Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Nishioka, Takanori' 'Breedlove, Brian' 'Isobe, Kiyoshi' _publ_contact_author_name 'Dr Takanori Nishioka ' _publ_contact_author_address ; Material Science Osaka City University 3-3-138 Sugimoto Sumiyoshi-ku Osaka 558-8585 JAPAN ; _publ_contact_author_email ' nishioka@sci.osaka-cu.ac.jp ' _publ_requested_journal ' Chemical Communications' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Structure and reactivity of a novel side-on thiosulfonato rhodium dinuclear complex ; _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. ; #------------------------------------------------------------------------------ data_Rh2S2O2 _database_code_CSD 186588 _audit_creation_date 'Sat Apr 6 13:07:24 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C22 H34 O2 S2 Rh2 ' _chemical_formula_moiety 'C22 H34 O2 S2 Rh2 ' _chemical_formula_weight 600.44 _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 8.517(6) _cell_length_b 14.367(6) _cell_length_c 19.674(5) _cell_angle_alpha 90 _cell_angle_beta 96.30(1) _cell_angle_gamma 90 _cell_volume 2392(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.5 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'darkred' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.667 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.565 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa_analytical _exptl_absorpt_correction_T_min 0.630 _exptl_absorpt_correction_T_max 0.811 #------------------------------------------------------------------------------ # 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 7679 _diffrn_reflns_av_R_equivalents 0.075 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 30.00 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 0 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.00 #------------------------------------------------------------------------------ # 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^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6974 _reflns_number_gt 3205 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0757 _refine_ls_wR_factor_ref 0.1572 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3205 _refine_ls_number_parameters 253 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max -0.0020 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_diff_density_max 1.21 _refine_diff_density_min -1.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; '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) ; 'O' 'O' 0.011 0.006 ;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) ; #------------------------------------------------------------------------------ # 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 0.41203(7) 0.64590(5) 0.70565(3) 0.0355(2) Uani 1.00 d . . . Rh(2) Rh 0.33021(7) 0.74427(5) 0.59570(3) 0.0343(2) Uani 1.00 d . . . S(1) S 0.6180(3) 0.7513(2) 0.7195(2) 0.0647(7) Uani 1.00 d . . . S(2) S 0.5553(3) 0.8328(2) 0.6320(2) 0.0724(9) Uani 1.00 d . . . O(1) O 0.7711(9) 0.7120(6) 0.7126(5) 0.120(4) Uani 1.00 d . . . O(2) O 0.619(1) 0.8085(7) 0.7805(5) 0.123(4) Uani 1.00 d . . . C(1) C 0.275(2) 0.5150(8) 0.7210(6) 0.076(4) Uani 1.00 d . . . C(2) C 0.438(2) 0.4934(8) 0.7303(7) 0.086(4) Uani 1.00 d . . . C(3) C 0.507(1) 0.5456(9) 0.7826(6) 0.067(3) Uani 1.00 d . . . C(4) C 0.391(1) 0.5975(7) 0.8098(5) 0.057(3) Uani 1.00 d . . . C(5) C 0.249(1) 0.5785(7) 0.7740(5) 0.056(3) Uani 1.00 d . . . C(6) C 0.146(3) 0.471(1) 0.6719(8) 0.21(1) Uani 1.00 d . . . C(7) C 0.510(3) 0.420(1) 0.687(1) 0.25(1) Uani 1.00 d . . . C(8) C 0.679(1) 0.543(1) 0.8112(10) 0.19(1) Uani 1.00 d . . . C(9) C 0.422(2) 0.658(1) 0.8720(6) 0.152(8) Uani 1.00 d . . . C(10) C 0.089(2) 0.612(1) 0.7895(9) 0.171(9) Uani 1.00 d . . . C(11) C 0.092(1) 0.7184(7) 0.5346(5) 0.053(3) Uani 1.00 d . . . C(12) C 0.104(1) 0.8153(7) 0.5517(5) 0.053(2) Uani 1.00 d . . . C(13) C 0.236(1) 0.8496(6) 0.5207(5) 0.052(2) Uani 1.00 d . . . C(14) C 0.301(1) 0.7721(7) 0.4855(4) 0.052(2) Uani 1.00 d . . . C(15) C 0.210(1) 0.6946(8) 0.4932(5) 0.057(3) Uani 1.00 d . . . C(16) C -0.042(1) 0.6583(8) 0.5538(6) 0.086(4) Uani 1.00 d . . . C(17) C -0.002(1) 0.8701(8) 0.5910(6) 0.082(4) Uani 1.00 d . . . C(18) C 0.289(2) 0.9483(8) 0.5215(7) 0.095(4) Uani 1.00 d . . . C(19) C 0.437(1) 0.779(1) 0.4428(6) 0.105(5) Uani 1.00 d . . . C(20) C 0.225(2) 0.6027(10) 0.4619(7) 0.110(5) Uani 1.00 d . . . C(21) C 0.274(1) 0.7600(6) 0.6922(5) 0.049(2) Uani 1.00 d . . . C(22) C 0.477(1) 0.6337(6) 0.6098(4) 0.049(2) Uani 1.00 d . . . H(1) H 0.0507 0.4996 0.6744 0.2207 Uiso 1.00 calc . . . H(2) H 0.1742 0.4808 0.6237 0.2207 Uiso 1.00 calc . . . H(3) H 0.1431 0.4063 0.6777 0.2207 Uiso 1.00 calc . . . H(4) H 0.4631 0.3599 0.6917 0.2306 Uiso 1.00 calc . . . H(5) H 0.4945 0.4354 0.6384 0.2306 Uiso 1.00 calc . . . H(6) H 0.6197 0.4160 0.7002 0.2306 Uiso 1.00 calc . . . H(7) H 0.6869 0.5111 0.8584 0.2104 Uiso 1.00 calc . . . H(8) H 0.7375 0.4938 0.7861 0.2104 Uiso 1.00 calc . . . H(9) H 0.7302 0.5945 0.8140 0.2104 Uiso 1.00 calc . . . H(10) H 0.5293 0.6606 0.8885 0.1507 Uiso 1.00 calc . . . H(11) H 0.3784 0.7177 0.8650 0.1507 Uiso 1.00 calc . . . H(12) H 0.3671 0.6292 0.9094 0.1507 Uiso 1.00 calc . . . H(13) H 0.0936 0.6796 0.7919 0.2017 Uiso 1.00 calc . . . H(14) H 0.0074 0.5908 0.7626 0.2017 Uiso 1.00 calc . . . H(15) H 0.0792 0.5937 0.8386 0.2017 Uiso 1.00 calc . . . H(16) H -0.1434 0.6774 0.5350 0.0966 Uiso 1.00 calc . . . H(17) H -0.0317 0.5919 0.5377 0.0966 Uiso 1.00 calc . . . H(18) H -0.0418 0.6517 0.6027 0.0966 Uiso 1.00 calc . . . H(19) H 0.0507 0.9024 0.6316 0.0908 Uiso 1.00 calc . . . H(20) H -0.0575 0.9218 0.5644 0.0908 Uiso 1.00 calc . . . H(21) H -0.0876 0.8353 0.6084 0.0908 Uiso 1.00 calc . . . H(22) H 0.3158 0.9732 0.5674 0.1026 Uiso 1.00 calc . . . H(23) H 0.3802 0.9589 0.4974 0.1026 Uiso 1.00 calc . . . H(24) H 0.2068 0.9904 0.5002 0.1026 Uiso 1.00 calc . . . H(25) H 0.5154 0.7336 0.4519 0.1324 Uiso 1.00 calc . . . H(26) H 0.3943 0.7683 0.3926 0.1324 Uiso 1.00 calc . . . H(27) H 0.4808 0.8392 0.4431 0.1324 Uiso 1.00 calc . . . H(28) H 0.1311 0.5838 0.4304 0.1314 Uiso 1.00 calc . . . H(29) H 0.3130 0.5951 0.4340 0.1314 Uiso 1.00 calc . . . H(30) H 0.2381 0.5505 0.4947 0.1314 Uiso 1.00 calc . . . H(31) H 0.1629 0.7532 0.6979 0.0582 Uiso 1.00 calc . . . H(32) H 0.3097 0.8163 0.7152 0.0582 Uiso 1.00 calc . . . H(33) H 0.5817 0.6403 0.6037 0.0563 Uiso 1.00 calc . . . H(34) H 0.4372 0.5758 0.5854 0.0563 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) 0.0266(3) 0.0384(4) 0.0421(4) 0.0019(3) 0.0060(3) 0.0026(3) Rh(2) 0.0285(3) 0.0350(4) 0.0398(3) -0.0016(3) 0.0059(3) 0.0016(3) S(1) 0.038(1) 0.067(2) 0.084(2) -0.017(1) -0.017(1) 0.015(2) S(2) 0.048(1) 0.066(2) 0.097(2) -0.021(1) -0.018(1) 0.027(2) O(1) 0.062(5) 0.110(7) 0.187(10) 0.002(5) 0.004(6) 0.059(7) O(2) 0.119(8) 0.144(8) 0.097(7) -0.043(7) -0.037(6) -0.008(6) C(1) 0.108(10) 0.051(7) 0.062(7) -0.051(7) -0.019(7) 0.029(6) C(2) 0.13(1) 0.048(7) 0.090(10) 0.038(8) 0.075(9) 0.030(6) C(3) 0.033(5) 0.085(8) 0.081(8) 0.005(6) 0.001(5) 0.053(7) C(4) 0.075(7) 0.054(6) 0.043(6) -0.007(6) 0.006(5) 0.008(5) C(5) 0.031(5) 0.067(7) 0.073(7) 0.005(5) 0.022(5) 0.023(6) C(6) 0.33(3) 0.16(2) 0.11(1) -0.18(2) -0.10(1) 0.07(1) C(7) 0.51(4) 0.07(1) 0.21(2) 0.11(2) 0.25(2) 0.05(1) C(8) 0.034(7) 0.24(2) 0.29(2) -0.004(10) -0.022(10) 0.21(2) C(9) 0.28(2) 0.13(1) 0.043(7) -0.07(1) 0.01(1) -0.002(8) C(10) 0.09(1) 0.24(2) 0.20(2) 0.08(1) 0.10(1) 0.16(2) C(11) 0.041(5) 0.073(7) 0.043(5) -0.013(5) -0.008(4) 0.004(5) C(12) 0.036(5) 0.071(7) 0.048(6) 0.011(5) -0.014(4) -0.002(5) C(13) 0.057(6) 0.041(5) 0.054(6) 0.000(5) -0.009(5) 0.012(5) C(14) 0.053(6) 0.063(7) 0.039(5) -0.007(5) 0.007(4) 0.000(5) C(15) 0.047(6) 0.075(7) 0.049(6) 0.008(5) 0.001(5) -0.017(5) C(16) 0.051(6) 0.089(9) 0.112(10) -0.027(6) -0.011(6) 0.027(8) C(17) 0.068(7) 0.093(9) 0.082(8) 0.041(7) 0.001(6) -0.014(7) C(18) 0.106(10) 0.054(7) 0.12(1) -0.015(7) -0.030(8) 0.033(7) C(19) 0.089(9) 0.16(1) 0.073(8) -0.011(9) 0.044(7) 0.018(9) C(20) 0.13(1) 0.10(1) 0.095(10) 0.010(10) 0.001(9) -0.044(8) C(21) 0.052(5) 0.043(5) 0.052(5) 0.008(5) 0.006(4) 0.006(4) C(22) 0.056(6) 0.041(5) 0.054(5) 0.010(4) 0.023(5) 0.010(4) #------------------------------------------------------------------------------ _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 'SHELXL97' _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) Rh(2) 2.6137(9) . . yes Rh(1) S(1) 2.311(3) . . yes Rh(1) C(1) 2.25(1) . . yes Rh(1) C(2) 2.25(1) . . yes Rh(1) C(3) 2.18(1) . . yes Rh(1) C(4) 2.190(9) . . yes Rh(1) C(5) 2.26(1) . . yes Rh(1) C(21) 2.020(9) . . yes Rh(1) C(22) 2.031(9) . . yes Rh(2) S(2) 2.346(3) . . yes Rh(2) C(11) 2.274(9) . . yes Rh(2) C(12) 2.269(9) . . yes Rh(2) C(13) 2.203(9) . . yes Rh(2) C(14) 2.192(9) . . yes Rh(2) C(15) 2.276(9) . . yes Rh(2) C(21) 2.022(9) . . yes Rh(2) C(22) 2.021(9) . . yes S(1) S(2) 2.102(4) . . yes S(1) O(1) 1.441(9) . . yes S(1) O(2) 1.455(10) . . yes C(1) C(2) 1.42(2) . . yes C(1) C(5) 1.42(2) . . yes C(1) C(6) 1.51(2) . . yes C(2) C(3) 1.35(2) . . yes C(2) C(7) 1.52(2) . . yes C(3) C(4) 1.39(2) . . yes C(3) C(8) 1.51(2) . . yes C(4) C(5) 1.36(1) . . yes C(4) C(9) 1.50(2) . . yes C(5) C(10) 1.51(2) . . yes C(11) C(12) 1.43(1) . . yes C(11) C(15) 1.40(1) . . yes C(11) C(16) 1.51(1) . . yes C(12) C(13) 1.43(1) . . yes C(12) C(17) 1.47(2) . . yes C(13) C(14) 1.45(1) . . yes C(13) C(18) 1.49(1) . . yes C(14) C(15) 1.38(1) . . yes C(14) C(19) 1.50(2) . . yes C(15) C(20) 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 Rh(2) Rh(1) S(1) 82.73(8) . . . yes Rh(2) Rh(1) C(1) 117.9(3) . . . yes Rh(2) Rh(1) C(2) 135.7(3) . . . yes Rh(2) Rh(1) C(3) 167.6(3) . . . yes Rh(2) Rh(1) C(4) 154.8(3) . . . yes Rh(2) Rh(1) C(5) 126.8(2) . . . yes Rh(2) Rh(1) C(21) 49.7(3) . . . yes Rh(2) Rh(1) C(22) 49.7(2) . . . yes S(1) Rh(1) C(1) 158.4(3) . . . yes S(1) Rh(1) C(2) 123.8(4) . . . yes S(1) Rh(1) C(3) 97.5(3) . . . yes S(1) Rh(1) C(4) 103.7(3) . . . yes S(1) Rh(1) C(5) 136.1(3) . . . yes S(1) Rh(1) C(21) 84.7(3) . . . yes S(1) Rh(1) C(22) 83.4(3) . . . yes C(1) Rh(1) C(2) 36.8(5) . . . yes C(1) Rh(1) C(3) 60.9(4) . . . yes C(1) Rh(1) C(4) 60.8(4) . . . yes C(1) Rh(1) C(5) 36.7(4) . . . yes C(1) Rh(1) C(21) 113.0(4) . . . yes C(1) Rh(1) C(22) 104.6(4) . . . yes C(2) Rh(1) C(3) 35.5(5) . . . yes C(2) Rh(1) C(4) 60.4(4) . . . yes C(2) Rh(1) C(5) 60.5(5) . . . yes C(2) Rh(1) C(21) 149.5(5) . . . yes C(2) Rh(1) C(22) 94.9(4) . . . yes C(3) Rh(1) C(4) 37.1(4) . . . yes C(3) Rh(1) C(5) 60.6(4) . . . yes C(3) Rh(1) C(21) 142.6(4) . . . yes C(3) Rh(1) C(22) 118.0(4) . . . yes C(4) Rh(1) C(5) 35.7(4) . . . yes C(4) Rh(1) C(21) 105.9(4) . . . yes C(4) Rh(1) C(22) 154.2(4) . . . yes C(5) Rh(1) C(21) 92.1(4) . . . yes C(5) Rh(1) C(22) 139.9(4) . . . yes C(21) Rh(1) C(22) 99.3(4) . . . yes Rh(1) Rh(2) S(2) 84.63(8) . . . yes Rh(1) Rh(2) C(11) 119.4(2) . . . yes Rh(1) Rh(2) C(12) 134.2(2) . . . yes Rh(1) Rh(2) C(13) 166.0(2) . . . yes Rh(1) Rh(2) C(14) 155.3(3) . . . yes Rh(1) Rh(2) C(15) 128.1(3) . . . yes Rh(1) Rh(2) C(21) 49.7(2) . . . yes Rh(1) Rh(2) C(22) 50.0(3) . . . yes S(2) Rh(2) C(11) 154.4(3) . . . yes S(2) Rh(2) C(12) 120.3(3) . . . yes S(2) Rh(2) C(13) 93.3(2) . . . yes S(2) Rh(2) C(14) 101.7(3) . . . yes S(2) Rh(2) C(15) 135.6(3) . . . yes S(2) Rh(2) C(21) 85.6(3) . . . yes S(2) Rh(2) C(22) 85.0(3) . . . yes C(11) Rh(2) C(12) 36.8(4) . . . yes C(11) Rh(2) C(13) 61.3(3) . . . yes C(11) Rh(2) C(14) 60.6(3) . . . yes C(11) Rh(2) C(15) 35.9(3) . . . yes C(11) Rh(2) C(21) 103.0(3) . . . yes C(11) Rh(2) C(22) 116.5(3) . . . yes C(12) Rh(2) C(13) 37.2(3) . . . yes C(12) Rh(2) C(14) 62.7(3) . . . yes C(12) Rh(2) C(15) 61.4(3) . . . yes C(12) Rh(2) C(21) 91.6(3) . . . yes C(12) Rh(2) C(22) 153.2(3) . . . yes C(13) Rh(2) C(14) 38.6(4) . . . yes C(13) Rh(2) C(15) 61.7(4) . . . yes C(13) Rh(2) C(21) 116.4(3) . . . yes C(13) Rh(2) C(22) 143.7(4) . . . yes C(14) Rh(2) C(15) 35.8(4) . . . yes C(14) Rh(2) C(21) 153.6(3) . . . yes C(14) Rh(2) C(22) 106.2(4) . . . yes C(15) Rh(2) C(21) 137.4(3) . . . yes C(15) Rh(2) C(22) 95.0(4) . . . yes C(21) Rh(2) C(22) 99.6(3) . . . yes Rh(1) S(1) S(2) 98.5(1) . . . yes Rh(1) S(1) O(1) 114.5(4) . . . yes Rh(1) S(1) O(2) 113.8(4) . . . yes S(2) S(1) O(1) 107.0(4) . . . yes S(2) S(1) O(2) 109.8(4) . . . yes O(1) S(1) O(2) 112.0(5) . . . yes Rh(2) S(2) S(1) 94.2(1) . . . yes Rh(1) C(1) C(2) 71.5(7) . . . yes Rh(1) C(1) C(5) 71.8(6) . . . yes Rh(1) C(1) C(6) 127.5(9) . . . yes C(2) C(1) C(5) 106.0(10) . . . yes C(2) C(1) C(6) 128(1) . . . yes C(5) C(1) C(6) 125(1) . . . yes Rh(1) C(2) C(1) 71.8(6) . . . yes Rh(1) C(2) C(3) 69.5(7) . . . yes Rh(1) C(2) C(7) 125(1) . . . yes C(1) C(2) C(3) 108(1) . . . yes C(1) C(2) C(7) 121(1) . . . yes C(3) C(2) C(7) 129(1) . . . yes Rh(1) C(3) C(2) 75.0(7) . . . yes Rh(1) C(3) C(4) 71.8(6) . . . yes Rh(1) C(3) C(8) 123.2(10) . . . yes C(2) C(3) C(4) 108.8(10) . . . yes C(2) C(3) C(8) 126(1) . . . yes C(4) C(3) C(8) 124(1) . . . yes Rh(1) C(4) C(3) 71.1(6) . . . yes Rh(1) C(4) C(5) 74.8(6) . . . yes Rh(1) C(4) C(9) 123.5(8) . . . yes C(3) C(4) C(5) 108.9(9) . . . yes C(3) C(4) C(9) 123(1) . . . yes C(5) C(4) C(9) 127(1) . . . yes Rh(1) C(5) C(1) 71.5(6) . . . yes Rh(1) C(5) C(4) 69.5(6) . . . yes Rh(1) C(5) C(10) 127.8(9) . . . yes C(1) C(5) C(4) 107.8(9) . . . yes C(1) C(5) C(10) 124(1) . . . yes C(4) C(5) C(10) 127(1) . . . yes Rh(2) C(11) C(12) 71.4(5) . . . yes Rh(2) C(11) C(15) 72.1(5) . . . yes Rh(2) C(11) C(16) 128.0(7) . . . yes C(12) C(11) C(15) 109.7(9) . . . yes C(12) C(11) C(16) 122.1(9) . . . yes C(15) C(11) C(16) 127.8(9) . . . yes Rh(2) C(12) C(11) 71.8(5) . . . yes Rh(2) C(12) C(13) 68.9(5) . . . yes Rh(2) C(12) C(17) 125.5(6) . . . yes C(11) C(12) C(13) 105.8(8) . . . yes C(11) C(12) C(17) 127.6(9) . . . yes C(13) C(12) C(17) 126.5(9) . . . yes Rh(2) C(13) C(12) 73.9(5) . . . yes Rh(2) C(13) C(14) 70.3(5) . . . yes Rh(2) C(13) C(18) 124.1(7) . . . yes C(12) C(13) C(14) 107.5(8) . . . yes C(12) C(13) C(18) 125.2(9) . . . yes C(14) C(13) C(18) 127.2(9) . . . yes Rh(2) C(14) C(13) 71.1(5) . . . yes Rh(2) C(14) C(15) 75.4(5) . . . yes Rh(2) C(14) C(19) 123.7(7) . . . yes C(13) C(14) C(15) 108.4(8) . . . yes C(13) C(14) C(19) 124.9(9) . . . yes C(15) C(14) C(19) 126.4(10) . . . yes Rh(2) C(15) C(11) 72.0(5) . . . yes Rh(2) C(15) C(14) 68.7(5) . . . yes Rh(2) C(15) C(20) 127.0(8) . . . yes C(11) C(15) C(14) 108.5(9) . . . yes C(11) C(15) C(20) 124(1) . . . yes C(14) C(15) C(20) 127(1) . . . yes Rh(1) C(21) Rh(2) 80.6(3) . . . yes Rh(1) C(22) Rh(2) 80.3(3) . . . 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) Rh(2) S(2) S(1) 0.4(1) . . . . yes Rh(1) Rh(2) C(11) C(12) 125.6(5) . . . . yes Rh(1) Rh(2) C(11) C(15) -115.5(5) . . . . yes Rh(1) Rh(2) C(11) C(16) 9.0(10) . . . . yes Rh(1) Rh(2) C(12) C(11) -81.0(6) . . . . yes Rh(1) Rh(2) C(12) C(13) 163.3(4) . . . . yes Rh(1) Rh(2) C(12) C(17) 42(1) . . . . yes Rh(1) Rh(2) C(13) C(12) -58(1) . . . . yes Rh(1) Rh(2) C(13) C(14) -174.4(8) . . . . yes Rh(1) Rh(2) C(13) C(18) 63(1) . . . . yes Rh(1) Rh(2) C(14) C(13) 176.8(5) . . . . yes Rh(1) Rh(2) C(14) C(15) 61.1(9) . . . . yes Rh(1) Rh(2) C(14) C(19) -63(1) . . . . yes Rh(1) Rh(2) C(15) C(11) 88.8(6) . . . . yes Rh(1) Rh(2) C(15) C(14) -152.2(5) . . . . yes Rh(1) Rh(2) C(15) C(20) -31(1) . . . . yes Rh(1) S(1) S(2) Rh(2) -0.5(1) . . . . yes Rh(1) C(1) C(2) C(3) 60.1(9) . . . . yes Rh(1) C(1) C(2) C(7) -121(1) . . . . yes Rh(1) C(1) C(5) C(4) -60.3(7) . . . . yes Rh(1) C(1) C(5) C(10) 123(1) . . . . yes Rh(1) C(2) C(1) C(5) -63.9(8) . . . . yes Rh(1) C(2) C(1) C(6) 123(1) . . . . yes Rh(1) C(2) C(3) C(4) 64.3(8) . . . . yes Rh(1) C(2) C(3) C(8) -120(1) . . . . yes Rh(1) C(3) C(2) C(1) -61.6(8) . . . . yes Rh(1) C(3) C(2) C(7) 120(1) . . . . yes Rh(1) C(3) C(4) C(5) 65.8(7) . . . . yes Rh(1) C(3) C(4) C(9) -118(1) . . . . yes Rh(1) C(4) C(3) C(2) -66.4(9) . . . . yes Rh(1) C(4) C(3) C(8) 118(1) . . . . yes Rh(1) C(4) C(5) C(1) 61.6(8) . . . . yes Rh(1) C(4) C(5) C(10) -122(1) . . . . yes Rh(1) C(5) C(1) C(2) 63.7(8) . . . . yes Rh(1) C(5) C(1) C(6) -123(1) . . . . yes Rh(1) C(5) C(4) C(3) -63.4(8) . . . . yes Rh(1) C(5) C(4) C(9) 120(1) . . . . yes Rh(1) C(21) Rh(2) S(2) -86.7(2) . . . . yes Rh(1) C(21) Rh(2) C(11) 117.7(3) . . . . yes Rh(1) C(21) Rh(2) C(12) 153.1(3) . . . . yes Rh(1) C(21) Rh(2) C(13) -178.2(3) . . . . yes Rh(1) C(21) Rh(2) C(14) 165.8(6) . . . . yes Rh(1) C(21) Rh(2) C(15) 105.8(5) . . . . yes Rh(1) C(21) Rh(2) C(22) -2.5(3) . . . . yes Rh(1) C(22) Rh(2) S(2) 87.2(2) . . . . yes Rh(1) C(22) Rh(2) C(11) -107.3(3) . . . . yes Rh(1) C(22) Rh(2) C(12) -110.9(7) . . . . yes Rh(1) C(22) Rh(2) C(13) 175.9(4) . . . . yes Rh(1) C(22) Rh(2) C(14) -172.1(3) . . . . yes Rh(1) C(22) Rh(2) C(15) -137.4(3) . . . . yes Rh(1) C(22) Rh(2) C(21) 2.5(3) . . . . yes Rh(2) Rh(1) S(1) S(2) 0.5(1) . . . . yes Rh(2) Rh(1) S(1) O(1) -112.7(5) . . . . yes Rh(2) Rh(1) S(1) O(2) 116.5(4) . . . . yes Rh(2) Rh(1) C(1) C(2) 130.2(6) . . . . yes Rh(2) Rh(1) C(1) C(5) -115.1(5) . . . . yes Rh(2) Rh(1) C(1) C(6) 5(1) . . . . yes Rh(2) Rh(1) C(2) C(1) -75.2(9) . . . . yes Rh(2) Rh(1) C(2) C(3) 166.2(5) . . . . yes Rh(2) Rh(1) C(2) C(7) 41(1) . . . . yes Rh(2) Rh(1) C(3) C(2) -50(1) . . . . yes Rh(2) Rh(1) C(3) C(4) -166.8(10) . . . . yes Rh(2) Rh(1) C(3) C(8) 72(1) . . . . yes Rh(2) Rh(1) C(4) C(3) 173.4(5) . . . . yes Rh(2) Rh(1) C(4) C(5) 56.8(9) . . . . yes Rh(2) Rh(1) C(4) C(9) -68(1) . . . . yes Rh(2) Rh(1) C(5) C(1) 88.4(6) . . . . yes Rh(2) Rh(1) C(5) C(4) -153.5(5) . . . . yes Rh(2) Rh(1) C(5) C(10) -31(1) . . . . yes Rh(2) S(2) S(1) O(1) 118.5(4) . . . . yes Rh(2) S(2) S(1) O(2) -119.7(4) . . . . yes Rh(2) C(11) C(12) C(13) 60.8(6) . . . . yes Rh(2) C(11) C(12) C(17) -121.3(9) . . . . yes Rh(2) C(11) C(15) C(14) -59.3(6) . . . . yes Rh(2) C(11) C(15) C(20) 122(1) . . . . yes Rh(2) C(12) C(11) C(15) -62.3(6) . . . . yes Rh(2) C(12) C(11) C(16) 123.7(9) . . . . yes Rh(2) C(12) C(13) C(14) 62.7(6) . . . . yes Rh(2) C(12) C(13) C(18) -120.7(10) . . . . yes Rh(2) C(13) C(12) C(11) -62.8(6) . . . . yes Rh(2) C(13) C(12) C(17) 119.3(9) . . . . yes Rh(2) C(13) C(14) C(15) 66.8(6) . . . . yes Rh(2) C(13) C(14) C(19) -118.4(9) . . . . yes Rh(2) C(14) C(13) C(12) -65.1(6) . . . . yes Rh(2) C(14) C(13) C(18) 118.4(10) . . . . yes Rh(2) C(14) C(15) C(11) 61.3(6) . . . . yes Rh(2) C(14) C(15) C(20) -121(1) . . . . yes Rh(2) C(15) C(11) C(12) 61.9(6) . . . . yes Rh(2) C(15) C(11) C(16) -124.6(10) . . . . yes Rh(2) C(15) C(14) C(13) -63.9(6) . . . . yes Rh(2) C(15) C(14) C(19) 121.4(10) . . . . yes Rh(2) C(21) Rh(1) S(1) 84.9(2) . . . . yes Rh(2) C(21) Rh(1) C(1) -107.8(4) . . . . yes Rh(2) C(21) Rh(1) C(2) -114.3(8) . . . . yes Rh(2) C(21) Rh(1) C(3) -179.5(5) . . . . yes Rh(2) C(21) Rh(1) C(4) -172.3(3) . . . . yes Rh(2) C(21) Rh(1) C(5) -138.9(3) . . . . yes Rh(2) C(21) Rh(1) C(22) 2.5(3) . . . . yes Rh(2) C(22) Rh(1) S(1) -86.0(2) . . . . yes Rh(2) C(22) Rh(1) C(1) 114.4(4) . . . . yes Rh(2) C(22) Rh(1) C(2) 150.5(4) . . . . yes Rh(2) C(22) Rh(1) C(3) 178.9(3) . . . . yes Rh(2) C(22) Rh(1) C(4) 166.0(7) . . . . yes Rh(2) C(22) Rh(1) C(5) 102.2(5) . . . . yes Rh(2) C(22) Rh(1) C(21) -2.5(3) . . . . yes S(1) Rh(1) Rh(2) S(2) -0.4(1) . . . . yes S(1) Rh(1) Rh(2) C(11) -171.2(3) . . . . yes S(1) Rh(1) Rh(2) C(12) -128.4(4) . . . . yes S(1) Rh(1) Rh(2) C(13) -82.4(10) . . . . yes S(1) Rh(1) Rh(2) C(14) 105.9(6) . . . . yes S(1) Rh(1) Rh(2) C(15) 146.6(3) . . . . yes S(1) Rh(1) Rh(2) C(21) -89.2(3) . . . . yes S(1) Rh(1) Rh(2) C(22) 87.5(3) . . . . yes S(1) Rh(1) C(1) C(2) -31(1) . . . . yes S(1) Rh(1) C(1) C(5) 83(1) . . . . yes S(1) Rh(1) C(1) C(6) -155(1) . . . . yes S(1) Rh(1) C(2) C(1) 166.8(5) . . . . yes S(1) Rh(1) C(2) C(3) 48.3(9) . . . . yes S(1) Rh(1) C(2) C(7) -76(1) . . . . yes S(1) Rh(1) C(3) C(2) -141.3(8) . . . . yes S(1) Rh(1) C(3) C(4) 102.7(6) . . . . yes S(1) Rh(1) C(3) C(8) -17(1) . . . . yes S(1) Rh(1) C(4) C(3) -84.4(6) . . . . yes S(1) Rh(1) C(4) C(5) 159.0(5) . . . . yes S(1) Rh(1) C(4) C(9) 34(1) . . . . yes S(1) Rh(1) C(5) C(1) -148.2(5) . . . . yes S(1) Rh(1) C(5) C(4) -30.2(7) . . . . yes S(1) Rh(1) C(5) C(10) 91(1) . . . . yes S(1) S(2) Rh(2) C(11) 161.5(6) . . . . yes S(1) S(2) Rh(2) C(12) 139.6(3) . . . . yes S(1) S(2) Rh(2) C(13) 166.6(3) . . . . yes S(1) S(2) Rh(2) C(14) -155.3(3) . . . . yes S(1) S(2) Rh(2) C(15) -141.8(4) . . . . yes S(1) S(2) Rh(2) C(21) 50.3(3) . . . . yes S(1) S(2) Rh(2) C(22) -49.8(3) . . . . yes S(2) Rh(2) Rh(1) C(1) -173.6(4) . . . . yes S(2) Rh(2) Rh(1) C(2) -132.7(6) . . . . yes S(2) Rh(2) Rh(1) C(3) -92(1) . . . . yes S(2) Rh(2) Rh(1) C(4) 106.3(6) . . . . yes S(2) Rh(2) Rh(1) C(5) 143.9(3) . . . . yes S(2) Rh(2) Rh(1) C(21) 88.8(3) . . . . yes S(2) Rh(2) Rh(1) C(22) -87.9(3) . . . . yes S(2) Rh(2) C(11) C(12) -32.6(9) . . . . yes S(2) Rh(2) C(11) C(15) 86.3(8) . . . . yes S(2) Rh(2) C(11) C(16) -149.3(7) . . . . yes S(2) Rh(2) C(12) C(11) 164.4(4) . . . . yes S(2) Rh(2) C(12) C(13) 48.6(6) . . . . yes S(2) Rh(2) C(12) C(17) -71.9(9) . . . . yes S(2) Rh(2) C(13) C(12) -139.5(5) . . . . yes S(2) Rh(2) C(13) C(14) 104.6(5) . . . . yes S(2) Rh(2) C(13) C(18) -17.5(9) . . . . yes S(2) Rh(2) C(14) C(13) -80.5(5) . . . . yes S(2) Rh(2) C(14) C(15) 163.8(5) . . . . yes S(2) Rh(2) C(14) C(19) 39.4(9) . . . . yes S(2) Rh(2) C(15) C(11) -142.0(5) . . . . yes S(2) Rh(2) C(15) C(14) -23.1(7) . . . . yes S(2) Rh(2) C(15) C(20) 98(1) . . . . yes S(2) S(1) Rh(1) C(1) 163.8(8) . . . . yes S(2) S(1) Rh(1) C(2) 142.0(4) . . . . yes S(2) S(1) Rh(1) C(3) 168.0(3) . . . . yes S(2) S(1) Rh(1) C(4) -154.7(3) . . . . yes S(2) S(1) Rh(1) C(5) -137.2(4) . . . . yes S(2) S(1) Rh(1) C(21) -49.6(3) . . . . yes S(2) S(1) Rh(1) C(22) 50.5(3) . . . . yes O(1) S(1) Rh(1) C(1) 50.7(10) . . . . yes O(1) S(1) Rh(1) C(2) 28.9(6) . . . . yes O(1) S(1) Rh(1) C(3) 54.8(6) . . . . yes O(1) S(1) Rh(1) C(4) 92.1(5) . . . . yes O(1) S(1) Rh(1) C(5) 109.7(6) . . . . yes O(1) S(1) Rh(1) C(21) -162.7(5) . . . . yes O(1) S(1) Rh(1) C(22) -62.7(5) . . . . yes O(2) S(1) Rh(1) C(1) -80.1(10) . . . . yes O(2) S(1) Rh(1) C(2) -101.9(6) . . . . yes O(2) S(1) Rh(1) C(3) -75.9(5) . . . . yes O(2) S(1) Rh(1) C(4) -38.6(5) . . . . yes O(2) S(1) Rh(1) C(5) -21.1(6) . . . . yes O(2) S(1) Rh(1) C(21) 66.5(5) . . . . yes O(2) S(1) Rh(1) C(22) 166.6(5) . . . . yes C(1) Rh(1) Rh(2) C(11) 15.7(5) . . . . yes C(1) Rh(1) Rh(2) C(12) 58.5(5) . . . . yes C(1) Rh(1) Rh(2) C(13) 104(1) . . . . yes C(1) Rh(1) Rh(2) C(14) -67.3(7) . . . . yes C(1) Rh(1) Rh(2) C(15) -26.6(5) . . . . yes C(1) Rh(1) Rh(2) C(21) 97.6(5) . . . . yes C(1) Rh(1) Rh(2) C(22) -85.6(5) . . . . yes C(1) Rh(1) C(2) C(3) -118(1) . . . . yes C(1) Rh(1) C(2) C(7) 116(1) . . . . yes C(1) Rh(1) C(3) C(2) 37.0(8) . . . . yes C(1) Rh(1) C(3) C(4) -79.0(7) . . . . yes C(1) Rh(1) C(3) C(8) 160(1) . . . . yes C(1) Rh(1) C(4) C(3) 79.4(7) . . . . yes C(1) Rh(1) C(4) C(5) -37.2(6) . . . . yes C(1) Rh(1) C(4) C(9) -162(1) . . . . yes C(1) Rh(1) C(5) C(4) 118.0(9) . . . . yes C(1) Rh(1) C(5) C(10) -120(1) . . . . yes C(1) C(2) Rh(1) C(3) 118(1) . . . . yes C(1) C(2) Rh(1) C(4) 79.9(8) . . . . yes C(1) C(2) Rh(1) C(5) 38.7(6) . . . . yes C(1) C(2) Rh(1) C(21) 10(1) . . . . yes C(1) C(2) Rh(1) C(22) -107.8(7) . . . . yes C(1) C(2) C(3) C(4) 2(1) . . . . yes C(1) C(2) C(3) C(8) 178(1) . . . . yes C(1) C(5) Rh(1) C(2) -38.7(7) . . . . yes C(1) C(5) Rh(1) C(3) -79.7(7) . . . . yes C(1) C(5) Rh(1) C(4) -118.0(9) . . . . yes C(1) C(5) Rh(1) C(21) 127.2(6) . . . . yes C(1) C(5) Rh(1) C(22) 19.9(9) . . . . yes C(1) C(5) C(4) C(3) -1(1) . . . . yes C(1) C(5) C(4) C(9) -177(1) . . . . yes C(2) Rh(1) Rh(2) C(11) 56.6(7) . . . . yes C(2) Rh(1) Rh(2) C(12) 99.3(7) . . . . yes C(2) Rh(1) Rh(2) C(13) 145(1) . . . . yes C(2) Rh(1) Rh(2) C(14) -26.4(8) . . . . yes C(2) Rh(1) Rh(2) C(15) 14.3(7) . . . . yes C(2) Rh(1) Rh(2) C(21) 138.5(7) . . . . yes C(2) Rh(1) Rh(2) C(22) -44.7(7) . . . . yes C(2) Rh(1) C(1) C(5) 114.6(9) . . . . yes C(2) Rh(1) C(1) C(6) -124(1) . . . . yes C(2) Rh(1) C(3) C(4) -116(1) . . . . yes C(2) Rh(1) C(3) C(8) 123(1) . . . . yes C(2) Rh(1) C(4) C(3) 36.9(7) . . . . yes C(2) Rh(1) C(4) C(5) -79.6(7) . . . . yes C(2) Rh(1) C(4) C(9) 155(1) . . . . yes C(2) Rh(1) C(5) C(4) 79.3(7) . . . . yes C(2) Rh(1) C(5) C(10) -159(1) . . . . yes C(2) C(1) Rh(1) C(3) -35.8(7) . . . . yes C(2) C(1) Rh(1) C(4) -78.5(8) . . . . yes C(2) C(1) Rh(1) C(5) -114.6(9) . . . . yes C(2) C(1) Rh(1) C(21) -174.5(7) . . . . yes C(2) C(1) Rh(1) C(22) 78.5(7) . . . . yes C(2) C(1) C(5) C(4) 3(1) . . . . yes C(2) C(1) C(5) C(10) -172(1) . . . . yes C(2) C(3) Rh(1) C(4) 116(1) . . . . yes C(2) C(3) Rh(1) C(5) 79.3(8) . . . . yes C(2) C(3) Rh(1) C(21) 127.6(9) . . . . yes C(2) C(3) Rh(1) C(22) -54.7(9) . . . . yes C(2) C(3) C(4) C(5) 0(1) . . . . yes C(2) C(3) C(4) C(9) 175(1) . . . . yes C(3) Rh(1) Rh(2) C(11) 96(1) . . . . yes C(3) Rh(1) Rh(2) C(12) 139(1) . . . . yes C(3) Rh(1) Rh(2) C(13) -174(1) . . . . yes C(3) Rh(1) Rh(2) C(14) 13(1) . . . . yes C(3) Rh(1) Rh(2) C(15) 54(1) . . . . yes C(3) Rh(1) Rh(2) C(21) 178(1) . . . . yes C(3) Rh(1) Rh(2) C(22) -4(1) . . . . yes C(3) Rh(1) C(1) C(5) 78.9(6) . . . . yes C(3) Rh(1) C(1) C(6) -160(1) . . . . yes C(3) Rh(1) C(2) C(7) -125(1) . . . . yes C(3) Rh(1) C(4) C(5) -116.6(9) . . . . yes C(3) Rh(1) C(4) C(9) 118(1) . . . . yes C(3) Rh(1) C(5) C(4) 38.3(6) . . . . yes C(3) Rh(1) C(5) C(10) 159(1) . . . . yes C(3) C(2) Rh(1) C(4) -38.6(7) . . . . yes C(3) C(2) Rh(1) C(5) -79.9(8) . . . . yes C(3) C(2) Rh(1) C(21) -108.5(9) . . . . yes C(3) C(2) Rh(1) C(22) 133.7(8) . . . . yes C(3) C(2) C(1) C(5) -3(1) . . . . yes C(3) C(2) C(1) C(6) -176(1) . . . . yes C(3) C(4) Rh(1) C(5) 116.6(9) . . . . yes C(3) C(4) Rh(1) C(21) -172.8(6) . . . . yes C(3) C(4) Rh(1) C(22) 19(1) . . . . yes C(3) C(4) C(5) C(10) 174(1) . . . . yes C(4) Rh(1) Rh(2) C(11) -64.4(7) . . . . yes C(4) Rh(1) Rh(2) C(12) -21.6(7) . . . . yes C(4) Rh(1) Rh(2) C(13) 24(1) . . . . yes C(4) Rh(1) Rh(2) C(14) -147.3(9) . . . . yes C(4) Rh(1) Rh(2) C(15) -106.7(7) . . . . yes C(4) Rh(1) Rh(2) C(21) 17.5(7) . . . . yes C(4) Rh(1) Rh(2) C(22) -165.7(7) . . . . yes C(4) Rh(1) C(1) C(5) 36.1(6) . . . . yes C(4) Rh(1) C(1) C(6) 156(1) . . . . yes C(4) Rh(1) C(2) C(7) -163(1) . . . . yes C(4) Rh(1) C(3) C(8) -120(1) . . . . yes C(4) Rh(1) C(5) C(10) 121(1) . . . . yes C(4) C(3) Rh(1) C(5) -36.7(6) . . . . yes C(4) C(3) Rh(1) C(21) 11.5(9) . . . . yes C(4) C(3) Rh(1) C(22) -170.8(6) . . . . yes C(4) C(3) C(2) C(7) -175(1) . . . . yes C(4) C(5) Rh(1) C(21) -114.8(6) . . . . yes C(4) C(5) Rh(1) C(22) 138.0(6) . . . . yes C(4) C(5) C(1) C(6) 176(1) . . . . yes C(5) Rh(1) Rh(2) C(11) -26.9(4) . . . . yes C(5) Rh(1) Rh(2) C(12) 15.9(5) . . . . yes C(5) Rh(1) Rh(2) C(13) 61(1) . . . . yes C(5) Rh(1) Rh(2) C(14) -109.8(7) . . . . yes C(5) Rh(1) Rh(2) C(15) -69.1(5) . . . . yes C(5) Rh(1) Rh(2) C(21) 55.1(5) . . . . yes C(5) Rh(1) Rh(2) C(22) -128.2(5) . . . . yes C(5) Rh(1) C(1) C(6) 120(1) . . . . yes C(5) Rh(1) C(2) C(7) 155(1) . . . . yes C(5) Rh(1) C(3) C(8) -156(1) . . . . yes C(5) Rh(1) C(4) C(9) -124(1) . . . . yes C(5) C(1) Rh(1) C(21) -59.9(7) . . . . yes C(5) C(1) Rh(1) C(22) -166.9(6) . . . . yes C(5) C(1) C(2) C(7) 174(1) . . . . yes C(5) C(4) Rh(1) C(21) 70.7(6) . . . . yes C(5) C(4) Rh(1) C(22) -97.6(10) . . . . yes C(5) C(4) C(3) C(8) -175(1) . . . . yes C(6) C(1) Rh(1) C(21) 60(1) . . . . yes C(6) C(1) Rh(1) C(22) -46(1) . . . . yes C(6) C(1) C(2) C(7) 2(2) . . . . yes C(6) C(1) C(5) C(10) 0(1) . . . . yes C(7) C(2) Rh(1) C(21) 126(1) . . . . yes C(7) C(2) Rh(1) C(22) 8(1) . . . . yes C(7) C(2) C(3) C(8) 0(2) . . . . yes C(8) C(3) Rh(1) C(21) -108(1) . . . . yes C(8) C(3) Rh(1) C(22) 69(1) . . . . yes C(8) C(3) C(4) C(9) 0(1) . . . . yes C(9) C(4) Rh(1) C(21) -54(1) . . . . yes C(9) C(4) Rh(1) C(22) 137(1) . . . . yes C(9) C(4) C(5) C(10) -1(1) . . . . yes C(10) C(5) Rh(1) C(21) 6(1) . . . . yes C(10) C(5) Rh(1) C(22) -100(1) . . . . yes C(11) Rh(2) Rh(1) C(21) -81.9(4) . . . . yes C(11) Rh(2) Rh(1) C(22) 101.3(4) . . . . yes C(11) Rh(2) C(12) C(13) -115.8(8) . . . . yes C(11) Rh(2) C(12) C(17) 123(1) . . . . yes C(11) Rh(2) C(13) C(12) 38.0(5) . . . . yes C(11) Rh(2) C(13) C(14) -77.9(6) . . . . yes C(11) Rh(2) C(13) C(18) 159(1) . . . . yes C(11) Rh(2) C(14) C(13) 79.7(6) . . . . yes C(11) Rh(2) C(14) C(15) -36.1(6) . . . . yes C(11) Rh(2) C(14) C(19) -160(1) . . . . yes C(11) Rh(2) C(15) C(14) 118.9(9) . . . . yes C(11) Rh(2) C(15) C(20) -119(1) . . . . yes C(11) C(12) Rh(2) C(13) 115.8(8) . . . . yes C(11) C(12) Rh(2) C(14) 76.5(6) . . . . yes C(11) C(12) Rh(2) C(15) 35.8(5) . . . . yes C(11) C(12) Rh(2) C(21) -109.8(6) . . . . yes C(11) C(12) Rh(2) C(22) 5(1) . . . . yes C(11) C(12) C(13) C(14) -0.1(9) . . . . yes C(11) C(12) C(13) C(18) 176.5(9) . . . . yes C(11) C(15) Rh(2) C(12) -36.7(6) . . . . yes C(11) C(15) Rh(2) C(13) -79.2(6) . . . . yes C(11) C(15) Rh(2) C(14) -118.9(9) . . . . yes C(11) C(15) Rh(2) C(21) 20.0(9) . . . . yes C(11) C(15) Rh(2) C(22) 130.1(6) . . . . yes C(11) C(15) C(14) C(13) -2(1) . . . . yes C(11) C(15) C(14) C(19) -177.3(9) . . . . yes C(12) Rh(2) Rh(1) C(21) -39.2(5) . . . . yes C(12) Rh(2) Rh(1) C(22) 144.1(5) . . . . yes C(12) Rh(2) C(11) C(15) 118.9(8) . . . . yes C(12) Rh(2) C(11) C(16) -116(1) . . . . yes C(12) Rh(2) C(13) C(14) -115.8(8) . . . . yes C(12) Rh(2) C(13) C(18) 122(1) . . . . yes C(12) Rh(2) C(14) C(13) 37.7(5) . . . . yes C(12) Rh(2) C(14) C(15) -78.0(6) . . . . yes C(12) Rh(2) C(14) C(19) 157(1) . . . . yes C(12) Rh(2) C(15) C(14) 82.2(6) . . . . yes C(12) Rh(2) C(15) C(20) -156(1) . . . . yes C(12) C(11) Rh(2) C(13) -38.4(5) . . . . yes C(12) C(11) Rh(2) C(14) -82.8(6) . . . . yes C(12) C(11) Rh(2) C(15) -118.9(8) . . . . yes C(12) C(11) Rh(2) C(21) 74.9(6) . . . . yes C(12) C(11) Rh(2) C(22) -177.3(5) . . . . yes C(12) C(11) C(15) C(14) 2(1) . . . . yes C(12) C(11) C(15) C(20) -175.2(9) . . . . yes C(12) C(13) Rh(2) C(14) 115.8(8) . . . . yes C(12) C(13) Rh(2) C(15) 79.0(6) . . . . yes C(12) C(13) Rh(2) C(21) -52.8(6) . . . . yes C(12) C(13) Rh(2) C(22) 134.5(6) . . . . yes C(12) C(13) C(14) C(15) 1.7(10) . . . . yes C(12) C(13) C(14) C(19) 176.5(9) . . . . yes C(13) Rh(2) Rh(1) C(21) 6(1) . . . . yes C(13) Rh(2) Rh(1) C(22) -169(1) . . . . yes C(13) Rh(2) C(11) C(15) 80.5(6) . . . . yes C(13) Rh(2) C(11) C(16) -155(1) . . . . yes C(13) Rh(2) C(12) C(17) -120(1) . . . . yes C(13) Rh(2) C(14) C(15) -115.7(8) . . . . yes C(13) Rh(2) C(14) C(19) 119(1) . . . . yes C(13) Rh(2) C(15) C(14) 39.7(6) . . . . yes C(13) Rh(2) C(15) C(20) 160(1) . . . . yes C(13) C(12) Rh(2) C(14) -39.2(5) . . . . yes C(13) C(12) Rh(2) C(15) -80.0(6) . . . . yes C(13) C(12) Rh(2) C(21) 134.5(6) . . . . yes C(13) C(12) Rh(2) C(22) -110.4(8) . . . . yes C(13) C(12) C(11) C(15) -1.5(10) . . . . yes C(13) C(12) C(11) C(16) -175.4(8) . . . . yes C(13) C(14) Rh(2) C(15) 115.7(8) . . . . yes C(13) C(14) Rh(2) C(21) 23(1) . . . . yes C(13) C(14) Rh(2) C(22) -168.6(5) . . . . yes C(13) C(14) C(15) C(20) 175.0(10) . . . . yes C(14) Rh(2) Rh(1) C(21) -164.9(7) . . . . yes C(14) Rh(2) Rh(1) C(22) 18.4(7) . . . . yes C(14) Rh(2) C(11) C(15) 36.0(6) . . . . yes C(14) Rh(2) C(11) C(16) 160(1) . . . . yes C(14) Rh(2) C(12) C(17) -159.8(10) . . . . yes C(14) Rh(2) C(13) C(18) -122(1) . . . . yes C(14) Rh(2) C(15) C(20) 121(1) . . . . yes C(14) C(13) Rh(2) C(15) -36.8(5) . . . . yes C(14) C(13) Rh(2) C(21) -168.6(5) . . . . yes C(14) C(13) Rh(2) C(22) 18.6(8) . . . . yes C(14) C(13) C(12) C(17) -178.0(9) . . . . yes C(14) C(15) Rh(2) C(21) 139.0(6) . . . . yes C(14) C(15) Rh(2) C(22) -111.0(6) . . . . yes C(14) C(15) C(11) C(16) 176.1(9) . . . . yes C(15) Rh(2) Rh(1) C(21) -124.2(5) . . . . yes C(15) Rh(2) Rh(1) C(22) 59.1(4) . . . . yes C(15) Rh(2) C(11) C(16) 124(1) . . . . yes C(15) Rh(2) C(12) C(17) 159.5(10) . . . . yes C(15) Rh(2) C(13) C(18) -158(1) . . . . yes C(15) Rh(2) C(14) C(19) -124(1) . . . . yes C(15) C(11) Rh(2) C(21) -166.3(6) . . . . yes C(15) C(11) Rh(2) C(22) -58.4(7) . . . . yes C(15) C(11) C(12) C(17) 176.4(9) . . . . yes C(15) C(14) Rh(2) C(21) -92.3(9) . . . . yes C(15) C(14) Rh(2) C(22) 75.7(6) . . . . yes C(15) C(14) C(13) C(18) -174.8(9) . . . . yes C(16) C(11) Rh(2) C(21) -41.8(9) . . . . yes C(16) C(11) Rh(2) C(22) 66.1(10) . . . . yes C(16) C(11) C(12) C(17) 2(1) . . . . yes C(16) C(11) C(15) C(20) -1(1) . . . . yes C(17) C(12) Rh(2) C(21) 13.9(9) . . . . yes C(17) C(12) Rh(2) C(22) 129.1(9) . . . . yes C(17) C(12) C(13) C(18) -1(1) . . . . yes C(18) C(13) Rh(2) C(21) 69.2(10) . . . . yes C(18) C(13) Rh(2) C(22) -103.5(10) . . . . yes C(18) C(13) C(14) C(19) 0(1) . . . . yes C(19) C(14) Rh(2) C(21) 143.3(9) . . . . yes C(19) C(14) Rh(2) C(22) -48.7(10) . . . . yes C(19) C(14) C(15) C(20) 0(1) . . . . yes C(20) C(15) Rh(2) C(21) -99(1) . . . . yes C(20) C(15) Rh(2) C(22) 10(1) . . . . yes C(21) Rh(1) Rh(2) C(22) 176.7(4) . . . . yes C(21) Rh(2) Rh(1) C(22) -176.7(4) . . . . yes C(21) Rh(2) Rh(1) C(22) -176.7(4) . . . . 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 Rh(1) Rh(2) 2.6137(9) . . ? O(1) C(10) 3.28(2) . 1_655 ? O(2) C(6) 3.45(2) . 2_556 ? O(2) C(7) 3.54(3) . 2_656 ? C(3) C(17) 3.55(2) . 2_546 ? C(8) C(17) 3.58(2) . 2_546 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_[(RhCp*)2(CH2)2SMe](BPh4) _database_code_CSD 186589 _audit_creation_date 'Thu Apr 4 19:25:11 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C47 H57 B S Rh2 ' _chemical_formula_moiety 'C47 H57 B S Rh2 ' _chemical_formula_weight 870.65 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.519(1) _cell_length_b 14.582(1) _cell_length_c 11.842(1) _cell_angle_alpha 98.007(9) _cell_angle_beta 95.297(7) _cell_angle_gamma 85.428(8) _cell_volume 2126.6(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.6 _cell_measurement_theta_max 14.9 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'darkred' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.360 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.854 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa_analytical _exptl_absorpt_correction_T_min 0.805 _exptl_absorpt_correction_T_max 0.920 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 12918 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 29.99 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.55 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 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^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 12389 _reflns_number_gt 7799 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0589 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 7799 _refine_ls_number_parameters 460 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0050 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_diff_density_max 0.31 _refine_diff_density_min -0.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'B' 'B' 0.001 0.001 ;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) ; '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) ; #------------------------------------------------------------------------------ # 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 0.80739(2) -0.27428(1) 0.03219(2) 0.03661(6) Uani 1.00 d . . . Rh(2) Rh 0.79289(2) -0.29410(1) 0.24024(2) 0.03725(6) Uani 1.00 d . . . S(1) S 0.66133(6) -0.34533(6) 0.09028(7) 0.0562(2) Uani 1.00 d . . . C(1) C 0.7665(2) -0.2339(2) -0.1402(2) 0.0468(7) Uani 1.00 d . . . C(2) C 0.8277(2) -0.1639(2) -0.0759(2) 0.0438(6) Uani 1.00 d . . . C(3) C 0.9311(2) -0.2056(2) -0.0411(2) 0.0457(7) Uani 1.00 d . . . C(4) C 0.9350(2) -0.3006(2) -0.0901(2) 0.0481(7) Uani 1.00 d . . . C(5) C 0.8332(2) -0.3196(2) -0.1487(2) 0.0466(7) Uani 1.00 d . . . C(6) C 0.6551(3) -0.2217(2) -0.1975(3) 0.075(1) Uani 1.00 d . . . C(7) C 0.7932(3) -0.0629(2) -0.0556(3) 0.0688(9) Uani 1.00 d . . . C(8) C 1.0216(3) -0.1543(2) 0.0210(3) 0.076(1) Uani 1.00 d . . . C(9) C 1.0318(3) -0.3678(2) -0.0859(3) 0.073(1) Uani 1.00 d . . . C(10) C 0.8011(3) -0.4095(2) -0.2157(3) 0.078(1) Uani 1.00 d . . . C(11) C 0.7866(2) -0.2075(2) 0.4106(2) 0.0462(7) Uani 1.00 d . . . C(12) C 0.8960(2) -0.2360(2) 0.3883(2) 0.0449(6) Uani 1.00 d . . . C(13) C 0.9080(2) -0.3343(2) 0.3816(2) 0.0498(7) Uani 1.00 d . . . C(14) C 0.8066(3) -0.3673(2) 0.3925(2) 0.0511(7) Uani 1.00 d . . . C(15) C 0.7316(2) -0.2879(2) 0.4099(2) 0.0528(7) Uani 1.00 d . . . C(16) C 0.7411(3) -0.1091(2) 0.4372(3) 0.089(1) Uani 1.00 d . . . C(17) C 0.9833(3) -0.1733(3) 0.3844(3) 0.079(1) Uani 1.00 d . . . C(18) C 1.0108(3) -0.3932(3) 0.3713(3) 0.096(1) Uani 1.00 d . . . C(19) C 0.7839(4) -0.4665(2) 0.3966(3) 0.102(1) Uani 1.00 d . . . C(20) C 0.6145(3) -0.2901(3) 0.4286(3) 0.103(1) Uani 1.00 d . . . C(21) C 0.7655(2) -0.1775(2) 0.1636(2) 0.0447(7) Uani 1.00 d . . . C(22) C 0.8732(2) -0.3791(2) 0.1203(2) 0.0552(8) Uani 1.00 d . . . C(23) C 0.5396(3) -0.2677(3) 0.0909(3) 0.096(1) Uani 1.00 d . . . C(24) C 0.6449(2) 0.3049(2) 0.3100(3) 0.0553(8) Uani 1.00 d . . . C(25) C 0.5591(3) 0.3616(2) 0.3527(3) 0.0708(10) Uani 1.00 d . . . C(26) C 0.5092(3) 0.4342(3) 0.2991(4) 0.094(1) Uani 1.00 d . . . C(27) C 0.5424(4) 0.4524(3) 0.1984(5) 0.102(2) Uani 1.00 d . . . C(28) C 0.6259(4) 0.3992(3) 0.1525(3) 0.092(1) Uani 1.00 d . . . C(29) C 0.6760(3) 0.3262(2) 0.2079(3) 0.0677(9) Uani 1.00 d . . . C(30) C 0.8240(2) 0.1904(2) 0.3392(2) 0.0456(7) Uani 1.00 d . . . C(31) C 0.8964(3) 0.2604(2) 0.3529(2) 0.0527(7) Uani 1.00 d . . . C(32) C 1.0050(3) 0.2436(2) 0.3402(3) 0.0612(8) Uani 1.00 d . . . C(33) C 1.0472(3) 0.1544(3) 0.3130(3) 0.0673(9) Uani 1.00 d . . . C(34) C 0.9806(3) 0.0834(2) 0.2971(3) 0.0674(9) Uani 1.00 d . . . C(35) C 0.8708(2) 0.1014(2) 0.3100(3) 0.0567(8) Uani 1.00 d . . . C(36) C 0.6218(2) 0.1298(2) 0.3186(2) 0.0440(6) Uani 1.00 d . . . C(37) C 0.6235(2) 0.0891(2) 0.2049(3) 0.0581(8) Uani 1.00 d . . . C(38) C 0.5582(3) 0.0184(2) 0.1571(3) 0.0656(9) Uani 1.00 d . . . C(39) C 0.4874(2) -0.0137(2) 0.2215(3) 0.0657(9) Uani 1.00 d . . . C(40) C 0.4815(2) 0.0252(2) 0.3327(3) 0.0570(8) Uani 1.00 d . . . C(41) C 0.5477(2) 0.0950(2) 0.3794(2) 0.0485(7) Uani 1.00 d . . . C(42) C 0.7056(2) 0.2323(2) 0.5107(2) 0.0478(7) Uani 1.00 d . . . C(43) C 0.7268(3) 0.1576(2) 0.5737(3) 0.0588(8) Uani 1.00 d . . . C(44) C 0.7371(3) 0.1668(3) 0.6919(3) 0.0720(10) Uani 1.00 d . . . C(45) C 0.7279(3) 0.2531(3) 0.7541(3) 0.083(1) Uani 1.00 d . . . C(46) C 0.7101(3) 0.3287(3) 0.6971(3) 0.082(1) Uani 1.00 d . . . C(47) C 0.7000(3) 0.3187(2) 0.5787(3) 0.0652(9) Uani 1.00 d . . . B(1) B 0.6984(3) 0.2150(2) 0.3699(3) 0.0466(8) Uani 1.00 d . . . H(1) H 0.6625 -0.2096 -0.2705 0.1316 Uiso 1.00 calc . . . H(2) H 0.6133 -0.1719 -0.1615 0.1144 Uiso 1.00 calc . . . H(3) H 0.6187 -0.2750 -0.2106 0.1096 Uiso 1.00 calc . . . H(4) H 0.8271 -0.0282 -0.1021 0.0748 Uiso 1.00 calc . . . H(5) H 0.7224 -0.0498 -0.0531 0.1002 Uiso 1.00 calc . . . H(6) H 0.8186 -0.0376 0.0129 0.0736 Uiso 1.00 calc . . . H(7) H 1.0697 -0.1431 -0.0244 0.0979 Uiso 1.00 calc . . . H(8) H 1.0031 -0.1007 0.0691 0.1469 Uiso 1.00 calc . . . H(9) H 1.0691 -0.1897 0.0649 0.0917 Uiso 1.00 calc . . . H(10) H 1.0720 -0.3715 -0.1511 0.1127 Uiso 1.00 calc . . . H(11) H 1.0122 -0.4317 -0.0894 0.0975 Uiso 1.00 calc . . . H(12) H 1.0764 -0.3514 -0.0132 0.0781 Uiso 1.00 calc . . . H(13) H 0.8434 -0.4633 -0.1839 0.1391 Uiso 1.00 calc . . . H(14) H 0.7349 -0.4240 -0.2150 0.1107 Uiso 1.00 calc . . . H(15) H 0.8148 -0.4163 -0.2899 0.1185 Uiso 1.00 calc . . . H(16) H 0.7448 -0.0927 0.5103 0.1149 Uiso 1.00 calc . . . H(17) H 0.6806 -0.0979 0.4075 0.1128 Uiso 1.00 calc . . . H(18) H 0.7914 -0.0664 0.4250 0.1848 Uiso 1.00 calc . . . H(19) H 0.9573 -0.1177 0.3571 0.1056 Uiso 1.00 calc . . . H(20) H 1.0314 -0.1986 0.3389 0.0920 Uiso 1.00 calc . . . H(21) H 1.0147 -0.1565 0.4525 0.1077 Uiso 1.00 calc . . . H(22) H 1.0569 -0.3656 0.3366 0.1097 Uiso 1.00 calc . . . H(23) H 1.0087 -0.4494 0.3243 0.1154 Uiso 1.00 calc . . . H(24) H 1.0450 -0.3956 0.4444 0.1235 Uiso 1.00 calc . . . H(25) H 0.8345 -0.5049 0.3580 0.1762 Uiso 1.00 calc . . . H(26) H 0.7182 -0.4758 0.3632 0.1093 Uiso 1.00 calc . . . H(27) H 0.7953 -0.4796 0.4648 0.0934 Uiso 1.00 calc . . . H(28) H 0.5879 -0.3501 0.3957 0.1292 Uiso 1.00 calc . . . H(29) H 0.6053 -0.2873 0.4992 0.1182 Uiso 1.00 calc . . . H(30) H 0.5743 -0.2339 0.4033 0.1795 Uiso 1.00 calc . . . H(31) H 0.8112 -0.1282 0.1854 0.0555 Uiso 1.00 calc . . . H(32) H 0.6934 -0.1500 0.1593 0.0458 Uiso 1.00 calc . . . H(33) H 0.9517 -0.3828 0.1363 0.0772 Uiso 1.00 calc . . . H(34) H 0.8440 -0.4395 0.0955 0.0801 Uiso 1.00 calc . . . H(35) H 0.5413 -0.2245 0.1387 0.1942 Uiso 1.00 calc . . . H(36) H 0.5051 -0.2790 0.0251 0.1480 Uiso 1.00 calc . . . H(37) H 0.4993 -0.3013 0.1270 0.1583 Uiso 1.00 calc . . . H(38) H 0.5352 0.3531 0.4208 0.0698 Uiso 1.00 calc . . . H(39) H 0.4517 0.4735 0.3355 0.1009 Uiso 1.00 calc . . . H(40) H 0.5083 0.5016 0.1638 0.0899 Uiso 1.00 calc . . . H(41) H 0.6490 0.4078 0.0849 0.1041 Uiso 1.00 calc . . . H(42) H 0.7294 0.2938 0.1749 0.0443 Uiso 1.00 calc . . . H(43) H 0.8718 0.3190 0.3711 0.0356 Uiso 1.00 calc . . . H(44) H 1.0444 0.2924 0.3547 0.0693 Uiso 1.00 calc . . . H(45) H 1.1160 0.1409 0.3042 0.0615 Uiso 1.00 calc . . . H(46) H 1.0080 0.0187 0.2782 0.0863 Uiso 1.00 calc . . . H(47) H 0.8256 0.0487 0.2964 0.0550 Uiso 1.00 calc . . . H(48) H 0.6665 0.1088 0.1590 0.0498 Uiso 1.00 calc . . . H(49) H 0.5653 -0.0029 0.0876 0.0569 Uiso 1.00 calc . . . H(50) H 0.4437 -0.0622 0.1915 0.0897 Uiso 1.00 calc . . . H(51) H 0.4331 0.0032 0.3803 0.0663 Uiso 1.00 calc . . . H(52) H 0.5438 0.1177 0.4517 0.0464 Uiso 1.00 calc . . . H(53) H 0.7325 0.0973 0.5320 0.0599 Uiso 1.00 calc . . . H(54) H 0.7579 0.1076 0.7270 0.0945 Uiso 1.00 calc . . . H(55) H 0.7356 0.2609 0.8332 0.0929 Uiso 1.00 calc . . . H(56) H 0.7035 0.3880 0.7346 0.0859 Uiso 1.00 calc . . . H(57) H 0.6847 0.3703 0.5449 0.0525 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) 0.0388(1) 0.0336(1) 0.0380(1) -0.00056(9) 0.0046(1) 0.00676(9) Rh(2) 0.0386(1) 0.0355(1) 0.0389(1) -0.00158(9) 0.0061(1) 0.00798(9) S(1) 0.0533(5) 0.0628(5) 0.0550(5) -0.0225(4) 0.0024(4) 0.0074(4) C(1) 0.053(2) 0.049(2) 0.040(2) 0.000(1) 0.004(1) 0.014(1) C(2) 0.054(2) 0.039(1) 0.042(2) -0.001(1) 0.012(1) 0.013(1) C(3) 0.048(2) 0.049(2) 0.043(2) -0.011(1) 0.005(1) 0.010(1) C(4) 0.046(2) 0.050(2) 0.051(2) 0.006(1) 0.018(1) 0.015(1) C(5) 0.058(2) 0.042(2) 0.041(2) -0.006(1) 0.009(1) 0.005(1) C(6) 0.064(2) 0.081(2) 0.077(2) 0.001(2) -0.020(2) 0.020(2) C(7) 0.093(3) 0.040(2) 0.077(2) 0.001(2) 0.022(2) 0.014(2) C(8) 0.059(2) 0.091(3) 0.084(3) -0.030(2) -0.004(2) 0.017(2) C(9) 0.062(2) 0.078(2) 0.084(3) 0.024(2) 0.028(2) 0.024(2) C(10) 0.100(3) 0.056(2) 0.072(2) -0.015(2) 0.016(2) -0.019(2) C(11) 0.058(2) 0.043(2) 0.036(1) 0.006(1) 0.007(1) 0.003(1) C(12) 0.047(2) 0.052(2) 0.038(1) -0.012(1) 0.002(1) 0.010(1) C(13) 0.056(2) 0.049(2) 0.040(2) 0.008(1) -0.003(1) 0.002(1) C(14) 0.075(2) 0.040(2) 0.039(2) -0.011(2) -0.003(1) 0.011(1) C(15) 0.049(2) 0.071(2) 0.041(2) -0.008(2) 0.012(1) 0.011(1) C(16) 0.131(3) 0.057(2) 0.066(2) 0.036(2) 0.007(2) -0.010(2) C(17) 0.087(3) 0.099(3) 0.059(2) -0.052(2) -0.001(2) 0.014(2) C(18) 0.081(3) 0.113(3) 0.072(2) 0.046(2) -0.019(2) -0.014(2) C(19) 0.169(4) 0.061(2) 0.081(3) -0.047(3) -0.032(3) 0.034(2) C(20) 0.068(3) 0.169(4) 0.077(3) -0.036(3) 0.034(2) 0.001(3) C(21) 0.057(2) 0.034(1) 0.043(2) 0.003(1) 0.007(1) 0.007(1) C(22) 0.070(2) 0.047(2) 0.050(2) 0.015(2) 0.013(2) 0.014(1) C(23) 0.042(2) 0.146(4) 0.096(3) -0.003(2) 0.000(2) 0.003(3) C(24) 0.048(2) 0.046(2) 0.072(2) -0.013(1) -0.003(2) 0.010(2) C(25) 0.051(2) 0.052(2) 0.113(3) -0.012(2) -0.001(2) 0.021(2) C(26) 0.053(2) 0.062(2) 0.166(5) -0.006(2) -0.012(3) 0.030(3) C(27) 0.087(3) 0.061(3) 0.154(5) -0.014(2) -0.051(3) 0.043(3) C(28) 0.110(3) 0.082(3) 0.087(3) -0.033(3) -0.032(3) 0.038(2) C(29) 0.076(2) 0.061(2) 0.065(2) -0.011(2) -0.008(2) 0.014(2) C(30) 0.050(2) 0.047(2) 0.043(2) -0.009(1) 0.005(1) 0.013(1) C(31) 0.061(2) 0.052(2) 0.047(2) -0.011(2) 0.005(1) 0.012(1) C(32) 0.059(2) 0.083(2) 0.047(2) -0.026(2) 0.005(2) 0.019(2) C(33) 0.050(2) 0.103(3) 0.054(2) -0.003(2) 0.015(2) 0.024(2) C(34) 0.065(2) 0.073(2) 0.067(2) 0.007(2) 0.022(2) 0.016(2) C(35) 0.055(2) 0.056(2) 0.062(2) -0.010(2) 0.012(2) 0.011(2) C(36) 0.042(2) 0.037(1) 0.052(2) -0.002(1) 0.002(1) 0.007(1) C(37) 0.054(2) 0.060(2) 0.061(2) -0.006(2) 0.008(2) 0.007(2) C(38) 0.064(2) 0.063(2) 0.061(2) 0.008(2) -0.008(2) -0.011(2) C(39) 0.045(2) 0.046(2) 0.101(3) -0.001(1) -0.005(2) 0.000(2) C(40) 0.043(2) 0.047(2) 0.081(2) -0.005(1) 0.002(2) 0.012(2) C(41) 0.045(2) 0.040(2) 0.060(2) 0.000(1) 0.002(1) 0.005(1) C(42) 0.037(2) 0.048(2) 0.059(2) -0.011(1) 0.008(1) 0.004(1) C(43) 0.061(2) 0.057(2) 0.057(2) -0.008(2) 0.002(2) 0.005(2) C(44) 0.062(2) 0.091(3) 0.066(2) -0.016(2) 0.002(2) 0.017(2) C(45) 0.065(2) 0.127(4) 0.056(2) -0.020(3) 0.009(2) -0.003(2) C(46) 0.076(3) 0.087(3) 0.077(3) -0.015(2) 0.017(2) -0.027(2) C(47) 0.062(2) 0.055(2) 0.080(2) -0.012(2) 0.013(2) 0.002(2) B(1) 0.050(2) 0.037(2) 0.054(2) -0.008(1) 0.008(2) 0.007(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 'SHELXL97' _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) Rh(2) 2.5447(3) . . yes Rh(1) S(1) 2.3712(9) . . yes Rh(1) C(1) 2.207(3) . . yes Rh(1) C(2) 2.234(3) . . yes Rh(1) C(3) 2.212(3) . . yes Rh(1) C(4) 2.230(3) . . yes Rh(1) C(5) 2.198(3) . . yes Rh(1) C(21) 2.027(2) . . yes Rh(1) C(22) 2.046(3) . . yes Rh(2) S(1) 2.3897(8) . . yes Rh(2) C(11) 2.230(2) . . yes Rh(2) C(12) 2.191(3) . . yes Rh(2) C(13) 2.217(3) . . yes Rh(2) C(14) 2.206(3) . . yes Rh(2) C(15) 2.204(3) . . yes Rh(2) C(21) 2.028(3) . . yes Rh(2) C(22) 2.035(3) . . yes S(1) C(23) 1.824(4) . . yes C(1) C(2) 1.416(4) . . yes C(1) C(5) 1.443(4) . . yes C(1) C(6) 1.503(4) . . yes C(2) C(3) 1.436(4) . . yes C(2) C(7) 1.494(4) . . yes C(3) C(4) 1.426(4) . . yes C(3) C(8) 1.487(4) . . yes C(4) C(5) 1.421(4) . . yes C(4) C(9) 1.498(4) . . yes C(5) C(10) 1.499(4) . . yes C(11) C(12) 1.437(4) . . yes C(11) C(15) 1.405(4) . . yes C(11) C(16) 1.502(4) . . yes C(12) C(13) 1.421(4) . . yes C(12) C(17) 1.487(5) . . yes C(13) C(14) 1.415(4) . . yes C(13) C(18) 1.494(4) . . yes C(14) C(15) 1.436(4) . . yes C(14) C(19) 1.505(5) . . yes C(15) C(20) 1.506(5) . . yes C(24) C(25) 1.391(4) . . yes C(24) C(29) 1.386(5) . . yes C(24) B(1) 1.644(4) . . yes C(25) C(26) 1.386(5) . . yes C(26) C(27) 1.365(8) . . yes C(27) C(28) 1.359(6) . . yes C(28) C(29) 1.403(5) . . yes C(30) C(31) 1.401(4) . . yes C(30) C(35) 1.392(4) . . yes C(30) B(1) 1.647(4) . . yes C(31) C(32) 1.380(4) . . yes C(32) C(33) 1.372(5) . . yes C(33) C(34) 1.362(5) . . yes C(34) C(35) 1.397(4) . . yes C(36) C(37) 1.395(4) . . yes C(36) C(41) 1.391(4) . . yes C(36) B(1) 1.644(4) . . yes C(37) C(38) 1.392(4) . . yes C(38) C(39) 1.370(5) . . yes C(39) C(40) 1.366(5) . . yes C(40) C(41) 1.387(4) . . yes C(42) C(43) 1.398(4) . . yes C(42) C(47) 1.398(4) . . yes C(42) B(1) 1.646(4) . . yes C(43) C(44) 1.383(5) . . yes C(44) C(45) 1.369(6) . . yes C(45) C(46) 1.364(6) . . yes C(46) C(47) 1.384(5) . . 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 Rh(2) Rh(1) S(1) 58.04(2) . . . yes Rh(2) Rh(1) C(1) 160.88(7) . . . yes Rh(2) Rh(1) C(2) 140.35(6) . . . yes Rh(2) Rh(1) C(3) 128.50(7) . . . yes Rh(2) Rh(1) C(4) 136.16(7) . . . yes Rh(2) Rh(1) C(5) 156.09(7) . . . yes Rh(2) Rh(1) C(21) 51.14(8) . . . yes Rh(2) Rh(1) C(22) 51.22(8) . . . yes S(1) Rh(1) C(1) 109.96(8) . . . yes S(1) Rh(1) C(2) 136.43(7) . . . yes S(1) Rh(1) C(3) 173.06(7) . . . yes S(1) Rh(1) C(4) 141.08(7) . . . yes S(1) Rh(1) C(5) 111.85(8) . . . yes S(1) Rh(1) C(21) 80.55(8) . . . yes S(1) Rh(1) C(22) 73.62(9) . . . yes C(1) Rh(1) C(2) 37.19(10) . . . yes C(1) Rh(1) C(3) 63.1(1) . . . yes C(1) Rh(1) C(4) 62.8(1) . . . yes C(1) Rh(1) C(5) 38.25(10) . . . yes C(1) Rh(1) C(21) 115.3(1) . . . yes C(1) Rh(1) C(22) 144.27(10) . . . yes C(2) Rh(1) C(3) 37.67(10) . . . yes C(2) Rh(1) C(4) 62.28(10) . . . yes C(2) Rh(1) C(5) 62.84(9) . . . yes C(2) Rh(1) C(21) 91.1(1) . . . yes C(2) Rh(1) C(22) 149.6(1) . . . yes C(3) Rh(1) C(4) 37.44(10) . . . yes C(3) Rh(1) C(5) 63.19(10) . . . yes C(3) Rh(1) C(21) 101.9(1) . . . yes C(3) Rh(1) C(22) 112.0(1) . . . yes C(4) Rh(1) C(5) 37.4(1) . . . yes C(4) Rh(1) C(21) 138.2(1) . . . yes C(4) Rh(1) C(22) 91.5(1) . . . yes C(5) Rh(1) C(21) 152.7(1) . . . yes C(5) Rh(1) C(22) 106.4(1) . . . yes C(21) Rh(1) C(22) 100.4(1) . . . yes Rh(1) Rh(2) S(1) 57.34(2) . . . yes Rh(1) Rh(2) C(11) 139.28(7) . . . yes Rh(1) Rh(2) C(12) 126.48(8) . . . yes Rh(1) Rh(2) C(13) 134.81(8) . . . yes Rh(1) Rh(2) C(14) 156.79(7) . . . yes Rh(1) Rh(2) C(15) 162.12(7) . . . yes Rh(1) Rh(2) C(21) 51.11(7) . . . yes Rh(1) Rh(2) C(22) 51.63(8) . . . yes S(1) Rh(2) C(11) 134.57(8) . . . yes S(1) Rh(2) C(12) 172.42(7) . . . yes S(1) Rh(2) C(13) 146.08(8) . . . yes S(1) Rh(2) C(14) 116.25(8) . . . yes S(1) Rh(2) C(15) 111.46(8) . . . yes S(1) Rh(2) C(21) 80.08(7) . . . yes S(1) Rh(2) C(22) 73.40(8) . . . yes C(11) Rh(2) C(12) 37.9(1) . . . yes C(11) Rh(2) C(13) 62.49(10) . . . yes C(11) Rh(2) C(14) 62.63(10) . . . yes C(11) Rh(2) C(15) 36.9(1) . . . yes C(11) Rh(2) C(21) 89.52(10) . . . yes C(11) Rh(2) C(22) 151.8(1) . . . yes C(12) Rh(2) C(13) 37.6(1) . . . yes C(12) Rh(2) C(14) 63.1(1) . . . yes C(12) Rh(2) C(15) 63.0(1) . . . yes C(12) Rh(2) C(21) 97.6(1) . . . yes C(12) Rh(2) C(22) 114.2(1) . . . yes C(13) Rh(2) C(14) 37.3(1) . . . yes C(13) Rh(2) C(15) 62.7(1) . . . yes C(13) Rh(2) C(21) 133.5(1) . . . yes C(13) Rh(2) C(22) 92.3(1) . . . yes C(14) Rh(2) C(15) 38.0(1) . . . yes C(14) Rh(2) C(21) 151.93(10) . . . yes C(14) Rh(2) C(22) 105.7(1) . . . yes C(15) Rh(2) C(21) 116.3(1) . . . yes C(15) Rh(2) C(22) 142.9(1) . . . yes C(21) Rh(2) C(22) 100.8(1) . . . yes Rh(1) S(1) Rh(2) 64.62(2) . . . yes Rh(1) S(1) C(23) 111.3(1) . . . yes Rh(2) S(1) C(23) 111.9(1) . . . yes Rh(1) C(1) C(2) 72.5(2) . . . yes Rh(1) C(1) C(5) 70.5(2) . . . yes Rh(1) C(1) C(6) 125.9(2) . . . yes C(2) C(1) C(5) 107.8(2) . . . yes C(2) C(1) C(6) 127.0(3) . . . yes C(5) C(1) C(6) 125.0(2) . . . yes Rh(1) C(2) C(1) 70.4(2) . . . yes Rh(1) C(2) C(3) 70.3(2) . . . yes Rh(1) C(2) C(7) 128.5(2) . . . yes C(1) C(2) C(3) 108.3(2) . . . yes C(1) C(2) C(7) 125.7(2) . . . yes C(3) C(2) C(7) 125.8(2) . . . yes Rh(1) C(3) C(2) 72.0(2) . . . yes Rh(1) C(3) C(4) 72.0(2) . . . yes Rh(1) C(3) C(8) 128.0(2) . . . yes C(2) C(3) C(4) 107.6(2) . . . yes C(2) C(3) C(8) 125.1(2) . . . yes C(4) C(3) C(8) 126.8(3) . . . yes Rh(1) C(4) C(3) 70.6(2) . . . yes Rh(1) C(4) C(5) 70.1(2) . . . yes Rh(1) C(4) C(9) 127.6(2) . . . yes C(3) C(4) C(5) 108.5(2) . . . yes C(3) C(4) C(9) 125.7(2) . . . yes C(5) C(4) C(9) 125.8(2) . . . yes Rh(1) C(5) C(1) 71.2(1) . . . yes Rh(1) C(5) C(4) 72.5(2) . . . yes Rh(1) C(5) C(10) 125.3(2) . . . yes C(1) C(5) C(4) 107.7(2) . . . yes C(1) C(5) C(10) 124.9(3) . . . yes C(4) C(5) C(10) 127.3(3) . . . yes Rh(2) C(11) C(12) 69.6(1) . . . yes Rh(2) C(11) C(15) 70.5(1) . . . yes Rh(2) C(11) C(16) 128.3(2) . . . yes C(12) C(11) C(15) 107.8(2) . . . yes C(12) C(11) C(16) 125.9(3) . . . yes C(15) C(11) C(16) 126.2(3) . . . yes Rh(2) C(12) C(11) 72.5(1) . . . yes Rh(2) C(12) C(13) 72.2(1) . . . yes Rh(2) C(12) C(17) 125.3(2) . . . yes C(11) C(12) C(13) 107.6(2) . . . yes C(11) C(12) C(17) 126.0(3) . . . yes C(13) C(12) C(17) 126.1(3) . . . yes Rh(2) C(13) C(12) 70.2(1) . . . yes Rh(2) C(13) C(14) 70.9(2) . . . yes Rh(2) C(13) C(18) 127.2(2) . . . yes C(12) C(13) C(14) 108.5(2) . . . yes C(12) C(13) C(18) 126.2(3) . . . yes C(14) C(13) C(18) 125.2(3) . . . yes Rh(2) C(14) C(13) 71.8(2) . . . yes Rh(2) C(14) C(15) 70.9(2) . . . yes Rh(2) C(14) C(19) 127.2(2) . . . yes C(13) C(14) C(15) 107.5(3) . . . yes C(13) C(14) C(19) 126.2(3) . . . yes C(15) C(14) C(19) 126.0(3) . . . yes Rh(2) C(15) C(11) 72.6(2) . . . yes Rh(2) C(15) C(14) 71.1(2) . . . yes Rh(2) C(15) C(20) 123.9(2) . . . yes C(11) C(15) C(14) 108.5(3) . . . yes C(11) C(15) C(20) 125.7(3) . . . yes C(14) C(15) C(20) 125.8(3) . . . yes Rh(1) C(21) Rh(2) 77.75(9) . . . yes Rh(1) C(22) Rh(2) 77.15(10) . . . yes C(25) C(24) C(29) 114.3(3) . . . yes C(25) C(24) B(1) 122.8(3) . . . yes C(29) C(24) B(1) 122.7(3) . . . yes C(24) C(25) C(26) 123.3(4) . . . yes C(25) C(26) C(27) 120.3(4) . . . yes C(26) C(27) C(28) 119.0(4) . . . yes C(27) C(28) C(29) 120.1(4) . . . yes C(24) C(29) C(28) 122.9(3) . . . yes C(31) C(30) C(35) 114.1(3) . . . yes C(31) C(30) B(1) 120.4(2) . . . yes C(35) C(30) B(1) 125.1(3) . . . yes C(30) C(31) C(32) 123.6(3) . . . yes C(31) C(32) C(33) 119.9(3) . . . yes C(32) C(33) C(34) 119.3(3) . . . yes C(33) C(34) C(35) 120.3(3) . . . yes C(30) C(35) C(34) 122.8(3) . . . yes C(37) C(36) C(41) 114.3(2) . . . yes C(37) C(36) B(1) 120.8(3) . . . yes C(41) C(36) B(1) 124.8(2) . . . yes C(36) C(37) C(38) 122.8(3) . . . yes C(37) C(38) C(39) 120.3(3) . . . yes C(38) C(39) C(40) 119.0(3) . . . yes C(39) C(40) C(41) 120.1(3) . . . yes C(36) C(41) C(40) 123.6(3) . . . yes C(43) C(42) C(47) 113.6(3) . . . yes C(43) C(42) B(1) 120.5(2) . . . yes C(47) C(42) B(1) 125.7(3) . . . yes C(42) C(43) C(44) 123.9(3) . . . yes C(43) C(44) C(45) 119.9(4) . . . yes C(44) C(45) C(46) 118.7(3) . . . yes C(45) C(46) C(47) 121.0(3) . . . yes C(42) C(47) C(46) 122.9(3) . . . yes C(24) B(1) C(30) 111.0(3) . . . yes C(24) B(1) C(36) 105.1(2) . . . yes C(24) B(1) C(42) 113.7(2) . . . yes C(30) B(1) C(36) 111.8(2) . . . yes C(30) B(1) C(42) 104.3(2) . . . yes C(36) B(1) C(42) 111.2(2) . . . 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) Rh(2) S(1) C(23) -104.0(2) . . . . yes Rh(1) Rh(2) C(11) C(12) -89.5(2) . . . . yes Rh(1) Rh(2) C(11) C(15) 151.9(1) . . . . yes Rh(1) Rh(2) C(11) C(16) 30.7(3) . . . . yes Rh(1) Rh(2) C(12) C(11) 125.8(1) . . . . yes Rh(1) Rh(2) C(12) C(13) -118.5(2) . . . . yes Rh(1) Rh(2) C(12) C(17) 3.6(3) . . . . yes Rh(1) Rh(2) C(13) C(12) 94.8(2) . . . . yes Rh(1) Rh(2) C(13) C(14) -146.5(1) . . . . yes Rh(1) Rh(2) C(13) C(18) -26.2(3) . . . . yes Rh(1) Rh(2) C(14) C(13) 83.7(2) . . . . yes Rh(1) Rh(2) C(14) C(15) -159.7(2) . . . . yes Rh(1) Rh(2) C(14) C(19) -38.4(4) . . . . yes Rh(1) Rh(2) C(15) C(11) -89.1(3) . . . . yes Rh(1) Rh(2) C(15) C(14) 153.5(2) . . . . yes Rh(1) Rh(2) C(15) C(20) 32.5(5) . . . . yes Rh(1) S(1) Rh(2) C(11) 129.2(1) . . . . yes Rh(1) S(1) Rh(2) C(12) 122.4(6) . . . . yes Rh(1) S(1) Rh(2) C(13) -123.2(1) . . . . yes Rh(1) S(1) Rh(2) C(14) -154.31(8) . . . . yes Rh(1) S(1) Rh(2) C(15) 164.30(9) . . . . yes Rh(1) S(1) Rh(2) C(21) 49.84(8) . . . . yes Rh(1) S(1) Rh(2) C(22) -54.67(9) . . . . yes Rh(1) C(1) C(2) C(3) 60.3(2) . . . . yes Rh(1) C(1) C(2) C(7) -123.9(3) . . . . yes Rh(1) C(1) C(5) C(4) -63.8(2) . . . . yes Rh(1) C(1) C(5) C(10) 120.5(3) . . . . yes Rh(1) C(2) C(1) C(5) -62.0(2) . . . . yes Rh(1) C(2) C(1) C(6) 122.1(3) . . . . yes Rh(1) C(2) C(3) C(4) 63.6(2) . . . . yes Rh(1) C(2) C(3) C(8) -124.2(3) . . . . yes Rh(1) C(3) C(2) C(1) -60.4(2) . . . . yes Rh(1) C(3) C(2) C(7) 123.9(3) . . . . yes Rh(1) C(3) C(4) C(5) 60.1(2) . . . . yes Rh(1) C(3) C(4) C(9) -122.9(3) . . . . yes Rh(1) C(4) C(3) C(2) -63.7(2) . . . . yes Rh(1) C(4) C(3) C(8) 124.3(3) . . . . yes Rh(1) C(4) C(5) C(1) 63.0(2) . . . . yes Rh(1) C(4) C(5) C(10) -121.4(3) . . . . yes Rh(1) C(5) C(1) C(2) 63.3(2) . . . . yes Rh(1) C(5) C(1) C(6) -120.7(3) . . . . yes Rh(1) C(5) C(4) C(3) -60.4(2) . . . . yes Rh(1) C(5) C(4) C(9) 122.6(3) . . . . yes Rh(1) C(21) Rh(2) S(1) -55.75(6) . . . . yes Rh(1) C(21) Rh(2) C(11) 168.70(10) . . . . yes Rh(1) C(21) Rh(2) C(12) 131.55(9) . . . . yes Rh(1) C(21) Rh(2) C(13) 118.9(1) . . . . yes Rh(1) C(21) Rh(2) C(14) 175.5(2) . . . . yes Rh(1) C(21) Rh(2) C(15) -164.89(9) . . . . yes Rh(1) C(21) Rh(2) C(22) 15.1(1) . . . . yes Rh(1) C(22) Rh(2) S(1) 61.17(6) . . . . yes Rh(1) C(22) Rh(2) C(11) -124.7(2) . . . . yes Rh(1) C(22) Rh(2) C(12) -118.4(1) . . . . yes Rh(1) C(22) Rh(2) C(13) -150.14(10) . . . . yes Rh(1) C(22) Rh(2) C(14) 174.48(9) . . . . yes Rh(1) C(22) Rh(2) C(15) 165.0(1) . . . . yes Rh(1) C(22) Rh(2) C(21) -15.0(1) . . . . yes Rh(2) Rh(1) S(1) C(23) 104.9(1) . . . . yes Rh(2) Rh(1) C(1) C(2) 95.0(3) . . . . yes Rh(2) Rh(1) C(1) C(5) -148.1(2) . . . . yes Rh(2) Rh(1) C(1) C(6) -28.4(4) . . . . yes Rh(2) Rh(1) C(2) C(1) -149.2(1) . . . . yes Rh(2) Rh(1) C(2) C(3) 91.9(2) . . . . yes Rh(2) Rh(1) C(2) C(7) -28.8(3) . . . . yes Rh(2) Rh(1) C(3) C(2) -125.4(1) . . . . yes Rh(2) Rh(1) C(3) C(4) 118.5(1) . . . . yes Rh(2) Rh(1) C(3) C(8) -4.5(3) . . . . yes Rh(2) Rh(1) C(4) C(3) -96.8(2) . . . . yes Rh(2) Rh(1) C(4) C(5) 144.2(1) . . . . yes Rh(2) Rh(1) C(4) C(9) 23.8(3) . . . . yes Rh(2) Rh(1) C(5) C(1) 154.7(2) . . . . yes Rh(2) Rh(1) C(5) C(4) -88.9(2) . . . . yes Rh(2) Rh(1) C(5) C(10) 34.8(4) . . . . yes Rh(2) S(1) Rh(1) C(1) -163.38(7) . . . . yes Rh(2) S(1) Rh(1) C(2) -131.37(9) . . . . yes Rh(2) S(1) Rh(1) C(3) -161.1(6) . . . . yes Rh(2) S(1) Rh(1) C(4) 125.5(1) . . . . yes Rh(2) S(1) Rh(1) C(5) 155.61(8) . . . . yes Rh(2) S(1) Rh(1) C(21) -49.78(8) . . . . yes Rh(2) S(1) Rh(1) C(22) 54.12(8) . . . . yes Rh(2) C(11) C(12) C(13) -64.1(2) . . . . yes Rh(2) C(11) C(12) C(17) 121.3(3) . . . . yes Rh(2) C(11) C(15) C(14) 62.4(2) . . . . yes Rh(2) C(11) C(15) C(20) -119.7(3) . . . . yes Rh(2) C(12) C(11) C(15) 60.4(2) . . . . yes Rh(2) C(12) C(11) C(16) -123.2(3) . . . . yes Rh(2) C(12) C(13) C(14) -60.9(2) . . . . yes Rh(2) C(12) C(13) C(18) 122.2(3) . . . . yes Rh(2) C(13) C(12) C(11) 64.3(2) . . . . yes Rh(2) C(13) C(12) C(17) -121.1(3) . . . . yes Rh(2) C(13) C(14) C(15) -62.3(2) . . . . yes Rh(2) C(13) C(14) C(19) 123.2(3) . . . . yes Rh(2) C(14) C(13) C(12) 60.5(2) . . . . yes Rh(2) C(14) C(13) C(18) -122.6(3) . . . . yes Rh(2) C(14) C(15) C(11) -63.3(2) . . . . yes Rh(2) C(14) C(15) C(20) 118.7(3) . . . . yes Rh(2) C(15) C(11) C(12) -59.8(2) . . . . yes Rh(2) C(15) C(11) C(16) 123.8(3) . . . . yes Rh(2) C(15) C(14) C(13) 62.9(2) . . . . yes Rh(2) C(15) C(14) C(19) -122.6(3) . . . . yes Rh(2) C(21) Rh(1) S(1) 56.29(6) . . . . yes Rh(2) C(21) Rh(1) C(1) 163.99(9) . . . . yes Rh(2) C(21) Rh(1) C(2) -166.71(9) . . . . yes Rh(2) C(21) Rh(1) C(3) -130.31(9) . . . . yes Rh(2) C(21) Rh(1) C(4) -119.2(1) . . . . yes Rh(2) C(21) Rh(1) C(5) 176.3(2) . . . . yes Rh(2) C(21) Rh(1) C(22) -15.0(1) . . . . yes Rh(2) C(22) Rh(1) S(1) -61.87(7) . . . . yes Rh(2) C(22) Rh(1) C(1) -163.4(1) . . . . yes Rh(2) C(22) Rh(1) C(2) 125.6(2) . . . . yes Rh(2) C(22) Rh(1) C(3) 122.45(9) . . . . yes Rh(2) C(22) Rh(1) C(4) 154.68(9) . . . . yes Rh(2) C(22) Rh(1) C(5) -170.40(9) . . . . yes Rh(2) C(22) Rh(1) C(21) 14.9(1) . . . . yes S(1) Rh(1) Rh(2) C(11) -122.2(1) . . . . yes S(1) Rh(1) Rh(2) C(12) -172.04(9) . . . . yes S(1) Rh(1) Rh(2) C(13) 138.8(1) . . . . yes S(1) Rh(1) Rh(2) C(14) 80.7(2) . . . . yes S(1) Rh(1) Rh(2) C(15) -55.1(3) . . . . yes S(1) Rh(1) Rh(2) C(21) -104.7(1) . . . . yes S(1) Rh(1) Rh(2) C(22) 94.3(1) . . . . yes S(1) Rh(1) C(1) C(2) 142.8(1) . . . . yes S(1) Rh(1) C(1) C(5) -100.3(2) . . . . yes S(1) Rh(1) C(1) C(6) 19.4(3) . . . . yes S(1) Rh(1) C(2) C(1) -55.5(2) . . . . yes S(1) Rh(1) C(2) C(3) -174.4(1) . . . . yes S(1) Rh(1) C(2) C(7) 65.0(3) . . . . yes S(1) Rh(1) C(3) C(2) 34.1(7) . . . . yes S(1) Rh(1) C(3) C(4) -82.0(6) . . . . yes S(1) Rh(1) C(3) C(8) 155.0(5) . . . . yes S(1) Rh(1) C(4) C(3) 169.0(1) . . . . yes S(1) Rh(1) C(4) C(5) 50.0(2) . . . . yes S(1) Rh(1) C(4) C(9) -70.3(3) . . . . yes S(1) Rh(1) C(5) C(1) 94.9(2) . . . . yes S(1) Rh(1) C(5) C(4) -148.8(1) . . . . yes S(1) Rh(1) C(5) C(10) -25.0(3) . . . . yes S(1) Rh(2) Rh(1) C(1) 55.2(2) . . . . yes S(1) Rh(2) Rh(1) C(2) 125.8(1) . . . . yes S(1) Rh(2) Rh(1) C(3) 177.14(9) . . . . yes S(1) Rh(2) Rh(1) C(4) -132.4(1) . . . . yes S(1) Rh(2) Rh(1) C(5) -71.0(2) . . . . yes S(1) Rh(2) Rh(1) C(21) 104.7(1) . . . . yes S(1) Rh(2) Rh(1) C(22) -94.3(1) . . . . yes S(1) Rh(2) C(11) C(12) -178.5(1) . . . . yes S(1) Rh(2) C(11) C(15) 62.9(2) . . . . yes S(1) Rh(2) C(11) C(16) -58.3(3) . . . . yes S(1) Rh(2) C(12) C(11) 7.9(7) . . . . yes S(1) Rh(2) C(12) C(13) 123.7(6) . . . . yes S(1) Rh(2) C(12) C(17) -114.3(6) . . . . yes S(1) Rh(2) C(13) C(12) -168.6(1) . . . . yes S(1) Rh(2) C(13) C(14) -49.9(2) . . . . yes S(1) Rh(2) C(13) C(18) 70.3(3) . . . . yes S(1) Rh(2) C(14) C(13) 151.6(1) . . . . yes S(1) Rh(2) C(14) C(15) -91.8(2) . . . . yes S(1) Rh(2) C(14) C(19) 29.5(3) . . . . yes S(1) Rh(2) C(15) C(11) -137.0(1) . . . . yes S(1) Rh(2) C(15) C(14) 105.6(2) . . . . yes S(1) Rh(2) C(15) C(20) -15.4(3) . . . . yes C(1) Rh(1) Rh(2) C(11) -67.0(2) . . . . yes C(1) Rh(1) Rh(2) C(12) -116.9(2) . . . . yes C(1) Rh(1) Rh(2) C(13) -166.0(2) . . . . yes C(1) Rh(1) Rh(2) C(14) 135.9(3) . . . . yes C(1) Rh(1) Rh(2) C(15) 0.1(3) . . . . yes C(1) Rh(1) Rh(2) C(21) -49.6(2) . . . . yes C(1) Rh(1) Rh(2) C(22) 149.5(2) . . . . yes C(1) Rh(1) S(1) C(23) -58.4(1) . . . . yes C(1) Rh(1) C(2) C(3) -118.9(2) . . . . yes C(1) Rh(1) C(2) C(7) 120.5(3) . . . . yes C(1) Rh(1) C(3) C(2) 36.4(1) . . . . yes C(1) Rh(1) C(3) C(4) -79.7(2) . . . . yes C(1) Rh(1) C(3) C(8) 157.3(3) . . . . yes C(1) Rh(1) C(4) C(3) 80.4(2) . . . . yes C(1) Rh(1) C(4) C(5) -38.6(2) . . . . yes C(1) Rh(1) C(4) C(9) -158.9(3) . . . . yes C(1) Rh(1) C(5) C(4) 116.3(2) . . . . yes C(1) Rh(1) C(5) C(10) -119.9(3) . . . . yes C(1) C(2) Rh(1) C(3) 118.9(2) . . . . yes C(1) C(2) Rh(1) C(4) 80.8(2) . . . . yes C(1) C(2) Rh(1) C(5) 38.4(2) . . . . yes C(1) C(2) Rh(1) C(21) -132.9(2) . . . . yes C(1) C(2) Rh(1) C(22) 114.0(2) . . . . yes C(1) C(2) C(3) C(4) 3.3(3) . . . . yes C(1) C(2) C(3) C(8) 175.4(3) . . . . yes C(1) C(5) Rh(1) C(2) -37.3(2) . . . . yes C(1) C(5) Rh(1) C(3) -79.8(2) . . . . yes C(1) C(5) Rh(1) C(4) -116.3(2) . . . . yes C(1) C(5) Rh(1) C(21) -18.1(3) . . . . yes C(1) C(5) Rh(1) C(22) 173.4(2) . . . . yes C(1) C(5) C(4) C(3) 2.5(3) . . . . yes C(1) C(5) C(4) C(9) -174.5(3) . . . . yes C(2) Rh(1) Rh(2) C(11) 3.6(2) . . . . yes C(2) Rh(1) Rh(2) C(12) -46.2(1) . . . . yes C(2) Rh(1) Rh(2) C(13) -95.3(1) . . . . yes C(2) Rh(1) Rh(2) C(14) -153.5(2) . . . . yes C(2) Rh(1) Rh(2) C(15) 70.7(3) . . . . yes C(2) Rh(1) Rh(2) C(21) 21.1(1) . . . . yes C(2) Rh(1) Rh(2) C(22) -139.9(2) . . . . yes C(2) Rh(1) S(1) C(23) -26.4(2) . . . . yes C(2) Rh(1) C(1) C(5) 116.9(2) . . . . yes C(2) Rh(1) C(1) C(6) -123.4(3) . . . . yes C(2) Rh(1) C(3) C(4) -116.1(2) . . . . yes C(2) Rh(1) C(3) C(8) 120.9(3) . . . . yes C(2) Rh(1) C(4) C(3) 38.3(1) . . . . yes C(2) Rh(1) C(4) C(5) -80.7(2) . . . . yes C(2) Rh(1) C(4) C(9) 159.0(3) . . . . yes C(2) Rh(1) C(5) C(4) 79.0(2) . . . . yes C(2) Rh(1) C(5) C(10) -157.2(3) . . . . yes C(2) C(1) Rh(1) C(3) -36.9(2) . . . . yes C(2) C(1) Rh(1) C(4) -79.1(2) . . . . yes C(2) C(1) Rh(1) C(5) -116.9(2) . . . . yes C(2) C(1) Rh(1) C(21) 54.0(2) . . . . yes C(2) C(1) Rh(1) C(22) -127.7(2) . . . . yes C(2) C(1) C(5) C(4) -0.5(3) . . . . yes C(2) C(1) C(5) C(10) -176.3(3) . . . . yes C(2) C(3) Rh(1) C(4) 116.1(2) . . . . yes C(2) C(3) Rh(1) C(5) 79.5(2) . . . . yes C(2) C(3) Rh(1) C(21) -76.1(2) . . . . yes C(2) C(3) Rh(1) C(22) 177.4(1) . . . . yes C(2) C(3) C(4) C(5) -3.6(3) . . . . yes C(2) C(3) C(4) C(9) 173.4(3) . . . . yes C(3) Rh(1) Rh(2) C(11) 54.9(1) . . . . yes C(3) Rh(1) Rh(2) C(12) 5.1(1) . . . . yes C(3) Rh(1) Rh(2) C(13) -44.0(1) . . . . yes C(3) Rh(1) Rh(2) C(14) -102.2(2) . . . . yes C(3) Rh(1) Rh(2) C(15) 122.0(3) . . . . yes C(3) Rh(1) Rh(2) C(21) 72.4(1) . . . . yes C(3) Rh(1) Rh(2) C(22) -88.6(1) . . . . yes C(3) Rh(1) S(1) C(23) -56.2(6) . . . . yes C(3) Rh(1) C(1) C(5) 80.0(2) . . . . yes C(3) Rh(1) C(1) C(6) -160.3(3) . . . . yes C(3) Rh(1) C(2) C(7) -120.7(3) . . . . yes C(3) Rh(1) C(4) C(5) -119.0(2) . . . . yes C(3) Rh(1) C(4) C(9) 120.6(3) . . . . yes C(3) Rh(1) C(5) C(4) 36.6(2) . . . . yes C(3) Rh(1) C(5) C(10) 160.3(3) . . . . yes C(3) C(2) Rh(1) C(4) -38.1(1) . . . . yes C(3) C(2) Rh(1) C(5) -80.5(2) . . . . yes C(3) C(2) Rh(1) C(21) 108.2(2) . . . . yes C(3) C(2) Rh(1) C(22) -4.8(3) . . . . yes C(3) C(2) C(1) C(5) -1.7(3) . . . . yes C(3) C(2) C(1) C(6) -177.6(3) . . . . yes C(3) C(4) Rh(1) C(5) 119.0(2) . . . . yes C(3) C(4) Rh(1) C(21) -18.0(2) . . . . yes C(3) C(4) Rh(1) C(22) -125.6(2) . . . . yes C(3) C(4) C(5) C(10) 178.2(3) . . . . yes C(4) Rh(1) Rh(2) C(11) 105.4(2) . . . . yes C(4) Rh(1) Rh(2) C(12) 55.6(1) . . . . yes C(4) Rh(1) Rh(2) C(13) 6.4(1) . . . . yes C(4) Rh(1) Rh(2) C(14) -51.7(2) . . . . yes C(4) Rh(1) Rh(2) C(15) 172.5(3) . . . . yes C(4) Rh(1) Rh(2) C(21) 122.9(1) . . . . yes C(4) Rh(1) Rh(2) C(22) -38.1(1) . . . . yes C(4) Rh(1) S(1) C(23) -129.6(2) . . . . yes C(4) Rh(1) C(1) C(5) 37.8(2) . . . . yes C(4) Rh(1) C(1) C(6) 157.5(3) . . . . yes C(4) Rh(1) C(2) C(7) -158.8(3) . . . . yes C(4) Rh(1) C(3) C(8) -123.0(3) . . . . yes C(4) Rh(1) C(5) C(10) 123.7(3) . . . . yes C(4) C(3) Rh(1) C(5) -36.6(2) . . . . yes C(4) C(3) Rh(1) C(21) 167.8(2) . . . . yes C(4) C(3) Rh(1) C(22) 61.3(2) . . . . yes C(4) C(3) C(2) C(7) -172.5(3) . . . . yes C(4) C(5) Rh(1) C(21) 98.3(3) . . . . yes C(4) C(5) Rh(1) C(22) -70.2(2) . . . . yes C(4) C(5) C(1) C(6) 175.5(3) . . . . yes C(5) Rh(1) Rh(2) C(11) 166.8(2) . . . . yes C(5) Rh(1) Rh(2) C(12) 116.9(2) . . . . yes C(5) Rh(1) Rh(2) C(13) 67.8(2) . . . . yes C(5) Rh(1) Rh(2) C(14) 9.6(3) . . . . yes C(5) Rh(1) Rh(2) C(15) -126.1(3) . . . . yes C(5) Rh(1) Rh(2) C(21) -175.8(2) . . . . yes C(5) Rh(1) Rh(2) C(22) 23.3(2) . . . . yes C(5) Rh(1) S(1) C(23) -99.5(1) . . . . yes C(5) Rh(1) C(1) C(6) 119.7(3) . . . . yes C(5) Rh(1) C(2) C(7) 158.8(3) . . . . yes C(5) Rh(1) C(3) C(8) -159.6(3) . . . . yes C(5) Rh(1) C(4) C(9) -120.3(3) . . . . yes C(5) C(1) Rh(1) C(21) 170.9(2) . . . . yes C(5) C(1) Rh(1) C(22) -10.8(3) . . . . yes C(5) C(1) C(2) C(7) 174.1(3) . . . . yes C(5) C(4) Rh(1) C(21) -137.0(2) . . . . yes C(5) C(4) Rh(1) C(22) 115.4(2) . . . . yes C(5) C(4) C(3) C(8) -175.6(3) . . . . yes C(6) C(1) Rh(1) C(21) -69.4(3) . . . . yes C(6) C(1) Rh(1) C(22) 108.9(3) . . . . yes C(6) C(1) C(2) C(7) -1.8(5) . . . . yes C(6) C(1) C(5) C(10) -0.3(5) . . . . yes C(7) C(2) Rh(1) C(21) -12.5(3) . . . . yes C(7) C(2) Rh(1) C(22) -125.5(3) . . . . yes C(7) C(2) C(3) C(8) -0.3(5) . . . . yes C(8) C(3) Rh(1) C(21) 44.8(3) . . . . yes C(8) C(3) Rh(1) C(22) -61.7(3) . . . . yes C(8) C(3) C(4) C(9) 1.4(5) . . . . yes C(9) C(4) Rh(1) C(21) 102.6(3) . . . . yes C(9) C(4) Rh(1) C(22) -4.9(3) . . . . yes C(9) C(4) C(5) C(10) 1.2(5) . . . . yes C(10) C(5) Rh(1) C(21) -138.0(3) . . . . yes C(10) C(5) Rh(1) C(22) 53.5(3) . . . . yes C(11) Rh(2) Rh(1) C(21) -17.5(2) . . . . yes C(11) Rh(2) Rh(1) C(22) 143.5(2) . . . . yes C(11) Rh(2) S(1) C(23) 25.2(2) . . . . yes C(11) Rh(2) C(12) C(13) 115.8(2) . . . . yes C(11) Rh(2) C(12) C(17) -122.1(3) . . . . yes C(11) Rh(2) C(13) C(12) -38.6(2) . . . . yes C(11) Rh(2) C(13) C(14) 80.1(2) . . . . yes C(11) Rh(2) C(13) C(18) -159.6(3) . . . . yes C(11) Rh(2) C(14) C(13) -79.7(2) . . . . yes C(11) Rh(2) C(14) C(15) 36.9(2) . . . . yes C(11) Rh(2) C(14) C(19) 158.2(3) . . . . yes C(11) Rh(2) C(15) C(14) -117.4(2) . . . . yes C(11) Rh(2) C(15) C(20) 121.7(4) . . . . yes C(11) C(12) Rh(2) C(13) -115.8(2) . . . . yes C(11) C(12) Rh(2) C(14) -79.2(2) . . . . yes C(11) C(12) Rh(2) C(15) -36.3(2) . . . . yes C(11) C(12) Rh(2) C(21) 79.4(2) . . . . yes C(11) C(12) Rh(2) C(22) -175.2(2) . . . . yes C(11) C(12) C(13) C(14) 3.4(3) . . . . yes C(11) C(12) C(13) C(18) -173.5(3) . . . . yes C(11) C(15) Rh(2) C(12) 37.3(2) . . . . yes C(11) C(15) Rh(2) C(13) 79.8(2) . . . . yes C(11) C(15) Rh(2) C(14) 117.4(2) . . . . yes C(11) C(15) Rh(2) C(21) -47.8(2) . . . . yes C(11) C(15) Rh(2) C(22) 132.3(2) . . . . yes C(11) C(15) C(14) C(13) -0.5(3) . . . . yes C(11) C(15) C(14) C(19) 174.1(3) . . . . yes C(12) Rh(2) Rh(1) C(21) -67.3(1) . . . . yes C(12) Rh(2) Rh(1) C(22) 93.7(1) . . . . yes C(12) Rh(2) S(1) C(23) 18.4(6) . . . . yes C(12) Rh(2) C(11) C(15) -118.6(2) . . . . yes C(12) Rh(2) C(11) C(16) 120.3(4) . . . . yes C(12) Rh(2) C(13) C(14) 118.7(2) . . . . yes C(12) Rh(2) C(13) C(18) -121.0(4) . . . . yes C(12) Rh(2) C(14) C(13) -36.9(1) . . . . yes C(12) Rh(2) C(14) C(15) 79.8(2) . . . . yes C(12) Rh(2) C(14) C(19) -159.0(3) . . . . yes C(12) Rh(2) C(15) C(14) -80.1(2) . . . . yes C(12) Rh(2) C(15) C(20) 159.0(3) . . . . yes C(12) C(11) Rh(2) C(13) 38.3(2) . . . . yes C(12) C(11) Rh(2) C(14) 80.6(2) . . . . yes C(12) C(11) Rh(2) C(15) 118.6(2) . . . . yes C(12) C(11) Rh(2) C(21) -103.0(2) . . . . yes C(12) C(11) Rh(2) C(22) 9.4(3) . . . . yes C(12) C(11) C(15) C(14) 2.6(3) . . . . yes C(12) C(11) C(15) C(20) -179.5(3) . . . . yes C(12) C(13) Rh(2) C(14) -118.7(2) . . . . yes C(12) C(13) Rh(2) C(15) -80.4(2) . . . . yes C(12) C(13) Rh(2) C(21) 20.9(2) . . . . yes C(12) C(13) Rh(2) C(22) 128.2(2) . . . . yes C(12) C(13) C(14) C(15) -1.8(3) . . . . yes C(12) C(13) C(14) C(19) -176.4(3) . . . . yes C(13) Rh(2) Rh(1) C(21) -116.5(1) . . . . yes C(13) Rh(2) Rh(1) C(22) 44.5(1) . . . . yes C(13) Rh(2) S(1) C(23) 132.8(2) . . . . yes C(13) Rh(2) C(11) C(15) -80.3(2) . . . . yes C(13) Rh(2) C(11) C(16) 158.6(3) . . . . yes C(13) Rh(2) C(12) C(17) 122.1(3) . . . . yes C(13) Rh(2) C(14) C(15) 116.7(2) . . . . yes C(13) Rh(2) C(14) C(19) -122.1(4) . . . . yes C(13) Rh(2) C(15) C(14) -37.6(2) . . . . yes C(13) Rh(2) C(15) C(20) -158.6(3) . . . . yes C(13) C(12) Rh(2) C(14) 36.6(2) . . . . yes C(13) C(12) Rh(2) C(15) 79.4(2) . . . . yes C(13) C(12) Rh(2) C(21) -164.9(2) . . . . yes C(13) C(12) Rh(2) C(22) -59.4(2) . . . . yes C(13) C(12) C(11) C(15) -3.7(3) . . . . yes C(13) C(12) C(11) C(16) 172.7(3) . . . . yes C(13) C(14) Rh(2) C(15) -116.7(2) . . . . yes C(13) C(14) Rh(2) C(21) -87.3(3) . . . . yes C(13) C(14) Rh(2) C(22) 72.7(2) . . . . yes C(13) C(14) C(15) C(20) -178.4(3) . . . . yes C(14) Rh(2) Rh(1) C(21) -174.6(2) . . . . yes C(14) Rh(2) Rh(1) C(22) -13.6(2) . . . . yes C(14) Rh(2) S(1) C(23) 101.7(2) . . . . yes C(14) Rh(2) C(11) C(15) -38.0(2) . . . . yes C(14) Rh(2) C(11) C(16) -159.2(3) . . . . yes C(14) Rh(2) C(12) C(17) 158.7(3) . . . . yes C(14) Rh(2) C(13) C(18) 120.3(3) . . . . yes C(14) Rh(2) C(15) C(20) -121.0(4) . . . . yes C(14) C(13) Rh(2) C(15) 38.3(2) . . . . yes C(14) C(13) Rh(2) C(21) 139.6(2) . . . . yes C(14) C(13) Rh(2) C(22) -113.1(2) . . . . yes C(14) C(13) C(12) C(17) 178.0(3) . . . . yes C(14) C(15) Rh(2) C(21) -165.1(2) . . . . yes C(14) C(15) Rh(2) C(22) 15.0(3) . . . . yes C(14) C(15) C(11) C(16) -173.8(3) . . . . yes C(15) Rh(2) Rh(1) C(21) 49.6(3) . . . . yes C(15) Rh(2) Rh(1) C(22) -149.4(3) . . . . yes C(15) Rh(2) S(1) C(23) 60.3(2) . . . . yes C(15) Rh(2) C(11) C(16) -121.2(4) . . . . yes C(15) Rh(2) C(12) C(17) -158.5(3) . . . . yes C(15) Rh(2) C(13) C(18) 158.6(3) . . . . yes C(15) Rh(2) C(14) C(19) 121.3(4) . . . . yes C(15) C(11) Rh(2) C(21) 138.4(2) . . . . yes C(15) C(11) Rh(2) C(22) -109.2(3) . . . . yes C(15) C(11) C(12) C(17) -178.3(3) . . . . yes C(15) C(14) Rh(2) C(21) 29.3(3) . . . . yes C(15) C(14) Rh(2) C(22) -170.7(2) . . . . yes C(15) C(14) C(13) C(18) 175.1(3) . . . . yes C(16) C(11) Rh(2) C(21) 17.2(3) . . . . yes C(16) C(11) Rh(2) C(22) 129.6(3) . . . . yes C(16) C(11) C(12) C(17) -1.9(4) . . . . yes C(16) C(11) C(15) C(20) 4.1(5) . . . . yes C(17) C(12) Rh(2) C(21) -42.8(3) . . . . yes C(17) C(12) Rh(2) C(22) 62.7(3) . . . . yes C(17) C(12) C(13) C(18) 1.2(4) . . . . yes C(18) C(13) Rh(2) C(21) -100.1(3) . . . . yes C(18) C(13) Rh(2) C(22) 7.2(3) . . . . yes C(18) C(13) C(14) C(19) 0.5(5) . . . . yes C(19) C(14) Rh(2) C(21) 150.6(3) . . . . yes C(19) C(14) Rh(2) C(22) -49.4(3) . . . . yes C(19) C(14) C(15) C(20) -3.9(5) . . . . yes C(20) C(15) Rh(2) C(21) 73.9(3) . . . . yes C(20) C(15) Rh(2) C(22) -106.0(3) . . . . yes C(21) Rh(1) Rh(2) C(22) -161.0(1) . . . . yes C(21) Rh(1) S(1) C(23) 55.2(1) . . . . yes C(21) Rh(2) Rh(1) C(22) 161.0(1) . . . . yes C(21) Rh(2) S(1) C(23) -54.2(2) . . . . yes C(22) Rh(1) S(1) C(23) 159.1(2) . . . . yes C(22) Rh(2) S(1) C(23) -158.7(2) . . . . yes C(24) C(25) C(26) C(27) 1.0(6) . . . . yes C(24) C(29) C(28) C(27) -0.5(6) . . . . yes C(24) B(1) C(30) C(31) 49.0(3) . . . . yes C(24) B(1) C(30) C(35) -137.8(3) . . . . yes C(24) B(1) C(36) C(37) 71.3(3) . . . . yes C(24) B(1) C(36) C(41) -105.4(3) . . . . yes C(24) B(1) C(42) C(43) 166.1(3) . . . . yes C(24) B(1) C(42) C(47) -18.9(4) . . . . yes C(25) C(24) C(29) C(28) 0.5(5) . . . . yes C(25) C(24) B(1) C(30) -155.2(3) . . . . yes C(25) C(24) B(1) C(36) 83.7(3) . . . . yes C(25) C(24) B(1) C(42) -38.1(4) . . . . yes C(25) C(26) C(27) C(28) -0.9(6) . . . . yes C(26) C(25) C(24) C(29) -0.8(5) . . . . yes C(26) C(25) C(24) B(1) -175.9(3) . . . . yes C(26) C(27) C(28) C(29) 0.7(6) . . . . yes C(28) C(29) C(24) B(1) 175.7(3) . . . . yes C(29) C(24) B(1) C(30) 30.0(4) . . . . yes C(29) C(24) B(1) C(36) -91.1(3) . . . . yes C(29) C(24) B(1) C(42) 147.1(3) . . . . yes C(30) C(31) C(32) C(33) -0.2(5) . . . . yes C(30) C(35) C(34) C(33) -0.1(5) . . . . yes C(30) B(1) C(36) C(37) -49.2(3) . . . . yes C(30) B(1) C(36) C(41) 134.1(3) . . . . yes C(30) B(1) C(42) C(43) -72.9(3) . . . . yes C(30) B(1) C(42) C(47) 102.1(3) . . . . yes C(31) C(30) C(35) C(34) 0.9(4) . . . . yes C(31) C(30) B(1) C(36) 166.0(2) . . . . yes C(31) C(30) B(1) C(42) -73.8(3) . . . . yes C(31) C(32) C(33) C(34) 1.1(5) . . . . yes C(32) C(31) C(30) C(35) -0.8(4) . . . . yes C(32) C(31) C(30) B(1) 173.2(3) . . . . yes C(32) C(33) C(34) C(35) -0.9(5) . . . . yes C(34) C(35) C(30) B(1) -172.7(3) . . . . yes C(35) C(30) B(1) C(36) -20.8(4) . . . . yes C(35) C(30) B(1) C(42) 99.5(3) . . . . yes C(36) C(37) C(38) C(39) 0.7(5) . . . . yes C(36) C(41) C(40) C(39) 0.4(4) . . . . yes C(36) B(1) C(42) C(43) 47.7(3) . . . . yes C(36) B(1) C(42) C(47) -137.3(3) . . . . yes C(37) C(36) C(41) C(40) 0.8(4) . . . . yes C(37) C(36) B(1) C(42) -165.3(2) . . . . yes C(37) C(38) C(39) C(40) 0.5(5) . . . . yes C(38) C(37) C(36) C(41) -1.3(4) . . . . yes C(38) C(37) C(36) B(1) -178.4(3) . . . . yes C(38) C(39) C(40) C(41) -1.0(4) . . . . yes C(40) C(41) C(36) B(1) 177.7(3) . . . . yes C(41) C(36) B(1) C(42) 18.0(4) . . . . yes C(42) C(43) C(44) C(45) -1.0(5) . . . . yes C(42) C(47) C(46) C(45) 1.0(5) . . . . yes C(43) C(42) C(47) C(46) -2.6(4) . . . . yes C(43) C(44) C(45) C(46) -0.9(5) . . . . yes C(44) C(43) C(42) C(47) 2.6(4) . . . . yes C(44) C(43) C(42) B(1) 178.1(3) . . . . yes C(44) C(45) C(46) C(47) 0.9(6) . . . . yes C(46) C(47) C(42) B(1) -177.8(3) . . . . yes C(46) C(47) C(42) B(1) -177.8(3) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Rh(1) Rh(2) 2.5447(3) . . ? C(1) C(33) 3.598(5) . 2_755 ? C(2) C(33) 3.363(4) . 2_755 ? C(3) C(33) 3.444(4) . 2_755 ? C(4) C(32) 3.350(4) . 2_755 ? C(5) C(32) 3.518(4) . 2_755 ? C(12) C(32) 3.351(4) . 2_756 ? C(12) C(33) 3.596(4) . 2_756 ? C(13) C(32) 3.486(4) . 2_756 ? C(17) C(32) 3.539(5) . 2_756 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #===END data__SCPhCS3 _database_code_CSD 186590 _audit_creation_date 'Fri Apr 5 18:53:37 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C102 H120 B2 Cl4 S2 Rh4 ' _chemical_formula_moiety 'C102 H120 B2 Cl4 S2 Rh4 ' _chemical_formula_weight 1985.24 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.5491(8) _cell_length_b 12.315(1) _cell_length_c 17.291(1) _cell_angle_alpha 79.146(9) _cell_angle_beta 83.98(1) _cell_angle_gamma 87.84(1) _cell_volume 2401.6(3) _cell_formula_units_Z 1 _cell_measurement_reflns_used 4992 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 293.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'Prism' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.373 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.873 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details Coppens_numerical _exptl_absorpt_correction_T_min 0.863 _exptl_absorpt_correction_T_max 0.962 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 19067 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 #------------------------------------------------------------------------------ # 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 10536 _reflns_number_gt 6499 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0810 _refine_ls_wR_factor_ref 0.1941 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6499 _refine_ls_number_parameters 531 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0610P)^2^+8.3532P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_diff_density_max 1.57 _refine_diff_density_min -1.09 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) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; 'Rh' 'Rh' -1.118 0.919 ;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) ; #------------------------------------------------------------------------------ # 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 0.14818(5) 0.30738(5) 0.32419(3) 0.0485(2) Uani 1.00 d . . . Rh(2) Rh 0.23832(5) 0.25989(5) 0.19303(3) 0.0507(2) Uani 1.00 d . . . Cl(1) Cl -0.1846(4) 0.1042(4) 0.2714(4) 0.188(2) Uani 1.00 d . . . Cl(2) Cl -0.1866(5) 0.1076(5) 0.1040(4) 0.221(3) Uani 1.00 d . . . S(1) S 0.0381(2) 0.3203(2) 0.2133(1) 0.0434(5) Uani 0.75 d P . . S(2) S 0.1554(10) 0.4537(8) 0.1969(5) 0.075(3) Uani 0.25 d P . . C(1) C 0.1423(7) 0.2267(7) 0.4513(4) 0.053(2) Uani 1.00 d . . . C(2) C 0.2318(6) 0.3061(7) 0.4343(4) 0.051(2) Uani 1.00 d . . . C(3) C 0.1758(8) 0.4120(7) 0.4117(4) 0.061(2) Uani 1.00 d . . . C(4) C 0.0538(7) 0.3956(6) 0.4111(4) 0.049(2) Uani 1.00 d . . . C(5) C 0.0343(6) 0.2789(6) 0.4359(4) 0.045(2) Uani 1.00 d . . . C(6) C 0.1601(9) 0.1054(8) 0.4847(6) 0.080(3) Uani 1.00 d . . . C(7) C 0.3565(8) 0.282(1) 0.4432(6) 0.094(4) Uani 1.00 d . . . C(8) C 0.234(1) 0.5228(10) 0.3958(7) 0.107(4) Uani 1.00 d . . . C(9) C -0.0378(9) 0.4838(8) 0.3930(5) 0.078(3) Uani 1.00 d . . . C(10) C -0.0822(8) 0.2273(9) 0.4508(6) 0.084(3) Uani 1.00 d . . . C(11) C 0.4082(7) 0.1785(7) 0.1702(5) 0.058(2) Uani 1.00 d . . . C(12) C 0.4057(7) 0.2790(7) 0.1153(5) 0.057(2) Uani 1.00 d . . . C(13) C 0.3145(7) 0.2784(7) 0.0680(4) 0.056(2) Uani 1.00 d . . . C(14) C 0.2600(8) 0.1755(9) 0.0922(5) 0.069(3) Uani 1.00 d . . . C(15) C 0.3205(9) 0.1110(7) 0.1532(5) 0.073(3) Uani 1.00 d . . . C(16) C 0.495(1) 0.144(1) 0.2283(7) 0.121(5) Uani 1.00 d . . . C(17) C 0.4930(10) 0.3690(10) 0.1056(6) 0.096(3) Uani 1.00 d . . . C(18) C 0.2864(9) 0.3660(9) 0.0003(5) 0.086(3) Uani 1.00 d . . . C(19) C 0.162(1) 0.137(1) 0.0531(7) 0.125(5) Uani 1.00 d . . . C(20) C 0.299(1) -0.0091(9) 0.1918(9) 0.143(6) Uani 1.00 d . . . C(21) C 0.2620(9) 0.3894(8) 0.2406(6) 0.049(2) Uani 0.75 d P . . C(22) C 0.1569(9) 0.1514(8) 0.2916(5) 0.045(2) Uani 0.75 d P . . C(23) C 0.335(3) 0.364(2) 0.262(2) 0.04751(9) Uiso 0.25 d P . . C(24) C 0.115(3) 0.231(3) 0.257(2) 0.0744(1) Uiso 0.25 d P . . C(25) C 0.0099(8) 0.4668(7) 0.1718(4) 0.066(2) Uani 1.00 d . . . C(26) C 0.0055(7) 0.4837(7) 0.0820(4) 0.057(2) Uani 1.00 d . . . C(27) C 0.0664(8) 0.5644(7) 0.0325(5) 0.062(2) Uani 1.00 d . . . C(28) C 0.0640(8) 0.5832(7) -0.0498(5) 0.064(2) Uani 1.00 d . . . C(29) C -0.2150(7) -0.2560(6) 0.2582(5) 0.055(2) Uani 1.00 d . . . C(30) C -0.1540(8) -0.2442(7) 0.3221(6) 0.070(2) Uani 1.00 d . . . C(31) C -0.0365(9) -0.2262(8) 0.3159(8) 0.092(3) Uani 1.00 d . . . C(32) C 0.0275(9) -0.2184(9) 0.245(1) 0.100(4) Uani 1.00 d . . . C(33) C -0.025(1) -0.2307(9) 0.1789(8) 0.096(4) Uani 1.00 d . . . C(34) C -0.1463(8) -0.2505(7) 0.1867(6) 0.070(2) Uani 1.00 d . . . C(35) C -0.4312(7) -0.2180(6) 0.3311(4) 0.053(2) Uani 1.00 d . . . C(36) C -0.3958(8) -0.1218(7) 0.3514(5) 0.067(2) Uani 1.00 d . . . C(37) C -0.470(1) -0.0631(8) 0.3997(6) 0.091(4) Uani 1.00 d . . . C(38) C -0.578(1) -0.098(1) 0.4274(6) 0.108(5) Uani 1.00 d . . . C(39) C -0.6166(10) -0.192(1) 0.4084(6) 0.098(4) Uani 1.00 d . . . C(40) C -0.5423(8) -0.2493(8) 0.3602(6) 0.077(3) Uani 1.00 d . . . C(41) C -0.3534(6) -0.4211(6) 0.3038(4) 0.045(2) Uani 1.00 d . . . C(42) C -0.3810(7) -0.4714(7) 0.3832(5) 0.058(2) Uani 1.00 d . . . C(43) C -0.3750(7) -0.5848(7) 0.4092(5) 0.066(2) Uani 1.00 d . . . C(44) C -0.3388(8) -0.6516(7) 0.3558(7) 0.071(3) Uani 1.00 d . . . C(45) C -0.3103(8) -0.6078(7) 0.2790(6) 0.070(2) Uani 1.00 d . . . C(46) C -0.3165(7) -0.4941(7) 0.2532(5) 0.059(2) Uani 1.00 d . . . C(47) C -0.4182(7) -0.2567(6) 0.1901(4) 0.055(2) Uani 1.00 d . . . C(48) C -0.3953(8) -0.1588(7) 0.1340(5) 0.071(3) Uani 1.00 d . . . C(49) C -0.457(1) -0.1293(10) 0.0692(6) 0.093(4) Uani 1.00 d . . . C(50) C -0.544(1) -0.192(1) 0.0560(7) 0.100(4) Uani 1.00 d . . . C(51) C -0.5718(9) -0.286(1) 0.1084(7) 0.090(3) Uani 1.00 d . . . C(52) C -0.5081(8) -0.3191(8) 0.1736(5) 0.067(2) Uani 1.00 d . . . C(53) C -0.134(2) 0.046(1) 0.194(1) 0.169(7) Uani 1.00 d . . . B(1) B -0.3533(8) -0.2874(7) 0.2709(5) 0.050(2) Uani 1.00 d . . . H(1) H 0.0882 0.0659 0.4907 0.0949 Uiso 1.00 calc . . . H(2) H 0.2145 0.0703 0.4498 0.0949 Uiso 1.00 calc . . . H(3) H 0.1898 0.0941 0.5350 0.0949 Uiso 1.00 calc . . . H(4) H 0.3692 0.2520 0.4959 0.1069 Uiso 1.00 calc . . . H(5) H 0.3880 0.2328 0.4093 0.1069 Uiso 1.00 calc . . . H(6) H 0.4001 0.3504 0.4272 0.1069 Uiso 1.00 calc . . . H(7) H 0.3183 0.5149 0.3984 0.1195 Uiso 1.00 calc . . . H(8) H 0.2246 0.5646 0.3430 0.1195 Uiso 1.00 calc . . . H(9) H 0.2058 0.5691 0.4326 0.1195 Uiso 1.00 calc . . . H(10) H -0.0050 0.5559 0.3776 0.0915 Uiso 1.00 calc . . . H(11) H -0.0786 0.4716 0.3485 0.0915 Uiso 1.00 calc . . . H(12) H -0.0956 0.4848 0.4365 0.0915 Uiso 1.00 calc . . . H(13) H -0.1291 0.2540 0.4920 0.1032 Uiso 1.00 calc . . . H(14) H -0.1228 0.2419 0.4040 0.1032 Uiso 1.00 calc . . . H(15) H -0.0741 0.1481 0.4659 0.1032 Uiso 1.00 calc . . . H(16) H 0.4781 0.0719 0.2592 0.1310 Uiso 1.00 calc . . . H(17) H 0.5728 0.1410 0.2028 0.1310 Uiso 1.00 calc . . . H(18) H 0.4949 0.1945 0.2646 0.1310 Uiso 1.00 calc . . . H(19) H 0.5489 0.3542 0.1438 0.1137 Uiso 1.00 calc . . . H(20) H 0.5364 0.3812 0.0537 0.1137 Uiso 1.00 calc . . . H(21) H 0.4556 0.4397 0.1113 0.1137 Uiso 1.00 calc . . . H(22) H 0.2705 0.4366 0.0166 0.1003 Uiso 1.00 calc . . . H(23) H 0.3510 0.3776 -0.0409 0.1003 Uiso 1.00 calc . . . H(24) H 0.2203 0.3482 -0.0232 0.1003 Uiso 1.00 calc . . . H(25) H 0.0945 0.1857 0.0546 0.1486 Uiso 1.00 calc . . . H(26) H 0.1843 0.1330 -0.0013 0.1486 Uiso 1.00 calc . . . H(27) H 0.1360 0.0640 0.0794 0.1486 Uiso 1.00 calc . . . H(28) H 0.2193 -0.0191 0.2165 0.1619 Uiso 1.00 calc . . . H(29) H 0.3096 -0.0574 0.1538 0.1619 Uiso 1.00 calc . . . H(30) H 0.3493 -0.0343 0.2320 0.1619 Uiso 1.00 calc . . . H(31) H 0.1158 0.6123 0.0550 0.0749 Uiso 1.00 calc . . . H(32) H 0.1097 0.6433 -0.0841 0.0777 Uiso 1.00 calc . . . H(34) H -0.1976 -0.2501 0.3748 0.0826 Uiso 1.00 calc . . . H(35) H 0.0038 -0.2185 0.3620 0.1107 Uiso 1.00 calc . . . H(36) H 0.1118 -0.2036 0.2380 0.1190 Uiso 1.00 calc . . . H(37) H 0.0202 -0.2273 0.1261 0.1140 Uiso 1.00 calc . . . H(38) H -0.1848 -0.2597 0.1390 0.0880 Uiso 1.00 calc . . . H(39) H -0.3169 -0.0948 0.3309 0.0821 Uiso 1.00 calc . . . H(40) H -0.4394 0.0066 0.4123 0.1111 Uiso 1.00 calc . . . H(41) H -0.6271 -0.0578 0.4610 0.1274 Uiso 1.00 calc . . . H(42) H -0.6963 -0.2144 0.4269 0.1150 Uiso 1.00 calc . . . H(43) H -0.5724 -0.3170 0.3459 0.0967 Uiso 1.00 calc . . . H(44) H -0.4066 -0.4245 0.4223 0.0659 Uiso 1.00 calc . . . H(45) H -0.3964 -0.6150 0.4648 0.0773 Uiso 1.00 calc . . . H(46) H -0.3331 -0.7319 0.3738 0.0864 Uiso 1.00 calc . . . H(47) H -0.2848 -0.6561 0.2403 0.0836 Uiso 1.00 calc . . . H(48) H -0.2950 -0.4637 0.1975 0.0696 Uiso 1.00 calc . . . H(49) H -0.3340 -0.1105 0.1425 0.0867 Uiso 1.00 calc . . . H(50) H -0.4400 -0.0611 0.0309 0.1073 Uiso 1.00 calc . . . H(51) H -0.5871 -0.1726 0.0102 0.1193 Uiso 1.00 calc . . . H(52) H -0.6365 -0.3338 0.1022 0.1086 Uiso 1.00 calc . . . H(53) H -0.5290 -0.3889 0.2101 0.0784 Uiso 1.00 calc . . . H(54) H -0.0433 0.0502 0.1869 0.2111 Uiso 1.00 calc . . . H(55) H -0.1432 -0.0344 0.2052 0.2111 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) 0.0510(4) 0.0647(4) 0.0300(3) 0.0186(3) -0.0071(2) -0.0115(3) Rh(2) 0.0566(4) 0.0639(4) 0.0316(3) 0.0167(3) -0.0040(3) -0.0126(3) Cl(1) 0.135(3) 0.115(3) 0.335(7) -0.026(3) -0.008(4) -0.096(4) Cl(2) 0.193(5) 0.151(4) 0.309(8) -0.052(4) -0.054(5) 0.013(5) S(1) 0.044(1) 0.055(1) 0.030(1) 0.009(1) -0.0084(9) -0.0061(10) S(2) 0.103(7) 0.074(6) 0.047(5) 0.013(5) -0.007(5) -0.012(4) C(1) 0.053(4) 0.071(5) 0.033(4) 0.012(4) -0.004(3) -0.007(3) C(2) 0.039(4) 0.090(6) 0.025(3) -0.009(4) -0.012(3) -0.010(3) C(3) 0.073(6) 0.072(6) 0.042(4) -0.014(5) -0.005(4) -0.022(4) C(4) 0.059(5) 0.055(5) 0.034(3) 0.010(4) 0.002(3) -0.016(3) C(5) 0.038(4) 0.057(5) 0.035(3) -0.002(3) 0.005(3) -0.003(3) C(6) 0.095(7) 0.065(6) 0.073(6) 0.018(5) -0.018(5) 0.001(5) C(7) 0.043(5) 0.16(1) 0.068(6) -0.001(6) -0.011(4) 0.001(6) C(8) 0.14(1) 0.095(8) 0.096(8) -0.057(8) -0.008(7) -0.025(7) C(9) 0.097(7) 0.074(6) 0.061(5) 0.040(5) 0.001(5) -0.018(5) C(10) 0.055(5) 0.096(8) 0.091(7) -0.011(5) -0.002(5) 0.005(6) C(11) 0.067(5) 0.055(5) 0.047(4) 0.019(4) 0.001(4) -0.003(4) C(12) 0.053(5) 0.062(5) 0.054(5) 0.004(4) 0.012(4) -0.014(4) C(13) 0.059(5) 0.072(6) 0.032(4) 0.005(4) 0.005(3) -0.004(4) C(14) 0.066(5) 0.110(8) 0.042(4) -0.004(5) 0.006(4) -0.045(5) C(15) 0.101(7) 0.054(5) 0.056(5) 0.007(5) 0.038(5) -0.015(4) C(16) 0.098(8) 0.17(1) 0.084(8) 0.065(8) -0.028(6) 0.009(8) C(17) 0.091(8) 0.109(9) 0.086(7) -0.032(7) 0.014(6) -0.018(6) C(18) 0.095(7) 0.111(8) 0.047(5) 0.039(6) 0.002(5) -0.012(5) C(19) 0.097(9) 0.21(1) 0.094(9) -0.050(9) 0.013(7) -0.084(9) C(20) 0.22(2) 0.043(6) 0.14(1) -0.008(8) 0.08(1) 0.001(6) C(21) 0.050(6) 0.051(6) 0.041(5) -0.001(5) 0.011(4) -0.006(4) C(22) 0.067(6) 0.043(5) 0.022(4) 0.000(5) 0.012(4) -0.007(4) C(25) 0.088(6) 0.073(6) 0.035(4) 0.032(5) -0.018(4) -0.007(4) C(26) 0.068(5) 0.062(5) 0.041(4) 0.029(4) -0.020(4) -0.007(4) C(27) 0.074(6) 0.058(5) 0.057(5) 0.005(4) -0.026(4) -0.005(4) C(28) 0.076(6) 0.064(5) 0.049(5) 0.013(4) -0.020(4) 0.003(4) C(29) 0.065(5) 0.036(4) 0.064(5) 0.003(4) -0.003(4) -0.011(4) C(30) 0.069(6) 0.054(5) 0.083(6) 0.001(4) -0.009(5) -0.004(5) C(31) 0.063(7) 0.067(7) 0.15(1) -0.001(5) -0.028(7) -0.013(7) C(32) 0.061(7) 0.064(7) 0.18(1) -0.003(5) -0.010(8) -0.031(8) C(33) 0.088(8) 0.068(7) 0.124(10) -0.012(6) 0.043(7) -0.025(7) C(34) 0.065(6) 0.058(5) 0.086(7) 0.002(4) 0.012(5) -0.021(5) C(35) 0.074(5) 0.043(4) 0.038(4) 0.008(4) 0.003(4) -0.004(3) C(36) 0.099(7) 0.055(5) 0.048(5) 0.021(5) -0.016(4) -0.015(4) C(37) 0.16(1) 0.064(6) 0.053(6) 0.048(7) -0.030(7) -0.023(5) C(38) 0.15(1) 0.096(9) 0.065(7) 0.075(9) 0.010(7) -0.007(6) C(39) 0.095(8) 0.104(9) 0.078(7) 0.032(7) 0.033(6) -0.002(6) C(40) 0.079(6) 0.065(6) 0.076(6) 0.008(5) 0.031(5) -0.006(5) C(41) 0.050(4) 0.037(4) 0.047(4) -0.005(3) -0.003(3) -0.005(3) C(42) 0.057(5) 0.055(5) 0.059(5) 0.000(4) -0.003(4) -0.002(4) C(43) 0.049(5) 0.064(6) 0.072(6) -0.011(4) -0.006(4) 0.020(5) C(44) 0.054(5) 0.043(5) 0.114(8) -0.003(4) -0.023(5) -0.001(5) C(45) 0.071(6) 0.048(5) 0.098(7) 0.005(4) -0.020(5) -0.028(5) C(46) 0.072(5) 0.048(5) 0.059(5) 0.006(4) -0.003(4) -0.018(4) C(47) 0.062(5) 0.048(4) 0.049(4) 0.011(4) 0.009(4) -0.009(3) C(48) 0.085(6) 0.062(5) 0.054(5) 0.017(5) 0.009(4) 0.005(4) C(49) 0.118(10) 0.088(8) 0.060(6) 0.038(7) 0.000(6) 0.010(5) C(50) 0.114(10) 0.12(1) 0.065(7) 0.058(8) -0.023(7) -0.018(7) C(51) 0.071(6) 0.115(9) 0.095(8) 0.017(6) -0.031(6) -0.034(7) C(52) 0.073(6) 0.071(6) 0.060(5) 0.011(5) -0.012(4) -0.021(4) C(53) 0.21(2) 0.12(1) 0.17(2) 0.07(1) -0.01(1) -0.02(1) B(1) 0.061(5) 0.041(5) 0.047(5) 0.002(4) -0.002(4) -0.007(4) #------------------------------------------------------------------------------ _computing_data_collection 'CRYSTALCLEAR' _computing_cell_refinement 'CRYSTALCLEAR' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution DirectMethod _computing_structure_refinement 'SHELXL97' _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) Rh(2) 2.5549(8) . . yes Rh(1) S(1) 2.387(2) . . yes Rh(1) S(2) 2.564(9) . . yes Rh(1) C(1) 2.230(7) . . yes Rh(1) C(2) 2.221(7) . . yes Rh(1) C(3) 2.217(9) . . yes Rh(1) C(4) 2.193(7) . . yes Rh(1) C(5) 2.198(6) . . yes Rh(1) C(21) 1.997(9) . . yes Rh(1) C(22) 2.097(10) . . yes Rh(1) C(23) 2.38(3) . . yes Rh(1) C(24) 1.71(4) . . yes Rh(2) S(1) 2.413(2) . . yes Rh(2) S(2) 2.55(1) . . yes Rh(2) C(11) 2.202(8) . . yes Rh(2) C(12) 2.229(8) . . yes Rh(2) C(13) 2.221(7) . . yes Rh(2) C(14) 2.181(10) . . yes Rh(2) C(15) 2.224(9) . . yes Rh(2) C(21) 1.97(1) . . yes Rh(2) C(22) 2.116(8) . . yes Rh(2) C(23) 2.30(3) . . yes Rh(2) C(24) 1.71(4) . . yes Cl(1) C(53) 1.68(2) . . yes Cl(2) C(53) 1.76(2) . . yes S(1) S(2) 2.13(1) . . yes S(1) C(24) 1.52(4) . . yes S(1) C(25) 1.842(9) . . yes S(2) C(21) 1.62(1) . . yes S(2) C(25) 1.77(1) . . yes C(1) C(2) 1.42(1) . . yes C(1) C(5) 1.41(1) . . yes C(1) C(6) 1.51(1) . . yes C(2) C(3) 1.44(1) . . yes C(2) C(7) 1.48(1) . . yes C(3) C(4) 1.43(1) . . yes C(3) C(8) 1.51(2) . . yes C(4) C(5) 1.44(1) . . yes C(4) C(9) 1.50(1) . . yes C(5) C(10) 1.49(1) . . yes C(11) C(12) 1.41(1) . . yes C(11) C(15) 1.42(1) . . yes C(11) C(16) 1.49(1) . . yes C(12) C(13) 1.40(1) . . yes C(12) C(17) 1.50(1) . . yes C(13) C(14) 1.41(1) . . yes C(13) C(18) 1.49(1) . . yes C(14) C(15) 1.42(1) . . yes C(14) C(19) 1.51(2) . . yes C(15) C(20) 1.52(1) . . yes C(21) C(23) 0.98(3) . . yes C(22) C(24) 1.17(4) . . yes C(25) C(26) 1.53(1) . . yes C(26) C(27) 1.35(1) . . yes C(26) C(28) 1.40(1) . 2_565 yes C(27) C(28) 1.40(1) . . yes C(29) C(30) 1.40(1) . . yes C(29) C(34) 1.39(1) . . yes C(29) B(1) 1.64(1) . . yes C(30) C(31) 1.37(1) . . yes C(31) C(32) 1.35(2) . . yes C(32) C(33) 1.39(2) . . yes C(33) C(34) 1.41(2) . . yes C(35) C(36) 1.38(1) . . yes C(35) C(40) 1.37(1) . . yes C(35) B(1) 1.64(1) . . yes C(36) C(37) 1.41(1) . . yes C(37) C(38) 1.35(2) . . yes C(38) C(39) 1.36(2) . . yes C(39) C(40) 1.40(2) . . yes C(41) C(42) 1.40(1) . . yes C(41) C(46) 1.40(1) . . yes C(41) B(1) 1.64(1) . . yes C(42) C(43) 1.39(1) . . yes C(43) C(44) 1.37(1) . . yes C(44) C(45) 1.35(1) . . yes C(45) C(46) 1.39(1) . . yes C(47) C(48) 1.41(1) . . yes C(47) C(52) 1.40(1) . . yes C(47) B(1) 1.63(1) . . yes C(48) C(49) 1.38(2) . . yes C(49) C(50) 1.35(2) . . yes C(50) C(51) 1.36(2) . . yes C(51) C(52) 1.40(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 Rh(2) Rh(1) S(1) 58.33(6) . . . yes Rh(2) Rh(1) S(2) 59.7(2) . . . yes Rh(2) Rh(1) C(1) 135.6(2) . . . yes Rh(2) Rh(1) C(2) 128.7(2) . . . yes Rh(2) Rh(1) C(3) 141.6(2) . . . yes Rh(2) Rh(1) C(4) 161.7(2) . . . yes Rh(2) Rh(1) C(5) 154.5(2) . . . yes Rh(2) Rh(1) C(21) 49.3(3) . . . yes Rh(2) Rh(1) C(22) 53.0(2) . . . yes Rh(2) Rh(1) C(23) 55.6(8) . . . yes Rh(2) Rh(1) C(24) 41(1) . . . yes S(1) Rh(1) S(2) 50.7(3) . . . yes S(1) Rh(1) C(1) 140.3(2) . . . yes S(1) Rh(1) C(2) 172.8(2) . . . yes S(1) Rh(1) C(3) 136.6(2) . . . yes S(1) Rh(1) C(4) 109.1(2) . . . yes S(1) Rh(1) C(5) 111.1(2) . . . yes S(1) Rh(1) C(21) 81.1(3) . . . yes S(1) Rh(1) C(22) 72.9(3) . . . yes S(1) Rh(1) C(23) 102.0(8) . . . yes S(1) Rh(1) C(24) 39(1) . . . yes S(2) Rh(1) C(1) 162.3(3) . . . yes S(2) Rh(1) C(2) 129.6(3) . . . yes S(2) Rh(1) C(3) 100.5(3) . . . yes S(2) Rh(1) C(4) 102.2(3) . . . yes S(2) Rh(1) C(5) 134.6(3) . . . yes S(2) Rh(1) C(21) 39.1(4) . . . yes S(2) Rh(1) C(22) 107.7(3) . . . yes S(2) Rh(1) C(23) 62.9(7) . . . yes S(2) Rh(1) C(24) 78(1) . . . yes C(1) Rh(1) C(2) 37.2(3) . . . yes C(1) Rh(1) C(3) 62.0(3) . . . yes C(1) Rh(1) C(4) 62.7(3) . . . yes C(1) Rh(1) C(5) 37.1(3) . . . yes C(1) Rh(1) C(21) 138.2(4) . . . yes C(1) Rh(1) C(22) 90.0(3) . . . yes C(1) Rh(1) C(23) 115.5(8) . . . yes C(1) Rh(1) C(24) 118(1) . . . yes C(2) Rh(1) C(3) 37.8(3) . . . yes C(2) Rh(1) C(4) 63.8(3) . . . yes C(2) Rh(1) C(5) 63.2(3) . . . yes C(2) Rh(1) C(21) 102.8(4) . . . yes C(2) Rh(1) C(22) 111.9(3) . . . yes C(2) Rh(1) C(23) 83.0(8) . . . yes C(2) Rh(1) C(24) 145(1) . . . yes C(3) Rh(1) C(4) 37.9(3) . . . yes C(3) Rh(1) C(5) 63.1(3) . . . yes C(3) Rh(1) C(21) 93.8(4) . . . yes C(3) Rh(1) C(22) 149.3(3) . . . yes C(3) Rh(1) C(23) 86.4(8) . . . yes C(3) Rh(1) C(24) 175(1) . . . yes C(4) Rh(1) C(5) 38.3(3) . . . yes C(4) Rh(1) C(21) 119.2(4) . . . yes C(4) Rh(1) C(22) 140.3(3) . . . yes C(4) Rh(1) C(23) 121.2(8) . . . yes C(4) Rh(1) C(24) 137(1) . . . yes C(5) Rh(1) C(21) 156.1(4) . . . yes C(5) Rh(1) C(22) 102.7(3) . . . yes C(5) Rh(1) C(23) 145.5(8) . . . yes C(5) Rh(1) C(24) 114(1) . . . yes C(21) Rh(1) C(22) 100.5(4) . . . yes C(21) Rh(1) C(23) 23.9(8) . . . yes C(21) Rh(1) C(24) 88(1) . . . yes C(22) Rh(1) C(23) 95.8(8) . . . yes C(22) Rh(1) C(24) 33(1) . . . yes C(23) Rh(1) C(24) 97(1) . . . yes Rh(1) Rh(2) S(1) 57.36(6) . . . yes Rh(1) Rh(2) S(2) 60.3(2) . . . yes Rh(1) Rh(2) C(11) 127.2(2) . . . yes Rh(1) Rh(2) C(12) 139.5(2) . . . yes Rh(1) Rh(2) C(13) 161.2(2) . . . yes Rh(1) Rh(2) C(14) 157.9(2) . . . yes Rh(1) Rh(2) C(15) 136.0(2) . . . yes Rh(1) Rh(2) C(21) 50.4(3) . . . yes Rh(1) Rh(2) C(22) 52.3(3) . . . yes Rh(1) Rh(2) C(23) 58.3(7) . . . yes Rh(1) Rh(2) C(24) 41(1) . . . yes S(1) Rh(2) S(2) 50.7(3) . . . yes S(1) Rh(2) C(11) 170.0(2) . . . yes S(1) Rh(2) C(12) 147.0(2) . . . yes S(1) Rh(2) C(13) 116.0(2) . . . yes S(1) Rh(2) C(14) 109.4(2) . . . yes S(1) Rh(2) C(15) 132.6(3) . . . yes S(1) Rh(2) C(21) 81.0(3) . . . yes S(1) Rh(2) C(22) 72.1(3) . . . yes S(1) Rh(2) C(23) 103.4(8) . . . yes S(1) Rh(2) C(24) 38(1) . . . yes S(2) Rh(2) C(11) 138.8(3) . . . yes S(2) Rh(2) C(12) 107.1(3) . . . yes S(2) Rh(2) C(13) 101.4(3) . . . yes S(2) Rh(2) C(14) 127.7(3) . . . yes S(2) Rh(2) C(15) 163.6(3) . . . yes S(2) Rh(2) C(21) 39.4(4) . . . yes S(2) Rh(2) C(22) 107.7(3) . . . yes S(2) Rh(2) C(23) 64.1(8) . . . yes S(2) Rh(2) C(24) 78(1) . . . yes C(11) Rh(2) C(12) 37.2(3) . . . yes C(11) Rh(2) C(13) 62.7(3) . . . yes C(11) Rh(2) C(14) 63.1(3) . . . yes C(11) Rh(2) C(15) 37.5(4) . . . yes C(11) Rh(2) C(21) 108.8(4) . . . yes C(11) Rh(2) C(22) 103.3(3) . . . yes C(11) Rh(2) C(23) 85.8(8) . . . yes C(11) Rh(2) C(24) 136(1) . . . yes C(12) Rh(2) C(13) 36.7(3) . . . yes C(12) Rh(2) C(14) 61.7(3) . . . yes C(12) Rh(2) C(15) 61.5(3) . . . yes C(12) Rh(2) C(21) 94.2(4) . . . yes C(12) Rh(2) C(22) 140.5(3) . . . yes C(12) Rh(2) C(23) 81.3(8) . . . yes C(12) Rh(2) C(24) 173(1) . . . yes C(13) Rh(2) C(14) 37.3(3) . . . yes C(13) Rh(2) C(15) 62.3(3) . . . yes C(13) Rh(2) C(21) 113.2(3) . . . yes C(13) Rh(2) C(22) 145.7(3) . . . yes C(13) Rh(2) C(23) 111.5(7) . . . yes C(13) Rh(2) C(24) 145(1) . . . yes C(14) Rh(2) C(15) 37.7(3) . . . yes C(14) Rh(2) C(21) 150.4(4) . . . yes C(14) Rh(2) C(22) 108.6(4) . . . yes C(14) Rh(2) C(23) 142.8(8) . . . yes C(14) Rh(2) C(24) 116(1) . . . yes C(15) Rh(2) C(21) 145.9(4) . . . yes C(15) Rh(2) C(22) 87.3(3) . . . yes C(15) Rh(2) C(23) 121.7(8) . . . yes C(15) Rh(2) C(24) 113(1) . . . yes C(21) Rh(2) C(22) 100.9(4) . . . yes C(21) Rh(2) C(23) 24.9(8) . . . yes C(21) Rh(2) C(24) 89(1) . . . yes C(22) Rh(2) C(23) 97.5(7) . . . yes C(22) Rh(2) C(24) 33(1) . . . yes C(23) Rh(2) C(24) 99(1) . . . yes Rh(1) S(1) Rh(2) 64.31(6) . . . yes Rh(1) S(1) S(2) 68.9(3) . . . yes Rh(1) S(1) C(24) 45(1) . . . yes Rh(1) S(1) C(25) 109.6(3) . . . yes Rh(2) S(1) S(2) 67.9(3) . . . yes Rh(2) S(1) C(24) 44(1) . . . yes Rh(2) S(1) C(25) 114.7(3) . . . yes S(2) S(1) C(24) 97(1) . . . yes S(2) S(1) C(25) 52.5(4) . . . yes C(24) S(1) C(25) 149(1) . . . yes Rh(1) S(2) Rh(2) 60.0(2) . . . yes Rh(1) S(2) S(1) 60.3(2) . . . yes Rh(1) S(2) C(21) 51.2(4) . . . yes Rh(1) S(2) C(25) 104.8(5) . . . yes Rh(2) S(2) S(1) 61.4(3) . . . yes Rh(2) S(2) C(21) 50.5(5) . . . yes Rh(2) S(2) C(25) 111.4(6) . . . yes S(1) S(2) C(21) 99.0(6) . . . yes S(1) S(2) C(25) 55.5(4) . . . yes C(21) S(2) C(25) 153.7(8) . . . yes Rh(1) C(1) C(2) 71.0(4) . . . yes Rh(1) C(1) C(5) 70.2(4) . . . yes Rh(1) C(1) C(6) 127.5(6) . . . yes C(2) C(1) C(5) 109.8(7) . . . yes C(2) C(1) C(6) 124.8(7) . . . yes C(5) C(1) C(6) 125.3(7) . . . yes Rh(1) C(2) C(1) 71.8(4) . . . yes Rh(1) C(2) C(3) 71.0(4) . . . yes Rh(1) C(2) C(7) 124.7(6) . . . yes C(1) C(2) C(3) 106.5(7) . . . yes C(1) C(2) C(7) 125.1(8) . . . yes C(3) C(2) C(7) 128.3(8) . . . yes Rh(1) C(3) C(2) 71.2(5) . . . yes Rh(1) C(3) C(4) 70.1(5) . . . yes Rh(1) C(3) C(8) 127.3(6) . . . yes C(2) C(3) C(4) 108.6(7) . . . yes C(2) C(3) C(8) 126.0(8) . . . yes C(4) C(3) C(8) 125.3(8) . . . yes Rh(1) C(4) C(3) 72.0(5) . . . yes Rh(1) C(4) C(5) 71.1(4) . . . yes Rh(1) C(4) C(9) 125.0(5) . . . yes C(3) C(4) C(5) 107.1(6) . . . yes C(3) C(4) C(9) 126.6(7) . . . yes C(5) C(4) C(9) 126.2(7) . . . yes Rh(1) C(5) C(1) 72.7(4) . . . yes Rh(1) C(5) C(4) 70.7(4) . . . yes Rh(1) C(5) C(10) 127.3(6) . . . yes C(1) C(5) C(4) 107.8(6) . . . yes C(1) C(5) C(10) 127.2(7) . . . yes C(4) C(5) C(10) 124.7(7) . . . yes Rh(2) C(11) C(12) 72.5(5) . . . yes Rh(2) C(11) C(15) 72.1(5) . . . yes Rh(2) C(11) C(16) 126.3(7) . . . yes C(12) C(11) C(15) 106.9(7) . . . yes C(12) C(11) C(16) 126.7(9) . . . yes C(15) C(11) C(16) 125.9(8) . . . yes Rh(2) C(12) C(11) 70.4(4) . . . yes Rh(2) C(12) C(13) 71.3(4) . . . yes Rh(2) C(12) C(17) 128.0(7) . . . yes C(11) C(12) C(13) 109.7(7) . . . yes C(11) C(12) C(17) 124.8(8) . . . yes C(13) C(12) C(17) 125.3(7) . . . yes Rh(2) C(13) C(12) 72.0(4) . . . yes Rh(2) C(13) C(14) 69.8(5) . . . yes Rh(2) C(13) C(18) 127.2(6) . . . yes C(12) C(13) C(14) 107.2(7) . . . yes C(12) C(13) C(18) 126.6(8) . . . yes C(14) C(13) C(18) 126.1(8) . . . yes Rh(2) C(14) C(13) 72.9(5) . . . yes Rh(2) C(14) C(15) 72.8(5) . . . yes Rh(2) C(14) C(19) 125.1(7) . . . yes C(13) C(14) C(15) 108.6(8) . . . yes C(13) C(14) C(19) 124.7(8) . . . yes C(15) C(14) C(19) 126.3(10) . . . yes Rh(2) C(15) C(11) 70.4(5) . . . yes Rh(2) C(15) C(14) 69.5(6) . . . yes Rh(2) C(15) C(20) 126.7(8) . . . yes C(11) C(15) C(14) 107.4(8) . . . yes C(11) C(15) C(20) 125.8(10) . . . yes C(14) C(15) C(20) 126(1) . . . yes Rh(1) C(21) Rh(2) 80.3(4) . . . yes Rh(1) C(21) S(2) 89.8(6) . . . yes Rh(1) C(21) C(23) 100(1) . . . yes Rh(2) C(21) S(2) 90.1(6) . . . yes Rh(2) C(21) C(23) 97(2) . . . yes S(2) C(21) C(23) 168(1) . . . yes Rh(1) C(22) Rh(2) 74.7(3) . . . yes Rh(1) C(22) C(24) 54(2) . . . yes Rh(2) C(22) C(24) 53(1) . . . yes Rh(1) C(23) Rh(2) 66.1(9) . . . yes Rh(1) C(23) C(21) 55(1) . . . yes Rh(2) C(23) C(21) 57(1) . . . yes Rh(1) C(24) Rh(2) 96(2) . . . yes Rh(1) C(24) S(1) 94(2) . . . yes Rh(1) C(24) C(22) 91(2) . . . yes Rh(2) C(24) S(1) 96(1) . . . yes Rh(2) C(24) C(22) 92(2) . . . yes S(1) C(24) C(22) 167(3) . . . yes S(1) C(25) S(2) 72.1(5) . . . yes S(1) C(25) C(26) 110.8(6) . . . yes S(2) C(25) C(26) 111.4(6) . . . yes C(25) C(26) C(27) 121.2(8) . . . yes C(25) C(26) C(28) 120.3(7) . . 2_565 yes C(27) C(26) C(28) 118.5(7) . . 2_565 yes C(26) C(27) C(28) 122.9(9) . . . yes C(26) C(28) C(27) 118.6(7) 2_565 . . yes C(30) C(29) C(34) 114.6(8) . . . yes C(30) C(29) B(1) 121.5(7) . . . yes C(34) C(29) B(1) 123.6(8) . . . yes C(29) C(30) C(31) 124.0(10) . . . yes C(30) C(31) C(32) 120(1) . . . yes C(31) C(32) C(33) 119(1) . . . yes C(32) C(33) C(34) 119(1) . . . yes C(29) C(34) C(33) 122(1) . . . yes C(36) C(35) C(40) 115.1(8) . . . yes C(36) C(35) B(1) 124.3(7) . . . yes C(40) C(35) B(1) 120.4(8) . . . yes C(35) C(36) C(37) 121.4(9) . . . yes C(36) C(37) C(38) 121(1) . . . yes C(37) C(38) C(39) 119(1) . . . yes C(38) C(39) C(40) 118(1) . . . yes C(35) C(40) C(39) 124.1(10) . . . yes C(42) C(41) C(46) 114.7(6) . . . yes C(42) C(41) B(1) 124.7(7) . . . yes C(46) C(41) B(1) 120.4(6) . . . yes C(41) C(42) C(43) 122.9(8) . . . yes C(42) C(43) C(44) 119.1(8) . . . yes C(43) C(44) C(45) 120.6(8) . . . yes C(44) C(45) C(46) 120.1(9) . . . yes C(41) C(46) C(45) 122.5(7) . . . yes C(48) C(47) C(52) 114.2(8) . . . yes C(48) C(47) B(1) 122.4(8) . . . yes C(52) C(47) B(1) 123.2(6) . . . yes C(47) C(48) C(49) 121.8(9) . . . yes C(48) C(49) C(50) 121.9(10) . . . yes C(49) C(50) C(51) 119(1) . . . yes C(50) C(51) C(52) 119(1) . . . yes C(47) C(52) C(51) 123.1(8) . . . yes Cl(1) C(53) Cl(2) 114.4(10) . . . yes C(29) B(1) C(35) 113.2(7) . . . yes C(29) B(1) C(41) 104.2(6) . . . yes C(29) B(1) C(47) 113.5(6) . . . yes C(35) B(1) C(41) 112.8(6) . . . yes C(35) B(1) C(47) 102.8(6) . . . yes C(41) B(1) C(47) 110.6(7) . . . 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) Rh(2) S(1) S(2) 76.4(3) . . . . yes Rh(1) Rh(2) S(1) C(24) -51(2) . . . . yes Rh(1) Rh(2) S(1) C(25) 100.9(3) . . . . yes Rh(1) Rh(2) S(2) S(1) -70.4(2) . . . . yes Rh(1) Rh(2) S(2) C(21) 62.5(5) . . . . yes Rh(1) Rh(2) S(2) C(25) -95.2(5) . . . . yes Rh(1) Rh(2) C(11) C(12) -125.4(4) . . . . yes Rh(1) Rh(2) C(11) C(15) 119.6(4) . . . . yes Rh(1) Rh(2) C(11) C(16) -2.3(10) . . . . yes Rh(1) Rh(2) C(12) C(11) 89.8(6) . . . . yes Rh(1) Rh(2) C(12) C(13) -150.2(4) . . . . yes Rh(1) Rh(2) C(12) C(17) -29.6(9) . . . . yes Rh(1) Rh(2) C(13) C(12) 90.4(8) . . . . yes Rh(1) Rh(2) C(13) C(14) -152.8(6) . . . . yes Rh(1) Rh(2) C(13) C(18) -32(1) . . . . yes Rh(1) Rh(2) C(14) C(13) 156.9(5) . . . . yes Rh(1) Rh(2) C(14) C(15) -86.7(8) . . . . yes Rh(1) Rh(2) C(14) C(19) 36(1) . . . . yes Rh(1) Rh(2) C(15) C(11) -94.6(5) . . . . yes Rh(1) Rh(2) C(15) C(14) 147.3(4) . . . . yes Rh(1) Rh(2) C(15) C(20) 26(1) . . . . yes Rh(1) Rh(2) C(21) S(2) -89.8(5) . . . . yes Rh(1) Rh(2) C(21) C(23) 99(1) . . . . yes Rh(1) Rh(2) C(22) C(24) 57(2) . . . . yes Rh(1) Rh(2) C(23) C(21) -63(1) . . . . yes Rh(1) Rh(2) C(24) S(1) 95(2) . . . . yes Rh(1) Rh(2) C(24) C(22) -92(2) . . . . yes Rh(1) S(1) Rh(2) S(2) -76.4(3) . . . . yes Rh(1) S(1) Rh(2) C(11) 120(1) . . . . yes Rh(1) S(1) Rh(2) C(12) -132.2(4) . . . . yes Rh(1) S(1) Rh(2) C(13) -159.8(3) . . . . yes Rh(1) S(1) Rh(2) C(14) 160.3(3) . . . . yes Rh(1) S(1) Rh(2) C(15) 124.9(3) . . . . yes Rh(1) S(1) Rh(2) C(21) -48.3(3) . . . . yes Rh(1) S(1) Rh(2) C(22) 56.3(3) . . . . yes Rh(1) S(1) Rh(2) C(23) -37.4(7) . . . . yes Rh(1) S(1) Rh(2) C(24) 51(2) . . . . yes Rh(1) S(1) S(2) Rh(2) 69.8(1) . . . . yes Rh(1) S(1) S(2) C(21) 34.9(5) . . . . yes Rh(1) S(1) S(2) C(25) -138.5(4) . . . . yes Rh(1) S(1) C(24) Rh(2) -97(2) . . . . yes Rh(1) S(1) C(24) C(22) 123(17) . . . . yes Rh(1) S(1) C(25) S(2) 41.0(4) . . . . yes Rh(1) S(1) C(25) C(26) 147.7(5) . . . . yes Rh(1) S(2) Rh(2) S(1) 70.4(2) . . . . yes Rh(1) S(2) Rh(2) C(11) -113.9(4) . . . . yes Rh(1) S(2) Rh(2) C(12) -137.8(2) . . . . yes Rh(1) S(2) Rh(2) C(13) -175.2(2) . . . . yes Rh(1) S(2) Rh(2) C(14) 155.2(3) . . . . yes Rh(1) S(2) Rh(2) C(15) 178(1) . . . . yes Rh(1) S(2) Rh(2) C(21) -62.5(5) . . . . yes Rh(1) S(2) Rh(2) C(22) 23.1(4) . . . . yes Rh(1) S(2) Rh(2) C(23) -66.7(8) . . . . yes Rh(1) S(2) Rh(2) C(24) 40(1) . . . . yes Rh(1) S(2) S(1) Rh(2) -69.8(1) . . . . yes Rh(1) S(2) S(1) C(24) -35(1) . . . . yes Rh(1) S(2) S(1) C(25) 138.5(4) . . . . yes Rh(1) S(2) C(21) Rh(2) 80.3(4) . . . . yes Rh(1) S(2) C(21) C(23) -150(10) . . . . yes Rh(1) S(2) C(25) S(1) -36.5(4) . . . . yes Rh(1) S(2) C(25) C(26) -142.4(6) . . . . yes Rh(1) C(1) C(2) C(3) 62.9(5) . . . . yes Rh(1) C(1) C(2) C(7) -120.1(8) . . . . yes Rh(1) C(1) C(5) C(4) -62.3(5) . . . . yes Rh(1) C(1) C(5) C(10) 124.1(9) . . . . yes Rh(1) C(2) C(1) C(5) -59.7(5) . . . . yes Rh(1) C(2) C(1) C(6) 123.1(8) . . . . yes Rh(1) C(2) C(3) C(4) 60.4(5) . . . . yes Rh(1) C(2) C(3) C(8) -122.9(9) . . . . yes Rh(1) C(3) C(2) C(1) -63.4(5) . . . . yes Rh(1) C(3) C(2) C(7) 119.7(8) . . . . yes Rh(1) C(3) C(4) C(5) 62.8(5) . . . . yes Rh(1) C(3) C(4) C(9) -120.6(8) . . . . yes Rh(1) C(4) C(3) C(2) -61.1(5) . . . . yes Rh(1) C(4) C(3) C(8) 122.2(9) . . . . yes Rh(1) C(4) C(5) C(1) 63.6(5) . . . . yes Rh(1) C(4) C(5) C(10) -122.6(8) . . . . yes Rh(1) C(5) C(1) C(2) 60.2(5) . . . . yes Rh(1) C(5) C(1) C(6) -122.6(8) . . . . yes Rh(1) C(5) C(4) C(3) -63.4(5) . . . . yes Rh(1) C(5) C(4) C(9) 120.0(8) . . . . yes Rh(1) C(21) Rh(2) S(1) 54.7(2) . . . . yes Rh(1) C(21) Rh(2) S(2) 89.8(5) . . . . yes Rh(1) C(21) Rh(2) C(11) -123.2(3) . . . . yes Rh(1) C(21) Rh(2) C(12) -158.2(3) . . . . yes Rh(1) C(21) Rh(2) C(13) 169.2(3) . . . . yes Rh(1) C(21) Rh(2) C(14) 168.4(6) . . . . yes Rh(1) C(21) Rh(2) C(15) -116.4(5) . . . . yes Rh(1) C(21) Rh(2) C(22) -15.0(4) . . . . yes Rh(1) C(21) Rh(2) C(23) -99(1) . . . . yes Rh(1) C(21) Rh(2) C(24) 16(1) . . . . yes Rh(1) C(21) S(2) Rh(2) -80.3(4) . . . . yes Rh(1) C(21) S(2) S(1) -39.6(5) . . . . yes Rh(1) C(21) S(2) C(25) -27(1) . . . . yes Rh(1) C(21) C(23) Rh(2) 81.4(6) . . . . yes Rh(1) C(22) Rh(2) S(1) -62.2(2) . . . . yes Rh(1) C(22) Rh(2) S(2) -25.5(4) . . . . yes Rh(1) C(22) Rh(2) C(11) 127.0(3) . . . . yes Rh(1) C(22) Rh(2) C(12) 125.0(4) . . . . yes Rh(1) C(22) Rh(2) C(13) -172.3(4) . . . . yes Rh(1) C(22) Rh(2) C(14) -167.2(3) . . . . yes Rh(1) C(22) Rh(2) C(15) 161.2(4) . . . . yes Rh(1) C(22) Rh(2) C(21) 14.5(4) . . . . yes Rh(1) C(22) Rh(2) C(23) 39.6(8) . . . . yes Rh(1) C(22) Rh(2) C(24) -57(2) . . . . yes Rh(1) C(22) C(24) Rh(2) 96(2) . . . . yes Rh(1) C(22) C(24) S(1) -123(17) . . . . yes Rh(1) C(23) Rh(2) S(1) 36.9(6) . . . . yes Rh(1) C(23) Rh(2) S(2) 69.7(5) . . . . yes Rh(1) C(23) Rh(2) C(11) -139.3(5) . . . . yes Rh(1) C(23) Rh(2) C(12) -176.4(6) . . . . yes Rh(1) C(23) Rh(2) C(13) 162.3(3) . . . . yes Rh(1) C(23) Rh(2) C(14) -171.4(6) . . . . yes Rh(1) C(23) Rh(2) C(15) -127.8(5) . . . . yes Rh(1) C(23) Rh(2) C(21) 63(1) . . . . yes Rh(1) C(23) Rh(2) C(22) -36.3(6) . . . . yes Rh(1) C(23) Rh(2) C(24) -2(1) . . . . yes Rh(1) C(23) C(21) Rh(2) -81.4(6) . . . . yes Rh(1) C(23) C(21) S(2) 149(10) . . . . yes Rh(1) C(24) Rh(2) S(1) -95(2) . . . . yes Rh(1) C(24) Rh(2) S(2) -57(1) . . . . yes Rh(1) C(24) Rh(2) C(11) 97(2) . . . . yes Rh(1) C(24) Rh(2) C(12) 104(13) . . . . yes Rh(1) C(24) Rh(2) C(13) -151(1) . . . . yes Rh(1) C(24) Rh(2) C(14) 175.8(8) . . . . yes Rh(1) C(24) Rh(2) C(15) 134(1) . . . . yes Rh(1) C(24) Rh(2) C(21) -19(1) . . . . yes Rh(1) C(24) Rh(2) C(22) 92(2) . . . . yes Rh(1) C(24) Rh(2) C(23) 3(1) . . . . yes Rh(1) C(24) S(1) Rh(2) 97(2) . . . . yes Rh(1) C(24) S(1) S(2) 49(1) . . . . yes Rh(1) C(24) S(1) C(25) 41(3) . . . . yes Rh(1) C(24) C(22) Rh(2) -96(2) . . . . yes Rh(2) Rh(1) S(1) S(2) -74.9(3) . . . . yes Rh(2) Rh(1) S(1) C(24) 50(1) . . . . yes Rh(2) Rh(1) S(1) C(25) -108.7(3) . . . . yes Rh(2) Rh(1) S(2) S(1) 72.1(2) . . . . yes Rh(2) Rh(1) S(2) C(21) -61.5(5) . . . . yes Rh(2) Rh(1) S(2) C(25) 106.4(6) . . . . yes Rh(2) Rh(1) C(1) C(2) 97.6(5) . . . . yes Rh(2) Rh(1) C(1) C(5) -142.0(4) . . . . yes Rh(2) Rh(1) C(1) C(6) -22.1(9) . . . . yes Rh(2) Rh(1) C(2) C(1) -117.3(4) . . . . yes Rh(2) Rh(1) C(2) C(3) 127.2(4) . . . . yes Rh(2) Rh(1) C(2) C(7) 3.2(9) . . . . yes Rh(2) Rh(1) C(3) C(2) -91.1(4) . . . . yes Rh(2) Rh(1) C(3) C(4) 150.1(3) . . . . yes Rh(2) Rh(1) C(3) C(8) 30(1) . . . . yes Rh(2) Rh(1) C(4) C(3) -100.2(7) . . . . yes Rh(2) Rh(1) C(4) C(5) 143.9(5) . . . . yes Rh(2) Rh(1) C(4) C(9) 22(1) . . . . yes Rh(2) Rh(1) C(5) C(1) 88.9(6) . . . . yes Rh(2) Rh(1) C(5) C(4) -154.4(4) . . . . yes Rh(2) Rh(1) C(5) C(10) -35.0(9) . . . . yes Rh(2) Rh(1) C(21) S(2) 90.2(6) . . . . yes Rh(2) Rh(1) C(21) C(23) -95(2) . . . . yes Rh(2) Rh(1) C(22) C(24) -56(2) . . . . yes Rh(2) Rh(1) C(23) C(21) 66(1) . . . . yes Rh(2) Rh(1) C(24) S(1) -97(2) . . . . yes Rh(2) Rh(1) C(24) C(22) 93(2) . . . . yes Rh(2) S(1) Rh(1) S(2) 74.9(3) . . . . yes Rh(2) S(1) Rh(1) C(1) -124.9(3) . . . . yes Rh(2) S(1) Rh(1) C(2) 170(1) . . . . yes Rh(2) S(1) Rh(1) C(3) 133.4(3) . . . . yes Rh(2) S(1) Rh(1) C(4) 165.2(2) . . . . yes Rh(2) S(1) Rh(1) C(5) -154.0(2) . . . . yes Rh(2) S(1) Rh(1) C(21) 47.3(3) . . . . yes Rh(2) S(1) Rh(1) C(22) -56.6(3) . . . . yes Rh(2) S(1) Rh(1) C(23) 35.8(8) . . . . yes Rh(2) S(1) Rh(1) C(24) -50(1) . . . . yes Rh(2) S(1) S(2) C(21) -35.0(5) . . . . yes Rh(2) S(1) S(2) C(25) 151.6(4) . . . . yes Rh(2) S(1) C(24) C(22) -139(18) . . . . yes Rh(2) S(1) C(25) S(2) -29.0(4) . . . . yes Rh(2) S(1) C(25) C(26) 77.7(6) . . . . yes Rh(2) S(2) Rh(1) S(1) -72.1(2) . . . . yes Rh(2) S(2) Rh(1) C(1) 153.1(9) . . . . yes Rh(2) S(2) Rh(1) C(2) 117.2(3) . . . . yes Rh(2) S(2) Rh(1) C(3) 144.5(3) . . . . yes Rh(2) S(2) Rh(1) C(4) -176.9(2) . . . . yes Rh(2) S(2) Rh(1) C(5) -153.2(3) . . . . yes Rh(2) S(2) Rh(1) C(21) 61.5(5) . . . . yes Rh(2) S(2) Rh(1) C(22) -23.3(4) . . . . yes Rh(2) S(2) Rh(1) C(23) 64.1(9) . . . . yes Rh(2) S(2) Rh(1) C(24) -40(1) . . . . yes Rh(2) S(2) S(1) C(24) 33(1) . . . . yes Rh(2) S(2) S(1) C(25) -151.6(4) . . . . yes Rh(2) S(2) C(21) C(23) 129(10) . . . . yes Rh(2) S(2) C(25) S(1) 26.6(4) . . . . yes Rh(2) S(2) C(25) C(26) -79.3(7) . . . . yes Rh(2) C(11) C(12) C(13) -60.7(6) . . . . yes Rh(2) C(11) C(12) C(17) 123.3(9) . . . . yes Rh(2) C(11) C(15) C(14) 59.9(6) . . . . yes Rh(2) C(11) C(15) C(20) -121(1) . . . . yes Rh(2) C(12) C(11) C(15) 64.4(6) . . . . yes Rh(2) C(12) C(11) C(16) -122.6(10) . . . . yes Rh(2) C(12) C(13) C(14) -61.3(6) . . . . yes Rh(2) C(12) C(13) C(18) 123.4(9) . . . . yes Rh(2) C(13) C(12) C(11) 60.1(6) . . . . yes Rh(2) C(13) C(12) C(17) -123.9(9) . . . . yes Rh(2) C(13) C(14) C(15) -64.5(6) . . . . yes Rh(2) C(13) C(14) C(19) 121.3(10) . . . . yes Rh(2) C(14) C(13) C(12) 62.7(6) . . . . yes Rh(2) C(14) C(13) C(18) -122.0(9) . . . . yes Rh(2) C(14) C(15) C(11) -60.5(6) . . . . yes Rh(2) C(14) C(15) C(20) 121(1) . . . . yes Rh(2) C(15) C(11) C(12) -64.6(6) . . . . yes Rh(2) C(15) C(11) C(16) 122.3(9) . . . . yes Rh(2) C(15) C(14) C(13) 64.6(6) . . . . yes Rh(2) C(15) C(14) C(19) -121.3(10) . . . . yes Rh(2) C(21) Rh(1) S(1) -55.6(2) . . . . yes Rh(2) C(21) Rh(1) S(2) -90.2(6) . . . . yes Rh(2) C(21) Rh(1) C(1) 117.0(5) . . . . yes Rh(2) C(21) Rh(1) C(2) 130.6(3) . . . . yes Rh(2) C(21) Rh(1) C(3) 167.8(3) . . . . yes Rh(2) C(21) Rh(1) C(4) -162.5(2) . . . . yes Rh(2) C(21) Rh(1) C(5) -178.5(6) . . . . yes Rh(2) C(21) Rh(1) C(22) 15.1(4) . . . . yes Rh(2) C(21) Rh(1) C(23) 95(2) . . . . yes Rh(2) C(21) Rh(1) C(24) -16(1) . . . . yes Rh(2) C(21) S(2) S(1) 40.7(4) . . . . yes Rh(2) C(21) S(2) C(25) 52(1) . . . . yes Rh(2) C(22) Rh(1) S(1) 62.9(2) . . . . yes Rh(2) C(22) Rh(1) S(2) 25.4(4) . . . . yes Rh(2) C(22) Rh(1) C(1) -153.6(3) . . . . yes Rh(2) C(22) Rh(1) C(2) -122.8(2) . . . . yes Rh(2) C(22) Rh(1) C(3) -130.7(5) . . . . yes Rh(2) C(22) Rh(1) C(4) 162.3(3) . . . . yes Rh(2) C(22) Rh(1) C(5) 171.3(2) . . . . yes Rh(2) C(22) Rh(1) C(21) -14.3(4) . . . . yes Rh(2) C(22) Rh(1) C(23) -38.0(8) . . . . yes Rh(2) C(22) Rh(1) C(24) 56(2) . . . . yes Rh(2) C(22) C(24) S(1) 139(18) . . . . yes Rh(2) C(23) Rh(1) S(1) -37.2(6) . . . . yes Rh(2) C(23) Rh(1) S(2) -70.4(6) . . . . yes Rh(2) C(23) Rh(1) C(1) 129.3(5) . . . . yes Rh(2) C(23) Rh(1) C(2) 148.0(6) . . . . yes Rh(2) C(23) Rh(1) C(3) -174.1(6) . . . . yes Rh(2) C(23) Rh(1) C(4) -158.5(3) . . . . yes Rh(2) C(23) Rh(1) C(5) 159.2(7) . . . . yes Rh(2) C(23) Rh(1) C(21) -66(1) . . . . yes Rh(2) C(23) Rh(1) C(22) 36.6(6) . . . . yes Rh(2) C(23) Rh(1) C(24) 2(1) . . . . yes Rh(2) C(23) C(21) S(2) -128(10) . . . . yes Rh(2) C(24) Rh(1) S(1) 97(2) . . . . yes Rh(2) C(24) Rh(1) S(2) 57(1) . . . . yes Rh(2) C(24) Rh(1) C(1) -127(1) . . . . yes Rh(2) C(24) Rh(1) C(2) -91(2) . . . . yes Rh(2) C(24) Rh(1) C(3) 134(13) . . . . yes Rh(2) C(24) Rh(1) C(4) 152.5(7) . . . . yes Rh(2) C(24) Rh(1) C(5) -169.0(9) . . . . yes Rh(2) C(24) Rh(1) C(21) 18(1) . . . . yes Rh(2) C(24) Rh(1) C(22) -93(2) . . . . yes Rh(2) C(24) Rh(1) C(23) -3(1) . . . . yes Rh(2) C(24) S(1) S(2) -47(1) . . . . yes Rh(2) C(24) S(1) C(25) -56(3) . . . . yes S(1) Rh(1) Rh(2) S(2) 59.9(3) . . . . yes S(1) Rh(1) Rh(2) C(11) -169.1(3) . . . . yes S(1) Rh(1) Rh(2) C(12) 141.5(3) . . . . yes S(1) Rh(1) Rh(2) C(13) 74.6(7) . . . . yes S(1) Rh(1) Rh(2) C(14) -57.9(6) . . . . yes S(1) Rh(1) Rh(2) C(15) -119.5(4) . . . . yes S(1) Rh(1) Rh(2) C(21) 106.8(4) . . . . yes S(1) Rh(1) Rh(2) C(22) -91.9(3) . . . . yes S(1) Rh(1) Rh(2) C(23) 136.0(8) . . . . yes S(1) Rh(1) Rh(2) C(24) -47(1) . . . . yes S(1) Rh(1) S(2) C(21) -133.6(7) . . . . yes S(1) Rh(1) S(2) C(25) 34.3(4) . . . . yes S(1) Rh(1) C(1) C(2) -169.2(4) . . . . yes S(1) Rh(1) C(1) C(5) -48.9(6) . . . . yes S(1) Rh(1) C(1) C(6) 71.0(8) . . . . yes S(1) Rh(1) C(2) C(1) 73(1) . . . . yes S(1) Rh(1) C(2) C(3) -42(1) . . . . yes S(1) Rh(1) C(2) C(7) -165(1) . . . . yes S(1) Rh(1) C(3) C(2) 173.0(3) . . . . yes S(1) Rh(1) C(3) C(4) 54.2(5) . . . . yes S(1) Rh(1) C(3) C(8) -65.6(10) . . . . yes S(1) Rh(1) C(4) C(3) -143.9(4) . . . . yes S(1) Rh(1) C(4) C(5) 100.1(4) . . . . yes S(1) Rh(1) C(4) C(9) -21.4(7) . . . . yes S(1) Rh(1) C(5) C(1) 148.9(4) . . . . yes S(1) Rh(1) C(5) C(4) -94.4(4) . . . . yes S(1) Rh(1) C(5) C(10) 25.0(7) . . . . yes S(1) Rh(1) C(21) S(2) 34.6(5) . . . . yes S(1) Rh(1) C(21) C(23) -151(2) . . . . yes S(1) Rh(1) C(22) C(24) 6(2) . . . . yes S(1) Rh(1) C(23) C(21) 29(2) . . . . yes S(1) Rh(1) C(24) C(22) -169(3) . . . . yes S(1) Rh(2) Rh(1) S(2) -59.9(3) . . . . yes S(1) Rh(2) Rh(1) C(1) 131.4(3) . . . . yes S(1) Rh(2) Rh(1) C(2) -178.4(3) . . . . yes S(1) Rh(2) Rh(1) C(3) -126.6(4) . . . . yes S(1) Rh(2) Rh(1) C(4) -50.1(7) . . . . yes S(1) Rh(2) Rh(1) C(5) 71.8(4) . . . . yes S(1) Rh(2) Rh(1) C(21) -106.8(4) . . . . yes S(1) Rh(2) Rh(1) C(22) 91.9(3) . . . . yes S(1) Rh(2) Rh(1) C(23) -136.0(8) . . . . yes S(1) Rh(2) Rh(1) C(24) 47(1) . . . . yes S(1) Rh(2) S(2) C(21) 132.8(5) . . . . yes S(1) Rh(2) S(2) C(25) -24.8(4) . . . . yes S(1) Rh(2) C(11) C(12) 120(1) . . . . yes S(1) Rh(2) C(11) C(15) 5(1) . . . . yes S(1) Rh(2) C(11) C(16) -116(1) . . . . yes S(1) Rh(2) C(12) C(11) -164.1(4) . . . . yes S(1) Rh(2) C(12) C(13) -44.2(7) . . . . yes S(1) Rh(2) C(12) C(17) 76.5(9) . . . . yes S(1) Rh(2) C(13) C(12) 155.0(4) . . . . yes S(1) Rh(2) C(13) C(14) -88.2(5) . . . . yes S(1) Rh(2) C(13) C(18) 32.3(9) . . . . yes S(1) Rh(2) C(14) C(13) 107.8(5) . . . . yes S(1) Rh(2) C(14) C(15) -135.8(5) . . . . yes S(1) Rh(2) C(14) C(19) -13.1(9) . . . . yes S(1) Rh(2) C(15) C(11) -178.7(3) . . . . yes S(1) Rh(2) C(15) C(14) 63.2(6) . . . . yes S(1) Rh(2) C(15) C(20) -58(1) . . . . yes S(1) Rh(2) C(21) S(2) -35.1(4) . . . . yes S(1) Rh(2) C(21) C(23) 154(1) . . . . yes S(1) Rh(2) C(22) C(24) -5(2) . . . . yes S(1) Rh(2) C(23) C(21) -26(1) . . . . yes S(1) Rh(2) C(24) C(22) 172(4) . . . . yes S(1) S(2) Rh(1) C(1) -134.8(9) . . . . yes S(1) S(2) Rh(1) C(2) -170.7(3) . . . . yes S(1) S(2) Rh(1) C(3) -143.4(3) . . . . yes S(1) S(2) Rh(1) C(4) -104.8(3) . . . . yes S(1) S(2) Rh(1) C(5) -81.1(4) . . . . yes S(1) S(2) Rh(1) C(21) 133.6(7) . . . . yes S(1) S(2) Rh(1) C(22) 48.7(4) . . . . yes S(1) S(2) Rh(1) C(23) 136.2(9) . . . . yes S(1) S(2) Rh(1) C(24) 31(1) . . . . yes S(1) S(2) Rh(2) C(11) 175.7(3) . . . . yes S(1) S(2) Rh(2) C(12) 151.9(3) . . . . yes S(1) S(2) Rh(2) C(13) 114.4(3) . . . . yes S(1) S(2) Rh(2) C(14) 84.8(4) . . . . yes S(1) S(2) Rh(2) C(15) 108(1) . . . . yes S(1) S(2) Rh(2) C(21) -132.8(5) . . . . yes S(1) S(2) Rh(2) C(22) -47.3(4) . . . . yes S(1) S(2) Rh(2) C(23) -137.1(8) . . . . yes S(1) S(2) Rh(2) C(24) -30(1) . . . . yes S(1) S(2) C(21) C(23) 169(10) . . . . yes S(1) S(2) C(25) C(26) -105.9(7) . . . . yes S(1) C(24) Rh(1) S(2) -39(1) . . . . yes S(1) C(24) Rh(1) C(1) 135(1) . . . . yes S(1) C(24) Rh(1) C(2) 171.7(5) . . . . yes S(1) C(24) Rh(1) C(3) 37(15) . . . . yes S(1) C(24) Rh(1) C(4) 55(2) . . . . yes S(1) C(24) Rh(1) C(5) 94(1) . . . . yes S(1) C(24) Rh(1) C(21) -78(1) . . . . yes S(1) C(24) Rh(1) C(22) 169(3) . . . . yes S(1) C(24) Rh(1) C(23) -100(1) . . . . yes S(1) C(24) Rh(2) S(2) 38(1) . . . . yes S(1) C(24) Rh(2) C(11) -166.4(6) . . . . yes S(1) C(24) Rh(2) C(12) -160(11) . . . . yes S(1) C(24) Rh(2) C(13) -55(3) . . . . yes S(1) C(24) Rh(2) C(14) -88(1) . . . . yes S(1) C(24) Rh(2) C(15) -129(1) . . . . yes S(1) C(24) Rh(2) C(21) 76(1) . . . . yes S(1) C(24) Rh(2) C(22) -172(4) . . . . yes S(1) C(24) Rh(2) C(23) 99(1) . . . . yes S(1) C(25) S(2) C(21) -14(1) . . . . yes S(1) C(25) C(26) C(27) -131.1(8) . . . . yes S(1) C(25) C(26) C(28) 50.2(10) . . . 2_565 yes S(2) Rh(1) Rh(2) C(11) 130.9(4) . . . . yes S(2) Rh(1) Rh(2) C(12) 81.6(4) . . . . yes S(2) Rh(1) Rh(2) C(13) 14.6(7) . . . . yes S(2) Rh(1) Rh(2) C(14) -117.9(7) . . . . yes S(2) Rh(1) Rh(2) C(15) -179.5(5) . . . . yes S(2) Rh(1) Rh(2) C(21) 46.9(5) . . . . yes S(2) Rh(1) Rh(2) C(22) -151.8(5) . . . . yes S(2) Rh(1) Rh(2) C(23) 76.1(9) . . . . yes S(2) Rh(1) Rh(2) C(24) -107(1) . . . . yes S(2) Rh(1) S(1) C(24) 125(1) . . . . yes S(2) Rh(1) S(1) C(25) -33.9(4) . . . . yes S(2) Rh(1) C(1) C(2) -48(1) . . . . yes S(2) Rh(1) C(1) C(5) 71(1) . . . . yes S(2) Rh(1) C(1) C(6) -168.2(10) . . . . yes S(2) Rh(1) C(2) C(1) 162.8(5) . . . . yes S(2) Rh(1) C(2) C(3) 47.3(6) . . . . yes S(2) Rh(1) C(2) C(7) -76.6(9) . . . . yes S(2) Rh(1) C(3) C(2) -144.8(4) . . . . yes S(2) Rh(1) C(3) C(4) 96.4(4) . . . . yes S(2) Rh(1) C(3) C(8) -23.4(9) . . . . yes S(2) Rh(1) C(4) C(3) -91.5(5) . . . . yes S(2) Rh(1) C(4) C(5) 152.5(4) . . . . yes S(2) Rh(1) C(4) C(9) 31.0(7) . . . . yes S(2) Rh(1) C(5) C(1) -156.0(5) . . . . yes S(2) Rh(1) C(5) C(4) -39.3(6) . . . . yes S(2) Rh(1) C(5) C(10) 80.1(8) . . . . yes S(2) Rh(1) C(21) C(23) 174(2) . . . . yes S(2) Rh(1) C(22) C(24) -30(2) . . . . yes S(2) Rh(1) C(23) C(21) -4(1) . . . . yes S(2) Rh(1) C(24) C(22) 150(2) . . . . yes S(2) Rh(2) Rh(1) C(1) -168.7(4) . . . . yes S(2) Rh(2) Rh(1) C(2) -118.5(4) . . . . yes S(2) Rh(2) Rh(1) C(3) -66.7(5) . . . . yes S(2) Rh(2) Rh(1) C(4) 9.8(7) . . . . yes S(2) Rh(2) Rh(1) C(5) 131.7(5) . . . . yes S(2) Rh(2) Rh(1) C(21) -46.9(5) . . . . yes S(2) Rh(2) Rh(1) C(22) 151.8(5) . . . . yes S(2) Rh(2) Rh(1) C(23) -76.1(9) . . . . yes S(2) Rh(2) Rh(1) C(24) 107(1) . . . . yes S(2) Rh(2) S(1) C(24) -128(2) . . . . yes S(2) Rh(2) S(1) C(25) 24.5(4) . . . . yes S(2) Rh(2) C(11) C(12) -39.7(7) . . . . yes S(2) Rh(2) C(11) C(15) -154.7(5) . . . . yes S(2) Rh(2) C(11) C(16) 83.4(9) . . . . yes S(2) Rh(2) C(12) C(11) 153.9(5) . . . . yes S(2) Rh(2) C(12) C(13) -86.2(5) . . . . yes S(2) Rh(2) C(12) C(17) 34.5(8) . . . . yes S(2) Rh(2) C(13) C(12) 103.4(5) . . . . yes S(2) Rh(2) C(13) C(14) -139.9(5) . . . . yes S(2) Rh(2) C(13) C(18) -19.3(9) . . . . yes S(2) Rh(2) C(14) C(13) 53.0(6) . . . . yes S(2) Rh(2) C(14) C(15) 169.4(5) . . . . yes S(2) Rh(2) C(14) C(19) -67.9(10) . . . . yes S(2) Rh(2) C(15) C(11) 87(1) . . . . yes S(2) Rh(2) C(15) C(14) -31(1) . . . . yes S(2) Rh(2) C(15) C(20) -152(1) . . . . yes S(2) Rh(2) C(21) C(23) -170(1) . . . . yes S(2) Rh(2) C(22) C(24) 31(2) . . . . yes S(2) Rh(2) C(23) C(21) 6(1) . . . . yes S(2) Rh(2) C(24) C(22) -149(2) . . . . yes S(2) S(1) Rh(1) C(1) 160.3(4) . . . . yes S(2) S(1) Rh(1) C(2) 95(1) . . . . yes S(2) S(1) Rh(1) C(3) 58.5(4) . . . . yes S(2) S(1) Rh(1) C(4) 90.3(4) . . . . yes S(2) S(1) Rh(1) C(5) 131.1(4) . . . . yes S(2) S(1) Rh(1) C(21) -27.5(4) . . . . yes S(2) S(1) Rh(1) C(22) -131.5(4) . . . . yes S(2) S(1) Rh(1) C(23) -39.0(8) . . . . yes S(2) S(1) Rh(1) C(24) -125(1) . . . . yes S(2) S(1) Rh(2) C(11) -163(1) . . . . yes S(2) S(1) Rh(2) C(12) -55.8(5) . . . . yes S(2) S(1) Rh(2) C(13) -83.4(4) . . . . yes S(2) S(1) Rh(2) C(14) -123.3(4) . . . . yes S(2) S(1) Rh(2) C(15) -158.7(4) . . . . yes S(2) S(1) Rh(2) C(21) 28.1(4) . . . . yes S(2) S(1) Rh(2) C(22) 132.7(4) . . . . yes S(2) S(1) Rh(2) C(23) 39.0(7) . . . . yes S(2) S(1) Rh(2) C(24) 128(2) . . . . yes S(2) S(1) C(24) C(22) 173(16) . . . . yes S(2) S(1) C(25) C(26) 106.7(7) . . . . yes S(2) C(21) Rh(1) C(1) -152.9(5) . . . . yes S(2) C(21) Rh(1) C(2) -139.2(5) . . . . yes S(2) C(21) Rh(1) C(3) -102.0(6) . . . . yes S(2) C(21) Rh(1) C(4) -72.3(6) . . . . yes S(2) C(21) Rh(1) C(5) -88.4(10) . . . . yes S(2) C(21) Rh(1) C(22) 105.2(6) . . . . yes S(2) C(21) Rh(1) C(23) -174(2) . . . . yes S(2) C(21) Rh(1) C(24) 73(1) . . . . yes S(2) C(21) Rh(2) C(11) 147.0(5) . . . . yes S(2) C(21) Rh(2) C(12) 112.0(5) . . . . yes S(2) C(21) Rh(2) C(13) 79.5(5) . . . . yes S(2) C(21) Rh(2) C(14) 78.7(9) . . . . yes S(2) C(21) Rh(2) C(15) 153.9(5) . . . . yes S(2) C(21) Rh(2) C(22) -104.7(5) . . . . yes S(2) C(21) Rh(2) C(23) 170(1) . . . . yes S(2) C(21) Rh(2) C(24) -73(1) . . . . yes S(2) C(25) S(1) C(24) 11(3) . . . . yes S(2) C(25) C(26) C(27) -52(1) . . . . yes S(2) C(25) C(26) C(28) 128.3(8) . . . 2_565 yes C(1) Rh(1) Rh(2) C(11) -37.7(4) . . . . yes C(1) Rh(1) Rh(2) C(12) -87.1(4) . . . . yes C(1) Rh(1) Rh(2) C(13) -154.0(7) . . . . yes C(1) Rh(1) Rh(2) C(14) 73.5(7) . . . . yes C(1) Rh(1) Rh(2) C(15) 11.9(5) . . . . yes C(1) Rh(1) Rh(2) C(21) -121.8(5) . . . . yes C(1) Rh(1) Rh(2) C(22) 39.5(5) . . . . yes C(1) Rh(1) Rh(2) C(23) -92.5(9) . . . . yes C(1) Rh(1) Rh(2) C(24) 83(1) . . . . yes C(1) Rh(1) S(1) C(24) -74(1) . . . . yes C(1) Rh(1) S(1) C(25) 126.4(4) . . . . yes C(1) Rh(1) S(2) C(21) 91(1) . . . . yes C(1) Rh(1) S(2) C(25) -100(1) . . . . yes C(1) Rh(1) C(2) C(3) -115.5(6) . . . . yes C(1) Rh(1) C(2) C(7) 120(1) . . . . yes C(1) Rh(1) C(3) C(2) 38.2(4) . . . . yes C(1) Rh(1) C(3) C(4) -80.7(4) . . . . yes C(1) Rh(1) C(3) C(8) 159.5(10) . . . . yes C(1) Rh(1) C(4) C(3) 78.6(5) . . . . yes C(1) Rh(1) C(4) C(5) -37.3(4) . . . . yes C(1) Rh(1) C(4) C(9) -158.9(8) . . . . yes C(1) Rh(1) C(5) C(4) 116.7(7) . . . . yes C(1) Rh(1) C(5) C(10) -123.9(9) . . . . yes C(1) Rh(1) C(21) C(23) 21(2) . . . . yes C(1) Rh(1) C(22) C(24) 150(2) . . . . yes C(1) Rh(1) C(23) C(21) -164(1) . . . . yes C(1) Rh(1) C(24) C(22) -34(2) . . . . yes C(1) C(2) Rh(1) C(3) 115.5(6) . . . . yes C(1) C(2) Rh(1) C(4) 78.7(5) . . . . yes C(1) C(2) Rh(1) C(5) 35.7(4) . . . . yes C(1) C(2) Rh(1) C(21) -164.9(5) . . . . yes C(1) C(2) Rh(1) C(22) -57.9(5) . . . . yes C(1) C(2) Rh(1) C(23) -151.4(9) . . . . yes C(1) C(2) Rh(1) C(24) -58(2) . . . . yes C(1) C(2) C(3) C(4) -3.0(8) . . . . yes C(1) C(2) C(3) C(8) 173.7(8) . . . . yes C(1) C(5) Rh(1) C(2) -35.8(5) . . . . yes C(1) C(5) Rh(1) C(3) -78.4(5) . . . . yes C(1) C(5) Rh(1) C(4) -116.7(7) . . . . yes C(1) C(5) Rh(1) C(21) -93.7(9) . . . . yes C(1) C(5) Rh(1) C(22) 72.6(5) . . . . yes C(1) C(5) Rh(1) C(23) -48(1) . . . . yes C(1) C(5) Rh(1) C(24) 106(1) . . . . yes C(1) C(5) C(4) C(3) 0.2(8) . . . . yes C(1) C(5) C(4) C(9) -176.3(7) . . . . yes C(2) Rh(1) Rh(2) C(11) 12.5(4) . . . . yes C(2) Rh(1) Rh(2) C(12) -36.9(4) . . . . yes C(2) Rh(1) Rh(2) C(13) -103.9(7) . . . . yes C(2) Rh(1) Rh(2) C(14) 123.6(7) . . . . yes C(2) Rh(1) Rh(2) C(15) 62.0(5) . . . . yes C(2) Rh(1) Rh(2) C(21) -71.6(5) . . . . yes C(2) Rh(1) Rh(2) C(22) 89.7(4) . . . . yes C(2) Rh(1) Rh(2) C(23) -42.4(9) . . . . yes C(2) Rh(1) Rh(2) C(24) 133(1) . . . . yes C(2) Rh(1) S(1) C(24) -139(2) . . . . yes C(2) Rh(1) S(1) C(25) 61(1) . . . . yes C(2) Rh(1) S(2) C(21) 55.7(7) . . . . yes C(2) Rh(1) S(2) C(25) -136.4(5) . . . . yes C(2) Rh(1) C(1) C(5) 120.3(7) . . . . yes C(2) Rh(1) C(1) C(6) -119.8(9) . . . . yes C(2) Rh(1) C(3) C(4) -118.8(6) . . . . yes C(2) Rh(1) C(3) C(8) 121(1) . . . . yes C(2) Rh(1) C(4) C(3) 36.8(4) . . . . yes C(2) Rh(1) C(4) C(5) -79.2(4) . . . . yes C(2) Rh(1) C(4) C(9) 159.3(8) . . . . yes C(2) Rh(1) C(5) C(4) 80.9(5) . . . . yes C(2) Rh(1) C(5) C(10) -159.7(8) . . . . yes C(2) Rh(1) C(21) C(23) 34(2) . . . . yes C(2) Rh(1) C(22) C(24) -178(2) . . . . yes C(2) Rh(1) C(23) C(21) -145(2) . . . . yes C(2) Rh(1) C(24) C(22) 1(3) . . . . yes C(2) C(1) Rh(1) C(3) -38.8(5) . . . . yes C(2) C(1) Rh(1) C(4) -81.8(5) . . . . yes C(2) C(1) Rh(1) C(5) -120.3(7) . . . . yes C(2) C(1) Rh(1) C(21) 22.4(8) . . . . yes C(2) C(1) Rh(1) C(22) 128.2(5) . . . . yes C(2) C(1) Rh(1) C(23) 31.8(10) . . . . yes C(2) C(1) Rh(1) C(24) 146(1) . . . . yes C(2) C(1) C(5) C(4) -2.1(8) . . . . yes C(2) C(1) C(5) C(10) -175.7(8) . . . . yes C(2) C(3) Rh(1) C(4) 118.8(6) . . . . yes C(2) C(3) Rh(1) C(5) 80.2(4) . . . . yes C(2) C(3) Rh(1) C(21) -106.0(5) . . . . yes C(2) C(3) Rh(1) C(22) 12.0(9) . . . . yes C(2) C(3) Rh(1) C(23) -83.3(8) . . . . yes C(2) C(3) Rh(1) C(24) 139(14) . . . . yes C(2) C(3) C(4) C(5) 1.7(8) . . . . yes C(2) C(3) C(4) C(9) 178.3(7) . . . . yes C(3) Rh(1) Rh(2) C(11) 64.3(4) . . . . yes C(3) Rh(1) Rh(2) C(12) 14.9(5) . . . . yes C(3) Rh(1) Rh(2) C(13) -52.0(8) . . . . yes C(3) Rh(1) Rh(2) C(14) 175.5(7) . . . . yes C(3) Rh(1) Rh(2) C(15) 113.9(5) . . . . yes C(3) Rh(1) Rh(2) C(21) -19.8(5) . . . . yes C(3) Rh(1) Rh(2) C(22) 141.5(5) . . . . yes C(3) Rh(1) Rh(2) C(23) 9.5(9) . . . . yes C(3) Rh(1) Rh(2) C(24) -174(1) . . . . yes C(3) Rh(1) S(1) C(24) -175(1) . . . . yes C(3) Rh(1) S(1) C(25) 24.7(4) . . . . yes C(3) Rh(1) S(2) C(21) 83.0(6) . . . . yes C(3) Rh(1) S(2) C(25) -109.1(5) . . . . yes C(3) Rh(1) C(1) C(5) 81.5(5) . . . . yes C(3) Rh(1) C(1) C(6) -158.6(8) . . . . yes C(3) Rh(1) C(2) C(7) -124.0(10) . . . . yes C(3) Rh(1) C(4) C(5) -116.0(6) . . . . yes C(3) Rh(1) C(4) C(9) 122.5(8) . . . . yes C(3) Rh(1) C(5) C(4) 38.3(4) . . . . yes C(3) Rh(1) C(5) C(10) 157.7(8) . . . . yes C(3) Rh(1) C(21) C(23) 72(2) . . . . yes C(3) Rh(1) C(22) C(24) 173(2) . . . . yes C(3) Rh(1) C(23) C(21) -107(1) . . . . yes C(3) Rh(1) C(24) C(22) -132(13) . . . . yes C(3) C(2) Rh(1) C(4) -36.9(4) . . . . yes C(3) C(2) Rh(1) C(5) -79.8(5) . . . . yes C(3) C(2) Rh(1) C(21) 79.6(5) . . . . yes C(3) C(2) Rh(1) C(22) -173.4(5) . . . . yes C(3) C(2) Rh(1) C(23) 93.1(8) . . . . yes C(3) C(2) Rh(1) C(24) -174(2) . . . . yes C(3) C(2) C(1) C(5) 3.1(8) . . . . yes C(3) C(2) C(1) C(6) -174.1(8) . . . . yes C(3) C(4) Rh(1) C(5) 116.0(6) . . . . yes C(3) C(4) Rh(1) C(21) -53.6(5) . . . . yes C(3) C(4) Rh(1) C(22) 130.2(6) . . . . yes C(3) C(4) Rh(1) C(23) -26.0(9) . . . . yes C(3) C(4) Rh(1) C(24) -177(1) . . . . yes C(3) C(4) C(5) C(10) 174.0(8) . . . . yes C(4) Rh(1) Rh(2) C(11) 140.8(7) . . . . yes C(4) Rh(1) Rh(2) C(12) 91.4(7) . . . . yes C(4) Rh(1) Rh(2) C(13) 24.4(10) . . . . yes C(4) Rh(1) Rh(2) C(14) -108.1(9) . . . . yes C(4) Rh(1) Rh(2) C(15) -169.7(8) . . . . yes C(4) Rh(1) Rh(2) C(21) 56.7(8) . . . . yes C(4) Rh(1) Rh(2) C(22) -142.0(7) . . . . yes C(4) Rh(1) Rh(2) C(23) 85(1) . . . . yes C(4) Rh(1) Rh(2) C(24) -98(2) . . . . yes C(4) Rh(1) S(1) C(24) -144(1) . . . . yes C(4) Rh(1) S(1) C(25) 56.5(3) . . . . yes C(4) Rh(1) S(2) C(21) 121.7(6) . . . . yes C(4) Rh(1) S(2) C(25) -70.4(6) . . . . yes C(4) Rh(1) C(1) C(5) 38.5(5) . . . . yes C(4) Rh(1) C(1) C(6) 158.4(8) . . . . yes C(4) Rh(1) C(2) C(7) -160.8(9) . . . . yes C(4) Rh(1) C(3) C(8) -119(1) . . . . yes C(4) Rh(1) C(5) C(10) 119.4(8) . . . . yes C(4) Rh(1) C(21) C(23) 101(2) . . . . yes C(4) Rh(1) C(22) C(24) 106(2) . . . . yes C(4) Rh(1) C(23) C(21) -92(2) . . . . yes C(4) Rh(1) C(24) C(22) -114(1) . . . . yes C(4) C(3) Rh(1) C(5) -38.6(4) . . . . yes C(4) C(3) Rh(1) C(21) 135.2(5) . . . . yes C(4) C(3) Rh(1) C(22) -106.8(7) . . . . yes C(4) C(3) Rh(1) C(23) 157.9(8) . . . . yes C(4) C(3) Rh(1) C(24) 20(14) . . . . yes C(4) C(3) C(2) C(7) -179.9(8) . . . . yes C(4) C(5) Rh(1) C(21) 22.9(10) . . . . yes C(4) C(5) Rh(1) C(22) -170.8(5) . . . . yes C(4) C(5) Rh(1) C(23) 68(1) . . . . yes C(4) C(5) Rh(1) C(24) -137(1) . . . . yes C(4) C(5) C(1) C(6) 175.1(7) . . . . yes C(5) Rh(1) Rh(2) C(11) -97.3(5) . . . . yes C(5) Rh(1) Rh(2) C(12) -146.7(5) . . . . yes C(5) Rh(1) Rh(2) C(13) 146.4(8) . . . . yes C(5) Rh(1) Rh(2) C(14) 13.9(8) . . . . yes C(5) Rh(1) Rh(2) C(15) -47.8(6) . . . . yes C(5) Rh(1) Rh(2) C(21) 178.6(6) . . . . yes C(5) Rh(1) Rh(2) C(22) -20.1(5) . . . . yes C(5) Rh(1) Rh(2) C(23) -152.2(9) . . . . yes C(5) Rh(1) Rh(2) C(24) 23(1) . . . . yes C(5) Rh(1) S(1) C(24) -103(1) . . . . yes C(5) Rh(1) S(1) C(25) 97.3(4) . . . . yes C(5) Rh(1) S(2) C(21) 145.3(6) . . . . yes C(5) Rh(1) S(2) C(25) -46.8(7) . . . . yes C(5) Rh(1) C(1) C(6) 119.9(9) . . . . yes C(5) Rh(1) C(2) C(7) 156.2(9) . . . . yes C(5) Rh(1) C(3) C(8) -158.4(9) . . . . yes C(5) Rh(1) C(4) C(9) -121.5(9) . . . . yes C(5) Rh(1) C(21) C(23) 85(2) . . . . yes C(5) Rh(1) C(22) C(24) 115(2) . . . . yes C(5) Rh(1) C(23) C(21) -134(1) . . . . yes C(5) Rh(1) C(24) C(22) -75(2) . . . . yes C(5) C(1) Rh(1) C(21) 142.7(6) . . . . yes C(5) C(1) Rh(1) C(22) -111.5(5) . . . . yes C(5) C(1) Rh(1) C(23) 152.1(9) . . . . yes C(5) C(1) Rh(1) C(24) -93(1) . . . . yes C(5) C(1) C(2) C(7) -179.8(8) . . . . yes C(5) C(4) Rh(1) C(21) -169.6(5) . . . . yes C(5) C(4) Rh(1) C(22) 14.2(7) . . . . yes C(5) C(4) Rh(1) C(23) -142.0(9) . . . . yes C(5) C(4) Rh(1) C(24) 66(1) . . . . yes C(5) C(4) C(3) C(8) -175.0(8) . . . . yes C(6) C(1) Rh(1) C(21) -97.4(9) . . . . yes C(6) C(1) Rh(1) C(22) 8.4(8) . . . . yes C(6) C(1) Rh(1) C(23) -88(1) . . . . yes C(6) C(1) Rh(1) C(24) 26(1) . . . . yes C(6) C(1) C(2) C(7) 2(1) . . . . yes C(6) C(1) C(5) C(10) 1(1) . . . . yes C(7) C(2) Rh(1) C(21) -44.4(9) . . . . yes C(7) C(2) Rh(1) C(22) 62.6(9) . . . . yes C(7) C(2) Rh(1) C(23) -30(1) . . . . yes C(7) C(2) Rh(1) C(24) 61(2) . . . . yes C(7) C(2) C(3) C(8) -3(1) . . . . yes C(8) C(3) Rh(1) C(21) 15.4(9) . . . . yes C(8) C(3) Rh(1) C(22) 133.4(9) . . . . yes C(8) C(3) Rh(1) C(23) 38(1) . . . . yes C(8) C(3) Rh(1) C(24) -99(14) . . . . yes C(8) C(3) C(4) C(9) 1(1) . . . . yes C(9) C(4) Rh(1) C(21) 68.9(8) . . . . yes C(9) C(4) Rh(1) C(22) -107.3(7) . . . . yes C(9) C(4) Rh(1) C(23) 96(1) . . . . yes C(9) C(4) Rh(1) C(24) -55(1) . . . . yes C(9) C(4) C(5) C(10) -2(1) . . . . yes C(10) C(5) Rh(1) C(21) 142.4(9) . . . . yes C(10) C(5) Rh(1) C(22) -51.4(8) . . . . yes C(10) C(5) Rh(1) C(23) -172(1) . . . . yes C(10) C(5) Rh(1) C(24) -17(1) . . . . yes C(11) Rh(2) Rh(1) C(21) 84.1(5) . . . . yes C(11) Rh(2) Rh(1) C(22) -77.3(4) . . . . yes C(11) Rh(2) Rh(1) C(23) 54.8(9) . . . . yes C(11) Rh(2) Rh(1) C(24) -121(1) . . . . yes C(11) Rh(2) S(1) C(24) 68(2) . . . . yes C(11) Rh(2) S(1) C(25) -138(1) . . . . yes C(11) Rh(2) S(2) C(21) -51.5(7) . . . . yes C(11) Rh(2) S(2) C(25) 150.8(5) . . . . yes C(11) Rh(2) C(12) C(13) 119.9(8) . . . . yes C(11) Rh(2) C(12) C(17) -119.4(10) . . . . yes C(11) Rh(2) C(13) C(12) -36.1(5) . . . . yes C(11) Rh(2) C(13) C(14) 80.7(5) . . . . yes C(11) Rh(2) C(13) C(18) -158.8(9) . . . . yes C(11) Rh(2) C(14) C(13) -79.5(5) . . . . yes C(11) Rh(2) C(14) C(15) 37.0(5) . . . . yes C(11) Rh(2) C(14) C(19) 159.7(10) . . . . yes C(11) Rh(2) C(15) C(14) -118.1(7) . . . . yes C(11) Rh(2) C(15) C(20) 120(1) . . . . yes C(11) Rh(2) C(21) C(23) -23(1) . . . . yes C(11) Rh(2) C(22) C(24) -175(2) . . . . yes C(11) Rh(2) C(23) C(21) 157(1) . . . . yes C(11) Rh(2) C(24) C(22) 5(3) . . . . yes C(11) C(12) Rh(2) C(13) -119.9(8) . . . . yes C(11) C(12) Rh(2) C(14) -82.0(6) . . . . yes C(11) C(12) Rh(2) C(15) -38.8(5) . . . . yes C(11) C(12) Rh(2) C(21) 115.9(6) . . . . yes C(11) C(12) Rh(2) C(22) 3.2(8) . . . . yes C(11) C(12) Rh(2) C(23) 94.5(9) . . . . yes C(11) C(12) Rh(2) C(24) -7(13) . . . . yes C(11) C(12) C(13) C(14) -1.1(10) . . . . yes C(11) C(12) C(13) C(18) -176.4(8) . . . . yes C(11) C(15) Rh(2) C(12) 38.5(4) . . . . yes C(11) C(15) Rh(2) C(13) 80.3(5) . . . . yes C(11) C(15) Rh(2) C(14) 118.1(7) . . . . yes C(11) C(15) Rh(2) C(21) -10.7(8) . . . . yes C(11) C(15) Rh(2) C(22) -116.2(5) . . . . yes C(11) C(15) Rh(2) C(23) -19.0(9) . . . . yes C(11) C(15) Rh(2) C(24) -137(1) . . . . yes C(11) C(15) C(14) C(13) 4(1) . . . . yes C(11) C(15) C(14) C(19) 178.1(9) . . . . yes C(12) Rh(2) Rh(1) C(21) 34.7(5) . . . . yes C(12) Rh(2) Rh(1) C(22) -126.6(5) . . . . yes C(12) Rh(2) Rh(1) C(23) 5.5(9) . . . . yes C(12) Rh(2) Rh(1) C(24) -170(1) . . . . yes C(12) Rh(2) S(1) C(24) 176(2) . . . . yes C(12) Rh(2) S(1) C(25) -31.3(6) . . . . yes C(12) Rh(2) S(2) C(21) -75.3(5) . . . . yes C(12) Rh(2) S(2) C(25) 127.0(5) . . . . yes C(12) Rh(2) C(11) C(15) -115.0(7) . . . . yes C(12) Rh(2) C(11) C(16) 123(1) . . . . yes C(12) Rh(2) C(13) C(14) 116.8(7) . . . . yes C(12) Rh(2) C(13) C(18) -122(1) . . . . yes C(12) Rh(2) C(14) C(13) -37.3(5) . . . . yes C(12) Rh(2) C(14) C(15) 79.1(6) . . . . yes C(12) Rh(2) C(14) C(19) -158.1(10) . . . . yes C(12) Rh(2) C(15) C(14) -79.6(5) . . . . yes C(12) Rh(2) C(15) C(20) 159(1) . . . . yes C(12) Rh(2) C(21) C(23) -58(1) . . . . yes C(12) Rh(2) C(22) C(24) -177(2) . . . . yes C(12) Rh(2) C(23) C(21) 120(1) . . . . yes C(12) Rh(2) C(24) C(22) 12(15) . . . . yes C(12) C(11) Rh(2) C(13) 35.7(5) . . . . yes C(12) C(11) Rh(2) C(14) 77.8(6) . . . . yes C(12) C(11) Rh(2) C(15) 115.0(7) . . . . yes C(12) C(11) Rh(2) C(21) -71.3(6) . . . . yes C(12) C(11) Rh(2) C(22) -177.9(5) . . . . yes C(12) C(11) Rh(2) C(23) -81.2(8) . . . . yes C(12) C(11) Rh(2) C(24) 178(2) . . . . yes C(12) C(11) C(15) C(14) -4.7(10) . . . . yes C(12) C(11) C(15) C(20) 173.7(10) . . . . yes C(12) C(13) Rh(2) C(14) -116.8(7) . . . . yes C(12) C(13) Rh(2) C(15) -78.6(6) . . . . yes C(12) C(13) Rh(2) C(21) 63.9(6) . . . . yes C(12) C(13) Rh(2) C(22) -108.8(7) . . . . yes C(12) C(13) Rh(2) C(23) 37.0(10) . . . . yes C(12) C(13) Rh(2) C(24) -169(2) . . . . yes C(12) C(13) C(14) C(15) -1.8(10) . . . . yes C(12) C(13) C(14) C(19) -176.0(9) . . . . yes C(13) Rh(2) Rh(1) C(21) -32.2(8) . . . . yes C(13) Rh(2) Rh(1) C(22) 166.4(8) . . . . yes C(13) Rh(2) Rh(1) C(23) -61(1) . . . . yes C(13) Rh(2) Rh(1) C(24) 122(2) . . . . yes C(13) Rh(2) S(1) C(24) 148(2) . . . . yes C(13) Rh(2) S(1) C(25) -58.9(4) . . . . yes C(13) Rh(2) S(2) C(21) -112.8(5) . . . . yes C(13) Rh(2) S(2) C(25) 89.5(5) . . . . yes C(13) Rh(2) C(11) C(15) -79.3(5) . . . . yes C(13) Rh(2) C(11) C(16) 158.8(10) . . . . yes C(13) Rh(2) C(12) C(17) 120.7(10) . . . . yes C(13) Rh(2) C(14) C(15) 116.4(7) . . . . yes C(13) Rh(2) C(14) C(19) -120(1) . . . . yes C(13) Rh(2) C(15) C(14) -37.8(5) . . . . yes C(13) Rh(2) C(15) C(20) -159(1) . . . . yes C(13) Rh(2) C(21) C(23) -91(1) . . . . yes C(13) Rh(2) C(22) C(24) -115(2) . . . . yes C(13) Rh(2) C(23) C(21) 98(1) . . . . yes C(13) Rh(2) C(24) C(22) 116(2) . . . . yes C(13) C(12) Rh(2) C(14) 37.9(5) . . . . yes C(13) C(12) Rh(2) C(15) 81.1(6) . . . . yes C(13) C(12) Rh(2) C(21) -124.1(5) . . . . yes C(13) C(12) Rh(2) C(22) 123.1(6) . . . . yes C(13) C(12) Rh(2) C(23) -145.5(9) . . . . yes C(13) C(12) Rh(2) C(24) 112(13) . . . . yes C(13) C(12) C(11) C(15) 3.6(10) . . . . yes C(13) C(12) C(11) C(16) 176.6(9) . . . . yes C(13) C(14) Rh(2) C(15) -116.4(7) . . . . yes C(13) C(14) Rh(2) C(21) 1.2(10) . . . . yes C(13) C(14) Rh(2) C(22) -175.3(5) . . . . yes C(13) C(14) Rh(2) C(23) -42(1) . . . . yes C(13) C(14) Rh(2) C(24) 149(1) . . . . yes C(13) C(14) C(15) C(20) -174(1) . . . . yes C(14) Rh(2) Rh(1) C(21) -164.7(7) . . . . yes C(14) Rh(2) Rh(1) C(22) 33.9(7) . . . . yes C(14) Rh(2) Rh(1) C(23) 166(1) . . . . yes C(14) Rh(2) Rh(1) C(24) -10(1) . . . . yes C(14) Rh(2) S(1) C(24) 108(2) . . . . yes C(14) Rh(2) S(1) C(25) -98.8(4) . . . . yes C(14) Rh(2) S(2) C(21) -142.3(5) . . . . yes C(14) Rh(2) S(2) C(25) 60.0(6) . . . . yes C(14) Rh(2) C(11) C(15) -37.2(5) . . . . yes C(14) Rh(2) C(11) C(16) -159.1(10) . . . . yes C(14) Rh(2) C(12) C(17) 158.6(9) . . . . yes C(14) Rh(2) C(13) C(18) 120(1) . . . . yes C(14) Rh(2) C(15) C(20) -121(1) . . . . yes C(14) Rh(2) C(21) C(23) -92(1) . . . . yes C(14) Rh(2) C(22) C(24) -110(2) . . . . yes C(14) Rh(2) C(23) C(21) 125(1) . . . . yes C(14) Rh(2) C(24) C(22) 83(2) . . . . yes C(14) C(13) Rh(2) C(15) 38.2(5) . . . . yes C(14) C(13) Rh(2) C(21) -179.4(5) . . . . yes C(14) C(13) Rh(2) C(22) 7.9(8) . . . . yes C(14) C(13) Rh(2) C(23) 153.7(9) . . . . yes C(14) C(13) Rh(2) C(24) -53(2) . . . . yes C(14) C(13) C(12) C(17) 174.8(9) . . . . yes C(14) C(15) Rh(2) C(21) -128.8(7) . . . . yes C(14) C(15) Rh(2) C(22) 125.7(6) . . . . yes C(14) C(15) Rh(2) C(23) -137.1(9) . . . . yes C(14) C(15) Rh(2) C(24) 104(1) . . . . yes C(14) C(15) C(11) C(16) -177.7(9) . . . . yes C(15) Rh(2) Rh(1) C(21) 133.6(5) . . . . yes C(15) Rh(2) Rh(1) C(22) -27.7(5) . . . . yes C(15) Rh(2) Rh(1) C(23) 104.4(9) . . . . yes C(15) Rh(2) Rh(1) C(24) -71(1) . . . . yes C(15) Rh(2) S(1) C(24) 73(2) . . . . yes C(15) Rh(2) S(1) C(25) -134.2(4) . . . . yes C(15) Rh(2) S(2) C(21) -118(1) . . . . yes C(15) Rh(2) S(2) C(25) 83(1) . . . . yes C(15) Rh(2) C(11) C(16) -121(1) . . . . yes C(15) Rh(2) C(12) C(17) -158.2(9) . . . . yes C(15) Rh(2) C(13) C(18) 158.8(9) . . . . yes C(15) Rh(2) C(14) C(19) 122(1) . . . . yes C(15) Rh(2) C(21) C(23) -17(1) . . . . yes C(15) Rh(2) C(22) C(24) -141(2) . . . . yes C(15) Rh(2) C(23) C(21) 168(1) . . . . yes C(15) Rh(2) C(24) C(22) 42(2) . . . . yes C(15) C(11) Rh(2) C(21) 173.7(5) . . . . yes C(15) C(11) Rh(2) C(22) 67.1(5) . . . . yes C(15) C(11) Rh(2) C(23) 163.8(8) . . . . yes C(15) C(11) Rh(2) C(24) 63(2) . . . . yes C(15) C(11) C(12) C(17) -172.3(9) . . . . yes C(15) C(14) Rh(2) C(21) 117.6(8) . . . . yes C(15) C(14) Rh(2) C(22) -58.9(6) . . . . yes C(15) C(14) Rh(2) C(23) 73(1) . . . . yes C(15) C(14) Rh(2) C(24) -94(1) . . . . yes C(15) C(14) C(13) C(18) 173.5(8) . . . . yes C(16) C(11) Rh(2) C(21) 51.8(9) . . . . yes C(16) C(11) Rh(2) C(22) -54.8(9) . . . . yes C(16) C(11) Rh(2) C(23) 41(1) . . . . yes C(16) C(11) Rh(2) C(24) -58(2) . . . . yes C(16) C(11) C(12) C(17) 0(1) . . . . yes C(16) C(11) C(15) C(20) 0(1) . . . . yes C(17) C(12) Rh(2) C(21) -3.5(8) . . . . yes C(17) C(12) Rh(2) C(22) -116.2(8) . . . . yes C(17) C(12) Rh(2) C(23) -24(1) . . . . yes C(17) C(12) Rh(2) C(24) -126(13) . . . . yes C(17) C(12) C(13) C(18) 0(1) . . . . yes C(18) C(13) Rh(2) C(21) -58.8(9) . . . . yes C(18) C(13) Rh(2) C(22) 128.5(9) . . . . yes C(18) C(13) Rh(2) C(23) -85(1) . . . . yes C(18) C(13) Rh(2) C(24) 67(2) . . . . yes C(18) C(13) C(14) C(19) 0(1) . . . . yes C(19) C(14) Rh(2) C(21) -119(1) . . . . yes C(19) C(14) Rh(2) C(22) 63.9(10) . . . . yes C(19) C(14) Rh(2) C(23) -163(1) . . . . yes C(19) C(14) Rh(2) C(24) 28(1) . . . . yes C(19) C(14) C(15) C(20) 0(1) . . . . yes C(20) C(15) Rh(2) C(21) 109(1) . . . . yes C(20) C(15) Rh(2) C(22) 4(1) . . . . yes C(20) C(15) Rh(2) C(23) 101(1) . . . . yes C(20) C(15) Rh(2) C(24) -17(1) . . . . yes C(21) Rh(1) Rh(2) C(22) 161.3(5) . . . . yes C(21) Rh(1) Rh(2) C(23) 29.2(9) . . . . yes C(21) Rh(1) Rh(2) C(24) -154(1) . . . . yes C(21) Rh(1) S(1) C(24) 98(1) . . . . yes C(21) Rh(1) S(1) C(25) -61.4(4) . . . . yes C(21) Rh(1) S(2) C(25) 167.9(9) . . . . yes C(21) Rh(1) C(22) C(24) -70(2) . . . . yes C(21) Rh(1) C(24) C(22) 111(1) . . . . yes C(21) Rh(2) Rh(1) C(22) -161.3(5) . . . . yes C(21) Rh(2) Rh(1) C(23) -29.2(9) . . . . yes C(21) Rh(2) Rh(1) C(24) 154(1) . . . . yes C(21) Rh(2) S(1) C(24) -100(2) . . . . yes C(21) Rh(2) S(1) C(25) 52.6(4) . . . . yes C(21) Rh(2) S(2) C(25) -157.7(8) . . . . yes C(21) Rh(2) C(22) C(24) 71(2) . . . . yes C(21) Rh(2) C(24) C(22) -111(2) . . . . yes C(21) S(2) Rh(1) C(22) -84.8(6) . . . . yes C(21) S(2) Rh(1) C(23) 2(1) . . . . yes C(21) S(2) Rh(1) C(24) -101(1) . . . . yes C(21) S(2) Rh(2) C(22) 85.6(6) . . . . yes C(21) S(2) Rh(2) C(23) -4.2(9) . . . . yes C(21) S(2) Rh(2) C(24) 102(1) . . . . yes C(21) S(2) S(1) C(24) 0(1) . . . . yes C(21) S(2) S(1) C(25) 173.4(7) . . . . yes C(21) S(2) C(25) C(26) -120(1) . . . . yes C(21) C(23) Rh(1) C(22) 102(1) . . . . yes C(21) C(23) Rh(1) C(24) 68(2) . . . . yes C(21) C(23) Rh(2) C(22) -99(1) . . . . yes C(21) C(23) Rh(2) C(24) -65(2) . . . . yes C(22) Rh(1) Rh(2) C(23) -132.1(9) . . . . yes C(22) Rh(1) Rh(2) C(24) 43(1) . . . . yes C(22) Rh(1) S(1) C(24) -5(1) . . . . yes C(22) Rh(1) S(1) C(25) -165.3(4) . . . . yes C(22) Rh(1) S(2) C(25) 83.1(6) . . . . yes C(22) Rh(1) C(21) C(23) -80(2) . . . . yes C(22) Rh(2) Rh(1) C(23) 132.1(9) . . . . yes C(22) Rh(2) Rh(1) C(24) -43(1) . . . . yes C(22) Rh(2) S(1) C(24) 4(2) . . . . yes C(22) Rh(2) S(1) C(25) 157.2(4) . . . . yes C(22) Rh(2) S(2) C(25) -72.1(5) . . . . yes C(22) Rh(2) C(21) C(23) 84(1) . . . . yes C(22) C(24) Rh(1) C(23) 89(2) . . . . yes C(22) C(24) Rh(2) C(23) -88(2) . . . . yes C(22) C(24) S(1) C(25) 164(14) . . . . yes C(23) Rh(1) Rh(2) C(24) 176(2) . . . . yes C(23) Rh(1) S(1) C(24) 86(2) . . . . yes C(23) Rh(1) S(1) C(25) -72.9(8) . . . . yes C(23) Rh(1) S(2) C(25) 170(1) . . . . yes C(23) Rh(1) C(22) C(24) -94(2) . . . . yes C(23) Rh(2) Rh(1) C(24) -176(2) . . . . yes C(23) Rh(2) S(1) C(24) -89(2) . . . . yes C(23) Rh(2) S(1) C(25) 63.5(8) . . . . yes C(23) Rh(2) S(2) C(25) -161.9(9) . . . . yes C(23) Rh(2) C(22) C(24) 96(2) . . . . yes C(23) C(21) Rh(1) C(24) -112(2) . . . . yes C(23) C(21) Rh(2) C(24) 115(2) . . . . yes C(23) C(21) S(2) C(25) -177(9) . . . . yes C(24) Rh(1) S(1) C(25) -159(1) . . . . yes C(24) Rh(1) S(2) C(25) 66(1) . . . . yes C(24) Rh(2) S(1) C(25) 152(2) . . . . yes C(24) Rh(2) S(2) C(25) -55(1) . . . . yes C(24) S(1) S(2) C(25) -174(1) . . . . yes C(24) S(1) C(25) C(26) 117(2) . . . . yes C(25) C(26) C(27) C(28) -179.4(8) . . . . yes C(25) C(26) C(28) C(27) 179.4(8) . . 2_565 2_565 yes C(29) C(30) C(31) C(32) 0(1) . . . . yes C(29) C(34) C(33) C(32) 1(1) . . . . yes C(29) B(1) C(35) C(36) 17(1) . . . . yes C(29) B(1) C(35) C(40) -167.1(7) . . . . yes C(29) B(1) C(41) C(42) 102.8(8) . . . . yes C(29) B(1) C(41) C(46) -72.4(9) . . . . yes C(29) B(1) C(47) C(48) -39(1) . . . . yes C(29) B(1) C(47) C(52) 146.5(8) . . . . yes C(30) C(29) C(34) C(33) -2(1) . . . . yes C(30) C(29) B(1) C(35) 43.6(9) . . . . yes C(30) C(29) B(1) C(41) -79.2(9) . . . . yes C(30) C(29) B(1) C(47) 160.3(7) . . . . yes C(30) C(31) C(32) C(33) -1(1) . . . . yes C(31) C(30) C(29) C(34) 1(1) . . . . yes C(31) C(30) C(29) B(1) 175.0(8) . . . . yes C(31) C(32) C(33) C(34) 0(1) . . . . yes C(33) C(34) C(29) B(1) -175.5(8) . . . . yes C(34) C(29) B(1) C(35) -143.4(7) . . . . yes C(34) C(29) B(1) C(41) 93.7(8) . . . . yes C(34) C(29) B(1) C(47) -26(1) . . . . yes C(35) C(36) C(37) C(38) 0(1) . . . . yes C(35) C(40) C(39) C(38) 0(1) . . . . yes C(35) B(1) C(41) C(42) -20(1) . . . . yes C(35) B(1) C(41) C(46) 164.5(7) . . . . yes C(35) B(1) C(47) C(48) 83.2(9) . . . . yes C(35) B(1) C(47) C(52) -90.9(9) . . . . yes C(36) C(35) C(40) C(39) -1(1) . . . . yes C(36) C(35) B(1) C(41) 135.9(8) . . . . yes C(36) C(35) B(1) C(47) -105.0(8) . . . . yes C(36) C(37) C(38) C(39) 0(1) . . . . yes C(37) C(36) C(35) C(40) 1(1) . . . . yes C(37) C(36) C(35) B(1) 176.3(8) . . . . yes C(37) C(38) C(39) C(40) 0(1) . . . . yes C(39) C(40) C(35) B(1) -176.6(8) . . . . yes C(40) C(35) B(1) C(41) -49(1) . . . . yes C(40) C(35) B(1) C(47) 70.1(8) . . . . yes C(41) C(42) C(43) C(44) 1(1) . . . . yes C(41) C(46) C(45) C(44) -1(1) . . . . yes C(41) B(1) C(47) C(48) -156.2(7) . . . . yes C(41) B(1) C(47) C(52) 29(1) . . . . yes C(42) C(41) C(46) C(45) 1(1) . . . . yes C(42) C(41) B(1) C(47) -134.9(8) . . . . yes C(42) C(43) C(44) C(45) 0(1) . . . . yes C(43) C(42) C(41) C(46) -1(1) . . . . yes C(43) C(42) C(41) B(1) -177.0(8) . . . . yes C(43) C(44) C(45) C(46) 0(1) . . . . yes C(45) C(46) C(41) B(1) 177.2(8) . . . . yes C(46) C(41) B(1) C(47) 49.9(10) . . . . yes C(47) C(48) C(49) C(50) 0(1) . . . . yes C(47) C(52) C(51) C(50) 2(1) . . . . yes C(48) C(47) C(52) C(51) -1(1) . . . . yes C(48) C(49) C(50) C(51) 0(1) . . . . yes C(49) C(48) C(47) C(52) 0(1) . . . . yes C(49) C(48) C(47) B(1) -174.6(9) . . . . yes C(49) C(50) C(51) C(52) -1(1) . . . . yes C(51) C(52) C(47) B(1) 173.1(9) . . . . yes C(51) C(52) C(47) B(1) 173.1(9) . . . . 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 Rh(1) Rh(2) 2.5549(8) . . ? Rh(1) S(2) 2.564(9) . . ? Rh(2) S(2) 2.55(1) . . ? C(7) C(43) 3.51(1) . 1_665 ? C(9) C(31) 3.57(1) . 1_565 ? C(12) C(50) 3.54(2) . 2_555 ? C(13) C(50) 3.49(2) . 2_555 ? C(13) C(49) 3.51(1) . 2_555 ? C(14) C(49) 3.53(1) . 2_555 ? C(16) C(37) 3.57(1) . 1_655 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #===END