Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Yasushi Tsuji' _publ_contact_author_address ; Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering Kyoto University Nishikyo-Ku Kyoto 615-8510 JAPAN ; _publ_contact_author_email YTSUJI@SCL.KYOTO-U.AC.JP _publ_section_title ; N-Heterocyclic carbene ligands bearing hydrophilic and/or hydrophobic chains: Rh(I) and Pd(II) complexes and their catalytic activity ; loop_ _publ_author_name 'Yasushi Tsuji' 'Tetsuaki Fujihara' 'Hidetoshi Ohta' #============================================================================== data_5c _database_code_depnum_ccdc_archive 'CCDC 662977' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C97 H172 Cl N2 O6 Rh ' _chemical_formula_moiety 'C97 H172 Cl N2 O6 Rh ' _chemical_formula_weight 1600.79 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.179(10) _cell_length_b 12.521(16) _cell_length_c 41.57(16) _cell_angle_alpha 84.3(9) _cell_angle_beta 88.4(9) _cell_angle_gamma 61.4(3) _cell_volume 4629(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 80 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 29.6 _cell_measurement_temperature 153.1 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.67 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 1.148 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1756.00 _exptl_absorpt_coefficient_mu 0.264 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.680 _exptl_absorpt_correction_T_max 0.995 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 42288 _diffrn_reflns_av_R_equivalents 0.077 _diffrn_reflns_theta_max 29.53 _diffrn_measured_fraction_theta_max 0.844 _diffrn_reflns_theta_full 29.53 _diffrn_measured_fraction_theta_full 0.844 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -55 _diffrn_reflns_limit_l_max 56 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 21826 _reflns_number_gt 8854 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.1684 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8854 _refine_ls_number_parameters 1136 _refine_ls_goodness_of_fit_ref 0.939 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.5000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.23 _refine_diff_density_min -0.63 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.42842(7) 0.31672(5) 0.972490(10) 0.02872(17) Uani 1.00 1 d . . . Cl(1) Cl 0.24968(19) 0.47872(15) 0.93570(4) 0.0268(4) Uani 1.00 1 d . . . O(1) O 0.5212(5) 0.3383(4) 1.12969(11) 0.0376(15) Uani 1.00 1 d . . . O(2) O 0.5926(5) 0.1043(4) 1.13873(11) 0.0334(14) Uani 1.00 1 d . . . O(3) O 0.4751(5) 0.0065(4) 1.09931(11) 0.0338(14) Uani 1.00 1 d . . . O(4) O -0.0617(5) 0.4029(4) 0.86070(11) 0.0318(14) Uani 1.00 1 d . . . O(5) O -0.1216(5) 0.2263(4) 0.84813(11) 0.0300(14) Uani 1.00 1 d . . . O(6) O 0.0089(5) 0.0057(4) 0.88231(11) 0.0307(14) Uani 1.00 1 d . . . N(1) N 0.1605(6) 0.3403(5) 1.01401(13) 0.0266(16) Uani 1.00 1 d . . . N(2) N 0.2093(6) 0.2185(5) 0.97741(13) 0.0277(16) Uani 1.00 1 d . . . C(1) C 0.2598(7) 0.2874(6) 0.99019(16) 0.026(2) Uani 1.00 1 d . . . C(2) C 0.0532(7) 0.3028(6) 1.01601(17) 0.031(2) Uani 1.00 1 d . . . C(3) C 0.0824(8) 0.2282(6) 0.99294(17) 0.033(2) Uani 1.00 1 d . . . C(4) C 0.1803(8) 0.4085(6) 1.03831(16) 0.035(2) Uani 1.00 1 d . . . C(5) C 0.2853(7) 0.3259(6) 1.06561(16) 0.029(2) Uani 1.00 1 d . . . C(6) C 0.3488(8) 0.3741(6) 1.08537(16) 0.031(2) Uani 1.00 1 d . . . C(7) C 0.4506(8) 0.3018(6) 1.10935(16) 0.028(2) Uani 1.00 1 d . . . C(8) C 0.4898(8) 0.1785(6) 1.11461(16) 0.030(2) Uani 1.00 1 d . . . C(9) C 0.4257(8) 0.1313(6) 1.09504(17) 0.030(2) Uani 1.00 1 d . . . C(10) C 0.3248(8) 0.2032(6) 1.07065(16) 0.031(2) Uani 1.00 1 d . . . C(11) C 0.4646(9) 0.4661(6) 1.13212(18) 0.041(2) Uani 1.00 1 d . . . C(12) C 0.5470(8) 0.4795(6) 1.16001(17) 0.036(2) Uani 1.00 1 d . . . C(13) C 0.5456(8) 0.4055(6) 1.19081(17) 0.033(2) Uani 1.00 1 d . . . C(14) C 0.6160(8) 0.4224(6) 1.22039(16) 0.033(2) Uani 1.00 1 d . . . C(15) C 0.6268(8) 0.3348(6) 1.24891(17) 0.035(2) Uani 1.00 1 d . . . C(16) C 0.6898(8) 0.3499(6) 1.27983(16) 0.033(2) Uani 1.00 1 d . . . C(17) C 0.7011(8) 0.2565(6) 1.30774(17) 0.038(2) Uani 1.00 1 d . . . C(18) C 0.7578(8) 0.2723(6) 1.33969(17) 0.037(2) Uani 1.00 1 d . . . C(19) C 0.7667(8) 0.1797(7) 1.36718(17) 0.039(2) Uani 1.00 1 d . . . C(20) C 0.8237(9) 0.1949(7) 1.39936(18) 0.044(2) Uani 1.00 1 d . . . C(21) C 0.8287(9) 0.1038(7) 1.42662(18) 0.048(2) Uani 1.00 1 d . . . C(22) C 0.8856(12) 0.1184(10) 1.4585(2) 0.080(4) Uani 1.00 1 d . . . C(23) C 0.5268(8) 0.1200(6) 1.17011(16) 0.035(2) Uani 1.00 1 d . . . C(24) C 0.6474(8) 0.0429(6) 1.19497(16) 0.033(2) Uani 1.00 1 d . . . C(25) C 0.5869(7) 0.0514(6) 1.22873(16) 0.031(2) Uani 1.00 1 d . . . C(26) C 0.7064(8) -0.0248(6) 1.25459(16) 0.034(2) Uani 1.00 1 d . . . C(27) C 0.6459(8) -0.0187(6) 1.28864(16) 0.032(2) Uani 1.00 1 d . . . C(28) C 0.7669(7) -0.0955(6) 1.31416(15) 0.029(2) Uani 1.00 1 d . . . C(29) C 0.7096(8) -0.0923(6) 1.34811(16) 0.033(2) Uani 1.00 1 d . . . C(30) C 0.8318(8) -0.1694(6) 1.37330(16) 0.036(2) Uani 1.00 1 d . . . C(31) C 0.7768(9) -0.1656(7) 1.40765(17) 0.041(2) Uani 1.00 1 d . . . C(32) C 0.8985(8) -0.2391(7) 1.43303(16) 0.037(2) Uani 1.00 1 d . . . C(33) C 0.8476(9) -0.2261(8) 1.46739(18) 0.051(2) Uani 1.00 1 d . . . C(34) C 0.9694(10) -0.3035(9) 1.49170(19) 0.076(3) Uani 1.00 1 d . . . C(35) C 0.3755(8) -0.0265(6) 1.11748(17) 0.034(2) Uani 1.00 1 d . . . C(36) C 0.4582(8) -0.1647(6) 1.12384(18) 0.038(2) Uani 1.00 1 d . . . C(37) C 0.5843(8) -0.2171(6) 1.14980(17) 0.037(2) Uani 1.00 1 d . . . C(38) C 0.5279(9) -0.2033(6) 1.18429(17) 0.039(2) Uani 1.00 1 d . . . C(39) C 0.6489(8) -0.2753(6) 1.21008(17) 0.039(2) Uani 1.00 1 d . . . C(40) C 0.5930(8) -0.2685(6) 1.24426(16) 0.033(2) Uani 1.00 1 d . . . C(41) C 0.7146(8) -0.3473(6) 1.26945(16) 0.038(2) Uani 1.00 1 d . . . C(42) C 0.6552(8) -0.3402(6) 1.30338(17) 0.036(2) Uani 1.00 1 d . . . C(43) C 0.7764(8) -0.4205(6) 1.32883(18) 0.039(2) Uani 1.00 1 d . . . C(44) C 0.7217(8) -0.4159(6) 1.36301(17) 0.038(2) Uani 1.00 1 d . . . C(45) C 0.8416(9) -0.4965(7) 1.38808(18) 0.048(2) Uani 1.00 1 d . . . C(46) C 0.7891(10) -0.4918(8) 1.4222(2) 0.060(3) Uani 1.00 1 d . . . C(47) C 0.2776(8) 0.1421(6) 0.95105(16) 0.035(2) Uani 1.00 1 d . . . C(48) C 0.1697(8) 0.1640(6) 0.92393(16) 0.030(2) Uani 1.00 1 d . . . C(49) C 0.1022(8) 0.2773(6) 0.90599(16) 0.030(2) Uani 1.00 1 d . . . C(50) C 0.0083(8) 0.2962(6) 0.88056(16) 0.027(2) Uani 1.00 1 d . . . C(51) C -0.0233(8) 0.2028(6) 0.87338(16) 0.028(2) Uani 1.00 1 d . . . C(52) C 0.0479(8) 0.0893(6) 0.89143(16) 0.028(2) Uani 1.00 1 d . . . C(53) C 0.1415(8) 0.0700(6) 0.91703(16) 0.031(2) Uani 1.00 1 d . . . C(54) C -0.0285(8) 0.4993(6) 0.86541(17) 0.030(2) Uani 1.00 1 d . . . C(55) C -0.1160(8) 0.5999(6) 0.83963(17) 0.034(2) Uani 1.00 1 d . . . C(56) C -0.0635(8) 0.5710(6) 0.80550(17) 0.035(2) Uani 1.00 1 d . . . C(57) C -0.1723(8) 0.6602(6) 0.77975(17) 0.036(2) Uani 1.00 1 d . . . C(58) C -0.1195(8) 0.6400(6) 0.74558(16) 0.034(2) Uani 1.00 1 d . . . C(59) C -0.2358(8) 0.7242(6) 0.72026(17) 0.036(2) Uani 1.00 1 d . . . C(60) C -0.1803(8) 0.7100(7) 0.68567(17) 0.040(2) Uani 1.00 1 d . . . C(61) C -0.2966(8) 0.7947(7) 0.66022(17) 0.041(2) Uani 1.00 1 d . . . C(62) C -0.2387(8) 0.7827(7) 0.62609(17) 0.040(2) Uani 1.00 1 d . . . C(63) C -0.3560(9) 0.8678(7) 0.60032(17) 0.043(2) Uani 1.00 1 d . . . C(64) C -0.2940(9) 0.8579(7) 0.56688(18) 0.051(2) Uani 1.00 1 d . . . C(65) C -0.4100(11) 0.9418(8) 0.5409(2) 0.070(3) Uani 1.00 1 d . . . C(66) C -0.0578(8) 0.2183(6) 0.81664(16) 0.032(2) Uani 1.00 1 d . . . C(67) C -0.1773(8) 0.2985(6) 0.79151(16) 0.033(2) Uani 1.00 1 d . . . C(68) C -0.1181(8) 0.2942(6) 0.75775(16) 0.033(2) Uani 1.00 1 d . . . C(69) C -0.2377(7) 0.3765(6) 0.73271(16) 0.031(2) Uani 1.00 1 d . . . C(70) C -0.1808(8) 0.3714(6) 0.69881(16) 0.035(2) Uani 1.00 1 d . . . C(71) C -0.2989(8) 0.4535(6) 0.67388(16) 0.035(2) Uani 1.00 1 d . . . C(72) C -0.2427(8) 0.4470(6) 0.63989(16) 0.037(2) Uani 1.00 1 d . . . C(73) C -0.3607(8) 0.5286(7) 0.61452(16) 0.038(2) Uani 1.00 1 d . . . C(74) C -0.3062(8) 0.5237(7) 0.58008(17) 0.040(2) Uani 1.00 1 d . . . C(75) C -0.4264(9) 0.6043(8) 0.55479(17) 0.049(2) Uani 1.00 1 d . . . C(76) C -0.3717(10) 0.6001(8) 0.52077(18) 0.062(3) Uani 1.00 1 d . . . C(77) C -0.4950(10) 0.6819(10) 0.49570(19) 0.080(3) Uani 1.00 1 d . . . C(78) C 0.0912(8) -0.1169(6) 0.89758(17) 0.034(2) Uani 1.00 1 d . . . C(79) C 0.0508(8) -0.1990(6) 0.88121(17) 0.034(2) Uani 1.00 1 d . . . C(80) C 0.0769(8) -0.2005(6) 0.84488(17) 0.036(2) Uani 1.00 1 d . . . C(81) C -0.0541(8) -0.1058(6) 0.82351(16) 0.032(2) Uani 1.00 1 d . . . C(82) C -0.0180(8) -0.1098(7) 0.78806(17) 0.039(2) Uani 1.00 1 d . . . C(83) C -0.1459(8) -0.0221(6) 0.76453(16) 0.035(2) Uani 1.00 1 d . . . C(84) C -0.1026(8) -0.0276(7) 0.72947(17) 0.039(2) Uani 1.00 1 d . . . C(85) C -0.2226(8) 0.0564(6) 0.70504(17) 0.038(2) Uani 1.00 1 d . . . C(86) C -0.1685(8) 0.0475(7) 0.67076(17) 0.037(2) Uani 1.00 1 d . . . C(87) C -0.2859(8) 0.1300(7) 0.64515(17) 0.040(2) Uani 1.00 1 d . . . C(88) C -0.2242(8) 0.1190(7) 0.61138(17) 0.043(2) Uani 1.00 1 d . . . C(89) C -0.3392(10) 0.2011(8) 0.5854(2) 0.063(3) Uani 1.00 1 d . . . C(90) C 0.5902(9) 0.3831(7) 0.96200(18) 0.039(2) Uani 1.00 1 d . . . C(91) C 0.6165(8) 0.2953(6) 0.94174(18) 0.036(2) Uani 1.00 1 d . . . C(92) C 0.7491(8) 0.1657(6) 0.94651(19) 0.037(2) Uani 1.00 1 d . . . C(93) C 0.7028(8) 0.0772(6) 0.96509(18) 0.037(2) Uani 1.00 1 d . . . C(94) C 0.5855(8) 0.1371(6) 0.98989(17) 0.036(2) Uani 1.00 1 d . . . C(95) C 0.5827(8) 0.2156(7) 1.01125(17) 0.038(2) Uani 1.00 1 d . . . C(96) C 0.7078(8) 0.2496(7) 1.01470(18) 0.041(2) Uani 1.00 1 d . . . C(97) C 0.6818(8) 0.3622(6) 0.99181(18) 0.040(2) Uani 1.00 1 d . . . H(1) H -0.0264 0.3260 1.0308 0.037 Uiso 1.00 1 c R . . H(2) H 0.0269 0.1885 0.9880 0.039 Uiso 1.00 1 c R . . H(3) H 0.2195 0.4583 1.0282 0.044 Uiso 1.00 1 c R . . H(4) H 0.0855 0.4587 1.0470 0.044 Uiso 1.00 1 c R . . H(5) H 0.3203 0.4586 1.0822 0.038 Uiso 1.00 1 c R . . H(6) H 0.2827 0.1694 1.0573 0.040 Uiso 1.00 1 c R . . H(7) H 0.4824 0.5030 1.1126 0.050 Uiso 1.00 1 c R . . H(8) H 0.3602 0.5037 1.1358 0.050 Uiso 1.00 1 c R . . H(9) H 0.6478 0.4543 1.1543 0.044 Uiso 1.00 1 c R . . H(10) H 0.4995 0.5632 1.1639 0.044 Uiso 1.00 1 c R . . H(11) H 0.4446 0.4269 1.1955 0.039 Uiso 1.00 1 c R . . H(12) H 0.5988 0.3217 1.1871 0.039 Uiso 1.00 1 c R . . H(13) H 0.7135 0.4100 1.2152 0.041 Uiso 1.00 1 c R . . H(14) H 0.5563 0.5034 1.2260 0.041 Uiso 1.00 1 c R . . H(15) H 0.5295 0.3448 1.2530 0.045 Uiso 1.00 1 c R . . H(16) H 0.6902 0.2544 1.2433 0.045 Uiso 1.00 1 c R . . H(17) H 0.7867 0.3410 1.2759 0.043 Uiso 1.00 1 c R . . H(18) H 0.6258 0.4295 1.2859 0.043 Uiso 1.00 1 c R . . H(19) H 0.6046 0.2636 1.3110 0.046 Uiso 1.00 1 c R . . H(20) H 0.7678 0.1772 1.3018 0.046 Uiso 1.00 1 c R . . H(21) H 0.8549 0.2639 1.3366 0.044 Uiso 1.00 1 c R . . H(22) H 0.6920 0.3519 1.3456 0.044 Uiso 1.00 1 c R . . H(23) H 0.6697 0.1877 1.3701 0.047 Uiso 1.00 1 c R . . H(24) H 0.8333 0.1003 1.3613 0.047 Uiso 1.00 1 c R . . H(25) H 0.9214 0.1857 1.3966 0.054 Uiso 1.00 1 c R . . H(26) H 0.7581 0.2747 1.4051 0.054 Uiso 1.00 1 c R . . H(27) H 0.7309 0.1134 1.4296 0.056 Uiso 1.00 1 c R . . H(28) H 0.8938 0.0238 1.4209 0.056 Uiso 1.00 1 c R . . H(29) H 0.9914 0.0699 1.4601 0.103 Uiso 1.00 1 c R . . H(30) H 0.8415 0.0931 1.4760 0.102 Uiso 1.00 1 c R . . H(31) H 0.8591 0.2019 1.4592 0.102 Uiso 1.00 1 c R . . H(32) H 0.4829 0.2035 1.1741 0.041 Uiso 1.00 1 c R . . H(33) H 0.4522 0.0949 1.1710 0.041 Uiso 1.00 1 c R . . H(34) H 0.6926 -0.0398 1.1903 0.040 Uiso 1.00 1 c R . . H(35) H 0.7205 0.0698 1.1941 0.040 Uiso 1.00 1 c R . . H(36) H 0.5406 0.1344 1.2332 0.037 Uiso 1.00 1 c R . . H(37) H 0.5147 0.0237 1.2296 0.037 Uiso 1.00 1 c R . . H(38) H 0.7542 -0.1075 1.2498 0.041 Uiso 1.00 1 c R . . H(39) H 0.7776 0.0041 1.2540 0.041 Uiso 1.00 1 c R . . H(40) H 0.5979 0.0640 1.2934 0.040 Uiso 1.00 1 c R . . H(41) H 0.5750 -0.0478 1.2893 0.040 Uiso 1.00 1 c R . . H(42) H 0.8155 -0.1779 1.3092 0.035 Uiso 1.00 1 c R . . H(43) H 0.8371 -0.0657 1.3136 0.035 Uiso 1.00 1 c R . . H(44) H 0.6619 -0.0101 1.3533 0.042 Uiso 1.00 1 c R . . H(45) H 0.6389 -0.1216 1.3488 0.042 Uiso 1.00 1 c R . . H(46) H 0.8780 -0.2517 1.3683 0.042 Uiso 1.00 1 c R . . H(47) H 0.9035 -0.1411 1.3722 0.042 Uiso 1.00 1 c R . . H(48) H 0.7279 -0.0829 1.4124 0.051 Uiso 1.00 1 c R . . H(49) H 0.7073 -0.1962 1.4089 0.050 Uiso 1.00 1 c R . . H(50) H 0.9406 -0.3229 1.4295 0.046 Uiso 1.00 1 c R . . H(51) H 0.9730 -0.2141 1.4303 0.046 Uiso 1.00 1 c R . . H(52) H 0.8085 -0.1429 1.4712 0.057 Uiso 1.00 1 c R . . H(53) H 0.7709 -0.2487 1.4700 0.057 Uiso 1.00 1 c R . . H(54) H 0.9734 -0.3809 1.4962 0.084 Uiso 1.00 1 c R . . H(55) H 0.9497 -0.2642 1.5110 0.084 Uiso 1.00 1 c R . . H(56) H 1.0624 -0.3143 1.4834 0.084 Uiso 1.00 1 c R . . H(57) H 0.3535 0.0094 1.1374 0.045 Uiso 1.00 1 c R . . H(58) H 0.2851 -0.0003 1.1056 0.045 Uiso 1.00 1 c R . . H(59) H 0.3870 -0.1907 1.1303 0.050 Uiso 1.00 1 c R . . H(60) H 0.5017 -0.1973 1.1042 0.050 Uiso 1.00 1 c R . . H(61) H 0.6459 -0.3016 1.1477 0.045 Uiso 1.00 1 c R . . H(62) H 0.6420 -0.1759 1.1462 0.045 Uiso 1.00 1 c R . . H(63) H 0.4831 -0.1193 1.1877 0.050 Uiso 1.00 1 c R . . H(64) H 0.4548 -0.2301 1.1866 0.050 Uiso 1.00 1 c R . . H(65) H 0.6980 -0.3586 1.2058 0.047 Uiso 1.00 1 c R . . H(66) H 0.7185 -0.2448 1.2087 0.047 Uiso 1.00 1 c R . . H(67) H 0.5495 -0.1860 1.2491 0.039 Uiso 1.00 1 c R . . H(68) H 0.5190 -0.2944 1.2454 0.039 Uiso 1.00 1 c R . . H(69) H 0.7591 -0.4297 1.2645 0.045 Uiso 1.00 1 c R . . H(70) H 0.7881 -0.3208 1.2686 0.045 Uiso 1.00 1 c R . . H(71) H 0.6124 -0.2579 1.3084 0.042 Uiso 1.00 1 c R . . H(72) H 0.5804 -0.3650 1.3041 0.042 Uiso 1.00 1 c R . . H(73) H 0.8190 -0.5026 1.3237 0.047 Uiso 1.00 1 c R . . H(74) H 0.8511 -0.3955 1.3280 0.047 Uiso 1.00 1 c R . . H(75) H 0.6794 -0.3339 1.3682 0.045 Uiso 1.00 1 c R . . H(76) H 0.6466 -0.4406 1.3639 0.045 Uiso 1.00 1 c R . . H(77) H 0.8835 -0.5784 1.3829 0.057 Uiso 1.00 1 c R . . H(78) H 0.9168 -0.4719 1.3871 0.057 Uiso 1.00 1 c R . . H(79) H 0.7970 -0.4293 1.4318 0.072 Uiso 1.00 1 c R . . H(80) H 0.8486 -0.5682 1.4343 0.072 Uiso 1.00 1 c R . . H(81) H 0.6877 -0.4748 1.4220 0.072 Uiso 1.00 1 c R . . H(82) H 0.3544 0.1585 0.9425 0.040 Uiso 1.00 1 c R . . H(83) H 0.3202 0.0588 0.9595 0.040 Uiso 1.00 1 c R . . H(84) H 0.1198 0.3413 0.9114 0.037 Uiso 1.00 1 c R . . H(85) H 0.1863 -0.0063 0.9299 0.036 Uiso 1.00 1 c R . . H(86) H -0.0586 0.5264 0.8862 0.036 Uiso 1.00 1 c R . . H(87) H 0.0756 0.4720 0.8633 0.036 Uiso 1.00 1 c R . . H(88) H -0.2177 0.6176 0.8406 0.041 Uiso 1.00 1 c R . . H(89) H -0.1085 0.6699 0.8440 0.041 Uiso 1.00 1 c R . . H(90) H 0.0288 0.5723 0.8029 0.039 Uiso 1.00 1 c R . . H(91) H -0.0487 0.4917 0.8028 0.039 Uiso 1.00 1 c R . . H(92) H -0.2621 0.6545 0.7816 0.043 Uiso 1.00 1 c R . . H(93) H -0.1924 0.7401 0.7836 0.043 Uiso 1.00 1 c R . . H(94) H -0.0339 0.6515 0.7432 0.041 Uiso 1.00 1 c R . . H(95) H -0.0928 0.5583 0.7421 0.041 Uiso 1.00 1 c R . . H(96) H -0.3187 0.7090 0.7219 0.044 Uiso 1.00 1 c R . . H(97) H -0.2669 0.8058 0.7246 0.043 Uiso 1.00 1 c R . . H(98) H -0.0980 0.7260 0.6840 0.048 Uiso 1.00 1 c R . . H(99) H -0.1483 0.6281 0.6814 0.048 Uiso 1.00 1 c R . . H(100) H -0.3775 0.7768 0.6613 0.049 Uiso 1.00 1 c R . . H(101) H -0.3313 0.8766 0.6649 0.049 Uiso 1.00 1 c R . . H(102) H -0.1577 0.8004 0.6251 0.048 Uiso 1.00 1 c R . . H(103) H -0.2041 0.7008 0.6214 0.048 Uiso 1.00 1 c R . . H(104) H -0.4355 0.8482 0.6007 0.052 Uiso 1.00 1 c R . . H(105) H -0.3934 0.9496 0.6053 0.052 Uiso 1.00 1 c R . . H(106) H -0.2152 0.8781 0.5665 0.060 Uiso 1.00 1 c R . . H(107) H -0.2557 0.7758 0.5620 0.059 Uiso 1.00 1 c R . . H(108) H -0.4574 0.9000 0.5329 0.078 Uiso 1.00 1 c R . . H(109) H -0.3619 0.9643 0.5237 0.078 Uiso 1.00 1 c R . . H(110) H -0.4828 1.0131 0.5498 0.078 Uiso 1.00 1 c R . . H(111) H 0.0156 0.2447 0.8168 0.038 Uiso 1.00 1 c R . . H(112) H -0.0122 0.1361 0.8115 0.038 Uiso 1.00 1 c R . . H(113) H -0.2512 0.2725 0.7920 0.038 Uiso 1.00 1 c R . . H(114) H -0.2214 0.3805 0.7968 0.038 Uiso 1.00 1 c R . . H(115) H -0.0424 0.3181 0.7574 0.038 Uiso 1.00 1 c R . . H(116) H -0.0763 0.2126 0.7523 0.038 Uiso 1.00 1 c R . . H(117) H -0.3141 0.3534 0.7334 0.037 Uiso 1.00 1 c R . . H(118) H -0.2782 0.4582 0.7380 0.037 Uiso 1.00 1 c R . . H(119) H -0.1040 0.3941 0.6982 0.041 Uiso 1.00 1 c R . . H(120) H -0.1406 0.2897 0.6935 0.041 Uiso 1.00 1 c R . . H(121) H -0.3763 0.4315 0.6747 0.039 Uiso 1.00 1 c R . . H(122) H -0.3382 0.5353 0.6791 0.039 Uiso 1.00 1 c R . . H(123) H -0.1662 0.4701 0.6390 0.042 Uiso 1.00 1 c R . . H(124) H -0.2023 0.3650 0.6348 0.042 Uiso 1.00 1 c R . . H(125) H -0.4369 0.5052 0.6154 0.044 Uiso 1.00 1 c R . . H(126) H -0.4015 0.6105 0.6197 0.044 Uiso 1.00 1 c R . . H(127) H -0.2312 0.5485 0.5791 0.046 Uiso 1.00 1 c R . . H(128) H -0.2639 0.4416 0.5750 0.046 Uiso 1.00 1 c R . . H(129) H -0.5016 0.5797 0.5558 0.058 Uiso 1.00 1 c R . . H(130) H -0.4683 0.6864 0.5598 0.058 Uiso 1.00 1 c R . . H(131) H -0.2968 0.6250 0.5196 0.069 Uiso 1.00 1 c R . . H(132) H -0.3296 0.5180 0.5157 0.069 Uiso 1.00 1 c R . . H(133) H -0.5393 0.6370 0.4882 0.091 Uiso 1.00 1 c R . . H(134) H -0.4529 0.7084 0.4780 0.091 Uiso 1.00 1 c R . . H(135) H -0.5691 0.7509 0.5053 0.091 Uiso 1.00 1 c R . . H(136) H 0.1955 -0.1442 0.8958 0.039 Uiso 1.00 1 c R . . H(137) H 0.0665 -0.1183 0.9198 0.038 Uiso 1.00 1 c R . . H(138) H 0.1093 -0.2799 0.8911 0.039 Uiso 1.00 1 c R . . H(139) H -0.0522 -0.1735 0.8846 0.039 Uiso 1.00 1 c R . . H(140) H 0.1599 -0.1867 0.8405 0.044 Uiso 1.00 1 c R . . H(141) H 0.0998 -0.2791 0.8392 0.044 Uiso 1.00 1 c R . . H(142) H -0.1365 -0.1211 0.8270 0.040 Uiso 1.00 1 c R . . H(143) H -0.0802 -0.0269 0.8295 0.040 Uiso 1.00 1 c R . . H(144) H 0.0621 -0.0913 0.7849 0.050 Uiso 1.00 1 c R . . H(145) H 0.0134 -0.1904 0.7828 0.050 Uiso 1.00 1 c R . . H(146) H -0.2256 -0.0411 0.7672 0.043 Uiso 1.00 1 c R . . H(147) H -0.1788 0.0589 0.7698 0.043 Uiso 1.00 1 c R . . H(148) H -0.0222 -0.0093 0.7272 0.047 Uiso 1.00 1 c R . . H(149) H -0.0695 -0.1090 0.7246 0.047 Uiso 1.00 1 c R . . H(150) H -0.3022 0.0369 0.7065 0.046 Uiso 1.00 1 c R . . H(151) H -0.2583 0.1381 0.7100 0.046 Uiso 1.00 1 c R . . H(152) H -0.0886 0.0665 0.6695 0.045 Uiso 1.00 1 c R . . H(153) H -0.1328 -0.0345 0.6661 0.045 Uiso 1.00 1 c R . . H(154) H -0.3651 0.1101 0.6458 0.047 Uiso 1.00 1 c R . . H(155) H -0.3236 0.2122 0.6498 0.047 Uiso 1.00 1 c R . . H(156) H -0.1442 0.1379 0.6109 0.051 Uiso 1.00 1 c R . . H(157) H -0.1877 0.0370 0.6067 0.051 Uiso 1.00 1 c R . . H(158) H -0.3882 0.1603 0.5775 0.074 Uiso 1.00 1 c R . . H(159) H -0.2903 0.2223 0.5681 0.074 Uiso 1.00 1 c R . . H(160) H -0.4107 0.2730 0.5943 0.074 Uiso 1.00 1 c R . . H(161) H 0.5480 0.4639 0.9516 0.049 Uiso 1.00 1 c R . . H(162) H 0.5888 0.3264 0.9198 0.047 Uiso 1.00 1 c R . . H(163) H 0.7841 0.1383 0.9259 0.045 Uiso 1.00 1 c R . . H(164) H 0.8269 0.1673 0.9582 0.045 Uiso 1.00 1 c R . . H(165) H 0.6646 0.0458 0.9501 0.045 Uiso 1.00 1 c R . . H(166) H 0.7887 0.0120 0.9760 0.045 Uiso 1.00 1 c R . . H(167) H 0.5405 0.0890 0.9981 0.045 Uiso 1.00 1 c R . . H(168) H 0.5362 0.2107 1.0311 0.043 Uiso 1.00 1 c R . . H(169) H 0.7116 0.2661 1.0364 0.053 Uiso 1.00 1 c R . . H(170) H 0.8003 0.1824 1.0098 0.053 Uiso 1.00 1 c R . . H(171) H 0.7766 0.3533 0.9855 0.048 Uiso 1.00 1 c R . . H(172) H 0.6312 0.4322 1.0034 0.048 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0277(3) 0.0271(3) 0.0336(3) -0.0157(2) -0.0017(2) 0.0021(2) Cl(1) 0.0279(10) 0.0204(9) 0.0302(9) -0.0109(8) -0.0049(7) 0.0030(7) O(1) 0.045(3) 0.024(2) 0.043(3) -0.016(2) -0.011(2) -0.002(2) O(2) 0.036(3) 0.026(2) 0.030(2) -0.008(2) 0.000(2) -0.000(2) O(3) 0.039(3) 0.021(2) 0.041(2) -0.015(2) 0.008(2) -0.002(2) O(4) 0.035(3) 0.025(2) 0.036(2) -0.016(2) -0.008(2) 0.007(2) O(5) 0.029(2) 0.033(2) 0.027(2) -0.014(2) -0.003(2) -0.000(2) O(6) 0.032(3) 0.026(2) 0.035(2) -0.015(2) -0.006(2) 0.002(2) N(1) 0.021(3) 0.028(3) 0.031(3) -0.012(2) -0.003(2) -0.001(2) N(2) 0.019(3) 0.029(3) 0.033(3) -0.010(2) -0.002(2) 0.000(2) C(1) 0.024(4) 0.021(3) 0.030(3) -0.009(3) 0.003(3) 0.001(3) C(2) 0.016(4) 0.040(4) 0.037(4) -0.014(3) 0.003(3) 0.002(3) C(3) 0.028(4) 0.037(4) 0.034(4) -0.016(3) 0.001(3) 0.002(3) C(4) 0.045(5) 0.032(4) 0.032(4) -0.023(4) -0.000(3) -0.000(3) C(5) 0.022(4) 0.034(4) 0.032(4) -0.013(3) 0.005(3) -0.006(3) C(6) 0.046(5) 0.023(4) 0.027(3) -0.019(3) 0.004(3) 0.001(3) C(7) 0.028(4) 0.035(4) 0.023(3) -0.018(3) 0.004(3) -0.005(3) C(8) 0.030(4) 0.027(4) 0.028(4) -0.011(3) 0.003(3) 0.003(3) C(9) 0.028(4) 0.023(3) 0.036(4) -0.011(3) 0.008(3) -0.004(3) C(10) 0.035(4) 0.032(4) 0.032(4) -0.022(3) 0.005(3) -0.004(3) C(11) 0.055(5) 0.028(4) 0.042(4) -0.023(4) -0.008(4) 0.004(3) C(12) 0.034(4) 0.030(4) 0.046(4) -0.016(3) -0.001(3) -0.009(3) C(13) 0.030(4) 0.022(4) 0.045(4) -0.010(3) -0.001(3) -0.004(3) C(14) 0.033(4) 0.027(4) 0.042(4) -0.017(3) 0.003(3) -0.009(3) C(15) 0.032(4) 0.039(4) 0.041(4) -0.022(4) 0.005(3) -0.008(3) C(16) 0.031(4) 0.034(4) 0.041(4) -0.021(3) 0.003(3) -0.005(3) C(17) 0.034(4) 0.034(4) 0.046(4) -0.016(4) 0.006(3) -0.004(3) C(18) 0.035(4) 0.031(4) 0.044(4) -0.015(4) 0.007(3) -0.010(3) C(19) 0.034(4) 0.044(5) 0.040(4) -0.022(4) 0.003(3) -0.000(3) C(20) 0.042(5) 0.043(5) 0.049(5) -0.022(4) -0.001(4) -0.003(3) C(21) 0.046(5) 0.052(5) 0.043(4) -0.023(4) 0.001(4) 0.004(4) C(22) 0.094(8) 0.117(9) 0.045(5) -0.066(8) -0.020(5) 0.013(5) C(23) 0.035(4) 0.027(4) 0.039(4) -0.013(3) -0.007(3) 0.001(3) C(24) 0.035(4) 0.026(4) 0.039(4) -0.017(3) 0.003(3) -0.002(3) C(25) 0.024(4) 0.031(4) 0.038(4) -0.013(3) -0.003(3) 0.002(3) C(26) 0.032(4) 0.034(4) 0.036(4) -0.016(3) -0.002(3) 0.004(3) C(27) 0.031(4) 0.030(4) 0.039(4) -0.018(3) -0.004(3) 0.001(3) C(28) 0.028(4) 0.031(4) 0.028(3) -0.014(3) 0.000(3) -0.001(3) C(29) 0.033(4) 0.036(4) 0.037(4) -0.022(3) -0.002(3) -0.003(3) C(30) 0.038(4) 0.038(4) 0.029(4) -0.016(4) -0.005(3) 0.000(3) C(31) 0.047(5) 0.039(4) 0.041(4) -0.022(4) -0.005(3) -0.003(3) C(32) 0.044(5) 0.044(4) 0.027(4) -0.024(4) -0.000(3) -0.003(3) C(33) 0.043(5) 0.057(5) 0.042(5) -0.015(4) -0.006(4) -0.001(4) C(34) 0.071(7) 0.111(9) 0.028(4) -0.031(6) -0.006(4) 0.011(5) C(35) 0.044(5) 0.037(4) 0.032(4) -0.029(4) 0.007(3) -0.004(3) C(36) 0.046(5) 0.036(4) 0.043(4) -0.026(4) 0.006(3) -0.008(3) C(37) 0.031(4) 0.035(4) 0.047(4) -0.017(4) 0.009(3) -0.004(3) C(38) 0.052(5) 0.033(4) 0.040(4) -0.026(4) 0.011(3) -0.011(3) C(39) 0.040(5) 0.031(4) 0.047(4) -0.020(4) 0.006(3) -0.002(3) C(40) 0.035(4) 0.025(4) 0.039(4) -0.013(3) 0.007(3) -0.008(3) C(41) 0.041(5) 0.036(4) 0.037(4) -0.019(4) 0.004(3) 0.000(3) C(42) 0.037(4) 0.019(3) 0.048(4) -0.011(3) 0.002(3) -0.002(3) C(43) 0.030(4) 0.036(4) 0.052(5) -0.017(3) 0.002(3) -0.000(3) C(44) 0.041(5) 0.027(4) 0.044(4) -0.015(3) 0.005(3) -0.002(3) C(45) 0.052(5) 0.047(5) 0.044(5) -0.024(4) -0.002(4) 0.008(4) C(46) 0.064(6) 0.053(6) 0.063(6) -0.031(5) -0.010(5) 0.007(4) C(47) 0.038(4) 0.024(4) 0.038(4) -0.011(3) 0.003(3) -0.004(3) C(48) 0.031(4) 0.024(4) 0.026(3) -0.006(3) 0.002(3) 0.002(3) C(49) 0.041(4) 0.024(4) 0.027(3) -0.016(3) 0.008(3) -0.005(3) C(50) 0.031(4) 0.021(3) 0.026(3) -0.010(3) 0.004(3) -0.002(3) C(51) 0.031(4) 0.025(3) 0.026(3) -0.012(3) 0.004(3) -0.004(3) C(52) 0.030(4) 0.029(4) 0.030(4) -0.017(3) 0.003(3) -0.004(3) C(53) 0.036(4) 0.022(3) 0.032(4) -0.011(3) -0.005(3) 0.001(3) C(54) 0.029(4) 0.022(3) 0.040(4) -0.011(3) -0.005(3) -0.003(3) C(55) 0.033(4) 0.025(4) 0.044(4) -0.015(3) -0.000(3) 0.001(3) C(56) 0.025(4) 0.024(4) 0.049(4) -0.008(3) -0.001(3) 0.007(3) C(57) 0.032(4) 0.032(4) 0.044(4) -0.017(3) -0.004(3) 0.006(3) C(58) 0.035(4) 0.031(4) 0.036(4) -0.017(3) -0.003(3) 0.005(3) C(59) 0.029(4) 0.038(4) 0.042(4) -0.017(3) -0.001(3) 0.001(3) C(60) 0.036(4) 0.042(4) 0.043(4) -0.019(4) 0.000(3) 0.000(3) C(61) 0.037(4) 0.041(4) 0.045(4) -0.019(4) -0.002(3) 0.000(3) C(62) 0.034(4) 0.048(5) 0.038(4) -0.021(4) 0.008(3) -0.004(3) C(63) 0.041(5) 0.046(5) 0.042(4) -0.022(4) 0.004(3) -0.004(3) C(64) 0.055(6) 0.056(5) 0.038(4) -0.024(4) 0.003(4) -0.003(4) C(65) 0.076(7) 0.082(7) 0.037(5) -0.027(6) -0.000(4) -0.003(4) C(66) 0.032(4) 0.029(4) 0.035(4) -0.014(3) 0.001(3) -0.004(3) C(67) 0.035(4) 0.027(4) 0.035(4) -0.014(3) 0.001(3) -0.001(3) C(68) 0.030(4) 0.033(4) 0.033(4) -0.012(3) -0.002(3) 0.000(3) C(69) 0.025(4) 0.030(4) 0.036(4) -0.012(3) -0.003(3) 0.001(3) C(70) 0.036(4) 0.033(4) 0.033(4) -0.015(3) 0.004(3) 0.002(3) C(71) 0.031(4) 0.033(4) 0.034(4) -0.010(3) -0.003(3) 0.002(3) C(72) 0.033(4) 0.039(4) 0.033(4) -0.014(4) 0.001(3) 0.001(3) C(73) 0.029(4) 0.044(5) 0.037(4) -0.015(4) 0.003(3) -0.003(3) C(74) 0.041(5) 0.040(4) 0.034(4) -0.016(4) 0.003(3) 0.002(3) C(75) 0.051(5) 0.064(6) 0.029(4) -0.025(5) 0.002(3) 0.003(4) C(76) 0.064(6) 0.079(7) 0.031(4) -0.026(5) 0.000(4) 0.002(4) C(77) 0.070(7) 0.132(10) 0.027(4) -0.042(7) -0.002(4) 0.010(5) C(78) 0.034(4) 0.027(4) 0.036(4) -0.011(3) -0.010(3) 0.010(3) C(79) 0.027(4) 0.022(4) 0.050(4) -0.010(3) -0.005(3) 0.005(3) C(80) 0.037(4) 0.030(4) 0.043(4) -0.018(3) 0.003(3) -0.005(3) C(81) 0.030(4) 0.029(4) 0.040(4) -0.016(3) 0.002(3) -0.006(3) C(82) 0.042(5) 0.041(4) 0.043(4) -0.028(4) -0.001(3) -0.003(3) C(83) 0.029(4) 0.038(4) 0.040(4) -0.017(3) 0.006(3) -0.009(3) C(84) 0.035(4) 0.040(4) 0.043(4) -0.019(4) -0.002(3) -0.005(3) C(85) 0.039(5) 0.037(4) 0.039(4) -0.019(4) -0.002(3) -0.003(3) C(86) 0.027(4) 0.043(4) 0.043(4) -0.018(4) 0.002(3) -0.005(3) C(87) 0.035(4) 0.037(4) 0.046(4) -0.017(4) -0.005(3) -0.000(3) C(88) 0.040(5) 0.051(5) 0.035(4) -0.021(4) -0.003(3) -0.001(3) C(89) 0.055(6) 0.076(7) 0.053(5) -0.030(5) -0.010(4) 0.004(4) C(90) 0.049(5) 0.032(4) 0.042(4) -0.025(4) 0.007(4) 0.003(3) C(91) 0.038(4) 0.038(4) 0.041(4) -0.027(4) 0.011(3) -0.002(3) C(92) 0.025(4) 0.033(4) 0.054(5) -0.014(3) 0.005(3) -0.011(3) C(93) 0.042(5) 0.022(4) 0.048(4) -0.017(3) -0.005(3) 0.001(3) C(94) 0.036(4) 0.040(4) 0.035(4) -0.025(4) -0.001(3) 0.013(3) C(95) 0.042(5) 0.045(5) 0.020(3) -0.017(4) -0.003(3) 0.004(3) C(96) 0.032(4) 0.055(5) 0.045(4) -0.028(4) -0.003(3) -0.006(4) C(97) 0.033(4) 0.035(4) 0.053(5) -0.016(4) 0.003(3) -0.011(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2002 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh(1) Cl(1) 2.4021(14) yes . . Rh(1) C(1) 2.025(8) yes . . Rh(1) C(90) 2.189(10) yes . . Rh(1) C(91) 2.194(8) yes . . Rh(1) C(94) 2.107(6) yes . . Rh(1) C(95) 2.121(6) yes . . O(1) C(7) 1.366(10) yes . . O(1) C(11) 1.431(9) yes . . O(2) C(8) 1.381(7) yes . . O(2) C(23) 1.438(8) yes . . O(3) C(9) 1.388(9) yes . . O(3) C(35) 1.437(10) yes . . O(4) C(50) 1.370(7) yes . . O(4) C(54) 1.431(11) yes . . O(5) C(51) 1.381(8) yes . . O(5) C(66) 1.437(8) yes . . O(6) C(52) 1.372(11) yes . . O(6) C(78) 1.438(7) yes . . N(1) C(1) 1.370(8) yes . . N(1) C(2) 1.376(12) yes . . N(1) C(4) 1.462(10) yes . . N(2) C(1) 1.350(11) yes . . N(2) C(3) 1.386(10) yes . . N(2) C(47) 1.459(8) yes . . C(2) C(3) 1.334(11) yes . . C(4) C(5) 1.508(8) yes . . C(5) C(6) 1.400(12) yes . . C(5) C(10) 1.384(11) yes . . C(6) C(7) 1.366(8) yes . . C(7) C(8) 1.393(11) yes . . C(8) C(9) 1.389(12) yes . . C(9) C(10) 1.373(8) yes . . C(11) C(12) 1.518(12) yes . . C(12) C(13) 1.508(10) yes . . C(13) C(14) 1.522(11) yes . . C(14) C(15) 1.501(10) yes . . C(15) C(16) 1.519(11) yes . . C(16) C(17) 1.529(10) yes . . C(17) C(18) 1.530(11) yes . . C(18) C(19) 1.516(11) yes . . C(19) C(20) 1.536(12) yes . . C(20) C(21) 1.510(12) yes . . C(21) C(22) 1.521(14) yes . . C(23) C(24) 1.498(9) yes . . C(24) C(25) 1.510(9) yes . . C(25) C(26) 1.517(8) yes . . C(26) C(27) 1.523(9) yes . . C(27) C(28) 1.518(8) yes . . C(28) C(29) 1.509(9) yes . . C(29) C(30) 1.516(9) yes . . C(30) C(31) 1.517(9) yes . . C(31) C(32) 1.511(9) yes . . C(32) C(33) 1.504(10) yes . . C(33) C(34) 1.491(10) yes . . C(35) C(36) 1.517(9) yes . . C(36) C(37) 1.540(10) yes . . C(37) C(38) 1.525(10) yes . . C(38) C(39) 1.516(9) yes . . C(39) C(40) 1.511(9) yes . . C(40) C(41) 1.516(9) yes . . C(41) C(42) 1.513(9) yes . . C(42) C(43) 1.525(9) yes . . C(43) C(44) 1.508(10) yes . . C(44) C(45) 1.509(9) yes . . C(45) C(46) 1.498(11) yes . . C(47) C(48) 1.507(10) yes . . C(48) C(49) 1.388(9) yes . . C(48) C(53) 1.394(13) yes . . C(49) C(50) 1.369(10) yes . . C(50) C(51) 1.412(13) yes . . C(51) C(52) 1.393(9) yes . . C(52) C(53) 1.372(10) yes . . C(54) C(55) 1.496(8) yes . . C(55) C(56) 1.518(9) yes . . C(56) C(57) 1.505(8) yes . . C(57) C(58) 1.507(9) yes . . C(58) C(59) 1.508(8) yes . . C(59) C(60) 1.526(10) yes . . C(60) C(61) 1.513(9) yes . . C(61) C(62) 1.515(10) yes . . C(62) C(63) 1.528(9) yes . . C(63) C(64) 1.503(10) yes . . C(64) C(65) 1.524(10) yes . . C(66) C(67) 1.508(8) yes . . C(67) C(68) 1.508(9) yes . . C(68) C(69) 1.511(8) yes . . C(69) C(70) 1.505(9) yes . . C(70) C(71) 1.501(8) yes . . C(71) C(72) 1.505(9) yes . . C(72) C(73) 1.510(8) yes . . C(73) C(74) 1.518(9) yes . . C(74) C(75) 1.516(9) yes . . C(75) C(76) 1.502(10) yes . . C(76) C(77) 1.530(11) yes . . C(78) C(79) 1.498(13) yes . . C(79) C(80) 1.527(10) yes . . C(80) C(81) 1.522(8) yes . . C(81) C(82) 1.509(9) yes . . C(82) C(83) 1.532(9) yes . . C(83) C(84) 1.510(9) yes . . C(84) C(85) 1.502(9) yes . . C(85) C(86) 1.509(10) yes . . C(86) C(87) 1.517(9) yes . . C(87) C(88) 1.514(10) yes . . C(88) C(89) 1.513(10) yes . . C(90) C(91) 1.372(12) yes . . C(90) C(97) 1.496(11) yes . . C(91) C(92) 1.533(8) yes . . C(92) C(93) 1.535(12) yes . . C(93) C(94) 1.510(10) yes . . C(94) C(95) 1.378(12) yes . . C(95) C(96) 1.538(14) yes . . C(96) C(97) 1.534(11) yes . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(10) H(6) 0.950 no . . C(11) H(7) 0.950 no . . C(11) H(8) 0.950 no . . C(12) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(13) H(12) 0.950 no . . C(14) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(15) H(15) 0.950 no . . C(15) H(16) 0.950 no . . C(16) H(17) 0.950 no . . C(16) H(18) 0.950 no . . C(17) H(19) 0.950 no . . C(17) H(20) 0.950 no . . C(18) H(21) 0.950 no . . C(18) H(22) 0.950 no . . C(19) H(23) 0.950 no . . C(19) H(24) 0.950 no . . C(20) H(25) 0.950 no . . C(20) H(26) 0.950 no . . C(21) H(27) 0.950 no . . C(21) H(28) 0.950 no . . C(22) H(29) 0.950 no . . C(22) H(30) 0.950 no . . C(22) H(31) 0.950 no . . C(23) H(32) 0.950 no . . C(23) H(33) 0.950 no . . C(24) H(34) 0.950 no . . C(24) H(35) 0.950 no . . C(25) H(36) 0.950 no . . C(25) H(37) 0.950 no . . C(26) H(38) 0.950 no . . C(26) H(39) 0.950 no . . C(27) H(40) 0.950 no . . C(27) H(41) 0.950 no . . C(28) H(42) 0.950 no . . C(28) H(43) 0.950 no . . C(29) H(44) 0.950 no . . C(29) H(45) 0.950 no . . C(30) H(46) 0.950 no . . C(30) H(47) 0.950 no . . C(31) H(48) 0.950 no . . C(31) H(49) 0.950 no . . C(32) H(50) 0.950 no . . C(32) H(51) 0.950 no . . C(33) H(52) 0.950 no . . C(33) H(53) 0.950 no . . C(34) H(54) 0.950 no . . C(34) H(55) 0.950 no . . C(34) H(56) 0.950 no . . C(35) H(57) 0.950 no . . C(35) H(58) 0.950 no . . C(36) H(59) 0.950 no . . C(36) H(60) 0.950 no . . C(37) H(61) 0.950 no . . C(37) H(62) 0.950 no . . C(38) H(63) 0.950 no . . C(38) H(64) 0.950 no . . C(39) H(65) 0.950 no . . C(39) H(66) 0.950 no . . C(40) H(67) 0.950 no . . C(40) H(68) 0.950 no . . C(41) H(69) 0.950 no . . C(41) H(70) 0.950 no . . C(42) H(71) 0.950 no . . C(42) H(72) 0.950 no . . C(43) H(73) 0.950 no . . C(43) H(74) 0.950 no . . C(44) H(75) 0.950 no . . C(44) H(76) 0.950 no . . C(45) H(77) 0.950 no . . C(45) H(78) 0.950 no . . C(46) H(79) 0.950 no . . C(46) H(80) 0.950 no . . C(46) H(81) 0.950 no . . C(47) H(82) 0.950 no . . C(47) H(83) 0.950 no . . C(49) H(84) 0.950 no . . C(53) H(85) 0.950 no . . C(54) H(86) 0.950 no . . C(54) H(87) 0.950 no . . C(55) H(88) 0.950 no . . C(55) H(89) 0.950 no . . C(56) H(90) 0.950 no . . C(56) H(91) 0.950 no . . C(57) H(92) 0.950 no . . C(57) H(93) 0.950 no . . C(58) H(94) 0.950 no . . C(58) H(95) 0.950 no . . C(59) H(96) 0.950 no . . C(59) H(97) 0.950 no . . C(60) H(98) 0.950 no . . C(60) H(99) 0.950 no . . C(61) H(100) 0.950 no . . C(61) H(101) 0.950 no . . C(62) H(102) 0.950 no . . C(62) H(103) 0.950 no . . C(63) H(104) 0.950 no . . C(63) H(105) 0.950 no . . C(64) H(106) 0.950 no . . C(64) H(107) 0.950 no . . C(65) H(108) 0.950 no . . C(65) H(109) 0.950 no . . C(65) H(110) 0.950 no . . C(66) H(111) 0.950 no . . C(66) H(112) 0.950 no . . C(67) H(113) 0.950 no . . C(67) H(114) 0.950 no . . C(68) H(115) 0.950 no . . C(68) H(116) 0.950 no . . C(69) H(117) 0.950 no . . C(69) H(118) 0.950 no . . C(70) H(119) 0.950 no . . C(70) H(120) 0.950 no . . C(71) H(121) 0.950 no . . C(71) H(122) 0.950 no . . C(72) H(123) 0.950 no . . C(72) H(124) 0.950 no . . C(73) H(125) 0.950 no . . C(73) H(126) 0.950 no . . C(74) H(127) 0.950 no . . C(74) H(128) 0.950 no . . C(75) H(129) 0.950 no . . C(75) H(130) 0.950 no . . C(76) H(131) 0.950 no . . C(76) H(132) 0.950 no . . C(77) H(133) 0.950 no . . C(77) H(134) 0.950 no . . C(77) H(135) 0.950 no . . C(78) H(136) 0.950 no . . C(78) H(137) 0.950 no . . C(79) H(138) 0.950 no . . C(79) H(139) 0.950 no . . C(80) H(140) 0.950 no . . C(80) H(141) 0.950 no . . C(81) H(142) 0.950 no . . C(81) H(143) 0.950 no . . C(82) H(144) 0.950 no . . C(82) H(145) 0.950 no . . C(83) H(146) 0.950 no . . C(83) H(147) 0.950 no . . C(84) H(148) 0.950 no . . C(84) H(149) 0.950 no . . C(85) H(150) 0.950 no . . C(85) H(151) 0.950 no . . C(86) H(152) 0.950 no . . C(86) H(153) 0.950 no . . C(87) H(154) 0.950 no . . C(87) H(155) 0.950 no . . C(88) H(156) 0.950 no . . C(88) H(157) 0.950 no . . C(89) H(158) 0.950 no . . C(89) H(159) 0.950 no . . C(89) H(160) 0.950 no . . C(90) H(161) 0.950 no . . C(91) H(162) 0.950 no . . C(92) H(163) 0.950 no . . C(92) H(164) 0.950 no . . C(93) H(165) 0.950 no . . C(93) H(166) 0.950 no . . C(94) H(167) 0.950 no . . C(95) H(168) 0.950 no . . C(96) H(169) 0.950 no . . C(96) H(170) 0.950 no . . C(97) H(171) 0.950 no . . C(97) H(172) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Rh(1) C(1) 88.28(17) yes . . . Cl(1) Rh(1) C(90) 90.32(18) yes . . . Cl(1) Rh(1) C(91) 92.35(17) yes . . . Cl(1) Rh(1) C(94) 157.8(2) yes . . . Cl(1) Rh(1) C(95) 163.9(2) yes . . . C(1) Rh(1) C(90) 165.6(2) yes . . . C(1) Rh(1) C(91) 157.9(3) yes . . . C(1) Rh(1) C(94) 90.2(3) yes . . . C(1) Rh(1) C(95) 96.4(3) yes . . . C(90) Rh(1) C(91) 36.5(3) yes . . . C(90) Rh(1) C(94) 96.4(3) yes . . . C(90) Rh(1) C(95) 81.3(3) yes . . . C(91) Rh(1) C(94) 81.0(2) yes . . . C(91) Rh(1) C(95) 89.1(2) yes . . . C(94) Rh(1) C(95) 38.0(3) yes . . . C(7) O(1) C(11) 119.2(5) yes . . . C(8) O(2) C(23) 111.8(4) yes . . . C(9) O(3) C(35) 113.9(5) yes . . . C(50) O(4) C(54) 118.3(5) yes . . . C(51) O(5) C(66) 114.5(5) yes . . . C(52) O(6) C(78) 116.6(5) yes . . . C(1) N(1) C(2) 111.3(6) yes . . . C(1) N(1) C(4) 124.7(7) yes . . . C(2) N(1) C(4) 123.0(6) yes . . . C(1) N(2) C(3) 110.9(6) yes . . . C(1) N(2) C(47) 125.6(6) yes . . . C(3) N(2) C(47) 123.5(7) yes . . . Rh(1) C(1) N(1) 130.5(6) yes . . . Rh(1) C(1) N(2) 125.3(4) yes . . . N(1) C(1) N(2) 103.8(6) yes . . . N(1) C(2) C(3) 106.5(6) yes . . . N(2) C(3) C(2) 107.4(8) yes . . . N(1) C(4) C(5) 112.5(5) yes . . . C(4) C(5) C(6) 118.7(7) yes . . . C(4) C(5) C(10) 121.7(7) yes . . . C(6) C(5) C(10) 119.5(5) yes . . . C(5) C(6) C(7) 121.1(7) yes . . . O(1) C(7) C(6) 126.2(7) yes . . . O(1) C(7) C(8) 114.3(5) yes . . . C(6) C(7) C(8) 119.5(8) yes . . . O(2) C(8) C(7) 120.1(7) yes . . . O(2) C(8) C(9) 120.7(6) yes . . . C(7) C(8) C(9) 119.1(6) yes . . . O(3) C(9) C(8) 117.7(5) yes . . . O(3) C(9) C(10) 120.4(7) yes . . . C(8) C(9) C(10) 121.7(7) yes . . . C(5) C(10) C(9) 119.1(8) yes . . . O(1) C(11) C(12) 107.9(5) yes . . . C(11) C(12) C(13) 112.8(8) yes . . . C(12) C(13) C(14) 115.5(8) yes . . . C(13) C(14) C(15) 112.0(7) yes . . . C(14) C(15) C(16) 115.1(8) yes . . . C(15) C(16) C(17) 112.6(8) yes . . . C(16) C(17) C(18) 114.1(8) yes . . . C(17) C(18) C(19) 113.4(8) yes . . . C(18) C(19) C(20) 113.7(8) yes . . . C(19) C(20) C(21) 113.0(8) yes . . . C(20) C(21) C(22) 113.1(9) yes . . . O(2) C(23) C(24) 108.4(5) yes . . . C(23) C(24) C(25) 111.9(5) yes . . . C(24) C(25) C(26) 113.4(5) yes . . . C(25) C(26) C(27) 113.7(5) yes . . . C(26) C(27) C(28) 112.9(5) yes . . . C(27) C(28) C(29) 114.0(5) yes . . . C(28) C(29) C(30) 113.4(5) yes . . . C(29) C(30) C(31) 114.1(5) yes . . . C(30) C(31) C(32) 114.5(6) yes . . . C(31) C(32) C(33) 115.0(6) yes . . . C(32) C(33) C(34) 113.5(6) yes . . . O(3) C(35) C(36) 106.1(5) yes . . . C(35) C(36) C(37) 115.5(7) yes . . . C(36) C(37) C(38) 113.6(6) yes . . . C(37) C(38) C(39) 114.1(6) yes . . . C(38) C(39) C(40) 114.6(6) yes . . . C(39) C(40) C(41) 113.6(5) yes . . . C(40) C(41) C(42) 112.5(5) yes . . . C(41) C(42) C(43) 112.9(5) yes . . . C(42) C(43) C(44) 114.6(5) yes . . . C(43) C(44) C(45) 114.4(6) yes . . . C(44) C(45) C(46) 115.0(6) yes . . . N(2) C(47) C(48) 113.9(5) yes . . . C(47) C(48) C(49) 119.0(8) yes . . . C(47) C(48) C(53) 119.6(5) yes . . . C(49) C(48) C(53) 121.4(7) yes . . . C(48) C(49) C(50) 119.2(8) yes . . . O(4) C(50) C(49) 124.5(7) yes . . . O(4) C(50) C(51) 115.2(6) yes . . . C(49) C(50) C(51) 120.3(6) yes . . . O(5) C(51) C(50) 118.7(5) yes . . . O(5) C(51) C(52) 122.0(8) yes . . . C(50) C(51) C(52) 119.2(6) yes . . . O(6) C(52) C(51) 114.2(6) yes . . . O(6) C(52) C(53) 125.1(6) yes . . . C(51) C(52) C(53) 120.6(8) yes . . . C(48) C(53) C(52) 119.1(6) yes . . . O(4) C(54) C(55) 105.8(6) yes . . . C(54) C(55) C(56) 114.6(5) yes . . . C(55) C(56) C(57) 113.4(5) yes . . . C(56) C(57) C(58) 115.0(5) yes . . . C(57) C(58) C(59) 113.7(5) yes . . . C(58) C(59) C(60) 114.1(5) yes . . . C(59) C(60) C(61) 114.3(5) yes . . . C(60) C(61) C(62) 113.7(5) yes . . . C(61) C(62) C(63) 113.9(5) yes . . . C(62) C(63) C(64) 112.8(6) yes . . . C(63) C(64) C(65) 113.4(6) yes . . . O(5) C(66) C(67) 110.3(5) yes . . . C(66) C(67) C(68) 113.2(5) yes . . . C(67) C(68) C(69) 113.0(5) yes . . . C(68) C(69) C(70) 113.6(5) yes . . . C(69) C(70) C(71) 113.8(5) yes . . . C(70) C(71) C(72) 113.9(5) yes . . . C(71) C(72) C(73) 114.5(5) yes . . . C(72) C(73) C(74) 115.3(5) yes . . . C(73) C(74) C(75) 114.7(5) yes . . . C(74) C(75) C(76) 114.6(6) yes . . . C(75) C(76) C(77) 113.6(6) yes . . . O(6) C(78) C(79) 109.1(5) yes . . . C(78) C(79) C(80) 115.3(7) yes . . . C(79) C(80) C(81) 115.5(5) yes . . . C(80) C(81) C(82) 112.4(5) yes . . . C(81) C(82) C(83) 116.1(5) yes . . . C(82) C(83) C(84) 113.9(5) yes . . . C(83) C(84) C(85) 116.8(5) yes . . . C(84) C(85) C(86) 113.2(5) yes . . . C(85) C(86) C(87) 115.2(5) yes . . . C(86) C(87) C(88) 112.8(5) yes . . . C(87) C(88) C(89) 113.8(6) yes . . . Rh(1) C(90) C(91) 72.0(6) yes . . . Rh(1) C(90) C(97) 109.6(5) yes . . . C(91) C(90) C(97) 124.3(5) yes . . . Rh(1) C(91) C(90) 71.5(5) yes . . . Rh(1) C(91) C(92) 112.2(5) yes . . . C(90) C(91) C(92) 123.0(6) yes . . . C(91) C(92) C(93) 111.0(6) yes . . . C(92) C(93) C(94) 112.8(6) yes . . . Rh(1) C(94) C(93) 111.1(4) yes . . . Rh(1) C(94) C(95) 71.5(3) yes . . . C(93) C(94) C(95) 127.0(8) yes . . . Rh(1) C(95) C(94) 70.4(4) yes . . . Rh(1) C(95) C(96) 114.5(5) yes . . . C(94) C(95) C(96) 124.0(6) yes . . . C(95) C(96) C(97) 111.8(6) yes . . . C(90) C(97) C(96) 115.0(8) yes . . . N(1) C(2) H(1) 126.9 no . . . C(3) C(2) H(1) 126.6 no . . . N(2) C(3) H(2) 126.0 no . . . C(2) C(3) H(2) 126.5 no . . . N(1) C(4) H(3) 108.8 no . . . N(1) C(4) H(4) 108.5 no . . . C(5) C(4) H(3) 108.8 no . . . C(5) C(4) H(4) 108.7 no . . . H(3) C(4) H(4) 109.5 no . . . C(5) C(6) H(5) 119.5 no . . . C(7) C(6) H(5) 119.4 no . . . C(5) C(10) H(6) 120.2 no . . . C(9) C(10) H(6) 120.7 no . . . O(1) C(11) H(7) 109.5 no . . . O(1) C(11) H(8) 109.9 no . . . C(12) C(11) H(7) 109.6 no . . . C(12) C(11) H(8) 110.4 no . . . H(7) C(11) H(8) 109.5 no . . . C(11) C(12) H(9) 109.2 no . . . C(11) C(12) H(10) 108.3 no . . . C(13) C(12) H(9) 108.9 no . . . C(13) C(12) H(10) 108.2 no . . . H(9) C(12) H(10) 109.5 no . . . C(12) C(13) H(11) 108.3 no . . . C(12) C(13) H(12) 107.7 no . . . C(14) C(13) H(11) 107.9 no . . . C(14) C(13) H(12) 107.9 no . . . H(11) C(13) H(12) 109.5 no . . . C(13) C(14) H(13) 108.8 no . . . C(13) C(14) H(14) 108.8 no . . . C(15) C(14) H(13) 109.2 no . . . C(15) C(14) H(14) 108.6 no . . . H(13) C(14) H(14) 109.5 no . . . C(14) C(15) H(15) 108.3 no . . . C(14) C(15) H(16) 107.7 no . . . C(16) C(15) H(15) 108.4 no . . . C(16) C(15) H(16) 107.9 no . . . H(15) C(15) H(16) 109.5 no . . . C(15) C(16) H(17) 108.9 no . . . C(15) C(16) H(18) 108.4 no . . . C(17) C(16) H(17) 108.8 no . . . C(17) C(16) H(18) 108.6 no . . . H(17) C(16) H(18) 109.5 no . . . C(16) C(17) H(19) 108.4 no . . . C(16) C(17) H(20) 108.2 no . . . C(18) C(17) H(19) 108.2 no . . . C(18) C(17) H(20) 108.4 no . . . H(19) C(17) H(20) 109.5 no . . . C(17) C(18) H(21) 108.5 no . . . C(17) C(18) H(22) 108.6 no . . . C(19) C(18) H(21) 108.4 no . . . C(19) C(18) H(22) 108.5 no . . . H(21) C(18) H(22) 109.5 no . . . C(18) C(19) H(23) 108.3 no . . . C(18) C(19) H(24) 108.4 no . . . C(20) C(19) H(23) 108.9 no . . . C(20) C(19) H(24) 108.0 no . . . H(23) C(19) H(24) 109.5 no . . . C(19) C(20) H(25) 109.0 no . . . C(19) C(20) H(26) 108.1 no . . . C(21) C(20) H(25) 108.9 no . . . C(21) C(20) H(26) 108.3 no . . . H(25) C(20) H(26) 109.5 no . . . C(20) C(21) H(27) 109.0 no . . . C(20) C(21) H(28) 108.4 no . . . C(22) C(21) H(27) 108.6 no . . . C(22) C(21) H(28) 108.2 no . . . H(27) C(21) H(28) 109.5 no . . . C(21) C(22) H(29) 109.7 no . . . C(21) C(22) H(30) 109.6 no . . . C(21) C(22) H(31) 109.1 no . . . H(29) C(22) H(30) 109.5 no . . . H(29) C(22) H(31) 109.5 no . . . H(30) C(22) H(31) 109.5 no . . . O(2) C(23) H(32) 109.9 no . . . O(2) C(23) H(33) 109.5 no . . . C(24) C(23) H(32) 109.8 no . . . C(24) C(23) H(33) 109.8 no . . . H(32) C(23) H(33) 109.5 no . . . C(23) C(24) H(34) 108.9 no . . . C(23) C(24) H(35) 108.9 no . . . C(25) C(24) H(34) 108.8 no . . . C(25) C(24) H(35) 108.7 no . . . H(34) C(24) H(35) 109.5 no . . . C(24) C(25) H(36) 108.6 no . . . C(24) C(25) H(37) 108.5 no . . . C(26) C(25) H(36) 108.6 no . . . C(26) C(25) H(37) 108.3 no . . . H(36) C(25) H(37) 109.5 no . . . C(25) C(26) H(38) 108.6 no . . . C(25) C(26) H(39) 108.3 no . . . C(27) C(26) H(38) 108.5 no . . . C(27) C(26) H(39) 108.3 no . . . H(38) C(26) H(39) 109.5 no . . . C(26) C(27) H(40) 108.7 no . . . C(26) C(27) H(41) 108.4 no . . . C(28) C(27) H(40) 109.0 no . . . C(28) C(27) H(41) 108.3 no . . . H(40) C(27) H(41) 109.5 no . . . C(27) C(28) H(42) 108.8 no . . . C(27) C(28) H(43) 108.1 no . . . C(29) C(28) H(42) 108.3 no . . . C(29) C(28) H(43) 108.2 no . . . H(42) C(28) H(43) 109.5 no . . . C(28) C(29) H(44) 108.5 no . . . C(28) C(29) H(45) 108.4 no . . . C(30) C(29) H(44) 108.5 no . . . C(30) C(29) H(45) 108.6 no . . . H(44) C(29) H(45) 109.5 no . . . C(29) C(30) H(46) 108.2 no . . . C(29) C(30) H(47) 108.3 no . . . C(31) C(30) H(46) 108.2 no . . . C(31) C(30) H(47) 108.6 no . . . H(46) C(30) H(47) 109.5 no . . . C(30) C(31) H(48) 108.1 no . . . C(30) C(31) H(49) 108.4 no . . . C(32) C(31) H(48) 108.1 no . . . C(32) C(31) H(49) 108.2 no . . . H(48) C(31) H(49) 109.5 no . . . C(31) C(32) H(50) 108.0 no . . . C(31) C(32) H(51) 108.1 no . . . C(33) C(32) H(50) 107.9 no . . . C(33) C(32) H(51) 108.2 no . . . H(50) C(32) H(51) 109.5 no . . . C(32) C(33) H(52) 108.2 no . . . C(32) C(33) H(53) 108.5 no . . . C(34) C(33) H(52) 108.8 no . . . C(34) C(33) H(53) 108.3 no . . . H(52) C(33) H(53) 109.5 no . . . C(33) C(34) H(54) 109.7 no . . . C(33) C(34) H(55) 109.2 no . . . C(33) C(34) H(56) 109.5 no . . . H(54) C(34) H(55) 109.5 no . . . H(54) C(34) H(56) 109.5 no . . . H(55) C(34) H(56) 109.5 no . . . O(3) C(35) H(57) 109.9 no . . . O(3) C(35) H(58) 110.9 no . . . C(36) C(35) H(57) 110.1 no . . . C(36) C(35) H(58) 110.5 no . . . H(57) C(35) H(58) 109.5 no . . . C(35) C(36) H(59) 107.8 no . . . C(35) C(36) H(60) 108.1 no . . . C(37) C(36) H(59) 108.5 no . . . C(37) C(36) H(60) 107.5 no . . . H(59) C(36) H(60) 109.5 no . . . C(36) C(37) H(61) 108.5 no . . . C(36) C(37) H(62) 108.5 no . . . C(38) C(37) H(61) 108.2 no . . . C(38) C(37) H(62) 108.5 no . . . H(61) C(37) H(62) 109.5 no . . . C(37) C(38) H(63) 108.2 no . . . C(37) C(38) H(64) 108.5 no . . . C(39) C(38) H(63) 108.2 no . . . C(39) C(38) H(64) 108.3 no . . . H(63) C(38) H(64) 109.5 no . . . C(38) C(39) H(65) 108.2 no . . . C(38) C(39) H(66) 108.3 no . . . C(40) C(39) H(65) 108.1 no . . . C(40) C(39) H(66) 108.1 no . . . H(65) C(39) H(66) 109.5 no . . . C(39) C(40) H(67) 108.4 no . . . C(39) C(40) H(68) 108.4 no . . . C(41) C(40) H(67) 108.3 no . . . C(41) C(40) H(68) 108.5 no . . . H(67) C(40) H(68) 109.5 no . . . C(40) C(41) H(69) 108.5 no . . . C(40) C(41) H(70) 108.7 no . . . C(42) C(41) H(69) 108.8 no . . . C(42) C(41) H(70) 108.8 no . . . H(69) C(41) H(70) 109.5 no . . . C(41) C(42) H(71) 108.6 no . . . C(41) C(42) H(72) 108.7 no . . . C(43) C(42) H(71) 108.3 no . . . C(43) C(42) H(72) 108.9 no . . . H(71) C(42) H(72) 109.5 no . . . C(42) C(43) H(73) 108.0 no . . . C(42) C(43) H(74) 108.6 no . . . C(44) C(43) H(73) 108.1 no . . . C(44) C(43) H(74) 108.1 no . . . H(73) C(43) H(74) 109.5 no . . . C(43) C(44) H(75) 108.2 no . . . C(43) C(44) H(76) 108.2 no . . . C(45) C(44) H(75) 108.2 no . . . C(45) C(44) H(76) 108.3 no . . . H(75) C(44) H(76) 109.5 no . . . C(44) C(45) H(77) 108.1 no . . . C(44) C(45) H(78) 108.3 no . . . C(46) C(45) H(77) 108.3 no . . . C(46) C(45) H(78) 107.7 no . . . H(77) C(45) H(78) 109.5 no . . . C(45) C(46) H(79) 109.8 no . . . C(45) C(46) H(80) 109.7 no . . . C(45) C(46) H(81) 109.0 no . . . H(79) C(46) H(80) 109.4 no . . . H(79) C(46) H(81) 109.5 no . . . H(80) C(46) H(81) 109.5 no . . . N(2) C(47) H(82) 108.1 no . . . N(2) C(47) H(83) 108.5 no . . . C(48) C(47) H(82) 108.4 no . . . C(48) C(47) H(83) 108.4 no . . . H(82) C(47) H(83) 109.5 no . . . C(48) C(49) H(84) 120.5 no . . . C(50) C(49) H(84) 120.3 no . . . C(48) C(53) H(85) 120.4 no . . . C(52) C(53) H(85) 120.5 no . . . O(4) C(54) H(86) 110.3 no . . . O(4) C(54) H(87) 110.3 no . . . C(55) C(54) H(86) 110.4 no . . . C(55) C(54) H(87) 110.6 no . . . H(86) C(54) H(87) 109.5 no . . . C(54) C(55) H(88) 108.4 no . . . C(54) C(55) H(89) 108.0 no . . . C(56) C(55) H(88) 108.1 no . . . C(56) C(55) H(89) 108.2 no . . . H(88) C(55) H(89) 109.5 no . . . C(55) C(56) H(90) 108.4 no . . . C(55) C(56) H(91) 108.5 no . . . C(57) C(56) H(90) 108.4 no . . . C(57) C(56) H(91) 108.6 no . . . H(90) C(56) H(91) 109.5 no . . . C(56) C(57) H(92) 108.1 no . . . C(56) C(57) H(93) 108.2 no . . . C(58) C(57) H(92) 108.1 no . . . C(58) C(57) H(93) 108.0 no . . . H(92) C(57) H(93) 109.5 no . . . C(57) C(58) H(94) 108.4 no . . . C(57) C(58) H(95) 108.3 no . . . C(59) C(58) H(94) 108.9 no . . . C(59) C(58) H(95) 108.0 no . . . H(94) C(58) H(95) 109.5 no . . . C(58) C(59) H(96) 108.7 no . . . C(58) C(59) H(97) 107.8 no . . . C(60) C(59) H(96) 108.4 no . . . C(60) C(59) H(97) 108.2 no . . . H(96) C(59) H(97) 109.5 no . . . C(59) C(60) H(98) 108.4 no . . . C(59) C(60) H(99) 108.2 no . . . C(61) C(60) H(98) 108.1 no . . . C(61) C(60) H(99) 108.4 no . . . H(98) C(60) H(99) 109.5 no . . . C(60) C(61) H(100) 108.3 no . . . C(60) C(61) H(101) 108.6 no . . . C(62) C(61) H(100) 108.4 no . . . C(62) C(61) H(101) 108.4 no . . . H(100) C(61) H(101) 109.5 no . . . C(61) C(62) H(102) 108.3 no . . . C(61) C(62) H(103) 108.3 no . . . C(63) C(62) H(102) 108.5 no . . . C(63) C(62) H(103) 108.3 no . . . H(102) C(62) H(103) 109.5 no . . . C(62) C(63) H(104) 108.8 no . . . C(62) C(63) H(105) 108.6 no . . . C(64) C(63) H(104) 108.9 no . . . C(64) C(63) H(105) 108.4 no . . . H(104) C(63) H(105) 109.5 no . . . C(63) C(64) H(106) 108.7 no . . . C(63) C(64) H(107) 108.2 no . . . C(65) C(64) H(106) 108.4 no . . . C(65) C(64) H(107) 108.6 no . . . H(106) C(64) H(107) 109.5 no . . . C(64) C(65) H(108) 109.3 no . . . C(64) C(65) H(109) 109.4 no . . . C(64) C(65) H(110) 109.7 no . . . H(108) C(65) H(109) 109.5 no . . . H(108) C(65) H(110) 109.5 no . . . H(109) C(65) H(110) 109.5 no . . . O(5) C(66) H(111) 109.0 no . . . O(5) C(66) H(112) 109.5 no . . . C(67) C(66) H(111) 109.3 no . . . C(67) C(66) H(112) 109.4 no . . . H(111) C(66) H(112) 109.5 no . . . C(66) C(67) H(113) 108.4 no . . . C(66) C(67) H(114) 108.5 no . . . C(68) C(67) H(113) 109.0 no . . . C(68) C(67) H(114) 108.3 no . . . H(113) C(67) H(114) 109.5 no . . . C(67) C(68) H(115) 108.9 no . . . C(67) C(68) H(116) 108.2 no . . . C(69) C(68) H(115) 108.8 no . . . C(69) C(68) H(116) 108.4 no . . . H(115) C(68) H(116) 109.5 no . . . C(68) C(69) H(117) 108.6 no . . . C(68) C(69) H(118) 108.2 no . . . C(70) C(69) H(117) 108.7 no . . . C(70) C(69) H(118) 108.2 no . . . H(117) C(69) H(118) 109.5 no . . . C(69) C(70) H(119) 108.6 no . . . C(69) C(70) H(120) 108.1 no . . . C(71) C(70) H(119) 108.5 no . . . C(71) C(70) H(120) 108.3 no . . . H(119) C(70) H(120) 109.5 no . . . C(70) C(71) H(121) 108.5 no . . . C(70) C(71) H(122) 108.2 no . . . C(72) C(71) H(121) 108.5 no . . . C(72) C(71) H(122) 108.2 no . . . H(121) C(71) H(122) 109.5 no . . . C(71) C(72) H(123) 108.5 no . . . C(71) C(72) H(124) 108.3 no . . . C(73) C(72) H(123) 107.9 no . . . C(73) C(72) H(124) 108.2 no . . . H(123) C(72) H(124) 109.5 no . . . C(72) C(73) H(125) 107.8 no . . . C(72) C(73) H(126) 108.1 no . . . C(74) C(73) H(125) 108.0 no . . . C(74) C(73) H(126) 108.1 no . . . H(125) C(73) H(126) 109.5 no . . . C(73) C(74) H(127) 108.1 no . . . C(73) C(74) H(128) 108.1 no . . . C(75) C(74) H(127) 108.1 no . . . C(75) C(74) H(128) 108.2 no . . . H(127) C(74) H(128) 109.5 no . . . C(74) C(75) H(129) 108.2 no . . . C(74) C(75) H(130) 108.3 no . . . C(76) C(75) H(129) 108.8 no . . . C(76) C(75) H(130) 107.5 no . . . H(129) C(75) H(130) 109.5 no . . . C(75) C(76) H(131) 109.0 no . . . C(75) C(76) H(132) 107.7 no . . . C(77) C(76) H(131) 108.4 no . . . C(77) C(76) H(132) 108.6 no . . . H(131) C(76) H(132) 109.5 no . . . C(76) C(77) H(133) 109.4 no . . . C(76) C(77) H(134) 109.4 no . . . C(76) C(77) H(135) 109.6 no . . . H(133) C(77) H(134) 109.5 no . . . H(133) C(77) H(135) 109.5 no . . . H(134) C(77) H(135) 109.5 no . . . O(6) C(78) H(136) 109.6 no . . . O(6) C(78) H(137) 109.4 no . . . C(79) C(78) H(136) 109.6 no . . . C(79) C(78) H(137) 109.6 no . . . H(136) C(78) H(137) 109.5 no . . . C(78) C(79) H(138) 107.8 no . . . C(78) C(79) H(139) 108.1 no . . . C(80) C(79) H(138) 107.9 no . . . C(80) C(79) H(139) 108.2 no . . . H(138) C(79) H(139) 109.5 no . . . C(79) C(80) H(140) 108.1 no . . . C(79) C(80) H(141) 107.9 no . . . C(81) C(80) H(140) 107.8 no . . . C(81) C(80) H(141) 108.0 no . . . H(140) C(80) H(141) 109.5 no . . . C(80) C(81) H(142) 108.5 no . . . C(80) C(81) H(143) 108.8 no . . . C(82) C(81) H(142) 108.8 no . . . C(82) C(81) H(143) 108.8 no . . . H(142) C(81) H(143) 109.5 no . . . C(81) C(82) H(144) 107.8 no . . . C(81) C(82) H(145) 107.8 no . . . C(83) C(82) H(144) 107.9 no . . . C(83) C(82) H(145) 107.6 no . . . H(144) C(82) H(145) 109.5 no . . . C(82) C(83) H(146) 108.6 no . . . C(82) C(83) H(147) 108.3 no . . . C(84) C(83) H(146) 108.5 no . . . C(84) C(83) H(147) 107.9 no . . . H(146) C(83) H(147) 109.5 no . . . C(83) C(84) H(148) 107.8 no . . . C(83) C(84) H(149) 107.2 no . . . C(85) C(84) H(148) 107.8 no . . . C(85) C(84) H(149) 107.6 no . . . H(148) C(84) H(149) 109.5 no . . . C(84) C(85) H(150) 108.7 no . . . C(84) C(85) H(151) 108.5 no . . . C(86) C(85) H(150) 108.8 no . . . C(86) C(85) H(151) 108.2 no . . . H(150) C(85) H(151) 109.5 no . . . C(85) C(86) H(152) 108.2 no . . . C(85) C(86) H(153) 107.6 no . . . C(87) C(86) H(152) 108.5 no . . . C(87) C(86) H(153) 107.7 no . . . H(152) C(86) H(153) 109.5 no . . . C(86) C(87) H(154) 109.1 no . . . C(86) C(87) H(155) 108.3 no . . . C(88) C(87) H(154) 108.9 no . . . C(88) C(87) H(155) 108.2 no . . . H(154) C(87) H(155) 109.5 no . . . C(87) C(88) H(156) 108.7 no . . . C(87) C(88) H(157) 108.1 no . . . C(89) C(88) H(156) 109.2 no . . . C(89) C(88) H(157) 107.6 no . . . H(156) C(88) H(157) 109.5 no . . . C(88) C(89) H(158) 110.4 no . . . C(88) C(89) H(159) 109.0 no . . . C(88) C(89) H(160) 109.0 no . . . H(158) C(89) H(159) 109.5 no . . . H(158) C(89) H(160) 109.5 no . . . H(159) C(89) H(160) 109.5 no . . . Rh(1) C(90) H(161) 114.3 no . . . C(91) C(90) H(161) 114.4 no . . . C(97) C(90) H(161) 114.4 no . . . Rh(1) C(91) H(162) 114.1 no . . . C(90) C(91) H(162) 114.0 no . . . C(92) C(91) H(162) 114.5 no . . . C(91) C(92) H(163) 108.9 no . . . C(91) C(92) H(164) 109.1 no . . . C(93) C(92) H(163) 108.9 no . . . C(93) C(92) H(164) 109.4 no . . . H(163) C(92) H(164) 109.5 no . . . C(92) C(93) H(165) 108.9 no . . . C(92) C(93) H(166) 108.5 no . . . C(94) C(93) H(165) 108.9 no . . . C(94) C(93) H(166) 108.3 no . . . H(165) C(93) H(166) 109.5 no . . . Rh(1) C(94) H(167) 113.1 no . . . C(93) C(94) H(167) 113.2 no . . . C(95) C(94) H(167) 113.1 no . . . Rh(1) C(95) H(168) 113.5 no . . . C(94) C(95) H(168) 113.7 no . . . C(96) C(95) H(168) 113.6 no . . . C(95) C(96) H(169) 108.9 no . . . C(95) C(96) H(170) 108.6 no . . . C(97) C(96) H(169) 109.1 no . . . C(97) C(96) H(170) 108.9 no . . . H(169) C(96) H(170) 109.5 no . . . C(90) C(97) H(171) 108.5 no . . . C(90) C(97) H(172) 107.7 no . . . C(96) C(97) H(171) 108.1 no . . . C(96) C(97) H(172) 108.0 no . . . H(171) C(97) H(172) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Rh(1) C(1) N(1) -86.8(5) ? . . . . Cl(1) Rh(1) C(1) N(2) 84.2(4) ? . . . . Cl(1) Rh(1) C(90) C(91) -93.5(3) ? . . . . Cl(1) Rh(1) C(90) C(97) 145.7(4) ? . . . . Cl(1) Rh(1) C(91) C(90) 87.4(3) ? . . . . Cl(1) Rh(1) C(91) C(92) -153.7(5) ? . . . . Cl(1) Rh(1) C(94) C(93) 50.6(11) ? . . . . Cl(1) Rh(1) C(94) C(95) 174.0(5) ? . . . . Cl(1) Rh(1) C(95) C(94) -171.8(6) ? . . . . Cl(1) Rh(1) C(95) C(96) -52.5(10) ? . . . . C(1) Rh(1) C(90) C(91) -177.8(8) ? . . . . C(1) Rh(1) C(90) C(97) 61.3(11) ? . . . . C(90) Rh(1) C(1) N(1) -2.2(13) ? . . . . C(90) Rh(1) C(1) N(2) 168.8(7) ? . . . . C(1) Rh(1) C(91) C(90) 178.6(5) ? . . . . C(1) Rh(1) C(91) C(92) -62.5(9) ? . . . . C(91) Rh(1) C(1) N(1) -178.8(5) ? . . . . C(91) Rh(1) C(1) N(2) -7.8(9) ? . . . . C(1) Rh(1) C(94) C(93) 136.5(6) ? . . . . C(1) Rh(1) C(94) C(95) -100.1(5) ? . . . . C(94) Rh(1) C(1) N(1) 115.4(5) ? . . . . C(94) Rh(1) C(1) N(2) -73.6(5) ? . . . . C(1) Rh(1) C(95) C(94) 82.1(5) ? . . . . C(1) Rh(1) C(95) C(96) -158.6(5) ? . . . . C(95) Rh(1) C(1) N(1) 77.7(5) ? . . . . C(95) Rh(1) C(1) N(2) -111.2(5) ? . . . . C(90) Rh(1) C(91) C(92) 119.0(7) ? . . . . C(91) Rh(1) C(90) C(97) -120.8(6) ? . . . . C(90) Rh(1) C(94) C(93) -56.4(6) ? . . . . C(90) Rh(1) C(94) C(95) 67.1(5) ? . . . . C(94) Rh(1) C(90) C(91) 65.3(4) ? . . . . C(94) Rh(1) C(90) C(97) -55.6(5) ? . . . . C(90) Rh(1) C(95) C(94) -112.2(5) ? . . . . C(90) Rh(1) C(95) C(96) 7.1(5) ? . . . . C(95) Rh(1) C(90) C(91) 100.3(4) ? . . . . C(95) Rh(1) C(90) C(97) -20.5(4) ? . . . . C(91) Rh(1) C(94) C(93) -23.2(6) ? . . . . C(91) Rh(1) C(94) C(95) 100.2(5) ? . . . . C(94) Rh(1) C(91) C(90) -113.9(4) ? . . . . C(94) Rh(1) C(91) C(92) 5.0(6) ? . . . . C(91) Rh(1) C(95) C(94) -76.4(5) ? . . . . C(91) Rh(1) C(95) C(96) 42.9(5) ? . . . . C(95) Rh(1) C(91) C(90) -76.6(4) ? . . . . C(95) Rh(1) C(91) C(92) 42.4(6) ? . . . . C(94) Rh(1) C(95) C(96) 119.3(7) ? . . . . C(95) Rh(1) C(94) C(93) -123.4(9) ? . . . . C(7) O(1) C(11) C(12) 170.8(6) ? . . . . C(11) O(1) C(7) C(6) 15.1(10) ? . . . . C(11) O(1) C(7) C(8) -164.7(6) ? . . . . C(8) O(2) C(23) C(24) -176.3(7) ? . . . . C(23) O(2) C(8) C(7) 78.7(9) ? . . . . C(23) O(2) C(8) C(9) -102.1(8) ? . . . . C(9) O(3) C(35) C(36) -171.7(6) ? . . . . C(35) O(3) C(9) C(8) 101.7(8) ? . . . . C(35) O(3) C(9) C(10) -82.9(8) ? . . . . C(50) O(4) C(54) C(55) 177.8(5) ? . . . . C(54) O(4) C(50) C(49) 3.9(9) ? . . . . C(54) O(4) C(50) C(51) -176.6(5) ? . . . . C(51) O(5) C(66) C(67) -153.4(6) ? . . . . C(66) O(5) C(51) C(50) 79.5(7) ? . . . . C(66) O(5) C(51) C(52) -99.0(8) ? . . . . C(52) O(6) C(78) C(79) -171.3(5) ? . . . . C(78) O(6) C(52) C(51) 173.1(5) ? . . . . C(78) O(6) C(52) C(53) -10.5(9) ? . . . . C(1) N(1) C(2) C(3) -1.4(6) ? . . . . C(2) N(1) C(1) Rh(1) 173.4(4) ? . . . . C(2) N(1) C(1) N(2) 0.9(6) ? . . . . C(1) N(1) C(4) C(5) -79.6(8) ? . . . . C(4) N(1) C(1) Rh(1) -17.6(8) ? . . . . C(4) N(1) C(1) N(2) 169.9(5) ? . . . . C(2) N(1) C(4) C(5) 88.1(7) ? . . . . C(4) N(1) C(2) C(3) -170.6(5) ? . . . . C(1) N(2) C(3) C(2) -0.7(7) ? . . . . C(3) N(2) C(1) Rh(1) -173.1(4) ? . . . . C(3) N(2) C(1) N(1) -0.1(5) ? . . . . C(1) N(2) C(47) C(48) -128.8(7) ? . . . . C(47) N(2) C(1) Rh(1) 7.5(8) ? . . . . C(47) N(2) C(1) N(1) -179.5(5) ? . . . . C(3) N(2) C(47) C(48) 51.9(8) ? . . . . C(47) N(2) C(3) C(2) 178.7(5) ? . . . . N(1) C(2) C(3) N(2) 1.2(6) ? . . . . N(1) C(4) C(5) C(6) 161.8(6) ? . . . . N(1) C(4) C(5) C(10) -15.4(10) ? . . . . C(4) C(5) C(6) C(7) -176.5(6) ? . . . . C(4) C(5) C(10) C(9) 177.3(6) ? . . . . C(6) C(5) C(10) C(9) 0.1(8) ? . . . . C(10) C(5) C(6) C(7) 0.7(11) ? . . . . C(5) C(6) C(7) O(1) 179.0(6) ? . . . . C(5) C(6) C(7) C(8) -1.2(11) ? . . . . O(1) C(7) C(8) O(2) -0.2(7) ? . . . . O(1) C(7) C(8) C(9) -179.4(6) ? . . . . C(6) C(7) C(8) O(2) 179.9(5) ? . . . . C(6) C(7) C(8) C(9) 0.8(10) ? . . . . O(2) C(8) C(9) O(3) -3.8(10) ? . . . . O(2) C(8) C(9) C(10) -179.1(6) ? . . . . C(7) C(8) C(9) O(3) 175.4(6) ? . . . . C(7) C(8) C(9) C(10) 0.1(9) ? . . . . O(3) C(9) C(10) C(5) -175.7(6) ? . . . . C(8) C(9) C(10) C(5) -0.5(10) ? . . . . O(1) C(11) C(12) C(13) -51.3(8) ? . . . . C(11) C(12) C(13) C(14) -175.5(5) ? . . . . C(12) C(13) C(14) C(15) -173.1(5) ? . . . . C(13) C(14) C(15) C(16) -177.4(5) ? . . . . C(14) C(15) C(16) C(17) -178.8(5) ? . . . . C(15) C(16) C(17) C(18) -177.5(5) ? . . . . C(16) C(17) C(18) C(19) 179.4(5) ? . . . . C(17) C(18) C(19) C(20) 179.9(4) ? . . . . C(18) C(19) C(20) C(21) 178.7(6) ? . . . . C(19) C(20) C(21) C(22) 179.8(5) ? . . . . O(2) C(23) C(24) C(25) -178.4(7) ? . . . . C(23) C(24) C(25) C(26) -179.5(7) ? . . . . C(24) C(25) C(26) C(27) -178.9(7) ? . . . . C(25) C(26) C(27) C(28) 179.9(6) ? . . . . C(26) C(27) C(28) C(29) -179.3(7) ? . . . . C(27) C(28) C(29) C(30) -180.0(7) ? . . . . C(28) C(29) C(30) C(31) 179.0(8) ? . . . . C(29) C(30) C(31) C(32) -178.2(8) ? . . . . C(30) C(31) C(32) C(33) 174.2(8) ? . . . . C(31) C(32) C(33) C(34) 177.8(9) ? . . . . O(3) C(35) C(36) C(37) 74.6(7) ? . . . . C(35) C(36) C(37) C(38) 75.8(10) ? . . . . C(36) C(37) C(38) C(39) 168.8(8) ? . . . . C(37) C(38) C(39) C(40) -176.5(8) ? . . . . C(38) C(39) C(40) C(41) 176.5(8) ? . . . . C(39) C(40) C(41) C(42) -179.2(8) ? . . . . C(40) C(41) C(42) C(43) 179.2(7) ? . . . . C(41) C(42) C(43) C(44) 179.9(6) ? . . . . C(42) C(43) C(44) C(45) 179.4(8) ? . . . . C(43) C(44) C(45) C(46) 179.4(9) ? . . . . N(2) C(47) C(48) C(49) 64.2(9) ? . . . . N(2) C(47) C(48) C(53) -116.9(7) ? . . . . C(47) C(48) C(49) C(50) 177.6(6) ? . . . . C(47) C(48) C(53) C(52) -177.3(6) ? . . . . C(49) C(48) C(53) C(52) 1.6(10) ? . . . . C(53) C(48) C(49) C(50) -1.3(10) ? . . . . C(48) C(49) C(50) O(4) -178.4(6) ? . . . . C(48) C(49) C(50) C(51) 2.1(10) ? . . . . O(4) C(50) C(51) O(5) -1.3(9) ? . . . . O(4) C(50) C(51) C(52) 177.3(6) ? . . . . C(49) C(50) C(51) O(5) 178.2(6) ? . . . . C(49) C(50) C(51) C(52) -3.2(10) ? . . . . O(5) C(51) C(52) O(6) -1.4(9) ? . . . . O(5) C(51) C(52) C(53) -177.9(6) ? . . . . C(50) C(51) C(52) O(6) -179.9(4) ? . . . . C(50) C(51) C(52) C(53) 3.5(10) ? . . . . O(6) C(52) C(53) C(48) -178.9(6) ? . . . . C(51) C(52) C(53) C(48) -2.7(10) ? . . . . O(4) C(54) C(55) C(56) -67.9(9) ? . . . . C(54) C(55) C(56) C(57) 166.9(8) ? . . . . C(55) C(56) C(57) C(58) 175.8(8) ? . . . . C(56) C(57) C(58) C(59) 175.3(8) ? . . . . C(57) C(58) C(59) C(60) 176.4(8) ? . . . . C(58) C(59) C(60) C(61) -179.8(6) ? . . . . C(59) C(60) C(61) C(62) 178.0(8) ? . . . . C(60) C(61) C(62) C(63) 179.8(6) ? . . . . C(61) C(62) C(63) C(64) 177.6(9) ? . . . . C(62) C(63) C(64) C(65) 179.7(7) ? . . . . O(5) C(66) C(67) C(68) -179.8(6) ? . . . . C(66) C(67) C(68) C(69) -178.8(7) ? . . . . C(67) C(68) C(69) C(70) -178.9(7) ? . . . . C(68) C(69) C(70) C(71) -179.7(8) ? . . . . C(69) C(70) C(71) C(72) -179.1(8) ? . . . . C(70) C(71) C(72) C(73) 179.6(8) ? . . . . C(71) C(72) C(73) C(74) 179.8(6) ? . . . . C(72) C(73) C(74) C(75) 178.9(8) ? . . . . C(73) C(74) C(75) C(76) 179.4(9) ? . . . . C(74) C(75) C(76) C(77) 179.9(8) ? . . . . O(6) C(78) C(79) C(80) 57.1(7) ? . . . . C(78) C(79) C(80) C(81) -89.5(9) ? . . . . C(79) C(80) C(81) C(82) 177.8(8) ? . . . . C(80) C(81) C(82) C(83) 176.9(8) ? . . . . C(81) C(82) C(83) C(84) 178.6(8) ? . . . . C(82) C(83) C(84) C(85) -179.8(6) ? . . . . C(83) C(84) C(85) C(86) 178.3(8) ? . . . . C(84) C(85) C(86) C(87) 179.7(8) ? . . . . C(85) C(86) C(87) C(88) 178.7(8) ? . . . . C(86) C(87) C(88) C(89) -179.7(8) ? . . . . Rh(1) C(90) C(91) C(92) -105.0(8) ? . . . . Rh(1) C(90) C(97) C(96) 31.2(6) ? . . . . C(91) C(90) C(97) C(96) -49.9(11) ? . . . . C(97) C(90) C(91) Rh(1) 101.9(9) ? . . . . C(97) C(90) C(91) C(92) -3.1(14) ? . . . . Rh(1) C(91) C(92) C(93) 13.8(8) ? . . . . C(90) C(91) C(92) C(93) 95.6(10) ? . . . . C(91) C(92) C(93) C(94) -33.8(9) ? . . . . C(92) C(93) C(94) Rh(1) 38.4(8) ? . . . . C(92) C(93) C(94) C(95) -43.9(9) ? . . . . Rh(1) C(94) C(95) C(96) -106.9(6) ? . . . . C(93) C(94) C(95) Rh(1) 103.0(6) ? . . . . C(93) C(94) C(95) C(96) -3.9(10) ? . . . . Rh(1) C(95) C(96) C(97) 7.5(7) ? . . . . C(94) C(95) C(96) C(97) 89.6(8) ? . . . . C(95) C(96) C(97) C(90) -26.0(8) ? . . . . #============================================================================== data_5d _database_code_depnum_ccdc_archive 'CCDC 662978' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C31 H40 Cl N2 O6 Rh ' _chemical_formula_moiety 'C31 H40 Cl N2 O6 Rh ' _chemical_formula_weight 675.03 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.9534(4) _cell_length_b 22.3490(9) _cell_length_c 13.4724(6) _cell_angle_alpha 90.0000 _cell_angle_beta 96.826(3) _cell_angle_gamma 90.0000 _cell_volume 2975.7(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8159 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 153.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1400.00 _exptl_absorpt_coefficient_mu 0.709 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.891 _exptl_absorpt_correction_T_max 0.958 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 22286 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6767 _reflns_number_gt 5272 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1150 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6767 _refine_ls_number_parameters 410 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0006Fo^2^ + 0.6100\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.65 _refine_diff_density_min -0.82 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 1.19403(2) 0.636530(10) 0.29821(2) 0.01688(7) Uani 1.00 1 d . . . Cl(1) Cl 1.04854(8) 0.63825(4) 0.14333(6) 0.0225(2) Uani 1.00 1 d . . . O(1) O 0.8076(2) 0.93699(10) 0.30339(18) 0.0270(6) Uani 1.00 1 d . . . O(2) O 0.6656(2) 0.88751(11) 0.14235(17) 0.0245(6) Uani 1.00 1 d . . . O(3) O 0.6757(2) 0.76979(10) 0.10689(16) 0.0227(6) Uani 1.00 1 d . . . O(4) O 0.7864(2) 0.33033(10) 0.26385(17) 0.0247(6) Uani 1.00 1 d . . . O(5) O 0.6219(2) 0.38183(10) 0.11673(17) 0.0231(6) Uani 1.00 1 d . . . O(6) O 0.6323(2) 0.49818(10) 0.07952(18) 0.0285(6) Uani 1.00 1 d . . . N(1) N 0.9609(2) 0.67763(12) 0.41397(19) 0.0174(6) Uani 1.00 1 d . . . N(2) N 0.9579(2) 0.58327(12) 0.38780(19) 0.0173(6) Uani 1.00 1 d . . . C(1) C 1.0277(3) 0.63344(14) 0.3713(2) 0.0180(7) Uani 1.00 1 d . . . C(2) C 0.8506(3) 0.65507(15) 0.4565(2) 0.0209(8) Uani 1.00 1 d . . . C(3) C 0.8496(3) 0.59590(15) 0.4404(2) 0.0196(7) Uani 1.00 1 d . . . C(4) C 0.9984(3) 0.74113(14) 0.4126(2) 0.0207(8) Uani 1.00 1 d . . . C(5) C 1.0003(3) 0.52355(14) 0.3589(2) 0.0204(8) Uani 1.00 1 d . . . C(6) C 0.9030(3) 0.77835(14) 0.3430(2) 0.0186(7) Uani 1.00 1 d . . . C(7) C 0.8975(3) 0.83954(15) 0.3610(2) 0.0204(8) Uani 1.00 1 d . . . C(8) C 0.8188(3) 0.87652(14) 0.2939(2) 0.0211(8) Uani 1.00 1 d . . . C(9) C 0.7440(3) 0.85153(14) 0.2095(2) 0.0205(8) Uani 1.00 1 d . . . C(10) C 0.7503(3) 0.79013(15) 0.1925(2) 0.0195(8) Uani 1.00 1 d . . . C(11) C 0.8300(3) 0.75365(15) 0.2598(2) 0.0209(8) Uani 1.00 1 d . . . C(12) C 0.8905(3) 0.48785(14) 0.2987(2) 0.0186(7) Uani 1.00 1 d . . . C(13) C 0.8861(3) 0.42662(14) 0.3165(2) 0.0204(8) Uani 1.00 1 d . . . C(14) C 0.7982(3) 0.39119(14) 0.2550(2) 0.0207(8) Uani 1.00 1 d . . . C(15) C 0.7128(3) 0.41645(15) 0.1763(2) 0.0196(7) Uani 1.00 1 d . . . C(16) C 0.7176(3) 0.47844(15) 0.1599(2) 0.0206(8) Uani 1.00 1 d . . . C(17) C 0.8055(3) 0.51413(15) 0.2212(2) 0.0206(8) Uani 1.00 1 d . . . C(18) C 0.8950(3) 0.96487(16) 0.3824(2) 0.0295(9) Uani 1.00 1 d . . . C(19) C 0.5293(3) 0.89279(18) 0.1674(2) 0.0330(10) Uani 1.00 1 d . . . C(20) C 0.6912(3) 0.70827(15) 0.0822(2) 0.0283(9) Uani 1.00 1 d . . . C(21) C 0.8774(3) 0.30248(15) 0.3403(2) 0.0245(8) Uani 1.00 1 d . . . C(22) C 0.6843(3) 0.34947(18) 0.0431(2) 0.0333(10) Uani 1.00 1 d . . . C(23) C 0.6292(3) 0.56089(15) 0.0610(2) 0.0279(9) Uani 1.00 1 d . . . C(24) C 1.3706(3) 0.60737(17) 0.2252(2) 0.0267(9) Uani 1.00 1 d . . . C(25) C 1.3670(3) 0.66878(16) 0.2253(2) 0.0241(8) Uani 1.00 1 d . . . C(26) C 1.4501(3) 0.70967(18) 0.2973(2) 0.0348(10) Uani 1.00 1 d . . . C(27) C 1.4549(3) 0.68940(18) 0.4063(2) 0.0313(9) Uani 1.00 1 d . . . C(28) C 1.3259(3) 0.65859(17) 0.4282(2) 0.0252(8) Uani 1.00 1 d . . . C(29) C 1.3059(3) 0.59667(16) 0.4231(2) 0.0240(8) Uani 1.00 1 d . . . C(30) C 1.4035(3) 0.55145(18) 0.3891(2) 0.0327(10) Uani 1.00 1 d . . . C(31) C 1.4666(3) 0.57010(18) 0.2959(2) 0.0351(10) Uani 1.00 1 d . . . H(1) H 0.7921 0.6785 0.4903 0.025 Uiso 1.00 1 c R . . H(2) H 0.7894 0.5662 0.4527 0.023 Uiso 1.00 1 c R . . H(3) H 1.0935 0.7424 0.3914 0.024 Uiso 1.00 1 c R . . H(4) H 1.0051 0.7586 0.4812 0.024 Uiso 1.00 1 c R . . H(5) H 1.0767 0.5305 0.3205 0.024 Uiso 1.00 1 c R . . H(6) H 1.0366 0.5014 0.4220 0.024 Uiso 1.00 1 c R . . H(7) H 0.9453 0.8565 0.4213 0.024 Uiso 1.00 1 c R . . H(8) H 0.8347 0.7122 0.2451 0.025 Uiso 1.00 1 c R . . H(9) H 0.9446 0.4110 0.3722 0.024 Uiso 1.00 1 c R . . H(10) H 0.8201 0.5553 0.2075 0.025 Uiso 1.00 1 c R . . H(11) H 0.9954 0.9547 0.3788 0.036 Uiso 1.00 1 c R . . H(12) H 0.8807 1.0086 0.3723 0.036 Uiso 1.00 1 c R . . H(13) H 0.8730 0.9531 0.4507 0.036 Uiso 1.00 1 c R . . H(14) H 0.4827 0.8551 0.1654 0.040 Uiso 1.00 1 c R . . H(15) H 0.4806 0.9238 0.1150 0.040 Uiso 1.00 1 c R . . H(16) H 0.6393 0.7038 0.0114 0.033 Uiso 1.00 1 c R . . H(17) H 0.7909 0.6983 0.0787 0.033 Uiso 1.00 1 c R . . H(18) H 0.5963 0.5806 0.1185 0.033 Uiso 1.00 1 c R . . H(19) H 1.4149 0.7526 0.2910 0.042 Uiso 1.00 1 c R . . H(20) H 0.8605 0.2586 0.3327 0.029 Uiso 1.00 1 c R . . H(21) H 0.8527 0.3167 0.4064 0.029 Uiso 1.00 1 c R . . H(22) H 1.3259 0.6879 0.1643 0.030 Uiso 1.00 1 c R . . H(23) H 1.3333 0.5869 0.1684 0.033 Uiso 1.00 1 c R . . H(24) H 1.4714 0.5394 0.4462 0.039 Uiso 1.00 1 c R . . H(25) H 1.2459 0.5802 0.4664 0.028 Uiso 1.00 1 c R . . H(26) H 0.5308 0.9077 0.2284 0.040 Uiso 1.00 1 c R . . H(27) H 0.6561 0.6836 0.1315 0.033 Uiso 1.00 1 c R . . H(28) H 0.7227 0.5763 0.0502 0.033 Uiso 1.00 1 c R . . H(29) H 0.5719 0.5664 0.0039 0.033 Uiso 1.00 1 c R . . H(30) H 0.7383 0.3779 0.0078 0.040 Uiso 1.00 1 c R . . H(31) H 0.7397 0.3171 0.0731 0.040 Uiso 1.00 1 c R . . H(32) H 1.5403 0.7129 0.2762 0.042 Uiso 1.00 1 c R . . H(33) H 1.4719 0.7229 0.4478 0.037 Uiso 1.00 1 c R . . H(34) H 1.5406 0.6596 0.4224 0.037 Uiso 1.00 1 c R . . H(35) H 1.5558 0.5932 0.3178 0.042 Uiso 1.00 1 c R . . H(36) H 1.4948 0.5340 0.2605 0.042 Uiso 1.00 1 c R . . H(37) H 1.3554 0.5136 0.3716 0.039 Uiso 1.00 1 c R . . H(38) H 1.2733 0.6808 0.4731 0.029 Uiso 1.00 1 c R . . H(39) H 0.9683 0.3134 0.3336 0.029 Uiso 1.00 1 c R . . H(40) H 0.6109 0.3326 -0.0035 0.040 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.01392(14) 0.02076(15) 0.01561(14) 0.00100(9) 0.00025(10) 0.00081(9) Cl(1) 0.0221(4) 0.0263(4) 0.0180(3) 0.0015(3) -0.0021(3) 0.0005(3) O(1) 0.0317(13) 0.0161(12) 0.0322(13) 0.0006(10) -0.0001(10) -0.0011(10) O(2) 0.0206(12) 0.0254(12) 0.0273(12) 0.0043(9) 0.0015(9) 0.0079(10) O(3) 0.0221(11) 0.0227(12) 0.0218(12) -0.0018(9) -0.0039(9) 0.0017(9) O(4) 0.0292(13) 0.0174(11) 0.0252(12) -0.0019(10) -0.0059(10) 0.0023(9) O(5) 0.0203(11) 0.0235(12) 0.0245(12) 0.0001(9) -0.0022(9) -0.0041(9) O(6) 0.0330(14) 0.0197(12) 0.0293(13) 0.0060(10) -0.0113(10) 0.0026(10) N(1) 0.0151(12) 0.0170(13) 0.0197(13) 0.0009(10) 0.0005(10) 0.0010(10) N(2) 0.0128(12) 0.0193(13) 0.0195(13) 0.0010(10) 0.0005(10) 0.0006(10) C(1) 0.0160(15) 0.0218(16) 0.0148(15) -0.0005(12) -0.0037(11) 0.0018(12) C(2) 0.0183(16) 0.0250(17) 0.0193(16) 0.0026(13) 0.0021(12) -0.0004(13) C(3) 0.0136(14) 0.0253(17) 0.0199(15) -0.0033(12) 0.0016(12) 0.0026(13) C(4) 0.0200(16) 0.0164(15) 0.0239(16) -0.0010(12) -0.0041(12) -0.0004(12) C(5) 0.0181(15) 0.0168(15) 0.0254(17) 0.0011(12) -0.0016(13) -0.0012(13) C(6) 0.0157(15) 0.0186(16) 0.0213(16) -0.0009(12) 0.0011(12) 0.0014(12) C(7) 0.0178(15) 0.0219(16) 0.0214(16) -0.0028(13) 0.0018(12) -0.0009(13) C(8) 0.0220(16) 0.0155(15) 0.0272(17) 0.0004(12) 0.0085(13) -0.0017(13) C(9) 0.0188(16) 0.0190(16) 0.0236(16) 0.0012(12) 0.0023(13) 0.0048(13) C(10) 0.0147(14) 0.0245(17) 0.0187(15) -0.0033(12) 0.0001(12) 0.0012(12) C(11) 0.0198(16) 0.0194(16) 0.0232(16) -0.0007(12) 0.0004(13) 0.0014(13) C(12) 0.0189(15) 0.0176(16) 0.0195(15) 0.0008(12) 0.0032(12) -0.0032(12) C(13) 0.0182(15) 0.0209(16) 0.0211(16) 0.0021(12) -0.0015(12) 0.0007(13) C(14) 0.0198(16) 0.0174(15) 0.0250(17) 0.0007(12) 0.0033(13) -0.0011(13) C(15) 0.0156(15) 0.0215(16) 0.0211(16) -0.0007(12) -0.0003(12) -0.0020(13) C(16) 0.0190(15) 0.0210(16) 0.0209(16) 0.0046(12) -0.0008(12) 0.0029(12) C(17) 0.0191(16) 0.0188(16) 0.0242(17) 0.0010(12) 0.0036(13) 0.0023(13) C(18) 0.036(2) 0.0221(18) 0.0317(19) -0.0050(15) 0.0076(16) -0.0032(15) C(19) 0.0221(18) 0.039(2) 0.038(2) 0.0072(16) 0.0040(15) 0.0095(17) C(20) 0.0298(19) 0.0272(19) 0.0257(18) 0.0018(15) -0.0061(14) -0.0034(14) C(21) 0.0241(17) 0.0215(17) 0.0270(17) 0.0022(13) -0.0005(14) 0.0023(14) C(22) 0.034(2) 0.037(2) 0.0279(19) 0.0035(16) 0.0009(16) -0.0077(16) C(23) 0.0279(18) 0.0233(18) 0.0308(19) 0.0061(14) -0.0039(14) 0.0059(14) C(24) 0.0207(17) 0.036(2) 0.0247(17) 0.0066(15) 0.0084(14) -0.0021(15) C(25) 0.0185(16) 0.036(2) 0.0207(16) -0.0013(14) 0.0124(13) 0.0044(14) C(26) 0.0255(19) 0.042(2) 0.037(2) -0.0092(16) 0.0058(16) 0.0021(17) C(27) 0.0205(17) 0.039(2) 0.033(2) -0.0057(15) -0.0017(14) -0.0087(16) C(28) 0.0190(16) 0.039(2) 0.0156(15) 0.0024(14) -0.0050(12) -0.0053(14) C(29) 0.0175(15) 0.0329(19) 0.0203(16) 0.0024(14) -0.0026(12) 0.0054(14) C(30) 0.0263(18) 0.037(2) 0.034(2) 0.0117(16) -0.0009(15) 0.0061(16) C(31) 0.029(2) 0.043(2) 0.034(2) 0.0148(17) 0.0062(16) 0.0045(17) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh(1) Cl(1) 2.3946(7) yes . . Rh(1) C(1) 2.026(3) yes . . Rh(1) C(24) 2.211(3) yes . . Rh(1) C(25) 2.202(3) yes . . Rh(1) C(28) 2.119(3) yes . . Rh(1) C(29) 2.102(3) yes . . O(1) C(8) 1.363(3) yes . . O(1) C(18) 1.434(4) yes . . O(2) C(9) 1.380(3) yes . . O(2) C(19) 1.441(4) yes . . O(3) C(10) 1.372(3) yes . . O(3) C(20) 1.427(4) yes . . O(4) C(14) 1.372(3) yes . . O(4) C(21) 1.431(3) yes . . O(5) C(15) 1.374(3) yes . . O(5) C(22) 1.428(4) yes . . O(6) C(16) 1.367(3) yes . . O(6) C(23) 1.423(4) yes . . N(1) C(1) 1.356(4) yes . . N(1) C(2) 1.392(4) yes . . N(1) C(4) 1.468(4) yes . . N(2) C(1) 1.351(4) yes . . N(2) C(3) 1.388(4) yes . . N(2) C(5) 1.466(4) yes . . C(2) C(3) 1.340(4) yes . . C(4) C(6) 1.504(4) yes . . C(5) C(12) 1.509(4) yes . . C(6) C(7) 1.391(4) yes . . C(6) C(11) 1.377(4) yes . . C(7) C(8) 1.395(4) yes . . C(8) C(9) 1.399(4) yes . . C(9) C(10) 1.394(4) yes . . C(10) C(11) 1.395(4) yes . . C(12) C(13) 1.391(4) yes . . C(12) C(17) 1.393(4) yes . . C(13) C(14) 1.381(4) yes . . C(14) C(15) 1.396(4) yes . . C(15) C(16) 1.404(4) yes . . C(16) C(17) 1.383(4) yes . . C(24) C(25) 1.373(5) yes . . C(24) C(31) 1.516(5) yes . . C(25) C(26) 1.506(4) yes . . C(26) C(27) 1.533(5) yes . . C(27) C(28) 1.516(5) yes . . C(28) C(29) 1.399(5) yes . . C(29) C(30) 1.511(5) yes . . C(30) C(31) 1.527(5) yes . . C(2) H(1) 0.940 no . . C(3) H(2) 0.923 no . . C(4) H(3) 1.021 no . . C(4) H(4) 0.999 no . . C(5) H(5) 0.982 no . . C(5) H(6) 1.013 no . . C(7) H(7) 0.969 no . . C(11) H(8) 0.950 no . . C(13) H(9) 0.958 no . . C(17) H(10) 0.953 no . . C(18) H(11) 1.032 no . . C(18) H(12) 0.995 no . . C(18) H(13) 1.006 no . . C(19) H(14) 0.959 no . . C(19) H(15) 1.064 no . . C(19) H(26) 0.886 no . . C(20) H(16) 1.034 no . . C(20) H(17) 1.024 no . . C(20) H(27) 0.959 no . . C(21) H(20) 0.998 no . . C(21) H(21) 1.003 no . . C(21) H(39) 0.951 no . . C(22) H(30) 0.989 no . . C(22) H(31) 0.969 no . . C(22) H(40) 0.981 no . . C(23) H(18) 0.981 no . . C(23) H(28) 1.018 no . . C(23) H(29) 0.911 no . . C(24) H(23) 0.930 no . . C(25) H(22) 0.972 no . . C(26) H(19) 1.022 no . . C(26) H(32) 0.976 no . . C(27) H(33) 0.938 no . . C(27) H(34) 1.083 no . . C(28) H(38) 0.980 no . . C(29) H(25) 0.957 no . . C(30) H(24) 0.999 no . . C(30) H(37) 0.986 no . . C(31) H(35) 1.038 no . . C(31) H(36) 0.994 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Rh(1) C(1) 88.85(8) yes . . . Cl(1) Rh(1) C(24) 92.72(8) yes . . . Cl(1) Rh(1) C(25) 91.72(8) yes . . . Cl(1) Rh(1) C(28) 165.44(10) yes . . . Cl(1) Rh(1) C(29) 155.81(9) yes . . . C(1) Rh(1) C(24) 160.86(13) yes . . . C(1) Rh(1) C(25) 162.82(12) yes . . . C(1) Rh(1) C(28) 93.88(12) yes . . . C(1) Rh(1) C(29) 88.96(12) yes . . . C(24) Rh(1) C(25) 36.25(13) yes . . . C(24) Rh(1) C(28) 89.38(12) yes . . . C(24) Rh(1) C(29) 81.83(12) yes . . . C(25) Rh(1) C(28) 81.50(12) yes . . . C(25) Rh(1) C(29) 97.36(12) yes . . . C(28) Rh(1) C(29) 38.70(13) yes . . . C(8) O(1) C(18) 116.8(2) yes . . . C(9) O(2) C(19) 111.6(2) yes . . . C(10) O(3) C(20) 116.9(2) yes . . . C(14) O(4) C(21) 116.2(2) yes . . . C(15) O(5) C(22) 112.3(2) yes . . . C(16) O(6) C(23) 117.1(2) yes . . . C(1) N(1) C(2) 111.2(2) yes . . . C(1) N(1) C(4) 124.1(2) yes . . . C(2) N(1) C(4) 124.7(2) yes . . . C(1) N(2) C(3) 111.2(2) yes . . . C(1) N(2) C(5) 122.8(2) yes . . . C(3) N(2) C(5) 125.9(2) yes . . . Rh(1) C(1) N(1) 130.7(2) yes . . . Rh(1) C(1) N(2) 125.0(2) yes . . . N(1) C(1) N(2) 104.3(2) yes . . . N(1) C(2) C(3) 106.4(2) yes . . . N(2) C(3) C(2) 107.0(2) yes . . . N(1) C(4) C(6) 113.6(2) yes . . . N(2) C(5) C(12) 114.3(2) yes . . . C(4) C(6) C(7) 118.0(2) yes . . . C(4) C(6) C(11) 121.2(2) yes . . . C(7) C(6) C(11) 120.6(2) yes . . . C(6) C(7) C(8) 120.0(2) yes . . . O(1) C(8) C(7) 124.9(2) yes . . . O(1) C(8) C(9) 115.5(2) yes . . . C(7) C(8) C(9) 119.6(2) yes . . . O(2) C(9) C(8) 120.3(2) yes . . . O(2) C(9) C(10) 119.9(2) yes . . . C(8) C(9) C(10) 119.8(2) yes . . . O(3) C(10) C(9) 115.7(2) yes . . . O(3) C(10) C(11) 124.2(2) yes . . . C(9) C(10) C(11) 120.1(2) yes . . . C(6) C(11) C(10) 120.0(3) yes . . . C(5) C(12) C(13) 117.6(2) yes . . . C(5) C(12) C(17) 121.1(2) yes . . . C(13) C(12) C(17) 121.0(2) yes . . . C(12) C(13) C(14) 119.4(2) yes . . . O(4) C(14) C(13) 124.8(2) yes . . . O(4) C(14) C(15) 114.6(2) yes . . . C(13) C(14) C(15) 120.6(2) yes . . . O(5) C(15) C(14) 121.0(2) yes . . . O(5) C(15) C(16) 119.7(2) yes . . . C(14) C(15) C(16) 119.3(2) yes . . . O(6) C(16) C(15) 114.4(2) yes . . . O(6) C(16) C(17) 125.2(2) yes . . . C(15) C(16) C(17) 120.4(2) yes . . . C(12) C(17) C(16) 119.3(3) yes . . . Rh(1) C(24) C(25) 71.5(2) yes . . . Rh(1) C(24) C(31) 111.0(2) yes . . . C(25) C(24) C(31) 124.3(3) yes . . . Rh(1) C(25) C(24) 72.3(2) yes . . . Rh(1) C(25) C(26) 108.1(2) yes . . . C(24) C(25) C(26) 126.5(3) yes . . . C(25) C(26) C(27) 112.9(3) yes . . . C(26) C(27) C(28) 113.0(2) yes . . . Rh(1) C(28) C(27) 113.6(2) yes . . . Rh(1) C(28) C(29) 70.03(18) yes . . . C(27) C(28) C(29) 124.0(3) yes . . . Rh(1) C(29) C(28) 71.27(18) yes . . . Rh(1) C(29) C(30) 109.8(2) yes . . . C(28) C(29) C(30) 125.7(3) yes . . . C(29) C(30) C(31) 114.2(3) yes . . . C(24) C(31) C(30) 112.1(3) yes . . . N(1) C(2) H(1) 124.1 no . . . C(3) C(2) H(1) 129.5 no . . . N(2) C(3) H(2) 120.4 no . . . C(2) C(3) H(2) 132.3 no . . . N(1) C(4) H(3) 106.1 no . . . N(1) C(4) H(4) 110.8 no . . . C(6) C(4) H(3) 110.4 no . . . C(6) C(4) H(4) 109.2 no . . . H(3) C(4) H(4) 106.6 no . . . N(2) C(5) H(5) 105.1 no . . . N(2) C(5) H(6) 107.8 no . . . C(12) C(5) H(5) 111.0 no . . . C(12) C(5) H(6) 110.9 no . . . H(5) C(5) H(6) 107.4 no . . . C(6) C(7) H(7) 120.4 no . . . C(8) C(7) H(7) 119.6 no . . . C(6) C(11) H(8) 121.8 no . . . C(10) C(11) H(8) 118.2 no . . . C(12) C(13) H(9) 117.6 no . . . C(14) C(13) H(9) 122.9 no . . . C(12) C(17) H(10) 117.4 no . . . C(16) C(17) H(10) 122.8 no . . . O(1) C(18) H(11) 112.0 no . . . O(1) C(18) H(12) 105.2 no . . . O(1) C(18) H(13) 112.8 no . . . H(11) C(18) H(12) 109.5 no . . . H(11) C(18) H(13) 107.6 no . . . H(12) C(18) H(13) 109.7 no . . . O(2) C(19) H(14) 112.8 no . . . O(2) C(19) H(15) 105.4 no . . . O(2) C(19) H(26) 109.6 no . . . H(14) C(19) H(15) 111.8 no . . . H(14) C(19) H(26) 108.1 no . . . H(15) C(19) H(26) 109.1 no . . . O(3) C(20) H(16) 104.6 no . . . O(3) C(20) H(17) 110.6 no . . . O(3) C(20) H(27) 109.5 no . . . H(16) C(20) H(17) 108.4 no . . . H(16) C(20) H(27) 113.5 no . . . H(17) C(20) H(27) 110.0 no . . . O(4) C(21) H(20) 105.6 no . . . O(4) C(21) H(21) 107.4 no . . . O(4) C(21) H(39) 110.4 no . . . H(20) C(21) H(21) 110.3 no . . . H(20) C(21) H(39) 113.1 no . . . H(21) C(21) H(39) 109.9 no . . . O(5) C(22) H(30) 108.3 no . . . O(5) C(22) H(31) 111.2 no . . . O(5) C(22) H(40) 106.7 no . . . H(30) C(22) H(31) 111.4 no . . . H(30) C(22) H(40) 110.2 no . . . H(31) C(22) H(40) 108.9 no . . . O(6) C(23) H(18) 107.8 no . . . O(6) C(23) H(28) 110.9 no . . . O(6) C(23) H(29) 106.2 no . . . H(18) C(23) H(28) 111.0 no . . . H(18) C(23) H(29) 111.9 no . . . H(28) C(23) H(29) 109.0 no . . . Rh(1) C(24) H(23) 104.5 no . . . C(25) C(24) H(23) 119.0 no . . . C(31) C(24) H(23) 114.0 no . . . Rh(1) C(25) H(22) 104.4 no . . . C(24) C(25) H(22) 116.6 no . . . C(26) C(25) H(22) 114.8 no . . . C(25) C(26) H(19) 111.2 no . . . C(25) C(26) H(32) 108.1 no . . . C(27) C(26) H(19) 109.1 no . . . C(27) C(26) H(32) 112.0 no . . . H(19) C(26) H(32) 103.0 no . . . C(26) C(27) H(33) 108.6 no . . . C(26) C(27) H(34) 107.9 no . . . C(28) C(27) H(33) 110.1 no . . . C(28) C(27) H(34) 110.3 no . . . H(33) C(27) H(34) 106.8 no . . . Rh(1) C(28) H(38) 107.7 no . . . C(27) C(28) H(38) 114.6 no . . . C(29) C(28) H(38) 116.6 no . . . Rh(1) C(29) H(25) 110.0 no . . . C(28) C(29) H(25) 116.6 no . . . C(30) C(29) H(25) 113.4 no . . . C(29) C(30) H(24) 110.3 no . . . C(29) C(30) H(37) 109.5 no . . . C(31) C(30) H(24) 113.6 no . . . C(31) C(30) H(37) 105.9 no . . . H(24) C(30) H(37) 102.6 no . . . C(24) C(31) H(35) 111.1 no . . . C(24) C(31) H(36) 109.7 no . . . C(30) C(31) H(35) 108.8 no . . . C(30) C(31) H(36) 109.9 no . . . H(35) C(31) H(36) 105.0 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Rh(1) C(1) N(1) -97.1(2) ? . . . . Cl(1) Rh(1) C(1) N(2) 82.9(2) ? . . . . Cl(1) Rh(1) C(24) C(25) 89.19(18) ? . . . . Cl(1) Rh(1) C(24) C(31) -150.3(2) ? . . . . Cl(1) Rh(1) C(25) C(24) -92.26(18) ? . . . . Cl(1) Rh(1) C(25) C(26) 144.2(2) ? . . . . Cl(1) Rh(1) C(28) C(27) -56.8(5) ? . . . . Cl(1) Rh(1) C(28) C(29) -176.1(2) ? . . . . Cl(1) Rh(1) C(29) C(28) 177.62(18) ? . . . . Cl(1) Rh(1) C(29) C(30) 55.4(3) ? . . . . C(1) Rh(1) C(24) C(25) -176.5(3) ? . . . . C(1) Rh(1) C(24) C(31) -56.0(4) ? . . . . C(24) Rh(1) C(1) N(1) 167.9(2) ? . . . . C(24) Rh(1) C(1) N(2) -12.1(5) ? . . . . C(1) Rh(1) C(25) C(24) 176.1(3) ? . . . . C(1) Rh(1) C(25) C(26) 52.6(5) ? . . . . C(25) Rh(1) C(1) N(1) -5.1(5) ? . . . . C(25) Rh(1) C(1) N(2) 174.9(3) ? . . . . C(1) Rh(1) C(28) C(27) -157.2(2) ? . . . . C(1) Rh(1) C(28) C(29) 83.5(2) ? . . . . C(28) Rh(1) C(1) N(1) 68.5(2) ? . . . . C(28) Rh(1) C(1) N(2) -111.5(2) ? . . . . C(1) Rh(1) C(29) C(28) -97.5(2) ? . . . . C(1) Rh(1) C(29) C(30) 140.3(2) ? . . . . C(29) Rh(1) C(1) N(1) 107.0(2) ? . . . . C(29) Rh(1) C(1) N(2) -73.0(2) ? . . . . C(24) Rh(1) C(25) C(26) -123.5(3) ? . . . . C(25) Rh(1) C(24) C(31) 120.5(3) ? . . . . C(24) Rh(1) C(28) C(27) 41.7(2) ? . . . . C(24) Rh(1) C(28) C(29) -77.7(2) ? . . . . C(28) Rh(1) C(24) C(25) -76.4(2) ? . . . . C(28) Rh(1) C(24) C(31) 44.1(2) ? . . . . C(24) Rh(1) C(29) C(28) 99.3(2) ? . . . . C(24) Rh(1) C(29) C(30) -22.9(2) ? . . . . C(29) Rh(1) C(24) C(25) -114.5(2) ? . . . . C(29) Rh(1) C(24) C(31) 6.0(2) ? . . . . C(25) Rh(1) C(28) C(27) 6.2(2) ? . . . . C(25) Rh(1) C(28) C(29) -113.2(2) ? . . . . C(28) Rh(1) C(25) C(24) 100.7(2) ? . . . . C(28) Rh(1) C(25) C(26) -22.8(2) ? . . . . C(25) Rh(1) C(29) C(28) 66.4(2) ? . . . . C(25) Rh(1) C(29) C(30) -55.8(2) ? . . . . C(29) Rh(1) C(25) C(24) 65.3(2) ? . . . . C(29) Rh(1) C(25) C(26) -58.3(2) ? . . . . C(28) Rh(1) C(29) C(30) -122.2(3) ? . . . . C(29) Rh(1) C(28) C(27) 119.4(3) ? . . . . C(18) O(1) C(8) C(7) 7.2(5) ? . . . . C(18) O(1) C(8) C(9) -172.9(3) ? . . . . C(19) O(2) C(9) C(8) -91.2(3) ? . . . . C(19) O(2) C(9) C(10) 89.8(3) ? . . . . C(20) O(3) C(10) C(9) 173.7(2) ? . . . . C(20) O(3) C(10) C(11) -5.6(4) ? . . . . C(21) O(4) C(14) C(13) -2.9(4) ? . . . . C(21) O(4) C(14) C(15) 176.7(2) ? . . . . C(22) O(5) C(15) C(14) -79.2(3) ? . . . . C(22) O(5) C(15) C(16) 102.7(3) ? . . . . C(23) O(6) C(16) C(15) 178.0(2) ? . . . . C(23) O(6) C(16) C(17) -3.4(4) ? . . . . C(1) N(1) C(2) C(3) 0.4(3) ? . . . . C(2) N(1) C(1) Rh(1) 179.97(18) ? . . . . C(2) N(1) C(1) N(2) -0.0(2) ? . . . . C(1) N(1) C(4) C(6) 106.9(3) ? . . . . C(4) N(1) C(1) Rh(1) 1.6(4) ? . . . . C(4) N(1) C(1) N(2) -178.4(2) ? . . . . C(2) N(1) C(4) C(6) -71.2(3) ? . . . . C(4) N(1) C(2) C(3) 178.7(2) ? . . . . C(1) N(2) C(3) C(2) 0.5(3) ? . . . . C(3) N(2) C(1) Rh(1) 179.7(2) ? . . . . C(3) N(2) C(1) N(1) -0.3(3) ? . . . . C(1) N(2) C(5) C(12) -128.9(3) ? . . . . C(5) N(2) C(1) Rh(1) 3.7(3) ? . . . . C(5) N(2) C(1) N(1) -176.3(2) ? . . . . C(3) N(2) C(5) C(12) 55.7(3) ? . . . . C(5) N(2) C(3) C(2) 176.4(2) ? . . . . N(1) C(2) C(3) N(2) -0.5(3) ? . . . . N(1) C(4) C(6) C(7) 157.0(2) ? . . . . N(1) C(4) C(6) C(11) -27.5(4) ? . . . . N(2) C(5) C(12) C(13) -142.8(3) ? . . . . N(2) C(5) C(12) C(17) 43.6(4) ? . . . . C(4) C(6) C(7) C(8) 174.7(3) ? . . . . C(4) C(6) C(11) C(10) -175.0(3) ? . . . . C(7) C(6) C(11) C(10) 0.3(5) ? . . . . C(11) C(6) C(7) C(8) -0.7(5) ? . . . . C(6) C(7) C(8) O(1) -179.1(3) ? . . . . C(6) C(7) C(8) C(9) 1.1(5) ? . . . . O(1) C(8) C(9) O(2) 0.1(3) ? . . . . O(1) C(8) C(9) C(10) 179.1(3) ? . . . . C(7) C(8) C(9) O(2) 180.0(3) ? . . . . C(7) C(8) C(9) C(10) -1.0(5) ? . . . . O(2) C(9) C(10) O(3) 0.2(4) ? . . . . O(2) C(9) C(10) C(11) 179.6(3) ? . . . . C(8) C(9) C(10) O(3) -178.7(3) ? . . . . C(8) C(9) C(10) C(11) 0.6(5) ? . . . . O(3) C(10) C(11) C(6) 179.0(3) ? . . . . C(9) C(10) C(11) C(6) -0.3(5) ? . . . . C(5) C(12) C(13) C(14) -172.2(3) ? . . . . C(5) C(12) C(17) C(16) 172.0(3) ? . . . . C(13) C(12) C(17) C(16) -1.4(5) ? . . . . C(17) C(12) C(13) C(14) 1.4(5) ? . . . . C(12) C(13) C(14) O(4) 178.8(3) ? . . . . C(12) C(13) C(14) C(15) -0.8(5) ? . . . . O(4) C(14) C(15) O(5) 2.5(4) ? . . . . O(4) C(14) C(15) C(16) -179.4(2) ? . . . . C(13) C(14) C(15) O(5) -177.9(3) ? . . . . C(13) C(14) C(15) C(16) 0.2(4) ? . . . . O(5) C(15) C(16) O(6) -3.4(4) ? . . . . O(5) C(15) C(16) C(17) 177.9(3) ? . . . . C(14) C(15) C(16) O(6) 178.5(3) ? . . . . C(14) C(15) C(16) C(17) -0.2(4) ? . . . . O(6) C(16) C(17) C(12) -177.7(3) ? . . . . C(15) C(16) C(17) C(12) 0.8(5) ? . . . . Rh(1) C(24) C(25) C(26) 99.7(3) ? . . . . Rh(1) C(24) C(31) C(30) 12.1(3) ? . . . . C(25) C(24) C(31) C(30) 93.5(4) ? . . . . C(31) C(24) C(25) Rh(1) -103.2(3) ? . . . . C(31) C(24) C(25) C(26) -3.5(5) ? . . . . Rh(1) C(25) C(26) C(27) 36.0(3) ? . . . . C(24) C(25) C(26) C(27) -44.9(5) ? . . . . C(25) C(26) C(27) C(28) -32.5(4) ? . . . . C(26) C(27) C(28) Rh(1) 11.9(4) ? . . . . C(26) C(27) C(28) C(29) 92.9(4) ? . . . . Rh(1) C(28) C(29) C(30) 101.4(3) ? . . . . C(27) C(28) C(29) Rh(1) -105.6(3) ? . . . . C(27) C(28) C(29) C(30) -4.2(5) ? . . . . Rh(1) C(29) C(30) C(31) 37.4(3) ? . . . . C(28) C(29) C(30) C(31) -43.3(4) ? . . . . C(29) C(30) C(31) C(24) -32.7(4) ? . . . . #============================================================================== # End of CIF #==============================================================================