Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _audit_creation_date 'Fri Nov 2 15:00:25 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ _journal_coden_Cambridge 182 loop_ _publ_author_name 'Ishii, Youichi' 'Hirakawa, Hidehiko' 'Onaka, Ken-ichi' 'Shiramizu, Kohei' _publ_contact_author_name 'Youichi Ishii' _publ_contact_author_address ; Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan ; _publ_contact_author_email 'ishii@chembio.t.u-tokyo.ac.jp ' _publ_contact_author_fax ' +81 3-5841-7265 ' _publ_contact_author_phone ' +81 3-5841-7264 ' _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 ; Site-selective and stepwise complexation of two M(cod)+ (M = Rh, Ir) fra gments with calix[4]arene ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; #------------------------------------------------------------------------------ data_[(cod)Rh(h6-L1H3)]$Ba(JCH2Cl2(1a$Ba(JCH2Cl2) _database_code_CSD 180835 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C38 H39 Cl4 O4 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 804.44 _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 10.705(4) _cell_length_b 20.317(2) _cell_length_c 16.187(2) _cell_angle_alpha 90 _cell_angle_beta 93.46(2) _cell_angle_gamma 90 _cell_volume 3514(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.7 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 294.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.650 _exptl_crystal_size_mid 0.450 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.829 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.832 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8471 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.16 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8052 _reflns_number_gt 4548 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.0513 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4548 _refine_ls_number_parameters 425 _refine_ls_goodness_of_fit_ref 1.985 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]' _refine_ls_shift/su_max 0.0330 _refine_diff_density_max 0.77 _refine_diff_density_min -0.85 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0001(4) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.10847(4) 0.05709(2) 0.26759(3) 0.0390(1) Uani 1.00 d . . . Cl(1) Cl 0.2225(3) 0.2666(1) 0.0961(2) 0.141(1) Uani 1.00 d . . . Cl(2) Cl 0.4688(3) 0.2788(2) 0.0323(2) 0.153(1) Uani 1.00 d . . . Cl(3) Cl 0.4167(3) -0.0879(2) 0.0039(2) 0.174(2) Uani 1.00 d . . . Cl(4) Cl 0.4109(3) -0.0575(2) -0.1674(2) 0.173(1) Uani 1.00 d . . . O(1) O -0.0745(3) 0.1466(2) 0.1301(2) 0.042(1) Uani 1.00 d . . . O(2) O -0.1752(4) 0.2623(2) 0.1417(3) 0.071(2) Uani 1.00 d . . . O(3) O -0.1994(4) 0.2714(2) -0.0366(2) 0.060(1) Uani 1.00 d . . . O(4) O -0.0871(3) 0.1457(2) -0.0272(2) 0.056(1) Uani 1.00 d . . . C(1) C 0.0332(5) 0.1381(3) 0.1679(3) 0.037(2) Uani 1.00 d . . . C(2) C 0.1236(5) 0.0920(3) 0.1361(3) 0.038(2) Uani 1.00 d . . . C(3) C 0.2480(5) 0.0882(3) 0.1727(3) 0.046(2) Uani 1.00 d . . . C(4) C 0.2796(5) 0.1211(3) 0.2453(4) 0.050(2) Uani 1.00 d . . . C(5) C 0.1881(5) 0.1590(3) 0.2825(3) 0.048(2) Uani 1.00 d . . . C(6) C 0.0673(5) 0.1697(3) 0.2451(3) 0.040(2) Uani 1.00 d . . . C(7) C -0.0237(5) 0.2147(3) 0.2840(3) 0.050(2) Uani 1.00 d . . . C(8) C -0.0931(6) 0.3039(3) 0.1803(4) 0.052(2) Uani 1.00 d . . . C(9) C -0.0189(5) 0.2846(3) 0.2512(3) 0.047(2) Uani 1.00 d . . . C(10) C 0.0583(6) 0.3309(3) 0.2898(4) 0.057(2) Uani 1.00 d . . . C(11) C 0.0632(6) 0.3951(3) 0.2609(4) 0.066(2) Uani 1.00 d . . . C(12) C -0.0101(7) 0.4116(3) 0.1902(4) 0.069(2) Uani 1.00 d . . . C(13) C -0.0860(6) 0.3672(3) 0.1482(4) 0.059(2) Uani 1.00 d . . . C(14) C -0.1538(7) 0.3852(3) 0.0673(4) 0.076(3) Uani 1.00 d . . . C(15) C -0.0969(5) 0.3094(3) -0.0513(3) 0.048(2) Uani 1.00 d . . . C(16) C -0.0761(6) 0.3670(3) -0.0056(4) 0.055(2) Uani 1.00 d . . . C(17) C 0.0217(7) 0.4065(3) -0.0245(5) 0.072(3) Uani 1.00 d . . . C(18) C 0.0973(7) 0.3912(4) -0.0879(5) 0.073(3) Uani 1.00 d . . . C(19) C 0.0782(6) 0.3330(3) -0.1312(4) 0.060(2) Uani 1.00 d . . . C(20) C -0.0177(5) 0.2910(3) -0.1133(3) 0.047(2) Uani 1.00 d . . . C(21) C -0.0343(6) 0.2268(3) -0.1607(3) 0.053(2) Uani 1.00 d . . . C(22) C 0.0280(5) 0.1377(3) -0.0574(3) 0.041(2) Uani 1.00 d . . . C(23) C 0.0552(5) 0.1746(3) -0.1271(3) 0.044(2) Uani 1.00 d . . . C(24) C 0.1679(6) 0.1634(3) -0.1619(4) 0.054(2) Uani 1.00 d . . . C(25) C 0.2535(6) 0.1189(3) -0.1279(4) 0.056(2) Uani 1.00 d . . . C(26) C 0.2279(5) 0.0846(3) -0.0577(4) 0.051(2) Uani 1.00 d . . . C(27) C 0.1143(5) 0.0934(3) -0.0205(3) 0.040(2) Uani 1.00 d . . . C(28) C 0.0880(5) 0.0553(3) 0.0574(3) 0.041(1) Uani 1.00 d . . . C(29) C -0.0437(6) -0.0068(3) 0.2408(4) 0.059(2) Uani 1.00 d . . . C(30) C 0.0652(6) -0.0429(3) 0.2398(4) 0.054(2) Uani 1.00 d . . . C(31) C 0.1090(7) -0.0911(4) 0.3078(4) 0.076(2) Uani 1.00 d . . . C(32) C 0.1831(7) -0.0590(4) 0.3779(4) 0.079(2) Uani 1.00 d . . . C(33) C 0.1662(6) 0.0146(3) 0.3855(3) 0.054(2) Uani 1.00 d . . . C(34) C 0.0508(7) 0.0449(3) 0.3916(3) 0.059(2) Uani 1.00 d . . . C(35) C -0.0706(7) 0.0060(5) 0.3933(4) 0.090(3) Uani 1.00 d . . . C(36) C -0.1350(6) -0.0054(4) 0.3088(4) 0.083(3) Uani 1.00 d . . . C(37) C 0.3143(9) 0.2533(6) 0.0193(6) 0.143(5) Uani 1.00 d . . . C(38) C 0.372(1) -0.1144(6) -0.100(1) 0.252(8) Uani 1.00 d . . . H(1) H -0.1526 0.2182 0.1555 0.0746 Uiso 1.00 calc . . . H(2) H -0.1887 0.2154 -0.0591 0.0746 Uiso 1.00 calc . . . H(3) H -0.0966 0.1396 0.0349 0.0746 Uiso 1.00 calc . . . H(4) H 0.3093 0.0628 0.1469 0.0554 Uiso 1.00 calc . . . H(5) H 0.3622 0.1183 0.2700 0.0597 Uiso 1.00 calc . . . H(6) H 0.2086 0.1781 0.3351 0.0573 Uiso 1.00 calc . . . H(7) H -0.1059 0.1979 0.2730 0.0595 Uiso 1.00 calc . . . H(8) H -0.0046 0.2155 0.3421 0.0595 Uiso 1.00 calc . . . H(9) H 0.1093 0.3186 0.3373 0.0683 Uiso 1.00 calc . . . H(10) H 0.1154 0.4269 0.2887 0.0791 Uiso 1.00 calc . . . H(11) H -0.0073 0.4555 0.1702 0.0829 Uiso 1.00 calc . . . H(12) H -0.2311 0.3621 0.0623 0.0912 Uiso 1.00 calc . . . H(13) H -0.1693 0.4312 0.0664 0.0912 Uiso 1.00 calc . . . H(14) H 0.0380 0.4455 0.0069 0.0863 Uiso 1.00 calc . . . H(15) H 0.1621 0.4205 -0.1017 0.0879 Uiso 1.00 calc . . . H(16) H 0.1318 0.3218 -0.1737 0.0724 Uiso 1.00 calc . . . H(17) H -0.1176 0.2116 -0.1565 0.0636 Uiso 1.00 calc . . . H(18) H -0.0196 0.2345 -0.2172 0.0636 Uiso 1.00 calc . . . H(19) H 0.1869 0.1870 -0.2103 0.0648 Uiso 1.00 calc . . . H(20) H 0.3303 0.1118 -0.1531 0.0676 Uiso 1.00 calc . . . H(21) H 0.2879 0.0546 -0.0341 0.0612 Uiso 1.00 calc . . . H(22) H 0.1340 0.0153 0.0575 0.0491 Uiso 1.00 calc . . . H(23) H 0.0010 0.0458 0.0561 0.0491 Uiso 1.00 calc . . . H(24) H -0.0637 0.0201 0.1939 0.0703 Uiso 1.00 calc . . . H(25) H 0.1160 -0.0375 0.1941 0.0650 Uiso 1.00 calc . . . H(26) H 0.0375 -0.1113 0.3289 0.0907 Uiso 1.00 calc . . . H(27) H 0.1596 -0.1238 0.2844 0.0907 Uiso 1.00 calc . . . H(28) H 0.1596 -0.0786 0.4279 0.0947 Uiso 1.00 calc . . . H(29) H 0.2691 -0.0673 0.3710 0.0947 Uiso 1.00 calc . . . H(30) H 0.2386 0.0417 0.3862 0.0643 Uiso 1.00 calc . . . H(31) H 0.0475 0.0915 0.3949 0.0708 Uiso 1.00 calc . . . H(32) H -0.0523 -0.0356 0.4179 0.1084 Uiso 1.00 calc . . . H(33) H -0.1264 0.0295 0.4261 0.1084 Uiso 1.00 calc . . . H(34) H -0.1935 0.0291 0.2975 0.0994 Uiso 1.00 calc . . . H(35) H -0.1778 -0.0463 0.3092 0.0994 Uiso 1.00 calc . . . H(36) H 0.3150 0.2072 0.0094 0.1715 Uiso 1.00 calc . . . H(37) H 0.2781 0.2752 -0.0282 0.1715 Uiso 1.00 calc . . . H(38) H 0.4143 -0.1544 -0.1112 0.3028 Uiso 1.00 calc . . . H(39) H 0.2844 -0.1214 -0.1052 0.3028 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) 0.0447(2) 0.0413(2) 0.0304(2) -0.0024(3) -0.0031(1) -0.0012(3) Cl(1) 0.171(3) 0.098(2) 0.158(3) -0.057(2) 0.053(2) -0.011(2) Cl(2) 0.160(3) 0.144(3) 0.159(3) -0.024(2) 0.046(2) -0.052(2) Cl(3) 0.166(3) 0.225(4) 0.127(3) 0.003(3) -0.014(2) 0.051(2) Cl(4) 0.116(2) 0.282(5) 0.124(2) 0.048(3) 0.017(2) 0.025(3) O(1) 0.036(2) 0.054(3) 0.035(2) 0.000(2) -0.004(2) -0.003(2) O(2) 0.074(3) 0.063(3) 0.072(3) 0.018(3) -0.022(2) -0.005(2) O(3) 0.048(2) 0.079(3) 0.053(3) -0.001(2) 0.000(2) 0.003(2) O(4) 0.040(2) 0.088(3) 0.041(2) 0.003(2) 0.005(2) 0.012(2) C(1) 0.043(3) 0.038(3) 0.030(3) -0.007(3) 0.007(2) 0.003(2) C(2) 0.045(3) 0.034(3) 0.034(3) -0.011(3) 0.001(2) 0.000(2) C(3) 0.046(3) 0.044(3) 0.049(3) -0.002(3) 0.004(3) -0.003(3) C(4) 0.042(3) 0.055(4) 0.051(4) -0.005(3) -0.012(3) -0.007(3) C(5) 0.055(4) 0.048(4) 0.039(3) -0.004(3) -0.008(3) -0.009(3) C(6) 0.053(3) 0.039(3) 0.029(3) 0.001(3) 0.003(2) 0.000(2) C(7) 0.060(4) 0.057(4) 0.032(3) 0.004(3) 0.008(3) -0.008(3) C(8) 0.054(4) 0.057(4) 0.047(4) 0.013(3) 0.009(3) -0.009(3) C(9) 0.055(4) 0.049(4) 0.038(3) 0.013(3) 0.011(3) -0.008(3) C(10) 0.065(4) 0.058(4) 0.049(4) 0.014(3) 0.007(3) -0.012(3) C(11) 0.074(5) 0.055(5) 0.070(5) -0.002(4) 0.016(4) -0.018(4) C(12) 0.092(6) 0.052(4) 0.065(5) 0.019(4) 0.019(4) 0.002(4) C(13) 0.070(4) 0.057(5) 0.050(4) 0.028(4) 0.016(3) 0.003(3) C(14) 0.089(5) 0.068(5) 0.072(5) 0.039(4) 0.007(4) 0.005(4) C(15) 0.049(4) 0.054(4) 0.042(3) 0.012(3) -0.006(3) 0.013(3) C(16) 0.063(4) 0.052(4) 0.049(4) 0.024(3) 0.001(3) 0.011(3) C(17) 0.095(6) 0.046(4) 0.075(5) 0.006(4) 0.005(4) 0.007(4) C(18) 0.081(5) 0.052(5) 0.086(5) -0.008(4) 0.004(4) 0.019(4) C(19) 0.065(4) 0.062(5) 0.055(4) 0.007(4) 0.010(3) 0.018(4) C(20) 0.049(4) 0.055(4) 0.038(3) 0.008(3) -0.002(3) 0.012(3) C(21) 0.062(4) 0.062(4) 0.034(3) -0.006(3) 0.000(3) 0.004(3) C(22) 0.042(3) 0.049(4) 0.032(3) -0.006(3) 0.001(2) -0.006(3) C(23) 0.053(4) 0.048(4) 0.031(3) -0.003(3) 0.003(3) -0.006(3) C(24) 0.072(4) 0.049(4) 0.042(3) -0.011(3) 0.015(3) -0.001(3) C(25) 0.057(4) 0.061(4) 0.053(4) -0.007(3) 0.026(3) -0.007(3) C(26) 0.051(4) 0.050(4) 0.053(4) 0.004(3) 0.008(3) -0.008(3) C(27) 0.049(3) 0.040(3) 0.032(3) -0.007(3) 0.003(2) -0.008(2) C(28) 0.050(3) 0.039(3) 0.034(3) 0.001(3) 0.001(2) -0.009(3) C(29) 0.068(4) 0.064(5) 0.042(3) -0.026(4) -0.003(3) 0.013(3) C(30) 0.074(4) 0.043(4) 0.046(3) -0.014(3) 0.007(3) -0.002(3) C(31) 0.105(6) 0.056(4) 0.065(4) 0.007(4) 0.003(4) 0.009(4) C(32) 0.104(6) 0.075(5) 0.056(4) 0.025(5) -0.008(4) 0.003(4) C(33) 0.063(4) 0.054(4) 0.042(3) -0.002(3) -0.003(3) 0.007(3) C(34) 0.085(5) 0.059(5) 0.033(3) 0.006(4) 0.000(3) 0.005(3) C(35) 0.076(5) 0.148(8) 0.047(4) 0.008(5) 0.013(4) 0.018(5) C(36) 0.074(5) 0.113(7) 0.063(5) -0.025(5) 0.011(4) 0.015(4) C(37) 0.125(8) 0.18(1) 0.120(8) -0.016(8) -0.026(7) -0.075(8) C(38) 0.18(1) 0.16(1) 0.39(2) -0.131(10) -0.20(1) 0.15(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 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) C(1) 2.409(5) . . yes Rh(1) C(2) 2.258(5) . . yes Rh(1) C(3) 2.295(6) . . yes Rh(1) C(4) 2.292(6) . . yes Rh(1) C(5) 2.246(6) . . yes Rh(1) C(6) 2.355(6) . . yes Rh(1) C(29) 2.108(6) . . yes Rh(1) C(30) 2.126(6) . . yes Rh(1) C(33) 2.151(6) . . yes Rh(1) C(34) 2.150(6) . . yes Cl(1) C(37) 1.65(1) . . yes Cl(2) C(37) 1.734(10) . . yes Cl(3) C(38) 1.80(2) . . yes Cl(4) C(38) 1.66(1) . . yes O(1) C(1) 1.284(6) . . yes O(2) C(8) 1.346(7) . . yes O(3) C(15) 1.373(7) . . yes O(4) C(22) 1.363(6) . . yes C(1) C(2) 1.463(7) . . yes C(1) C(6) 1.433(7) . . yes C(2) C(3) 1.426(7) . . yes C(2) C(28) 1.505(7) . . yes C(3) C(4) 1.376(7) . . yes C(4) C(5) 1.410(8) . . yes C(5) C(6) 1.411(7) . . yes C(6) C(7) 1.501(7) . . yes C(7) C(9) 1.518(8) . . yes C(8) C(9) 1.411(8) . . yes C(8) C(13) 1.392(8) . . yes C(9) C(10) 1.376(8) . . yes C(10) C(11) 1.388(9) . . yes C(11) C(12) 1.390(9) . . yes C(12) C(13) 1.367(9) . . yes C(13) C(14) 1.503(9) . . yes C(14) C(16) 1.529(9) . . yes C(15) C(16) 1.396(8) . . yes C(15) C(20) 1.402(8) . . yes C(16) C(17) 1.368(9) . . yes C(17) C(18) 1.381(9) . . yes C(18) C(19) 1.384(9) . . yes C(19) C(20) 1.380(8) . . yes C(20) C(21) 1.519(8) . . yes C(21) C(23) 1.509(8) . . yes C(22) C(23) 1.400(7) . . yes C(22) C(27) 1.398(7) . . yes C(23) C(24) 1.381(8) . . yes C(24) C(25) 1.379(8) . . yes C(25) C(26) 1.375(8) . . yes C(26) C(27) 1.400(7) . . yes C(27) C(28) 1.521(7) . . yes C(29) C(30) 1.379(8) . . yes C(29) C(36) 1.515(9) . . yes C(30) C(31) 1.526(9) . . yes C(31) C(32) 1.494(9) . . yes C(32) C(33) 1.511(9) . . yes C(33) C(34) 1.389(8) . . yes C(34) C(35) 1.523(9) . . yes C(35) C(36) 1.512(9) . . 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 C(1) Rh(1) C(2) 36.3(2) . . . yes C(1) Rh(1) C(3) 64.4(2) . . . yes C(1) Rh(1) C(4) 75.2(2) . . . yes C(1) Rh(1) C(5) 63.4(2) . . . yes C(1) Rh(1) C(6) 35.0(2) . . . yes C(1) Rh(1) C(29) 93.4(2) . . . yes C(1) Rh(1) C(30) 116.8(2) . . . yes C(1) Rh(1) C(33) 159.2(2) . . . yes C(1) Rh(1) C(34) 126.9(2) . . . yes C(2) Rh(1) C(3) 36.5(2) . . . yes C(2) Rh(1) C(4) 64.5(2) . . . yes C(2) Rh(1) C(5) 76.3(2) . . . yes C(2) Rh(1) C(6) 64.7(2) . . . yes C(2) Rh(1) C(29) 95.6(2) . . . yes C(2) Rh(1) C(30) 97.3(2) . . . yes C(2) Rh(1) C(33) 158.3(2) . . . yes C(2) Rh(1) C(34) 163.2(2) . . . yes C(3) Rh(1) C(4) 34.9(2) . . . yes C(3) Rh(1) C(5) 63.9(2) . . . yes C(3) Rh(1) C(6) 75.7(2) . . . yes C(3) Rh(1) C(29) 123.9(2) . . . yes C(3) Rh(1) C(30) 105.3(2) . . . yes C(3) Rh(1) C(33) 122.7(2) . . . yes C(3) Rh(1) C(34) 153.1(2) . . . yes C(4) Rh(1) C(5) 36.2(2) . . . yes C(4) Rh(1) C(6) 64.4(2) . . . yes C(4) Rh(1) C(29) 158.7(2) . . . yes C(4) Rh(1) C(30) 132.4(2) . . . yes C(4) Rh(1) C(33) 100.3(2) . . . yes C(4) Rh(1) C(34) 119.3(2) . . . yes C(5) Rh(1) C(6) 35.6(2) . . . yes C(5) Rh(1) C(29) 150.8(2) . . . yes C(5) Rh(1) C(30) 168.5(2) . . . yes C(5) Rh(1) C(33) 100.8(2) . . . yes C(5) Rh(1) C(34) 97.7(2) . . . yes C(6) Rh(1) C(29) 115.6(2) . . . yes C(6) Rh(1) C(30) 149.3(2) . . . yes C(6) Rh(1) C(33) 124.6(2) . . . yes C(6) Rh(1) C(34) 101.2(2) . . . yes C(29) Rh(1) C(30) 38.0(2) . . . yes C(29) Rh(1) C(33) 96.4(2) . . . yes C(29) Rh(1) C(34) 81.9(2) . . . yes C(30) Rh(1) C(33) 81.5(2) . . . yes C(30) Rh(1) C(34) 90.9(2) . . . yes C(33) Rh(1) C(34) 37.7(2) . . . yes Rh(1) C(1) O(1) 131.7(3) . . . yes Rh(1) C(1) C(2) 66.2(3) . . . yes Rh(1) C(1) C(6) 70.4(3) . . . yes O(1) C(1) C(2) 120.9(4) . . . yes O(1) C(1) C(6) 121.9(5) . . . yes C(2) C(1) C(6) 117.1(5) . . . yes Rh(1) C(2) C(1) 77.5(3) . . . yes Rh(1) C(2) C(3) 73.1(3) . . . yes Rh(1) C(2) C(28) 127.9(4) . . . yes C(1) C(2) C(3) 120.6(5) . . . yes C(1) C(2) C(28) 118.4(4) . . . yes C(3) C(2) C(28) 120.5(5) . . . yes Rh(1) C(3) C(2) 70.4(3) . . . yes Rh(1) C(3) C(4) 72.4(3) . . . yes C(2) C(3) C(4) 120.2(5) . . . yes Rh(1) C(4) C(3) 72.7(3) . . . yes Rh(1) C(4) C(5) 70.1(3) . . . yes C(3) C(4) C(5) 119.3(5) . . . yes Rh(1) C(5) C(4) 73.7(3) . . . yes Rh(1) C(5) C(6) 76.4(3) . . . yes C(4) C(5) C(6) 122.9(5) . . . yes Rh(1) C(6) C(1) 74.6(3) . . . yes Rh(1) C(6) C(5) 67.9(3) . . . yes Rh(1) C(6) C(7) 130.3(4) . . . yes C(1) C(6) C(5) 118.9(5) . . . yes C(1) C(6) C(7) 120.1(5) . . . yes C(5) C(6) C(7) 121.0(5) . . . yes C(6) C(7) C(9) 112.7(5) . . . yes O(2) C(8) C(9) 121.5(6) . . . yes O(2) C(8) C(13) 117.1(6) . . . yes C(9) C(8) C(13) 121.3(6) . . . yes C(7) C(9) C(8) 121.0(5) . . . yes C(7) C(9) C(10) 120.8(5) . . . yes C(8) C(9) C(10) 118.2(6) . . . yes C(9) C(10) C(11) 121.6(6) . . . yes C(10) C(11) C(12) 118.3(6) . . . yes C(11) C(12) C(13) 122.6(7) . . . yes C(8) C(13) C(12) 118.0(6) . . . yes C(8) C(13) C(14) 121.0(7) . . . yes C(12) C(13) C(14) 120.9(6) . . . yes C(13) C(14) C(16) 111.0(5) . . . yes O(3) C(15) C(16) 118.9(5) . . . yes O(3) C(15) C(20) 119.8(6) . . . yes C(16) C(15) C(20) 121.3(6) . . . yes C(14) C(16) C(15) 122.3(6) . . . yes C(14) C(16) C(17) 119.4(7) . . . yes C(15) C(16) C(17) 118.2(6) . . . yes C(16) C(17) C(18) 121.6(7) . . . yes C(17) C(18) C(19) 119.6(6) . . . yes C(18) C(19) C(20) 120.8(6) . . . yes C(15) C(20) C(19) 118.3(6) . . . yes C(15) C(20) C(21) 122.3(5) . . . yes C(19) C(20) C(21) 119.4(5) . . . yes C(20) C(21) C(23) 111.6(4) . . . yes O(4) C(22) C(23) 117.5(5) . . . yes O(4) C(22) C(27) 120.9(5) . . . yes C(23) C(22) C(27) 121.6(5) . . . yes C(21) C(23) C(22) 120.6(5) . . . yes C(21) C(23) C(24) 121.3(5) . . . yes C(22) C(23) C(24) 118.1(5) . . . yes C(23) C(24) C(25) 121.4(5) . . . yes C(24) C(25) C(26) 120.0(5) . . . yes C(25) C(26) C(27) 120.8(6) . . . yes C(22) C(27) C(26) 117.9(5) . . . yes C(22) C(27) C(28) 122.1(5) . . . yes C(26) C(27) C(28) 120.0(5) . . . yes C(2) C(28) C(27) 113.6(5) . . . yes Rh(1) C(29) C(30) 71.7(3) . . . yes Rh(1) C(29) C(36) 111.3(4) . . . yes C(30) C(29) C(36) 127.0(6) . . . yes Rh(1) C(30) C(29) 70.2(4) . . . yes Rh(1) C(30) C(31) 114.0(4) . . . yes C(29) C(30) C(31) 123.7(6) . . . yes C(30) C(31) C(32) 113.2(6) . . . yes C(31) C(32) C(33) 115.7(6) . . . yes Rh(1) C(33) C(32) 110.7(4) . . . yes Rh(1) C(33) C(34) 71.1(3) . . . yes C(32) C(33) C(34) 123.7(6) . . . yes Rh(1) C(34) C(33) 71.2(3) . . . yes Rh(1) C(34) C(35) 111.7(4) . . . yes C(33) C(34) C(35) 122.3(6) . . . yes C(34) C(35) C(36) 114.0(5) . . . yes C(29) C(36) C(35) 112.4(6) . . . yes Cl(1) C(37) Cl(2) 117.7(5) . . . yes Cl(3) C(38) Cl(4) 110.0(6) . . . 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) C(1) C(2) C(3) -61.5(4) . . . . yes Rh(1) C(1) C(2) C(28) 126.5(5) . . . . yes Rh(1) C(1) C(6) C(5) 53.4(5) . . . . yes Rh(1) C(1) C(6) C(7) -128.0(5) . . . . yes Rh(1) C(2) C(1) O(1) -125.7(4) . . . . yes Rh(1) C(2) C(1) C(6) 50.4(4) . . . . yes Rh(1) C(2) C(3) C(4) -54.6(5) . . . . yes Rh(1) C(2) C(28) C(27) -178.5(4) . . . . yes Rh(1) C(3) C(2) C(1) 63.7(4) . . . . yes Rh(1) C(3) C(2) C(28) -124.4(5) . . . . yes Rh(1) C(3) C(4) C(5) -54.3(5) . . . . yes Rh(1) C(4) C(3) C(2) 53.7(5) . . . . yes Rh(1) C(4) C(5) C(6) -61.3(5) . . . . yes Rh(1) C(5) C(4) C(3) 55.5(5) . . . . yes Rh(1) C(5) C(6) C(1) -56.6(5) . . . . yes Rh(1) C(5) C(6) C(7) 124.8(5) . . . . yes Rh(1) C(6) C(1) O(1) 127.7(5) . . . . yes Rh(1) C(6) C(1) C(2) -48.5(4) . . . . yes Rh(1) C(6) C(5) C(4) 60.0(5) . . . . yes Rh(1) C(6) C(7) C(9) 179.7(4) . . . . yes Rh(1) C(29) C(30) C(31) 106.2(6) . . . . yes Rh(1) C(29) C(36) C(35) -32.9(8) . . . . yes Rh(1) C(30) C(29) C(36) -103.3(7) . . . . yes Rh(1) C(30) C(31) C(32) -4.7(8) . . . . yes Rh(1) C(33) C(32) C(31) -25.3(8) . . . . yes Rh(1) C(33) C(34) C(35) 104.3(5) . . . . yes Rh(1) C(34) C(33) C(32) -102.8(6) . . . . yes Rh(1) C(34) C(35) C(36) -9.8(8) . . . . yes O(1) C(1) Rh(1) C(2) 111.0(6) . . . . yes O(1) C(1) Rh(1) C(3) 142.4(5) . . . . yes O(1) C(1) Rh(1) C(4) 177.9(5) . . . . yes O(1) C(1) Rh(1) C(5) -145.4(5) . . . . yes O(1) C(1) Rh(1) C(6) -115.8(6) . . . . yes O(1) C(1) Rh(1) C(29) 16.2(5) . . . . yes O(1) C(1) Rh(1) C(30) 47.5(5) . . . . yes O(1) C(1) Rh(1) C(33) -102.2(7) . . . . yes O(1) C(1) Rh(1) C(34) -66.3(6) . . . . yes O(1) C(1) C(2) C(3) 172.8(5) . . . . yes O(1) C(1) C(2) C(28) 0.7(7) . . . . yes O(1) C(1) C(6) C(5) -179.0(5) . . . . yes O(1) C(1) C(6) C(7) -0.3(8) . . . . yes O(2) C(8) C(9) C(7) 3.4(8) . . . . yes O(2) C(8) C(9) C(10) -176.7(5) . . . . yes O(2) C(8) C(13) C(12) 175.2(6) . . . . yes O(2) C(8) C(13) C(14) -8.3(8) . . . . yes O(3) C(15) C(16) C(14) 7.6(8) . . . . yes O(3) C(15) C(16) C(17) -175.9(5) . . . . yes O(3) C(15) C(20) C(19) 174.6(5) . . . . yes O(3) C(15) C(20) C(21) -5.4(8) . . . . yes O(4) C(22) C(23) C(21) 6.9(8) . . . . yes O(4) C(22) C(23) C(24) -175.4(5) . . . . yes O(4) C(22) C(27) C(26) 176.1(5) . . . . yes O(4) C(22) C(27) C(28) -3.7(8) . . . . yes C(1) Rh(1) C(2) C(3) 127.8(4) . . . . yes C(1) Rh(1) C(2) C(28) -116.4(6) . . . . yes C(1) Rh(1) C(3) C(2) -31.3(3) . . . . yes C(1) Rh(1) C(3) C(4) 101.1(4) . . . . yes C(1) Rh(1) C(4) C(3) -66.3(3) . . . . yes C(1) Rh(1) C(4) C(5) 64.9(3) . . . . yes C(1) Rh(1) C(5) C(4) -101.7(3) . . . . yes C(1) Rh(1) C(5) C(6) 29.1(3) . . . . yes C(1) Rh(1) C(6) C(5) -130.7(5) . . . . yes C(1) Rh(1) C(6) C(7) 116.7(6) . . . . yes C(1) Rh(1) C(29) C(30) 131.1(3) . . . . yes C(1) Rh(1) C(29) C(36) -105.4(5) . . . . yes C(1) Rh(1) C(30) C(29) -57.5(4) . . . . yes C(1) Rh(1) C(30) C(31) -176.6(4) . . . . yes C(1) Rh(1) C(33) C(32) 170.0(5) . . . . yes C(1) Rh(1) C(33) C(34) 50.1(7) . . . . yes C(1) Rh(1) C(34) C(33) -160.1(3) . . . . yes C(1) Rh(1) C(34) C(35) 81.7(5) . . . . yes C(1) C(2) Rh(1) C(3) -127.8(4) . . . . yes C(1) C(2) Rh(1) C(4) -99.8(3) . . . . yes C(1) C(2) Rh(1) C(5) -63.4(3) . . . . yes C(1) C(2) Rh(1) C(6) -27.5(3) . . . . yes C(1) C(2) Rh(1) C(29) 88.2(3) . . . . yes C(1) C(2) Rh(1) C(30) 126.4(3) . . . . yes C(1) C(2) Rh(1) C(33) -148.3(5) . . . . yes C(1) C(2) Rh(1) C(34) 7.6(9) . . . . yes C(1) C(2) C(3) C(4) 9.1(8) . . . . yes C(1) C(2) C(28) C(27) 85.3(6) . . . . yes C(1) C(6) Rh(1) C(2) 28.5(3) . . . . yes C(1) C(6) Rh(1) C(3) 65.7(3) . . . . yes C(1) C(6) Rh(1) C(4) 101.0(3) . . . . yes C(1) C(6) Rh(1) C(5) 130.7(5) . . . . yes C(1) C(6) Rh(1) C(29) -55.4(4) . . . . yes C(1) C(6) Rh(1) C(30) -30.2(5) . . . . yes C(1) C(6) Rh(1) C(33) -174.2(3) . . . . yes C(1) C(6) Rh(1) C(34) -141.7(3) . . . . yes C(1) C(6) C(5) C(4) 3.4(9) . . . . yes C(1) C(6) C(7) C(9) -85.2(6) . . . . yes C(2) Rh(1) C(1) C(6) -133.2(4) . . . . yes C(2) Rh(1) C(3) C(4) 132.3(5) . . . . yes C(2) Rh(1) C(4) C(3) -29.1(3) . . . . yes C(2) Rh(1) C(4) C(5) 102.0(4) . . . . yes C(2) Rh(1) C(5) C(4) -65.3(3) . . . . yes C(2) Rh(1) C(5) C(6) 65.4(3) . . . . yes C(2) Rh(1) C(6) C(5) -102.2(3) . . . . yes C(2) Rh(1) C(6) C(7) 145.2(5) . . . . yes C(2) Rh(1) C(29) C(30) 94.7(4) . . . . yes C(2) Rh(1) C(29) C(36) -141.8(5) . . . . yes C(2) Rh(1) C(30) C(29) -89.8(4) . . . . yes C(2) Rh(1) C(30) C(31) 151.1(5) . . . . yes C(2) Rh(1) C(33) C(32) -71.3(8) . . . . yes C(2) Rh(1) C(33) C(34) 168.9(5) . . . . yes C(2) Rh(1) C(34) C(33) -165.7(6) . . . . yes C(2) Rh(1) C(34) C(35) 76.1(9) . . . . yes C(2) C(1) Rh(1) C(3) 31.4(3) . . . . yes C(2) C(1) Rh(1) C(4) 66.9(3) . . . . yes C(2) C(1) Rh(1) C(5) 103.6(3) . . . . yes C(2) C(1) Rh(1) C(6) 133.2(4) . . . . yes C(2) C(1) Rh(1) C(29) -94.8(3) . . . . yes C(2) C(1) Rh(1) C(30) -63.5(4) . . . . yes C(2) C(1) Rh(1) C(33) 146.8(5) . . . . yes C(2) C(1) Rh(1) C(34) -177.3(3) . . . . yes C(2) C(1) C(6) C(5) 4.9(8) . . . . yes C(2) C(1) C(6) C(7) -176.4(5) . . . . yes C(2) C(3) Rh(1) C(4) -132.3(5) . . . . yes C(2) C(3) Rh(1) C(5) -102.7(4) . . . . yes C(2) C(3) Rh(1) C(6) -66.7(3) . . . . yes C(2) C(3) Rh(1) C(29) 44.7(4) . . . . yes C(2) C(3) Rh(1) C(30) 81.5(4) . . . . yes C(2) C(3) Rh(1) C(33) 171.1(3) . . . . yes C(2) C(3) Rh(1) C(34) -153.3(5) . . . . yes C(2) C(3) C(4) C(5) -0.6(9) . . . . yes C(2) C(28) C(27) C(22) -86.9(6) . . . . yes C(2) C(28) C(27) C(26) 93.2(6) . . . . yes C(3) Rh(1) C(1) C(6) -101.8(3) . . . . yes C(3) Rh(1) C(2) C(28) 115.9(6) . . . . yes C(3) Rh(1) C(4) C(5) 131.2(5) . . . . yes C(3) Rh(1) C(5) C(4) -28.7(3) . . . . yes C(3) Rh(1) C(5) C(6) 102.1(3) . . . . yes C(3) Rh(1) C(6) C(5) -65.0(3) . . . . yes C(3) Rh(1) C(6) C(7) -177.6(5) . . . . yes C(3) Rh(1) C(29) C(30) 69.8(4) . . . . yes C(3) Rh(1) C(29) C(36) -166.7(4) . . . . yes C(3) Rh(1) C(30) C(29) -126.2(3) . . . . yes C(3) Rh(1) C(30) C(31) 114.7(5) . . . . yes C(3) Rh(1) C(33) C(32) -85.6(5) . . . . yes C(3) Rh(1) C(33) C(34) 154.5(4) . . . . yes C(3) Rh(1) C(34) C(33) -53.3(7) . . . . yes C(3) Rh(1) C(34) C(35) -171.5(5) . . . . yes C(3) C(2) Rh(1) C(4) 27.9(3) . . . . yes C(3) C(2) Rh(1) C(5) 64.4(3) . . . . yes C(3) C(2) Rh(1) C(6) 100.3(3) . . . . yes C(3) C(2) Rh(1) C(29) -144.1(4) . . . . yes C(3) C(2) Rh(1) C(30) -105.8(4) . . . . yes C(3) C(2) Rh(1) C(33) -20.5(7) . . . . yes C(3) C(2) Rh(1) C(34) 135.4(7) . . . . yes C(3) C(2) C(1) C(6) -11.1(7) . . . . yes C(3) C(2) C(28) C(27) -86.7(6) . . . . yes C(3) C(4) Rh(1) C(5) -131.2(5) . . . . yes C(3) C(4) Rh(1) C(6) -101.9(4) . . . . yes C(3) C(4) Rh(1) C(29) -6.7(8) . . . . yes C(3) C(4) Rh(1) C(30) 46.7(5) . . . . yes C(3) C(4) Rh(1) C(33) 134.5(4) . . . . yes C(3) C(4) Rh(1) C(34) 169.3(3) . . . . yes C(3) C(4) C(5) C(6) -5.8(9) . . . . yes C(4) Rh(1) C(1) C(6) -66.3(3) . . . . yes C(4) Rh(1) C(2) C(28) 143.8(5) . . . . yes C(4) Rh(1) C(5) C(6) 130.8(5) . . . . yes C(4) Rh(1) C(6) C(5) -29.7(3) . . . . yes C(4) Rh(1) C(6) C(7) -142.3(5) . . . . yes C(4) Rh(1) C(29) C(30) 74.4(7) . . . . yes C(4) Rh(1) C(29) C(36) -162.1(6) . . . . yes C(4) Rh(1) C(30) C(29) -151.8(3) . . . . yes C(4) Rh(1) C(30) C(31) 89.2(5) . . . . yes C(4) Rh(1) C(33) C(32) -114.7(5) . . . . yes C(4) Rh(1) C(33) C(34) 125.5(4) . . . . yes C(4) Rh(1) C(34) C(33) -66.8(4) . . . . yes C(4) Rh(1) C(34) C(35) 175.0(5) . . . . yes C(4) C(3) Rh(1) C(5) 29.7(3) . . . . yes C(4) C(3) Rh(1) C(6) 65.7(3) . . . . yes C(4) C(3) Rh(1) C(29) 177.1(4) . . . . yes C(4) C(3) Rh(1) C(30) -146.1(4) . . . . yes C(4) C(3) Rh(1) C(33) -56.5(4) . . . . yes C(4) C(3) Rh(1) C(34) -20.9(7) . . . . yes C(4) C(3) C(2) C(28) -179.1(5) . . . . yes C(4) C(5) Rh(1) C(6) -130.8(5) . . . . yes C(4) C(5) Rh(1) C(29) -142.1(4) . . . . yes C(4) C(5) Rh(1) C(30) -7(1) . . . . yes C(4) C(5) Rh(1) C(33) 92.6(3) . . . . yes C(4) C(5) Rh(1) C(34) 130.7(3) . . . . yes C(4) C(5) C(6) C(7) -175.2(6) . . . . yes C(5) Rh(1) C(1) C(6) -29.6(3) . . . . yes C(5) Rh(1) C(2) C(28) -179.8(5) . . . . yes C(5) Rh(1) C(6) C(7) -112.6(6) . . . . yes C(5) Rh(1) C(29) C(30) 166.6(4) . . . . yes C(5) Rh(1) C(29) C(36) -69.9(6) . . . . yes C(5) Rh(1) C(30) C(29) -145.5(10) . . . . yes C(5) Rh(1) C(30) C(31) 95(1) . . . . yes C(5) Rh(1) C(33) C(32) -151.5(5) . . . . yes C(5) Rh(1) C(33) C(34) 88.6(4) . . . . yes C(5) Rh(1) C(34) C(33) -97.7(4) . . . . yes C(5) Rh(1) C(34) C(35) 144.1(5) . . . . yes C(5) C(4) Rh(1) C(6) 29.3(3) . . . . yes C(5) C(4) Rh(1) C(29) 124.4(7) . . . . yes C(5) C(4) Rh(1) C(30) 177.9(3) . . . . yes C(5) C(4) Rh(1) C(33) -94.3(3) . . . . yes C(5) C(4) Rh(1) C(34) -59.5(4) . . . . yes C(5) C(6) Rh(1) C(29) 173.9(3) . . . . yes C(5) C(6) Rh(1) C(30) -160.9(4) . . . . yes C(5) C(6) Rh(1) C(33) 55.1(4) . . . . yes C(5) C(6) Rh(1) C(34) 87.6(4) . . . . yes C(5) C(6) C(7) C(9) 93.4(6) . . . . yes C(6) Rh(1) C(2) C(28) -143.9(5) . . . . yes C(6) Rh(1) C(29) C(30) 159.3(3) . . . . yes C(6) Rh(1) C(29) C(36) -77.2(5) . . . . yes C(6) Rh(1) C(30) C(29) -38.7(6) . . . . yes C(6) Rh(1) C(30) C(31) -157.7(4) . . . . yes C(6) Rh(1) C(33) C(32) 179.4(4) . . . . yes C(6) Rh(1) C(33) C(34) 59.5(4) . . . . yes C(6) Rh(1) C(34) C(33) -133.7(4) . . . . yes C(6) Rh(1) C(34) C(35) 108.1(5) . . . . yes C(6) C(1) Rh(1) C(29) 131.9(3) . . . . yes C(6) C(1) Rh(1) C(30) 163.3(3) . . . . yes C(6) C(1) Rh(1) C(33) 13.5(7) . . . . yes C(6) C(1) Rh(1) C(34) 49.5(4) . . . . yes C(6) C(1) C(2) C(28) 176.9(5) . . . . yes C(6) C(5) Rh(1) C(29) -11.4(6) . . . . yes C(6) C(5) Rh(1) C(30) 122(1) . . . . yes C(6) C(5) Rh(1) C(33) -136.6(3) . . . . yes C(6) C(5) Rh(1) C(34) -98.5(3) . . . . yes C(6) C(7) C(9) C(8) 88.3(6) . . . . yes C(6) C(7) C(9) C(10) -91.6(6) . . . . yes C(7) C(6) Rh(1) C(29) 61.3(5) . . . . yes C(7) C(6) Rh(1) C(30) 86.5(6) . . . . yes C(7) C(6) Rh(1) C(33) -57.5(6) . . . . yes C(7) C(6) Rh(1) C(34) -25.0(5) . . . . yes C(7) C(9) C(8) C(13) -177.8(5) . . . . yes C(7) C(9) C(10) C(11) -179.6(5) . . . . yes C(8) C(9) C(10) C(11) 0.5(9) . . . . yes C(8) C(13) C(12) C(11) 2.7(10) . . . . yes C(8) C(13) C(14) C(16) -84.7(8) . . . . yes C(9) C(8) C(13) C(12) -3.7(9) . . . . yes C(9) C(8) C(13) C(14) 172.8(5) . . . . yes C(9) C(10) C(11) C(12) -1.5(9) . . . . yes C(10) C(9) C(8) C(13) 2.1(8) . . . . yes C(10) C(11) C(12) C(13) 0(1) . . . . yes C(11) C(12) C(13) C(14) -173.7(6) . . . . yes C(12) C(13) C(14) C(16) 91.7(7) . . . . yes C(13) C(14) C(16) C(15) 98.8(7) . . . . yes C(13) C(14) C(16) C(17) -77.6(8) . . . . yes C(14) C(16) C(15) C(20) -174.4(5) . . . . yes C(14) C(16) C(17) C(18) 177.8(6) . . . . yes C(15) C(16) C(17) C(18) 1.2(10) . . . . yes C(15) C(20) C(19) C(18) 1.3(9) . . . . yes C(15) C(20) C(21) C(23) -99.6(6) . . . . yes C(16) C(15) C(20) C(19) -3.3(8) . . . . yes C(16) C(15) C(20) C(21) 176.7(5) . . . . yes C(16) C(17) C(18) C(19) -3(1) . . . . yes C(17) C(16) C(15) C(20) 2.0(8) . . . . yes C(17) C(18) C(19) C(20) 1(1) . . . . yes C(18) C(19) C(20) C(21) -178.7(6) . . . . yes C(19) C(20) C(21) C(23) 80.4(6) . . . . yes C(20) C(21) C(23) C(22) 82.0(7) . . . . yes C(20) C(21) C(23) C(24) -95.6(6) . . . . yes C(21) C(23) C(22) C(27) -174.0(5) . . . . yes C(21) C(23) C(24) C(25) 175.6(6) . . . . yes C(22) C(23) C(24) C(25) -2.1(9) . . . . yes C(22) C(27) C(26) C(25) 0.4(8) . . . . yes C(23) C(22) C(27) C(26) -2.9(8) . . . . yes C(23) C(22) C(27) C(28) 177.3(5) . . . . yes C(23) C(24) C(25) C(26) -0.3(10) . . . . yes C(24) C(23) C(22) C(27) 3.7(8) . . . . yes C(24) C(25) C(26) C(27) 1.2(9) . . . . yes C(25) C(26) C(27) C(28) -179.7(5) . . . . yes C(28) C(2) Rh(1) C(29) -28.2(5) . . . . yes C(28) C(2) Rh(1) C(30) 10.0(5) . . . . yes C(28) C(2) Rh(1) C(33) 95.3(7) . . . . yes C(28) C(2) Rh(1) C(34) -108.8(8) . . . . yes C(29) Rh(1) C(30) C(31) -119.1(6) . . . . yes C(29) Rh(1) C(33) C(32) 52.1(5) . . . . yes C(29) Rh(1) C(33) C(34) -67.8(4) . . . . yes C(29) Rh(1) C(34) C(33) 111.7(4) . . . . yes C(29) Rh(1) C(34) C(35) -6.5(5) . . . . yes C(29) C(30) Rh(1) C(33) 112.1(4) . . . . yes C(29) C(30) Rh(1) C(34) 75.5(4) . . . . yes C(29) C(30) C(31) C(32) -86.3(8) . . . . yes C(29) C(36) C(35) C(34) 27.9(10) . . . . yes C(30) Rh(1) C(29) C(36) 123.5(6) . . . . yes C(30) Rh(1) C(33) C(32) 17.1(5) . . . . yes C(30) Rh(1) C(33) C(34) -102.8(4) . . . . yes C(30) Rh(1) C(34) C(33) 74.7(4) . . . . yes C(30) Rh(1) C(34) C(35) -43.5(5) . . . . yes C(30) C(29) Rh(1) C(33) -67.2(4) . . . . yes C(30) C(29) Rh(1) C(34) -102.1(4) . . . . yes C(30) C(29) C(36) C(35) 49.8(10) . . . . yes C(30) C(31) C(32) C(33) 20.0(9) . . . . yes C(31) C(30) Rh(1) C(33) -7.0(5) . . . . yes C(31) C(30) Rh(1) C(34) -43.6(5) . . . . yes C(31) C(30) C(29) C(36) 2(1) . . . . yes C(31) C(32) C(33) C(34) 55.3(9) . . . . yes C(32) C(33) Rh(1) C(34) 119.9(6) . . . . yes C(32) C(33) C(34) C(35) 1.5(9) . . . . yes C(33) Rh(1) C(29) C(36) 56.2(5) . . . . yes C(33) Rh(1) C(34) C(35) -118.2(7) . . . . yes C(33) C(34) C(35) C(36) -90.7(8) . . . . yes C(34) Rh(1) C(29) C(36) 21.4(5) . . . . yes C(34) Rh(1) C(29) C(36) 21.4(5) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(1) 3.543(5) . . ? Cl(1) C(6) 3.596(6) . . ? O(1) C(38) 3.26(1) . 3_555 ? O(3) C(5) 3.406(6) . 4_454 ? C(4) C(20) 3.542(7) . 4_555 ? C(5) C(15) 3.493(7) . 4_555 ? C(23) C(30) 3.445(8) . 3_555 ? C(28) C(28) 3.41(1) . 3_555 ? #------------------------------------------------------------------------------ loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_site_distance_DH _geom_hbond_site_distance_HA _geom_hbond_site_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O2 H1 O1 . . . 0.949 1.738 2.591(5) 147.943 no O4 H3 O1 . . . 1.025 1.550 2.542(4) 160.881 no O1 O2 2.591(5) . . . 0.1913 0.1344 -0.1132 160.881 no O1 O4 2.542(4) . . . 0.1463 0.0681 -0.0793 160.881 no O3 O2 2.881(5) . . . 0.2683 0.0254 -0.1912 160.881 no O3 O4 2.828(5) . . . 0.2271 -0.0331 -0.1599 160.881 no #------------------------------------------------------------------------------ #===END data_[{(cod)Rh}2(h6:h2-L1H2)]$Ba$(JH2Cl2(3a$Ba$(JH2Cl2) _database_code_CSD 182158 _audit_creation_date 'Fri Nov 2 15:02:59 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C45 H48 Cl2 O4 Rh2 ' _chemical_formula_moiety '?' _chemical_formula_weight 929.59 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 8.800(3) _cell_length_b 19.972(3) _cell_length_c 22.563(3) _cell_angle_alpha 90 _cell_angle_beta 100.86(2) _cell_angle_gamma 90 _cell_volume 3894(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.9 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 294.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'XDIM' _exptl_crystal_colour 'lightbrownXDIM' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.585 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.026 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.851 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 9507 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.42 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8941 _reflns_number_gt 5537 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.0422 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5537 _refine_ls_number_parameters 488 _refine_ls_goodness_of_fit_ref 1.422 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 0.92 _refine_diff_density_min -0.70 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0054(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.28613(5) 0.31861(2) 0.34939(2) 0.0324(1) Uani 1.00 d . . . Rh(2) Rh -0.04251(5) 0.52880(2) 0.33807(2) 0.0329(1) Uani 1.00 d . . . Cl(1) Cl -0.1229(3) 0.31447(10) 0.01817(10) 0.0945(7) Uani 1.00 d . . . Cl(2) Cl 0.1459(3) 0.3448(2) 0.1019(1) 0.109(1) Uani 0.75 d P . . Cl(3) Cl 0.106(1) 0.4013(6) 0.1165(5) 0.115(4) Uani 0.25 d P . . O(1) O 0.0042(4) 0.4275(2) 0.3431(1) 0.0360(10) Uani 1.00 d . . . O(2) O -0.0095(4) 0.5305(2) 0.2485(1) 0.0416(10) Uani 1.00 d . . . O(3) O -0.2761(4) 0.5244(2) 0.1890(2) 0.045(1) Uani 1.00 d . . . O(4) O -0.2897(4) 0.4140(2) 0.2510(2) 0.052(1) Uani 1.00 d . . . C(1) C 0.0807(5) 0.3928(2) 0.3106(2) 0.031(1) Uani 1.00 d . . . C(2) C 0.0268(5) 0.3257(2) 0.2916(2) 0.034(1) Uani 1.00 d . . . C(3) C 0.1166(6) 0.2846(2) 0.2630(2) 0.039(1) Uani 1.00 d . . . C(4) C 0.2599(7) 0.3069(3) 0.2506(2) 0.044(2) Uani 1.00 d . . . C(5) C 0.3068(6) 0.3739(3) 0.2629(2) 0.040(2) Uani 1.00 d . . . C(6) C 0.2229(5) 0.4162(2) 0.2938(2) 0.032(1) Uani 1.00 d . . . C(7) C 0.2832(6) 0.4858(3) 0.3089(2) 0.037(1) Uani 1.00 d . . . C(8) C 0.1132(6) 0.5499(2) 0.2254(2) 0.033(1) Uani 1.00 d . . . C(9) C 0.2624(5) 0.5313(2) 0.2541(2) 0.035(1) Uani 1.00 d . . . C(10) C 0.3891(6) 0.5508(3) 0.2299(3) 0.045(2) Uani 1.00 d . . . C(11) C 0.3694(7) 0.5878(3) 0.1770(3) 0.052(2) Uani 1.00 d . . . C(12) C 0.2226(7) 0.6055(3) 0.1490(2) 0.047(2) Uani 1.00 d . . . C(13) C 0.0934(6) 0.5876(2) 0.1718(2) 0.038(1) Uani 1.00 d . . . C(14) C -0.0669(6) 0.6074(3) 0.1390(2) 0.046(2) Uani 1.00 d . . . C(15) C -0.2649(6) 0.5134(3) 0.1303(2) 0.041(2) Uani 1.00 d . . . C(16) C -0.1628(6) 0.5522(3) 0.1036(2) 0.043(2) Uani 1.00 d . . . C(17) C -0.1574(7) 0.5397(3) 0.0438(2) 0.053(2) Uani 1.00 d . . . C(18) C -0.2505(7) 0.4915(3) 0.0105(2) 0.055(2) Uani 1.00 d . . . C(19) C -0.3501(7) 0.4552(3) 0.0370(2) 0.050(2) Uani 1.00 d . . . C(20) C -0.3593(6) 0.4640(3) 0.0975(2) 0.044(2) Uani 1.00 d . . . C(21) C -0.4688(6) 0.4222(3) 0.1271(2) 0.048(2) Uani 1.00 d . . . C(22) C -0.3117(5) 0.3583(3) 0.2160(2) 0.039(2) Uani 1.00 d . . . C(23) C -0.4018(6) 0.3582(3) 0.1575(2) 0.043(2) Uani 1.00 d . . . C(24) C -0.4278(6) 0.2969(3) 0.1286(3) 0.053(2) Uani 1.00 d . . . C(25) C -0.3701(7) 0.2384(3) 0.1555(3) 0.059(2) Uani 1.00 d . . . C(26) C -0.2773(6) 0.2393(3) 0.2125(3) 0.047(2) Uani 1.00 d . . . C(27) C -0.2440(6) 0.2997(3) 0.2429(2) 0.040(1) Uani 1.00 d . . . C(28) C -0.1301(6) 0.3025(2) 0.3025(2) 0.038(1) Uani 1.00 d . . . C(29) C 0.4149(7) 0.2314(3) 0.3849(3) 0.055(2) Uani 1.00 d . . . C(30) C 0.5149(7) 0.2813(3) 0.3747(3) 0.056(2) Uani 1.00 d . . . C(31) C 0.6075(7) 0.3255(4) 0.4232(3) 0.074(2) Uani 1.00 d . . . C(32) C 0.5124(9) 0.3578(4) 0.4639(3) 0.079(3) Uani 1.00 d . . . C(33) C 0.3466(8) 0.3667(3) 0.4354(2) 0.055(2) Uani 1.00 d . . . C(34) C 0.2343(7) 0.3196(3) 0.4382(2) 0.056(2) Uani 1.00 d . . . C(35) C 0.2619(9) 0.2527(4) 0.4685(3) 0.075(2) Uani 1.00 d . . . C(36) C 0.3858(8) 0.2128(3) 0.4481(3) 0.070(2) Uani 1.00 d . . . C(37) C -0.0086(9) 0.6310(3) 0.3472(3) 0.065(2) Uani 1.00 d . . . C(38) C -0.1622(9) 0.6198(3) 0.3257(3) 0.069(2) Uani 1.00 d . . . C(39) C -0.286(1) 0.6246(5) 0.3633(4) 0.107(4) Uani 1.00 d . . . C(40) C -0.2895(9) 0.5697(5) 0.4054(4) 0.103(3) Uani 1.00 d . . . C(41) C -0.1628(7) 0.5180(3) 0.4093(3) 0.054(2) Uani 1.00 d . . . C(42) C -0.0076(7) 0.5319(3) 0.4327(2) 0.053(2) Uani 1.00 d . . . C(43) C 0.0493(9) 0.5990(4) 0.4567(3) 0.090(3) Uani 1.00 d . . . C(44) C 0.060(1) 0.6496(4) 0.4105(4) 0.106(3) Uani 1.00 d . . . C(45) C -0.0510(8) 0.3471(4) 0.0919(3) 0.082(3) Uani 1.00 d . . . H(1) H -0.1840 0.5351 0.2065 0.0590 Uiso 1.00 calc . . . H(2) H -0.3011 0.4504 0.2309 0.0590 Uiso 1.00 calc . . . H(3) H 0.0816 0.2407 0.2514 0.0467 Uiso 1.00 calc . . . H(4) H 0.3245 0.2768 0.2341 0.0523 Uiso 1.00 calc . . . H(5) H 0.3964 0.3903 0.2499 0.0480 Uiso 1.00 calc . . . H(6) H 0.2291 0.5046 0.3376 0.0445 Uiso 1.00 calc . . . H(7) H 0.3903 0.4831 0.3259 0.0445 Uiso 1.00 calc . . . H(8) H 0.4904 0.5388 0.2498 0.0541 Uiso 1.00 calc . . . H(9) H 0.4564 0.6006 0.1603 0.0623 Uiso 1.00 calc . . . H(10) H 0.2095 0.6308 0.1128 0.0558 Uiso 1.00 calc . . . H(11) H -0.1226 0.6238 0.1682 0.0556 Uiso 1.00 calc . . . H(12) H -0.0554 0.6422 0.1115 0.0556 Uiso 1.00 calc . . . H(13) H -0.0881 0.5648 0.0249 0.0637 Uiso 1.00 calc . . . H(14) H -0.2447 0.4840 -0.0306 0.0663 Uiso 1.00 calc . . . H(15) H -0.4150 0.4230 0.0137 0.0603 Uiso 1.00 calc . . . H(16) H -0.5025 0.4492 0.1568 0.0578 Uiso 1.00 calc . . . H(17) H -0.5551 0.4105 0.0969 0.0578 Uiso 1.00 calc . . . H(18) H -0.4875 0.2954 0.0889 0.0640 Uiso 1.00 calc . . . H(19) H -0.3937 0.1970 0.1351 0.0706 Uiso 1.00 calc . . . H(20) H -0.2365 0.1987 0.2308 0.0568 Uiso 1.00 calc . . . H(21) H -0.1202 0.2592 0.3203 0.0458 Uiso 1.00 calc . . . H(22) H -0.1669 0.3329 0.3289 0.0458 Uiso 1.00 calc . . . H(23) H 0.3609 0.2072 0.3511 0.0660 Uiso 1.00 calc . . . H(24) H 0.5270 0.2885 0.3342 0.0676 Uiso 1.00 calc . . . H(25) H 0.6848 0.2988 0.4473 0.0891 Uiso 1.00 calc . . . H(26) H 0.6554 0.3598 0.4041 0.0891 Uiso 1.00 calc . . . H(27) H 0.5175 0.3306 0.4988 0.0948 Uiso 1.00 calc . . . H(28) H 0.5552 0.4006 0.4754 0.0948 Uiso 1.00 calc . . . H(29) H 0.3169 0.4071 0.4142 0.0655 Uiso 1.00 calc . . . H(30) H 0.1312 0.3302 0.4195 0.0675 Uiso 1.00 calc . . . H(31) H 0.2908 0.2598 0.5108 0.0902 Uiso 1.00 calc . . . H(32) H 0.1683 0.2279 0.4602 0.0902 Uiso 1.00 calc . . . H(33) H 0.3572 0.1669 0.4477 0.0843 Uiso 1.00 calc . . . H(34) H 0.4794 0.2192 0.4763 0.0843 Uiso 1.00 calc . . . H(35) H 0.0599 0.6266 0.3195 0.0778 Uiso 1.00 calc . . . H(36) H -0.1928 0.6082 0.2844 0.0822 Uiso 1.00 calc . . . H(37) H -0.2705 0.6650 0.3858 0.1279 Uiso 1.00 calc . . . H(38) H -0.3834 0.6261 0.3366 0.1279 Uiso 1.00 calc . . . H(39) H -0.2832 0.5885 0.4445 0.1232 Uiso 1.00 calc . . . H(40) H -0.3857 0.5472 0.3939 0.1232 Uiso 1.00 calc . . . H(41) H -0.1899 0.4741 0.3950 0.0651 Uiso 1.00 calc . . . H(42) H 0.0657 0.4968 0.4335 0.0638 Uiso 1.00 calc . . . H(43) H -0.0194 0.6152 0.4811 0.1075 Uiso 1.00 calc . . . H(44) H 0.1494 0.5932 0.4807 0.1075 Uiso 1.00 calc . . . H(45) H 0.1668 0.6591 0.4121 0.1275 Uiso 1.00 calc . . . H(46) H 0.0094 0.6889 0.4204 0.1275 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) 0.0316(2) 0.0367(2) 0.0285(2) 0.0046(2) 0.0046(2) 0.0003(2) Rh(2) 0.0369(2) 0.0342(2) 0.0288(2) 0.0004(2) 0.0092(2) -0.0023(2) Cl(1) 0.120(2) 0.075(1) 0.085(1) 0.003(1) 0.011(1) 0.011(1) Cl(2) 0.059(2) 0.195(4) 0.069(2) -0.003(2) 0.004(1) 0.003(2) Cl(3) 0.141(9) 0.107(8) 0.085(7) -0.024(7) -0.011(6) 0.027(6) O(1) 0.041(2) 0.033(2) 0.036(2) 0.000(2) 0.014(2) -0.001(2) O(2) 0.029(2) 0.065(2) 0.031(2) -0.004(2) 0.007(1) 0.006(2) O(3) 0.031(2) 0.064(2) 0.037(2) -0.002(2) 0.004(2) -0.003(2) O(4) 0.063(3) 0.045(2) 0.041(2) 0.004(2) -0.006(2) -0.002(2) C(1) 0.032(3) 0.036(3) 0.024(2) 0.004(2) 0.005(2) 0.006(2) C(2) 0.033(3) 0.039(3) 0.027(2) 0.000(2) -0.001(2) 0.003(2) C(3) 0.047(3) 0.036(3) 0.031(3) 0.004(2) 0.001(2) -0.004(2) C(4) 0.052(3) 0.049(3) 0.030(3) 0.011(3) 0.009(2) -0.006(2) C(5) 0.039(3) 0.053(3) 0.028(3) 0.006(3) 0.009(2) 0.008(2) C(6) 0.033(3) 0.036(3) 0.025(2) 0.003(2) 0.001(2) 0.004(2) C(7) 0.032(3) 0.044(3) 0.034(3) -0.003(2) 0.002(2) 0.004(2) C(8) 0.038(3) 0.034(3) 0.028(3) -0.001(2) 0.009(2) 0.000(2) C(9) 0.034(3) 0.035(3) 0.036(3) 0.001(2) 0.009(2) 0.001(2) C(10) 0.036(3) 0.044(3) 0.057(4) 0.000(2) 0.014(3) 0.007(3) C(11) 0.047(3) 0.048(3) 0.066(4) -0.005(3) 0.024(3) 0.013(3) C(12) 0.054(4) 0.043(3) 0.045(3) -0.005(3) 0.018(3) 0.015(3) C(13) 0.041(3) 0.033(3) 0.039(3) 0.002(2) 0.009(2) 0.002(2) C(14) 0.052(3) 0.047(3) 0.042(3) 0.004(3) 0.012(3) 0.012(3) C(15) 0.033(3) 0.054(4) 0.034(3) 0.009(2) 0.000(2) 0.004(2) C(16) 0.041(3) 0.050(3) 0.035(3) 0.013(3) 0.000(2) 0.010(2) C(17) 0.058(4) 0.066(4) 0.037(3) 0.007(3) 0.013(3) 0.013(3) C(18) 0.068(4) 0.065(4) 0.031(3) 0.011(3) 0.003(3) -0.001(3) C(19) 0.055(4) 0.053(4) 0.038(3) 0.003(3) -0.002(3) 0.000(3) C(20) 0.036(3) 0.052(3) 0.042(3) 0.008(3) -0.001(2) 0.007(3) C(21) 0.029(3) 0.066(4) 0.045(3) -0.004(3) -0.006(2) -0.001(3) C(22) 0.027(3) 0.047(3) 0.045(3) -0.008(2) 0.008(2) -0.001(3) C(23) 0.026(3) 0.055(4) 0.046(3) -0.006(2) 0.006(2) -0.001(3) C(24) 0.042(3) 0.068(4) 0.047(4) -0.015(3) 0.002(3) -0.013(3) C(25) 0.055(4) 0.050(4) 0.072(5) -0.020(3) 0.011(3) -0.021(3) C(26) 0.045(3) 0.041(3) 0.057(4) -0.007(3) 0.011(3) -0.003(3) C(27) 0.029(3) 0.042(3) 0.050(3) -0.006(2) 0.011(2) 0.000(2) C(28) 0.035(3) 0.037(3) 0.042(3) -0.002(2) 0.007(2) 0.008(2) C(29) 0.055(4) 0.049(4) 0.054(4) 0.011(3) -0.008(3) -0.004(3) C(30) 0.040(3) 0.080(5) 0.046(4) 0.014(3) 0.002(3) 0.009(3) C(31) 0.044(4) 0.087(5) 0.083(5) -0.017(4) -0.012(4) 0.017(4) C(32) 0.075(5) 0.097(6) 0.058(4) -0.018(4) -0.004(4) -0.016(4) C(33) 0.073(4) 0.055(4) 0.033(3) 0.004(3) 0.000(3) -0.001(3) C(34) 0.050(4) 0.091(5) 0.027(3) 0.010(4) 0.004(3) 0.006(3) C(35) 0.088(5) 0.091(5) 0.047(4) -0.016(5) 0.014(4) 0.006(4) C(36) 0.065(4) 0.062(4) 0.073(5) -0.011(4) -0.013(4) 0.030(4) C(37) 0.094(6) 0.038(3) 0.064(5) 0.002(3) 0.020(4) -0.002(3) C(38) 0.092(5) 0.051(4) 0.064(4) 0.030(4) 0.018(4) -0.008(3) C(39) 0.094(6) 0.107(7) 0.121(8) 0.042(6) 0.027(6) -0.024(6) C(40) 0.065(5) 0.162(9) 0.094(6) 0.014(6) 0.050(5) -0.018(6) C(41) 0.059(4) 0.068(4) 0.041(3) -0.014(3) 0.022(3) -0.021(3) C(42) 0.071(4) 0.058(4) 0.033(3) 0.001(3) 0.015(3) -0.008(3) C(43) 0.111(6) 0.096(6) 0.057(5) -0.043(5) 0.005(4) -0.031(4) C(44) 0.163(9) 0.073(5) 0.078(6) -0.048(6) 0.012(6) -0.023(5) C(45) 0.057(4) 0.112(6) 0.077(5) 0.002(4) 0.010(4) -0.015(5) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution DirectMethod _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) C(1) 2.373(4) . . yes Rh(1) C(2) 2.409(5) . . yes Rh(1) C(3) 2.322(5) . . yes Rh(1) C(4) 2.210(5) . . yes Rh(1) C(5) 2.280(5) . . yes Rh(1) C(6) 2.328(4) . . yes Rh(1) C(29) 2.148(6) . . yes Rh(1) C(30) 2.122(6) . . yes Rh(1) C(33) 2.141(6) . . yes Rh(1) C(34) 2.137(5) . . yes Rh(2) O(1) 2.063(3) . . yes Rh(2) O(2) 2.095(3) . . yes Rh(2) C(37) 2.068(6) . . yes Rh(2) C(38) 2.092(6) . . yes Rh(2) C(41) 2.095(5) . . yes Rh(2) C(42) 2.101(5) . . yes Cl(1) C(45) 1.788(7) . . yes Cl(2) Cl(3) 1.25(1) . . yes Cl(2) C(45) 1.705(7) . . yes Cl(3) C(45) 1.76(1) . . yes O(1) C(1) 1.287(5) . . yes O(2) C(8) 1.342(5) . . yes O(3) C(15) 1.365(6) . . yes O(4) C(22) 1.357(6) . . yes C(1) C(2) 1.458(7) . . yes C(1) C(6) 1.452(6) . . yes C(2) C(3) 1.381(7) . . yes C(2) C(28) 1.520(7) . . yes C(3) C(4) 1.413(7) . . yes C(4) C(5) 1.413(7) . . yes C(5) C(6) 1.392(7) . . yes C(6) C(7) 1.504(6) . . yes C(7) C(9) 1.518(7) . . yes C(8) C(9) 1.400(7) . . yes C(8) C(13) 1.406(6) . . yes C(9) C(10) 1.386(7) . . yes C(10) C(11) 1.387(7) . . yes C(11) C(12) 1.373(8) . . yes C(12) C(13) 1.381(7) . . yes C(13) C(14) 1.518(7) . . yes C(14) C(16) 1.520(8) . . yes C(15) C(16) 1.405(7) . . yes C(15) C(20) 1.407(7) . . yes C(16) C(17) 1.383(7) . . yes C(17) C(18) 1.388(8) . . yes C(18) C(19) 1.361(8) . . yes C(19) C(20) 1.394(7) . . yes C(20) C(21) 1.520(7) . . yes C(21) C(23) 1.517(8) . . yes C(22) C(23) 1.406(7) . . yes C(22) C(27) 1.400(7) . . yes C(23) C(24) 1.386(8) . . yes C(24) C(25) 1.369(8) . . yes C(25) C(26) 1.387(8) . . yes C(26) C(27) 1.389(7) . . yes C(27) C(28) 1.520(7) . . yes C(29) C(30) 1.376(8) . . yes C(29) C(36) 1.543(9) . . yes C(30) C(31) 1.519(9) . . yes C(31) C(32) 1.499(10) . . yes C(32) C(33) 1.490(9) . . yes C(33) C(34) 1.375(8) . . yes C(34) C(35) 1.498(9) . . yes C(35) C(36) 1.492(10) . . yes C(37) C(38) 1.366(9) . . yes C(37) C(44) 1.491(9) . . yes C(38) C(39) 1.50(1) . . yes C(39) C(40) 1.46(1) . . yes C(40) C(41) 1.51(1) . . yes C(41) C(42) 1.397(8) . . yes C(42) C(43) 1.495(9) . . yes C(43) C(44) 1.47(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 C(1) Rh(1) C(2) 35.5(2) . . . yes C(1) Rh(1) C(3) 63.2(2) . . . yes C(1) Rh(1) C(4) 76.5(2) . . . yes C(1) Rh(1) C(5) 63.9(2) . . . yes C(1) Rh(1) C(6) 36.0(2) . . . yes C(1) Rh(1) C(29) 162.8(2) . . . yes C(1) Rh(1) C(30) 159.5(2) . . . yes C(1) Rh(1) C(33) 95.5(2) . . . yes C(1) Rh(1) C(34) 93.3(2) . . . yes C(2) Rh(1) C(3) 33.9(2) . . . yes C(2) Rh(1) C(4) 63.4(2) . . . yes C(2) Rh(1) C(5) 74.2(2) . . . yes C(2) Rh(1) C(6) 63.5(2) . . . yes C(2) Rh(1) C(29) 129.0(2) . . . yes C(2) Rh(1) C(30) 156.9(2) . . . yes C(2) Rh(1) C(33) 120.8(2) . . . yes C(2) Rh(1) C(34) 99.2(2) . . . yes C(3) Rh(1) C(4) 36.2(2) . . . yes C(3) Rh(1) C(5) 64.2(2) . . . yes C(3) Rh(1) C(6) 75.0(2) . . . yes C(3) Rh(1) C(29) 106.7(2) . . . yes C(3) Rh(1) C(30) 123.4(2) . . . yes C(3) Rh(1) C(33) 154.6(2) . . . yes C(3) Rh(1) C(34) 125.0(2) . . . yes C(4) Rh(1) C(5) 36.7(2) . . . yes C(4) Rh(1) C(6) 64.9(2) . . . yes C(4) Rh(1) C(29) 103.8(2) . . . yes C(4) Rh(1) C(30) 98.5(2) . . . yes C(4) Rh(1) C(33) 157.3(2) . . . yes C(4) Rh(1) C(34) 161.2(2) . . . yes C(5) Rh(1) C(6) 35.1(2) . . . yes C(5) Rh(1) C(29) 126.2(2) . . . yes C(5) Rh(1) C(30) 100.1(2) . . . yes C(5) Rh(1) C(33) 120.8(2) . . . yes C(5) Rh(1) C(34) 149.7(2) . . . yes C(6) Rh(1) C(29) 159.3(2) . . . yes C(6) Rh(1) C(30) 123.9(2) . . . yes C(6) Rh(1) C(33) 96.1(2) . . . yes C(6) Rh(1) C(34) 115.2(2) . . . yes C(29) Rh(1) C(30) 37.6(2) . . . yes C(29) Rh(1) C(33) 90.1(2) . . . yes C(29) Rh(1) C(34) 81.3(2) . . . yes C(30) Rh(1) C(33) 81.5(2) . . . yes C(30) Rh(1) C(34) 96.3(2) . . . yes C(33) Rh(1) C(34) 37.5(2) . . . yes O(1) Rh(2) O(2) 90.4(1) . . . yes O(1) Rh(2) C(37) 159.9(2) . . . yes O(1) Rh(2) C(38) 161.6(2) . . . yes O(1) Rh(2) C(41) 88.9(2) . . . yes O(1) Rh(2) C(42) 89.0(2) . . . yes O(2) Rh(2) C(37) 92.1(2) . . . yes O(2) Rh(2) C(38) 90.9(2) . . . yes O(2) Rh(2) C(41) 157.4(2) . . . yes O(2) Rh(2) C(42) 163.7(2) . . . yes C(37) Rh(2) C(38) 38.3(3) . . . yes C(37) Rh(2) C(41) 96.3(2) . . . yes C(37) Rh(2) C(42) 83.1(2) . . . yes C(38) Rh(2) C(41) 82.9(3) . . . yes C(38) Rh(2) C(42) 94.8(2) . . . yes C(41) Rh(2) C(42) 38.9(2) . . . yes Cl(3) Cl(2) C(45) 71.1(6) . . . yes Cl(2) Cl(3) C(45) 66.7(5) . . . yes Rh(2) O(1) C(1) 128.0(3) . . . yes Rh(2) O(2) C(8) 130.3(3) . . . yes Rh(1) C(1) O(1) 124.8(3) . . . yes Rh(1) C(1) C(2) 73.6(3) . . . yes Rh(1) C(1) C(6) 70.3(3) . . . yes O(1) C(1) C(2) 119.1(4) . . . yes O(1) C(1) C(6) 123.0(4) . . . yes C(2) C(1) C(6) 117.8(4) . . . yes Rh(1) C(2) C(1) 70.9(2) . . . yes Rh(1) C(2) C(3) 69.6(3) . . . yes Rh(1) C(2) C(28) 133.7(3) . . . yes C(1) C(2) C(3) 120.1(4) . . . yes C(1) C(2) C(28) 119.2(4) . . . yes C(3) C(2) C(28) 120.7(5) . . . yes Rh(1) C(3) C(2) 76.6(3) . . . yes Rh(1) C(3) C(4) 67.6(3) . . . yes C(2) C(3) C(4) 121.0(5) . . . yes Rh(1) C(4) C(3) 76.2(3) . . . yes Rh(1) C(4) C(5) 74.4(3) . . . yes C(3) C(4) C(5) 119.8(4) . . . yes Rh(1) C(5) C(4) 69.0(3) . . . yes Rh(1) C(5) C(6) 74.3(3) . . . yes C(4) C(5) C(6) 120.7(5) . . . yes Rh(1) C(6) C(1) 73.7(3) . . . yes Rh(1) C(6) C(5) 70.5(3) . . . yes Rh(1) C(6) C(7) 127.8(3) . . . yes C(1) C(6) C(5) 120.0(4) . . . yes C(1) C(6) C(7) 121.5(4) . . . yes C(5) C(6) C(7) 118.5(4) . . . yes C(6) C(7) C(9) 112.6(4) . . . yes O(2) C(8) C(9) 119.8(4) . . . yes O(2) C(8) C(13) 120.7(4) . . . yes C(9) C(8) C(13) 119.5(4) . . . yes C(7) C(9) C(8) 119.6(4) . . . yes C(7) C(9) C(10) 120.5(4) . . . yes C(8) C(9) C(10) 119.8(5) . . . yes C(9) C(10) C(11) 120.6(5) . . . yes C(10) C(11) C(12) 119.2(5) . . . yes C(11) C(12) C(13) 122.1(5) . . . yes C(8) C(13) C(12) 118.8(5) . . . yes C(8) C(13) C(14) 120.8(4) . . . yes C(12) C(13) C(14) 120.4(5) . . . yes C(13) C(14) C(16) 116.1(4) . . . yes O(3) C(15) C(16) 119.7(5) . . . yes O(3) C(15) C(20) 118.7(5) . . . yes C(16) C(15) C(20) 121.6(5) . . . yes C(14) C(16) C(15) 120.8(5) . . . yes C(14) C(16) C(17) 121.7(5) . . . yes C(15) C(16) C(17) 117.5(5) . . . yes C(16) C(17) C(18) 121.9(5) . . . yes C(17) C(18) C(19) 119.6(5) . . . yes C(18) C(19) C(20) 121.8(5) . . . yes C(15) C(20) C(19) 117.7(5) . . . yes C(15) C(20) C(21) 120.9(5) . . . yes C(19) C(20) C(21) 121.4(5) . . . yes C(20) C(21) C(23) 115.9(4) . . . yes O(4) C(22) C(23) 122.7(5) . . . yes O(4) C(22) C(27) 115.6(5) . . . yes C(23) C(22) C(27) 121.6(5) . . . yes C(21) C(23) C(22) 121.7(5) . . . yes C(21) C(23) C(24) 121.1(5) . . . yes C(22) C(23) C(24) 117.2(5) . . . yes C(23) C(24) C(25) 122.0(5) . . . yes C(24) C(25) C(26) 120.3(5) . . . yes C(25) C(26) C(27) 120.1(5) . . . yes C(22) C(27) C(26) 118.6(5) . . . yes C(22) C(27) C(28) 120.6(5) . . . yes C(26) C(27) C(28) 120.7(5) . . . yes C(2) C(28) C(27) 109.6(4) . . . yes Rh(1) C(29) C(30) 70.2(3) . . . yes Rh(1) C(29) C(36) 111.9(4) . . . yes C(30) C(29) C(36) 123.5(5) . . . yes Rh(1) C(30) C(29) 72.2(3) . . . yes Rh(1) C(30) C(31) 110.0(4) . . . yes C(29) C(30) C(31) 125.0(6) . . . yes C(30) C(31) C(32) 114.0(5) . . . yes C(31) C(32) C(33) 113.7(5) . . . yes Rh(1) C(33) C(32) 113.2(4) . . . yes Rh(1) C(33) C(34) 71.1(3) . . . yes C(32) C(33) C(34) 123.5(6) . . . yes Rh(1) C(34) C(33) 71.4(3) . . . yes Rh(1) C(34) C(35) 112.0(4) . . . yes C(33) C(34) C(35) 125.1(6) . . . yes C(34) C(35) C(36) 113.7(5) . . . yes C(29) C(36) C(35) 114.5(5) . . . yes Rh(2) C(37) C(38) 71.8(4) . . . yes Rh(2) C(37) C(44) 111.5(5) . . . yes C(38) C(37) C(44) 125.2(7) . . . yes Rh(2) C(38) C(37) 69.9(4) . . . yes Rh(2) C(38) C(39) 112.4(5) . . . yes C(37) C(38) C(39) 124.3(7) . . . yes C(38) C(39) C(40) 115.2(7) . . . yes C(39) C(40) C(41) 116.5(6) . . . yes Rh(2) C(41) C(40) 111.1(5) . . . yes Rh(2) C(41) C(42) 70.8(3) . . . yes C(40) C(41) C(42) 123.1(6) . . . yes Rh(2) C(42) C(41) 70.3(3) . . . yes Rh(2) C(42) C(43) 111.6(4) . . . yes C(41) C(42) C(43) 123.5(6) . . . yes C(42) C(43) C(44) 115.1(6) . . . yes C(37) C(44) C(43) 116.0(6) . . . yes Cl(1) C(45) Cl(2) 106.5(4) . . . yes Cl(1) C(45) Cl(3) 129.5(6) . . . yes Cl(2) C(45) Cl(3) 42.2(4) . . . 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) C(1) O(1) Rh(2) 129.5(3) . . . . yes Rh(1) C(1) C(2) C(3) -51.2(4) . . . . yes Rh(1) C(1) C(2) C(28) 130.1(4) . . . . yes Rh(1) C(1) C(6) C(5) 55.2(4) . . . . yes Rh(1) C(1) C(6) C(7) -124.8(4) . . . . yes Rh(1) C(2) C(1) O(1) -121.1(4) . . . . yes Rh(1) C(2) C(1) C(6) 56.5(4) . . . . yes Rh(1) C(2) C(3) C(4) -53.0(4) . . . . yes Rh(1) C(2) C(28) C(27) -161.1(4) . . . . yes Rh(1) C(3) C(2) C(1) 51.8(4) . . . . yes Rh(1) C(3) C(2) C(28) -129.5(4) . . . . yes Rh(1) C(3) C(4) C(5) -62.6(4) . . . . yes Rh(1) C(4) C(3) C(2) 57.2(4) . . . . yes Rh(1) C(4) C(5) C(6) -55.6(4) . . . . yes Rh(1) C(5) C(4) C(3) 63.5(4) . . . . yes Rh(1) C(5) C(6) C(1) -56.8(4) . . . . yes Rh(1) C(5) C(6) C(7) 123.3(4) . . . . yes Rh(1) C(6) C(1) O(1) 119.3(4) . . . . yes Rh(1) C(6) C(1) C(2) -58.2(4) . . . . yes Rh(1) C(6) C(5) C(4) 53.1(4) . . . . yes Rh(1) C(6) C(7) C(9) 159.8(3) . . . . yes Rh(1) C(29) C(30) C(31) 102.4(6) . . . . yes Rh(1) C(29) C(36) C(35) 7.1(7) . . . . yes Rh(1) C(30) C(29) C(36) -103.7(6) . . . . yes Rh(1) C(30) C(31) C(32) 30.9(7) . . . . yes Rh(1) C(33) C(32) C(31) 8.0(8) . . . . yes Rh(1) C(33) C(34) C(35) 104.3(6) . . . . yes Rh(1) C(34) C(33) C(32) -105.8(6) . . . . yes Rh(1) C(34) C(35) C(36) 29.2(7) . . . . yes Rh(2) O(1) C(1) C(2) -140.9(3) . . . . yes Rh(2) O(1) C(1) C(6) 41.6(6) . . . . yes Rh(2) O(2) C(8) C(9) 43.1(6) . . . . yes Rh(2) O(2) C(8) C(13) -138.4(4) . . . . yes Rh(2) C(37) C(38) C(39) 103.9(7) . . . . yes Rh(2) C(37) C(44) C(43) -17(1) . . . . yes Rh(2) C(38) C(37) C(44) -103.9(7) . . . . yes Rh(2) C(38) C(39) C(40) 6(1) . . . . yes Rh(2) C(41) C(40) C(39) -12.5(9) . . . . yes Rh(2) C(41) C(42) C(43) 103.4(6) . . . . yes Rh(2) C(42) C(41) C(40) -103.2(6) . . . . yes Rh(2) C(42) C(43) C(44) 3.6(9) . . . . yes Cl(1) C(45) Cl(2) Cl(3) 131.4(7) . . . . yes Cl(1) C(45) Cl(3) Cl(2) -68.8(7) . . . . yes O(1) Rh(2) O(2) C(8) -100.2(4) . . . . yes O(1) Rh(2) C(37) C(38) -174.3(5) . . . . yes O(1) Rh(2) C(37) C(44) -52.8(9) . . . . yes O(1) Rh(2) C(38) C(37) 173.8(5) . . . . yes O(1) Rh(2) C(38) C(39) 53.9(9) . . . . yes O(1) Rh(2) C(41) C(40) -151.2(5) . . . . yes O(1) Rh(2) C(41) C(42) 89.8(4) . . . . yes O(1) Rh(2) C(42) C(41) -89.5(4) . . . . yes O(1) Rh(2) C(42) C(43) 151.3(5) . . . . yes O(1) C(1) Rh(1) C(2) 114.4(5) . . . . yes O(1) C(1) Rh(1) C(3) 141.1(4) . . . . yes O(1) C(1) Rh(1) C(4) 177.1(4) . . . . yes O(1) C(1) Rh(1) C(5) -146.1(5) . . . . yes O(1) C(1) Rh(1) C(6) -117.2(5) . . . . yes O(1) C(1) Rh(1) C(29) 84.1(8) . . . . yes O(1) C(1) Rh(1) C(30) -104.8(6) . . . . yes O(1) C(1) Rh(1) C(33) -24.4(4) . . . . yes O(1) C(1) Rh(1) C(34) 13.2(4) . . . . yes O(1) C(1) C(2) C(3) -172.3(4) . . . . yes O(1) C(1) C(2) C(28) 9.0(6) . . . . yes O(1) C(1) C(6) C(5) 174.6(4) . . . . yes O(1) C(1) C(6) C(7) -5.4(7) . . . . yes O(2) Rh(2) O(1) C(1) 22.6(4) . . . . yes O(2) Rh(2) C(37) C(38) 88.8(4) . . . . yes O(2) Rh(2) C(37) C(44) -149.6(6) . . . . yes O(2) Rh(2) C(38) C(37) -92.2(4) . . . . yes O(2) Rh(2) C(38) C(39) 147.9(6) . . . . yes O(2) Rh(2) C(41) C(40) -62.8(7) . . . . yes O(2) Rh(2) C(41) C(42) 178.2(4) . . . . yes O(2) Rh(2) C(42) C(41) -177.6(6) . . . . yes O(2) Rh(2) C(42) C(43) 63.2(9) . . . . yes O(2) C(8) C(9) C(7) 3.6(7) . . . . yes O(2) C(8) C(9) C(10) 179.4(5) . . . . yes O(2) C(8) C(13) C(12) -178.8(5) . . . . yes O(2) C(8) C(13) C(14) 0.4(7) . . . . yes O(3) C(15) C(16) C(14) -1.2(7) . . . . yes O(3) C(15) C(16) C(17) -179.1(5) . . . . yes O(3) C(15) C(20) C(19) 177.7(5) . . . . yes O(3) C(15) C(20) C(21) -1.6(7) . . . . yes O(4) C(22) C(23) C(21) 5.8(8) . . . . yes O(4) C(22) C(23) C(24) -173.9(5) . . . . yes O(4) C(22) C(27) C(26) 172.3(5) . . . . yes O(4) C(22) C(27) C(28) -10.8(7) . . . . yes C(1) Rh(1) C(2) C(3) 134.0(4) . . . . yes C(1) Rh(1) C(2) C(28) -112.6(6) . . . . yes C(1) Rh(1) C(3) C(2) -27.9(3) . . . . yes C(1) Rh(1) C(3) C(4) 104.4(3) . . . . yes C(1) Rh(1) C(4) C(3) -62.8(3) . . . . yes C(1) Rh(1) C(4) C(5) 64.2(3) . . . . yes C(1) Rh(1) C(5) C(4) -102.9(3) . . . . yes C(1) Rh(1) C(5) C(6) 29.6(3) . . . . yes C(1) Rh(1) C(6) C(5) -131.0(4) . . . . yes C(1) Rh(1) C(6) C(7) 117.5(5) . . . . yes C(1) Rh(1) C(29) C(30) 174.9(5) . . . . yes C(1) Rh(1) C(29) C(36) -65.9(8) . . . . yes C(1) Rh(1) C(30) C(29) -175.7(5) . . . . yes C(1) Rh(1) C(30) C(31) 62.8(8) . . . . yes C(1) Rh(1) C(33) C(32) -152.5(5) . . . . yes C(1) Rh(1) C(33) C(34) 88.3(4) . . . . yes C(1) Rh(1) C(34) C(33) -94.7(4) . . . . yes C(1) Rh(1) C(34) C(35) 144.1(5) . . . . yes C(1) O(1) Rh(2) C(37) -74.6(7) . . . . yes C(1) O(1) Rh(2) C(38) 116.6(7) . . . . yes C(1) O(1) Rh(2) C(41) 180.0(4) . . . . yes C(1) O(1) Rh(2) C(42) -141.1(4) . . . . yes C(1) C(2) Rh(1) C(3) -134.0(4) . . . . yes C(1) C(2) Rh(1) C(4) -104.7(3) . . . . yes C(1) C(2) Rh(1) C(5) -67.0(3) . . . . yes C(1) C(2) Rh(1) C(6) -30.9(3) . . . . yes C(1) C(2) Rh(1) C(29) 168.9(3) . . . . yes C(1) C(2) Rh(1) C(30) -145.6(5) . . . . yes C(1) C(2) Rh(1) C(33) 49.9(3) . . . . yes C(1) C(2) Rh(1) C(34) 82.8(3) . . . . yes C(1) C(2) C(3) C(4) -1.2(7) . . . . yes C(1) C(2) C(28) C(27) 108.0(5) . . . . yes C(1) C(6) Rh(1) C(2) 30.6(3) . . . . yes C(1) C(6) Rh(1) C(3) 64.8(3) . . . . yes C(1) C(6) Rh(1) C(4) 101.9(3) . . . . yes C(1) C(6) Rh(1) C(5) 131.0(4) . . . . yes C(1) C(6) Rh(1) C(29) 162.3(5) . . . . yes C(1) C(6) Rh(1) C(30) -174.8(3) . . . . yes C(1) C(6) Rh(1) C(33) -91.0(3) . . . . yes C(1) C(6) Rh(1) C(34) -57.2(3) . . . . yes C(1) C(6) C(5) C(4) -3.6(7) . . . . yes C(1) C(6) C(7) C(9) -106.8(5) . . . . yes C(2) Rh(1) C(1) C(6) -128.5(4) . . . . yes C(2) Rh(1) C(3) C(4) 132.3(4) . . . . yes C(2) Rh(1) C(4) C(3) -27.5(3) . . . . yes C(2) Rh(1) C(4) C(5) 99.4(3) . . . . yes C(2) Rh(1) C(5) C(4) -66.4(3) . . . . yes C(2) Rh(1) C(5) C(6) 66.1(3) . . . . yes C(2) Rh(1) C(6) C(5) -100.5(3) . . . . yes C(2) Rh(1) C(6) C(7) 148.1(5) . . . . yes C(2) Rh(1) C(29) C(30) 152.8(3) . . . . yes C(2) Rh(1) C(29) C(36) -88.0(4) . . . . yes C(2) Rh(1) C(30) C(29) -65.2(6) . . . . yes C(2) Rh(1) C(30) C(31) 173.2(4) . . . . yes C(2) Rh(1) C(33) C(32) -179.0(4) . . . . yes C(2) Rh(1) C(33) C(34) 61.8(4) . . . . yes C(2) Rh(1) C(34) C(33) -130.0(4) . . . . yes C(2) Rh(1) C(34) C(35) 108.9(5) . . . . yes C(2) C(1) Rh(1) C(3) 26.7(3) . . . . yes C(2) C(1) Rh(1) C(4) 62.8(3) . . . . yes C(2) C(1) Rh(1) C(5) 99.5(3) . . . . yes C(2) C(1) Rh(1) C(6) 128.5(4) . . . . yes C(2) C(1) Rh(1) C(29) -30.2(8) . . . . yes C(2) C(1) Rh(1) C(30) 140.8(6) . . . . yes C(2) C(1) Rh(1) C(33) -138.7(3) . . . . yes C(2) C(1) Rh(1) C(34) -101.2(3) . . . . yes C(2) C(1) C(6) C(5) -2.9(6) . . . . yes C(2) C(1) C(6) C(7) 177.1(4) . . . . yes C(2) C(3) Rh(1) C(4) -132.3(4) . . . . yes C(2) C(3) Rh(1) C(5) -100.2(3) . . . . yes C(2) C(3) Rh(1) C(6) -64.4(3) . . . . yes C(2) C(3) Rh(1) C(29) 137.1(3) . . . . yes C(2) C(3) Rh(1) C(30) 174.6(3) . . . . yes C(2) C(3) Rh(1) C(33) 7.7(6) . . . . yes C(2) C(3) Rh(1) C(34) 46.1(4) . . . . yes C(2) C(3) C(4) C(5) -5.4(8) . . . . yes C(2) C(28) C(27) C(22) -77.8(6) . . . . yes C(2) C(28) C(27) C(26) 99.1(5) . . . . yes C(3) Rh(1) C(1) C(6) -101.8(3) . . . . yes C(3) Rh(1) C(2) C(28) 113.4(6) . . . . yes C(3) Rh(1) C(4) C(5) 126.9(4) . . . . yes C(3) Rh(1) C(5) C(4) -31.7(3) . . . . yes C(3) Rh(1) C(5) C(6) 100.8(3) . . . . yes C(3) Rh(1) C(6) C(5) -66.3(3) . . . . yes C(3) Rh(1) C(6) C(7) -177.7(4) . . . . yes C(3) Rh(1) C(29) C(30) 123.6(4) . . . . yes C(3) Rh(1) C(29) C(36) -117.3(4) . . . . yes C(3) Rh(1) C(30) C(29) -73.0(4) . . . . yes C(3) Rh(1) C(30) C(31) 165.5(4) . . . . yes C(3) Rh(1) C(33) C(32) 176.0(4) . . . . yes C(3) Rh(1) C(33) C(34) 56.8(6) . . . . yes C(3) Rh(1) C(34) C(33) -154.0(3) . . . . yes C(3) Rh(1) C(34) C(35) 84.8(5) . . . . yes C(3) C(2) Rh(1) C(4) 29.3(3) . . . . yes C(3) C(2) Rh(1) C(5) 67.0(3) . . . . yes C(3) C(2) Rh(1) C(6) 103.1(3) . . . . yes C(3) C(2) Rh(1) C(29) -57.1(4) . . . . yes C(3) C(2) Rh(1) C(30) -11.6(7) . . . . yes C(3) C(2) Rh(1) C(33) -176.1(3) . . . . yes C(3) C(2) Rh(1) C(34) -143.2(3) . . . . yes C(3) C(2) C(1) C(6) 5.3(7) . . . . yes C(3) C(2) C(28) C(27) -70.7(6) . . . . yes C(3) C(4) Rh(1) C(5) -126.9(4) . . . . yes C(3) C(4) Rh(1) C(6) -99.0(3) . . . . yes C(3) C(4) Rh(1) C(29) 99.5(3) . . . . yes C(3) C(4) Rh(1) C(30) 137.5(3) . . . . yes C(3) C(4) Rh(1) C(33) -134.2(5) . . . . yes C(3) C(4) Rh(1) C(34) -4.1(8) . . . . yes C(3) C(4) C(5) C(6) 7.9(7) . . . . yes C(4) Rh(1) C(1) C(6) -65.7(3) . . . . yes C(4) Rh(1) C(2) C(28) 142.7(5) . . . . yes C(4) Rh(1) C(5) C(6) 132.5(5) . . . . yes C(4) Rh(1) C(6) C(5) -29.1(3) . . . . yes C(4) Rh(1) C(6) C(7) -140.5(5) . . . . yes C(4) Rh(1) C(29) C(30) 86.1(4) . . . . yes C(4) Rh(1) C(29) C(36) -154.7(4) . . . . yes C(4) Rh(1) C(30) C(29) -101.5(4) . . . . yes C(4) Rh(1) C(30) C(31) 136.9(4) . . . . yes C(4) Rh(1) C(33) C(32) -84.7(7) . . . . yes C(4) Rh(1) C(33) C(34) 156.1(5) . . . . yes C(4) Rh(1) C(34) C(33) -151.0(6) . . . . yes C(4) Rh(1) C(34) C(35) 87.8(8) . . . . yes C(4) C(3) Rh(1) C(5) 32.0(3) . . . . yes C(4) C(3) Rh(1) C(6) 67.8(3) . . . . yes C(4) C(3) Rh(1) C(29) -90.7(3) . . . . yes C(4) C(3) Rh(1) C(30) -53.2(4) . . . . yes C(4) C(3) Rh(1) C(33) 140.0(5) . . . . yes C(4) C(3) Rh(1) C(34) 178.4(3) . . . . yes C(4) C(3) C(2) C(28) 177.5(4) . . . . yes C(4) C(5) Rh(1) C(6) -132.5(5) . . . . yes C(4) C(5) Rh(1) C(29) 60.7(4) . . . . yes C(4) C(5) Rh(1) C(30) 90.6(3) . . . . yes C(4) C(5) Rh(1) C(33) 176.8(3) . . . . yes C(4) C(5) Rh(1) C(34) -147.4(4) . . . . yes C(4) C(5) C(6) C(7) 176.4(4) . . . . yes C(5) Rh(1) C(1) C(6) -28.9(3) . . . . yes C(5) Rh(1) C(2) C(28) -179.5(5) . . . . yes C(5) Rh(1) C(6) C(7) -111.5(5) . . . . yes C(5) Rh(1) C(29) C(30) 53.7(4) . . . . yes C(5) Rh(1) C(29) C(36) 172.9(4) . . . . yes C(5) Rh(1) C(30) C(29) -138.7(4) . . . . yes C(5) Rh(1) C(30) C(31) 99.8(4) . . . . yes C(5) Rh(1) C(33) C(32) -89.7(5) . . . . yes C(5) Rh(1) C(33) C(34) 151.0(3) . . . . yes C(5) Rh(1) C(34) C(33) -55.6(6) . . . . yes C(5) Rh(1) C(34) C(35) -176.8(4) . . . . yes C(5) C(4) Rh(1) C(6) 27.9(3) . . . . yes C(5) C(4) Rh(1) C(29) -133.6(3) . . . . yes C(5) C(4) Rh(1) C(30) -95.6(3) . . . . yes C(5) C(4) Rh(1) C(33) -7.3(7) . . . . yes C(5) C(4) Rh(1) C(34) 122.8(7) . . . . yes C(5) C(6) Rh(1) C(29) 31.3(7) . . . . yes C(5) C(6) Rh(1) C(30) 54.2(4) . . . . yes C(5) C(6) Rh(1) C(33) 138.0(3) . . . . yes C(5) C(6) Rh(1) C(34) 171.7(3) . . . . yes C(5) C(6) C(7) C(9) 73.1(6) . . . . yes C(6) Rh(1) C(2) C(28) -143.5(5) . . . . yes C(6) Rh(1) C(29) C(30) 31.9(7) . . . . yes C(6) Rh(1) C(29) C(36) 151.1(5) . . . . yes C(6) Rh(1) C(30) C(29) -167.0(3) . . . . yes C(6) Rh(1) C(30) C(31) 71.5(5) . . . . yes C(6) Rh(1) C(33) C(32) -116.4(5) . . . . yes C(6) Rh(1) C(33) C(34) 124.4(4) . . . . yes C(6) Rh(1) C(34) C(33) -65.1(4) . . . . yes C(6) Rh(1) C(34) C(35) 173.8(4) . . . . yes C(6) C(1) Rh(1) C(29) -158.7(6) . . . . yes C(6) C(1) Rh(1) C(30) 12.4(7) . . . . yes C(6) C(1) Rh(1) C(33) 92.8(3) . . . . yes C(6) C(1) Rh(1) C(34) 130.4(3) . . . . yes C(6) C(1) C(2) C(28) -173.4(4) . . . . yes C(6) C(5) Rh(1) C(29) -166.8(3) . . . . yes C(6) C(5) Rh(1) C(30) -136.9(3) . . . . yes C(6) C(5) Rh(1) C(33) -50.7(4) . . . . yes C(6) C(5) Rh(1) C(34) -14.9(6) . . . . yes C(6) C(7) C(9) C(8) 67.4(6) . . . . yes C(6) C(7) C(9) C(10) -108.4(5) . . . . yes C(7) C(6) Rh(1) C(29) -80.2(7) . . . . yes C(7) C(6) Rh(1) C(30) -57.3(5) . . . . yes C(7) C(6) Rh(1) C(33) 26.6(4) . . . . yes C(7) C(6) Rh(1) C(34) 60.3(5) . . . . yes C(7) C(9) C(8) C(13) -174.9(4) . . . . yes C(7) C(9) C(10) C(11) 174.6(5) . . . . yes C(8) O(2) Rh(2) C(37) 59.9(4) . . . . yes C(8) O(2) Rh(2) C(38) 98.2(4) . . . . yes C(8) O(2) Rh(2) C(41) 171.7(5) . . . . yes C(8) O(2) Rh(2) C(42) -12.3(9) . . . . yes C(8) C(9) C(10) C(11) -1.1(8) . . . . yes C(8) C(13) C(12) C(11) -0.1(8) . . . . yes C(8) C(13) C(14) C(16) -75.4(6) . . . . yes C(9) C(8) C(13) C(12) -0.4(7) . . . . yes C(9) C(8) C(13) C(14) 178.8(5) . . . . yes C(9) C(10) C(11) C(12) 0.7(9) . . . . yes C(10) C(9) C(8) C(13) 0.9(7) . . . . yes C(10) C(11) C(12) C(13) -0.1(9) . . . . yes C(11) C(12) C(13) C(14) -179.2(5) . . . . yes C(12) C(13) C(14) C(16) 103.8(6) . . . . yes C(13) C(14) C(16) C(15) 92.4(6) . . . . yes C(13) C(14) C(16) C(17) -89.8(6) . . . . yes C(14) C(16) C(15) C(20) 177.3(5) . . . . yes C(14) C(16) C(17) C(18) -176.8(5) . . . . yes C(15) C(16) C(17) C(18) 1.1(8) . . . . yes C(15) C(20) C(19) C(18) 1.8(8) . . . . yes C(15) C(20) C(21) C(23) -89.2(6) . . . . yes C(16) C(15) C(20) C(19) -0.8(8) . . . . yes C(16) C(15) C(20) C(21) 179.8(5) . . . . yes C(16) C(17) C(18) C(19) -0.2(9) . . . . yes C(17) C(16) C(15) C(20) -0.6(8) . . . . yes C(17) C(18) C(19) C(20) -1.3(9) . . . . yes C(18) C(19) C(20) C(21) -178.9(5) . . . . yes C(19) C(20) C(21) C(23) 91.5(6) . . . . yes C(20) C(21) C(23) C(22) 81.7(7) . . . . yes C(20) C(21) C(23) C(24) -98.5(6) . . . . yes C(21) C(23) C(22) C(27) -177.0(5) . . . . yes C(21) C(23) C(24) C(25) -179.1(5) . . . . yes C(22) C(23) C(24) C(25) 0.6(8) . . . . yes C(22) C(27) C(26) C(25) 3.0(8) . . . . yes C(23) C(22) C(27) C(26) -5.0(7) . . . . yes C(23) C(22) C(27) C(28) 171.9(5) . . . . yes C(23) C(24) C(25) C(26) -2.6(9) . . . . yes C(24) C(23) C(22) C(27) 3.3(7) . . . . yes C(24) C(25) C(26) C(27) 0.8(9) . . . . yes C(25) C(26) C(27) C(28) -173.9(5) . . . . yes C(28) C(2) Rh(1) C(29) 56.4(5) . . . . yes C(28) C(2) Rh(1) C(30) 101.8(7) . . . . yes C(28) C(2) Rh(1) C(33) -62.7(5) . . . . yes C(28) C(2) Rh(1) C(34) -29.8(5) . . . . yes C(29) Rh(1) C(30) C(31) -121.6(6) . . . . yes C(29) Rh(1) C(33) C(32) 43.8(5) . . . . yes C(29) Rh(1) C(33) C(34) -75.4(4) . . . . yes C(29) Rh(1) C(34) C(33) 101.7(4) . . . . yes C(29) Rh(1) C(34) C(35) -19.4(5) . . . . yes C(29) C(30) Rh(1) C(33) 101.4(4) . . . . yes C(29) C(30) Rh(1) C(34) 66.8(4) . . . . yes C(29) C(30) C(31) C(32) -51.0(9) . . . . yes C(29) C(36) C(35) C(34) -23.8(8) . . . . yes C(30) Rh(1) C(29) C(36) 119.2(6) . . . . yes C(30) Rh(1) C(33) C(32) 7.1(5) . . . . yes C(30) Rh(1) C(33) C(34) -112.2(4) . . . . yes C(30) Rh(1) C(34) C(33) 67.2(4) . . . . yes C(30) Rh(1) C(34) C(35) -54.0(5) . . . . yes C(30) C(29) Rh(1) C(33) -75.8(4) . . . . yes C(30) C(29) Rh(1) C(34) -112.4(4) . . . . yes C(30) C(29) C(36) C(35) 87.2(7) . . . . yes C(30) C(31) C(32) C(33) -25.8(9) . . . . yes C(31) C(30) Rh(1) C(33) -20.2(4) . . . . yes C(31) C(30) Rh(1) C(34) -54.8(5) . . . . yes C(31) C(30) C(29) C(36) -1.3(10) . . . . yes C(31) C(32) C(33) C(34) 90.0(8) . . . . yes C(32) C(33) Rh(1) C(34) 119.2(6) . . . . yes C(32) C(33) C(34) C(35) -1.5(10) . . . . yes C(33) Rh(1) C(29) C(36) 43.3(4) . . . . yes C(33) Rh(1) C(34) C(35) -121.2(6) . . . . yes C(33) C(34) C(35) C(36) -53.0(8) . . . . yes C(34) Rh(1) C(29) C(36) 6.7(4) . . . . yes C(37) Rh(2) C(38) C(39) -119.9(7) . . . . yes C(37) Rh(2) C(41) C(40) 48.3(5) . . . . yes C(37) Rh(2) C(41) C(42) -70.7(4) . . . . yes C(37) Rh(2) C(42) C(41) 109.1(4) . . . . yes C(37) Rh(2) C(42) C(43) -10.2(5) . . . . yes C(37) C(38) Rh(2) C(41) 109.6(4) . . . . yes C(37) C(38) Rh(2) C(42) 72.5(4) . . . . yes C(37) C(38) C(39) C(40) -73(1) . . . . yes C(37) C(44) C(43) C(42) 8(1) . . . . yes C(38) Rh(2) C(37) C(44) 121.6(8) . . . . yes C(38) Rh(2) C(41) C(40) 12.3(5) . . . . yes C(38) Rh(2) C(41) C(42) -106.7(4) . . . . yes C(38) Rh(2) C(42) C(41) 72.5(4) . . . . yes C(38) Rh(2) C(42) C(43) -46.8(6) . . . . yes C(38) C(37) Rh(2) C(41) -70.1(4) . . . . yes C(38) C(37) Rh(2) C(42) -106.8(4) . . . . yes C(38) C(37) C(44) C(43) 65(1) . . . . yes C(38) C(39) C(40) C(41) 4(1) . . . . yes C(39) C(38) Rh(2) C(41) -10.3(6) . . . . yes C(39) C(38) Rh(2) C(42) -47.4(6) . . . . yes C(39) C(38) C(37) C(44) 0(1) . . . . yes C(39) C(40) C(41) C(42) 67(1) . . . . yes C(40) C(41) Rh(2) C(42) 119.0(6) . . . . yes C(40) C(41) C(42) C(43) 0.2(10) . . . . yes C(41) Rh(2) C(37) C(44) 51.4(6) . . . . yes C(41) Rh(2) C(42) C(43) -119.3(7) . . . . yes C(41) C(42) C(43) C(44) -76.5(10) . . . . yes C(42) Rh(2) C(37) C(44) 14.8(6) . . . . yes C(42) Rh(2) C(37) C(44) 14.8(6) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(19) 3.521(6) . . ? Cl(2) C(4) 3.402(6) . . ? Cl(3) C(5) 3.48(1) . . ? O(3) C(10) 3.292(6) . 1_455 ? O(3) C(11) 3.330(7) . 1_455 ? C(19) C(19) 3.36(1) . 3_465 ? C(19) C(45) 3.449(9) . . ? C(20) C(45) 3.599(9) . . ? C(42) C(42) 3.27(1) . 3_566 ? #------------------------------------------------------------------------------ loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_site_distance_DH _geom_hbond_site_distance_HA _geom_hbond_site_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O3 H1 O2 . . . 0.860 1.650 2.479(4) 161.034 no O4 H2 O2 . . . 0.850 2.987 3.397(5) 111.946 no O4 H2 O3 . . . 0.850 1.789 2.621(5) 166.079 no #------------------------------------------------------------------------------ #===END data_[{(cod)Rh}{(cod)Ir}(h6:h2-L1H2)] #(4) _database_code_CSD 182159 _audit_creation_date 'Fri Nov 2 15:05:10 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C44 H46 Ir O4 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 933.97 _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 13.593(2) _cell_length_b 13.720(1) _cell_length_c 19.038(2) _cell_angle_alpha 93.940(9) _cell_angle_beta 98.81(1) _cell_angle_gamma 90.40(1) _cell_volume 3499.7(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.9 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 294.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.772 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 4.325 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.763 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 16732 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 1.0001 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.0001 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.72 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 16058 _reflns_number_gt 9419 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.0381 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 9419 _refine_ls_number_parameters 902 _refine_ls_goodness_of_fit_ref 1.146 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]' _refine_ls_shift/su_max 0.0036 _refine_diff_density_max 0.87 _refine_diff_density_min -1.14 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00018(8) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.04637(2) 0.29002(2) 0.30673(2) 0.03151(9) Uani 1.00 d . . . Ir(2) Ir 0.42001(2) 0.20309(2) 0.70120(2) 0.03026(9) Uani 1.00 d . . . Rh(1) Rh 0.10124(4) -0.08054(4) 0.32241(3) 0.0298(2) Uani 1.00 d . . . Rh(2) Rh 0.45760(4) 0.57178(4) 0.67536(3) 0.0272(2) Uani 1.00 d . . . O(1) O 0.0329(4) 0.0533(3) 0.3239(3) 0.039(2) Uani 1.00 d . . . O(2) O 0.1271(4) -0.0671(3) 0.2172(3) 0.035(2) Uani 1.00 d . . . O(3) O -0.0020(4) -0.1824(4) 0.1472(3) 0.037(2) Uani 1.00 d . . . O(4) O -0.1101(4) -0.0590(4) 0.2099(3) 0.052(2) Uani 1.00 d . . . O(5) O 0.3933(4) 0.4360(3) 0.6778(3) 0.035(1) Uani 1.00 d . . . O(6) O 0.5356(3) 0.5679(3) 0.7797(3) 0.034(1) Uani 1.00 d . . . O(7) O 0.4356(4) 0.6830(4) 0.8475(3) 0.038(2) Uani 1.00 d . . . O(8) O 0.3019(5) 0.5514(4) 0.7893(3) 0.054(2) Uani 1.00 d . . . C(1) C 0.0345(6) 0.1178(5) 0.2781(4) 0.033(2) Uani 1.00 d . . . C(2) C -0.0571(6) 0.1627(5) 0.2476(4) 0.033(2) Uani 1.00 d . . . C(3) C -0.0547(6) 0.2400(5) 0.2041(4) 0.038(2) Uani 1.00 d . . . C(4) C 0.0360(6) 0.2770(5) 0.1895(4) 0.038(2) Uani 1.00 d . . . C(5) C 0.1263(6) 0.2316(5) 0.2152(4) 0.036(2) Uani 1.00 d . . . C(6) C 0.1275(6) 0.1546(5) 0.2593(4) 0.032(2) Uani 1.00 d . . . C(7) C 0.2261(5) 0.1072(5) 0.2851(4) 0.035(2) Uani 1.00 d . . . C(8) C 0.2094(5) -0.0377(5) 0.1927(4) 0.031(2) Uani 1.00 d . . . C(9) C 0.2623(5) 0.0475(5) 0.2260(4) 0.030(2) Uani 1.00 d . . . C(10) C 0.3465(6) 0.0759(6) 0.1990(5) 0.041(2) Uani 1.00 d . . . C(11) C 0.3800(6) 0.0256(7) 0.1425(5) 0.050(3) Uani 1.00 d . . . C(12) C 0.3260(6) -0.0551(7) 0.1105(4) 0.045(3) Uani 1.00 d . . . C(13) C 0.2401(5) -0.0886(5) 0.1332(4) 0.035(2) Uani 1.00 d . . . C(14) C 0.1822(6) -0.1749(6) 0.0944(4) 0.040(2) Uani 1.00 d . . . C(15) C -0.0062(6) -0.1593(5) 0.0768(4) 0.037(2) Uani 1.00 d . . . C(16) C 0.0840(6) -0.1525(5) 0.0494(4) 0.039(2) Uani 1.00 d . . . C(17) C 0.0779(6) -0.1247(6) -0.0192(5) 0.046(3) Uani 1.00 d . . . C(18) C -0.0127(7) -0.1053(6) -0.0598(5) 0.052(3) Uani 1.00 d . . . C(19) C -0.1000(6) -0.1152(6) -0.0312(5) 0.044(3) Uani 1.00 d . . . C(20) C -0.0983(6) -0.1427(5) 0.0377(4) 0.036(2) Uani 1.00 d . . . C(21) C -0.1940(6) -0.1522(6) 0.0680(4) 0.043(2) Uani 1.00 d . . . C(22) C -0.1861(5) -0.0167(5) 0.1679(4) 0.033(2) Uani 1.00 d . . . C(23) C -0.2320(5) -0.0597(6) 0.1017(4) 0.036(2) Uani 1.00 d . . . C(24) C -0.3147(6) -0.0125(7) 0.0676(5) 0.049(3) Uani 1.00 d . . . C(25) C -0.3481(6) 0.0725(7) 0.0967(5) 0.052(3) Uani 1.00 d . . . C(26) C -0.2988(6) 0.1158(6) 0.1599(5) 0.046(3) Uani 1.00 d . . . C(27) C -0.2159(6) 0.0721(6) 0.1957(4) 0.037(2) Uani 1.00 d . . . C(28) C -0.1555(6) 0.1223(6) 0.2627(4) 0.041(2) Uani 1.00 d . . . C(29) C 0.0951(7) 0.2737(7) 0.4161(5) 0.051(3) Uani 1.00 d . . . C(30) C -0.0059(7) 0.2938(6) 0.4060(4) 0.042(2) Uani 1.00 d . . . C(31) C -0.0472(6) 0.3896(6) 0.4292(5) 0.048(3) Uani 1.00 d . . . C(32) C -0.0598(7) 0.4586(6) 0.3707(6) 0.060(3) Uani 1.00 d . . . C(33) C 0.0097(7) 0.4399(5) 0.3175(5) 0.043(3) Uani 1.00 d . . . C(34) C 0.1149(7) 0.4288(6) 0.3350(5) 0.047(3) Uani 1.00 d . . . C(35) C 0.1686(7) 0.4401(7) 0.4134(6) 0.066(3) Uani 1.00 d . . . C(36) C 0.1737(7) 0.3464(9) 0.4495(6) 0.067(4) Uani 1.00 d . . . C(37) C 0.1138(9) -0.0781(7) 0.4331(5) 0.073(4) Uani 1.00 d . . . C(38) C 0.0249(9) -0.1202(7) 0.4036(5) 0.067(3) Uani 1.00 d . . . C(39) C 0.002(1) -0.2286(9) 0.3974(8) 0.133(6) Uani 1.00 d . . . C(40) C 0.0488(7) -0.2864(7) 0.3476(6) 0.067(3) Uani 1.00 d . . . C(41) C 0.1173(7) -0.2317(6) 0.3082(5) 0.053(3) Uani 1.00 d . . . C(42) C 0.2061(7) -0.1897(6) 0.3384(6) 0.055(3) Uani 1.00 d . . . C(43) C 0.2493(8) -0.1969(10) 0.4151(7) 0.092(5) Uani 1.00 d . . . C(44) C 0.204(1) -0.133(1) 0.4629(8) 0.174(7) Uani 1.00 d . . . C(45) C 0.4171(6) 0.3744(5) 0.7261(4) 0.029(2) Uani 1.00 d . . . C(46) C 0.3387(5) 0.3311(5) 0.7583(4) 0.032(2) Uani 1.00 d . . . C(47) C 0.3624(6) 0.2556(5) 0.8046(4) 0.035(2) Uani 1.00 d . . . C(48) C 0.4598(6) 0.2207(5) 0.8183(4) 0.039(2) Uani 1.00 d . . . C(49) C 0.5384(6) 0.2670(5) 0.7906(4) 0.032(2) Uani 1.00 d . . . C(50) C 0.5187(5) 0.3417(5) 0.7445(4) 0.033(2) Uani 1.00 d . . . C(51) C 0.6028(5) 0.3894(5) 0.7167(4) 0.032(2) Uani 1.00 d . . . C(52) C 0.6271(5) 0.5386(5) 0.8040(4) 0.029(2) Uani 1.00 d . . . C(53) C 0.6668(5) 0.4535(5) 0.7738(4) 0.034(2) Uani 1.00 d . . . C(54) C 0.7618(6) 0.4261(6) 0.7993(5) 0.044(3) Uani 1.00 d . . . C(55) C 0.8204(6) 0.4802(7) 0.8559(5) 0.049(3) Uani 1.00 d . . . C(56) C 0.7799(6) 0.5585(6) 0.8864(5) 0.045(3) Uani 1.00 d . . . C(57) C 0.6846(5) 0.5915(5) 0.8633(4) 0.033(2) Uani 1.00 d . . . C(58) C 0.6419(6) 0.6782(6) 0.9014(4) 0.042(2) Uani 1.00 d . . . C(59) C 0.4615(6) 0.6611(5) 0.9175(4) 0.036(2) Uani 1.00 d . . . C(60) C 0.5638(6) 0.6535(5) 0.9448(4) 0.039(2) Uani 1.00 d . . . C(61) C 0.5874(6) 0.6262(6) 1.0144(5) 0.045(3) Uani 1.00 d . . . C(62) C 0.5132(7) 0.6060(6) 1.0549(4) 0.048(3) Uani 1.00 d . . . C(63) C 0.4142(6) 0.6160(6) 1.0271(4) 0.043(3) Uani 1.00 d . . . C(64) C 0.3870(6) 0.6427(5) 0.9574(4) 0.036(2) Uani 1.00 d . . . C(65) C 0.2778(6) 0.6518(6) 0.9263(4) 0.043(3) Uani 1.00 d . . . C(66) C 0.2439(6) 0.5109(6) 0.8317(4) 0.037(2) Uani 1.00 d . . . C(67) C 0.2242(6) 0.5576(6) 0.8957(4) 0.039(2) Uani 1.00 d . . . C(68) C 0.1545(7) 0.5141(8) 0.9316(5) 0.054(3) Uani 1.00 d . . . C(69) C 0.1089(6) 0.4254(7) 0.9044(5) 0.053(3) Uani 1.00 d . . . C(70) C 0.1306(6) 0.3803(6) 0.8440(5) 0.048(3) Uani 1.00 d . . . C(71) C 0.2007(6) 0.4193(5) 0.8071(4) 0.037(2) Uani 1.00 d . . . C(72) C 0.2323(6) 0.3657(5) 0.7423(5) 0.040(2) Uani 1.00 d . . . C(73) C 0.346(1) 0.2115(7) 0.5958(5) 0.072(4) Uani 1.00 d . . . C(74) C 0.4462(10) 0.1996(8) 0.5946(5) 0.070(4) Uani 1.00 d . . . C(75) C 0.4840(9) 0.104(1) 0.5673(7) 0.090(5) Uani 1.00 d . . . C(76) C 0.5095(10) 0.0330(9) 0.6224(8) 0.096(5) Uani 1.00 d . . . C(77) C 0.4591(9) 0.0539(6) 0.6862(6) 0.064(3) Uani 1.00 d . . . C(78) C 0.3558(9) 0.0605(6) 0.6846(5) 0.062(3) Uani 1.00 d . . . C(79) C 0.2833(9) 0.0470(9) 0.6148(8) 0.098(5) Uani 1.00 d . . . C(80) C 0.2671(9) 0.131(1) 0.5738(7) 0.095(5) Uani 1.00 d . . . C(81) C 0.3292(6) 0.6051(6) 0.6066(4) 0.040(2) Uani 1.00 d . . . C(82) C 0.3990(6) 0.5710(6) 0.5663(4) 0.037(2) Uani 1.00 d . . . C(83) C 0.4573(7) 0.6360(7) 0.5258(5) 0.058(3) Uani 1.00 d . . . C(84) C 0.5550(7) 0.6679(8) 0.5688(6) 0.065(3) Uani 1.00 d . . . C(85) C 0.5530(6) 0.6775(6) 0.6491(5) 0.049(3) Uani 1.00 d . . . C(86) C 0.4793(6) 0.7232(6) 0.6810(5) 0.045(3) Uani 1.00 d . . . C(87) C 0.3920(7) 0.7760(6) 0.6421(5) 0.054(3) Uani 1.00 d . . . C(88) C 0.3025(7) 0.7081(7) 0.6207(6) 0.060(3) Uani 1.00 d . . . H(1) H 0.0641 -0.1421 0.1664 0.0537 Uiso 1.00 calc . . . H(2) H -0.0849 -0.1044 0.1781 0.0537 Uiso 1.00 calc . . . H(3) H -0.1153 0.2681 0.1841 0.0454 Uiso 1.00 calc . . . H(4) H 0.0367 0.3324 0.1623 0.0453 Uiso 1.00 calc . . . H(5) H 0.1869 0.2539 0.2022 0.0438 Uiso 1.00 calc . . . H(6) H 0.2173 0.0662 0.3220 0.0420 Uiso 1.00 calc . . . H(7) H 0.2742 0.1569 0.3032 0.0420 Uiso 1.00 calc . . . H(8) H 0.3826 0.1326 0.2205 0.0498 Uiso 1.00 calc . . . H(9) H 0.4389 0.0460 0.1259 0.0602 Uiso 1.00 calc . . . H(10) H 0.3484 -0.0895 0.0711 0.0538 Uiso 1.00 calc . . . H(11) H 0.2230 -0.2067 0.0639 0.0486 Uiso 1.00 calc . . . H(12) H 0.1686 -0.2179 0.1289 0.0486 Uiso 1.00 calc . . . H(13) H 0.1373 -0.1186 -0.0393 0.0551 Uiso 1.00 calc . . . H(14) H -0.0149 -0.0853 -0.1068 0.0624 Uiso 1.00 calc . . . H(15) H -0.1621 -0.1030 -0.0593 0.0531 Uiso 1.00 calc . . . H(16) H -0.2441 -0.1764 0.0303 0.0515 Uiso 1.00 calc . . . H(17) H -0.1837 -0.1983 0.1033 0.0515 Uiso 1.00 calc . . . H(18) H -0.3486 -0.0400 0.0232 0.0591 Uiso 1.00 calc . . . H(19) H -0.4058 0.1020 0.0731 0.0621 Uiso 1.00 calc . . . H(20) H -0.3217 0.1757 0.1790 0.0546 Uiso 1.00 calc . . . H(21) H -0.1426 0.0763 0.2979 0.0492 Uiso 1.00 calc . . . H(22) H -0.1929 0.1745 0.2799 0.0492 Uiso 1.00 calc . . . H(23) H 0.1153 0.2105 0.4010 0.0612 Uiso 1.00 calc . . . H(24) H -0.0512 0.2442 0.3832 0.0500 Uiso 1.00 calc . . . H(25) H -0.1102 0.3781 0.4431 0.0574 Uiso 1.00 calc . . . H(26) H -0.0030 0.4188 0.4686 0.0574 Uiso 1.00 calc . . . H(27) H -0.1262 0.4523 0.3464 0.0719 Uiso 1.00 calc . . . H(28) H -0.0482 0.5234 0.3915 0.0719 Uiso 1.00 calc . . . H(29) H -0.0182 0.4351 0.2685 0.0518 Uiso 1.00 calc . . . H(30) H 0.1529 0.4141 0.2978 0.0564 Uiso 1.00 calc . . . H(31) H 0.2346 0.4636 0.4136 0.0787 Uiso 1.00 calc . . . H(32) H 0.1338 0.4862 0.4394 0.0787 Uiso 1.00 calc . . . H(33) H 0.1659 0.3604 0.4979 0.0804 Uiso 1.00 calc . . . H(34) H 0.2370 0.3186 0.4473 0.0804 Uiso 1.00 calc . . . H(35) H 0.1192 -0.0089 0.4350 0.0873 Uiso 1.00 calc . . . H(36) H -0.0267 -0.0781 0.3854 0.0801 Uiso 1.00 calc . . . H(37) H 0.0209 -0.2525 0.4430 0.1599 Uiso 1.00 calc . . . H(38) H -0.0684 -0.2371 0.3838 0.1599 Uiso 1.00 calc . . . H(39) H 0.0867 -0.3344 0.3727 0.0809 Uiso 1.00 calc . . . H(40) H -0.0018 -0.3175 0.3132 0.0809 Uiso 1.00 calc . . . H(41) H 0.0970 -0.2262 0.2587 0.0638 Uiso 1.00 calc . . . H(42) H 0.2425 -0.1543 0.3094 0.0658 Uiso 1.00 calc . . . H(43) H 0.2407 -0.2622 0.4271 0.1105 Uiso 1.00 calc . . . H(44) H 0.3183 -0.1810 0.4210 0.1105 Uiso 1.00 calc . . . H(45) H 0.2530 -0.0858 0.4841 0.2087 Uiso 1.00 calc . . . H(46) H 0.1851 -0.1712 0.4985 0.2087 Uiso 1.00 calc . . . H(47) H 0.4820 0.6427 0.8263 0.0537 Uiso 1.00 calc . . . H(48) H 0.3479 0.6217 0.8144 0.0537 Uiso 1.00 calc . . . H(49) H 0.3116 0.2280 0.8266 0.0425 Uiso 1.00 calc . . . H(50) H 0.4734 0.1662 0.8462 0.0468 Uiso 1.00 calc . . . H(51) H 0.6049 0.2466 0.8036 0.0390 Uiso 1.00 calc . . . H(52) H 0.5762 0.4284 0.6792 0.0390 Uiso 1.00 calc . . . H(53) H 0.6430 0.3401 0.6988 0.0390 Uiso 1.00 calc . . . H(54) H 0.7884 0.3694 0.7783 0.0528 Uiso 1.00 calc . . . H(55) H 0.8869 0.4621 0.8722 0.0591 Uiso 1.00 calc . . . H(56) H 0.8188 0.5934 0.9260 0.0536 Uiso 1.00 calc . . . H(57) H 0.6134 0.7204 0.8665 0.0505 Uiso 1.00 calc . . . H(58) H 0.6950 0.7114 0.9322 0.0505 Uiso 1.00 calc . . . H(59) H 0.6554 0.6211 1.0347 0.0545 Uiso 1.00 calc . . . H(60) H 0.5310 0.5853 1.1017 0.0576 Uiso 1.00 calc . . . H(61) H 0.3642 0.6046 1.0556 0.0520 Uiso 1.00 calc . . . H(62) H 0.2739 0.6954 0.8893 0.0517 Uiso 1.00 calc . . . H(63) H 0.2441 0.6788 0.9631 0.0517 Uiso 1.00 calc . . . H(64) H 0.1385 0.5451 0.9745 0.0646 Uiso 1.00 calc . . . H(65) H 0.0618 0.3964 0.9290 0.0633 Uiso 1.00 calc . . . H(66) H 0.0974 0.3205 0.8260 0.0576 Uiso 1.00 calc . . . H(67) H 0.1893 0.3107 0.7279 0.0485 Uiso 1.00 calc . . . H(68) H 0.2275 0.4085 0.7047 0.0485 Uiso 1.00 calc . . . H(69) H 0.3250 0.2739 0.6115 0.0863 Uiso 1.00 calc . . . H(70) H 0.4916 0.2522 0.6111 0.0838 Uiso 1.00 calc . . . H(71) H 0.5421 0.1166 0.5471 0.1078 Uiso 1.00 calc . . . H(72) H 0.4340 0.0749 0.5314 0.1078 Uiso 1.00 calc . . . H(73) H 0.5795 0.0355 0.6374 0.1150 Uiso 1.00 calc . . . H(74) H 0.4899 -0.0306 0.6021 0.1150 Uiso 1.00 calc . . . H(75) H 0.5001 0.0635 0.7313 0.0768 Uiso 1.00 calc . . . H(76) H 0.3304 0.0737 0.7280 0.0748 Uiso 1.00 calc . . . H(77) H 0.2208 0.0269 0.6259 0.1179 Uiso 1.00 calc . . . H(78) H 0.3082 -0.0032 0.5858 0.1179 Uiso 1.00 calc . . . H(79) H 0.2670 0.1114 0.5250 0.1146 Uiso 1.00 calc . . . H(80) H 0.2041 0.1576 0.5797 0.1146 Uiso 1.00 calc . . . H(81) H 0.2945 0.5574 0.6277 0.0483 Uiso 1.00 calc . . . H(82) H 0.4113 0.5029 0.5637 0.0441 Uiso 1.00 calc . . . H(83) H 0.4194 0.6921 0.5142 0.0696 Uiso 1.00 calc . . . H(84) H 0.4692 0.6008 0.4833 0.0696 Uiso 1.00 calc . . . H(85) H 0.5731 0.7296 0.5544 0.0785 Uiso 1.00 calc . . . H(86) H 0.6036 0.6213 0.5595 0.0785 Uiso 1.00 calc . . . H(87) H 0.6064 0.6501 0.6792 0.0589 Uiso 1.00 calc . . . H(88) H 0.4836 0.7214 0.7312 0.0539 Uiso 1.00 calc . . . H(89) H 0.4108 0.8005 0.6005 0.0653 Uiso 1.00 calc . . . H(90) H 0.3747 0.8288 0.6725 0.0653 Uiso 1.00 calc . . . H(91) H 0.2634 0.7114 0.6581 0.0725 Uiso 1.00 calc . . . H(92) H 0.2644 0.7295 0.5786 0.0725 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0413(2) 0.0207(2) 0.0324(2) 0.0064(1) 0.0056(1) 0.0006(1) Ir(2) 0.0438(2) 0.0195(1) 0.0274(2) -0.0004(1) 0.0053(1) 0.0014(1) Rh(1) 0.0359(3) 0.0223(3) 0.0311(3) 0.0035(2) 0.0036(3) 0.0049(2) Rh(2) 0.0308(3) 0.0222(3) 0.0282(3) 0.0019(2) 0.0019(3) 0.0041(2) O(1) 0.047(3) 0.026(3) 0.047(3) 0.005(2) 0.014(3) 0.010(2) O(2) 0.043(3) 0.033(3) 0.031(3) -0.011(2) 0.014(2) -0.002(2) O(3) 0.038(3) 0.036(3) 0.035(3) -0.006(2) 0.005(2) 0.000(2) O(4) 0.060(4) 0.049(4) 0.042(4) 0.027(3) -0.010(3) -0.014(3) O(5) 0.041(3) 0.024(3) 0.037(3) -0.003(2) -0.007(2) 0.008(2) O(6) 0.034(3) 0.034(3) 0.032(3) 0.013(2) -0.002(2) 0.001(2) O(7) 0.041(3) 0.031(3) 0.041(3) 0.013(2) 0.004(2) 0.003(2) O(8) 0.071(4) 0.042(3) 0.055(4) -0.018(3) 0.033(3) -0.012(3) C(1) 0.041(5) 0.023(4) 0.033(5) 0.003(3) 0.010(4) -0.009(3) C(2) 0.038(5) 0.024(4) 0.036(5) 0.006(3) 0.007(3) -0.008(3) C(3) 0.044(5) 0.032(4) 0.036(5) 0.012(4) -0.002(4) 0.001(3) C(4) 0.053(5) 0.031(4) 0.031(5) 0.003(4) 0.011(4) 0.010(3) C(5) 0.049(5) 0.023(4) 0.037(5) -0.004(3) 0.011(4) -0.004(3) C(6) 0.043(5) 0.022(4) 0.034(4) 0.005(3) 0.013(4) -0.004(3) C(7) 0.035(4) 0.035(4) 0.035(5) 0.002(3) 0.008(3) -0.001(3) C(8) 0.030(4) 0.025(4) 0.039(5) 0.008(3) 0.010(4) 0.006(3) C(9) 0.028(4) 0.032(4) 0.029(4) 0.004(3) -0.003(3) 0.003(3) C(10) 0.031(5) 0.039(5) 0.055(6) -0.002(4) 0.009(4) 0.002(4) C(11) 0.034(5) 0.056(6) 0.065(7) 0.000(4) 0.020(4) 0.013(5) C(12) 0.041(5) 0.062(6) 0.036(5) 0.013(4) 0.017(4) 0.013(4) C(13) 0.031(4) 0.037(4) 0.037(5) 0.009(3) 0.009(3) 0.007(3) C(14) 0.049(5) 0.033(4) 0.042(5) 0.008(4) 0.020(4) -0.007(4) C(15) 0.054(5) 0.023(4) 0.034(5) 0.003(3) 0.011(4) -0.002(3) C(16) 0.048(5) 0.031(4) 0.036(5) 0.002(4) 0.008(4) -0.013(4) C(17) 0.053(6) 0.042(5) 0.044(5) -0.002(4) 0.019(4) -0.013(4) C(18) 0.073(7) 0.044(5) 0.038(5) -0.002(5) 0.008(5) -0.004(4) C(19) 0.051(6) 0.037(5) 0.041(5) 0.001(4) -0.005(4) -0.004(4) C(20) 0.048(5) 0.033(4) 0.026(4) -0.006(4) 0.002(4) -0.006(3) C(21) 0.040(5) 0.041(5) 0.044(5) -0.007(4) -0.001(4) -0.009(4) C(22) 0.037(4) 0.027(4) 0.037(5) 0.009(3) 0.007(3) 0.005(3) C(23) 0.032(4) 0.037(4) 0.037(5) -0.002(3) 0.007(4) 0.002(4) C(24) 0.038(5) 0.066(6) 0.043(5) 0.002(4) -0.001(4) 0.010(5) C(25) 0.030(5) 0.056(6) 0.071(7) 0.012(4) 0.006(4) 0.022(5) C(26) 0.038(5) 0.039(5) 0.064(6) 0.012(4) 0.015(4) 0.014(4) C(27) 0.035(5) 0.038(4) 0.041(5) -0.003(3) 0.014(4) 0.002(4) C(28) 0.050(5) 0.035(4) 0.040(5) 0.010(4) 0.016(4) 0.000(4) C(29) 0.067(6) 0.051(6) 0.032(5) 0.016(5) -0.002(4) 0.000(4) C(30) 0.064(6) 0.030(4) 0.031(5) -0.004(4) 0.011(4) -0.006(3) C(31) 0.057(6) 0.046(5) 0.040(5) 0.004(4) 0.010(4) -0.007(4) C(32) 0.061(6) 0.026(4) 0.093(8) 0.006(4) 0.022(6) -0.014(5) C(33) 0.058(6) 0.021(4) 0.048(6) 0.005(4) 0.002(4) 0.003(4) C(34) 0.050(6) 0.033(5) 0.062(6) -0.001(4) 0.026(5) -0.010(4) C(35) 0.050(6) 0.060(6) 0.077(8) -0.003(5) -0.003(5) -0.036(6) C(36) 0.044(6) 0.093(8) 0.060(7) 0.014(5) -0.003(5) -0.005(6) C(37) 0.13(1) 0.043(6) 0.037(6) -0.002(6) -0.009(6) 0.001(5) C(38) 0.119(9) 0.045(5) 0.046(6) -0.012(6) 0.042(6) 0.004(5) C(39) 0.24(2) 0.064(8) 0.12(1) -0.06(1) 0.12(1) -0.024(8) C(40) 0.066(7) 0.038(5) 0.095(9) -0.008(5) -0.008(6) 0.026(6) C(41) 0.076(7) 0.024(4) 0.057(6) 0.029(4) -0.001(5) 0.000(4) C(42) 0.049(6) 0.038(5) 0.078(7) 0.017(4) 0.004(5) 0.023(5) C(43) 0.056(7) 0.101(10) 0.11(1) -0.001(6) -0.036(7) 0.051(9) C(44) 0.27(2) 0.13(1) 0.08(1) 0.13(1) -0.10(1) -0.035(9) C(45) 0.043(5) 0.014(3) 0.025(4) 0.000(3) -0.005(3) -0.006(3) C(46) 0.038(4) 0.026(4) 0.030(4) 0.002(3) 0.004(3) -0.009(3) C(47) 0.045(5) 0.027(4) 0.036(5) 0.001(3) 0.015(4) -0.001(3) C(48) 0.059(6) 0.025(4) 0.033(5) 0.010(4) 0.009(4) -0.004(3) C(49) 0.040(5) 0.028(4) 0.028(4) 0.007(3) 0.001(3) 0.000(3) C(50) 0.033(4) 0.027(4) 0.036(5) 0.004(3) 0.003(3) -0.008(3) C(51) 0.034(4) 0.030(4) 0.031(4) 0.009(3) 0.001(3) -0.006(3) C(52) 0.037(4) 0.023(3) 0.026(4) -0.003(3) 0.005(3) 0.002(3) C(53) 0.026(4) 0.036(4) 0.039(5) -0.001(3) 0.005(3) -0.006(3) C(54) 0.033(5) 0.042(5) 0.059(6) 0.008(4) 0.012(4) 0.000(4) C(55) 0.031(5) 0.064(6) 0.050(6) 0.011(4) -0.003(4) 0.007(5) C(56) 0.041(5) 0.047(5) 0.044(5) -0.004(4) 0.000(4) 0.006(4) C(57) 0.031(4) 0.038(4) 0.029(4) -0.001(3) 0.002(3) 0.005(3) C(58) 0.048(5) 0.035(4) 0.039(5) -0.006(4) -0.003(4) -0.008(4) C(59) 0.057(5) 0.021(4) 0.027(4) 0.008(3) 0.003(4) -0.003(3) C(60) 0.055(5) 0.024(4) 0.036(5) 0.004(3) -0.001(4) -0.004(3) C(61) 0.048(5) 0.047(5) 0.035(5) 0.004(4) -0.006(4) -0.012(4) C(62) 0.069(7) 0.039(5) 0.031(5) 0.005(4) -0.004(5) -0.006(4) C(63) 0.060(6) 0.036(4) 0.033(5) 0.005(4) 0.008(4) -0.009(4) C(64) 0.044(5) 0.029(4) 0.033(5) 0.005(3) 0.002(4) -0.005(3) C(65) 0.057(6) 0.035(4) 0.039(5) 0.010(4) 0.013(4) 0.000(4) C(66) 0.036(5) 0.038(4) 0.037(5) 0.002(3) 0.008(4) 0.006(4) C(67) 0.037(5) 0.038(4) 0.042(5) 0.014(4) 0.007(4) 0.005(4) C(68) 0.041(5) 0.078(7) 0.044(6) 0.015(5) 0.013(4) 0.007(5) C(69) 0.041(5) 0.074(7) 0.047(6) -0.008(5) 0.015(4) 0.018(5) C(70) 0.033(5) 0.050(5) 0.061(6) -0.001(4) 0.000(4) 0.019(5) C(71) 0.033(4) 0.032(4) 0.045(5) 0.000(3) 0.004(4) 0.006(4) C(72) 0.039(5) 0.028(4) 0.052(5) -0.002(3) -0.002(4) 0.003(4) C(73) 0.13(1) 0.040(5) 0.029(5) 0.013(6) -0.022(6) -0.007(4) C(74) 0.110(9) 0.060(7) 0.037(6) -0.042(7) 0.014(6) -0.015(5) C(75) 0.093(9) 0.10(1) 0.073(9) -0.031(8) 0.040(7) -0.048(7) C(76) 0.12(1) 0.064(8) 0.11(1) 0.017(7) 0.037(9) -0.038(7) C(77) 0.100(9) 0.021(4) 0.065(7) 0.013(5) 0.000(6) -0.018(4) C(78) 0.120(10) 0.024(4) 0.048(6) -0.024(5) 0.035(6) -0.010(4) C(79) 0.088(9) 0.070(8) 0.12(1) -0.034(7) -0.003(8) -0.047(8) C(80) 0.083(9) 0.10(1) 0.083(10) 0.014(8) -0.024(7) -0.035(8) C(81) 0.044(5) 0.038(4) 0.039(5) 0.010(4) 0.002(4) 0.013(4) C(82) 0.035(4) 0.043(5) 0.032(5) 0.011(4) 0.002(4) 0.008(4) C(83) 0.067(7) 0.075(7) 0.043(6) 0.020(5) 0.031(5) 0.028(5) C(84) 0.044(6) 0.082(7) 0.080(8) 0.001(5) 0.028(5) 0.033(6) C(85) 0.042(5) 0.050(5) 0.057(6) -0.005(4) 0.003(4) 0.024(5) C(86) 0.054(6) 0.028(4) 0.055(6) -0.005(4) 0.013(4) 0.012(4) C(87) 0.075(7) 0.029(4) 0.061(6) 0.014(4) 0.010(5) 0.012(4) C(88) 0.053(6) 0.047(5) 0.083(8) 0.030(5) 0.009(5) 0.018(5) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) C(1) 2.388(7) . . yes Ir(1) C(2) 2.347(7) . . yes Ir(1) C(3) 2.270(8) . . yes Ir(1) C(4) 2.210(8) . . yes Ir(1) C(5) 2.294(8) . . yes Ir(1) C(6) 2.364(7) . . yes Ir(1) C(29) 2.114(8) . . yes Ir(1) C(30) 2.116(8) . . yes Ir(1) C(33) 2.123(8) . . yes Ir(1) C(34) 2.112(8) . . yes Ir(2) C(45) 2.367(6) . . yes Ir(2) C(46) 2.371(7) . . yes Ir(2) C(47) 2.300(8) . . yes Ir(2) C(48) 2.209(8) . . yes Ir(2) C(49) 2.278(7) . . yes Ir(2) C(50) 2.347(7) . . yes Ir(2) C(73) 2.112(9) . . yes Ir(2) C(74) 2.11(1) . . yes Ir(2) C(77) 2.129(8) . . yes Ir(2) C(78) 2.120(8) . . yes Rh(1) O(1) 2.064(5) . . yes Rh(1) O(2) 2.106(5) . . yes Rh(1) C(37) 2.086(10) . . yes Rh(1) C(38) 2.088(9) . . yes Rh(1) C(41) 2.091(8) . . yes Rh(1) C(42) 2.080(8) . . yes Rh(2) O(5) 2.058(5) . . yes Rh(2) O(6) 2.107(5) . . yes Rh(2) C(81) 2.088(7) . . yes Rh(2) C(82) 2.106(8) . . yes Rh(2) C(85) 2.076(8) . . yes Rh(2) C(86) 2.090(8) . . yes O(1) C(1) 1.286(8) . . yes O(2) C(8) 1.347(8) . . yes O(3) C(15) 1.393(9) . . yes O(4) C(22) 1.365(8) . . yes O(5) C(45) 1.298(8) . . yes O(6) C(52) 1.334(8) . . yes O(7) C(59) 1.380(9) . . yes O(8) C(66) 1.354(9) . . yes C(1) C(2) 1.451(10) . . yes C(1) C(6) 1.46(1) . . yes C(2) C(3) 1.39(1) . . yes C(2) C(28) 1.52(1) . . yes C(3) C(4) 1.40(1) . . yes C(4) C(5) 1.42(1) . . yes C(5) C(6) 1.393(10) . . yes C(6) C(7) 1.521(10) . . yes C(7) C(9) 1.49(1) . . yes C(8) C(9) 1.426(10) . . yes C(8) C(13) 1.41(1) . . yes C(9) C(10) 1.39(1) . . yes C(10) C(11) 1.38(1) . . yes C(11) C(12) 1.38(1) . . yes C(12) C(13) 1.39(1) . . yes C(13) C(14) 1.50(1) . . yes C(14) C(16) 1.52(1) . . yes C(15) C(16) 1.41(1) . . yes C(15) C(20) 1.38(1) . . yes C(16) C(17) 1.38(1) . . yes C(17) C(18) 1.39(1) . . yes C(18) C(19) 1.39(1) . . yes C(19) C(20) 1.39(1) . . yes C(20) C(21) 1.51(1) . . yes C(21) C(23) 1.51(1) . . yes C(22) C(23) 1.41(1) . . yes C(22) C(27) 1.38(1) . . yes C(23) C(24) 1.40(1) . . yes C(24) C(25) 1.37(1) . . yes C(25) C(26) 1.38(1) . . yes C(26) C(27) 1.39(1) . . yes C(27) C(28) 1.53(1) . . yes C(29) C(30) 1.39(1) . . yes C(29) C(36) 1.49(1) . . yes C(30) C(31) 1.50(1) . . yes C(31) C(32) 1.50(1) . . yes C(32) C(33) 1.50(1) . . yes C(33) C(34) 1.43(1) . . yes C(34) C(35) 1.55(1) . . yes C(35) C(36) 1.50(1) . . yes C(37) C(38) 1.36(1) . . yes C(37) C(44) 1.50(2) . . yes C(38) C(39) 1.51(1) . . yes C(39) C(40) 1.43(2) . . yes C(40) C(41) 1.51(1) . . yes C(41) C(42) 1.36(1) . . yes C(42) C(43) 1.50(1) . . yes C(43) C(44) 1.43(2) . . yes C(45) C(46) 1.45(1) . . yes C(45) C(50) 1.454(10) . . yes C(46) C(47) 1.413(10) . . yes C(46) C(72) 1.52(1) . . yes C(47) C(48) 1.40(1) . . yes C(48) C(49) 1.43(1) . . yes C(49) C(50) 1.396(10) . . yes C(50) C(51) 1.50(1) . . yes C(51) C(53) 1.510(10) . . yes C(52) C(53) 1.414(10) . . yes C(52) C(57) 1.421(10) . . yes C(53) C(54) 1.37(1) . . yes C(54) C(55) 1.40(1) . . yes C(55) C(56) 1.35(1) . . yes C(56) C(57) 1.39(1) . . yes C(57) C(58) 1.52(1) . . yes C(58) C(60) 1.49(1) . . yes C(59) C(60) 1.41(1) . . yes C(59) C(64) 1.39(1) . . yes C(60) C(61) 1.39(1) . . yes C(61) C(62) 1.40(1) . . yes C(62) C(63) 1.38(1) . . yes C(63) C(64) 1.40(1) . . yes C(64) C(65) 1.52(1) . . yes C(65) C(67) 1.52(1) . . yes C(66) C(67) 1.40(1) . . yes C(66) C(71) 1.40(1) . . yes C(67) C(68) 1.40(1) . . yes C(68) C(69) 1.39(1) . . yes C(69) C(70) 1.34(1) . . yes C(70) C(71) 1.39(1) . . yes C(71) C(72) 1.51(1) . . yes C(73) C(74) 1.37(1) . . yes C(73) C(80) 1.52(2) . . yes C(74) C(75) 1.50(2) . . yes C(75) C(76) 1.48(2) . . yes C(76) C(77) 1.49(2) . . yes C(77) C(78) 1.40(1) . . yes C(78) C(79) 1.53(2) . . yes C(79) C(80) 1.44(2) . . yes C(81) C(82) 1.37(1) . . yes C(81) C(88) 1.48(1) . . yes C(82) C(83) 1.51(1) . . yes C(83) C(84) 1.49(1) . . yes C(84) C(85) 1.53(1) . . yes C(85) C(86) 1.38(1) . . yes C(86) C(87) 1.52(1) . . yes C(87) C(88) 1.52(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 C(1) Ir(1) C(2) 35.7(2) . . . yes C(1) Ir(1) C(3) 64.0(3) . . . yes C(1) Ir(1) C(4) 76.6(3) . . . yes C(1) Ir(1) C(5) 63.8(3) . . . yes C(1) Ir(1) C(6) 35.8(2) . . . yes C(1) Ir(1) C(29) 93.0(3) . . . yes C(1) Ir(1) C(30) 98.6(3) . . . yes C(1) Ir(1) C(33) 162.1(3) . . . yes C(1) Ir(1) C(34) 158.0(3) . . . yes C(2) Ir(1) C(3) 35.1(3) . . . yes C(2) Ir(1) C(4) 64.5(3) . . . yes C(2) Ir(1) C(5) 75.1(3) . . . yes C(2) Ir(1) C(6) 63.8(3) . . . yes C(2) Ir(1) C(29) 114.9(3) . . . yes C(2) Ir(1) C(30) 98.2(3) . . . yes C(2) Ir(1) C(33) 126.5(3) . . . yes C(2) Ir(1) C(34) 162.3(3) . . . yes C(3) Ir(1) C(4) 36.5(3) . . . yes C(3) Ir(1) C(5) 64.7(3) . . . yes C(3) Ir(1) C(6) 75.3(3) . . . yes C(3) Ir(1) C(29) 149.1(3) . . . yes C(3) Ir(1) C(30) 121.0(3) . . . yes C(3) Ir(1) C(33) 101.1(3) . . . yes C(3) Ir(1) C(34) 127.8(3) . . . yes C(4) Ir(1) C(5) 36.6(3) . . . yes C(4) Ir(1) C(6) 64.4(3) . . . yes C(4) Ir(1) C(29) 161.8(3) . . . yes C(4) Ir(1) C(30) 156.8(3) . . . yes C(4) Ir(1) C(33) 97.4(3) . . . yes C(4) Ir(1) C(34) 102.9(3) . . . yes C(5) Ir(1) C(6) 34.8(2) . . . yes C(5) Ir(1) C(29) 125.4(3) . . . yes C(5) Ir(1) C(30) 158.2(3) . . . yes C(5) Ir(1) C(33) 120.6(3) . . . yes C(5) Ir(1) C(34) 102.5(3) . . . yes C(6) Ir(1) C(29) 98.4(3) . . . yes C(6) Ir(1) C(30) 123.6(3) . . . yes C(6) Ir(1) C(33) 154.5(3) . . . yes C(6) Ir(1) C(34) 123.8(3) . . . yes C(29) Ir(1) C(30) 38.4(3) . . . yes C(29) Ir(1) C(33) 96.7(3) . . . yes C(29) Ir(1) C(34) 81.1(4) . . . yes C(30) Ir(1) C(33) 80.3(3) . . . yes C(30) Ir(1) C(34) 90.0(3) . . . yes C(33) Ir(1) C(34) 39.5(3) . . . yes C(45) Ir(2) C(46) 35.7(2) . . . yes C(45) Ir(2) C(47) 63.9(3) . . . yes C(45) Ir(2) C(48) 76.7(3) . . . yes C(45) Ir(2) C(49) 64.0(2) . . . yes C(45) Ir(2) C(50) 35.9(2) . . . yes C(45) Ir(2) C(73) 92.8(3) . . . yes C(45) Ir(2) C(74) 99.2(3) . . . yes C(45) Ir(2) C(77) 166.6(4) . . . yes C(45) Ir(2) C(78) 154.3(4) . . . yes C(46) Ir(2) C(47) 35.2(2) . . . yes C(46) Ir(2) C(48) 64.6(3) . . . yes C(46) Ir(2) C(49) 75.5(3) . . . yes C(46) Ir(2) C(50) 64.1(2) . . . yes C(46) Ir(2) C(73) 99.2(3) . . . yes C(46) Ir(2) C(74) 124.6(4) . . . yes C(46) Ir(2) C(77) 152.2(4) . . . yes C(46) Ir(2) C(78) 120.4(4) . . . yes C(47) Ir(2) C(48) 36.2(3) . . . yes C(47) Ir(2) C(49) 64.8(3) . . . yes C(47) Ir(2) C(50) 75.6(3) . . . yes C(47) Ir(2) C(73) 127.1(4) . . . yes C(47) Ir(2) C(74) 159.7(4) . . . yes C(47) Ir(2) C(77) 118.9(4) . . . yes C(47) Ir(2) C(78) 100.0(3) . . . yes C(48) Ir(2) C(49) 37.0(3) . . . yes C(48) Ir(2) C(50) 65.1(3) . . . yes C(48) Ir(2) C(73) 163.1(4) . . . yes C(48) Ir(2) C(74) 155.9(4) . . . yes C(48) Ir(2) C(77) 98.3(3) . . . yes C(48) Ir(2) C(78) 102.5(3) . . . yes C(49) Ir(2) C(50) 35.1(2) . . . yes C(49) Ir(2) C(73) 147.5(4) . . . yes C(49) Ir(2) C(74) 119.8(4) . . . yes C(49) Ir(2) C(77) 104.5(3) . . . yes C(49) Ir(2) C(78) 129.6(4) . . . yes C(50) Ir(2) C(73) 113.5(4) . . . yes C(50) Ir(2) C(74) 97.5(3) . . . yes C(50) Ir(2) C(77) 130.7(4) . . . yes C(50) Ir(2) C(78) 164.5(4) . . . yes C(73) Ir(2) C(74) 37.9(4) . . . yes C(73) Ir(2) C(77) 94.7(4) . . . yes C(73) Ir(2) C(78) 81.2(4) . . . yes C(74) Ir(2) C(77) 80.2(4) . . . yes C(74) Ir(2) C(78) 91.3(3) . . . yes C(77) Ir(2) C(78) 38.6(4) . . . yes O(1) Rh(1) O(2) 91.1(2) . . . yes O(1) Rh(1) C(37) 90.1(3) . . . yes O(1) Rh(1) C(38) 89.3(3) . . . yes O(1) Rh(1) C(41) 159.3(3) . . . yes O(1) Rh(1) C(42) 162.4(3) . . . yes O(2) Rh(1) C(37) 164.8(4) . . . yes O(2) Rh(1) C(38) 157.2(3) . . . yes O(2) Rh(1) C(41) 89.5(3) . . . yes O(2) Rh(1) C(42) 92.2(3) . . . yes C(37) Rh(1) C(38) 38.0(4) . . . yes C(37) Rh(1) C(41) 94.8(4) . . . yes C(37) Rh(1) C(42) 82.3(4) . . . yes C(38) Rh(1) C(41) 82.3(4) . . . yes C(38) Rh(1) C(42) 94.2(4) . . . yes C(41) Rh(1) C(42) 38.1(3) . . . yes O(5) Rh(2) O(6) 92.8(2) . . . yes O(5) Rh(2) C(81) 86.5(2) . . . yes O(5) Rh(2) C(82) 89.0(3) . . . yes O(5) Rh(2) C(85) 158.6(3) . . . yes O(5) Rh(2) C(86) 161.8(3) . . . yes O(6) Rh(2) C(81) 149.7(3) . . . yes O(6) Rh(2) C(82) 171.9(2) . . . yes O(6) Rh(2) C(85) 92.9(3) . . . yes O(6) Rh(2) C(86) 89.8(3) . . . yes C(81) Rh(2) C(82) 38.2(3) . . . yes C(81) Rh(2) C(85) 98.8(3) . . . yes C(81) Rh(2) C(86) 82.2(3) . . . yes C(82) Rh(2) C(85) 82.7(3) . . . yes C(82) Rh(2) C(86) 90.9(3) . . . yes C(85) Rh(2) C(86) 38.8(3) . . . yes Rh(1) O(1) C(1) 126.2(5) . . . yes Rh(1) O(2) C(8) 130.2(5) . . . yes Rh(2) O(5) C(45) 126.1(4) . . . yes Rh(2) O(6) C(52) 131.6(4) . . . yes Ir(1) C(1) O(1) 124.6(5) . . . yes Ir(1) C(1) C(2) 70.6(4) . . . yes Ir(1) C(1) C(6) 71.2(4) . . . yes O(1) C(1) C(2) 120.2(7) . . . yes O(1) C(1) C(6) 122.2(7) . . . yes C(2) C(1) C(6) 117.4(7) . . . yes Ir(1) C(2) C(1) 73.7(4) . . . yes Ir(1) C(2) C(3) 69.5(4) . . . yes Ir(1) C(2) C(28) 130.7(5) . . . yes C(1) C(2) C(3) 120.5(7) . . . yes C(1) C(2) C(28) 118.7(7) . . . yes C(3) C(2) C(28) 120.8(7) . . . yes Ir(1) C(3) C(2) 75.5(4) . . . yes Ir(1) C(3) C(4) 69.4(4) . . . yes C(2) C(3) C(4) 121.0(7) . . . yes Ir(1) C(4) C(3) 74.1(4) . . . yes Ir(1) C(4) C(5) 75.0(5) . . . yes C(3) C(4) C(5) 120.0(7) . . . yes Ir(1) C(5) C(4) 68.5(4) . . . yes Ir(1) C(5) C(6) 75.4(4) . . . yes C(4) C(5) C(6) 120.8(7) . . . yes Ir(1) C(6) C(1) 73.0(4) . . . yes Ir(1) C(6) C(5) 69.9(4) . . . yes Ir(1) C(6) C(7) 131.6(5) . . . yes C(1) C(6) C(5) 120.1(7) . . . yes C(1) C(6) C(7) 120.7(6) . . . yes C(5) C(6) C(7) 119.1(7) . . . yes C(6) C(7) C(9) 111.2(6) . . . yes O(2) C(8) C(9) 119.0(7) . . . yes O(2) C(8) C(13) 120.1(7) . . . yes C(9) C(8) C(13) 120.9(7) . . . yes C(7) C(9) C(8) 121.6(7) . . . yes C(7) C(9) C(10) 121.0(7) . . . yes C(8) C(9) C(10) 117.3(7) . . . yes C(9) C(10) C(11) 123.0(7) . . . yes C(10) C(11) C(12) 118.2(8) . . . yes C(11) C(12) C(13) 123.1(8) . . . yes C(8) C(13) C(12) 117.5(7) . . . yes C(8) C(13) C(14) 121.9(7) . . . yes C(12) C(13) C(14) 120.6(7) . . . yes C(13) C(14) C(16) 116.1(6) . . . yes O(3) C(15) C(16) 118.1(7) . . . yes O(3) C(15) C(20) 118.4(7) . . . yes C(16) C(15) C(20) 123.4(8) . . . yes C(14) C(16) C(15) 120.7(7) . . . yes C(14) C(16) C(17) 122.5(8) . . . yes C(15) C(16) C(17) 116.8(8) . . . yes C(16) C(17) C(18) 121.8(8) . . . yes C(17) C(18) C(19) 119.5(8) . . . yes C(18) C(19) C(20) 121.3(8) . . . yes C(15) C(20) C(19) 117.3(8) . . . yes C(15) C(20) C(21) 122.4(7) . . . yes C(19) C(20) C(21) 120.4(7) . . . yes C(20) C(21) C(23) 116.5(6) . . . yes O(4) C(22) C(23) 123.2(7) . . . yes O(4) C(22) C(27) 114.8(7) . . . yes C(23) C(22) C(27) 122.0(7) . . . yes C(21) C(23) C(22) 122.2(7) . . . yes C(21) C(23) C(24) 120.9(7) . . . yes C(22) C(23) C(24) 116.8(7) . . . yes C(23) C(24) C(25) 121.4(8) . . . yes C(24) C(25) C(26) 120.7(8) . . . yes C(25) C(26) C(27) 120.2(8) . . . yes C(22) C(27) C(26) 118.7(8) . . . yes C(22) C(27) C(28) 120.1(7) . . . yes C(26) C(27) C(28) 121.1(7) . . . yes C(2) C(28) C(27) 111.3(6) . . . yes Ir(1) C(29) C(30) 70.9(5) . . . yes Ir(1) C(29) C(36) 113.7(7) . . . yes C(30) C(29) C(36) 123.3(8) . . . yes Ir(1) C(30) C(29) 70.8(5) . . . yes Ir(1) C(30) C(31) 115.1(6) . . . yes C(29) C(30) C(31) 123.4(7) . . . yes C(30) C(31) C(32) 112.0(7) . . . yes C(31) C(32) C(33) 113.5(7) . . . yes Ir(1) C(33) C(32) 111.8(5) . . . yes Ir(1) C(33) C(34) 69.9(4) . . . yes C(32) C(33) C(34) 124.9(8) . . . yes Ir(1) C(34) C(33) 70.7(4) . . . yes Ir(1) C(34) C(35) 113.2(6) . . . yes C(33) C(34) C(35) 121.6(8) . . . yes C(34) C(35) C(36) 113.1(8) . . . yes C(29) C(36) C(35) 113.0(8) . . . yes Rh(1) C(37) C(38) 71.1(6) . . . yes Rh(1) C(37) C(44) 110.2(10) . . . yes C(38) C(37) C(44) 124(1) . . . yes Rh(1) C(38) C(37) 70.9(6) . . . yes Rh(1) C(38) C(39) 111.4(7) . . . yes C(37) C(38) C(39) 125(1) . . . yes C(38) C(39) C(40) 116.3(9) . . . yes C(39) C(40) C(41) 115.7(8) . . . yes Rh(1) C(41) C(40) 111.7(6) . . . yes Rh(1) C(41) C(42) 70.6(5) . . . yes C(40) C(41) C(42) 124.9(9) . . . yes Rh(1) C(42) C(41) 71.4(5) . . . yes Rh(1) C(42) C(43) 113.4(8) . . . yes C(41) C(42) C(43) 123.1(9) . . . yes C(42) C(43) C(44) 113.4(9) . . . yes C(37) C(44) C(43) 118(1) . . . yes Ir(2) C(45) O(5) 123.8(5) . . . yes Ir(2) C(45) C(46) 72.3(4) . . . yes Ir(2) C(45) C(50) 71.3(4) . . . yes O(5) C(45) C(46) 118.9(6) . . . yes O(5) C(45) C(50) 121.8(7) . . . yes C(46) C(45) C(50) 119.2(6) . . . yes Ir(2) C(46) C(45) 72.0(4) . . . yes Ir(2) C(46) C(47) 69.7(4) . . . yes Ir(2) C(46) C(72) 129.9(5) . . . yes C(45) C(46) C(47) 119.2(7) . . . yes C(45) C(46) C(72) 120.7(7) . . . yes C(47) C(46) C(72) 120.2(7) . . . yes Ir(2) C(47) C(46) 75.2(4) . . . yes Ir(2) C(47) C(48) 68.4(4) . . . yes C(46) C(47) C(48) 120.9(7) . . . yes Ir(2) C(48) C(47) 75.4(5) . . . yes Ir(2) C(48) C(49) 74.1(4) . . . yes C(47) C(48) C(49) 120.2(7) . . . yes Ir(2) C(49) C(48) 68.9(4) . . . yes Ir(2) C(49) C(50) 75.2(4) . . . yes C(48) C(49) C(50) 120.8(7) . . . yes Ir(2) C(50) C(45) 72.8(4) . . . yes Ir(2) C(50) C(49) 69.8(4) . . . yes Ir(2) C(50) C(51) 131.3(5) . . . yes C(45) C(50) C(49) 119.5(7) . . . yes C(45) C(50) C(51) 120.9(7) . . . yes C(49) C(50) C(51) 119.6(6) . . . yes C(50) C(51) C(53) 112.0(6) . . . yes O(6) C(52) C(53) 121.3(6) . . . yes O(6) C(52) C(57) 119.6(6) . . . yes C(53) C(52) C(57) 119.1(7) . . . yes C(51) C(53) C(52) 120.1(6) . . . yes C(51) C(53) C(54) 120.0(7) . . . yes C(52) C(53) C(54) 119.8(7) . . . yes C(53) C(54) C(55) 121.3(7) . . . yes C(54) C(55) C(56) 118.2(7) . . . yes C(55) C(56) C(57) 124.0(8) . . . yes C(52) C(57) C(56) 117.5(7) . . . yes C(52) C(57) C(58) 121.0(6) . . . yes C(56) C(57) C(58) 121.5(7) . . . yes C(57) C(58) C(60) 115.2(6) . . . yes O(7) C(59) C(60) 118.3(7) . . . yes O(7) C(59) C(64) 119.2(7) . . . yes C(60) C(59) C(64) 122.4(8) . . . yes C(58) C(60) C(59) 120.8(7) . . . yes C(58) C(60) C(61) 122.2(8) . . . yes C(59) C(60) C(61) 117.0(8) . . . yes C(60) C(61) C(62) 121.3(8) . . . yes C(61) C(62) C(63) 120.3(8) . . . yes C(62) C(63) C(64) 120.3(8) . . . yes C(59) C(64) C(63) 118.7(7) . . . yes C(59) C(64) C(65) 120.9(7) . . . yes C(63) C(64) C(65) 120.4(8) . . . yes C(64) C(65) C(67) 115.9(6) . . . yes O(8) C(66) C(67) 123.0(7) . . . yes O(8) C(66) C(71) 116.2(7) . . . yes C(67) C(66) C(71) 120.7(8) . . . yes C(65) C(67) C(66) 121.2(7) . . . yes C(65) C(67) C(68) 120.5(8) . . . yes C(66) C(67) C(68) 118.3(8) . . . yes C(67) C(68) C(69) 119.9(8) . . . yes C(68) C(69) C(70) 121.0(8) . . . yes C(69) C(70) C(71) 121.4(8) . . . yes C(66) C(71) C(70) 118.4(8) . . . yes C(66) C(71) C(72) 119.4(7) . . . yes C(70) C(71) C(72) 122.2(7) . . . yes C(46) C(72) C(71) 111.1(6) . . . yes Ir(2) C(73) C(74) 71.0(6) . . . yes Ir(2) C(73) C(80) 112.7(8) . . . yes C(74) C(73) C(80) 124.6(9) . . . yes Ir(2) C(74) C(73) 71.1(6) . . . yes Ir(2) C(74) C(75) 114.3(8) . . . yes C(73) C(74) C(75) 120.2(9) . . . yes C(74) C(75) C(76) 114.4(9) . . . yes C(75) C(76) C(77) 112.8(9) . . . yes Ir(2) C(77) C(76) 113.3(8) . . . yes Ir(2) C(77) C(78) 70.4(5) . . . yes C(76) C(77) C(78) 125.1(10) . . . yes Ir(2) C(78) C(77) 71.1(5) . . . yes Ir(2) C(78) C(79) 112.1(7) . . . yes C(77) C(78) C(79) 121.6(9) . . . yes C(78) C(79) C(80) 116.5(9) . . . yes C(73) C(80) C(79) 113.3(9) . . . yes Rh(2) C(81) C(82) 71.6(4) . . . yes Rh(2) C(81) C(88) 110.2(6) . . . yes C(82) C(81) C(88) 126.9(8) . . . yes Rh(2) C(82) C(81) 70.2(5) . . . yes Rh(2) C(82) C(83) 113.1(6) . . . yes C(81) C(82) C(83) 123.7(7) . . . yes C(82) C(83) C(84) 111.6(7) . . . yes C(83) C(84) C(85) 113.5(7) . . . yes Rh(2) C(85) C(84) 109.6(6) . . . yes Rh(2) C(85) C(86) 71.2(5) . . . yes C(84) C(85) C(86) 124.8(8) . . . yes Rh(2) C(86) C(85) 70.1(5) . . . yes Rh(2) C(86) C(87) 113.1(6) . . . yes C(85) C(86) C(87) 124.9(8) . . . yes C(86) C(87) C(88) 111.2(7) . . . yes C(81) C(88) C(87) 113.4(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 Ir(1) C(1) O(1) Rh(1) -141.8(4) . . . . yes Ir(1) C(1) C(2) C(3) 53.4(6) . . . . yes Ir(1) C(1) C(2) C(28) -127.9(6) . . . . yes Ir(1) C(1) C(6) C(5) -53.6(6) . . . . yes Ir(1) C(1) C(6) C(7) 128.8(7) . . . . yes Ir(1) C(2) C(1) O(1) 119.4(7) . . . . yes Ir(1) C(2) C(1) C(6) -55.4(6) . . . . yes Ir(1) C(2) C(3) C(4) 54.6(7) . . . . yes Ir(1) C(2) C(28) C(27) 155.8(5) . . . . yes Ir(1) C(3) C(2) C(1) -55.4(6) . . . . yes Ir(1) C(3) C(2) C(28) 126.0(7) . . . . yes Ir(1) C(3) C(4) C(5) 61.6(7) . . . . yes Ir(1) C(4) C(3) C(2) -57.4(7) . . . . yes Ir(1) C(4) C(5) C(6) 56.5(7) . . . . yes Ir(1) C(5) C(4) C(3) -61.1(7) . . . . yes Ir(1) C(5) C(6) C(1) 55.0(6) . . . . yes Ir(1) C(5) C(6) C(7) -127.3(6) . . . . yes Ir(1) C(6) C(1) O(1) -119.6(7) . . . . yes Ir(1) C(6) C(1) C(2) 55.2(6) . . . . yes Ir(1) C(6) C(5) C(4) -53.3(7) . . . . yes Ir(1) C(6) C(7) C(9) -160.0(5) . . . . yes Ir(1) C(29) C(30) C(31) -108.0(8) . . . . yes Ir(1) C(29) C(36) C(35) 27(1) . . . . yes Ir(1) C(30) C(29) C(36) 106.3(9) . . . . yes Ir(1) C(30) C(31) C(32) 10.3(9) . . . . yes Ir(1) C(33) C(32) C(31) 30.2(10) . . . . yes Ir(1) C(33) C(34) C(35) -105.9(8) . . . . yes Ir(1) C(34) C(33) C(32) 103.1(7) . . . . yes Ir(1) C(34) C(35) C(36) 8.4(10) . . . . yes Ir(2) C(45) O(5) Rh(2) -142.4(4) . . . . yes Ir(2) C(45) C(46) C(47) 53.1(6) . . . . yes Ir(2) C(45) C(46) C(72) -126.3(6) . . . . yes Ir(2) C(45) C(50) C(49) -53.8(6) . . . . yes Ir(2) C(45) C(50) C(51) 128.3(7) . . . . yes Ir(2) C(46) C(45) O(5) 119.4(6) . . . . yes Ir(2) C(46) C(45) C(50) -55.7(6) . . . . yes Ir(2) C(46) C(47) C(48) 52.9(6) . . . . yes Ir(2) C(46) C(72) C(71) 157.1(5) . . . . yes Ir(2) C(47) C(46) C(45) -54.3(6) . . . . yes Ir(2) C(47) C(46) C(72) 125.2(6) . . . . yes Ir(2) C(47) C(48) C(49) 61.5(6) . . . . yes Ir(2) C(48) C(47) C(46) -56.0(7) . . . . yes Ir(2) C(48) C(49) C(50) 56.6(6) . . . . yes Ir(2) C(49) C(48) C(47) -62.1(7) . . . . yes Ir(2) C(49) C(50) C(45) 55.2(6) . . . . yes Ir(2) C(49) C(50) C(51) -126.8(6) . . . . yes Ir(2) C(50) C(45) O(5) -118.7(6) . . . . yes Ir(2) C(50) C(45) C(46) 56.2(6) . . . . yes Ir(2) C(50) C(49) C(48) -53.6(6) . . . . yes Ir(2) C(50) C(51) C(53) -159.7(5) . . . . yes Ir(2) C(73) C(74) C(75) 107(1) . . . . yes Ir(2) C(73) C(80) C(79) -22(1) . . . . yes Ir(2) C(74) C(73) C(80) -105(1) . . . . yes Ir(2) C(74) C(75) C(76) -7(1) . . . . yes Ir(2) C(77) C(76) C(75) -24(1) . . . . yes Ir(2) C(77) C(78) C(79) 104.9(9) . . . . yes Ir(2) C(78) C(77) C(76) -105.3(10) . . . . yes Ir(2) C(78) C(79) C(80) -2(1) . . . . yes Rh(1) O(1) C(1) C(2) 131.9(6) . . . . yes Rh(1) O(1) C(1) C(6) -53.4(9) . . . . yes Rh(1) O(2) C(8) C(9) -45.4(9) . . . . yes Rh(1) O(2) C(8) C(13) 137.0(6) . . . . yes Rh(1) C(37) C(38) C(39) 103(1) . . . . yes Rh(1) C(37) C(44) C(43) -16(2) . . . . yes Rh(1) C(38) C(37) C(44) -101(1) . . . . yes Rh(1) C(38) C(39) C(40) 10(1) . . . . yes Rh(1) C(41) C(40) C(39) -11(1) . . . . yes Rh(1) C(41) C(42) C(43) 106(1) . . . . yes Rh(1) C(42) C(41) C(40) -103.5(8) . . . . yes Rh(1) C(42) C(43) C(44) 5(1) . . . . yes Rh(2) O(5) C(45) C(46) 130.3(5) . . . . yes Rh(2) O(5) C(45) C(50) -54.7(9) . . . . yes Rh(2) O(6) C(52) C(53) -40.8(9) . . . . yes Rh(2) O(6) C(52) C(57) 141.6(5) . . . . yes Rh(2) C(81) C(82) C(83) -105.1(8) . . . . yes Rh(2) C(81) C(88) C(87) 34.9(10) . . . . yes Rh(2) C(82) C(81) C(88) 101.8(9) . . . . yes Rh(2) C(82) C(83) C(84) 12.6(9) . . . . yes Rh(2) C(85) C(84) C(83) 34.2(10) . . . . yes Rh(2) C(85) C(86) C(87) -104.9(8) . . . . yes Rh(2) C(86) C(85) C(84) 101.2(9) . . . . yes Rh(2) C(86) C(87) C(88) 11.0(10) . . . . yes O(1) Rh(1) O(2) C(8) 98.2(6) . . . . yes O(1) Rh(1) C(37) C(38) 88.8(6) . . . . yes O(1) Rh(1) C(37) C(44) -150(1) . . . . yes O(1) Rh(1) C(38) C(37) -91.0(6) . . . . yes O(1) Rh(1) C(38) C(39) 147(1) . . . . yes O(1) Rh(1) C(41) C(40) -53(1) . . . . yes O(1) Rh(1) C(41) C(42) -174.0(7) . . . . yes O(1) Rh(1) C(42) C(41) 173.0(8) . . . . yes O(1) Rh(1) C(42) C(43) 54(1) . . . . yes O(1) C(1) Ir(1) C(2) -114.0(8) . . . . yes O(1) C(1) Ir(1) C(3) -142.1(7) . . . . yes O(1) C(1) Ir(1) C(4) -178.7(7) . . . . yes O(1) C(1) Ir(1) C(5) 144.7(7) . . . . yes O(1) C(1) Ir(1) C(6) 116.6(8) . . . . yes O(1) C(1) Ir(1) C(29) 16.4(7) . . . . yes O(1) C(1) Ir(1) C(30) -21.8(7) . . . . yes O(1) C(1) Ir(1) C(33) -106(1) . . . . yes O(1) C(1) Ir(1) C(34) 90(1) . . . . yes O(1) C(1) C(2) C(3) 172.8(7) . . . . yes O(1) C(1) C(2) C(28) -8(1) . . . . yes O(1) C(1) C(6) C(5) -173.2(7) . . . . yes O(1) C(1) C(6) C(7) 9(1) . . . . yes O(2) Rh(1) O(1) C(1) -12.6(6) . . . . yes O(2) Rh(1) C(37) C(38) -176.7(9) . . . . yes O(2) Rh(1) C(37) C(44) -55(1) . . . . yes O(2) Rh(1) C(38) C(37) 177.8(6) . . . . yes O(2) Rh(1) C(38) C(39) 56(1) . . . . yes O(2) Rh(1) C(41) C(40) -144.9(7) . . . . yes O(2) Rh(1) C(41) C(42) 94.3(6) . . . . yes O(2) Rh(1) C(42) C(41) -86.3(6) . . . . yes O(2) Rh(1) C(42) C(43) 154.9(7) . . . . yes O(2) C(8) C(9) C(7) -2(1) . . . . yes O(2) C(8) C(9) C(10) -179.6(6) . . . . yes O(2) C(8) C(13) C(12) -179.7(6) . . . . yes O(2) C(8) C(13) C(14) 1(1) . . . . yes O(3) C(15) C(16) C(14) 3.1(10) . . . . yes O(3) C(15) C(16) C(17) -176.8(7) . . . . yes O(3) C(15) C(20) C(19) 177.0(6) . . . . yes O(3) C(15) C(20) C(21) -2(1) . . . . yes O(4) C(22) C(23) C(21) -6(1) . . . . yes O(4) C(22) C(23) C(24) 174.3(7) . . . . yes O(4) C(22) C(27) C(26) -173.9(7) . . . . yes O(4) C(22) C(27) C(28) 8(1) . . . . yes O(5) Rh(2) O(6) C(52) 92.8(6) . . . . yes O(5) Rh(2) C(81) C(82) -92.9(5) . . . . yes O(5) Rh(2) C(81) C(88) 143.6(6) . . . . yes O(5) Rh(2) C(82) C(81) 85.6(5) . . . . yes O(5) Rh(2) C(82) C(83) -155.3(6) . . . . yes O(5) Rh(2) C(85) C(84) 47(1) . . . . yes O(5) Rh(2) C(85) C(86) 168.7(6) . . . . yes O(5) Rh(2) C(86) C(85) -166.8(7) . . . . yes O(5) Rh(2) C(86) C(87) -46(1) . . . . yes O(5) C(45) Ir(2) C(46) -113.4(8) . . . . yes O(5) C(45) Ir(2) C(47) -141.9(7) . . . . yes O(5) C(45) Ir(2) C(48) -178.1(7) . . . . yes O(5) C(45) Ir(2) C(49) 144.9(7) . . . . yes O(5) C(45) Ir(2) C(50) 116.2(8) . . . . yes O(5) C(45) Ir(2) C(73) -11.5(7) . . . . yes O(5) C(45) Ir(2) C(74) 26.1(7) . . . . yes O(5) C(45) Ir(2) C(77) 112(1) . . . . yes O(5) C(45) Ir(2) C(78) -86.9(10) . . . . yes O(5) C(45) C(46) C(47) 172.5(6) . . . . yes O(5) C(45) C(46) C(72) -6.9(10) . . . . yes O(5) C(45) C(50) C(49) -172.5(7) . . . . yes O(5) C(45) C(50) C(51) 9(1) . . . . yes O(6) Rh(2) O(5) C(45) -10.6(6) . . . . yes O(6) Rh(2) C(81) C(82) 177.6(4) . . . . yes O(6) Rh(2) C(81) C(88) 54.1(8) . . . . yes O(6) Rh(2) C(82) C(81) -171(1) . . . . yes O(6) Rh(2) C(82) C(83) -52(2) . . . . yes O(6) Rh(2) C(85) C(84) 152.6(6) . . . . yes O(6) Rh(2) C(85) C(86) -86.2(5) . . . . yes O(6) Rh(2) C(86) C(85) 94.8(5) . . . . yes O(6) Rh(2) C(86) C(87) -144.7(6) . . . . yes O(6) C(52) C(53) C(51) -4(1) . . . . yes O(6) C(52) C(53) C(54) 179.0(7) . . . . yes O(6) C(52) C(57) C(56) -179.5(7) . . . . yes O(6) C(52) C(57) C(58) 2(1) . . . . yes O(7) C(59) C(60) C(58) 6(1) . . . . yes O(7) C(59) C(60) C(61) -176.6(6) . . . . yes O(7) C(59) C(64) C(63) 176.9(6) . . . . yes O(7) C(59) C(64) C(65) -3(1) . . . . yes O(8) C(66) C(67) C(65) -7(1) . . . . yes O(8) C(66) C(67) C(68) 173.1(7) . . . . yes O(8) C(66) C(71) C(70) -171.9(7) . . . . yes O(8) C(66) C(71) C(72) 8(1) . . . . yes C(1) Ir(1) C(2) C(3) -132.4(7) . . . . yes C(1) Ir(1) C(2) C(28) 114.1(9) . . . . yes C(1) Ir(1) C(3) C(2) 28.7(4) . . . . yes C(1) Ir(1) C(3) C(4) -103.1(5) . . . . yes C(1) Ir(1) C(4) C(3) 64.1(4) . . . . yes C(1) Ir(1) C(4) C(5) -63.8(4) . . . . yes C(1) Ir(1) C(5) C(4) 103.3(5) . . . . yes C(1) Ir(1) C(5) C(6) -28.9(4) . . . . yes C(1) Ir(1) C(6) C(5) 132.2(7) . . . . yes C(1) Ir(1) C(6) C(7) -116.3(9) . . . . yes C(1) Ir(1) C(29) C(30) -100.0(5) . . . . yes C(1) Ir(1) C(29) C(36) 141.1(7) . . . . yes C(1) Ir(1) C(30) C(29) 84.0(5) . . . . yes C(1) Ir(1) C(30) C(31) -157.3(6) . . . . yes C(1) Ir(1) C(33) C(32) 69(1) . . . . yes C(1) Ir(1) C(33) C(34) -170.2(8) . . . . yes C(1) Ir(1) C(34) C(33) 172.0(7) . . . . yes C(1) Ir(1) C(34) C(35) -70(1) . . . . yes C(1) O(1) Rh(1) C(37) 152.2(7) . . . . yes C(1) O(1) Rh(1) C(38) -169.8(7) . . . . yes C(1) O(1) Rh(1) C(41) -104.1(10) . . . . yes C(1) O(1) Rh(1) C(42) 88(1) . . . . yes C(1) C(2) Ir(1) C(3) 132.4(7) . . . . yes C(1) C(2) Ir(1) C(4) 102.9(5) . . . . yes C(1) C(2) Ir(1) C(5) 65.5(5) . . . . yes C(1) C(2) Ir(1) C(6) 30.3(4) . . . . yes C(1) C(2) Ir(1) C(29) -57.0(5) . . . . yes C(1) C(2) Ir(1) C(30) -93.3(5) . . . . yes C(1) C(2) Ir(1) C(33) -177.2(4) . . . . yes C(1) C(2) Ir(1) C(34) 149.9(9) . . . . yes C(1) C(2) C(3) C(4) 0(1) . . . . yes C(1) C(2) C(28) C(27) -111.4(8) . . . . yes C(1) C(6) Ir(1) C(2) -30.2(4) . . . . yes C(1) C(6) Ir(1) C(3) -65.6(5) . . . . yes C(1) C(6) Ir(1) C(4) -102.9(5) . . . . yes C(1) C(6) Ir(1) C(5) -132.2(7) . . . . yes C(1) C(6) Ir(1) C(29) 83.5(5) . . . . yes C(1) C(6) Ir(1) C(30) 52.1(5) . . . . yes C(1) C(6) Ir(1) C(33) -150.7(6) . . . . yes C(1) C(6) Ir(1) C(34) 168.4(5) . . . . yes C(1) C(6) C(5) C(4) 1(1) . . . . yes C(1) C(6) C(7) C(9) 105.8(8) . . . . yes C(2) Ir(1) C(1) C(6) 129.4(7) . . . . yes C(2) Ir(1) C(3) C(4) -131.7(7) . . . . yes C(2) Ir(1) C(4) C(3) 28.4(4) . . . . yes C(2) Ir(1) C(4) C(5) -99.6(5) . . . . yes C(2) Ir(1) C(5) C(4) 67.0(5) . . . . yes C(2) Ir(1) C(5) C(6) -65.2(5) . . . . yes C(2) Ir(1) C(6) C(5) 102.0(5) . . . . yes C(2) Ir(1) C(6) C(7) -146.4(8) . . . . yes C(2) Ir(1) C(29) C(30) -70.7(5) . . . . yes C(2) Ir(1) C(29) C(36) 170.4(6) . . . . yes C(2) Ir(1) C(30) C(29) 120.1(5) . . . . yes C(2) Ir(1) C(30) C(31) -121.2(6) . . . . yes C(2) Ir(1) C(33) C(32) 74.4(7) . . . . yes C(2) Ir(1) C(33) C(34) -165.0(5) . . . . yes C(2) Ir(1) C(34) C(33) 43(1) . . . . yes C(2) Ir(1) C(34) C(35) 160.4(8) . . . . yes C(2) C(1) Ir(1) C(3) -28.2(4) . . . . yes C(2) C(1) Ir(1) C(4) -64.7(5) . . . . yes C(2) C(1) Ir(1) C(5) -101.3(5) . . . . yes C(2) C(1) Ir(1) C(6) -129.4(7) . . . . yes C(2) C(1) Ir(1) C(29) 130.4(5) . . . . yes C(2) C(1) Ir(1) C(30) 92.2(5) . . . . yes C(2) C(1) Ir(1) C(33) 7(1) . . . . yes C(2) C(1) Ir(1) C(34) -156.0(8) . . . . yes C(2) C(1) C(6) C(5) 1(1) . . . . yes C(2) C(1) C(6) C(7) -176.1(6) . . . . yes C(2) C(3) Ir(1) C(4) 131.7(7) . . . . yes C(2) C(3) Ir(1) C(5) 100.4(5) . . . . yes C(2) C(3) Ir(1) C(6) 65.1(4) . . . . yes C(2) C(3) Ir(1) C(29) -16.7(8) . . . . yes C(2) C(3) Ir(1) C(30) -55.6(5) . . . . yes C(2) C(3) Ir(1) C(33) -140.9(5) . . . . yes C(2) C(3) Ir(1) C(34) -173.4(4) . . . . yes C(2) C(3) C(4) C(5) 4(1) . . . . yes C(2) C(28) C(27) C(22) 71.6(9) . . . . yes C(2) C(28) C(27) C(26) -105.8(8) . . . . yes C(3) Ir(1) C(1) C(6) 101.2(5) . . . . yes C(3) Ir(1) C(2) C(28) -113.5(8) . . . . yes C(3) Ir(1) C(4) C(5) -128.0(6) . . . . yes C(3) Ir(1) C(5) C(4) 31.2(4) . . . . yes C(3) Ir(1) C(5) C(6) -101.0(5) . . . . yes C(3) Ir(1) C(6) C(5) 66.5(5) . . . . yes C(3) Ir(1) C(6) C(7) 178.1(7) . . . . yes C(3) Ir(1) C(29) C(30) -60.2(8) . . . . yes C(3) Ir(1) C(29) C(36) -179.1(6) . . . . yes C(3) Ir(1) C(30) C(29) 148.7(5) . . . . yes C(3) Ir(1) C(30) C(31) -92.6(6) . . . . yes C(3) Ir(1) C(33) C(32) 101.2(7) . . . . yes C(3) Ir(1) C(33) C(34) -138.2(5) . . . . yes C(3) Ir(1) C(34) C(33) 56.0(6) . . . . yes C(3) Ir(1) C(34) C(35) 173.0(5) . . . . yes C(3) C(2) Ir(1) C(4) -29.4(4) . . . . yes C(3) C(2) Ir(1) C(5) -66.9(5) . . . . yes C(3) C(2) Ir(1) C(6) -102.1(5) . . . . yes C(3) C(2) Ir(1) C(29) 170.6(5) . . . . yes C(3) C(2) Ir(1) C(30) 134.4(5) . . . . yes C(3) C(2) Ir(1) C(33) 50.4(6) . . . . yes C(3) C(2) Ir(1) C(34) 17(1) . . . . yes C(3) C(2) C(1) C(6) -2(1) . . . . yes C(3) C(2) C(28) C(27) 67.3(9) . . . . yes C(3) C(4) Ir(1) C(5) 128.0(6) . . . . yes C(3) C(4) Ir(1) C(6) 100.0(5) . . . . yes C(3) C(4) Ir(1) C(29) 120(1) . . . . yes C(3) C(4) Ir(1) C(30) -16.2(9) . . . . yes C(3) C(4) Ir(1) C(33) -98.8(5) . . . . yes C(3) C(4) Ir(1) C(34) -138.5(5) . . . . yes C(3) C(4) C(5) C(6) -4(1) . . . . yes C(4) Ir(1) C(1) C(6) 64.7(5) . . . . yes C(4) Ir(1) C(2) C(28) -143.0(7) . . . . yes C(4) Ir(1) C(5) C(6) -132.2(7) . . . . yes C(4) Ir(1) C(6) C(5) 29.3(5) . . . . yes C(4) Ir(1) C(6) C(7) 140.8(8) . . . . yes C(4) Ir(1) C(29) C(30) -154.3(9) . . . . yes C(4) Ir(1) C(29) C(36) 86(1) . . . . yes C(4) Ir(1) C(30) C(29) 159.9(7) . . . . yes C(4) Ir(1) C(30) C(31) -81.4(9) . . . . yes C(4) Ir(1) C(33) C(32) 138.0(7) . . . . yes C(4) Ir(1) C(33) C(34) -101.4(5) . . . . yes C(4) Ir(1) C(34) C(33) 85.9(5) . . . . yes C(4) Ir(1) C(34) C(35) -157.1(6) . . . . yes C(4) C(3) Ir(1) C(5) -31.3(4) . . . . yes C(4) C(3) Ir(1) C(6) -66.7(4) . . . . yes C(4) C(3) Ir(1) C(29) -148.4(6) . . . . yes C(4) C(3) Ir(1) C(30) 172.6(4) . . . . yes C(4) C(3) Ir(1) C(33) 87.4(5) . . . . yes C(4) C(3) Ir(1) C(34) 54.9(6) . . . . yes C(4) C(3) C(2) C(28) -179.4(7) . . . . yes C(4) C(5) Ir(1) C(6) 132.2(7) . . . . yes C(4) C(5) Ir(1) C(29) 177.2(5) . . . . yes C(4) C(5) Ir(1) C(30) 141.7(8) . . . . yes C(4) C(5) Ir(1) C(33) -57.0(5) . . . . yes C(4) C(5) Ir(1) C(34) -95.0(5) . . . . yes C(4) C(5) C(6) C(7) 179.4(7) . . . . yes C(5) Ir(1) C(1) C(6) 28.1(4) . . . . yes C(5) Ir(1) C(2) C(28) 179.6(7) . . . . yes C(5) Ir(1) C(6) C(7) 111.5(9) . . . . yes C(5) Ir(1) C(29) C(30) -159.7(4) . . . . yes C(5) Ir(1) C(29) C(36) 81.4(7) . . . . yes C(5) Ir(1) C(30) C(29) 49.7(10) . . . . yes C(5) Ir(1) C(30) C(31) 168.4(6) . . . . yes C(5) Ir(1) C(33) C(32) 168.2(6) . . . . yes C(5) Ir(1) C(33) C(34) -71.1(6) . . . . yes C(5) Ir(1) C(34) C(33) 123.4(5) . . . . yes C(5) Ir(1) C(34) C(35) -119.5(6) . . . . yes C(5) C(4) Ir(1) C(6) -27.9(4) . . . . yes C(5) C(4) Ir(1) C(29) -7(1) . . . . yes C(5) C(4) Ir(1) C(30) -144.2(7) . . . . yes C(5) C(4) Ir(1) C(33) 133.3(5) . . . . yes C(5) C(4) Ir(1) C(34) 93.6(5) . . . . yes C(5) C(6) Ir(1) C(29) -144.4(5) . . . . yes C(5) C(6) Ir(1) C(30) -175.8(5) . . . . yes C(5) C(6) Ir(1) C(33) -18.6(9) . . . . yes C(5) C(6) Ir(1) C(34) -59.5(6) . . . . yes C(5) C(6) C(7) C(9) -71.8(9) . . . . yes C(6) Ir(1) C(2) C(28) 144.4(7) . . . . yes C(6) Ir(1) C(29) C(30) -135.6(5) . . . . yes C(6) Ir(1) C(29) C(36) 105.5(7) . . . . yes C(6) Ir(1) C(30) C(29) 56.2(6) . . . . yes C(6) Ir(1) C(30) C(31) 174.9(5) . . . . yes C(6) Ir(1) C(33) C(32) -179.6(6) . . . . yes C(6) Ir(1) C(33) C(34) -59.0(9) . . . . yes C(6) Ir(1) C(34) C(33) 153.6(5) . . . . yes C(6) Ir(1) C(34) C(35) -89.3(6) . . . . yes C(6) C(1) Ir(1) C(29) -100.2(5) . . . . yes C(6) C(1) Ir(1) C(30) -138.4(5) . . . . yes C(6) C(1) Ir(1) C(33) 136.7(9) . . . . yes C(6) C(1) Ir(1) C(34) -26(1) . . . . yes C(6) C(1) C(2) C(28) 176.6(6) . . . . yes C(6) C(5) Ir(1) C(29) 45.0(6) . . . . yes C(6) C(5) Ir(1) C(30) 9(1) . . . . yes C(6) C(5) Ir(1) C(33) 170.8(5) . . . . yes C(6) C(5) Ir(1) C(34) 132.8(5) . . . . yes C(6) C(7) C(9) C(8) -65.2(9) . . . . yes C(6) C(7) C(9) C(10) 111.5(8) . . . . yes C(7) C(6) Ir(1) C(29) -32.8(7) . . . . yes C(7) C(6) Ir(1) C(30) -64.2(8) . . . . yes C(7) C(6) Ir(1) C(33) 93.0(9) . . . . yes C(7) C(6) Ir(1) C(34) 52.1(8) . . . . yes C(7) C(9) C(8) C(13) 174.7(7) . . . . yes C(7) C(9) C(10) C(11) -177.0(8) . . . . yes C(8) O(2) Rh(1) C(37) 3(1) . . . . yes C(8) O(2) Rh(1) C(38) -170.9(8) . . . . yes C(8) O(2) Rh(1) C(41) -102.5(6) . . . . yes C(8) O(2) Rh(1) C(42) -64.5(6) . . . . yes C(8) C(9) C(10) C(11) 0(1) . . . . yes C(8) C(13) C(12) C(11) -1(1) . . . . yes C(8) C(13) C(14) C(16) 72.1(10) . . . . yes C(9) C(8) C(13) C(12) 2(1) . . . . yes C(9) C(8) C(13) C(14) -176.2(7) . . . . yes C(9) C(10) C(11) C(12) 1(1) . . . . yes C(10) C(9) C(8) C(13) -2(1) . . . . yes C(10) C(11) C(12) C(13) 0(1) . . . . yes C(11) C(12) C(13) C(14) 177.6(8) . . . . yes C(12) C(13) C(14) C(16) -106.8(8) . . . . yes C(13) C(14) C(16) C(15) -95.8(9) . . . . yes C(13) C(14) C(16) C(17) 84.0(9) . . . . yes C(14) C(16) C(15) C(20) -178.0(7) . . . . yes C(14) C(16) C(17) C(18) 179.5(7) . . . . yes C(15) C(16) C(17) C(18) 0(1) . . . . yes C(15) C(20) C(19) C(18) 0(1) . . . . yes C(15) C(20) C(21) C(23) 93.3(9) . . . . yes C(16) C(15) C(20) C(19) -1(1) . . . . yes C(16) C(15) C(20) C(21) 178.9(7) . . . . yes C(16) C(17) C(18) C(19) 0(1) . . . . yes C(17) C(16) C(15) C(20) 2(1) . . . . yes C(17) C(18) C(19) C(20) 1(1) . . . . yes C(18) C(19) C(20) C(21) 179.4(7) . . . . yes C(19) C(20) C(21) C(23) -85.8(9) . . . . yes C(20) C(21) C(23) C(22) -72.8(10) . . . . yes C(20) C(21) C(23) C(24) 106.7(9) . . . . yes C(21) C(23) C(22) C(27) 174.4(7) . . . . yes C(21) C(23) C(24) C(25) -178.2(8) . . . . yes C(22) C(23) C(24) C(25) 1(1) . . . . yes C(22) C(27) C(26) C(25) -2(1) . . . . yes C(23) C(22) C(27) C(26) 5(1) . . . . yes C(23) C(22) C(27) C(28) -172.0(7) . . . . yes C(23) C(24) C(25) C(26) 1(1) . . . . yes C(24) C(23) C(22) C(27) -5(1) . . . . yes C(24) C(25) C(26) C(27) -1(1) . . . . yes C(25) C(26) C(27) C(28) 175.4(8) . . . . yes C(28) C(2) Ir(1) C(29) 57.1(7) . . . . yes C(28) C(2) Ir(1) C(30) 20.9(7) . . . . yes C(28) C(2) Ir(1) C(33) -63.1(8) . . . . yes C(28) C(2) Ir(1) C(34) -95(1) . . . . yes C(29) Ir(1) C(30) C(31) 118.7(8) . . . . yes C(29) Ir(1) C(33) C(32) -53.5(7) . . . . yes C(29) Ir(1) C(33) C(34) 67.1(6) . . . . yes C(29) Ir(1) C(34) C(33) -112.1(6) . . . . yes C(29) Ir(1) C(34) C(35) 4.9(6) . . . . yes C(29) C(30) Ir(1) C(33) -114.1(5) . . . . yes C(29) C(30) Ir(1) C(34) -75.6(5) . . . . yes C(29) C(30) C(31) C(32) 93(1) . . . . yes C(29) C(36) C(35) C(34) -22(1) . . . . yes C(30) Ir(1) C(29) C(36) -118.9(9) . . . . yes C(30) Ir(1) C(33) C(32) -18.7(7) . . . . yes C(30) Ir(1) C(33) C(34) 101.9(6) . . . . yes C(30) Ir(1) C(34) C(33) -74.7(5) . . . . yes C(30) Ir(1) C(34) C(35) 42.4(6) . . . . yes C(30) C(29) Ir(1) C(33) 65.0(5) . . . . yes C(30) C(29) Ir(1) C(34) 101.3(5) . . . . yes C(30) C(29) C(36) C(35) -54(1) . . . . yes C(30) C(31) C(32) C(33) -26(1) . . . . yes C(31) C(30) Ir(1) C(33) 4.7(6) . . . . yes C(31) C(30) Ir(1) C(34) 43.1(7) . . . . yes C(31) C(30) C(29) C(36) -1(1) . . . . yes C(31) C(32) C(33) C(34) -49(1) . . . . yes C(32) C(33) Ir(1) C(34) -120.6(9) . . . . yes C(32) C(33) C(34) C(35) -2(1) . . . . yes C(33) Ir(1) C(29) C(36) -53.9(7) . . . . yes C(33) Ir(1) C(34) C(35) 117.0(8) . . . . yes C(33) C(34) C(35) C(36) 89(1) . . . . yes C(34) Ir(1) C(29) C(36) -17.6(7) . . . . yes C(37) Rh(1) C(38) C(39) -121(1) . . . . yes C(37) Rh(1) C(41) C(40) 49.8(7) . . . . yes C(37) Rh(1) C(41) C(42) -71.1(7) . . . . yes C(37) Rh(1) C(42) C(41) 108.0(7) . . . . yes C(37) Rh(1) C(42) C(43) -10.8(7) . . . . yes C(37) C(38) Rh(1) C(41) 108.0(7) . . . . yes C(37) C(38) Rh(1) C(42) 71.8(7) . . . . yes C(37) C(38) C(39) C(40) -70(1) . . . . yes C(37) C(44) C(43) C(42) 7(2) . . . . yes C(38) Rh(1) C(37) C(44) 121(1) . . . . yes C(38) Rh(1) C(41) C(40) 13.8(7) . . . . yes C(38) Rh(1) C(41) C(42) -107.1(7) . . . . yes C(38) Rh(1) C(42) C(41) 71.8(7) . . . . yes C(38) Rh(1) C(42) C(43) -47.0(8) . . . . yes C(38) C(37) Rh(1) C(41) -71.0(7) . . . . yes C(38) C(37) Rh(1) C(42) -107.1(7) . . . . yes C(38) C(37) C(44) C(43) 64(2) . . . . yes C(38) C(39) C(40) C(41) 0(1) . . . . yes C(39) C(38) Rh(1) C(41) -13(1) . . . . yes C(39) C(38) Rh(1) C(42) -49(1) . . . . yes C(39) C(38) C(37) C(44) 1(1) . . . . yes C(39) C(40) C(41) C(42) 68(1) . . . . yes C(40) C(41) Rh(1) C(42) 120.8(10) . . . . yes C(40) C(41) C(42) C(43) 2(1) . . . . yes C(41) Rh(1) C(37) C(44) 50(1) . . . . yes C(41) Rh(1) C(42) C(43) -118.8(10) . . . . yes C(41) C(42) C(43) C(44) -77(1) . . . . yes C(42) Rh(1) C(37) C(44) 14(1) . . . . yes C(45) Ir(2) C(46) C(47) -131.8(6) . . . . yes C(45) Ir(2) C(46) C(72) 115.3(9) . . . . yes C(45) Ir(2) C(47) C(46) 28.9(4) . . . . yes C(45) Ir(2) C(47) C(48) -103.7(5) . . . . yes C(45) Ir(2) C(48) C(47) 63.7(4) . . . . yes C(45) Ir(2) C(48) C(49) -64.2(4) . . . . yes C(45) Ir(2) C(49) C(48) 102.9(5) . . . . yes C(45) Ir(2) C(49) C(50) -29.3(4) . . . . yes C(45) Ir(2) C(50) C(49) 131.5(7) . . . . yes C(45) Ir(2) C(50) C(51) -116.3(9) . . . . yes C(45) Ir(2) C(73) C(74) 101.5(6) . . . . yes C(45) Ir(2) C(73) C(80) -138.1(8) . . . . yes C(45) Ir(2) C(74) C(73) -82.6(6) . . . . yes C(45) Ir(2) C(74) C(75) 162.0(8) . . . . yes C(45) Ir(2) C(77) C(76) -72(1) . . . . yes C(45) Ir(2) C(77) C(78) 166(1) . . . . yes C(45) Ir(2) C(78) C(77) -172.9(6) . . . . yes C(45) Ir(2) C(78) C(79) 69(1) . . . . yes C(45) O(5) Rh(2) C(81) -160.3(6) . . . . yes C(45) O(5) Rh(2) C(82) 161.6(6) . . . . yes C(45) O(5) Rh(2) C(85) 94.6(9) . . . . yes C(45) O(5) Rh(2) C(86) -108.6(10) . . . . yes C(45) C(46) Ir(2) C(47) 131.8(6) . . . . yes C(45) C(46) Ir(2) C(48) 103.1(5) . . . . yes C(45) C(46) Ir(2) C(49) 65.3(4) . . . . yes C(45) C(46) Ir(2) C(50) 29.8(4) . . . . yes C(45) C(46) Ir(2) C(73) -81.9(5) . . . . yes C(45) C(46) Ir(2) C(74) -51.2(6) . . . . yes C(45) C(46) Ir(2) C(77) 159.1(7) . . . . yes C(45) C(46) Ir(2) C(78) -167.0(5) . . . . yes C(45) C(46) C(47) C(48) -1(1) . . . . yes C(45) C(46) C(72) C(71) -111.3(7) . . . . yes C(45) C(50) Ir(2) C(46) -29.6(4) . . . . yes C(45) C(50) Ir(2) C(47) -65.1(4) . . . . yes C(45) C(50) Ir(2) C(48) -102.0(5) . . . . yes C(45) C(50) Ir(2) C(49) -131.5(7) . . . . yes C(45) C(50) Ir(2) C(73) 59.5(6) . . . . yes C(45) C(50) Ir(2) C(74) 95.4(6) . . . . yes C(45) C(50) Ir(2) C(77) 178.9(5) . . . . yes C(45) C(50) Ir(2) C(78) -140(1) . . . . yes C(45) C(50) C(49) C(48) 1(1) . . . . yes C(45) C(50) C(51) C(53) 106.5(8) . . . . yes C(46) Ir(2) C(45) C(50) 130.4(6) . . . . yes C(46) Ir(2) C(47) C(48) -132.6(7) . . . . yes C(46) Ir(2) C(48) C(47) 28.0(4) . . . . yes C(46) Ir(2) C(48) C(49) -99.9(5) . . . . yes C(46) Ir(2) C(49) C(48) 66.8(4) . . . . yes C(46) Ir(2) C(49) C(50) -65.4(4) . . . . yes C(46) Ir(2) C(50) C(49) 102.0(5) . . . . yes C(46) Ir(2) C(50) C(51) -145.9(7) . . . . yes C(46) Ir(2) C(73) C(74) 136.8(6) . . . . yes C(46) Ir(2) C(73) C(80) -102.8(8) . . . . yes C(46) Ir(2) C(74) C(73) -55.2(7) . . . . yes C(46) Ir(2) C(74) C(75) -170.6(7) . . . . yes C(46) Ir(2) C(77) C(76) 171.1(7) . . . . yes C(46) Ir(2) C(77) C(78) 50.4(10) . . . . yes C(46) Ir(2) C(78) C(77) -155.4(5) . . . . yes C(46) Ir(2) C(78) C(79) 87.4(8) . . . . yes C(46) C(45) Ir(2) C(47) -28.6(4) . . . . yes C(46) C(45) Ir(2) C(48) -64.7(4) . . . . yes C(46) C(45) Ir(2) C(49) -101.8(5) . . . . yes C(46) C(45) Ir(2) C(50) -130.4(6) . . . . yes C(46) C(45) Ir(2) C(73) 101.9(5) . . . . yes C(46) C(45) Ir(2) C(74) 139.5(5) . . . . yes C(46) C(45) Ir(2) C(77) -134(1) . . . . yes C(46) C(45) Ir(2) C(78) 26.5(9) . . . . yes C(46) C(45) C(50) C(49) 2(1) . . . . yes C(46) C(45) C(50) C(51) -175.5(6) . . . . yes C(46) C(47) Ir(2) C(48) 132.6(7) . . . . yes C(46) C(47) Ir(2) C(49) 100.9(5) . . . . yes C(46) C(47) Ir(2) C(50) 65.3(4) . . . . yes C(46) C(47) Ir(2) C(73) -43.4(6) . . . . yes C(46) C(47) Ir(2) C(74) -7(1) . . . . yes C(46) C(47) Ir(2) C(77) -165.8(5) . . . . yes C(46) C(47) Ir(2) C(78) -129.9(5) . . . . yes C(46) C(47) C(48) C(49) 5(1) . . . . yes C(46) C(72) C(71) C(66) 69.0(9) . . . . yes C(46) C(72) C(71) C(70) -110.3(8) . . . . yes C(47) Ir(2) C(45) C(50) 101.8(5) . . . . yes C(47) Ir(2) C(46) C(72) -112.9(9) . . . . yes C(47) Ir(2) C(48) C(49) -127.9(6) . . . . yes C(47) Ir(2) C(49) C(48) 31.0(4) . . . . yes C(47) Ir(2) C(49) C(50) -101.1(5) . . . . yes C(47) Ir(2) C(50) C(49) 66.4(5) . . . . yes C(47) Ir(2) C(50) C(51) 178.6(7) . . . . yes C(47) Ir(2) C(73) C(74) 160.4(5) . . . . yes C(47) Ir(2) C(73) C(80) -79.1(9) . . . . yes C(47) Ir(2) C(74) C(73) -50(1) . . . . yes C(47) Ir(2) C(74) C(75) -165.7(8) . . . . yes C(47) Ir(2) C(77) C(76) -171.3(8) . . . . yes C(47) Ir(2) C(77) C(78) 68.0(6) . . . . yes C(47) Ir(2) C(78) C(77) -124.5(6) . . . . yes C(47) Ir(2) C(78) C(79) 118.2(8) . . . . yes C(47) C(46) Ir(2) C(48) -28.8(4) . . . . yes C(47) C(46) Ir(2) C(49) -66.5(4) . . . . yes C(47) C(46) Ir(2) C(50) -102.0(5) . . . . yes C(47) C(46) Ir(2) C(73) 146.3(5) . . . . yes C(47) C(46) Ir(2) C(74) 177.0(5) . . . . yes C(47) C(46) Ir(2) C(77) 27.3(9) . . . . yes C(47) C(46) Ir(2) C(78) 61.1(6) . . . . yes C(47) C(46) C(45) C(50) -2.5(10) . . . . yes C(47) C(46) C(72) C(71) 69.3(9) . . . . yes C(47) C(48) Ir(2) C(49) 127.9(6) . . . . yes C(47) C(48) Ir(2) C(50) 99.8(5) . . . . yes C(47) C(48) Ir(2) C(73) 10(1) . . . . yes C(47) C(48) Ir(2) C(74) 146.5(9) . . . . yes C(47) C(48) Ir(2) C(77) -129.0(5) . . . . yes C(47) C(48) Ir(2) C(78) -90.0(5) . . . . yes C(47) C(48) C(49) C(50) -5(1) . . . . yes C(48) Ir(2) C(45) C(50) 65.7(5) . . . . yes C(48) Ir(2) C(46) C(72) -141.6(8) . . . . yes C(48) Ir(2) C(49) C(50) -132.1(6) . . . . yes C(48) Ir(2) C(50) C(49) 29.5(4) . . . . yes C(48) Ir(2) C(50) C(51) 141.7(7) . . . . yes C(48) Ir(2) C(73) C(74) 152(1) . . . . yes C(48) Ir(2) C(73) C(80) -87(1) . . . . yes C(48) Ir(2) C(74) C(73) -160.7(7) . . . . yes C(48) Ir(2) C(74) C(75) 83(1) . . . . yes C(48) Ir(2) C(77) C(76) -139.7(9) . . . . yes C(48) Ir(2) C(77) C(78) 99.6(6) . . . . yes C(48) Ir(2) C(78) C(77) -87.7(6) . . . . yes C(48) Ir(2) C(78) C(79) 155.1(8) . . . . yes C(48) C(47) Ir(2) C(49) -31.7(4) . . . . yes C(48) C(47) Ir(2) C(50) -67.3(5) . . . . yes C(48) C(47) Ir(2) C(73) -176.1(5) . . . . yes C(48) C(47) Ir(2) C(74) -139.7(9) . . . . yes C(48) C(47) Ir(2) C(77) 61.6(6) . . . . yes C(48) C(47) Ir(2) C(78) 97.5(5) . . . . yes C(48) C(47) C(46) C(72) 178.1(7) . . . . yes C(48) C(49) Ir(2) C(50) 132.1(6) . . . . yes C(48) C(49) Ir(2) C(73) 151.1(7) . . . . yes C(48) C(49) Ir(2) C(74) -171.3(5) . . . . yes C(48) C(49) Ir(2) C(77) -84.5(5) . . . . yes C(48) C(49) Ir(2) C(78) -50.9(6) . . . . yes C(48) C(49) C(50) C(51) 179.5(7) . . . . yes C(49) Ir(2) C(45) C(50) 28.6(4) . . . . yes C(49) Ir(2) C(46) C(72) -179.4(7) . . . . yes C(49) Ir(2) C(50) C(51) 112.2(8) . . . . yes C(49) Ir(2) C(73) C(74) 59.3(9) . . . . yes C(49) Ir(2) C(73) C(80) 179.8(6) . . . . yes C(49) Ir(2) C(74) C(73) -147.8(5) . . . . yes C(49) Ir(2) C(74) C(75) 96.8(8) . . . . yes C(49) Ir(2) C(77) C(76) -102.4(9) . . . . yes C(49) Ir(2) C(77) C(78) 136.9(6) . . . . yes C(49) Ir(2) C(78) C(77) -59.1(7) . . . . yes C(49) Ir(2) C(78) C(79) -176.4(7) . . . . yes C(49) C(48) Ir(2) C(50) -28.0(4) . . . . yes C(49) C(48) Ir(2) C(73) -116(1) . . . . yes C(49) C(48) Ir(2) C(74) 18(1) . . . . yes C(49) C(48) Ir(2) C(77) 103.2(5) . . . . yes C(49) C(48) Ir(2) C(78) 142.2(5) . . . . yes C(49) C(50) Ir(2) C(73) -169.0(5) . . . . yes C(49) C(50) Ir(2) C(74) -133.1(6) . . . . yes C(49) C(50) Ir(2) C(77) -49.6(7) . . . . yes C(49) C(50) Ir(2) C(78) -8(1) . . . . yes C(49) C(50) C(51) C(53) -71.4(8) . . . . yes C(50) Ir(2) C(46) C(72) 145.1(8) . . . . yes C(50) Ir(2) C(73) C(74) 71.1(6) . . . . yes C(50) Ir(2) C(73) C(80) -168.5(8) . . . . yes C(50) Ir(2) C(74) C(73) -118.9(6) . . . . yes C(50) Ir(2) C(74) C(75) 125.7(8) . . . . yes C(50) Ir(2) C(77) C(76) -75.5(9) . . . . yes C(50) Ir(2) C(77) C(78) 163.8(5) . . . . yes C(50) Ir(2) C(78) C(77) -52(1) . . . . yes C(50) Ir(2) C(78) C(79) -169.7(10) . . . . yes C(50) C(45) Ir(2) C(73) -127.7(6) . . . . yes C(50) C(45) Ir(2) C(74) -90.1(5) . . . . yes C(50) C(45) Ir(2) C(77) -3(1) . . . . yes C(50) C(45) Ir(2) C(78) 156.9(7) . . . . yes C(50) C(45) C(46) C(72) 178.0(6) . . . . yes C(50) C(49) Ir(2) C(73) 19.0(9) . . . . yes C(50) C(49) Ir(2) C(74) 56.5(6) . . . . yes C(50) C(49) Ir(2) C(77) 143.4(5) . . . . yes C(50) C(49) Ir(2) C(78) 176.9(5) . . . . yes C(50) C(51) C(53) C(52) -66.0(9) . . . . yes C(50) C(51) C(53) C(54) 110.1(8) . . . . yes C(51) C(50) Ir(2) C(73) -56.8(8) . . . . yes C(51) C(50) Ir(2) C(74) -20.9(8) . . . . yes C(51) C(50) Ir(2) C(77) 62.6(8) . . . . yes C(51) C(50) Ir(2) C(78) 103(1) . . . . yes C(51) C(53) C(52) C(57) 172.7(7) . . . . yes C(51) C(53) C(54) C(55) -175.2(8) . . . . yes C(52) O(6) Rh(2) C(81) -179.4(6) . . . . yes C(52) O(6) Rh(2) C(82) -10(2) . . . . yes C(52) O(6) Rh(2) C(85) -66.6(6) . . . . yes C(52) O(6) Rh(2) C(86) -105.2(6) . . . . yes C(52) C(53) C(54) C(55) 0(1) . . . . yes C(52) C(57) C(56) C(55) 0(1) . . . . yes C(52) C(57) C(58) C(60) 71.2(9) . . . . yes C(53) C(52) C(57) C(56) 2(1) . . . . yes C(53) C(52) C(57) C(58) -174.8(7) . . . . yes C(53) C(54) C(55) C(56) 2(1) . . . . yes C(54) C(53) C(52) C(57) -3(1) . . . . yes C(54) C(55) C(56) C(57) -2(1) . . . . yes C(55) C(56) C(57) C(58) 177.9(8) . . . . yes C(56) C(57) C(58) C(60) -106.4(9) . . . . yes C(57) C(58) C(60) C(59) -98.5(8) . . . . yes C(57) C(58) C(60) C(61) 84.3(9) . . . . yes C(58) C(60) C(59) C(64) -177.2(7) . . . . yes C(58) C(60) C(61) C(62) 178.2(7) . . . . yes C(59) C(60) C(61) C(62) 0(1) . . . . yes C(59) C(64) C(63) C(62) -1(1) . . . . yes C(59) C(64) C(65) C(67) 96.7(9) . . . . yes C(60) C(59) C(64) C(63) 0(1) . . . . yes C(60) C(59) C(64) C(65) 179.9(7) . . . . yes C(60) C(61) C(62) C(63) -2(1) . . . . yes C(61) C(60) C(59) C(64) 0(1) . . . . yes C(61) C(62) C(63) C(64) 2(1) . . . . yes C(62) C(63) C(64) C(65) 178.8(7) . . . . yes C(63) C(64) C(65) C(67) -83.6(9) . . . . yes C(64) C(65) C(67) C(66) -71.8(10) . . . . yes C(64) C(65) C(67) C(68) 107.1(9) . . . . yes C(65) C(67) C(66) C(71) 174.2(7) . . . . yes C(65) C(67) C(68) C(69) -177.3(8) . . . . yes C(66) C(67) C(68) C(69) 1(1) . . . . yes C(66) C(71) C(70) C(69) -4(1) . . . . yes C(67) C(66) C(71) C(70) 6(1) . . . . yes C(67) C(66) C(71) C(72) -173.2(7) . . . . yes C(67) C(68) C(69) C(70) 0(1) . . . . yes C(68) C(67) C(66) C(71) -4(1) . . . . yes C(68) C(69) C(70) C(71) 1(1) . . . . yes C(69) C(70) C(71) C(72) 175.0(8) . . . . yes C(72) C(46) Ir(2) C(73) 33.4(8) . . . . yes C(72) C(46) Ir(2) C(74) 64.1(8) . . . . yes C(72) C(46) Ir(2) C(77) -85.6(10) . . . . yes C(72) C(46) Ir(2) C(78) -51.7(8) . . . . yes C(73) Ir(2) C(74) C(75) -115.4(10) . . . . yes C(73) Ir(2) C(77) C(76) 51.2(10) . . . . yes C(73) Ir(2) C(77) C(78) -69.5(7) . . . . yes C(73) Ir(2) C(78) C(77) 109.1(7) . . . . yes C(73) Ir(2) C(78) C(79) -8.1(9) . . . . yes C(73) C(74) Ir(2) C(77) 110.9(7) . . . . yes C(73) C(74) Ir(2) C(78) 73.8(7) . . . . yes C(73) C(74) C(75) C(76) -89(1) . . . . yes C(73) C(80) C(79) C(78) 16(1) . . . . yes C(74) Ir(2) C(73) C(80) 120(1) . . . . yes C(74) Ir(2) C(77) C(76) 16.0(9) . . . . yes C(74) Ir(2) C(77) C(78) -104.7(6) . . . . yes C(74) Ir(2) C(78) C(77) 72.4(7) . . . . yes C(74) Ir(2) C(78) C(79) -44.8(9) . . . . yes C(74) C(73) Ir(2) C(77) -67.4(7) . . . . yes C(74) C(73) Ir(2) C(78) -103.7(7) . . . . yes C(74) C(73) C(80) C(79) 59(1) . . . . yes C(74) C(75) C(76) C(77) 21(1) . . . . yes C(75) C(74) Ir(2) C(77) -4.5(8) . . . . yes C(75) C(74) Ir(2) C(78) -41.6(9) . . . . yes C(75) C(74) C(73) C(80) 2(1) . . . . yes C(75) C(76) C(77) C(78) 56(1) . . . . yes C(76) C(77) Ir(2) C(78) 120(1) . . . . yes C(76) C(77) C(78) C(79) 0(1) . . . . yes C(77) Ir(2) C(73) C(80) 53.0(9) . . . . yes C(77) Ir(2) C(78) C(79) -117(1) . . . . yes C(77) C(78) C(79) C(80) -83(1) . . . . yes C(78) Ir(2) C(73) C(80) 16.8(9) . . . . yes C(81) Rh(2) C(82) C(83) 119.1(8) . . . . yes C(81) Rh(2) C(85) C(84) -55.5(7) . . . . yes C(81) Rh(2) C(85) C(86) 65.8(6) . . . . yes C(81) Rh(2) C(86) C(85) -114.5(6) . . . . yes C(81) Rh(2) C(86) C(87) 6.0(6) . . . . yes C(81) C(82) Rh(2) C(85) -114.2(5) . . . . yes C(81) C(82) Rh(2) C(86) -76.3(5) . . . . yes C(81) C(82) C(83) C(84) 93(1) . . . . yes C(81) C(88) C(87) C(86) -30(1) . . . . yes C(82) Rh(2) C(81) C(88) -123.5(8) . . . . yes C(82) Rh(2) C(85) C(84) -20.7(6) . . . . yes C(82) Rh(2) C(85) C(86) 100.6(5) . . . . yes C(82) Rh(2) C(86) C(85) -77.2(5) . . . . yes C(82) Rh(2) C(86) C(87) 43.3(7) . . . . yes C(82) C(81) Rh(2) C(85) 66.2(5) . . . . yes C(82) C(81) Rh(2) C(86) 101.4(5) . . . . yes C(82) C(81) C(88) C(87) -46(1) . . . . yes C(82) C(83) C(84) C(85) -30(1) . . . . yes C(83) C(82) Rh(2) C(85) 4.9(6) . . . . yes C(83) C(82) Rh(2) C(86) 42.9(6) . . . . yes C(83) C(82) C(81) C(88) -3(1) . . . . yes C(83) C(84) C(85) C(86) -45(1) . . . . yes C(84) C(85) Rh(2) C(86) -121.3(8) . . . . yes C(84) C(85) C(86) C(87) -3(1) . . . . yes C(85) Rh(2) C(81) C(88) -57.3(7) . . . . yes C(85) Rh(2) C(86) C(87) 120.5(9) . . . . yes C(85) C(86) C(87) C(88) 92(1) . . . . yes C(86) Rh(2) C(81) C(88) -22.1(6) . . . . yes C(86) Rh(2) C(81) C(88) -22.1(6) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(3) C(70) 3.247(9) . 2_556 ? O(7) C(26) 3.337(9) . 2_566 ? C(3) C(18) 3.45(1) . 2_555 ? C(4) C(18) 3.27(1) . 2_555 ? C(5) C(18) 3.46(1) . 2_555 ? C(12) C(24) 3.56(1) . 2_555 ? C(17) C(19) 3.36(1) . 2_555 ? C(17) C(18) 3.58(1) . 2_555 ? C(18) C(18) 3.53(2) . 2_555 ? C(18) C(19) 3.59(1) . 2_555 ? C(47) C(62) 3.39(1) . 2_667 ? C(48) C(62) 3.25(1) . 2_667 ? C(49) C(62) 3.48(1) . 2_667 ? C(61) C(63) 3.36(1) . 2_667 ? C(61) C(62) 3.54(1) . 2_667 ? C(62) C(62) 3.45(2) . 2_667 ? C(62) C(63) 3.54(1) . 2_667 ? #------------------------------------------------------------------------------ loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_site_distance_DH _geom_hbond_site_distance_HA _geom_hbond_site_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O3 H1 O2 . . . 1.050 1.527 2.512(5) 153.789 no O4 H2 O2 . . . 0.944 2.902 3.217(6) 100.887 no O4 H2 O3 . . . 0.944 1.707 2.604(7) 157.520 no O7 H47 O6 . . . 0.960 1.563 2.508(6) 166.922 no O8 H48 O6 . . . 1.180 2.819 3.216(7) 98.686 no O8 H48 O7 . . . 1.180 1.493 2.628(6) 158.733 no #------------------------------------------------------------------------------ #===END