1_555 1_555 1_555 no C(3) C(2) H(1) 121(1) 1_555 1_555 1_555 no Ru(1) C(3) C(2) 70.5(8) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 72.9(9) 1_555 1_555 1_555 yes Ru(1) C(3) H(2) 128(1) 1_555 1_555 1_555 no C(2) C(3) C(4) 121(1) 1_555 1_555 1_555 yes C(2) C(3) H(2) 118(1) 1_555 1_555 1_555 no C(4) C(3) H(2) 119(2) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 69.9(9) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 68.0(9) 1_555 1_555 1_555 yes Ru(1) C(4) C(10) 131(1) 1_555 1_555 1_555 yes C(3) C(4) C(5) 115(1) 1_555 1_555 1_555 yes C(3) C(4) C(10) 119(1) 1_555 1_555 1_555 yes C(5) C(4) C(10) 124(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 74.9(9) 1_555 1_555 1_555 yes Ru(1) C(5) C(6) 71.2(9) 1_555 1_555 1_555 yes Ru(1) C(5) H(3) 130(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 124(1) 1_555 1_555 1_555 yes C(4) C(5) H(3) 117(2) 1_555 1_555 1_555 no C(6) C(5) H(3) 117(2) 1_555 1_555 1_555 no Ru(1) C(6) C(1) 69.5(8) 1_555 1_555 1_555 yes Ru(1) C(6) C(5) 71.2(9) 1_555 1_555 1_555 yes Ru(1) C(6) H(4) 128(1) 1_555 1_555 1_555 no C(1) C(6) C(5) 115(1) 1_555 1_555 1_555 yes C(1) C(6) H(4) 121(2) 1_555 1_555 1_555 no C(5) C(6) H(4) 122(1) 1_555 1_555 1_555 no C(1) C(7) C(8) 117(2) 1_555 1_555 1_555 yes C(1) C(7) C(9) 113(2) 1_555 1_555 1_555 yes C(1) C(7) H(5) 109(2) 1_555 1_555 1_555 no C(8) C(7) C(9) 109(3) 1_555 1_555 1_555 yes C(8) C(7) H(5) 99(3) 1_555 1_555 1_555 no C(9) C(7) H(5) 106(2) 1_555 1_555 1_555 no C(7) C(8) H(6) 103(2) 1_555 1_555 1_555 no C(7) C(8) H(7) 117(3) 1_555 1_555 1_555 no C(7) C(8) H(8) 115(3) 1_555 1_555 1_555 no H(6) C(8) H(7) 102(3) 1_555 1_555 1_555 no H(6) C(8) H(8) 103(3) 1_555 1_555 1_555 no H(7) C(8) H(8) 111(3) 1_555 1_555 1_555 no C(7) C(9) H(9) 109(3) 1_555 1_555 1_555 no C(7) C(9) H(10) 115(3) 1_555 1_555 1_555 no C(7) C(9) H(11) 111(4) 1_555 1_555 1_555 no H(9) C(9) H(10) 103(4) 1_555 1_555 1_555 no H(9) C(9) H(11) 107(3) 1_555 1_555 1_555 no H(10) C(9) H(11) 109(4) 1_555 1_555 1_555 no C(4) C(10) H(12) 114(2) 1_555 1_555 1_555 no C(4) C(10) H(13) 113(2) 1_555 1_555 1_555 no C(4) C(10) H(14) 112(2) 1_555 1_555 1_555 no H(12) C(10) H(13) 105(2) 1_555 1_555 1_555 no H(12) C(10) H(14) 105(2) 1_555 1_555 1_555 no H(13) C(10) H(14) 103(2) 1_555 1_555 1_555 no S(1) C(11) S(2) 109(1) 1_555 1_555 1_555 yes S(1) C(11) H(15) 114(2) 1_555 1_555 1_555 no S(1) C(11) H(16) 108(1) 1_555 1_555 1_555 no S(2) C(11) H(15) 113(1) 1_555 1_555 1_555 no S(2) C(11) H(16) 107(1) 1_555 1_555 1_555 no H(15) C(11) H(16) 102(2) 1_555 1_555 1_555 no S(2) C(12) C(13) 136(1) 1_555 1_555 1_555 yes S(2) C(12) H(17) 105(1) 1_555 1_555 1_555 no S(2) C(12) H(18) 106(1) 1_555 1_555 1_555 no C(13) C(12) H(17) 99(2) 1_555 1_555 1_555 no C(13) C(12) H(18) 102(2) 1_555 1_555 1_555 no H(17) C(12) H(18) 103(2) 1_555 1_555 1_555 no C(12) C(13) C(14) 79(1) 1_555 1_555 1_555 yes C(12) C(13) H(19) 121(2) 1_555 1_555 1_555 no C(12) C(13) H(20) 116(2) 1_555 1_555 1_555 no C(14) C(13) H(19) 118(2) 1_555 1_555 1_555 no C(14) C(13) H(20) 116(2) 1_555 1_555 1_555 no H(19) C(13) H(20) 103(2) 1_555 1_555 1_555 no S(1) C(14) C(13) 119(1) 1_555 1_555 1_555 yes S(1) C(14) H(21) 110(2) 1_555 1_555 1_555 no S(1) C(14) H(22) 105(1) 1_555 1_555 1_555 no C(13) C(14) H(21) 111(2) 1_555 1_555 1_555 no C(13) C(14) H(22) 105(2) 1_555 1_555 1_555 no H(21) C(14) H(22) 103(2) 1_555 1_555 1_555 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 Ru(1) S(1) C(11) S(2) -174(1) 1_555 1_555 1_555 1_555 yes Ru(1) S(1) C(14) C(13) -157(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) 53(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(6) C(5) -55(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(7) C(8) 159(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(7) C(9) -71(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(6) -55(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(7) 124(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) 54(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) -52(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) 51(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(10) -126(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) -53(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(6) 53(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) -52(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(10) 125(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(6) C(1) 54(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(6) C(1) C(2) 56(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(6) C(1) C(7) -123(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(6) C(5) C(4) -55(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) S(1) C(11) -75(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) S(1) C(14) 179(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(1) C(2) 12(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(1) C(6) 144(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(1) C(7) -101(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(2) C(1) -173.7(7) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(2) C(3) 53.5(9) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(3) C(2) -133.2(8) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(3) C(4) 93(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(4) C(3) -87(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(4) C(5) 141(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(4) C(10) 24(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(5) C(4) -45(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(5) C(6) 178.4(8) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(6) C(1) -131(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ru(1) C(6) C(5) -3(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) S(1) C(11) -163(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) S(1) C(14) 91(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(1) C(2) 98.9(8) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(1) C(6) -128.3(10) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(1) C(7) -15(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(2) C(1) -84.2(8) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(2) C(3) 142.9(8) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(3) C(2) -47.0(9) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(3) C(4) 179.9(8) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(4) C(3) 0(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(4) C(5) -130(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(4) C(10) 111(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(5) C(4) 151.0(9) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(5) C(6) 15(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(6) C(1) 59(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ru(1) C(6) C(5) -172.1(9) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(1) C(2) 179.2(7) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(1) C(6) -48(1) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(1) C(7) 65(1) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(2) C(1) -2(2) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(2) C(3) -135(1) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(3) C(2) 155.2(8) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(3) C(4) 22(1) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(4) C(3) -168.8(9) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(4) C(5) 60(1) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(4) C(10) -56(2) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(5) C(4) -128.3(10) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(5) C(6) 95.9(9) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(6) C(1) 143.1(9) 1_555 1_555 1_555 1_555 yes S(1) Ru(1) C(6) C(5) -88.5(10) 1_555 1_555 1_555 1_555 yes S(1) C(11) S(2) C(12) 43(1) 1_555 1_555 1_555 1_555 yes S(1) C(14) C(13) C(12) -81(2) 1_555 1_555 1_555 1_555 yes S(2) C(11) S(1) C(14) -60(1) 1_555 1_555 1_555 1_555 yes S(2) C(12) C(13) C(14) 72(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) S(1) C(11) 110(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) S(1) C(14) 5(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) -132(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) 28.7(8) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) -104(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) 64(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) -65(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(10) 176(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) 103(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(6) -32.0(10) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(6) C(5) 128(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) 132(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) 104.2(10) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) 67(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(6) 29.5(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 2(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) Ru(1) C(2) -28.4(9) 1_555 1_555 1_555 1_555 yes C(1) C(6) Ru(1) C(3) -64(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) Ru(1) C(4) -101(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) Ru(1) C(5) -128(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 0(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) S(1) C(11) 112(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) S(1) C(14) 7(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(6) 132(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(7) -113(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) -133(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) 28.4(9) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) -102(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(10) 140(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) 66(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(6) -69(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(6) C(5) 99(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) -28.6(8) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) -65.1(9) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) -101(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(6) -132(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 0(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(7) C(8) 68(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(7) C(9) -162(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) 133(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) 103(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(6) 66.6(9) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -1(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(10) 179(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) S(1) C(11) -1(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) S(1) C(14) -106(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(6) 104(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(7) -142(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) -130(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(10) 111(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) 30.1(10) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(6) -105(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(6) C(5) 63(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) -28.6(9) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) -65(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(6) -103.4(10) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -1(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(7) 178(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) 130(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(6) 103(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 0(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) S(1) C(11) 12(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) S(1) C(14) -91(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(6) 67(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(7) -179(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(5) C(6) -135(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(6) C(5) 26.9(10) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) -29(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(6) -66(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) Ru(1) C(6) 135(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) S(1) C(11) 44(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) S(1) C(14) -59(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(6) 31.2(10) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(7) 144(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(10) -117(2) 1_555 1_555 1_555 1_555 yes C(5) C(4) Ru(1) C(6) -27(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(1) C(7) -179(1) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) S(1) C(11) 82(1) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) S(1) C(14) -22(1) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) C(1) C(7) 113(2) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) C(4) C(10) -144(2) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(7) C(8) -111(3) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(7) C(9) 17(3) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(10) 179(1) 1_555 1_555 1_555 1_555 yes C(11) S(1) C(14) C(13) 88(1) 1_555 1_555 1_555 1_555 yes C(11) S(2) C(12) C(13) -68(2) 1_555 1_555 1_555 1_555 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 S(1) C(5) 3.55(2) 1_555 2_545 ? S(1) C(6) 3.56(1) 1_555 2_545 ? data_afc5s.xtl_master_file_a _database_code_CSD 211819 #------------------------------------------------------------------------------ _audit_creation_date 'Mon Jul 7 23:38:07 2003' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 743.94 _chemical_formula_analytical ? _chemical_formula_sum 'C19 H33 Cl3 F6 P S4 Rh ' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 12.79(2) _cell_length_b 12.114(8) _cell_length_c 19.49(1) _cell_angle_alpha 90 _cell_angle_beta 89.59(8) _cell_angle_gamma 90 _cell_volume 3020(4) _cell_formula_units_Z 4 _cell_measurement_temperature 301.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.3 _cell_measurement_theta_max 12.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? 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 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.636 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1504.00 _exptl_absorpt_coefficient_mu 1.205 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.854 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 301.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% -0.64 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -1 -2 1 0 -3 1 1 -3 _diffrn_reflns_number 5874 _reflns_number_total 5325 _reflns_number_gt 2568 _reflns_observed_expression >4.0sigma(I) _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_av_sigmaI/netI 0.120 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.06474 _diffrn_orient_matrix_UB_12 0.04249 _diffrn_orient_matrix_UB_13 -0.01166 _diffrn_orient_matrix_UB_21 0.02623 _diffrn_orient_matrix_UB_22 -0.01153 _diffrn_orient_matrix_UB_23 0.04768 _diffrn_orient_matrix_UB_31 0.03506 _diffrn_orient_matrix_UB_32 -0.06983 _diffrn_orient_matrix_UB_33 -0.01496 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; S S 0.125 0.123 ;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) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Rh Rh -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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 Rh Rh 0.2506(1) 0.6695(2) 0.1660(1) 0.0352(5) Uani 1.00 d . . . Cl(1) Cl 0.2345(8) 0.8534(6) 0.2097(6) 0.086(3) Uani 1.00 d . . . Cl(2) Cl 0.169(2) 0.138(2) 0.011(1) 0.203(10) Uani 1.00 d . . . Cl(3) Cl 0.309(2) 0.088(2) -0.096(1) 0.22(1) Uani 1.00 d . . . S(1) S 0.1215(6) 0.6011(9) 0.2449(5) 0.074(3) Uani 1.00 d . . . S(2) S 0.0487(10) 0.592(1) 0.3891(7) 0.118(5) Uani 1.00 d . . . S(3) S 0.3795(7) 0.659(1) 0.2539(5) 0.108(4) Uani 1.00 d . . . S(4) S 0.541(1) 0.553(2) 0.3341(9) 0.170(8) Uani 1.00 d . . . P P 0.7532(6) -0.0057(7) 0.3843(4) 0.054(2) Uani 1.00 d . . . F(1) F 0.866(2) -0.042(3) 0.425(3) 0.20(2) Uani 1.00 d . . . F(2) F 0.742(3) 0.056(3) 0.451(1) 0.19(2) Uani 1.00 d . . . F(3) F 0.661(3) 0.041(5) 0.351(2) 0.23(2) Uani 1.00 d . . . F(4) F 0.790(3) -0.060(3) 0.316(2) 0.19(2) Uani 1.00 d . . . F(5) F 0.706(3) -0.112(2) 0.413(1) 0.18(1) Uani 1.00 d . . . F(6) F 0.816(2) 0.093(2) 0.360(1) 0.13(1) Uani 1.00 d . . . C(1) C 0.165(2) 0.669(3) 0.071(2) 0.07(1) Uani 1.00 d . . . C(2) C 0.191(2) 0.558(3) 0.086(2) 0.058(10) Uani 1.00 d . . . C(3) C 0.302(2) 0.547(2) 0.089(1) 0.050(8) Uani 1.00 d . . . C(4) C 0.348(2) 0.655(2) 0.071(1) 0.058(9) Uani 1.00 d . . . C(5) C 0.266(3) 0.730(3) 0.062(2) 0.06(1) Uani 1.00 d . . . C(6) C 0.052(3) 0.706(3) 0.055(2) 0.08(1) Uani 1.00 d . . . C(7) C 0.128(4) 0.457(4) 0.100(2) 0.12(2) Uani 1.00 d . . . C(8) C 0.365(3) 0.454(4) 0.097(2) 0.11(1) Uiso 1.00 d . . . C(9) C 0.456(3) 0.682(4) 0.055(2) 0.10(1) Uani 1.00 d . . . C(10) C 0.257(4) 0.847(3) 0.033(2) 0.10(2) Uani 1.00 d . . . C(11) C 0.464(3) 0.547(3) 0.246(4) 0.15(2) Uani 1.00 d . . . C(12) C 0.616(4) 0.680(5) 0.309(3) 0.14(2) Uani 1.00 d . . . C(13) C 0.566(8) 0.806(8) 0.301(6) 0.25(3) Uiso 1.00 d . . . C(14) C 0.486(4) 0.755(4) 0.241(3) 0.11(1) Uiso 1.00 d . . . C(15) C 0.151(3) 0.622(3) 0.334(2) 0.08(1) Uani 1.00 d . . . C(16) C -0.041(3) 0.681(4) 0.364(2) 0.11(2) Uani 1.00 d . . . C(17) C -0.090(3) 0.670(3) 0.280(3) 0.10(1) Uani 1.00 d . . . C(18) C 0.012(2) 0.701(3) 0.231(2) 0.07(1) Uani 1.00 d . . . C(19) C 0.241(8) 0.179(9) -0.052(6) 0.25(3) Uiso 1.00 d . . . H(1) H 0.0515 0.7837 0.0475 0.0936 Uiso 1.00 calc . . . H(2) H 0.0282 0.6689 0.0159 0.0936 Uiso 1.00 calc . . . H(3) H 0.0084 0.6894 0.0935 0.0936 Uiso 1.00 calc . . . H(4) H 0.0555 0.4739 0.0964 0.1406 Uiso 1.00 calc . . . H(5) H 0.1455 0.4009 0.0679 0.1406 Uiso 1.00 calc . . . H(6) H 0.1419 0.4314 0.1452 0.1406 Uiso 1.00 calc . . . H(7) H 0.3222 0.3927 0.1091 0.1297 Uiso 1.00 calc . . . H(8) H 0.3998 0.4390 0.0547 0.1297 Uiso 1.00 calc . . . H(9) H 0.4146 0.4669 0.1318 0.1297 Uiso 1.00 calc . . . H(10) H 0.4990 0.6204 0.0643 0.1160 Uiso 1.00 calc . . . H(11) H 0.4620 0.7009 0.0075 0.1160 Uiso 1.00 calc . . . H(12) H 0.4772 0.7432 0.0819 0.1160 Uiso 1.00 calc . . . H(13) H 0.3245 0.8784 0.0287 0.1204 Uiso 1.00 calc . . . H(14) H 0.2251 0.8439 -0.0111 0.1204 Uiso 1.00 calc . . . H(15) H 0.2151 0.8903 0.0628 0.1204 Uiso 1.00 calc . . . H(16) H 0.4260 0.4794 0.2417 0.1753 Uiso 1.00 calc . . . H(17) H 0.5093 0.5550 0.2077 0.1753 Uiso 1.00 calc . . . H(18) H 0.6702 0.6873 0.3416 0.1636 Uiso 1.00 calc . . . H(19) H 0.6461 0.6639 0.2650 0.1636 Uiso 1.00 calc . . . H(20) H 0.5320 0.8324 0.3410 0.3016 Uiso 1.00 calc . . . H(21) H 0.6140 0.8597 0.2844 0.3016 Uiso 1.00 calc . . . H(22) H 0.5312 0.7197 0.2090 0.1279 Uiso 1.00 calc . . . H(23) H 0.4552 0.8178 0.2209 0.1279 Uiso 1.00 calc . . . H(24) H 0.2086 0.5757 0.3456 0.1000 Uiso 1.00 calc . . . H(25) H 0.1702 0.6969 0.3405 0.1000 Uiso 1.00 calc . . . H(26) H -0.0989 0.6742 0.3940 0.1290 Uiso 1.00 calc . . . H(27) H -0.0115 0.7526 0.3678 0.1290 Uiso 1.00 calc . . . H(28) H -0.1134 0.5970 0.2705 0.1164 Uiso 1.00 calc . . . H(29) H -0.1456 0.7205 0.2725 0.1164 Uiso 1.00 calc . . . H(30) H 0.0355 0.7737 0.2422 0.0897 Uiso 1.00 calc . . . H(31) H -0.0078 0.6994 0.1841 0.0897 Uiso 1.00 calc . . . H(32) H 0.1961 0.2139 -0.0843 0.3003 Uiso 1.00 calc . . . H(33) H 0.2890 0.2310 -0.0347 0.3003 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 Rh 0.032(1) 0.033(1) 0.041(1) 0.0008(10) 0.0025(7) -0.007(1) Cl(1) 0.111(7) 0.035(4) 0.113(8) -0.003(4) 0.016(6) -0.020(4) Cl(2) 0.18(2) 0.20(2) 0.23(2) 0.07(1) 0.03(2) 0.07(2) Cl(3) 0.28(2) 0.12(1) 0.26(3) 0.02(2) 0.08(2) 0.00(1) S(1) 0.046(4) 0.110(8) 0.065(6) -0.002(5) 0.010(4) 0.012(5) S(2) 0.095(8) 0.17(1) 0.086(8) -0.003(9) 0.025(6) 0.016(8) S(3) 0.042(4) 0.21(1) 0.073(7) -0.007(7) 0.005(4) 0.027(8) S(4) 0.10(1) 0.26(2) 0.15(1) -0.01(1) -0.054(10) 0.05(1) P 0.056(5) 0.057(5) 0.050(5) -0.006(4) -0.009(4) 0.005(4) F(1) 0.10(2) 0.12(2) 0.38(6) 0.02(2) -0.07(3) 0.00(3) F(2) 0.37(5) 0.13(2) 0.06(2) 0.04(3) 0.03(2) -0.01(2) F(3) 0.17(3) 0.44(7) 0.10(2) 0.03(4) -0.05(2) 0.12(3) F(4) 0.27(4) 0.16(3) 0.15(3) -0.04(3) 0.08(3) -0.05(2) F(5) 0.33(5) 0.13(2) 0.08(2) -0.15(3) -0.02(2) 0.02(2) F(6) 0.18(3) 0.10(2) 0.11(2) -0.05(2) 0.05(2) -0.01(1) C(1) 0.03(1) 0.12(3) 0.05(2) 0.05(2) 0.01(1) 0.02(2) C(2) 0.06(2) 0.06(2) 0.05(2) 0.00(2) -0.02(1) -0.03(2) C(3) 0.08(2) 0.05(2) 0.02(1) 0.02(1) -0.01(1) -0.01(1) C(4) 0.08(2) 0.06(2) 0.04(2) 0.03(2) 0.02(1) 0.04(1) C(5) 0.07(2) 0.07(2) 0.05(2) 0.01(2) -0.01(1) 0.00(2) C(6) 0.09(2) 0.11(3) 0.04(2) 0.02(2) -0.02(2) -0.02(2) C(7) 0.15(4) 0.10(3) 0.10(4) -0.09(3) -0.03(3) 0.00(2) C(9) 0.07(2) 0.15(4) 0.07(3) 0.01(2) 0.01(2) -0.06(3) C(10) 0.18(4) 0.05(2) 0.07(3) 0.04(2) 0.01(3) 0.00(2) C(11) 0.05(2) 0.06(2) 0.33(8) -0.02(2) 0.00(3) 0.01(4) C(12) 0.12(4) 0.16(5) 0.13(5) 0.02(4) -0.03(3) -0.03(4) C(15) 0.07(2) 0.12(3) 0.05(2) 0.03(2) -0.03(2) -0.03(2) C(16) 0.07(2) 0.16(5) 0.09(3) 0.02(3) 0.01(2) -0.03(3) C(17) 0.06(2) 0.11(3) 0.13(4) -0.03(2) 0.02(2) -0.04(3) C(18) 0.04(2) 0.13(3) 0.05(2) 0.03(2) 0.01(1) 0.02(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.01000|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2821 _refine_ls_number_parameters 287 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.1412 _refine_ls_R_factor_gt 0.1359 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.2230 _refine_ls_wR_factor_gt 0.2156 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 2.023 _refine_ls_shift/su_max 0.1000 _refine_ls_shift/su_mean 0.0180 _refine_diff_density_min -1.33 _refine_diff_density_max 2.38 #------------------------------------------------------------------------------ _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 Rh Cl(1) 2.393(8) 1_555 1_555 yes Rh S(1) 2.395(8) 1_555 1_555 yes Rh S(3) 2.39(1) 1_555 1_555 yes Rh C(1) 2.15(3) 1_555 1_555 yes Rh C(2) 2.20(2) 1_555 1_555 yes Rh C(3) 2.20(3) 1_555 1_555 yes Rh C(4) 2.23(3) 1_555 1_555 yes Rh C(5) 2.17(3) 1_555 1_555 yes Cl(2) C(19) 1.6(1) 1_555 1_555 yes Cl(3) C(19) 1.6(1) 1_555 1_555 yes S(1) C(15) 1.80(3) 1_555 1_555 yes S(1) C(18) 1.87(3) 1_555 1_555 yes S(2) C(15) 1.73(4) 1_555 1_555 yes S(2) C(16) 1.66(5) 1_555 1_555 yes S(3) C(11) 1.74(4) 1_555 1_555 yes S(3) C(14) 1.81(5) 1_555 1_555 yes S(4) C(11) 1.99(7) 1_555 1_555 yes S(4) C(12) 1.88(7) 1_555 1_555 yes P F(1) 1.71(3) 1_555 1_555 yes P F(2) 1.51(3) 1_555 1_555 yes P F(3) 1.47(3) 1_555 1_555 yes P F(4) 1.56(3) 1_555 1_555 yes P F(5) 1.53(2) 1_555 1_555 yes P F(6) 1.52(2) 1_555 1_555 yes C(1) C(2) 1.41(4) 1_555 1_555 yes C(1) C(5) 1.49(4) 1_555 1_555 yes C(1) C(6) 1.55(4) 1_555 1_555 yes C(2) C(3) 1.42(4) 1_555 1_555 yes C(2) C(7) 1.50(5) 1_555 1_555 yes C(3) C(4) 1.47(4) 1_555 1_555 yes C(3) C(8) 1.40(5) 1_555 1_555 yes C(4) C(5) 1.39(4) 1_555 1_555 yes C(4) C(9) 1.45(5) 1_555 1_555 yes C(5) C(10) 1.53(5) 1_555 1_555 yes C(12) C(13) 1.7(1) 1_555 1_555 yes C(13) C(14) 1.7(1) 1_555 1_555 yes C(16) C(17) 1.76(6) 1_555 1_555 yes C(17) C(18) 1.65(5) 1_555 1_555 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) Rh S(1) 92.1(4) 1_555 1_555 1_555 yes Cl(1) Rh S(3) 81.6(5) 1_555 1_555 1_555 yes Cl(1) Rh C(1) 105.3(10) 1_555 1_555 1_555 yes Cl(1) Rh C(2) 142.4(9) 1_555 1_555 1_555 yes Cl(1) Rh C(3) 153.1(8) 1_555 1_555 1_555 yes Cl(1) Rh C(4) 114.4(8) 1_555 1_555 1_555 yes Cl(1) Rh C(5) 91.6(9) 1_555 1_555 1_555 yes S(1) Rh S(3) 89.8(3) 1_555 1_555 1_555 yes S(1) Rh C(1) 101.5(8) 1_555 1_555 1_555 yes S(1) Rh C(2) 90.3(9) 1_555 1_555 1_555 yes S(1) Rh C(3) 113.9(8) 1_555 1_555 1_555 yes S(1) Rh C(4) 152.1(9) 1_555 1_555 1_555 yes S(1) Rh C(5) 140.9(9) 1_555 1_555 1_555 yes S(3) Rh C(1) 166.3(7) 1_555 1_555 1_555 yes S(3) Rh C(2) 136.0(9) 1_555 1_555 1_555 yes S(3) Rh C(3) 104.3(8) 1_555 1_555 1_555 yes S(3) Rh C(4) 102.1(8) 1_555 1_555 1_555 yes S(3) Rh C(5) 129.2(9) 1_555 1_555 1_555 yes C(1) Rh C(2) 37(1) 1_555 1_555 1_555 yes C(1) Rh C(3) 64(1) 1_555 1_555 1_555 yes C(1) Rh C(4) 64(1) 1_555 1_555 1_555 yes C(1) Rh C(5) 40(1) 1_555 1_555 1_555 yes C(2) Rh C(3) 37(1) 1_555 1_555 1_555 yes C(2) Rh C(4) 63(1) 1_555 1_555 1_555 yes C(2) Rh C(5) 64(1) 1_555 1_555 1_555 yes C(3) Rh C(4) 38(1) 1_555 1_555 1_555 yes C(3) Rh C(5) 64(1) 1_555 1_555 1_555 yes C(4) Rh C(5) 36(1) 1_555 1_555 1_555 yes Rh S(1) C(15) 115(1) 1_555 1_555 1_555 yes Rh S(1) C(18) 101(1) 1_555 1_555 1_555 yes C(15) S(1) C(18) 102(1) 1_555 1_555 1_555 yes C(15) S(2) C(16) 101(2) 1_555 1_555 1_555 yes Rh S(3) C(11) 114(2) 1_555 1_555 1_555 yes Rh S(3) C(14) 113(1) 1_555 1_555 1_555 yes C(11) S(3) C(14) 91(1) 1_555 1_555 1_555 yes C(11) S(4) C(12) 93(2) 1_555 1_555 1_555 yes F(1) P F(2) 78(2) 1_555 1_555 1_555 yes F(1) P F(3) 172(2) 1_555 1_555 1_555 yes F(1) P F(4) 92(2) 1_555 1_555 1_555 yes F(1) P F(5) 86(1) 1_555 1_555 1_555 yes F(1) P F(6) 84(1) 1_555 1_555 1_555 yes F(2) P F(3) 96(2) 1_555 1_555 1_555 yes F(2) P F(4) 167(2) 1_555 1_555 1_555 yes F(2) P F(5) 94(1) 1_555 1_555 1_555 yes F(2) P F(6) 85(1) 1_555 1_555 1_555 yes F(3) P F(4) 91(2) 1_555 1_555 1_555 yes F(3) P F(5) 99(2) 1_555 1_555 1_555 yes F(3) P F(6) 89(2) 1_555 1_555 1_555 yes F(4) P F(5) 93(1) 1_555 1_555 1_555 yes F(4) P F(6) 85(1) 1_555 1_555 1_555 yes F(5) P F(6) 170(2) 1_555 1_555 1_555 yes Rh C(1) C(2) 73(1) 1_555 1_555 1_555 yes Rh C(1) C(5) 70(1) 1_555 1_555 1_555 yes Rh C(1) C(6) 130(2) 1_555 1_555 1_555 yes C(2) C(1) C(5) 106(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 122(3) 1_555 1_555 1_555 yes C(5) C(1) C(6) 129(3) 1_555 1_555 1_555 yes Rh C(2) C(1) 69(1) 1_555 1_555 1_555 yes Rh C(2) C(3) 71(1) 1_555 1_555 1_555 yes Rh C(2) C(7) 123(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 109(2) 1_555 1_555 1_555 yes C(1) C(2) C(7) 133(3) 1_555 1_555 1_555 yes C(3) C(2) C(7) 116(3) 1_555 1_555 1_555 yes Rh C(3) C(2) 71(1) 1_555 1_555 1_555 yes Rh C(3) C(4) 71(1) 1_555 1_555 1_555 yes Rh C(3) C(8) 129(2) 1_555 1_555 1_555 yes C(2) C(3) C(4) 107(2) 1_555 1_555 1_555 yes C(2) C(3) C(8) 130(3) 1_555 1_555 1_555 yes C(4) C(3) C(8) 121(3) 1_555 1_555 1_555 yes Rh C(4) C(3) 69(1) 1_555 1_555 1_555 yes Rh C(4) C(5) 69(1) 1_555 1_555 1_555 yes Rh C(4) C(9) 133(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107(2) 1_555 1_555 1_555 yes C(3) C(4) C(9) 128(2) 1_555 1_555 1_555 yes C(5) C(4) C(9) 122(3) 1_555 1_555 1_555 yes Rh C(5) C(1) 69(1) 1_555 1_555 1_555 yes Rh C(5) C(4) 74(1) 1_555 1_555 1_555 yes Rh C(5) C(10) 130(2) 1_555 1_555 1_555 yes C(1) C(5) C(4) 108(2) 1_555 1_555 1_555 yes C(1) C(5) C(10) 115(3) 1_555 1_555 1_555 yes C(4) C(5) C(10) 134(3) 1_555 1_555 1_555 yes C(1) C(6) H(1) 108(3) 1_555 1_555 1_555 no C(1) C(6) H(2) 110(3) 1_555 1_555 1_555 no C(1) C(6) H(3) 109(2) 1_555 1_555 1_555 no H(1) C(6) H(2) 109(3) 1_555 1_555 1_555 no H(1) C(6) H(3) 106(3) 1_555 1_555 1_555 no H(2) C(6) H(3) 111(4) 1_555 1_555 1_555 no C(2) C(7) H(4) 113(4) 1_555 1_555 1_555 no C(2) C(7) H(5) 110(3) 1_555 1_555 1_555 no C(2) C(7) H(6) 110(3) 1_555 1_555 1_555 no H(4) C(7) H(5) 108(3) 1_555 1_555 1_555 no H(4) C(7) H(6) 108(4) 1_555 1_555 1_555 no H(5) C(7) H(6) 105(4) 1_555 1_555 1_555 no C(3) C(8) H(7) 109(3) 1_555 1_555 1_555 no C(3) C(8) H(8) 111(4) 1_555 1_555 1_555 no C(3) C(8) H(9) 112(4) 1_555 1_555 1_555 no H(7) C(8) H(8) 106(4) 1_555 1_555 1_555 no H(7) C(8) H(9) 107(4) 1_555 1_555 1_555 no H(8) C(8) H(9) 109(4) 1_555 1_555 1_555 no C(4) C(9) H(10) 112(4) 1_555 1_555 1_555 no C(4) C(9) H(11) 109(3) 1_555 1_555 1_555 no C(4) C(9) H(12) 109(2) 1_555 1_555 1_555 no H(10) C(9) H(11) 109(3) 1_555 1_555 1_555 no H(10) C(9) H(12) 109(3) 1_555 1_555 1_555 no H(11) C(9) H(12) 106(4) 1_555 1_555 1_555 no C(5) C(10) H(13) 109(3) 1_555 1_555 1_555 no C(5) C(10) H(14) 110(3) 1_555 1_555 1_555 no C(5) C(10) H(15) 112(3) 1_555 1_555 1_555 no H(13) C(10) H(14) 107(4) 1_555 1_555 1_555 no H(13) C(10) H(15) 107(3) 1_555 1_555 1_555 no H(14) C(10) H(15) 108(4) 1_555 1_555 1_555 no S(3) C(11) S(4) 101(3) 1_555 1_555 1_555 yes S(3) C(11) H(16) 112(2) 1_555 1_555 1_555 no S(3) C(11) H(17) 109(3) 1_555 1_555 1_555 no S(4) C(11) H(16) 113(4) 1_555 1_555 1_555 no S(4) C(11) H(17) 112(2) 1_555 1_555 1_555 no H(16) C(11) H(17) 107(6) 1_555 1_555 1_555 no S(4) C(12) C(13) 125(5) 1_555 1_555 1_555 yes S(4) C(12) H(18) 109(4) 1_555 1_555 1_555 no S(4) C(12) H(19) 110(4) 1_555 1_555 1_555 no C(13) C(12) H(18) 101(5) 1_555 1_555 1_555 no C(13) C(12) H(19) 101(6) 1_555 1_555 1_555 no H(18) C(12) H(19) 106(5) 1_555 1_555 1_555 no C(12) C(13) C(14) 87(5) 1_555 1_555 1_555 yes C(12) C(13) H(20) 111(8) 1_555 1_555 1_555 no C(12) C(13) H(21) 117(9) 1_555 1_555 1_555 no C(14) C(13) H(20) 111(8) 1_555 1_555 1_555 no C(14) C(13) H(21) 117(9) 1_555 1_555 1_555 no H(20) C(13) H(21) 109(10) 1_555 1_555 1_555 no S(3) C(14) C(13) 127(4) 1_555 1_555 1_555 yes S(3) C(14) H(22) 106(3) 1_555 1_555 1_555 no S(3) C(14) H(23) 106(3) 1_555 1_555 1_555 no C(13) C(14) H(22) 104(5) 1_555 1_555 1_555 no C(13) C(14) H(23) 104(5) 1_555 1_555 1_555 no H(22) C(14) H(23) 106(4) 1_555 1_555 1_555 no S(1) C(15) S(2) 113(1) 1_555 1_555 1_555 yes S(1) C(15) H(24) 108(2) 1_555 1_555 1_555 no S(1) C(15) H(25) 107(2) 1_555 1_555 1_555 no S(2) C(15) H(24) 110(3) 1_555 1_555 1_555 no S(2) C(15) H(25) 109(2) 1_555 1_555 1_555 no H(24) C(15) H(25) 106(3) 1_555 1_555 1_555 no S(2) C(16) C(17) 118(2) 1_555 1_555 1_555 yes S(2) C(16) H(26) 109(4) 1_555 1_555 1_555 no S(2) C(16) H(27) 108(3) 1_555 1_555 1_555 no C(17) C(16) H(26) 107(3) 1_555 1_555 1_555 no C(17) C(16) H(27) 105(3) 1_555 1_555 1_555 no H(26) C(16) H(27) 106(4) 1_555 1_555 1_555 no C(16) C(17) C(18) 103(2) 1_555 1_555 1_555 yes C(16) C(17) H(28) 110(4) 1_555 1_555 1_555 no C(16) C(17) H(29) 111(3) 1_555 1_555 1_555 no C(18) C(17) H(28) 110(3) 1_555 1_555 1_555 no C(18) C(17) H(29) 112(4) 1_555 1_555 1_555 no H(28) C(17) H(29) 108(3) 1_555 1_555 1_555 no S(1) C(18) C(17) 110(2) 1_555 1_555 1_555 yes S(1) C(18) H(30) 109(2) 1_555 1_555 1_555 no S(1) C(18) H(31) 111(2) 1_555 1_555 1_555 no C(17) C(18) H(30) 108(2) 1_555 1_555 1_555 no C(17) C(18) H(31) 111(2) 1_555 1_555 1_555 no H(30) C(18) H(31) 105(3) 1_555 1_555 1_555 no Cl(2) C(19) Cl(3) 119(6) 1_555 1_555 1_555 yes Cl(2) C(19) H(32) 112(8) 1_555 1_555 1_555 no Cl(2) C(19) H(33) 113(9) 1_555 1_555 1_555 no Cl(3) C(19) H(32) 106(8) 1_555 1_555 1_555 no Cl(3) C(19) H(33) 106(8) 1_555 1_555 1_555 no H(32) C(19) H(33) 94(8) 1_555 1_555 1_555 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 Rh S(1) C(15) S(2) 170(1) 1_555 1_555 1_555 1_555 yes Rh S(1) C(18) C(17) 178(2) 1_555 1_555 1_555 1_555 yes Rh S(3) C(11) S(4) -171(1) 1_555 1_555 1_555 1_555 yes Rh S(3) C(14) C(13) 156(5) 1_555 1_555 1_555 1_555 yes Rh C(1) C(2) C(3) -59(1) 1_555 1_555 1_555 1_555 yes Rh C(1) C(2) C(7) 117(3) 1_555 1_555 1_555 1_555 yes Rh C(1) C(5) C(4) 64(2) 1_555 1_555 1_555 1_555 yes Rh C(1) C(5) C(10) -126(2) 1_555 1_555 1_555 1_555 yes Rh C(2) C(1) C(5) 62(2) 1_555 1_555 1_555 1_555 yes Rh C(2) C(1) C(6) -127(2) 1_555 1_555 1_555 1_555 yes Rh C(2) C(3) C(4) -63(1) 1_555 1_555 1_555 1_555 yes Rh C(2) C(3) C(8) 127(3) 1_555 1_555 1_555 1_555 yes Rh C(3) C(2) C(1) 58(2) 1_555 1_555 1_555 1_555 yes Rh C(3) C(2) C(7) -118(2) 1_555 1_555 1_555 1_555 yes Rh C(3) C(4) C(5) -58(2) 1_555 1_555 1_555 1_555 yes Rh C(3) C(4) C(9) 129(3) 1_555 1_555 1_555 1_555 yes Rh C(4) C(3) C(2) 62(1) 1_555 1_555 1_555 1_555 yes Rh C(4) C(3) C(8) -126(3) 1_555 1_555 1_555 1_555 yes Rh C(4) C(5) C(1) -61(2) 1_555 1_555 1_555 1_555 yes Rh C(4) C(5) C(10) 132(4) 1_555 1_555 1_555 1_555 yes Rh C(5) C(1) C(2) -64(2) 1_555 1_555 1_555 1_555 yes Rh C(5) C(1) C(6) 126(3) 1_555 1_555 1_555 1_555 yes Rh C(5) C(4) C(3) 58(1) 1_555 1_555 1_555 1_555 yes Rh C(5) C(4) C(9) -128(3) 1_555 1_555 1_555 1_555 yes Cl(1) Rh S(1) C(15) -58(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh S(1) C(18) 50(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh S(3) C(11) -164(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh S(3) C(14) -61(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(1) C(2) -170(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(1) C(5) 73(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(1) C(6) -52(3) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(2) C(1) 14(2) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(2) C(3) 135(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(2) C(7) -114(3) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(3) C(2) -108(2) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(3) C(4) 8(2) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(3) C(8) 123(3) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(4) C(3) -176(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(4) C(5) -56(2) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(4) C(9) 59(3) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(5) C(1) -112(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(5) C(4) 130(1) 1_555 1_555 1_555 1_555 yes Cl(1) Rh C(5) C(10) -5(3) 1_555 1_555 1_555 1_555 yes S(1) Rh S(3) C(11) 103(1) 1_555 1_555 1_555 1_555 yes S(1) Rh S(3) C(14) -153(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(1) C(2) -75(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(1) C(5) 169(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(1) C(6) 43(3) 1_555 1_555 1_555 1_555 yes S(1) Rh C(2) C(1) 108(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(2) C(3) -130(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(2) C(7) -20(3) 1_555 1_555 1_555 1_555 yes S(1) Rh C(3) C(2) 55(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(3) C(4) 172(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(3) C(8) -72(3) 1_555 1_555 1_555 1_555 yes S(1) Rh C(4) C(3) -15(2) 1_555 1_555 1_555 1_555 yes S(1) Rh C(4) C(5) 104(2) 1_555 1_555 1_555 1_555 yes S(1) Rh C(4) C(9) -140(3) 1_555 1_555 1_555 1_555 yes S(1) Rh C(5) C(1) -16(2) 1_555 1_555 1_555 1_555 yes S(1) Rh C(5) C(4) -133(1) 1_555 1_555 1_555 1_555 yes S(1) Rh C(5) C(10) 89(3) 1_555 1_555 1_555 1_555 yes S(1) C(15) S(2) C(16) -61(2) 1_555 1_555 1_555 1_555 yes S(1) C(18) C(17) C(16) 61(3) 1_555 1_555 1_555 1_555 yes S(2) C(15) S(1) C(18) 61(2) 1_555 1_555 1_555 1_555 yes S(2) C(16) C(17) C(18) -66(4) 1_555 1_555 1_555 1_555 yes S(3) Rh S(1) C(15) 22(1) 1_555 1_555 1_555 1_555 yes S(3) Rh S(1) C(18) 132(1) 1_555 1_555 1_555 1_555 yes S(3) Rh C(1) C(2) 70(5) 1_555 1_555 1_555 1_555 yes S(3) Rh C(1) C(5) -45(5) 1_555 1_555 1_555 1_555 yes S(3) Rh C(1) C(6) -171(3) 1_555 1_555 1_555 1_555 yes S(3) Rh C(2) C(1) -161(1) 1_555 1_555 1_555 1_555 yes S(3) Rh C(2) C(3) -40(2) 1_555 1_555 1_555 1_555 yes S(3) Rh C(2) C(7) 69(3) 1_555 1_555 1_555 1_555 yes S(3) Rh C(3) C(2) 152(1) 1_555 1_555 1_555 1_555 yes S(3) Rh C(3) C(4) -91(1) 1_555 1_555 1_555 1_555 yes S(3) Rh C(3) C(8) 24(3) 1_555 1_555 1_555 1_555 yes S(3) Rh C(4) C(3) 97(1) 1_555 1_555 1_555 1_555 yes S(3) Rh C(4) C(5) -142(1) 1_555 1_555 1_555 1_555 yes S(3) Rh C(4) C(9) -26(3) 1_555 1_555 1_555 1_555 yes S(3) Rh C(5) C(1) 167(1) 1_555 1_555 1_555 1_555 yes S(3) Rh C(5) C(4) 50(2) 1_555 1_555 1_555 1_555 yes S(3) Rh C(5) C(10) -86(3) 1_555 1_555 1_555 1_555 yes S(3) C(11) S(4) C(12) -71(2) 1_555 1_555 1_555 1_555 yes S(3) C(14) C(13) C(12) 68(6) 1_555 1_555 1_555 1_555 yes S(4) C(11) S(3) C(14) 72(2) 1_555 1_555 1_555 1_555 yes S(4) C(12) C(13) C(14) -59(7) 1_555 1_555 1_555 1_555 yes C(1) Rh S(1) C(15) -164(1) 1_555 1_555 1_555 1_555 yes C(1) Rh S(1) C(18) -55(1) 1_555 1_555 1_555 1_555 yes C(1) Rh S(3) C(11) -42(5) 1_555 1_555 1_555 1_555 yes C(1) Rh S(3) C(14) 59(5) 1_555 1_555 1_555 1_555 yes C(1) Rh C(2) C(3) 120(2) 1_555 1_555 1_555 1_555 yes C(1) Rh C(2) C(7) -129(3) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(2) -35(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(4) 80(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(3) C(8) -163(3) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(3) -80(1) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(5) 39(2) 1_555 1_555 1_555 1_555 yes C(1) Rh C(4) C(9) 155(3) 1_555 1_555 1_555 1_555 yes C(1) Rh C(5) C(4) -117(2) 1_555 1_555 1_555 1_555 yes C(1) Rh C(5) C(10) 106(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(3) -120(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(4) -81(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) Rh C(5) -40(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -4(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(8) -174(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(2) 37(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(3) 79(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) Rh C(4) 117(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -2(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(9) 170(2) 1_555 1_555 1_555 1_555 yes C(2) Rh S(1) C(15) 158(1) 1_555 1_555 1_555 1_555 yes C(2) Rh S(1) C(18) -91(1) 1_555 1_555 1_555 1_555 yes C(2) Rh S(3) C(11) 13(2) 1_555 1_555 1_555 1_555 yes C(2) Rh S(3) C(14) 115(2) 1_555 1_555 1_555 1_555 yes C(2) Rh C(1) C(5) -115(2) 1_555 1_555 1_555 1_555 yes C(2) Rh C(1) C(6) 118(4) 1_555 1_555 1_555 1_555 yes C(2) Rh C(3) C(4) 116(2) 1_555 1_555 1_555 1_555 yes C(2) Rh C(3) C(8) -127(4) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(3) -37(1) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(5) 81(2) 1_555 1_555 1_555 1_555 yes C(2) Rh C(4) C(9) -162(3) 1_555 1_555 1_555 1_555 yes C(2) Rh C(5) C(4) -79(2) 1_555 1_555 1_555 1_555 yes C(2) Rh C(5) C(10) 144(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(3) 35(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(4) 79(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Rh C(5) 115(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 0(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(10) 169(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(4) -116(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) Rh C(5) -80(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 4(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) -167(3) 1_555 1_555 1_555 1_555 yes C(3) Rh S(1) C(15) 128(1) 1_555 1_555 1_555 1_555 yes C(3) Rh S(1) C(18) -122(1) 1_555 1_555 1_555 1_555 yes C(3) Rh S(3) C(11) -11(2) 1_555 1_555 1_555 1_555 yes C(3) Rh S(3) C(14) 91(1) 1_555 1_555 1_555 1_555 yes C(3) Rh C(1) C(5) -79(1) 1_555 1_555 1_555 1_555 yes C(3) Rh C(1) C(6) 154(3) 1_555 1_555 1_555 1_555 yes C(3) Rh C(2) C(7) 110(3) 1_555 1_555 1_555 1_555 yes C(3) Rh C(4) C(5) 119(2) 1_555 1_555 1_555 1_555 yes C(3) Rh C(4) C(9) -124(3) 1_555 1_555 1_555 1_555 yes C(3) Rh C(5) C(4) -37(1) 1_555 1_555 1_555 1_555 yes C(3) Rh C(5) C(10) -173(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(4) 38(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) Rh C(5) 80(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 3(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 172(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) Rh C(5) -119(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) -169(3) 1_555 1_555 1_555 1_555 yes C(4) Rh S(1) C(15) 138(1) 1_555 1_555 1_555 1_555 yes C(4) Rh S(1) C(18) -111(1) 1_555 1_555 1_555 1_555 yes C(4) Rh S(3) C(11) -51(2) 1_555 1_555 1_555 1_555 yes C(4) Rh S(3) C(14) 51(1) 1_555 1_555 1_555 1_555 yes C(4) Rh C(1) C(5) -36(1) 1_555 1_555 1_555 1_555 yes C(4) Rh C(1) C(6) -162(3) 1_555 1_555 1_555 1_555 yes C(4) Rh C(2) C(7) 149(3) 1_555 1_555 1_555 1_555 yes C(4) Rh C(3) C(8) 115(3) 1_555 1_555 1_555 1_555 yes C(4) Rh C(5) C(10) -136(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) Rh C(5) 35(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) 177(2) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(6) -168(3) 1_555 1_555 1_555 1_555 yes C(5) Rh S(1) C(15) -153(1) 1_555 1_555 1_555 1_555 yes C(5) Rh S(1) C(18) -44(1) 1_555 1_555 1_555 1_555 yes C(5) Rh S(3) C(11) -79(2) 1_555 1_555 1_555 1_555 yes C(5) Rh S(3) C(14) 23(2) 1_555 1_555 1_555 1_555 yes C(5) Rh C(1) C(6) -126(4) 1_555 1_555 1_555 1_555 yes C(5) Rh C(2) C(7) -169(3) 1_555 1_555 1_555 1_555 yes C(5) Rh C(3) C(8) 151(3) 1_555 1_555 1_555 1_555 yes C(5) Rh C(4) C(9) 115(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(7) 180.0 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 175(3) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) -10(5) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(5) C(10) 0(4) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) 8(4) 1_555 1_555 1_555 1_555 yes C(8) C(3) C(4) C(9) 3(5) 1_555 1_555 1_555 1_555 yes C(9) C(4) C(5) C(10) 3(5) 1_555 1_555 1_555 1_555 yes C(11) S(3) C(14) C(13) -86(5) 1_555 1_555 1_555 1_555 yes C(11) S(4) C(12) C(13) 70(6) 1_555 1_555 1_555 1_555 yes C(15) S(1) C(18) C(17) -62(2) 1_555 1_555 1_555 1_555 yes C(15) S(2) C(16) C(17) 63(3) 1_555 1_555 1_555 1_555 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(11) 3.55(4) 1_555 2_555 ? F(1) C(4) 3.15(6) 1_555 4_555 ? F(1) C(9) 3.25(5) 1_555 4_555 ? F(1) C(3) 3.29(6) 1_555 4_555 ? F(1) C(8) 3.47(5) 1_555 2_645 ? F(1) C(8) 3.51(7) 1_555 4_555 ? F(1) C(9) 3.58(5) 1_555 2_645 ? F(2) C(2) 3.04(4) 1_555 4_555 ? F(2) C(3) 3.08(4) 1_555 4_555 ? F(2) C(19) 3.2(1) 1_555 4_555 ? F(2) C(7) 3.25(6) 1_555 4_555 ? F(2) C(8) 3.26(6) 1_555 4_555 ? F(3) C(17) 3.12(5) 1_555 2_545 ? F(3) C(13) 3.2(1) 1_555 1_545 ? F(3) C(18) 3.36(5) 1_555 2_545 ? F(4) C(13) 3.3(1) 1_555 1_545 ? F(5) C(13) 3.0(1) 1_555 1_545 ? F(5) C(1) 3.20(4) 1_555 4_555 ? F(5) C(5) 3.33(4) 1_555 4_555 ? F(5) C(12) 3.43(6) 1_555 1_545 ? F(5) C(2) 3.43(4) 1_555 4_555 ? F(5) C(6) 3.58(5) 1_555 4_555 ? F(6) C(19) 3.4(1) 1_555 4_555 ? F(6) C(11) 3.53(6) 1_555 2_645 ? F(6) C(9) 3.53(5) 1_555 2_645 ? F(6) C(12) 3.56(6) 1_555 2_645 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_compound_8 _database_code_CSD 211820 _audit_creation_date 'Mon Jan 20 19:02:26 2003' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C14 H23 Cl2 Ir S2 ' _chemical_formula_moiety ? _chemical_formula_weight 518.58 _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 13.637(3) _cell_length_b 9.363(6) _cell_length_c 14.055(4) _cell_angle_alpha 90 _cell_angle_beta 109.00(2) _cell_angle_gamma 90 _cell_volume 1696(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.1 _cell_measurement_theta_max 12.4 _cell_measurement_temperature 301.2 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour pale _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.030 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 8.436 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.696 _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 AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 3320 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_theta_max 24.99 _diffrn_measured_fraction_theta_max 0.9997 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.9997 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.92 #------------------------------------------------------------------------------ # 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 expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2975 _reflns_number_gt 2152 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0334 _refine_ls_wR_factor_ref 0.0430 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2152 _refine_ls_number_parameters 172 _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.0004 _refine_diff_density_max 0.98 _refine_diff_density_min -0.83 _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) ; 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) ; Ir Ir -1.444 7.990 ;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 Ir 0.19088(2) 0.12780(4) 0.20431(2) 0.02375(10) Uani 1.00 d . . . Cl(1) Cl 0.2220(2) 0.1247(3) 0.0455(2) 0.0465(7) Uani 1.00 d . . . Cl(2) Cl 0.4242(2) 0.2381(3) 0.5913(2) 0.0572(8) Uani 1.00 d . . . S(1) S 0.3697(2) 0.1083(3) 0.2894(2) 0.0378(7) Uani 1.00 d . . . S(2) S 0.2191(2) -0.1207(3) 0.2225(2) 0.0338(6) Uani 1.00 d . . . C(1) C 0.0357(7) 0.1382(9) 0.2185(7) 0.030(2) Uani 1.00 d . . . C(2) C 0.0385(7) 0.225(1) 0.1384(7) 0.032(3) Uani 1.00 d . . . C(3) C 0.1156(7) 0.3354(9) 0.1784(7) 0.030(2) Uani 1.00 d . . . C(4) C 0.1585(7) 0.315(1) 0.2833(7) 0.031(2) Uani 1.00 d . . . C(5) C 0.1116(7) 0.1903(10) 0.3101(7) 0.027(2) Uani 1.00 d . . . C(6) C -0.0368(8) 0.016(1) 0.2123(9) 0.045(3) Uani 1.00 d . . . C(7) C -0.0292(8) 0.212(1) 0.0312(7) 0.039(3) Uani 1.00 d . . . C(8) C 0.1383(9) 0.456(1) 0.1188(9) 0.047(3) Uani 1.00 d . . . C(9) C 0.2367(9) 0.411(1) 0.3557(8) 0.043(3) Uani 1.00 d . . . C(10) C 0.1253(8) 0.1421(10) 0.4152(8) 0.038(3) Uani 1.00 d . . . C(11) C 0.3689(8) -0.010(1) 0.3911(8) 0.039(3) Uani 1.00 d . . . C(12) C 0.2909(8) -0.132(1) 0.3554(8) 0.044(3) Uani 1.00 d . . . C(13) C 0.3306(9) -0.144(1) 0.1808(8) 0.043(3) Uani 1.00 d . . . C(14) C 0.4098(8) -0.023(1) 0.2159(8) 0.042(3) Uani 1.00 d . . . H(1) H -0.1063 0.0495 0.1895 0.0538 Uiso 1.00 calc . . . H(2) H -0.0278 -0.0535 0.1665 0.0538 Uiso 1.00 calc . . . H(3) H -0.0224 -0.0260 0.2770 0.0538 Uiso 1.00 calc . . . H(4) H -0.0997 0.2223 0.0271 0.0469 Uiso 1.00 calc . . . H(5) H -0.0115 0.2836 -0.0080 0.0469 Uiso 1.00 calc . . . H(6) H -0.0193 0.1202 0.0064 0.0469 Uiso 1.00 calc . . . H(7) H 0.2101 0.4571 0.1265 0.0560 Uiso 1.00 calc . . . H(8) H 0.0991 0.4446 0.0497 0.0560 Uiso 1.00 calc . . . H(9) H 0.1199 0.5442 0.1424 0.0560 Uiso 1.00 calc . . . H(10) H 0.2535 0.3730 0.4219 0.0519 Uiso 1.00 calc . . . H(11) H 0.2976 0.4155 0.3371 0.0519 Uiso 1.00 calc . . . H(12) H 0.2082 0.5035 0.3537 0.0519 Uiso 1.00 calc . . . H(13) H 0.1020 0.2149 0.4498 0.0452 Uiso 1.00 calc . . . H(14) H 0.0860 0.0577 0.4132 0.0452 Uiso 1.00 calc . . . H(15) H 0.1965 0.1231 0.4494 0.0452 Uiso 1.00 calc . . . H(16) H 0.4362 -0.0496 0.4200 0.0471 Uiso 1.00 calc . . . H(17) H 0.3513 0.0436 0.4406 0.0471 Uiso 1.00 calc . . . H(18) H 0.2433 -0.1288 0.3919 0.0530 Uiso 1.00 calc . . . H(19) H 0.3273 -0.2203 0.3682 0.0530 Uiso 1.00 calc . . . H(20) H 0.3635 -0.2320 0.2069 0.0522 Uiso 1.00 calc . . . H(21) H 0.3074 -0.1475 0.1093 0.0522 Uiso 1.00 calc . . . H(22) H 0.4180 0.0223 0.1585 0.0505 Uiso 1.00 calc . . . H(23) H 0.4743 -0.0625 0.2558 0.0505 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 0.0243(2) 0.0240(2) 0.0222(2) 0.0017(2) 0.0066(1) 0.0014(2) Cl(1) 0.054(2) 0.060(2) 0.030(1) 0.013(1) 0.020(1) 0.012(1) Cl(2) 0.051(2) 0.052(2) 0.056(2) 0.018(1) 0.001(1) -0.015(1) S(1) 0.026(1) 0.035(1) 0.048(2) -0.001(1) 0.007(1) -0.007(1) S(2) 0.033(1) 0.027(1) 0.039(1) 0.000(1) 0.008(1) -0.002(1) C(1) 0.028(4) 0.021(4) 0.037(5) 0.010(4) 0.007(4) -0.002(4) C(2) 0.027(5) 0.038(5) 0.029(5) 0.016(4) 0.008(4) 0.004(4) C(3) 0.032(5) 0.023(5) 0.036(5) 0.005(4) 0.010(4) -0.004(4) C(4) 0.021(4) 0.037(5) 0.033(5) 0.004(4) 0.007(4) -0.010(4) C(5) 0.027(5) 0.031(5) 0.026(5) 0.004(4) 0.011(4) -0.006(4) C(6) 0.035(5) 0.049(6) 0.049(7) 0.000(5) 0.011(5) 0.004(5) C(7) 0.033(5) 0.047(6) 0.032(6) 0.003(5) 0.004(4) 0.010(5) C(8) 0.051(7) 0.039(6) 0.054(7) 0.006(5) 0.022(6) 0.017(5) C(9) 0.050(6) 0.032(5) 0.044(6) -0.008(5) 0.009(5) -0.011(5) C(10) 0.044(6) 0.038(6) 0.035(5) 0.001(5) 0.017(5) -0.001(5) C(11) 0.033(5) 0.052(6) 0.028(5) 0.016(5) 0.003(4) -0.007(5) C(12) 0.054(6) 0.047(6) 0.032(6) -0.005(6) 0.016(5) 0.010(5) C(13) 0.056(7) 0.039(6) 0.042(6) 0.011(5) 0.026(5) -0.004(5) C(14) 0.041(6) 0.047(6) 0.036(6) 0.013(5) 0.010(5) 0.005(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 Cl(1) 2.404(2) . . yes Ir S(1) 2.348(2) . . yes Ir S(2) 2.358(3) . . yes Ir C(1) 2.192(9) . . yes Ir C(2) 2.182(8) . . yes Ir C(3) 2.173(9) . . yes Ir C(4) 2.193(9) . . yes Ir C(5) 2.184(8) . . yes S(1) C(11) 1.81(1) . . yes S(1) C(14) 1.80(1) . . yes S(2) C(12) 1.81(1) . . yes S(2) C(13) 1.81(1) . . yes C(1) C(2) 1.40(1) . . yes C(1) C(5) 1.45(1) . . yes C(1) C(6) 1.50(1) . . yes C(2) C(3) 1.45(1) . . yes C(2) C(7) 1.49(1) . . yes C(3) C(4) 1.41(1) . . yes C(3) C(8) 1.50(1) . . yes C(4) C(5) 1.44(1) . . yes C(4) C(9) 1.51(1) . . yes C(5) C(10) 1.50(1) . . yes C(6) H(1) 0.950 . . no C(6) H(2) 0.951 . . no C(6) H(3) 0.949 . . no C(7) H(4) 0.950 . . no C(7) H(5) 0.950 . . no C(7) H(6) 0.949 . . no C(8) H(7) 0.950 . . no C(8) H(8) 0.953 . . no C(8) H(9) 0.948 . . no C(9) H(10) 0.952 . . no C(9) H(11) 0.946 . . no C(9) H(12) 0.951 . . no C(10) H(13) 0.947 . . no C(10) H(14) 0.957 . . no C(10) H(15) 0.947 . . no C(11) C(12) 1.53(1) . . yes C(11) H(16) 0.947 . . no C(11) H(17) 0.949 . . no C(12) H(18) 0.950 . . no C(12) H(19) 0.949 . . no C(13) C(14) 1.53(1) . . yes C(13) H(20) 0.953 . . no C(13) H(21) 0.948 . . no C(14) H(22) 0.954 . . no C(14) H(23) 0.944 . . 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 S(1) 90.21(9) . . 0_555 yes Cl(1) Ir S(2) 90.95(9) . . 0_555 yes Cl(1) Ir C(1) 123.6(3) . . 0_555 yes Cl(1) Ir C(2) 92.4(2) . . 0_555 yes Cl(1) Ir C(3) 94.1(3) . . 0_555 yes Cl(1) Ir C(4) 127.2(3) . . 0_555 yes Cl(1) Ir C(5) 155.7(3) . . 0_555 yes S(1) Ir S(2) 76.24(9) . . 0_555 yes S(1) Ir C(1) 146.2(3) . . 0_555 yes S(1) Ir C(2) 159.5(3) . . 0_555 yes S(1) Ir C(3) 120.7(3) . . 0_555 yes S(1) Ir C(4) 98.7(2) . . 0_555 yes S(1) Ir C(5) 109.7(2) . . 0_555 yes S(2) Ir C(1) 99.3(2) . . 0_555 yes S(2) Ir C(2) 124.0(3) . . 0_555 yes S(2) Ir C(3) 162.2(3) . . 0_555 yes S(2) Ir C(4) 141.7(3) . . 0_555 yes S(2) Ir C(5) 106.9(2) . . 0_555 yes C(1) Ir C(2) 37.4(3) . . 0_555 yes C(1) Ir C(3) 63.8(3) . . 0_555 yes C(1) Ir C(4) 63.9(3) . . 0_555 yes C(1) Ir C(5) 38.7(3) . . 0_555 yes C(2) Ir C(3) 38.8(3) . . 0_555 yes C(2) Ir C(4) 63.9(3) . . 0_555 yes C(2) Ir C(5) 64.1(3) . . 0_555 yes C(3) Ir C(4) 37.7(3) . . 0_555 yes C(3) Ir C(5) 64.1(3) . . 0_555 yes C(4) Ir C(5) 38.3(3) . . 0_555 yes Ir S(1) C(11) 100.2(3) . . 0_555 yes Ir S(1) C(14) 102.7(4) . . 0_555 yes C(11) S(1) C(14) 96.6(5) . . 0_555 yes Ir S(2) C(12) 100.7(4) . . 0_555 yes Ir S(2) C(13) 102.1(3) . . 0_555 yes C(12) S(2) C(13) 95.6(5) . . 0_555 yes Ir C(1) C(2) 70.9(5) . . 0_555 yes Ir C(1) C(5) 70.4(5) . . 0_555 yes Ir C(1) C(6) 126.9(6) . . 0_555 yes C(2) C(1) C(5) 108.6(8) . . 0_555 yes C(2) C(1) C(6) 126.1(9) . . 0_555 yes C(5) C(1) C(6) 125.2(9) . . 0_555 yes Ir C(2) C(1) 71.7(5) . . 0_555 yes Ir C(2) C(3) 70.2(5) . . 0_555 yes Ir C(2) C(7) 125.6(6) . . 0_555 yes C(1) C(2) C(3) 108.0(8) . . 0_555 yes C(1) C(2) C(7) 126.2(9) . . 0_555 yes C(3) C(2) C(7) 125.8(9) . . 0_555 yes Ir C(3) C(2) 70.9(5) . . 0_555 yes Ir C(3) C(4) 71.9(5) . . 0_555 yes Ir C(3) C(8) 126.7(7) . . 0_555 yes C(2) C(3) C(4) 108.1(8) . . 0_555 yes C(2) C(3) C(8) 125.1(9) . . 0_555 yes C(4) C(3) C(8) 126.6(9) . . 0_555 yes Ir C(4) C(3) 70.3(5) . . 0_555 yes Ir C(4) C(5) 70.5(5) . . 0_555 yes Ir C(4) C(9) 127.1(7) . . 0_555 yes C(3) C(4) C(5) 108.4(8) . . 0_555 yes C(3) C(4) C(9) 125.9(9) . . 0_555 yes C(5) C(4) C(9) 125.7(9) . . 0_555 yes Ir C(5) C(1) 71.0(5) . . 0_555 yes Ir C(5) C(4) 71.2(5) . . 0_555 yes Ir C(5) C(10) 131.3(7) . . 0_555 yes C(1) C(5) C(4) 106.9(8) . . 0_555 yes C(1) C(5) C(10) 126.8(8) . . 0_555 yes C(4) C(5) C(10) 125.4(8) . . 0_555 yes C(1) C(6) H(1) 109.4 . . 0_555 no C(1) C(6) H(2) 109.4 . . 0_555 no C(1) C(6) H(3) 109.7 . . 0_555 no H(1) C(6) H(2) 109.4 . . 0_555 no H(1) C(6) H(3) 109.5 . . 0_555 no H(2) C(6) H(3) 109.5 . . 0_555 no C(2) C(7) H(4) 109.3 . . 0_555 no C(2) C(7) H(5) 109.6 . . 0_555 no C(2) C(7) H(6) 109.4 . . 0_555 no H(4) C(7) H(5) 109.4 . . 0_555 no H(4) C(7) H(6) 109.5 . . 0_555 no H(5) C(7) H(6) 109.5 . . 0_555 no C(3) C(8) H(7) 109.4 . . 0_555 no C(3) C(8) H(8) 109.3 . . 0_555 no C(3) C(8) H(9) 109.7 . . 0_555 no H(7) C(8) H(8) 109.3 . . 0_555 no H(7) C(8) H(9) 109.7 . . 0_555 no H(8) C(8) H(9) 109.4 . . 0_555 no C(4) C(9) H(10) 109.2 . . 0_555 no C(4) C(9) H(11) 109.7 . . 0_555 no C(4) C(9) H(12) 109.4 . . 0_555 no H(10) C(9) H(11) 109.6 . . 0_555 no H(10) C(9) H(12) 109.2 . . 0_555 no H(11) C(9) H(12) 109.7 . . 0_555 no C(5) C(10) H(13) 109.6 . . 0_555 no C(5) C(10) H(14) 109.1 . . 0_555 no C(5) C(10) H(15) 109.8 . . 0_555 no H(13) C(10) H(14) 109.2 . . 0_555 no H(13) C(10) H(15) 110.0 . . 0_555 no H(14) C(10) H(15) 109.1 . . 0_555 no S(1) C(11) C(12) 112.3(7) . . 0_555 yes S(1) C(11) H(16) 108.9 . . 0_555 no S(1) C(11) H(17) 108.7 . . 0_555 no C(12) C(11) H(16) 108.6 . . 0_555 no C(12) C(11) H(17) 108.5 . . 0_555 no H(16) C(11) H(17) 109.8 . . 0_555 no S(2) C(12) C(11) 112.3(7) . . 0_555 yes S(2) C(12) H(18) 108.7 . . 0_555 no S(2) C(12) H(19) 108.8 . . 0_555 no C(11) C(12) H(18) 108.7 . . 0_555 no C(11) C(12) H(19) 108.7 . . 0_555 no H(18) C(12) H(19) 109.6 . . 0_555 no S(2) C(13) C(14) 112.5(7) . . 0_555 yes S(2) C(13) H(20) 108.5 . . 0_555 no S(2) C(13) H(21) 108.8 . . 0_555 no C(14) C(13) H(20) 108.5 . . 0_555 no C(14) C(13) H(21) 109.1 . . 0_555 no H(20) C(13) H(21) 109.4 . . 0_555 no S(1) C(14) C(13) 112.1(7) . . 0_555 yes S(1) C(14) H(22) 108.6 . . 0_555 no S(1) C(14) H(23) 109.2 . . 0_555 no C(13) C(14) H(22) 108.3 . . 0_555 no C(13) C(14) H(23) 109.1 . . 0_555 no H(22) C(14) H(23) 109.6 . . 0_555 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 S(1) C(11) C(12) 42.4(7) 0_555 9_1 5_555 55_5 yes Ir S(1) C(14) C(13) -39.7(8) 0_555 9_1 5_555 55_5 yes Ir S(2) C(12) C(11) -39.7(7) 0_555 9_1 5_555 55_5 yes Ir S(2) C(13) C(14) 39.0(8) 0_555 9_1 5_555 55_5 yes Ir C(1) C(2) C(3) -61.2(6) 0_555 9_1 5_555 55_5 yes Ir C(1) C(2) C(7) 121.2(9) 0_555 9_1 5_555 55_5 yes Ir C(1) C(5) C(4) 62.5(6) 0_555 9_1 5_555 55_5 yes Ir C(1) C(5) C(10) -127.9(9) 0_555 9_1 5_555 55_5 yes Ir C(2) C(1) C(5) 60.6(6) 0_555 9_1 5_555 55_5 yes Ir C(2) C(1) C(6) -122.2(9) 0_555 9_1 5_555 55_5 yes Ir C(2) C(3) C(4) -62.7(6) 0_555 9_1 5_555 55_5 yes Ir C(2) C(3) C(8) 122.0(9) 0_555 9_1 5_555 55_5 yes Ir C(3) C(2) C(1) 62.1(6) 0_555 9_1 5_555 55_5 yes Ir C(3) C(2) C(7) -120.2(9) 0_555 9_1 5_555 55_5 yes Ir C(3) C(4) C(5) -60.5(6) 0_555 9_1 5_555 55_5 yes Ir C(3) C(4) C(9) 122.1(9) 0_555 9_1 5_555 55_5 yes Ir C(4) C(3) C(2) 62.1(6) 0_555 9_1 5_555 55_5 yes Ir C(4) C(3) C(8) -122.7(10) 0_555 9_1 5_555 55_5 yes Ir C(4) C(5) C(1) -62.4(6) 0_555 9_1 5_555 55_5 yes Ir C(4) C(5) C(10) 127.9(9) 0_555 9_1 5_555 55_5 yes Ir C(5) C(1) C(2) -60.9(6) 0_555 9_1 5_555 55_5 yes Ir C(5) C(1) C(6) 121.9(9) 0_555 9_1 5_555 55_5 yes Ir C(5) C(4) C(3) 60.4(6) 0_555 9_1 5_555 55_5 yes Ir C(5) C(4) C(9) -122.2(9) 0_555 9_1 5_555 55_5 yes Cl(1) Ir S(1) C(11) -141.7(3) 0_555 9_1 5_555 55_5 yes Cl(1) Ir S(1) C(14) -42.5(4) 0_555 9_1 5_555 55_5 yes Cl(1) Ir S(2) C(12) 140.3(4) 0_555 9_1 5_555 55_5 yes Cl(1) Ir S(2) C(13) 42.1(4) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(1) C(2) -38.4(6) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(1) C(5) -157.2(4) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(1) C(6) 83.0(9) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(2) C(1) 148.8(5) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(2) C(3) -93.6(5) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(2) C(7) 26.9(8) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(3) C(2) 88.8(5) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(3) C(4) -153.9(5) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(3) C(8) -31.3(9) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(4) C(3) 33.4(6) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(4) C(5) 152.2(4) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(4) C(9) -87.3(9) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(5) C(1) 51.8(9) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(5) C(4) -64.5(8) 0_555 9_1 5_555 55_5 yes Cl(1) Ir C(5) C(10) 174.5(6) 0_555 9_1 5_555 55_5 yes S(1) Ir S(2) C(12) 50.3(4) 0_555 9_1 5_555 55_5 yes S(1) Ir S(2) C(13) -47.9(4) 0_555 9_1 5_555 55_5 yes S(1) Ir C(1) C(2) 145.0(5) 0_555 9_1 5_555 55_5 yes S(1) Ir C(1) C(5) 26.2(7) 0_555 9_1 5_555 55_5 yes S(1) Ir C(1) C(6) -93.7(9) 0_555 9_1 5_555 55_5 yes S(1) Ir C(2) C(1) -114.1(7) 0_555 9_1 5_555 55_5 yes S(1) Ir C(2) C(3) 3(1) 0_555 9_1 5_555 55_5 yes S(1) Ir C(2) C(7) 124.1(8) 0_555 9_1 5_555 55_5 yes S(1) Ir C(3) C(2) -178.5(4) 0_555 9_1 5_555 55_5 yes S(1) Ir C(3) C(4) -61.2(6) 0_555 9_1 5_555 55_5 yes S(1) Ir C(3) C(8) 61.4(9) 0_555 9_1 5_555 55_5 yes S(1) Ir C(4) C(3) 130.3(5) 0_555 9_1 5_555 55_5 yes S(1) Ir C(4) C(5) -110.9(5) 0_555 9_1 5_555 55_5 yes S(1) Ir C(4) C(9) 9.6(9) 0_555 9_1 5_555 55_5 yes S(1) Ir C(5) C(1) -164.9(4) 0_555 9_1 5_555 55_5 yes S(1) Ir C(5) C(4) 78.8(5) 0_555 9_1 5_555 55_5 yes S(1) Ir C(5) C(10) -42.2(9) 0_555 9_1 5_555 55_5 yes S(1) C(11) C(12) S(2) -1.6(9) 0_555 9_1 5_555 55_5 yes S(1) C(14) C(13) S(2) 0.2(10) 0_555 9_1 5_555 55_5 yes S(2) Ir S(1) C(11) -50.8(3) 0_555 9_1 5_555 55_5 yes S(2) Ir S(1) C(14) 48.5(4) 0_555 9_1 5_555 55_5 yes S(2) Ir C(1) C(2) -135.8(5) 0_555 9_1 5_555 55_5 yes S(2) Ir C(1) C(5) 105.4(5) 0_555 9_1 5_555 55_5 yes S(2) Ir C(1) C(6) -14.5(9) 0_555 9_1 5_555 55_5 yes S(2) Ir C(2) C(1) 56.0(6) 0_555 9_1 5_555 55_5 yes S(2) Ir C(2) C(3) 173.6(4) 0_555 9_1 5_555 55_5 yes S(2) Ir C(2) C(7) -65.9(9) 0_555 9_1 5_555 55_5 yes S(2) Ir C(3) C(2) -17(1) 0_555 9_1 5_555 55_5 yes S(2) Ir C(3) C(4) 99.8(9) 0_555 9_1 5_555 55_5 yes S(2) Ir C(3) C(8) -137.6(8) 0_555 9_1 5_555 55_5 yes S(2) Ir C(4) C(3) -150.9(4) 0_555 9_1 5_555 55_5 yes S(2) Ir C(4) C(5) -32.1(7) 0_555 9_1 5_555 55_5 yes S(2) Ir C(4) C(9) 88.4(9) 0_555 9_1 5_555 55_5 yes S(2) Ir C(5) C(1) -83.8(5) 0_555 9_1 5_555 55_5 yes S(2) Ir C(5) C(4) 159.9(5) 0_555 9_1 5_555 55_5 yes S(2) Ir C(5) C(10) 38.8(9) 0_555 9_1 5_555 55_5 yes C(1) Ir S(1) C(11) 35.5(5) 0_555 9_1 5_555 55_5 yes C(1) Ir S(1) C(14) 134.7(5) 0_555 9_1 5_555 55_5 yes C(1) Ir S(2) C(12) -95.5(4) 0_555 9_1 5_555 55_5 yes C(1) Ir S(2) C(13) 166.3(4) 0_555 9_1 5_555 55_5 yes C(1) Ir C(2) C(3) 117.6(8) 0_555 9_1 5_555 55_5 yes C(1) Ir C(2) C(7) -121(1) 0_555 9_1 5_555 55_5 yes C(1) Ir C(3) C(2) -36.8(5) 0_555 9_1 5_555 55_5 yes C(1) Ir C(3) C(4) 80.5(6) 0_555 9_1 5_555 55_5 yes C(1) Ir C(3) C(8) -156(1) 0_555 9_1 5_555 55_5 yes C(1) Ir C(4) C(3) -80.2(6) 0_555 9_1 5_555 55_5 yes C(1) Ir C(4) C(5) 38.6(5) 0_555 9_1 5_555 55_5 yes C(1) Ir C(4) C(9) 159(1) 0_555 9_1 5_555 55_5 yes C(1) Ir C(5) C(4) -116.3(7) 0_555 9_1 5_555 55_5 yes C(1) Ir C(5) C(10) 122(1) 0_555 9_1 5_555 55_5 yes C(1) C(2) Ir C(3) -117.6(8) 0_555 9_1 5_555 55_5 yes C(1) C(2) Ir C(4) -80.4(6) 0_555 9_1 5_555 55_5 yes C(1) C(2) Ir C(5) -37.5(5) 0_555 9_1 5_555 55_5 yes C(1) C(2) C(3) C(4) -0.6(10) 0_555 9_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -175.9(9) 0_555 9_1 5_555 55_5 yes C(1) C(5) Ir C(2) 36.3(5) 0_555 9_1 5_555 55_5 yes C(1) C(5) Ir C(3) 79.7(5) 0_555 9_1 5_555 55_5 yes C(1) C(5) Ir C(4) 116.3(7) 0_555 9_1 5_555 55_5 yes C(1) C(5) C(4) C(3) -2.0(9) 0_555 9_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 175.5(9) 0_555 9_1 5_555 55_5 yes C(2) Ir S(1) C(11) 120.7(8) 0_555 9_1 5_555 55_5 yes C(2) Ir S(1) C(14) -140.0(8) 0_555 9_1 5_555 55_5 yes C(2) Ir S(2) C(12) -126.1(4) 0_555 9_1 5_555 55_5 yes C(2) Ir S(2) C(13) 135.6(5) 0_555 9_1 5_555 55_5 yes C(2) Ir C(1) C(5) -118.8(8) 0_555 9_1 5_555 55_5 yes C(2) Ir C(1) C(6) 121(1) 0_555 9_1 5_555 55_5 yes C(2) Ir C(3) C(4) 117.3(8) 0_555 9_1 5_555 55_5 yes C(2) Ir C(3) C(8) -120(1) 0_555 9_1 5_555 55_5 yes C(2) Ir C(4) C(3) -38.4(5) 0_555 9_1 5_555 55_5 yes C(2) Ir C(4) C(5) 80.5(6) 0_555 9_1 5_555 55_5 yes C(2) Ir C(4) C(9) -159(1) 0_555 9_1 5_555 55_5 yes C(2) Ir C(5) C(4) -80.0(6) 0_555 9_1 5_555 55_5 yes C(2) Ir C(5) C(10) 159.0(10) 0_555 9_1 5_555 55_5 yes C(2) C(1) Ir C(3) 38.3(6) 0_555 9_1 5_555 55_5 yes C(2) C(1) Ir C(4) 80.5(6) 0_555 9_1 5_555 55_5 yes C(2) C(1) Ir C(5) 118.8(8) 0_555 9_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 1.6(10) 0_555 9_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 171.2(9) 0_555 9_1 5_555 55_5 yes C(2) C(3) Ir C(4) -117.3(8) 0_555 9_1 5_555 55_5 yes C(2) C(3) Ir C(5) -80.1(6) 0_555 9_1 5_555 55_5 yes C(2) C(3) C(4) C(5) 1.6(10) 0_555 9_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -175.8(9) 0_555 9_1 5_555 55_5 yes C(3) Ir S(1) C(11) 123.3(4) 0_555 9_1 5_555 55_5 yes C(3) Ir S(1) C(14) -137.4(5) 0_555 9_1 5_555 55_5 yes C(3) Ir S(2) C(12) -113.0(9) 0_555 9_1 5_555 55_5 yes C(3) Ir S(2) C(13) 148.8(9) 0_555 9_1 5_555 55_5 yes C(3) Ir C(1) C(5) -80.5(6) 0_555 9_1 5_555 55_5 yes C(3) Ir C(1) C(6) 159.6(10) 0_555 9_1 5_555 55_5 yes C(3) Ir C(2) C(7) 120(1) 0_555 9_1 5_555 55_5 yes C(3) Ir C(4) C(5) 118.8(8) 0_555 9_1 5_555 55_5 yes C(3) Ir C(4) C(9) -120(1) 0_555 9_1 5_555 55_5 yes C(3) Ir C(5) C(4) -36.6(5) 0_555 9_1 5_555 55_5 yes C(3) Ir C(5) C(10) -157.6(10) 0_555 9_1 5_555 55_5 yes C(3) C(2) Ir C(4) 37.3(5) 0_555 9_1 5_555 55_5 yes C(3) C(2) Ir C(5) 80.1(6) 0_555 9_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -0.6(10) 0_555 9_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 176.5(8) 0_555 9_1 5_555 55_5 yes C(3) C(4) Ir C(5) -118.8(8) 0_555 9_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -171.7(8) 0_555 9_1 5_555 55_5 yes C(4) Ir S(1) C(11) 90.5(4) 0_555 9_1 5_555 55_5 yes C(4) Ir S(1) C(14) -170.3(4) 0_555 9_1 5_555 55_5 yes C(4) Ir S(2) C(12) -36.3(5) 0_555 9_1 5_555 55_5 yes C(4) Ir S(2) C(13) -134.5(5) 0_555 9_1 5_555 55_5 yes C(4) Ir C(1) C(5) -38.3(5) 0_555 9_1 5_555 55_5 yes C(4) Ir C(1) C(6) -158.1(10) 0_555 9_1 5_555 55_5 yes C(4) Ir C(2) C(7) 157.8(10) 0_555 9_1 5_555 55_5 yes C(4) Ir C(3) C(8) 122(1) 0_555 9_1 5_555 55_5 yes C(4) Ir C(5) C(10) -121(1) 0_555 9_1 5_555 55_5 yes C(4) C(3) Ir C(5) 37.2(5) 0_555 9_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 177.0(8) 0_555 9_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -175.6(8) 0_555 9_1 5_555 55_5 yes C(5) Ir S(1) C(11) 52.5(4) 0_555 9_1 5_555 55_5 yes C(5) Ir S(1) C(14) 151.7(4) 0_555 9_1 5_555 55_5 yes C(5) Ir S(2) C(12) -56.4(4) 0_555 9_1 5_555 55_5 yes C(5) Ir S(2) C(13) -154.7(4) 0_555 9_1 5_555 55_5 yes C(5) Ir C(1) C(6) -119(1) 0_555 9_1 5_555 55_5 yes C(5) Ir C(2) C(7) -159.4(9) 0_555 9_1 5_555 55_5 yes C(5) Ir C(3) C(8) 159(1) 0_555 9_1 5_555 55_5 yes C(5) Ir C(4) C(9) 120(1) 0_555 9_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -178.3(8) 0_555 9_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 176.8(9) 0_555 9_1 5_555 55_5 yes C(6) C(1) C(2) C(7) -1(1) 0_555 9_1 5_555 55_5 yes C(6) C(1) C(5) C(10) -6(1) 0_555 9_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 1(1) 0_555 9_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 0(1) 0_555 9_1 5_555 55_5 yes C(9) C(4) C(5) C(10) 5(1) 0_555 9_1 5_555 55_5 yes C(11) S(1) C(14) C(13) 62.4(8) 0_555 9_1 5_555 55_5 yes C(11) C(12) S(2) C(13) 63.8(8) 0_555 9_1 5_555 55_5 yes C(12) S(2) C(13) C(14) -63.2(8) 0_555 9_1 5_555 55_5 yes C(12) C(11) S(1) C(14) -61.9(8) 0_555 9_1 5_555 55_5 yes C(12) C(11) S(1) C(14) -61.9(8) 0_555 9_1 5_555 55_5 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) C(12) 3.47(1) . 2_556 ? Cl(2) C(11) 3.483(10) . 3_656 ? Cl(2) C(11) 3.54(1) . . ? Cl(2) C(14) 3.54(1) . 3_656 ? C(3) C(14) 3.49(1) . 4_455 ? #------------------------------------------------------------------------------ data_compound_1 _database_code_CSD 211821 _audit_creation_date 'Thu Jun 6 16:03:36 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C14 H22 Cl F6 P S2 Ru ' _chemical_formula_moiety ? _chemical_formula_weight 535.93 _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 8.894(6) _cell_length_b 20.590(9) _cell_length_c 10.918(7) _cell_angle_alpha 90 _cell_angle_beta 96.86(5) _cell_angle_gamma 90 _cell_volume 1984(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.9 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 300.2 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.793 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.265 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.896 _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 AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 3847 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.16 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 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 expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3490 _reflns_number_gt 2507 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0722 _refine_ls_wR_factor_ref 0.1287 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3490 _refine_ls_number_parameters 226 _refine_ls_goodness_of_fit_ref 1.858 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00203|Fo|^2^]' _refine_ls_shift/su_max 0.0423 _refine_diff_density_max 2.55 _refine_diff_density_min -1.07 _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) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;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 Ru Ru 0.18667(9) 0.21180(4) 0.29011(7) 0.0310(2) Uani 1.00 d . . . Cl Cl 0.1562(4) 0.2371(2) 0.0742(3) 0.0529(9) Uani 1.00 d . . . S(1) S 0.4436(3) 0.1861(2) 0.2766(3) 0.0470(8) Uani 1.00 d . . . S(2) S 0.1844(3) 0.0988(1) 0.2429(3) 0.0465(8) Uani 1.00 d . . . P P 0.7792(4) 0.4515(2) 0.2468(3) 0.0474(9) Uani 1.00 d . . . F(1) F 0.902(1) 0.4368(6) 0.1574(8) 0.114(4) Uani 1.00 d . . . F(2) F 0.650(1) 0.4546(6) 0.1355(7) 0.100(4) Uani 1.00 d . . . F(3) F 0.808(1) 0.5257(6) 0.239(1) 0.134(5) Uani 1.00 d . . . F(4) F 0.6599(10) 0.4665(5) 0.3371(9) 0.090(3) Uani 1.00 d . . . F(5) F 0.910(1) 0.4460(6) 0.3588(8) 0.106(4) Uani 1.00 d . . . F(6) F 0.749(2) 0.3773(5) 0.257(1) 0.134(5) Uani 1.00 d . . . C(1) C 0.211(1) 0.3055(5) 0.3911(10) 0.043(3) Uani 1.00 d . . . C(2) C 0.070(1) 0.3039(5) 0.3178(10) 0.039(3) Uani 1.00 d . . . C(3) C -0.035(1) 0.2534(6) 0.327(1) 0.045(3) Uani 1.00 d . . . C(4) C 0.007(1) 0.2012(6) 0.415(1) 0.048(3) Uani 1.00 d . . . C(5) C 0.150(1) 0.2023(6) 0.484(1) 0.047(3) Uani 1.00 d . . . C(6) C 0.249(1) 0.2527(6) 0.4722(10) 0.044(3) Uani 1.00 d . . . C(7) C 0.331(1) 0.3598(6) 0.384(1) 0.051(3) Uani 1.00 d . . . C(8) C 0.327(2) 0.4057(7) 0.489(1) 0.071(5) Uani 1.00 d . . . C(9) C 0.306(2) 0.3956(8) 0.260(2) 0.083(6) Uani 1.00 d . . . C(10) C -0.107(2) 0.1450(7) 0.413(1) 0.069(5) Uani 1.00 d . . . C(11) C 0.464(1) 0.1191(6) 0.385(1) 0.052(4) Uani 1.00 d . . . C(12) C 0.331(1) 0.0710(6) 0.362(1) 0.054(4) Uani 1.00 d . . . C(13) C 0.299(1) 0.0942(6) 0.116(1) 0.055(4) Uani 1.00 d . . . C(14) C 0.431(2) 0.1378(7) 0.136(1) 0.059(4) Uani 1.00 d . . . H(1) H 0.0462 0.3379 0.2569 0.0471 Uiso 1.00 calc . . . H(2) H -0.1326 0.2536 0.2784 0.0548 Uiso 1.00 calc . . . H(3) H 0.1786 0.1666 0.5374 0.0549 Uiso 1.00 calc . . . H(4) H 0.3460 0.2524 0.5212 0.0533 Uiso 1.00 calc . . . H(5) H 0.4280 0.3400 0.3918 0.0612 Uiso 1.00 calc . . . H(6) H 0.3468 0.3828 0.5644 0.0846 Uiso 1.00 calc . . . H(7) H 0.4031 0.4379 0.4845 0.0846 Uiso 1.00 calc . . . H(8) H 0.2308 0.4257 0.4835 0.0846 Uiso 1.00 calc . . . H(9) H 0.3822 0.4277 0.2571 0.0998 Uiso 1.00 calc . . . H(10) H 0.3101 0.3655 0.1947 0.0998 Uiso 1.00 calc . . . H(11) H 0.2091 0.4161 0.2514 0.0998 Uiso 1.00 calc . . . H(12) H -0.2015 0.1608 0.4314 0.0807 Uiso 1.00 calc . . . H(13) H -0.1199 0.1257 0.3323 0.0807 Uiso 1.00 calc . . . H(14) H -0.0700 0.1129 0.4712 0.0807 Uiso 1.00 calc . . . H(19) H 0.5558 0.0970 0.3771 0.0638 Uiso 1.00 calc . . . H(20) H 0.4673 0.1361 0.4666 0.0638 Uiso 1.00 calc . . . H(21) H 0.2871 0.0652 0.4370 0.0638 Uiso 1.00 calc . . . H(22) H 0.3686 0.0302 0.3378 0.0638 Uiso 1.00 calc . . . H(23) H 0.3328 0.0506 0.1093 0.0649 Uiso 1.00 calc . . . H(24) H 0.2380 0.1061 0.0420 0.0649 Uiso 1.00 calc . . . H(25) H 0.4263 0.1667 0.0680 0.0714 Uiso 1.00 calc . . . H(26) H 0.5196 0.1119 0.1390 0.0714 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 Ru 0.0332(5) 0.0329(5) 0.0273(5) 0.0024(3) 0.0050(3) -0.0025(3) Cl 0.063(2) 0.062(2) 0.033(1) 0.006(1) 0.004(1) 0.006(1) S(1) 0.044(2) 0.048(2) 0.051(2) 0.004(1) 0.013(1) -0.003(1) S(2) 0.059(2) 0.038(2) 0.043(2) -0.002(1) 0.007(1) -0.008(1) P 0.054(2) 0.047(2) 0.042(2) 0.000(1) 0.010(1) -0.004(1) F(1) 0.082(6) 0.21(1) 0.063(6) 0.040(7) 0.041(5) -0.007(7) F(2) 0.093(6) 0.16(1) 0.048(5) 0.035(7) -0.005(4) -0.005(5) F(3) 0.16(1) 0.075(7) 0.17(1) -0.037(7) 0.032(9) 0.026(7) F(4) 0.075(6) 0.110(8) 0.090(6) -0.004(5) 0.031(5) -0.009(6) F(5) 0.078(6) 0.17(1) 0.060(5) 0.024(7) -0.011(5) -0.022(6) F(6) 0.142(9) 0.059(6) 0.19(1) -0.009(7) -0.006(9) 0.002(7) C(1) 0.061(7) 0.036(6) 0.036(6) 0.009(5) 0.024(5) -0.003(5) C(2) 0.049(6) 0.034(6) 0.034(5) 0.000(5) 0.006(5) 0.000(4) C(3) 0.039(6) 0.053(7) 0.044(6) 0.014(5) 0.010(5) -0.002(5) C(4) 0.022(5) 0.054(7) 0.070(8) 0.002(5) 0.017(5) 0.011(6) C(5) 0.060(7) 0.040(7) 0.044(6) 0.013(5) 0.013(5) 0.002(5) C(6) 0.044(6) 0.057(7) 0.032(6) 0.003(6) 0.003(5) -0.010(5) C(7) 0.044(6) 0.045(7) 0.065(8) -0.012(5) 0.007(5) -0.014(6) C(8) 0.070(9) 0.062(9) 0.080(10) -0.021(7) 0.009(7) -0.034(8) C(9) 0.09(1) 0.051(9) 0.12(1) -0.021(8) 0.037(10) 0.007(9) C(10) 0.069(9) 0.065(9) 0.077(10) -0.002(7) 0.022(8) 0.000(8) C(11) 0.053(7) 0.048(7) 0.058(7) 0.016(6) 0.017(6) 0.008(6) C(12) 0.066(8) 0.046(7) 0.050(7) 0.008(6) 0.003(6) 0.009(6) C(13) 0.066(8) 0.054(8) 0.043(7) 0.007(6) 0.000(6) -0.017(6) C(14) 0.070(8) 0.066(9) 0.046(7) 0.020(7) 0.030(6) 0.009(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 Ru Cl 2.398(3) . . yes Ru S(1) 2.368(3) . . yes Ru S(2) 2.384(3) . . yes Ru C(1) 2.22(1) . . yes Ru C(2) 2.20(1) . . yes Ru C(3) 2.23(1) . . yes Ru C(4) 2.23(1) . . yes Ru C(5) 2.18(1) . . yes Ru C(6) 2.17(1) . . yes S(1) C(11) 1.81(1) . . yes S(1) C(14) 1.82(1) . . yes S(2) C(12) 1.82(1) . . yes S(2) C(13) 1.81(1) . . yes P F(1) 1.578(8) . . yes P F(2) 1.572(9) . . yes P F(3) 1.55(1) . . yes P F(4) 1.564(9) . . yes P F(5) 1.587(9) . . yes P F(6) 1.56(1) . . yes C(1) C(2) 1.41(2) . . yes C(1) C(6) 1.42(2) . . yes C(1) C(7) 1.55(2) . . yes C(2) C(3) 1.41(2) . . yes C(3) C(4) 1.46(2) . . yes C(4) C(5) 1.40(2) . . yes C(4) C(10) 1.54(2) . . yes C(5) C(6) 1.37(2) . . yes C(7) C(8) 1.48(2) . . yes C(7) C(9) 1.54(2) . . yes C(11) C(12) 1.54(2) . . yes C(13) C(14) 1.47(2) . . 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 Ru S(1) 89.1(1) . . 0_555 yes Cl Ru S(2) 90.2(1) . . 0_555 yes Cl Ru C(1) 107.0(3) . . 0_555 yes Cl Ru C(2) 87.0(3) . . 0_555 yes Cl Ru C(3) 95.5(3) . . 0_555 yes Cl Ru C(4) 128.0(3) . . 0_555 yes Cl Ru C(5) 163.4(3) . . 0_555 yes Cl Ru C(6) 143.4(3) . . 0_555 yes S(1) Ru S(2) 75.6(1) . . 0_555 yes S(1) Ru C(1) 100.7(3) . . 0_555 yes S(1) Ru C(2) 132.5(3) . . 0_555 yes S(1) Ru C(3) 168.0(3) . . 0_555 yes S(1) Ru C(4) 141.6(3) . . 0_555 yes S(1) Ru C(5) 107.2(3) . . 0_555 yes S(1) Ru C(6) 90.1(3) . . 0_555 yes S(2) Ru C(1) 162.5(3) . . 0_555 yes S(2) Ru C(2) 151.6(3) . . 0_555 yes S(2) Ru C(3) 115.4(3) . . 0_555 yes S(2) Ru C(4) 92.7(3) . . 0_555 yes S(2) Ru C(5) 97.1(3) . . 0_555 yes S(2) Ru C(6) 124.9(3) . . 0_555 yes C(1) Ru C(2) 37.1(4) . . 0_555 yes C(1) Ru C(3) 67.3(4) . . 0_555 yes C(1) Ru C(4) 79.5(4) . . 0_555 yes C(1) Ru C(5) 67.4(4) . . 0_555 yes C(1) Ru C(6) 37.6(4) . . 0_555 yes C(2) Ru C(3) 37.1(4) . . 0_555 yes C(2) Ru C(4) 67.5(4) . . 0_555 yes C(2) Ru C(5) 79.5(4) . . 0_555 yes C(2) Ru C(6) 67.2(4) . . 0_555 yes C(3) Ru C(4) 38.2(4) . . 0_555 yes C(3) Ru C(5) 67.9(4) . . 0_555 yes C(3) Ru C(6) 79.6(4) . . 0_555 yes C(4) Ru C(5) 37.0(4) . . 0_555 yes C(4) Ru C(6) 66.5(4) . . 0_555 yes C(5) Ru C(6) 36.8(4) . . 0_555 yes Ru S(1) C(11) 98.6(4) . . 0_555 yes Ru S(1) C(14) 102.1(4) . . 0_555 yes C(11) S(1) C(14) 97.4(6) . . 0_555 yes Ru S(2) C(12) 99.5(4) . . 0_555 yes Ru S(2) C(13) 102.9(4) . . 0_555 yes C(12) S(2) C(13) 96.3(6) . . 0_555 yes F(1) P F(2) 91.6(5) . . 0_555 yes F(1) P F(3) 91.4(7) . . 0_555 yes F(1) P F(4) 178.9(6) . . 0_555 yes F(1) P F(5) 88.0(5) . . 0_555 yes F(1) P F(6) 89.7(8) . . 0_555 yes F(2) P F(3) 91.4(6) . . 0_555 yes F(2) P F(4) 89.4(5) . . 0_555 yes F(2) P F(5) 178.2(6) . . 0_555 yes F(2) P F(6) 88.9(7) . . 0_555 yes F(3) P F(4) 88.2(6) . . 0_555 yes F(3) P F(5) 90.3(7) . . 0_555 yes F(3) P F(6) 178.9(8) . . 0_555 yes F(4) P F(5) 91.0(5) . . 0_555 yes F(4) P F(6) 90.7(7) . . 0_555 yes F(5) P F(6) 89.4(7) . . 0_555 yes Ru C(1) C(2) 70.6(6) . . 0_555 yes Ru C(1) C(6) 69.2(6) . . 0_555 yes Ru C(1) C(7) 129.2(7) . . 0_555 yes C(2) C(1) C(6) 117(1) . . 0_555 yes C(2) C(1) C(7) 124.1(10) . . 0_555 yes C(6) C(1) C(7) 118(1) . . 0_555 yes Ru C(2) C(1) 72.3(6) . . 0_555 yes Ru C(2) C(3) 72.6(6) . . 0_555 yes C(1) C(2) C(3) 122.2(10) . . 0_555 yes Ru C(3) C(2) 70.3(6) . . 0_555 yes Ru C(3) C(4) 71.0(6) . . 0_555 yes C(2) C(3) C(4) 118.1(10) . . 0_555 yes Ru C(4) C(3) 70.9(6) . . 0_555 yes Ru C(4) C(5) 69.7(6) . . 0_555 yes Ru C(4) C(10) 125.9(9) . . 0_555 yes C(3) C(4) C(5) 119(1) . . 0_555 yes C(3) C(4) C(10) 115(1) . . 0_555 yes C(5) C(4) C(10) 125(1) . . 0_555 yes Ru C(5) C(4) 73.3(7) . . 0_555 yes Ru C(5) C(6) 71.0(6) . . 0_555 yes C(4) C(5) C(6) 120(1) . . 0_555 yes Ru C(6) C(1) 73.1(6) . . 0_555 yes Ru C(6) C(5) 72.2(7) . . 0_555 yes C(1) C(6) C(5) 122(1) . . 0_555 yes C(1) C(7) C(8) 110(1) . . 0_555 yes C(1) C(7) C(9) 111(1) . . 0_555 yes C(8) C(7) C(9) 111(1) . . 0_555 yes S(1) C(11) C(12) 111.5(8) . . 0_555 yes S(2) C(12) C(11) 112.7(8) . . 0_555 yes S(2) C(13) C(14) 111.6(8) . . 0_555 yes S(1) C(14) C(13) 115.1(8) . . 0_555 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 Ru S(1) C(11) C(12) 46.8(9) 0_555 15_1 5_555 55_5 yes Ru S(1) C(14) C(13) -37(1) 0_555 15_1 5_555 55_5 yes Ru S(2) C(12) C(11) -38.4(9) 0_555 15_1 5_555 55_5 yes Ru S(2) C(13) C(14) 39.8(10) 0_555 15_1 5_555 55_5 yes Ru C(1) C(2) C(3) 55.2(9) 0_555 15_1 5_555 55_5 yes Ru C(1) C(6) C(5) -55.4(10) 0_555 15_1 5_555 55_5 yes Ru C(1) C(7) C(8) -166.3(10) 0_555 15_1 5_555 55_5 yes Ru C(1) C(7) C(9) 70(1) 0_555 15_1 5_555 55_5 yes Ru C(2) C(1) C(6) -52.4(8) 0_555 15_1 5_555 55_5 yes Ru C(2) C(1) C(7) 124.8(10) 0_555 15_1 5_555 55_5 yes Ru C(2) C(3) C(4) 54.2(9) 0_555 15_1 5_555 55_5 yes Ru C(3) C(2) C(1) -55.1(9) 0_555 15_1 5_555 55_5 yes Ru C(3) C(4) C(5) 52.2(10) 0_555 15_1 5_555 55_5 yes Ru C(3) C(4) C(10) -121(1) 0_555 15_1 5_555 55_5 yes Ru C(4) C(3) C(2) -53.9(9) 0_555 15_1 5_555 55_5 yes Ru C(4) C(5) C(6) 54.9(10) 0_555 15_1 5_555 55_5 yes Ru C(5) C(4) C(3) -52.8(10) 0_555 15_1 5_555 55_5 yes Ru C(5) C(4) C(10) 120(1) 0_555 15_1 5_555 55_5 yes Ru C(5) C(6) C(1) 55.8(9) 0_555 15_1 5_555 55_5 yes Ru C(6) C(1) C(2) 53.1(9) 0_555 15_1 5_555 55_5 yes Ru C(6) C(1) C(7) -124.3(9) 0_555 15_1 5_555 55_5 yes Ru C(6) C(5) C(4) -55(1) 0_555 15_1 5_555 55_5 yes Cl Ru S(1) C(11) -144.2(4) 0_555 15_1 5_555 55_5 yes Cl Ru S(1) C(14) -44.7(5) 0_555 15_1 5_555 55_5 yes Cl Ru S(2) C(12) 140.3(4) 0_555 15_1 5_555 55_5 yes Cl Ru S(2) C(13) 41.5(4) 0_555 15_1 5_555 55_5 yes Cl Ru C(1) C(2) 60.4(6) 0_555 15_1 5_555 55_5 yes Cl Ru C(1) C(6) -168.3(6) 0_555 15_1 5_555 55_5 yes Cl Ru C(1) C(7) -58(1) 0_555 15_1 5_555 55_5 yes Cl Ru C(2) C(1) -123.6(6) 0_555 15_1 5_555 55_5 yes Cl Ru C(2) C(3) 103.1(6) 0_555 15_1 5_555 55_5 yes Cl Ru C(3) C(2) -77.7(6) 0_555 15_1 5_555 55_5 yes Cl Ru C(3) C(4) 151.5(7) 0_555 15_1 5_555 55_5 yes Cl Ru C(4) C(3) -37.0(8) 0_555 15_1 5_555 55_5 yes Cl Ru C(4) C(5) -169.5(5) 0_555 15_1 5_555 55_5 yes Cl Ru C(4) C(10) 71(1) 0_555 15_1 5_555 55_5 yes Cl Ru C(5) C(4) 29(1) 0_555 15_1 5_555 55_5 yes Cl Ru C(5) C(6) -102(1) 0_555 15_1 5_555 55_5 yes Cl Ru C(6) C(1) 19.1(9) 0_555 15_1 5_555 55_5 yes Cl Ru C(6) C(5) 152.0(6) 0_555 15_1 5_555 55_5 yes S(1) Ru S(2) C(12) 51.3(4) 0_555 15_1 5_555 55_5 yes S(1) Ru S(2) C(13) -47.5(4) 0_555 15_1 5_555 55_5 yes S(1) Ru C(1) C(2) 152.8(6) 0_555 15_1 5_555 55_5 yes S(1) Ru C(1) C(6) -75.9(6) 0_555 15_1 5_555 55_5 yes S(1) Ru C(1) C(7) 34(1) 0_555 15_1 5_555 55_5 yes S(1) Ru C(2) C(1) -37.6(7) 0_555 15_1 5_555 55_5 yes S(1) Ru C(2) C(3) -170.8(5) 0_555 15_1 5_555 55_5 yes S(1) Ru C(3) C(2) 34(1) 0_555 15_1 5_555 55_5 yes S(1) Ru C(3) C(4) -96(1) 0_555 15_1 5_555 55_5 yes S(1) Ru C(4) C(3) 160.5(5) 0_555 15_1 5_555 55_5 yes S(1) Ru C(4) C(5) 28.0(9) 0_555 15_1 5_555 55_5 yes S(1) Ru C(4) C(10) -91(1) 0_555 15_1 5_555 55_5 yes S(1) Ru C(5) C(4) -162.2(6) 0_555 15_1 5_555 55_5 yes S(1) Ru C(5) C(6) 65.7(7) 0_555 15_1 5_555 55_5 yes S(1) Ru C(6) C(1) 107.7(6) 0_555 15_1 5_555 55_5 yes S(1) Ru C(6) C(5) -119.4(7) 0_555 15_1 5_555 55_5 yes S(1) C(11) C(12) S(2) -5(1) 0_555 15_1 5_555 55_5 yes S(1) C(14) C(13) S(2) -1(1) 0_555 15_1 5_555 55_5 yes S(2) Ru S(1) C(11) -53.8(4) 0_555 15_1 5_555 55_5 yes S(2) Ru S(1) C(14) 45.8(4) 0_555 15_1 5_555 55_5 yes S(2) Ru C(1) C(2) -131.2(9) 0_555 15_1 5_555 55_5 yes S(2) Ru C(1) C(6) 0(1) 0_555 15_1 5_555 55_5 yes S(2) Ru C(1) C(7) 110(1) 0_555 15_1 5_555 55_5 yes S(2) Ru C(2) C(1) 151.6(5) 0_555 15_1 5_555 55_5 yes S(2) Ru C(2) C(3) 18.3(10) 0_555 15_1 5_555 55_5 yes S(2) Ru C(3) C(2) -170.5(5) 0_555 15_1 5_555 55_5 yes S(2) Ru C(3) C(4) 58.7(7) 0_555 15_1 5_555 55_5 yes S(2) Ru C(4) C(3) -129.4(7) 0_555 15_1 5_555 55_5 yes S(2) Ru C(4) C(5) 98.1(6) 0_555 15_1 5_555 55_5 yes S(2) Ru C(4) C(10) -21(1) 0_555 15_1 5_555 55_5 yes S(2) Ru C(5) C(4) -85.2(7) 0_555 15_1 5_555 55_5 yes S(2) Ru C(5) C(6) 142.8(6) 0_555 15_1 5_555 55_5 yes S(2) Ru C(6) C(1) -179.9(5) 0_555 15_1 5_555 55_5 yes S(2) Ru C(6) C(5) -47.0(8) 0_555 15_1 5_555 55_5 yes C(1) Ru S(1) C(11) 108.7(5) 0_555 15_1 5_555 55_5 yes C(1) Ru S(1) C(14) -151.8(5) 0_555 15_1 5_555 55_5 yes C(1) Ru S(2) C(12) -28(1) 0_555 15_1 5_555 55_5 yes C(1) Ru S(2) C(13) -127(1) 0_555 15_1 5_555 55_5 yes C(1) Ru C(2) C(3) -133.3(9) 0_555 15_1 5_555 55_5 yes C(1) Ru C(3) C(2) 28.4(6) 0_555 15_1 5_555 55_5 yes C(1) Ru C(3) C(4) -102.3(8) 0_555 15_1 5_555 55_5 yes C(1) Ru C(4) C(3) 66.4(7) 0_555 15_1 5_555 55_5 yes C(1) Ru C(4) C(5) -66.1(7) 0_555 15_1 5_555 55_5 yes C(1) Ru C(4) C(10) 174(1) 0_555 15_1 5_555 55_5 yes C(1) Ru C(5) C(4) 103.0(7) 0_555 15_1 5_555 55_5 yes C(1) Ru C(5) C(6) -29.0(7) 0_555 15_1 5_555 55_5 yes C(1) Ru C(6) C(5) 132(1) 0_555 15_1 5_555 55_5 yes C(1) C(2) Ru C(3) 133.3(9) 0_555 15_1 5_555 55_5 yes C(1) C(2) Ru C(4) 102.8(7) 0_555 15_1 5_555 55_5 yes C(1) C(2) Ru C(5) 66.2(7) 0_555 15_1 5_555 55_5 yes C(1) C(2) Ru C(6) 29.8(6) 0_555 15_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 0(1) 0_555 15_1 5_555 55_5 yes C(1) C(6) Ru C(2) -29.4(6) 0_555 15_1 5_555 55_5 yes C(1) C(6) Ru C(3) -66.1(7) 0_555 15_1 5_555 55_5 yes C(1) C(6) Ru C(4) -103.8(7) 0_555 15_1 5_555 55_5 yes C(1) C(6) Ru C(5) -132(1) 0_555 15_1 5_555 55_5 yes C(1) C(6) C(5) C(4) 0(1) 0_555 15_1 5_555 55_5 yes C(2) Ru S(1) C(11) 130.7(6) 0_555 15_1 5_555 55_5 yes C(2) Ru S(1) C(14) -129.8(6) 0_555 15_1 5_555 55_5 yes C(2) Ru S(2) C(12) -135.6(7) 0_555 15_1 5_555 55_5 yes C(2) Ru S(2) C(13) 125.5(7) 0_555 15_1 5_555 55_5 yes C(2) Ru C(1) C(6) 131.3(10) 0_555 15_1 5_555 55_5 yes C(2) Ru C(1) C(7) -118(1) 0_555 15_1 5_555 55_5 yes C(2) Ru C(3) C(4) -130(1) 0_555 15_1 5_555 55_5 yes C(2) Ru C(4) C(3) 29.7(7) 0_555 15_1 5_555 55_5 yes C(2) Ru C(4) C(5) -102.9(7) 0_555 15_1 5_555 55_5 yes C(2) Ru C(4) C(10) 137(1) 0_555 15_1 5_555 55_5 yes C(2) Ru C(5) C(4) 66.3(7) 0_555 15_1 5_555 55_5 yes C(2) Ru C(5) C(6) -65.7(7) 0_555 15_1 5_555 55_5 yes C(2) Ru C(6) C(5) 103.5(7) 0_555 15_1 5_555 55_5 yes C(2) C(1) Ru C(3) -28.5(6) 0_555 15_1 5_555 55_5 yes C(2) C(1) Ru C(4) -66.3(6) 0_555 15_1 5_555 55_5 yes C(2) C(1) Ru C(5) -103.0(7) 0_555 15_1 5_555 55_5 yes C(2) C(1) Ru C(6) -131.3(10) 0_555 15_1 5_555 55_5 yes C(2) C(1) C(6) C(5) -2(1) 0_555 15_1 5_555 55_5 yes C(2) C(1) C(7) C(8) 101(1) 0_555 15_1 5_555 55_5 yes C(2) C(1) C(7) C(9) -21(1) 0_555 15_1 5_555 55_5 yes C(2) C(3) Ru C(4) 130(1) 0_555 15_1 5_555 55_5 yes C(2) C(3) Ru C(5) 102.2(7) 0_555 15_1 5_555 55_5 yes C(2) C(3) Ru C(6) 65.7(7) 0_555 15_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -1(1) 0_555 15_1 5_555 55_5 yes C(2) C(3) C(4) C(10) -175(1) 0_555 15_1 5_555 55_5 yes C(3) Ru S(1) C(11) 103(1) 0_555 15_1 5_555 55_5 yes C(3) Ru S(1) C(14) -157(1) 0_555 15_1 5_555 55_5 yes C(3) Ru S(2) C(12) -123.5(5) 0_555 15_1 5_555 55_5 yes C(3) Ru S(2) C(13) 137.7(5) 0_555 15_1 5_555 55_5 yes C(3) Ru C(1) C(6) 102.9(7) 0_555 15_1 5_555 55_5 yes C(3) Ru C(1) C(7) -147(1) 0_555 15_1 5_555 55_5 yes C(3) Ru C(4) C(5) -132(1) 0_555 15_1 5_555 55_5 yes C(3) Ru C(4) C(10) 108(1) 0_555 15_1 5_555 55_5 yes C(3) Ru C(5) C(4) 29.4(7) 0_555 15_1 5_555 55_5 yes C(3) Ru C(5) C(6) -102.6(8) 0_555 15_1 5_555 55_5 yes C(3) Ru C(6) C(5) 66.8(7) 0_555 15_1 5_555 55_5 yes C(3) C(2) Ru C(4) -30.4(7) 0_555 15_1 5_555 55_5 yes C(3) C(2) Ru C(5) -67.1(7) 0_555 15_1 5_555 55_5 yes C(3) C(2) Ru C(6) -103.4(7) 0_555 15_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 2(1) 0_555 15_1 5_555 55_5 yes C(3) C(2) C(1) C(7) 179.9(10) 0_555 15_1 5_555 55_5 yes C(3) C(4) Ru C(5) 132(1) 0_555 15_1 5_555 55_5 yes C(3) C(4) Ru C(6) 103.5(8) 0_555 15_1 5_555 55_5 yes C(3) C(4) C(5) C(6) 2(1) 0_555 15_1 5_555 55_5 yes C(4) Ru S(1) C(11) 22.0(7) 0_555 15_1 5_555 55_5 yes C(4) Ru S(1) C(14) 121.6(7) 0_555 15_1 5_555 55_5 yes C(4) Ru S(2) C(12) -91.6(5) 0_555 15_1 5_555 55_5 yes C(4) Ru S(2) C(13) 169.6(5) 0_555 15_1 5_555 55_5 yes C(4) Ru C(1) C(6) 65.0(7) 0_555 15_1 5_555 55_5 yes C(4) Ru C(1) C(7) 174(1) 0_555 15_1 5_555 55_5 yes C(4) Ru C(5) C(6) -132(1) 0_555 15_1 5_555 55_5 yes C(4) Ru C(6) C(5) 29.2(7) 0_555 15_1 5_555 55_5 yes C(4) C(3) Ru C(5) -28.6(7) 0_555 15_1 5_555 55_5 yes C(4) C(3) Ru C(6) -65.1(7) 0_555 15_1 5_555 55_5 yes C(4) C(5) Ru C(6) 132(1) 0_555 15_1 5_555 55_5 yes C(5) Ru S(1) C(11) 39.2(6) 0_555 15_1 5_555 55_5 yes C(5) Ru S(1) C(14) 138.8(6) 0_555 15_1 5_555 55_5 yes C(5) Ru S(2) C(12) -54.7(6) 0_555 15_1 5_555 55_5 yes C(5) Ru S(2) C(13) -153.5(5) 0_555 15_1 5_555 55_5 yes C(5) Ru C(1) C(6) 28.4(7) 0_555 15_1 5_555 55_5 yes C(5) Ru C(1) C(7) 138(1) 0_555 15_1 5_555 55_5 yes C(5) Ru C(4) C(10) -119(1) 0_555 15_1 5_555 55_5 yes C(5) C(4) Ru C(6) -29.0(7) 0_555 15_1 5_555 55_5 yes C(5) C(6) C(1) C(7) -179(1) 0_555 15_1 5_555 55_5 yes C(6) Ru S(1) C(11) 72.3(5) 0_555 15_1 5_555 55_5 yes C(6) Ru S(1) C(14) 171.9(5) 0_555 15_1 5_555 55_5 yes C(6) Ru S(2) C(12) -28.5(6) 0_555 15_1 5_555 55_5 yes C(6) Ru S(2) C(13) -127.3(5) 0_555 15_1 5_555 55_5 yes C(6) Ru C(1) C(7) 110(1) 0_555 15_1 5_555 55_5 yes C(6) Ru C(4) C(10) -148(1) 0_555 15_1 5_555 55_5 yes C(6) C(1) C(7) C(8) -81(1) 0_555 15_1 5_555 55_5 yes C(6) C(1) C(7) C(9) 155(1) 0_555 15_1 5_555 55_5 yes C(6) C(5) C(4) C(10) 175(1) 0_555 15_1 5_555 55_5 yes C(11) S(1) C(14) C(13) 62(1) 0_555 15_1 5_555 55_5 yes C(11) C(12) S(2) C(13) 65.9(10) 0_555 15_1 5_555 55_5 yes C(12) S(2) C(13) C(14) -61(1) 0_555 15_1 5_555 55_5 yes C(12) C(11) S(1) C(14) -56.7(10) 0_555 15_1 5_555 55_5 yes C(12) C(11) S(1) C(14) -56.7(10) 0_555 15_1 5_555 55_5 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 F(1) C(12) 3.21(2) . 4_554 ? F(1) C(11) 3.29(1) . 4_554 ? F(1) C(2) 3.49(2) . 1_655 ? F(2) C(12) 3.59(2) . 4_554 ? F(3) C(11) 3.21(2) . 2_655 ? F(3) C(10) 3.35(2) . 2_555 ? F(3) C(14) 3.44(2) . 2_655 ? F(4) C(8) 3.24(2) . 3_666 ? F(4) C(13) 3.39(1) . 4_555 ? F(4) C(9) 3.48(2) . . ? F(5) C(13) 3.20(2) . 4_555 ? F(5) C(2) 3.31(2) . 1_655 ? F(5) C(14) 3.47(2) . 4_555 ? F(6) C(2) 3.23(2) . 1_655 ? F(6) C(3) 3.23(2) . 1_655 ? F(6) C(5) 3.43(2) . 4_554 ?