Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Dr Takanori Nishioka' _publ_contact_author_address ; Department of Molecular Materials Science Osaka City University 3-3-138 Sugimoto Sumiyoshi-ku Osaka 558-8585 JAPAN ; _publ_contact_author_email NISHIOKA@SCI.OSAKA-CU.AC.JP _publ_section_title ; Selective oxygenation of amphiphilic thiacalix[3]pyridine Rh(I) diene complexes in both water and organic solvents ; _publ_author_name 'Takanori Nishioka' #------------------------------------------------------------------------------ data_1[(Py3S3)Rh(cod)](BPh4) _database_code_depnum_ccdc_archive 'CCDC 237066' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C47 H41 B N3 S3 Rh ' _chemical_formula_moiety '[(Py3S3)Rh(cod)](BPh4)' _chemical_formula_weight 857.76 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.254(2) _cell_length_b 14.629(2) _cell_length_c 17.330(3) _cell_angle_alpha 90 _cell_angle_beta 91.691(3) _cell_angle_gamma 90 _cell_volume 3865(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10456 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.642 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details Coppens_numerical _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_T_max 0.941 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 37799 _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 22 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8683 _reflns_number_gt 6673 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0672 _refine_ls_wR_factor_ref 0.0874 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8683 _refine_ls_number_parameters 660 _refine_ls_goodness_of_fit_ref 1.187 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0000P)^2^+6.6493P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 0.34 _refine_diff_density_min -0.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.19445(2) 0.25108(2) 0.05328(2) 0.01963(7) Uani 1.00 d . . . S(1) S 0.38973(7) 0.25332(9) 0.14765(6) 0.0413(3) Uani 1.00 d . . . S(2) S 0.08978(7) 0.05848(7) 0.13655(6) 0.0284(2) Uani 1.00 d . . . S(3) S 0.22354(7) 0.18458(7) -0.12612(5) 0.0306(2) Uani 1.00 d . . . N(1) N 0.2403(2) 0.1553(2) 0.1512(2) 0.0230(7) Uani 1.00 d . . . N(2) N 0.1549(2) 0.1111(2) 0.0007(2) 0.0197(7) Uani 1.00 d . . . N(3) N 0.3155(2) 0.2213(2) 0.0055(2) 0.0228(7) Uani 1.00 d . . . C(1) C 0.3172(3) 0.1732(3) 0.1872(2) 0.0293(9) Uani 1.00 d . . . C(2) C 0.3421(3) 0.1349(3) 0.2581(3) 0.038(1) Uani 1.00 d . . . C(3) C 0.2860(3) 0.0764(3) 0.2927(2) 0.039(1) Uani 1.00 d . . . C(4) C 0.2089(3) 0.0522(3) 0.2549(2) 0.033(1) Uani 1.00 d . . . C(5) C 0.1894(3) 0.0917(3) 0.1839(2) 0.0254(9) Uani 1.00 d . . . C(6) C 0.1216(2) 0.0404(3) 0.0399(2) 0.0237(8) Uani 1.00 d . . . C(7) C 0.1038(3) -0.0439(3) 0.0068(3) 0.0288(9) Uani 1.00 d . . . C(8) C 0.1210(3) -0.0569(3) -0.0694(3) 0.035(1) Uani 1.00 d . . . C(9) C 0.1585(3) 0.0125(3) -0.1101(2) 0.0304(9) Uani 1.00 d . . . C(10) C 0.1750(2) 0.0949(3) -0.0731(2) 0.0225(8) Uani 1.00 d . . . C(11) C 0.3213(3) 0.1986(2) -0.0694(2) 0.0264(9) Uani 1.00 d . . . C(12) C 0.4012(3) 0.1890(3) -0.1048(3) 0.033(1) Uani 1.00 d . . . C(13) C 0.4775(3) 0.1983(3) -0.0615(3) 0.039(1) Uani 1.00 d . . . C(14) C 0.4726(3) 0.2136(3) 0.0163(3) 0.037(1) Uani 1.00 d . . . C(15) C 0.3913(3) 0.2249(2) 0.0484(2) 0.0287(9) Uani 1.00 d . . . C(16) C 0.2336(3) 0.3868(3) 0.0608(3) 0.0319(10) Uani 1.00 d . . . C(17) C 0.1830(3) 0.3728(3) -0.0087(3) 0.031(1) Uani 1.00 d . . . C(18) C 0.0901(3) 0.4099(3) -0.0206(3) 0.035(1) Uani 1.00 d . . . C(19) C 0.0219(3) 0.3403(3) 0.0035(3) 0.038(1) Uani 1.00 d . . . C(20) C 0.0557(3) 0.2763(3) 0.0650(2) 0.0275(9) Uani 1.00 d . . . C(21) C 0.0985(3) 0.3031(3) 0.1322(2) 0.0306(10) Uani 1.00 d . . . C(22) C 0.1142(4) 0.4020(3) 0.1557(3) 0.041(1) Uani 1.00 d . . . C(23) C 0.2025(4) 0.4365(3) 0.1308(3) 0.046(1) Uani 1.00 d . . . C(24) C 0.3043(2) 0.8335(3) 0.1540(2) 0.0229(8) Uani 1.00 d . . . C(25) C 0.3509(3) 0.9147(3) 0.1605(2) 0.0302(10) Uani 1.00 d . . . C(26) C 0.3719(3) 0.9676(3) 0.0960(3) 0.042(1) Uani 1.00 d . . . C(27) C 0.3476(3) 0.9401(4) 0.0233(3) 0.047(1) Uani 1.00 d . . . C(28) C 0.3021(3) 0.8587(4) 0.0141(3) 0.043(1) Uani 1.00 d . . . C(29) C 0.2802(3) 0.8088(3) 0.0784(2) 0.0300(9) Uani 1.00 d . . . C(30) C 0.1740(2) 0.7401(3) 0.2143(2) 0.0216(8) Uani 1.00 d . . . C(31) C 0.1121(3) 0.8086(3) 0.1950(2) 0.0271(9) Uani 1.00 d . . . C(32) C 0.0232(3) 0.7912(3) 0.1876(2) 0.0311(10) Uani 1.00 d . . . C(33) C -0.0085(3) 0.7038(3) 0.1978(2) 0.031(1) Uani 1.00 d . . . C(34) C 0.0501(3) 0.6348(3) 0.2162(2) 0.032(1) Uani 1.00 d . . . C(35) C 0.1389(3) 0.6532(3) 0.2238(2) 0.0242(9) Uani 1.00 d . . . C(36) C 0.3392(2) 0.6742(2) 0.2276(2) 0.0211(8) Uani 1.00 d . . . C(37) C 0.3508(4) 0.6220(3) 0.2943(3) 0.044(1) Uani 1.00 d . . . C(38) C 0.3996(4) 0.5418(3) 0.2975(3) 0.051(1) Uani 1.00 d . . . C(39) C 0.4395(3) 0.5103(3) 0.2333(3) 0.040(1) Uani 1.00 d . . . C(40) C 0.4298(3) 0.5589(3) 0.1658(3) 0.037(1) Uani 1.00 d . . . C(41) C 0.3809(3) 0.6396(3) 0.1636(2) 0.0280(9) Uani 1.00 d . . . C(42) C 0.2926(2) 0.8191(2) 0.3101(2) 0.0213(8) Uani 1.00 d . . . C(43) C 0.3772(3) 0.8424(3) 0.3372(2) 0.0283(9) Uani 1.00 d . . . C(44) C 0.3934(3) 0.8867(3) 0.4066(3) 0.034(1) Uani 1.00 d . . . C(45) C 0.3247(3) 0.9097(3) 0.4529(3) 0.037(1) Uani 1.00 d . . . C(46) C 0.2406(3) 0.8875(3) 0.4298(2) 0.036(1) Uani 1.00 d . . . C(47) C 0.2249(3) 0.8428(3) 0.3592(2) 0.0258(9) Uani 1.00 d . . . B(1) B 0.2780(3) 0.7677(3) 0.2267(2) 0.0205(9) Uani 1.00 d . . . H(1) H 0.396(3) 0.151(3) 0.276(2) 0.0313(2) Uiso 1.00 d . . . H(2) H 0.299(2) 0.046(3) 0.337(2) 0.0299(1) Uiso 1.00 d . . . H(3) H 0.171(3) 0.004(3) 0.273(2) 0.0285(1) Uiso 1.00 d . . . H(4) H 0.084(2) -0.092(3) 0.039(2) 0.0237(1) Uiso 1.00 d . . . H(5) H 0.111(3) -0.113(3) -0.090(2) 0.0418(2) Uiso 1.00 d . . . H(6) H 0.177(2) 0.010(3) -0.162(2) 0.0274(1) Uiso 1.00 d . . . H(7) H 0.396(3) 0.177(3) -0.158(2) 0.0320(1) Uiso 1.00 d . . . H(8) H 0.529(3) 0.193(3) -0.086(2) 0.0313(1) Uiso 1.00 d . . . H(9) H 0.521(3) 0.218(3) 0.048(2) 0.0466(2) Uiso 1.00 d . . . H(10) H 0.293(3) 0.389(2) 0.053(2) 0.0253(1) Uiso 1.00 d . . . H(11) H 0.217(2) 0.365(2) -0.053(2) 0.0062(1) Uiso 1.00 d . . . H(12) H 0.081(3) 0.433(3) -0.074(2) 0.0355(1) Uiso 1.00 d . . . H(13) H 0.089(2) 0.460(3) 0.011(2) 0.0265(1) Uiso 1.00 d . . . H(14) H 0.000(3) 0.306(3) -0.042(3) 0.0469(2) Uiso 1.00 d . . . H(15) H -0.033(3) 0.373(3) 0.019(2) 0.0467(2) Uiso 1.00 d . . . H(16) H 0.027(3) 0.215(3) 0.062(2) 0.0402(2) Uiso 1.00 d . . . H(17) H 0.104(2) 0.261(3) 0.175(2) 0.0332(1) Uiso 1.00 d . . . H(18) H 0.112(3) 0.406(3) 0.210(3) 0.0431(2) Uiso 1.00 d . . . H(19) H 0.057(4) 0.437(4) 0.131(3) 0.0756(2) Uiso 1.00 d . . . H(20) H 0.245(3) 0.424(3) 0.173(3) 0.0520(2) Uiso 1.00 d . . . H(21) H 0.198(3) 0.503(3) 0.125(3) 0.0617(2) Uiso 1.00 d . . . H(22) H 0.369(2) 0.937(2) 0.207(2) 0.0206(1) Uiso 1.00 d . . . H(23) H 0.405(3) 1.017(3) 0.110(2) 0.0315(2) Uiso 1.00 d . . . H(24) H 0.362(3) 0.972(3) -0.020(3) 0.0509(2) Uiso 1.00 d . . . H(25) H 0.288(3) 0.838(3) -0.031(3) 0.0527(2) Uiso 1.00 d . . . H(26) H 0.246(2) 0.751(3) 0.069(2) 0.0206(1) Uiso 1.00 d . . . H(27) H 0.131(2) 0.868(3) 0.185(2) 0.0228(1) Uiso 1.00 d . . . H(28) H -0.017(3) 0.842(3) 0.175(2) 0.0279(1) Uiso 1.00 d . . . H(29) H -0.069(3) 0.690(2) 0.190(2) 0.0236(1) Uiso 1.00 d . . . H(30) H 0.029(2) 0.583(3) 0.220(2) 0.0189(1) Uiso 1.00 d . . . H(31) H 0.178(2) 0.606(2) 0.238(2) 0.0185(1) Uiso 1.00 d . . . H(32) H 0.326(3) 0.640(3) 0.337(2) 0.0398(2) Uiso 1.00 d . . . H(33) H 0.405(4) 0.510(4) 0.343(3) 0.0822(2) Uiso 1.00 d . . . H(34) H 0.475(3) 0.454(3) 0.237(2) 0.0460(2) Uiso 1.00 d . . . H(35) H 0.460(3) 0.538(3) 0.120(3) 0.0583(2) Uiso 1.00 d . . . H(36) H 0.378(2) 0.668(2) 0.117(2) 0.0230(1) Uiso 1.00 d . . . H(37) H 0.425(2) 0.824(2) 0.307(2) 0.0196(1) Uiso 1.00 d . . . H(38) H 0.448(3) 0.903(3) 0.419(2) 0.0317(1) Uiso 1.00 d . . . H(39) H 0.334(3) 0.934(3) 0.493(2) 0.0414(2) Uiso 1.00 d . . . H(40) H 0.193(3) 0.903(3) 0.460(3) 0.0477(2) Uiso 1.00 d . . . H(41) H 0.166(2) 0.826(2) 0.347(2) 0.0166(1) Uiso 1.00 d . . . 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) 0.0195(1) 0.0170(1) 0.0225(1) 0.0026(1) 0.00250(9) -0.0003(2) S(1) 0.0317(6) 0.0464(6) 0.0452(6) -0.0095(6) -0.0093(4) -0.0130(7) S(2) 0.0289(6) 0.0251(5) 0.0315(5) 0.0004(4) 0.0074(4) 0.0054(5) S(3) 0.0345(7) 0.0349(6) 0.0227(5) 0.0039(5) 0.0025(4) 0.0027(5) N(1) 0.024(2) 0.023(2) 0.022(2) 0.005(1) -0.004(1) -0.003(1) N(2) 0.014(2) 0.022(2) 0.023(2) 0.003(1) 0.000(1) -0.001(1) N(3) 0.017(2) 0.020(2) 0.032(2) -0.002(1) 0.002(1) -0.001(1) C(1) 0.034(3) 0.026(2) 0.028(2) 0.009(2) -0.005(2) -0.009(2) C(2) 0.041(3) 0.035(3) 0.037(3) 0.015(2) -0.014(2) -0.014(2) C(3) 0.064(4) 0.033(3) 0.020(2) 0.026(2) -0.006(2) 0.000(2) C(4) 0.044(3) 0.027(2) 0.028(2) 0.017(2) 0.006(2) 0.003(2) C(5) 0.033(3) 0.019(2) 0.024(2) 0.009(2) 0.002(2) -0.001(2) C(6) 0.017(2) 0.028(2) 0.027(2) 0.006(2) -0.001(2) 0.000(2) C(7) 0.024(2) 0.019(2) 0.042(2) 0.001(2) -0.003(2) 0.000(2) C(8) 0.025(3) 0.028(2) 0.051(3) 0.001(2) -0.009(2) -0.014(2) C(9) 0.028(3) 0.033(2) 0.030(2) 0.006(2) -0.005(2) -0.008(2) C(10) 0.017(2) 0.023(2) 0.027(2) 0.004(2) -0.003(2) -0.001(2) C(11) 0.028(2) 0.018(2) 0.034(2) 0.003(2) 0.006(2) 0.005(2) C(12) 0.036(3) 0.025(2) 0.040(3) 0.006(2) 0.016(2) 0.004(2) C(13) 0.023(3) 0.027(2) 0.067(3) 0.002(2) 0.014(2) 0.002(2) C(14) 0.023(3) 0.028(2) 0.061(3) 0.000(2) 0.001(2) -0.005(2) C(15) 0.020(2) 0.023(2) 0.043(2) -0.002(2) 0.002(2) -0.002(2) C(16) 0.030(3) 0.019(2) 0.047(3) -0.001(2) 0.007(2) -0.004(2) C(17) 0.039(3) 0.021(2) 0.034(2) 0.006(2) 0.018(2) 0.004(2) C(18) 0.044(3) 0.027(2) 0.035(3) 0.012(2) 0.005(2) 0.006(2) C(19) 0.028(3) 0.038(3) 0.047(3) 0.009(2) 0.001(2) 0.007(2) C(20) 0.020(2) 0.023(2) 0.040(2) 0.004(2) 0.009(2) 0.001(2) C(21) 0.034(3) 0.029(2) 0.030(2) 0.009(2) 0.015(2) 0.002(2) C(22) 0.053(3) 0.036(3) 0.035(3) 0.013(2) 0.009(2) -0.007(2) C(23) 0.055(4) 0.032(3) 0.050(3) 0.001(2) 0.001(3) -0.013(2) C(24) 0.017(2) 0.025(2) 0.027(2) 0.008(2) 0.005(2) 0.002(2) C(25) 0.036(3) 0.025(2) 0.030(2) 0.008(2) 0.012(2) 0.004(2) C(26) 0.047(3) 0.024(2) 0.055(3) 0.011(2) 0.026(2) 0.011(2) C(27) 0.050(3) 0.056(3) 0.035(3) 0.029(3) 0.022(2) 0.028(3) C(28) 0.037(3) 0.070(4) 0.023(2) 0.019(3) 0.003(2) 0.010(3) C(29) 0.022(2) 0.044(3) 0.025(2) 0.010(2) -0.001(2) 0.004(2) C(30) 0.029(2) 0.020(2) 0.016(2) 0.002(2) 0.003(1) -0.001(2) C(31) 0.028(2) 0.025(2) 0.029(2) 0.000(2) 0.003(2) 0.002(2) C(32) 0.022(3) 0.037(2) 0.034(2) 0.007(2) 0.000(2) 0.001(2) C(33) 0.019(3) 0.041(3) 0.033(2) -0.009(2) 0.006(2) -0.003(2) C(34) 0.038(3) 0.024(2) 0.033(2) -0.011(2) 0.011(2) -0.003(2) C(35) 0.029(2) 0.021(2) 0.023(2) 0.005(2) 0.005(2) 0.000(2) C(36) 0.019(2) 0.022(2) 0.022(2) 0.003(2) 0.000(1) 0.000(2) C(37) 0.063(4) 0.040(3) 0.029(2) 0.024(2) 0.010(2) 0.007(2) C(38) 0.080(4) 0.037(3) 0.035(3) 0.028(3) -0.003(3) 0.011(2) C(39) 0.042(3) 0.030(2) 0.048(3) 0.017(2) -0.008(2) -0.004(2) C(40) 0.033(3) 0.037(2) 0.040(2) 0.010(2) 0.007(2) -0.011(2) C(41) 0.029(2) 0.031(2) 0.025(2) 0.007(2) 0.000(2) -0.001(2) C(42) 0.023(2) 0.019(2) 0.021(2) 0.004(2) 0.001(2) 0.004(2) C(43) 0.031(3) 0.025(2) 0.029(2) 0.006(2) 0.001(2) 0.007(2) C(44) 0.033(3) 0.029(2) 0.040(3) -0.001(2) -0.017(2) 0.006(2) C(45) 0.058(4) 0.030(2) 0.023(2) 0.004(2) -0.005(2) -0.001(2) C(46) 0.045(3) 0.036(3) 0.028(2) 0.007(2) 0.009(2) -0.002(2) C(47) 0.027(3) 0.027(2) 0.024(2) 0.003(2) 0.004(2) 0.002(2) B(1) 0.025(2) 0.018(2) 0.018(2) 0.005(2) 0.002(2) 0.001(2) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) N(1) 2.293(3) . . yes Rh(1) N(2) 2.314(3) . . yes Rh(1) N(3) 2.092(3) . . yes Rh(1) C(16) 2.076(4) . . yes Rh(1) C(17) 2.085(4) . . yes Rh(1) C(20) 2.164(4) . . yes Rh(1) C(21) 2.170(4) . . yes S(1) C(1) 1.764(4) . . yes S(1) C(15) 1.770(4) . . yes S(2) C(5) 1.774(4) . . yes S(2) C(6) 1.777(4) . . yes S(3) C(10) 1.776(4) . . yes S(3) C(11) 1.774(4) . . yes N(1) C(1) 1.338(5) . . yes N(1) C(5) 1.348(5) . . yes N(2) C(6) 1.346(5) . . yes N(2) C(10) 1.344(5) . . yes N(3) C(11) 1.345(5) . . yes N(3) C(15) 1.356(5) . . yes C(1) C(2) 1.394(6) . . yes C(2) C(3) 1.361(7) . . yes C(3) C(4) 1.375(7) . . yes C(4) C(5) 1.384(5) . . yes C(6) C(7) 1.383(6) . . yes C(7) C(8) 1.369(6) . . yes C(8) C(9) 1.371(6) . . yes C(9) C(10) 1.385(6) . . yes C(11) C(12) 1.388(6) . . yes C(12) C(13) 1.371(7) . . yes C(13) C(14) 1.370(7) . . yes C(14) C(15) 1.385(6) . . yes C(16) C(17) 1.426(6) . . yes C(16) C(23) 1.503(7) . . yes C(17) C(18) 1.526(6) . . yes C(18) C(19) 1.523(7) . . yes C(19) C(20) 1.499(6) . . yes C(20) C(21) 1.375(6) . . yes C(21) C(22) 1.520(6) . . yes C(22) C(23) 1.514(8) . . yes C(24) C(25) 1.387(6) . . yes C(24) C(29) 1.398(5) . . yes C(24) B(1) 1.646(5) . . yes C(25) C(26) 1.403(6) . . yes C(26) C(27) 1.365(7) . . yes C(27) C(28) 1.384(8) . . yes C(28) C(29) 1.381(6) . . yes C(30) C(31) 1.409(6) . . yes C(30) C(35) 1.392(5) . . yes C(30) B(1) 1.645(6) . . yes C(31) C(32) 1.383(6) . . yes C(32) C(33) 1.380(6) . . yes C(33) C(34) 1.380(6) . . yes C(34) C(35) 1.383(6) . . yes C(36) C(37) 1.393(6) . . yes C(36) C(41) 1.391(5) . . yes C(36) B(1) 1.656(5) . . yes C(37) C(38) 1.390(7) . . yes C(38) C(39) 1.364(7) . . yes C(39) C(40) 1.372(6) . . yes C(40) C(41) 1.397(6) . . yes C(42) C(43) 1.402(6) . . yes C(42) C(47) 1.402(5) . . yes C(42) B(1) 1.638(5) . . yes C(43) C(44) 1.382(6) . . yes C(44) C(45) 1.380(7) . . yes C(45) C(46) 1.372(7) . . yes C(46) C(47) 1.401(6) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Rh(1) N(2) 79.7(1) . . . yes N(1) Rh(1) N(3) 84.9(1) . . . yes N(1) Rh(1) C(16) 117.2(1) . . . yes N(1) Rh(1) C(17) 157.2(1) . . . yes N(1) Rh(1) C(20) 108.2(1) . . . yes N(1) Rh(1) C(21) 86.8(1) . . . yes N(2) Rh(1) N(3) 83.2(1) . . . yes N(2) Rh(1) C(16) 160.4(1) . . . yes N(2) Rh(1) C(17) 122.4(1) . . . yes N(2) Rh(1) C(20) 86.8(1) . . . yes N(2) Rh(1) C(21) 112.7(1) . . . yes N(3) Rh(1) C(16) 88.2(2) . . . yes N(3) Rh(1) C(17) 92.1(1) . . . yes N(3) Rh(1) C(20) 161.8(1) . . . yes N(3) Rh(1) C(21) 160.4(1) . . . yes C(16) Rh(1) C(17) 40.1(2) . . . yes C(16) Rh(1) C(20) 96.4(2) . . . yes C(16) Rh(1) C(21) 79.8(2) . . . yes C(17) Rh(1) C(20) 80.5(2) . . . yes C(17) Rh(1) C(21) 88.7(2) . . . yes C(20) Rh(1) C(21) 37.0(2) . . . yes C(1) S(1) C(15) 104.3(2) . . . yes C(5) S(2) C(6) 102.8(2) . . . yes C(10) S(3) C(11) 98.9(2) . . . yes Rh(1) N(1) C(1) 118.0(2) . . . yes Rh(1) N(1) C(5) 124.5(2) . . . yes C(1) N(1) C(5) 116.5(3) . . . yes Rh(1) N(2) C(6) 125.4(2) . . . yes Rh(1) N(2) C(10) 117.8(2) . . . yes C(6) N(2) C(10) 116.4(3) . . . yes Rh(1) N(3) C(11) 121.1(2) . . . yes Rh(1) N(3) C(15) 121.5(2) . . . yes C(11) N(3) C(15) 117.4(3) . . . yes S(1) C(1) N(1) 120.0(3) . . . yes S(1) C(1) C(2) 116.9(3) . . . yes N(1) C(1) C(2) 123.0(4) . . . yes C(1) C(2) C(3) 118.9(4) . . . yes C(2) C(3) C(4) 119.5(4) . . . yes C(3) C(4) C(5) 118.3(4) . . . yes S(2) C(5) N(1) 119.4(3) . . . yes S(2) C(5) C(4) 117.1(3) . . . yes N(1) C(5) C(4) 123.4(4) . . . yes S(2) C(6) N(2) 118.6(3) . . . yes S(2) C(6) C(7) 117.9(3) . . . yes N(2) C(6) C(7) 123.2(3) . . . yes C(6) C(7) C(8) 118.9(4) . . . yes C(7) C(8) C(9) 119.2(4) . . . yes C(8) C(9) C(10) 118.6(4) . . . yes S(3) C(10) N(2) 118.1(3) . . . yes S(3) C(10) C(9) 118.4(3) . . . yes N(2) C(10) C(9) 123.4(3) . . . yes S(3) C(11) N(3) 119.0(3) . . . yes S(3) C(11) C(12) 118.6(3) . . . yes N(3) C(11) C(12) 122.3(4) . . . yes C(11) C(12) C(13) 119.3(4) . . . yes C(12) C(13) C(14) 119.0(4) . . . yes C(13) C(14) C(15) 119.3(4) . . . yes S(1) C(15) N(3) 120.4(3) . . . yes S(1) C(15) C(14) 117.1(3) . . . yes N(3) C(15) C(14) 122.3(4) . . . yes Rh(1) C(16) C(17) 70.3(2) . . . yes Rh(1) C(16) C(23) 114.6(3) . . . yes C(17) C(16) C(23) 125.1(4) . . . yes Rh(1) C(17) C(16) 69.7(2) . . . yes Rh(1) C(17) C(18) 115.9(3) . . . yes C(16) C(17) C(18) 122.7(4) . . . yes C(17) C(18) C(19) 111.4(4) . . . yes C(18) C(19) C(20) 112.9(4) . . . yes Rh(1) C(20) C(19) 110.9(3) . . . yes Rh(1) C(20) C(21) 71.8(2) . . . yes C(19) C(20) C(21) 124.7(4) . . . yes Rh(1) C(21) C(20) 71.2(2) . . . yes Rh(1) C(21) C(22) 113.5(3) . . . yes C(20) C(21) C(22) 124.4(4) . . . yes C(21) C(22) C(23) 112.1(4) . . . yes C(16) C(23) C(22) 111.9(4) . . . yes C(25) C(24) C(29) 114.7(3) . . . yes C(25) C(24) B(1) 125.1(3) . . . yes C(29) C(24) B(1) 120.2(3) . . . yes C(24) C(25) C(26) 122.4(4) . . . yes C(25) C(26) C(27) 120.7(4) . . . yes C(26) C(27) C(28) 118.8(4) . . . yes C(27) C(28) C(29) 119.6(4) . . . yes C(24) C(29) C(28) 123.7(4) . . . yes C(31) C(30) C(35) 114.8(3) . . . yes C(31) C(30) B(1) 119.6(3) . . . yes C(35) C(30) B(1) 125.5(3) . . . yes C(30) C(31) C(32) 122.7(4) . . . yes C(31) C(32) C(33) 120.3(4) . . . yes C(32) C(33) C(34) 118.7(4) . . . yes C(33) C(34) C(35) 120.4(4) . . . yes C(30) C(35) C(34) 123.1(4) . . . yes C(37) C(36) C(41) 114.3(4) . . . yes C(37) C(36) B(1) 121.3(3) . . . yes C(41) C(36) B(1) 124.4(3) . . . yes C(36) C(37) C(38) 123.5(4) . . . yes C(37) C(38) C(39) 120.2(4) . . . yes C(38) C(39) C(40) 118.8(4) . . . yes C(39) C(40) C(41) 120.4(4) . . . yes C(36) C(41) C(40) 122.8(4) . . . yes C(43) C(42) C(47) 115.0(3) . . . yes C(43) C(42) B(1) 120.5(3) . . . yes C(47) C(42) B(1) 124.5(3) . . . yes C(42) C(43) C(44) 123.0(4) . . . yes C(43) C(44) C(45) 120.1(4) . . . yes C(44) C(45) C(46) 119.5(4) . . . yes C(45) C(46) C(47) 119.9(4) . . . yes C(42) C(47) C(46) 122.4(4) . . . yes C(24) B(1) C(30) 107.5(3) . . . yes C(24) B(1) C(36) 109.9(3) . . . yes C(24) B(1) C(42) 112.2(3) . . . yes C(30) B(1) C(36) 109.9(3) . . . yes C(30) B(1) C(42) 109.5(3) . . . yes C(36) B(1) C(42) 108.0(3) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh(1) N(1) C(1) S(1) -12.4(4) . . . . yes Rh(1) N(1) C(1) C(2) 164.0(3) . . . . yes Rh(1) N(1) C(5) S(2) 15.6(4) . . . . yes Rh(1) N(1) C(5) C(4) -161.9(3) . . . . yes Rh(1) N(2) C(6) S(2) 9.7(4) . . . . yes Rh(1) N(2) C(6) C(7) -176.1(3) . . . . yes Rh(1) N(2) C(10) S(3) -4.0(4) . . . . yes Rh(1) N(2) C(10) C(9) 177.0(3) . . . . yes Rh(1) N(3) C(11) S(3) -5.4(4) . . . . yes Rh(1) N(3) C(11) C(12) 172.3(3) . . . . yes Rh(1) N(3) C(15) S(1) 1.2(4) . . . . yes Rh(1) N(3) C(15) C(14) -174.0(3) . . . . yes Rh(1) C(16) C(17) C(18) 108.4(4) . . . . yes Rh(1) C(16) C(23) C(22) -32.3(5) . . . . yes Rh(1) C(17) C(16) C(23) -106.8(4) . . . . yes Rh(1) C(17) C(18) C(19) -10.3(5) . . . . yes Rh(1) C(20) C(19) C(18) -32.2(4) . . . . yes Rh(1) C(20) C(21) C(22) 106.1(4) . . . . yes Rh(1) C(20) C(2021 C(21) 38.8 . . . . yes Rh(1) C(21) C(20) C(19) -103.2(4) . . . . yes Rh(1) C(21) C(22) C(23) -10.8(5) . . . . yes S(1) C(1) N(1) C(5) 178.4(3) . . . . yes S(1) C(1) C(2) C(3) 176.6(4) . . . . yes S(1) C(15) N(3) C(11) -179.5(3) . . . . yes S(1) C(15) C(14) C(13) -175.2(3) . . . . yes S(2) C(5) N(1) C(1) -175.9(3) . . . . yes S(2) C(5) C(4) C(3) 179.7(3) . . . . yes S(2) C(6) N(2) C(10) -177.6(3) . . . . yes S(2) C(6) C(7) C(8) 174.6(3) . . . . yes S(3) C(10) N(2) C(6) -177.3(3) . . . . yes S(3) C(10) C(9) C(8) 180.0(3) . . . . yes S(3) C(11) N(3) C(15) 175.3(3) . . . . yes S(3) C(11) C(12) C(13) -179.1(3) . . . . yes N(1) Rh(1) N(2) C(6) 38.4(3) . . . . yes N(1) Rh(1) N(2) C(10) -134.2(3) . . . . yes N(1) Rh(1) N(3) C(11) 133.0(3) . . . . yes N(1) Rh(1) N(3) C(15) -47.7(3) . . . . yes N(1) Rh(1) C(16) C(17) 178.7(2) . . . . yes N(1) Rh(1) C(16) C(23) -60.8(4) . . . . yes N(1) Rh(1) C(17) C(16) -2.9(5) . . . . yes N(1) Rh(1) C(17) C(18) -120.4(4) . . . . yes N(1) Rh(1) C(20) C(19) 178.8(3) . . . . yes N(1) Rh(1) C(20) C(21) 57.8(3) . . . . yes N(1) Rh(1) C(21) C(20) -126.4(2) . . . . yes N(1) Rh(1) C(21) C(22) 113.4(3) . . . . yes N(1) C(1) S(1) C(15) -45.7(4) . . . . yes N(1) C(1) C(2) C(3) 0.1(7) . . . . yes N(1) C(5) S(2) C(6) 47.0(3) . . . . yes N(1) C(5) C(4) C(3) -2.7(6) . . . . yes N(2) Rh(1) N(1) C(1) 139.0(3) . . . . yes N(2) Rh(1) N(1) C(5) -52.7(3) . . . . yes N(2) Rh(1) N(3) C(11) 52.8(3) . . . . yes N(2) Rh(1) N(3) C(15) -127.9(3) . . . . yes N(2) Rh(1) C(16) C(17) 31.4(6) . . . . yes N(2) Rh(1) C(16) C(23) 151.9(4) . . . . yes N(2) Rh(1) C(17) C(16) -168.0(2) . . . . yes N(2) Rh(1) C(17) C(18) 74.5(3) . . . . yes N(2) Rh(1) C(20) C(19) -103.1(3) . . . . yes N(2) Rh(1) C(20) C(21) 135.8(2) . . . . yes N(2) Rh(1) C(21) C(20) -49.0(3) . . . . yes N(2) Rh(1) C(21) C(22) -169.1(3) . . . . yes N(2) C(6) S(2) C(5) -61.0(3) . . . . yes N(2) C(6) C(7) C(8) 0.3(6) . . . . yes N(2) C(10) S(3) C(11) 61.9(3) . . . . yes N(2) C(10) C(9) C(8) -1.1(6) . . . . yes N(3) Rh(1) N(1) C(1) 54.9(3) . . . . yes N(3) Rh(1) N(1) C(5) -136.8(3) . . . . yes N(3) Rh(1) N(2) C(6) 124.5(3) . . . . yes N(3) Rh(1) N(2) C(10) -48.1(3) . . . . yes N(3) Rh(1) C(16) C(17) 95.4(3) . . . . yes N(3) Rh(1) C(16) C(23) -144.1(3) . . . . yes N(3) Rh(1) C(17) C(16) -84.7(3) . . . . yes N(3) Rh(1) C(17) C(18) 157.8(3) . . . . yes N(3) Rh(1) C(20) C(19) -46.4(6) . . . . yes N(3) Rh(1) C(20) C(21) -167.5(4) . . . . yes N(3) Rh(1) C(21) C(20) 168.4(3) . . . . yes N(3) Rh(1) C(21) C(22) 48.2(6) . . . . yes N(3) C(11) S(3) C(10) -59.9(3) . . . . yes N(3) C(11) C(12) C(13) 3.3(6) . . . . yes N(3) C(15) S(1) C(1) 55.5(3) . . . . yes N(3) C(15) C(14) C(13) 0.1(6) . . . . yes C(1) S(1) C(15) C(14) -129.1(3) . . . . yes C(1) N(1) Rh(1) C(16) -30.4(3) . . . . yes C(1) N(1) Rh(1) C(17) -28.3(5) . . . . yes C(1) N(1) Rh(1) C(20) -137.9(3) . . . . yes C(1) N(1) Rh(1) C(21) -107.3(3) . . . . yes C(1) N(1) C(5) C(4) 6.6(6) . . . . yes C(1) C(2) C(3) C(4) 4.0(7) . . . . yes C(2) C(1) S(1) C(15) 137.7(3) . . . . yes C(2) C(1) N(1) C(5) -5.3(6) . . . . yes C(2) C(3) C(4) C(5) -2.8(7) . . . . yes C(4) C(5) S(2) C(6) -135.3(3) . . . . yes C(5) S(2) C(6) C(7) 124.4(3) . . . . yes C(5) N(1) Rh(1) C(16) 137.9(3) . . . . yes C(5) N(1) Rh(1) C(17) 140.0(4) . . . . yes C(5) N(1) Rh(1) C(20) 30.4(3) . . . . yes C(5) N(1) Rh(1) C(21) 61.0(3) . . . . yes C(6) N(2) Rh(1) C(16) -170.8(4) . . . . yes C(6) N(2) Rh(1) C(17) -147.4(3) . . . . yes C(6) N(2) Rh(1) C(20) -70.7(3) . . . . yes C(6) N(2) Rh(1) C(21) -43.7(3) . . . . yes C(6) N(2) C(10) C(9) 3.7(5) . . . . yes C(6) C(7) C(8) C(9) 2.5(6) . . . . yes C(7) C(6) N(2) C(10) -3.4(5) . . . . yes C(7) C(8) C(9) C(10) -2.1(6) . . . . yes C(9) C(10) S(3) C(11) -119.1(3) . . . . yes C(10) S(3) C(11) C(12) 122.4(3) . . . . yes C(10) N(2) Rh(1) C(16) 16.6(6) . . . . yes C(10) N(2) Rh(1) C(17) 40.0(3) . . . . yes C(10) N(2) Rh(1) C(20) 116.7(3) . . . . yes C(10) N(2) Rh(1) C(21) 143.7(3) . . . . yes C(11) N(3) Rh(1) C(16) -109.5(3) . . . . yes C(11) N(3) Rh(1) C(17) -69.6(3) . . . . yes C(11) N(3) Rh(1) C(20) -4.3(6) . . . . yes C(11) N(3) Rh(1) C(21) -161.5(4) . . . . yes C(11) N(3) C(15) C(14) 5.3(5) . . . . yes C(11) C(12) C(13) C(14) 2.4(6) . . . . yes C(12) C(11) N(3) C(15) -7.0(5) . . . . yes C(12) C(13) C(14) C(15) -4.0(6) . . . . yes C(15) N(3) Rh(1) C(16) 69.8(3) . . . . yes C(15) N(3) Rh(1) C(17) 109.7(3) . . . . yes C(15) N(3) Rh(1) C(20) 174.9(4) . . . . yes C(15) N(3) Rh(1) C(21) 17.8(5) . . . . yes C(16) Rh(1) C(17) C(18) -117.5(4) . . . . yes C(16) Rh(1) C(20) C(19) 57.4(3) . . . . yes C(16) Rh(1) C(20) C(21) -63.6(3) . . . . yes C(16) Rh(1) C(21) C(20) 115.2(3) . . . . yes C(16) Rh(1) C(21) C(22) -4.9(3) . . . . yes C(16) C(17) Rh(1) C(20) 111.9(3) . . . . yes C(16) C(17) Rh(1) C(21) 75.7(3) . . . . yes C(16) C(17) C(18) C(19) -91.8(5) . . . . yes C(16) C(23) C(22) C(21) 27.0(6) . . . . yes C(17) Rh(1) C(16) C(23) 120.5(5) . . . . yes C(17) Rh(1) C(20) C(19) 20.5(3) . . . . yes C(17) Rh(1) C(20) C(21) -100.6(3) . . . . yes C(17) Rh(1) C(21) C(20) 75.9(3) . . . . yes C(17) Rh(1) C(21) C(22) -44.3(3) . . . . yes C(17) C(16) Rh(1) C(20) -67.0(3) . . . . yes C(17) C(16) Rh(1) C(21) -100.2(3) . . . . yes C(17) C(16) C(23) C(22) 50.2(6) . . . . yes C(17) C(18) C(19) C(20) 27.9(5) . . . . yes C(17) C(1617 Rh(1) C(20) -66.3(5) . . . . yes C(17) C(1617 Rh(1) C(21) -103.1(5) . . . . yes C(17) C(1617 C(16) C(23) -119.8 . . . . yes C(18) C(17) Rh(1) C(20) -5.5(3) . . . . yes C(18) C(17) Rh(1) C(21) -41.8(3) . . . . yes C(18) C(17) C(16) C(23) 1.6(7) . . . . yes C(18) C(19) C(20) C(21) 49.5(6) . . . . yes C(19) C(20) Rh(1) C(21) 121.1(4) . . . . yes C(19) C(20) C(21) C(22) 2.9(7) . . . . yes C(20) Rh(1) C(16) C(23) 53.5(4) . . . . yes C(20) Rh(1) C(21) C(22) -120.2(4) . . . . yes C(20) C(21) C(22) C(23) -93.4(5) . . . . yes C(20) C(2021 Rh(1) C(21) -180.0 . . . . yes C(20) C(2021 C(21) C(22) 67.5 . . . . yes C(21) Rh(1) C(16) C(23) 20.3(3) . . . . yes C(24) C(25) C(26) C(27) -0.6(7) . . . . yes C(24) C(29) C(28) C(27) -2.5(7) . . . . yes C(24) B(1) C(30) C(31) -46.8(4) . . . . yes C(24) B(1) C(30) C(35) 135.6(3) . . . . yes C(24) B(1) C(36) C(37) 159.4(4) . . . . yes C(24) B(1) C(36) C(41) -22.3(5) . . . . yes C(24) B(1) C(42) C(43) -66.4(4) . . . . yes C(24) B(1) C(42) C(47) 113.8(4) . . . . yes C(25) C(24) C(29) C(28) 1.5(6) . . . . yes C(25) C(24) B(1) C(30) 133.5(4) . . . . yes C(25) C(24) B(1) C(36) -107.0(4) . . . . yes C(25) C(24) B(1) C(42) 13.2(5) . . . . yes C(25) C(26) C(27) C(28) -0.3(8) . . . . yes C(26) C(25) C(24) C(29) 0.1(6) . . . . yes C(26) C(25) C(24) B(1) 179.6(4) . . . . yes C(26) C(27) C(28) C(29) 1.8(8) . . . . yes C(28) C(29) C(24) B(1) -178.0(4) . . . . yes C(29) C(24) B(1) C(30) -47.0(4) . . . . yes C(29) C(24) B(1) C(36) 72.5(4) . . . . yes C(29) C(24) B(1) C(42) -167.3(3) . . . . yes C(30) C(31) C(32) C(33) -1.2(6) . . . . yes C(30) C(35) C(34) C(33) 0.5(6) . . . . yes C(30) B(1) C(36) C(37) -82.6(4) . . . . yes C(30) B(1) C(36) C(41) 95.7(4) . . . . yes C(30) B(1) C(42) C(43) 174.4(3) . . . . yes C(30) B(1) C(42) C(47) -5.3(5) . . . . yes C(31) C(30) C(35) C(34) -0.9(5) . . . . yes C(31) C(30) B(1) C(36) -166.3(3) . . . . yes C(31) C(30) B(1) C(42) 75.3(4) . . . . yes C(31) C(32) C(33) C(34) 0.7(6) . . . . yes C(32) C(31) C(30) C(35) 1.3(5) . . . . yes C(32) C(31) C(30) B(1) -176.6(3) . . . . yes C(32) C(33) C(34) C(35) -0.3(6) . . . . yes C(34) C(35) C(30) B(1) 176.8(3) . . . . yes C(35) C(30) B(1) C(36) 16.1(5) . . . . yes C(35) C(30) B(1) C(42) -102.4(4) . . . . yes C(36) C(37) C(38) C(39) 0.2(8) . . . . yes C(36) C(41) C(40) C(39) -0.9(7) . . . . yes C(36) B(1) C(42) C(43) 54.8(4) . . . . yes C(36) B(1) C(42) C(47) -125.0(4) . . . . yes C(37) C(36) C(41) C(40) 0.5(6) . . . . yes C(37) C(36) B(1) C(42) 36.8(5) . . . . yes C(37) C(38) C(39) C(40) -0.5(7) . . . . yes C(38) C(37) C(36) C(41) -0.2(7) . . . . yes C(38) C(37) C(36) B(1) 178.3(4) . . . . yes C(38) C(39) C(40) C(41) 0.9(7) . . . . yes C(40) C(41) C(36) B(1) -177.9(4) . . . . yes C(41) C(36) B(1) C(42) -144.9(4) . . . . yes C(42) C(43) C(44) C(45) 0.2(6) . . . . yes C(42) C(47) C(46) C(45) 0.1(6) . . . . yes C(43) C(42) C(47) C(46) 0.7(5) . . . . yes C(43) C(44) C(45) C(46) 0.7(7) . . . . yes C(44) C(43) C(42) C(47) -0.9(6) . . . . yes C(44) C(43) C(42) B(1) 179.3(4) . . . . yes C(44) C(45) C(46) C(47) -0.9(7) . . . . yes C(46) C(47) C(42) B(1) -179.5(4) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(2) C(8) 3.386(4) . 3_555 ? S(2) C(34) 3.555(4) . 2_545 ? N(1) C(26) 3.549(6) . 1_545 ? C(1) C(26) 3.509(6) . 1_545 ? C(3) C(25) 3.458(6) . 1_545 ? C(4) C(25) 3.408(6) . 1_545 ? C(4) C(47) 3.561(6) . 1_545 ? C(6) C(7) 3.510(5) . 3_555 ? C(7) C(28) 3.342(6) . 1_545 ? C(7) C(7) 3.418(8) . 3_555 ? C(8) C(28) 3.318(6) . 1_545 ? C(13) C(27) 3.400(7) . 3_665 ? C(13) C(26) 3.408(7) . 3_665 ? C(13) C(28) 3.539(7) . 3_665 ? C(13) C(25) 3.578(6) . 3_665 ? C(14) C(44) 3.495(6) . 2_645 ? C(19) C(33) 3.547(6) . 3_565 ? C(21) C(33) 3.593(6) . 2_545 ? #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_3[(Py3S3O3)Rh(cod)](BPh4) _database_code_depnum_ccdc_archive 'CCDC 237067' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C47 H41 B N3 O3 S3 Rh ' _chemical_formula_moiety '[(Py3S3O3)Rh(cod)](BPh4)' _chemical_formula_weight 905.75 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 14.101(1) _cell_length_b 17.712(2) _cell_length_c 16.082(2) _cell_angle_alpha 90 _cell_angle_beta 93.231(2) _cell_angle_gamma 90 _cell_volume 4010.0(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15988 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description Platelet _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.500 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.629 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details Coppens_numerical _exptl_absorpt_correction_T_min 0.843 _exptl_absorpt_correction_T_max 0.959 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 40725 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_min 4.12 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 16 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9103 _reflns_number_gt 7903 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.0828 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9103 _refine_ls_number_parameters 687 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0000P)^2^+2.3578P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 0.38 _refine_diff_density_min -0.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; Rh Rh -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.21904(1) 0.04050(1) 0.67100(1) 0.01908(6) Uani 1.00 d . . . S(1) S 0.24659(5) 0.20512(3) 0.76250(4) 0.0265(1) Uani 1.00 d . . . S(2) S -0.03285(4) 0.02440(4) 0.63556(4) 0.0268(1) Uani 1.00 d . . . S(3) S 0.27577(5) -0.09456(3) 0.79238(4) 0.0250(1) Uani 1.00 d . . . O(1) O 0.2508(2) 0.2727(1) 0.8175(1) 0.0370(5) Uani 1.00 d . . . O(2) O -0.1372(1) 0.0199(1) 0.6395(1) 0.0365(5) Uani 1.00 d . . . O(3) O 0.2981(2) -0.1530(1) 0.8567(1) 0.0360(5) Uani 1.00 d . . . N(1) N 0.0971(1) 0.1218(1) 0.7037(1) 0.0224(4) Uani 1.00 d . . . N(2) N 0.1120(1) -0.0416(1) 0.7240(1) 0.0207(4) Uani 1.00 d . . . N(3) N 0.2641(1) 0.0561(1) 0.7951(1) 0.0213(4) Uani 1.00 d . . . C(1) C 0.1212(2) 0.1841(1) 0.7465(1) 0.0236(5) Uani 1.00 d . . . C(2) C 0.0573(2) 0.2349(2) 0.7764(2) 0.0299(6) Uani 1.00 d . . . C(3) C -0.0383(2) 0.2203(2) 0.7613(2) 0.0333(6) Uani 1.00 d . . . C(4) C -0.0664(2) 0.1561(2) 0.7187(2) 0.0300(6) Uani 1.00 d . . . C(5) C 0.0039(2) 0.1089(1) 0.6925(1) 0.0234(5) Uani 1.00 d . . . C(6) C 0.0170(2) -0.0398(1) 0.7140(1) 0.0237(5) Uani 1.00 d . . . C(7) C -0.0435(2) -0.0856(2) 0.7555(2) 0.0320(6) Uani 1.00 d . . . C(8) C -0.0035(2) -0.1365(2) 0.8127(2) 0.0374(7) Uani 1.00 d . . . C(9) C 0.0938(2) -0.1400(2) 0.8252(2) 0.0324(6) Uani 1.00 d . . . C(10) C 0.1474(2) -0.0919(1) 0.7796(1) 0.0234(5) Uani 1.00 d . . . C(11) C 0.2785(2) -0.0037(1) 0.8455(1) 0.0234(5) Uani 1.00 d . . . C(12) C 0.2966(2) 0.0015(2) 0.9304(2) 0.0304(6) Uani 1.00 d . . . C(13) C 0.3038(2) 0.0731(2) 0.9652(2) 0.0341(6) Uani 1.00 d . . . C(14) C 0.2918(2) 0.1358(2) 0.9148(2) 0.0296(6) Uani 1.00 d . . . C(15) C 0.2695(2) 0.1246(1) 0.8312(2) 0.0239(5) Uani 1.00 d . . . C(16) C 0.3442(2) 0.0896(2) 0.6325(2) 0.0330(6) Uani 1.00 d . . . C(17) C 0.3565(2) 0.0098(2) 0.6402(2) 0.0324(6) Uani 1.00 d . . . C(18) C 0.3603(2) -0.0432(2) 0.5659(2) 0.0431(7) Uani 1.00 d . . . C(19) C 0.2634(2) -0.0728(2) 0.5364(2) 0.0383(7) Uani 1.00 d . . . C(20) C 0.1840(2) -0.0193(2) 0.5543(1) 0.0267(5) Uani 1.00 d . . . C(21) C 0.1799(2) 0.0565(2) 0.5373(2) 0.0278(5) Uani 1.00 d . . . C(22) C 0.2552(3) 0.0981(2) 0.4923(2) 0.0427(7) Uani 1.00 d . . . C(23) C 0.3297(3) 0.1328(2) 0.5519(2) 0.0483(8) Uani 1.00 d . . . C(24) C -0.4078(2) 0.1988(1) 0.8871(1) 0.0222(5) Uani 1.00 d . . . C(25) C -0.3946(2) 0.2030(2) 0.9738(2) 0.0299(6) Uani 1.00 d . . . C(26) C -0.4515(2) 0.2461(2) 1.0229(2) 0.0323(6) Uani 1.00 d . . . C(27) C -0.5247(2) 0.2889(2) 0.9864(2) 0.0308(6) Uani 1.00 d . . . C(28) C -0.5398(2) 0.2868(2) 0.9009(2) 0.0293(6) Uani 1.00 d . . . C(29) C -0.4832(2) 0.2419(1) 0.8529(2) 0.0274(5) Uani 1.00 d . . . C(30) C -0.3902(2) 0.0602(1) 0.8207(2) 0.0262(5) Uani 1.00 d . . . C(31) C -0.4530(2) 0.0321(2) 0.8770(2) 0.0272(5) Uani 1.00 d . . . C(32) C -0.4850(2) -0.0421(2) 0.8749(2) 0.0350(6) Uani 1.00 d . . . C(33) C -0.4575(2) -0.0912(2) 0.8147(2) 0.0416(7) Uani 1.00 d . . . C(34) C -0.3969(3) -0.0654(2) 0.7563(2) 0.0446(8) Uani 1.00 d . . . C(35) C -0.3636(2) 0.0084(2) 0.7595(2) 0.0347(6) Uani 1.00 d . . . C(36) C -0.3380(2) 0.1854(1) 0.7367(2) 0.0249(5) Uani 1.00 d . . . C(37) C -0.3939(2) 0.1625(2) 0.6664(2) 0.0343(6) Uani 1.00 d . . . C(38) C -0.3902(3) 0.1974(2) 0.5892(2) 0.0427(8) Uani 1.00 d . . . C(39) C -0.3302(2) 0.2571(2) 0.5792(2) 0.0480(9) Uani 1.00 d . . . C(40) C -0.2759(2) 0.2835(2) 0.6469(2) 0.0504(9) Uani 1.00 d . . . C(41) C -0.2815(2) 0.2484(2) 0.7239(2) 0.0357(6) Uani 1.00 d . . . C(42) C -0.2337(2) 0.1349(1) 0.8737(2) 0.0264(5) Uani 1.00 d . . . C(43) C -0.1828(2) 0.0670(2) 0.8746(2) 0.0323(6) Uani 1.00 d . . . C(44) C -0.0917(2) 0.0595(2) 0.9124(2) 0.0404(7) Uani 1.00 d . . . C(45) C -0.0478(2) 0.1199(2) 0.9514(2) 0.0440(8) Uani 1.00 d . . . C(46) C -0.0947(2) 0.1880(2) 0.9522(2) 0.0401(7) Uani 1.00 d . . . C(47) C -0.1855(2) 0.1949(2) 0.9146(2) 0.0323(6) Uani 1.00 d . . . B(1) B -0.3423(2) 0.1447(2) 0.8292(2) 0.0234(5) Uani 1.00 d . . . H(1) H 0.081(2) 0.276(2) 0.804(2) 0.0360(1) Uiso 1.00 d . . . H(2) H -0.081(2) 0.255(2) 0.782(2) 0.0434(1) Uiso 1.00 d . . . H(3) H -0.131(2) 0.142(2) 0.707(2) 0.0376(1) Uiso 1.00 d . . . H(4) H -0.106(2) -0.081(2) 0.743(2) 0.0402(1) Uiso 1.00 d . . . H(5) H -0.042(2) -0.168(2) 0.841(2) 0.0475(1) Uiso 1.00 d . . . H(6) H 0.123(2) -0.171(2) 0.863(2) 0.03186(10) Uiso 1.00 d . . . H(7) H 0.304(2) -0.041(2) 0.964(2) 0.02910(9) Uiso 1.00 d . . . H(8) H 0.317(2) 0.077(2) 1.020(2) 0.0435(1) Uiso 1.00 d . . . H(9) H 0.298(2) 0.187(2) 0.931(2) 0.03380(10) Uiso 1.00 d . . . H(10) H 0.376(2) 0.118(2) 0.676(2) 0.02873(9) Uiso 1.00 d . . . H(11) H 0.393(2) -0.006(2) 0.689(2) 0.02375(9) Uiso 1.00 d . . . H(12) H 0.388(2) -0.016(2) 0.515(2) 0.0543(1) Uiso 1.00 d . . . H(13) H 0.401(2) -0.083(2) 0.584(2) 0.0520(1) Uiso 1.00 d . . . H(14) H 0.259(2) -0.083(2) 0.477(2) 0.0399(1) Uiso 1.00 d . . . H(15) H 0.249(3) -0.122(2) 0.569(2) 0.0669(1) Uiso 1.00 d . . . H(16) H 0.125(2) -0.045(2) 0.564(2) 0.02675(9) Uiso 1.00 d . . . H(17) H 0.121(2) 0.083(2) 0.538(2) 0.02521(9) Uiso 1.00 d . . . H(18) H 0.290(3) 0.063(2) 0.455(2) 0.0677(1) Uiso 1.00 d . . . H(19) H 0.226(2) 0.136(2) 0.456(2) 0.0500(1) Uiso 1.00 d . . . H(20) H 0.389(3) 0.138(2) 0.528(2) 0.0623(1) Uiso 1.00 d . . . H(21) H 0.306(3) 0.186(2) 0.570(2) 0.0712(2) Uiso 1.00 d . . . H(22) H -0.345(2) 0.176(2) 1.001(2) 0.03103(9) Uiso 1.00 d . . . H(23) H -0.440(2) 0.246(2) 1.080(2) 0.0439(1) Uiso 1.00 d . . . H(24) H -0.565(2) 0.317(2) 1.019(2) 0.03295(10) Uiso 1.00 d . . . H(25) H -0.588(2) 0.313(2) 0.875(2) 0.0394(1) Uiso 1.00 d . . . H(26) H -0.498(2) 0.240(1) 0.793(2) 0.02120(8) Uiso 1.00 d . . . H(27) H -0.475(2) 0.066(2) 0.918(2) 0.03356(10) Uiso 1.00 d . . . H(28) H -0.524(2) -0.059(2) 0.914(2) 0.0504(1) Uiso 1.00 d . . . H(29) H -0.481(2) -0.141(2) 0.814(2) 0.0479(1) Uiso 1.00 d . . . H(30) H -0.380(3) -0.097(2) 0.710(2) 0.0622(1) Uiso 1.00 d . . . H(31) H -0.321(2) 0.024(2) 0.721(2) 0.02763(9) Uiso 1.00 d . . . H(32) H -0.434(2) 0.123(2) 0.669(2) 0.0424(1) Uiso 1.00 d . . . H(33) H -0.429(3) 0.176(2) 0.543(2) 0.0559(1) Uiso 1.00 d . . . H(34) H -0.329(3) 0.280(2) 0.528(2) 0.0572(1) Uiso 1.00 d . . . H(35) H -0.239(3) 0.329(2) 0.645(2) 0.0637(1) Uiso 1.00 d . . . H(36) H -0.247(2) 0.269(2) 0.769(2) 0.03344(10) Uiso 1.00 d . . . H(37) H -0.214(2) 0.022(2) 0.849(2) 0.02814(9) Uiso 1.00 d . . . H(38) H -0.059(2) 0.012(2) 0.910(2) 0.0415(1) Uiso 1.00 d . . . H(39) H 0.013(2) 0.116(2) 0.975(2) 0.0431(1) Uiso 1.00 d . . . H(40) H -0.064(3) 0.232(2) 0.976(2) 0.0556(1) Uiso 1.00 d . . . H(41) H -0.216(2) 0.241(2) 0.916(2) 0.03342(10) Uiso 1.00 d . . . 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) 0.0217(1) 0.01657(9) 0.01886(9) 0.00079(7) 0.00066(6) 0.00118(7) S(1) 0.0299(3) 0.0164(3) 0.0325(3) -0.0001(2) -0.0044(3) 0.0002(2) S(2) 0.0235(3) 0.0331(4) 0.0232(3) 0.0001(3) -0.0032(2) -0.0008(2) S(3) 0.0334(3) 0.0167(3) 0.0242(3) 0.0047(3) -0.0050(2) 0.0013(2) O(1) 0.049(1) 0.0170(9) 0.043(1) 0.0003(8) -0.0119(9) -0.0040(8) O(2) 0.0206(10) 0.049(1) 0.039(1) -0.0028(8) -0.0063(8) -0.0037(9) O(3) 0.050(1) 0.0218(9) 0.035(1) 0.0075(8) -0.0114(9) 0.0069(8) N(1) 0.026(1) 0.021(1) 0.0199(10) 0.0042(8) -0.0009(8) 0.0031(8) N(2) 0.027(1) 0.0180(9) 0.0174(9) -0.0015(8) 0.0000(7) -0.0013(7) N(3) 0.022(1) 0.0191(10) 0.0221(10) 0.0021(8) -0.0032(8) -0.0005(7) C(1) 0.028(1) 0.020(1) 0.023(1) 0.0014(10) -0.0028(9) 0.0046(9) C(2) 0.038(2) 0.021(1) 0.031(1) 0.005(1) 0.002(1) 0.001(1) C(3) 0.034(2) 0.027(1) 0.040(2) 0.011(1) 0.011(1) 0.005(1) C(4) 0.026(1) 0.030(1) 0.034(1) 0.005(1) 0.005(1) 0.008(1) C(5) 0.027(1) 0.025(1) 0.019(1) 0.0013(10) -0.0006(9) 0.0049(9) C(6) 0.029(1) 0.021(1) 0.022(1) -0.004(1) 0.0008(9) -0.0029(9) C(7) 0.030(2) 0.029(1) 0.037(1) -0.008(1) 0.007(1) -0.005(1) C(8) 0.049(2) 0.028(1) 0.037(2) -0.012(1) 0.015(1) 0.003(1) C(9) 0.047(2) 0.024(1) 0.026(1) -0.003(1) 0.003(1) 0.006(1) C(10) 0.032(1) 0.018(1) 0.020(1) 0.000(1) -0.0012(9) -0.0005(9) C(11) 0.024(1) 0.020(1) 0.026(1) 0.0037(10) -0.0042(9) -0.0011(9) C(12) 0.037(2) 0.029(1) 0.024(1) 0.008(1) -0.005(1) 0.003(1) C(13) 0.041(2) 0.036(2) 0.025(1) 0.007(1) -0.006(1) -0.008(1) C(14) 0.033(1) 0.025(1) 0.030(1) 0.007(1) -0.005(1) -0.009(1) C(15) 0.024(1) 0.019(1) 0.029(1) 0.0021(10) -0.0029(9) -0.0009(9) C(16) 0.025(1) 0.035(2) 0.040(2) -0.010(1) 0.006(1) 0.000(1) C(17) 0.023(1) 0.037(2) 0.037(2) 0.001(1) 0.005(1) -0.003(1) C(18) 0.038(2) 0.046(2) 0.046(2) 0.011(2) 0.011(1) -0.010(1) C(19) 0.047(2) 0.034(2) 0.034(2) 0.008(1) 0.001(1) -0.008(1) C(20) 0.031(1) 0.031(1) 0.017(1) 0.000(1) -0.0001(10) -0.0032(9) C(21) 0.036(2) 0.029(1) 0.018(1) 0.003(1) 0.0024(10) 0.0014(10) C(22) 0.055(2) 0.041(2) 0.034(2) -0.008(2) 0.007(1) 0.014(1) C(23) 0.053(2) 0.049(2) 0.044(2) -0.019(2) 0.012(2) 0.011(1) C(24) 0.025(1) 0.018(1) 0.023(1) 0.0000(10) 0.0008(9) 0.0017(9) C(25) 0.035(2) 0.029(1) 0.026(1) 0.010(1) 0.001(1) 0.002(1) C(26) 0.041(2) 0.035(1) 0.021(1) 0.007(1) 0.002(1) -0.003(1) C(27) 0.034(2) 0.025(1) 0.034(1) 0.003(1) 0.008(1) -0.007(1) C(28) 0.025(1) 0.026(1) 0.036(1) 0.005(1) -0.002(1) 0.000(1) C(29) 0.030(1) 0.026(1) 0.026(1) 0.001(1) 0.002(1) 0.0003(10) C(30) 0.028(1) 0.022(1) 0.029(1) 0.0021(10) -0.0015(10) 0.0006(10) C(31) 0.026(1) 0.024(1) 0.031(1) 0.001(1) -0.001(1) 0.001(1) C(32) 0.028(1) 0.031(1) 0.045(2) -0.005(1) -0.003(1) 0.006(1) C(33) 0.044(2) 0.022(1) 0.058(2) -0.005(1) -0.005(1) -0.003(1) C(34) 0.058(2) 0.026(1) 0.049(2) 0.002(1) 0.003(2) -0.012(1) C(35) 0.042(2) 0.024(1) 0.038(2) 0.002(1) 0.010(1) -0.005(1) C(36) 0.024(1) 0.023(1) 0.028(1) 0.0081(10) 0.0053(10) 0.0009(10) C(37) 0.044(2) 0.031(1) 0.029(1) 0.005(1) 0.003(1) -0.004(1) C(38) 0.059(2) 0.043(2) 0.026(1) 0.020(2) 0.004(1) -0.004(1) C(39) 0.045(2) 0.064(2) 0.037(2) 0.023(2) 0.021(1) 0.022(2) C(40) 0.025(2) 0.060(2) 0.067(2) 0.002(2) 0.011(1) 0.033(2) C(41) 0.020(1) 0.041(2) 0.045(2) -0.001(1) -0.002(1) 0.013(1) C(42) 0.030(1) 0.028(1) 0.022(1) 0.004(1) 0.0040(10) 0.0014(10) C(43) 0.037(2) 0.027(1) 0.032(1) 0.006(1) 0.002(1) -0.002(1) C(44) 0.041(2) 0.042(2) 0.038(2) 0.021(1) -0.002(1) 0.001(1) C(45) 0.034(2) 0.060(2) 0.037(2) 0.017(2) -0.006(1) -0.003(1) C(46) 0.035(2) 0.049(2) 0.035(2) 0.001(1) -0.004(1) -0.010(1) C(47) 0.035(2) 0.028(1) 0.034(1) 0.006(1) 0.001(1) -0.006(1) B(1) 0.025(1) 0.021(1) 0.024(1) 0.004(1) 0.003(1) -0.001(1) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) N(1) 2.326(2) . . yes Rh(1) N(2) 2.294(2) . . yes Rh(1) N(3) 2.078(2) . . yes Rh(1) C(16) 2.092(3) . . yes Rh(1) C(17) 2.100(3) . . yes Rh(1) C(20) 2.188(2) . . yes Rh(1) C(21) 2.208(2) . . yes S(1) O(1) 1.487(2) . . yes S(1) C(1) 1.811(3) . . yes S(1) C(15) 1.822(2) . . yes S(2) O(2) 1.478(2) . . yes S(2) C(5) 1.814(3) . . yes S(2) C(6) 1.811(2) . . yes S(3) O(3) 1.485(2) . . yes S(3) C(10) 1.811(3) . . yes S(3) C(11) 1.821(2) . . yes N(1) C(1) 1.335(3) . . yes N(1) C(5) 1.335(3) . . yes N(2) C(6) 1.341(3) . . yes N(2) C(10) 1.338(3) . . yes N(3) C(11) 1.342(3) . . yes N(3) C(15) 1.346(3) . . yes C(1) C(2) 1.379(4) . . yes C(2) C(3) 1.380(4) . . yes C(3) C(4) 1.375(4) . . yes C(4) C(5) 1.381(4) . . yes C(6) C(7) 1.376(4) . . yes C(7) C(8) 1.385(4) . . yes C(8) C(9) 1.376(4) . . yes C(9) C(10) 1.378(4) . . yes C(11) C(12) 1.378(3) . . yes C(12) C(13) 1.387(4) . . yes C(13) C(14) 1.380(4) . . yes C(14) C(15) 1.379(4) . . yes C(16) C(17) 1.429(4) . . yes C(16) C(23) 1.510(4) . . yes C(17) C(18) 1.523(4) . . yes C(18) C(19) 1.514(4) . . yes C(19) C(20) 1.506(4) . . yes C(20) C(21) 1.372(4) . . yes C(21) C(22) 1.510(4) . . yes C(22) C(23) 1.513(5) . . yes C(24) C(25) 1.398(3) . . yes C(24) C(29) 1.397(4) . . yes C(24) B(1) 1.653(4) . . yes C(25) C(26) 1.387(4) . . yes C(26) C(27) 1.384(4) . . yes C(27) C(28) 1.380(4) . . yes C(28) C(29) 1.392(4) . . yes C(30) C(31) 1.394(4) . . yes C(30) C(35) 1.413(4) . . yes C(30) B(1) 1.643(4) . . yes C(31) C(32) 1.390(4) . . yes C(32) C(33) 1.373(4) . . yes C(33) C(34) 1.382(5) . . yes C(34) C(35) 1.389(4) . . yes C(36) C(37) 1.401(4) . . yes C(36) C(41) 1.393(4) . . yes C(36) B(1) 1.658(4) . . yes C(37) C(38) 1.390(4) . . yes C(38) C(39) 1.369(5) . . yes C(39) C(40) 1.377(5) . . yes C(40) C(41) 1.393(5) . . yes C(42) C(43) 1.400(4) . . yes C(42) C(47) 1.405(4) . . yes C(42) B(1) 1.663(4) . . yes C(43) C(44) 1.396(4) . . yes C(44) C(45) 1.370(5) . . yes C(45) C(46) 1.376(5) . . yes C(46) C(47) 1.390(4) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Rh(1) N(2) 78.34(7) . . . yes N(1) Rh(1) N(3) 83.72(7) . . . yes N(1) Rh(1) C(16) 117.19(9) . . . yes N(1) Rh(1) C(17) 156.68(10) . . . yes N(1) Rh(1) C(20) 111.09(8) . . . yes N(1) Rh(1) C(21) 89.60(9) . . . yes N(2) Rh(1) N(3) 84.20(7) . . . yes N(2) Rh(1) C(16) 163.08(9) . . . yes N(2) Rh(1) C(17) 123.97(10) . . . yes N(2) Rh(1) C(20) 83.73(8) . . . yes N(2) Rh(1) C(21) 108.06(8) . . . yes N(3) Rh(1) C(16) 90.66(10) . . . yes N(3) Rh(1) C(17) 91.40(10) . . . yes N(3) Rh(1) C(20) 158.47(9) . . . yes N(3) Rh(1) C(21) 164.62(9) . . . yes C(16) Rh(1) C(17) 39.8(1) . . . yes C(16) Rh(1) C(20) 95.8(1) . . . yes C(16) Rh(1) C(21) 80.1(1) . . . yes C(17) Rh(1) C(20) 80.7(1) . . . yes C(17) Rh(1) C(21) 89.3(1) . . . yes C(20) Rh(1) C(21) 36.36(10) . . . yes O(1) S(1) C(1) 104.8(1) . . . yes O(1) S(1) C(15) 105.7(1) . . . yes C(1) S(1) C(15) 93.6(1) . . . yes O(2) S(2) C(5) 106.2(1) . . . yes O(2) S(2) C(6) 106.5(1) . . . yes C(5) S(2) C(6) 94.4(1) . . . yes O(3) S(3) C(10) 105.6(1) . . . yes O(3) S(3) C(11) 106.9(1) . . . yes C(10) S(3) C(11) 91.4(1) . . . yes Rh(1) N(1) C(1) 117.3(2) . . . yes Rh(1) N(1) C(5) 126.7(2) . . . yes C(1) N(1) C(5) 115.6(2) . . . yes Rh(1) N(2) C(6) 127.9(2) . . . yes Rh(1) N(2) C(10) 116.2(2) . . . yes C(6) N(2) C(10) 115.4(2) . . . yes Rh(1) N(3) C(11) 120.2(2) . . . yes Rh(1) N(3) C(15) 122.7(2) . . . yes C(11) N(3) C(15) 116.6(2) . . . yes S(1) C(1) N(1) 117.5(2) . . . yes S(1) C(1) C(2) 118.0(2) . . . yes N(1) C(1) C(2) 124.5(2) . . . yes C(1) C(2) C(3) 117.9(2) . . . yes C(2) C(3) C(4) 119.5(3) . . . yes C(3) C(4) C(5) 117.5(3) . . . yes S(2) C(5) N(1) 117.4(2) . . . yes S(2) C(5) C(4) 117.6(2) . . . yes N(1) C(5) C(4) 124.9(2) . . . yes S(2) C(6) N(2) 116.4(2) . . . yes S(2) C(6) C(7) 118.8(2) . . . yes N(2) C(6) C(7) 124.7(2) . . . yes C(6) C(7) C(8) 117.8(3) . . . yes C(7) C(8) C(9) 119.4(3) . . . yes C(8) C(9) C(10) 117.9(2) . . . yes S(3) C(10) N(2) 115.2(2) . . . yes S(3) C(10) C(9) 119.9(2) . . . yes N(2) C(10) C(9) 124.8(2) . . . yes S(3) C(11) N(3) 114.5(2) . . . yes S(3) C(11) C(12) 121.5(2) . . . yes N(3) C(11) C(12) 124.0(2) . . . yes C(11) C(12) C(13) 117.9(2) . . . yes C(12) C(13) C(14) 119.6(2) . . . yes C(13) C(14) C(15) 118.0(2) . . . yes S(1) C(15) N(3) 116.2(2) . . . yes S(1) C(15) C(14) 120.1(2) . . . yes N(3) C(15) C(14) 123.7(2) . . . yes Rh(1) C(16) C(17) 70.4(2) . . . yes Rh(1) C(16) C(23) 112.9(2) . . . yes C(17) C(16) C(23) 125.9(3) . . . yes Rh(1) C(17) C(16) 69.8(2) . . . yes Rh(1) C(17) C(18) 114.7(2) . . . yes C(16) C(17) C(18) 123.5(3) . . . yes C(17) C(18) C(19) 112.8(3) . . . yes C(18) C(19) C(20) 113.0(3) . . . yes Rh(1) C(20) C(19) 109.5(2) . . . yes Rh(1) C(20) C(21) 72.7(1) . . . yes C(19) C(20) C(21) 127.0(3) . . . yes Rh(1) C(21) C(20) 71.0(1) . . . yes Rh(1) C(21) C(22) 112.6(2) . . . yes C(20) C(21) C(22) 123.3(3) . . . yes C(21) C(22) C(23) 112.1(3) . . . yes C(16) C(23) C(22) 113.2(3) . . . yes C(25) C(24) C(29) 114.8(2) . . . yes C(25) C(24) B(1) 123.0(2) . . . yes C(29) C(24) B(1) 122.1(2) . . . yes C(24) C(25) C(26) 123.2(2) . . . yes C(25) C(26) C(27) 120.1(2) . . . yes C(26) C(27) C(28) 118.5(3) . . . yes C(27) C(28) C(29) 120.5(2) . . . yes C(24) C(29) C(28) 122.8(2) . . . yes C(31) C(30) C(35) 115.1(2) . . . yes C(31) C(30) B(1) 122.9(2) . . . yes C(35) C(30) B(1) 121.8(2) . . . yes C(30) C(31) C(32) 122.7(3) . . . yes C(31) C(32) C(33) 120.8(3) . . . yes C(32) C(33) C(34) 118.7(3) . . . yes C(33) C(34) C(35) 120.4(3) . . . yes C(30) C(35) C(34) 122.4(3) . . . yes C(37) C(36) C(41) 114.4(2) . . . yes C(37) C(36) B(1) 123.5(2) . . . yes C(41) C(36) B(1) 122.1(2) . . . yes C(36) C(37) C(38) 123.0(3) . . . yes C(37) C(38) C(39) 120.2(3) . . . yes C(38) C(39) C(40) 119.3(3) . . . yes C(39) C(40) C(41) 119.6(3) . . . yes C(36) C(41) C(40) 123.4(3) . . . yes C(43) C(42) C(47) 114.3(2) . . . yes C(43) C(42) B(1) 123.5(2) . . . yes C(47) C(42) B(1) 122.2(2) . . . yes C(42) C(43) C(44) 123.0(3) . . . yes C(43) C(44) C(45) 120.4(3) . . . yes C(44) C(45) C(46) 119.0(3) . . . yes C(45) C(46) C(47) 120.3(3) . . . yes C(42) C(47) C(46) 123.1(3) . . . yes C(24) B(1) C(30) 109.6(2) . . . yes C(24) B(1) C(36) 107.6(2) . . . yes C(24) B(1) C(42) 110.4(2) . . . yes C(30) B(1) C(36) 110.9(2) . . . yes C(30) B(1) C(42) 107.8(2) . . . yes C(36) B(1) C(42) 110.6(2) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh(1) N(1) C(1) S(1) 8.0(2) . . . . yes Rh(1) N(1) C(1) C(2) -174.7(2) . . . . yes Rh(1) N(1) C(5) S(2) -7.5(3) . . . . yes Rh(1) N(1) C(5) C(4) 174.7(2) . . . . yes Rh(1) N(2) C(6) S(2) 11.7(3) . . . . yes Rh(1) N(2) C(6) C(7) -172.0(2) . . . . yes Rh(1) N(2) C(10) S(3) -8.1(2) . . . . yes Rh(1) N(2) C(10) C(9) 172.4(2) . . . . yes Rh(1) N(3) C(11) S(3) 10.2(2) . . . . yes Rh(1) N(3) C(11) C(12) -171.4(2) . . . . yes Rh(1) N(3) C(15) S(1) -6.1(3) . . . . yes Rh(1) N(3) C(15) C(14) 174.6(2) . . . . yes Rh(1) C(16) C(17) C(18) 106.9(3) . . . . yes Rh(1) C(16) C(23) C(22) -34.1(4) . . . . yes Rh(1) C(17) C(16) C(23) -104.6(3) . . . . yes Rh(1) C(17) C(18) C(19) -8.5(3) . . . . yes Rh(1) C(20) C(19) C(18) -33.7(3) . . . . yes Rh(1) C(20) C(21) C(22) 105.1(2) . . . . yes Rh(1) C(21) C(20) C(19) -101.7(3) . . . . yes Rh(1) C(21) C(22) C(23) -11.9(3) . . . . yes S(1) C(1) N(1) C(5) -179.2(2) . . . . yes S(1) C(1) C(2) C(3) 177.5(2) . . . . yes S(1) C(15) N(3) C(11) -178.4(2) . . . . yes S(1) C(15) C(14) C(13) 176.7(2) . . . . yes S(2) C(5) N(1) C(1) -179.4(2) . . . . yes S(2) C(5) C(4) C(3) -179.6(2) . . . . yes S(2) C(6) N(2) C(10) -177.1(2) . . . . yes S(2) C(6) C(7) C(8) 177.3(2) . . . . yes S(3) C(10) N(2) C(6) 179.6(2) . . . . yes S(3) C(10) C(9) C(8) -179.3(2) . . . . yes S(3) C(11) N(3) C(15) -177.3(2) . . . . yes S(3) C(11) C(12) C(13) 175.7(2) . . . . yes O(1) S(1) C(1) N(1) -175.2(2) . . . . yes O(1) S(1) C(1) C(2) 7.4(2) . . . . yes O(1) S(1) C(15) N(3) 176.5(2) . . . . yes O(1) S(1) C(15) C(14) -4.1(2) . . . . yes O(2) S(2) C(5) N(1) 174.5(2) . . . . yes O(2) S(2) C(5) C(4) -7.5(2) . . . . yes O(2) S(2) C(6) N(2) -176.7(2) . . . . yes O(2) S(2) C(6) C(7) 6.7(2) . . . . yes O(3) S(3) C(10) N(2) 179.4(2) . . . . yes O(3) S(3) C(10) C(9) -1.1(2) . . . . yes O(3) S(3) C(11) N(3) 177.0(2) . . . . yes O(3) S(3) C(11) C(12) -1.5(3) . . . . yes N(1) Rh(1) N(2) C(6) 37.9(2) . . . . yes N(1) Rh(1) N(2) C(10) -133.3(2) . . . . yes N(1) Rh(1) N(3) C(11) 125.2(2) . . . . yes N(1) Rh(1) N(3) C(15) -46.8(2) . . . . yes N(1) Rh(1) C(16) C(17) 174.7(1) . . . . yes N(1) Rh(1) C(16) C(23) -63.6(2) . . . . yes N(1) Rh(1) C(17) C(16) -12.0(3) . . . . yes N(1) Rh(1) C(17) C(18) -130.5(2) . . . . yes N(1) Rh(1) C(20) C(19) -178.5(2) . . . . yes N(1) Rh(1) C(20) C(21) 57.6(2) . . . . yes N(1) Rh(1) C(21) C(20) -128.0(2) . . . . yes N(1) Rh(1) C(21) C(22) 112.9(2) . . . . yes N(1) C(1) S(1) C(15) -67.9(2) . . . . yes N(1) C(1) C(2) C(3) 0.3(4) . . . . yes N(1) C(5) S(2) C(6) 65.9(2) . . . . yes N(1) C(5) C(4) C(3) -1.8(4) . . . . yes N(2) Rh(1) N(1) C(1) 131.7(2) . . . . yes N(2) Rh(1) N(1) C(5) -40.2(2) . . . . yes N(2) Rh(1) N(3) C(11) 46.4(2) . . . . yes N(2) Rh(1) N(3) C(15) -125.7(2) . . . . yes N(2) Rh(1) C(16) C(17) 19.4(4) . . . . yes N(2) Rh(1) C(16) C(23) 141.1(3) . . . . yes N(2) Rh(1) C(17) C(16) -173.3(1) . . . . yes N(2) Rh(1) C(17) C(18) 68.2(2) . . . . yes N(2) Rh(1) C(20) C(19) -103.6(2) . . . . yes N(2) Rh(1) C(20) C(21) 132.5(2) . . . . yes N(2) Rh(1) C(21) C(20) -50.4(2) . . . . yes N(2) Rh(1) C(21) C(22) -169.5(2) . . . . yes N(2) C(6) S(2) C(5) -68.3(2) . . . . yes N(2) C(6) C(7) C(8) 1.0(4) . . . . yes N(2) C(10) S(3) C(11) 71.5(2) . . . . yes N(2) C(10) C(9) C(8) 0.2(4) . . . . yes N(3) Rh(1) N(1) C(1) 46.3(2) . . . . yes N(3) Rh(1) N(1) C(5) -125.5(2) . . . . yes N(3) Rh(1) N(2) C(6) 122.6(2) . . . . yes N(3) Rh(1) N(2) C(10) -48.5(2) . . . . yes N(3) Rh(1) C(16) C(17) 91.4(2) . . . . yes N(3) Rh(1) C(16) C(23) -146.9(2) . . . . yes N(3) Rh(1) C(17) C(16) -89.3(2) . . . . yes N(3) Rh(1) C(17) C(18) 152.1(2) . . . . yes N(3) Rh(1) C(20) C(19) -47.3(3) . . . . yes N(3) Rh(1) C(20) C(21) -171.3(2) . . . . yes N(3) Rh(1) C(21) C(20) 167.9(3) . . . . yes N(3) Rh(1) C(21) C(22) 48.8(5) . . . . yes N(3) C(11) S(3) C(10) -76.3(2) . . . . yes N(3) C(11) C(12) C(13) -2.5(4) . . . . yes N(3) C(15) S(1) C(1) 70.1(2) . . . . yes N(3) C(15) C(14) C(13) -4.0(4) . . . . yes C(1) S(1) C(15) C(14) -110.6(2) . . . . yes C(1) N(1) Rh(1) C(16) -41.2(2) . . . . yes C(1) N(1) Rh(1) C(17) -32.6(3) . . . . yes C(1) N(1) Rh(1) C(20) -149.8(2) . . . . yes C(1) N(1) Rh(1) C(21) -119.8(2) . . . . yes C(1) N(1) C(5) C(4) 2.8(3) . . . . yes C(1) C(2) C(3) C(4) 0.8(4) . . . . yes C(2) C(1) S(1) C(15) 114.6(2) . . . . yes C(2) C(1) N(1) C(5) -2.0(3) . . . . yes C(2) C(3) C(4) C(5) -0.1(4) . . . . yes C(4) C(5) S(2) C(6) -116.2(2) . . . . yes C(5) S(2) C(6) C(7) 115.1(2) . . . . yes C(5) N(1) Rh(1) C(16) 147.0(2) . . . . yes C(5) N(1) Rh(1) C(17) 155.6(2) . . . . yes C(5) N(1) Rh(1) C(20) 38.4(2) . . . . yes C(5) N(1) Rh(1) C(21) 68.4(2) . . . . yes C(6) N(2) Rh(1) C(16) -164.5(3) . . . . yes C(6) N(2) Rh(1) C(17) -149.6(2) . . . . yes C(6) N(2) Rh(1) C(20) -75.2(2) . . . . yes C(6) N(2) Rh(1) C(21) -47.8(2) . . . . yes C(6) N(2) C(10) C(9) 0.1(3) . . . . yes C(6) C(7) C(8) C(9) -0.7(4) . . . . yes C(7) C(6) N(2) C(10) -0.7(3) . . . . yes C(7) C(8) C(9) C(10) 0.1(4) . . . . yes C(9) C(10) S(3) C(11) -109.0(2) . . . . yes C(10) S(3) C(11) C(12) 105.3(2) . . . . yes C(10) N(2) Rh(1) C(16) 24.4(4) . . . . yes C(10) N(2) Rh(1) C(17) 39.3(2) . . . . yes C(10) N(2) Rh(1) C(20) 113.6(2) . . . . yes C(10) N(2) Rh(1) C(21) 141.0(2) . . . . yes C(11) N(3) Rh(1) C(16) -117.5(2) . . . . yes C(11) N(3) Rh(1) C(17) -77.6(2) . . . . yes C(11) N(3) Rh(1) C(20) -9.8(4) . . . . yes C(11) N(3) Rh(1) C(21) -170.0(3) . . . . yes C(11) N(3) C(15) C(14) 2.3(4) . . . . yes C(11) C(12) C(13) C(14) 0.7(4) . . . . yes C(12) C(11) N(3) C(15) 1.1(4) . . . . yes C(12) C(13) C(14) C(15) 2.3(4) . . . . yes C(15) N(3) Rh(1) C(16) 70.5(2) . . . . yes C(15) N(3) Rh(1) C(17) 110.3(2) . . . . yes C(15) N(3) Rh(1) C(20) 178.1(2) . . . . yes C(15) N(3) Rh(1) C(21) 18.0(5) . . . . yes C(16) Rh(1) C(17) C(18) -118.5(3) . . . . yes C(16) Rh(1) C(20) C(19) 59.4(2) . . . . yes C(16) Rh(1) C(20) C(21) -64.5(2) . . . . yes C(16) Rh(1) C(21) C(20) 114.2(2) . . . . yes C(16) Rh(1) C(21) C(22) -4.8(2) . . . . yes C(16) C(17) Rh(1) C(20) 110.8(2) . . . . yes C(16) C(17) Rh(1) C(21) 75.3(2) . . . . yes C(16) C(17) C(18) C(19) -89.8(3) . . . . yes C(16) C(23) C(22) C(21) 29.5(4) . . . . yes C(17) Rh(1) C(16) C(23) 121.7(3) . . . . yes C(17) Rh(1) C(20) C(19) 22.4(2) . . . . yes C(17) Rh(1) C(20) C(21) -101.5(2) . . . . yes C(17) Rh(1) C(21) C(20) 75.3(2) . . . . yes C(17) Rh(1) C(21) C(22) -43.8(2) . . . . yes C(17) C(16) Rh(1) C(20) -68.0(2) . . . . yes C(17) C(16) Rh(1) C(21) -100.9(2) . . . . yes C(17) C(16) C(23) C(22) 47.6(4) . . . . yes C(17) C(18) C(19) C(20) 28.2(4) . . . . yes C(18) C(17) Rh(1) C(20) -7.7(2) . . . . yes C(18) C(17) Rh(1) C(21) -43.2(2) . . . . yes C(18) C(17) C(16) C(23) 2.3(5) . . . . yes C(18) C(19) C(20) C(21) 48.9(4) . . . . yes C(19) C(20) Rh(1) C(21) 123.9(3) . . . . yes C(19) C(20) C(21) C(22) 3.5(4) . . . . yes C(20) Rh(1) C(16) C(23) 53.7(2) . . . . yes C(20) Rh(1) C(21) C(22) -119.1(3) . . . . yes C(20) C(21) C(22) C(23) -93.4(3) . . . . yes C(21) Rh(1) C(16) C(23) 20.7(2) . . . . yes C(24) C(25) C(26) C(27) -1.2(4) . . . . yes C(24) C(29) C(28) C(27) -1.7(4) . . . . yes C(24) B(1) C(30) C(31) -21.5(3) . . . . yes C(24) B(1) C(30) C(35) 164.4(2) . . . . yes C(24) B(1) C(36) C(37) -100.8(3) . . . . yes C(24) B(1) C(36) C(41) 75.7(3) . . . . yes C(24) B(1) C(42) C(43) 140.4(2) . . . . yes C(24) B(1) C(42) C(47) -39.0(3) . . . . yes C(25) C(24) C(29) C(28) 1.2(4) . . . . yes C(25) C(24) B(1) C(30) 88.6(3) . . . . yes C(25) C(24) B(1) C(36) -150.8(2) . . . . yes C(25) C(24) B(1) C(42) -30.0(3) . . . . yes C(25) C(26) C(27) C(28) 0.7(4) . . . . yes C(26) C(25) C(24) C(29) 0.2(4) . . . . yes C(26) C(25) C(24) B(1) -177.5(2) . . . . yes C(26) C(27) C(28) C(29) 0.7(4) . . . . yes C(28) C(29) C(24) B(1) 179.0(2) . . . . yes C(29) C(24) B(1) C(30) -89.0(3) . . . . yes C(29) C(24) B(1) C(36) 31.7(3) . . . . yes C(29) C(24) B(1) C(42) 152.4(2) . . . . yes C(30) C(31) C(32) C(33) -1.8(4) . . . . yes C(30) C(35) C(34) C(33) -0.7(5) . . . . yes C(30) B(1) C(36) C(37) 19.0(3) . . . . yes C(30) B(1) C(36) C(41) -164.5(2) . . . . yes C(30) B(1) C(42) C(43) 20.8(3) . . . . yes C(30) B(1) C(42) C(47) -158.6(2) . . . . yes C(31) C(30) C(35) C(34) -0.6(4) . . . . yes C(31) C(30) B(1) C(36) -140.2(2) . . . . yes C(31) C(30) B(1) C(42) 98.6(3) . . . . yes C(31) C(32) C(33) C(34) 0.3(5) . . . . yes C(32) C(31) C(30) C(35) 1.8(4) . . . . yes C(32) C(31) C(30) B(1) -172.6(2) . . . . yes C(32) C(33) C(34) C(35) 0.8(5) . . . . yes C(34) C(35) C(30) B(1) 173.9(3) . . . . yes C(35) C(30) B(1) C(36) 45.7(3) . . . . yes C(35) C(30) B(1) C(42) -75.5(3) . . . . yes C(36) C(37) C(38) C(39) -0.1(5) . . . . yes C(36) C(41) C(40) C(39) 1.7(5) . . . . yes C(36) B(1) C(42) C(43) -100.6(3) . . . . yes C(36) B(1) C(42) C(47) 80.0(3) . . . . yes C(37) C(36) C(41) C(40) -3.6(4) . . . . yes C(37) C(36) B(1) C(42) 138.6(3) . . . . yes C(37) C(38) C(39) C(40) -2.1(5) . . . . yes C(38) C(37) C(36) C(41) 2.8(4) . . . . yes C(38) C(37) C(36) B(1) 179.5(3) . . . . yes C(38) C(39) C(40) C(41) 1.3(5) . . . . yes C(40) C(41) C(36) B(1) 179.6(3) . . . . yes C(41) C(36) B(1) C(42) -45.0(3) . . . . yes C(42) C(43) C(44) C(45) 0.3(5) . . . . yes C(42) C(47) C(46) C(45) -0.6(5) . . . . yes C(43) C(42) C(47) C(46) 0.5(4) . . . . yes C(43) C(44) C(45) C(46) -0.4(5) . . . . yes C(44) C(43) C(42) C(47) -0.4(4) . . . . yes C(44) C(43) C(42) B(1) -179.8(3) . . . . yes C(44) C(45) C(46) C(47) 0.5(5) . . . . yes C(46) C(47) C(42) B(1) 179.9(3) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) O(3) 3.202(2) . 2_556 ? S(3) O(1) 2.952(2) . 2_546 ? O(1) O(3) 3.137(3) . 2_556 ? O(1) C(28) 3.184(3) . 1_655 ? O(1) C(10) 3.242(3) . 2_556 ? O(2) C(20) 3.149(3) . 3_556 ? O(2) C(21) 3.175(3) . 3_556 ? O(2) C(22) 3.351(4) . 3_556 ? O(2) C(19) 3.389(4) . 3_556 ? O(3) C(25) 3.105(3) . 3_557 ? O(3) C(26) 3.267(3) . 3_557 ? O(3) C(1) 3.548(3) . 2_546 ? C(3) C(46) 3.265(4) . . ? C(3) C(47) 3.340(4) . . ? C(3) C(41) 3.483(4) . . ? C(3) C(45) 3.545(4) . . ? C(3) C(33) 3.555(4) . 2_456 ? C(4) C(41) 3.450(4) . . ? C(4) C(43) 3.455(4) . . ? C(4) C(42) 3.547(4) . . ? C(4) C(44) 3.589(4) . . ? C(7) C(29) 3.549(4) . 2_446 ? C(8) C(29) 3.422(4) . 2_446 ? C(8) C(40) 3.511(5) . 2_446 ? C(8) C(39) 3.541(5) . 2_446 ? C(11) C(32) 3.409(4) . 1_655 ? C(12) C(32) 3.345(4) . 1_655 ? C(13) C(32) 3.564(4) . 3_557 ? C(14) C(28) 3.591(4) . 1_655 ? C(19) C(38) 3.544(4) . 3_556 ? #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_2[(Py3S3)Rh(nbd)](BPh4) _database_code_depnum_ccdc_archive 'CCDC 266664' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46 H37 B N3 S3 Rh ' _chemical_formula_moiety '[(Py3S3)Rh(nbd)](BPh4)' _chemical_formula_weight 841.71 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 9.5391(9) _cell_length_b 20.336(2) _cell_length_c 19.527(2) _cell_angle_alpha 90 _cell_angle_beta 93.433(2) _cell_angle_gamma 90 _cell_volume 3781.3(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15964 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.655 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details Coppens_numerical _exptl_absorpt_correction_T_min 0.850 _exptl_absorpt_correction_T_max 0.913 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 38438 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_min 4.01 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for dulating R-factor (gt). ; _reflns_number_total 8582 _reflns_number_gt 7693 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.0909 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8582 _refine_ls_number_parameters 635 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0000P)^2^+5.3343P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.21 _refine_diff_density_min -0.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.12658(2) 0.07532(1) 0.67134(1) 0.02128(7) Uani 1.00 d . . . S(1) S 0.17779(8) -0.07351(3) 0.73767(4) 0.0312(2) Uani 1.00 d . . . S(2) S 0.39150(8) 0.09719(4) 0.56150(4) 0.0305(2) Uani 1.00 d . . . S(3) S 0.19430(9) 0.18583(4) 0.79714(4) 0.0346(2) Uani 1.00 d . . . N(1) N 0.2989(2) 0.0058(1) 0.6484(1) 0.0234(4) Uani 1.00 d . . . N(2) N 0.3051(2) 0.1472(1) 0.6797(1) 0.0220(4) Uani 1.00 d . . . N(3) N 0.1829(2) 0.0543(1) 0.7757(1) 0.0235(4) Uani 1.00 d . . . C(1) C 0.3074(3) -0.0529(1) 0.6798(1) 0.0261(6) Uani 1.00 d . . . C(2) C 0.4088(4) -0.0997(2) 0.6662(2) 0.0365(7) Uani 1.00 d . . . C(3) C 0.5075(4) -0.0844(2) 0.6201(2) 0.0386(7) Uani 1.00 d . . . C(4) C 0.5058(3) -0.0230(2) 0.5904(2) 0.0331(7) Uani 1.00 d . . . C(5) C 0.3995(3) 0.0206(1) 0.6054(1) 0.0260(6) Uani 1.00 d . . . C(6) C 0.3974(3) 0.1536(1) 0.6310(1) 0.0241(5) Uani 1.00 d . . . C(7) C 0.4933(3) 0.2049(2) 0.6295(2) 0.0322(6) Uani 1.00 d . . . C(8) C 0.4978(4) 0.2496(2) 0.6822(2) 0.0374(7) Uani 1.00 d . . . C(9) C 0.4119(4) 0.2413(2) 0.7356(2) 0.0344(7) Uani 1.00 d . . . C(10) C 0.3160(3) 0.1901(1) 0.7322(1) 0.0257(5) Uani 1.00 d . . . C(11) C 0.2058(3) 0.1023(1) 0.8226(1) 0.0261(5) Uani 1.00 d . . . C(12) C 0.2318(3) 0.0893(2) 0.8921(2) 0.0321(6) Uani 1.00 d . . . C(13) C 0.2353(3) 0.0251(2) 0.9140(2) 0.0353(7) Uani 1.00 d . . . C(14) C 0.2218(3) -0.0247(2) 0.8665(2) 0.0300(6) Uani 1.00 d . . . C(15) C 0.1975(3) -0.0084(1) 0.7980(1) 0.0243(5) Uani 1.00 d . . . C(16) C -0.0788(4) 0.0418(2) 0.6717(2) 0.0444(8) Uani 1.00 d . . . C(17) C -0.0757(3) 0.1086(2) 0.6874(2) 0.0409(8) Uani 1.00 d . . . C(18) C -0.1022(5) 0.1447(2) 0.6178(3) 0.072(2) Uani 1.00 d . . . C(19) C 0.0313(4) 0.1290(2) 0.5860(2) 0.056(1) Uani 1.00 d . . . C(20) C 0.0282(4) 0.0643(2) 0.5707(2) 0.0415(8) Uani 1.00 d . . . C(21) C -0.1132(4) 0.0375(2) 0.5958(2) 0.0521(10) Uani 1.00 d . . . C(22) C -0.2078(4) 0.0979(2) 0.5808(3) 0.053(1) Uani 1.00 d . . . C(23) C -0.3325(3) 0.1584(1) 1.0037(1) 0.0235(5) Uani 1.00 d . . . C(24) C -0.4309(3) 0.1071(1) 1.0066(2) 0.0272(6) Uani 1.00 d . . . C(25) C -0.5087(3) 0.0962(2) 1.0637(2) 0.0319(6) Uani 1.00 d . . . C(26) C -0.4921(3) 0.1367(2) 1.1204(2) 0.0334(6) Uani 1.00 d . . . C(27) C -0.3983(3) 0.1884(2) 1.1195(2) 0.0341(7) Uani 1.00 d . . . C(28) C -0.3201(3) 0.1981(2) 1.0625(2) 0.0293(6) Uani 1.00 d . . . C(29) C -0.2869(3) 0.2381(1) 0.8951(1) 0.0266(6) Uani 1.00 d . . . C(30) C -0.3808(3) 0.2849(2) 0.9171(2) 0.0339(7) Uani 1.00 d . . . C(31) C -0.4117(4) 0.3427(2) 0.8799(2) 0.0445(8) Uani 1.00 d . . . C(32) C -0.3492(4) 0.3551(2) 0.8198(2) 0.0433(8) Uani 1.00 d . . . C(33) C -0.2578(4) 0.3096(2) 0.7959(2) 0.0377(7) Uani 1.00 d . . . C(34) C -0.2288(3) 0.2521(2) 0.8319(2) 0.0310(6) Uani 1.00 d . . . C(35) C -0.2512(3) 0.1088(1) 0.8855(1) 0.0253(5) Uani 1.00 d . . . C(36) C -0.3710(3) 0.1035(2) 0.8402(2) 0.0346(7) Uani 1.00 d . . . C(37) C -0.3967(4) 0.0492(2) 0.7982(2) 0.0403(7) Uani 1.00 d . . . C(38) C -0.3026(4) -0.0021(2) 0.7990(2) 0.0409(8) Uani 1.00 d . . . C(39) C -0.1828(4) 0.0015(2) 0.8419(2) 0.0395(7) Uani 1.00 d . . . C(40) C -0.1579(3) 0.0561(1) 0.8844(2) 0.0306(6) Uani 1.00 d . . . C(41) C -0.0710(3) 0.1841(1) 0.9682(1) 0.0238(5) Uani 1.00 d . . . C(42) C 0.0143(3) 0.2360(1) 0.9477(2) 0.0273(6) Uani 1.00 d . . . C(43) C 0.1517(3) 0.2460(2) 0.9744(2) 0.0301(6) Uani 1.00 d . . . C(44) C 0.2097(3) 0.2043(2) 1.0241(2) 0.0297(6) Uani 1.00 d . . . C(45) C 0.1300(3) 0.1525(2) 1.0461(2) 0.0313(6) Uani 1.00 d . . . C(46) C -0.0064(3) 0.1429(2) 1.0187(1) 0.0283(6) Uani 1.00 d . . . B(1) B -0.2353(3) 0.1721(2) 0.9380(2) 0.0239(6) Uani 1.00 d . . . H(1) H 0.408(3) -0.138(2) 0.689(2) 0.0351(1) Uiso 1.00 d . . . H(2) H 0.579(4) -0.115(2) 0.610(2) 0.0459(1) Uiso 1.00 d . . . H(3) H 0.571(4) -0.009(2) 0.561(2) 0.0370(1) Uiso 1.00 d . . . H(4) H 0.550(3) 0.208(2) 0.594(2) 0.0279(1) Uiso 1.00 d . . . H(5) H 0.560(4) 0.285(2) 0.682(2) 0.0493(1) Uiso 1.00 d . . . H(6) H 0.415(3) 0.268(2) 0.772(2) 0.0319(1) Uiso 1.00 d . . . H(7) H 0.244(3) 0.123(2) 0.921(2) 0.0332(1) Uiso 1.00 d . . . H(8) H 0.249(4) 0.016(2) 0.961(2) 0.0510(1) Uiso 1.00 d . . . H(9) H 0.229(3) -0.067(2) 0.879(2) 0.02574(10) Uiso 1.00 d . . . H(10) H -0.108(5) 0.003(2) 0.710(2) 0.0866(2) Uiso 1.00 d . . . H(11) H -0.093(4) 0.125(2) 0.731(2) 0.0597(2) Uiso 1.00 d . . . H(12) H -0.113(5) 0.189(3) 0.622(3) 0.0916(2) Uiso 1.00 d . . . H(13) H 0.109(5) 0.165(2) 0.566(2) 0.0750(2) Uiso 1.00 d . . . H(14) H 0.084(4) 0.041(2) 0.546(2) 0.0481(1) Uiso 1.00 d . . . H(15) H -0.141(4) -0.008(2) 0.578(2) 0.0542(1) Uiso 1.00 d . . . H(16) H -0.300(5) 0.097(2) 0.602(2) 0.0753(2) Uiso 1.00 d . . . H(17) H -0.221(5) 0.103(2) 0.530(3) 0.0790(2) Uiso 1.00 d . . . H(18) H -0.436(3) 0.077(2) 0.972(2) 0.0296(1) Uiso 1.00 d . . . H(19) H -0.571(3) 0.062(2) 1.064(2) 0.0283(1) Uiso 1.00 d . . . H(20) H -0.546(3) 0.127(2) 1.157(2) 0.0347(1) Uiso 1.00 d . . . H(21) H -0.381(4) 0.216(2) 1.156(2) 0.0520(1) Uiso 1.00 d . . . H(22) H -0.259(3) 0.233(2) 1.064(2) 0.02492(10) Uiso 1.00 d . . . H(23) H -0.425(4) 0.277(2) 0.957(2) 0.0375(1) Uiso 1.00 d . . . H(24) H -0.477(4) 0.374(2) 0.899(2) 0.0449(1) Uiso 1.00 d . . . H(25) H -0.363(4) 0.393(2) 0.792(2) 0.0641(2) Uiso 1.00 d . . . H(26) H -0.214(4) 0.315(2) 0.754(2) 0.0387(1) Uiso 1.00 d . . . H(27) H -0.169(4) 0.224(2) 0.815(2) 0.0352(1) Uiso 1.00 d . . . H(28) H -0.439(4) 0.138(2) 0.838(2) 0.0504(1) Uiso 1.00 d . . . H(29) H -0.485(4) 0.047(2) 0.768(2) 0.0504(1) Uiso 1.00 d . . . H(30) H -0.319(3) -0.041(2) 0.771(2) 0.0385(1) Uiso 1.00 d . . . H(31) H -0.117(4) -0.032(2) 0.842(2) 0.0516(1) Uiso 1.00 d . . . H(32) H -0.075(4) 0.058(2) 0.914(2) 0.0345(1) Uiso 1.00 d . . . H(33) H -0.023(3) 0.264(2) 0.914(2) 0.0281(1) Uiso 1.00 d . . . H(34) H 0.207(3) 0.281(2) 0.957(2) 0.0317(1) Uiso 1.00 d . . . H(35) H 0.296(4) 0.210(2) 1.040(2) 0.0300(1) Uiso 1.00 d . . . H(36) H 0.166(3) 0.123(2) 1.076(2) 0.0354(1) Uiso 1.00 d . . . H(37) H -0.058(3) 0.108(2) 1.035(2) 0.0286(1) Uiso 1.00 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.0194(1) 0.0190(1) 0.0254(1) -0.00061(8) 0.00019(7) 0.00185(8) S(1) 0.0395(4) 0.0205(3) 0.0335(4) -0.0065(3) 0.0012(3) 0.0019(3) S(2) 0.0356(4) 0.0321(4) 0.0249(3) -0.0001(3) 0.0109(3) -0.0015(3) S(3) 0.0488(5) 0.0235(4) 0.0332(4) 0.0003(3) 0.0163(3) -0.0061(3) N(1) 0.025(1) 0.022(1) 0.023(1) 0.0012(9) -0.0009(9) -0.0054(9) N(2) 0.022(1) 0.021(1) 0.024(1) -0.0009(8) 0.0022(9) 0.0015(9) N(3) 0.025(1) 0.024(1) 0.021(1) 0.0002(9) 0.0037(9) 0.0013(9) C(1) 0.032(1) 0.020(1) 0.026(1) 0.000(1) -0.005(1) -0.005(1) C(2) 0.047(2) 0.023(1) 0.039(2) 0.008(1) -0.004(1) -0.004(1) C(3) 0.038(2) 0.040(2) 0.038(2) 0.015(1) 0.000(1) -0.012(1) C(4) 0.029(1) 0.039(2) 0.031(2) 0.004(1) 0.004(1) -0.010(1) C(5) 0.026(1) 0.028(1) 0.024(1) -0.001(1) 0.001(1) -0.005(1) C(6) 0.023(1) 0.025(1) 0.024(1) 0.002(1) 0.001(1) 0.004(1) C(7) 0.029(1) 0.039(2) 0.029(1) -0.010(1) 0.003(1) 0.009(1) C(8) 0.043(2) 0.034(2) 0.035(2) -0.019(1) -0.004(1) 0.007(1) C(9) 0.048(2) 0.026(2) 0.028(1) -0.009(1) -0.003(1) -0.002(1) C(10) 0.031(1) 0.021(1) 0.025(1) 0.000(1) 0.002(1) 0.001(1) C(11) 0.027(1) 0.027(1) 0.025(1) 0.000(1) 0.009(1) -0.002(1) C(12) 0.035(2) 0.039(2) 0.023(1) 0.004(1) 0.006(1) -0.008(1) C(13) 0.037(2) 0.047(2) 0.023(1) 0.010(1) 0.002(1) 0.003(1) C(14) 0.026(1) 0.034(2) 0.030(1) 0.004(1) 0.003(1) 0.008(1) C(15) 0.020(1) 0.027(1) 0.027(1) 0.000(1) 0.003(1) 0.002(1) C(16) 0.034(2) 0.041(2) 0.059(2) -0.003(1) 0.010(2) 0.002(2) C(17) 0.025(1) 0.044(2) 0.054(2) 0.008(1) 0.006(1) -0.008(2) C(18) 0.048(2) 0.032(2) 0.135(5) 0.002(2) -0.022(3) 0.019(2) C(19) 0.057(2) 0.054(2) 0.056(2) -0.014(2) -0.016(2) 0.026(2) C(20) 0.030(2) 0.066(3) 0.027(2) 0.000(2) -0.008(1) -0.001(2) C(21) 0.044(2) 0.039(2) 0.071(3) -0.009(2) -0.015(2) 0.003(2) C(22) 0.029(2) 0.049(2) 0.077(3) -0.002(2) -0.017(2) 0.014(2) C(23) 0.019(1) 0.025(1) 0.026(1) 0.0045(10) -0.002(1) 0.002(1) C(24) 0.024(1) 0.030(1) 0.027(1) 0.003(1) 0.000(1) -0.002(1) C(25) 0.023(1) 0.036(2) 0.037(2) -0.001(1) -0.002(1) 0.005(1) C(26) 0.026(1) 0.044(2) 0.031(2) 0.006(1) 0.007(1) 0.006(1) C(27) 0.032(2) 0.043(2) 0.028(1) 0.003(1) 0.003(1) -0.006(1) C(28) 0.026(1) 0.028(1) 0.034(2) -0.001(1) 0.002(1) -0.004(1) C(29) 0.026(1) 0.025(1) 0.028(1) 0.002(1) -0.006(1) -0.001(1) C(30) 0.036(2) 0.030(2) 0.035(2) 0.006(1) -0.004(1) -0.001(1) C(31) 0.043(2) 0.027(2) 0.061(2) 0.011(1) -0.013(2) -0.006(2) C(32) 0.041(2) 0.028(2) 0.058(2) -0.007(1) -0.020(2) 0.015(2) C(33) 0.036(2) 0.036(2) 0.040(2) -0.011(1) -0.011(1) 0.011(1) C(34) 0.030(1) 0.030(2) 0.032(2) 0.001(1) -0.004(1) 0.002(1) C(35) 0.027(1) 0.025(1) 0.025(1) 0.000(1) 0.005(1) 0.002(1) C(36) 0.037(2) 0.032(2) 0.034(2) 0.001(1) -0.001(1) -0.004(1) C(37) 0.042(2) 0.043(2) 0.036(2) -0.012(1) 0.001(1) -0.005(1) C(38) 0.051(2) 0.032(2) 0.042(2) -0.014(1) 0.020(2) -0.011(1) C(39) 0.043(2) 0.025(2) 0.053(2) -0.001(1) 0.021(2) -0.004(1) C(40) 0.029(1) 0.028(1) 0.036(2) -0.001(1) 0.009(1) 0.004(1) C(41) 0.023(1) 0.025(1) 0.023(1) 0.004(1) 0.003(1) -0.001(1) C(42) 0.029(1) 0.025(1) 0.027(1) 0.003(1) -0.001(1) -0.001(1) C(43) 0.027(1) 0.029(1) 0.034(2) -0.002(1) 0.003(1) -0.007(1) C(44) 0.021(1) 0.037(2) 0.030(1) 0.005(1) -0.002(1) -0.012(1) C(45) 0.031(1) 0.037(2) 0.025(1) 0.014(1) -0.001(1) 0.002(1) C(46) 0.028(1) 0.031(2) 0.027(1) 0.003(1) 0.005(1) 0.005(1) B(1) 0.023(1) 0.023(1) 0.026(1) 0.003(1) 0.000(1) 0.002(1) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh N(1) 2.233(2) . . yes Rh N(2) 2.242(2) . . yes Rh N(3) 2.120(2) . . yes Rh C(16) 2.075(3) . . yes Rh C(17) 2.086(3) . . yes Rh C(19) 2.149(4) . . yes Rh C(20) 2.138(3) . . yes S(1) C(1) 1.775(3) . . yes S(1) C(15) 1.774(3) . . yes S(2) C(5) 1.777(3) . . yes S(2) C(6) 1.776(3) . . yes S(3) C(10) 1.772(3) . . yes S(3) C(11) 1.771(3) . . yes N(1) C(1) 1.342(4) . . yes N(1) C(5) 1.346(4) . . yes N(2) C(6) 1.340(4) . . yes N(2) C(10) 1.345(4) . . yes N(3) C(11) 1.347(4) . . yes N(3) C(15) 1.353(4) . . yes C(1) C(2) 1.393(4) . . yes C(2) C(3) 1.376(5) . . yes C(3) C(4) 1.377(5) . . yes C(4) C(5) 1.392(4) . . yes C(6) C(7) 1.389(4) . . yes C(7) C(8) 1.372(4) . . yes C(8) C(9) 1.376(5) . . yes C(9) C(10) 1.385(4) . . yes C(11) C(12) 1.389(4) . . yes C(12) C(13) 1.374(5) . . yes C(13) C(14) 1.374(4) . . yes C(14) C(15) 1.385(4) . . yes C(16) C(17) 1.394(5) . . yes C(16) C(21) 1.500(6) . . yes C(17) C(18) 1.551(7) . . yes C(18) C(19) 1.485(6) . . yes C(18) C(22) 1.534(6) . . yes C(19) C(20) 1.350(6) . . yes C(20) C(21) 1.561(5) . . yes C(21) C(22) 1.542(6) . . yes C(23) C(24) 1.407(4) . . yes C(23) C(28) 1.402(4) . . yes C(23) B(1) 1.653(4) . . yes C(24) C(25) 1.393(4) . . yes C(25) C(26) 1.382(4) . . yes C(26) C(27) 1.381(5) . . yes C(27) C(28) 1.390(4) . . yes C(29) C(30) 1.391(4) . . yes C(29) C(34) 1.413(4) . . yes C(29) B(1) 1.642(4) . . yes C(30) C(31) 1.404(5) . . yes C(31) C(32) 1.371(6) . . yes C(32) C(33) 1.372(5) . . yes C(33) C(34) 1.385(4) . . yes C(35) C(36) 1.406(4) . . yes C(35) C(40) 1.395(4) . . yes C(35) B(1) 1.647(4) . . yes C(36) C(37) 1.389(5) . . yes C(37) C(38) 1.376(5) . . yes C(38) C(39) 1.378(5) . . yes C(39) C(40) 1.398(4) . . yes C(41) C(42) 1.405(4) . . yes C(41) C(46) 1.407(4) . . yes C(41) B(1) 1.660(4) . . yes C(42) C(43) 1.396(4) . . yes C(43) C(44) 1.380(4) . . yes C(44) C(45) 1.382(4) . . yes C(45) C(46) 1.391(4) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Rh N(2) 82.08(8) . . . yes N(1) Rh N(3) 85.31(8) . . . yes N(1) Rh C(16) 119.9(1) . . . yes N(1) Rh C(17) 159.1(1) . . . yes N(1) Rh C(19) 116.6(1) . . . yes N(1) Rh C(20) 92.1(1) . . . yes N(2) Rh N(3) 85.02(8) . . . yes N(2) Rh C(16) 158.0(1) . . . yes N(2) Rh C(17) 118.8(1) . . . yes N(2) Rh C(19) 90.6(1) . . . yes N(2) Rh C(20) 115.2(1) . . . yes N(3) Rh C(16) 96.6(1) . . . yes N(3) Rh C(17) 96.0(1) . . . yes N(3) Rh C(19) 156.9(1) . . . yes N(3) Rh C(20) 159.1(1) . . . yes C(16) Rh C(17) 39.1(1) . . . yes C(16) Rh C(19) 79.3(2) . . . yes C(16) Rh C(20) 66.8(1) . . . yes C(17) Rh C(19) 66.4(2) . . . yes C(17) Rh C(20) 79.2(1) . . . yes C(19) Rh C(20) 36.7(2) . . . yes C(1) S(1) C(15) 101.3(1) . . . yes C(5) S(2) C(6) 101.4(1) . . . yes C(10) S(3) C(11) 102.4(1) . . . yes Rh N(1) C(1) 119.8(2) . . . yes Rh N(1) C(5) 123.0(2) . . . yes C(1) N(1) C(5) 117.2(2) . . . yes Rh N(2) C(6) 122.7(2) . . . yes Rh N(2) C(10) 120.2(2) . . . yes C(6) N(2) C(10) 116.9(2) . . . yes Rh N(3) C(11) 121.9(2) . . . yes Rh N(3) C(15) 120.9(2) . . . yes C(11) N(3) C(15) 117.2(2) . . . yes S(1) C(1) N(1) 118.4(2) . . . yes S(1) C(1) C(2) 118.6(2) . . . yes N(1) C(1) C(2) 123.0(3) . . . yes C(1) C(2) C(3) 118.7(3) . . . yes C(2) C(3) C(4) 119.2(3) . . . yes C(3) C(4) C(5) 118.7(3) . . . yes S(2) C(5) N(1) 119.0(2) . . . yes S(2) C(5) C(4) 117.9(2) . . . yes N(1) C(5) C(4) 123.0(3) . . . yes S(2) C(6) N(2) 119.2(2) . . . yes S(2) C(6) C(7) 117.3(2) . . . yes N(2) C(6) C(7) 123.4(3) . . . yes C(6) C(7) C(8) 118.2(3) . . . yes C(7) C(8) C(9) 119.6(3) . . . yes C(8) C(9) C(10) 118.5(3) . . . yes S(3) C(10) N(2) 119.3(2) . . . yes S(3) C(10) C(9) 117.5(2) . . . yes N(2) C(10) C(9) 123.1(3) . . . yes S(3) C(11) N(3) 119.9(2) . . . yes S(3) C(11) C(12) 117.5(2) . . . yes N(3) C(11) C(12) 122.5(3) . . . yes C(11) C(12) C(13) 119.0(3) . . . yes C(12) C(13) C(14) 119.4(3) . . . yes C(13) C(14) C(15) 118.7(3) . . . yes S(1) C(15) N(3) 119.1(2) . . . yes S(1) C(15) C(14) 117.9(2) . . . yes N(3) C(15) C(14) 122.9(3) . . . yes Rh C(16) C(17) 70.8(2) . . . yes Rh C(16) C(21) 99.6(2) . . . yes C(17) C(16) C(21) 106.0(3) . . . yes Rh C(17) C(16) 70.0(2) . . . yes Rh C(17) C(18) 97.2(2) . . . yes C(16) C(17) C(18) 105.6(3) . . . yes C(17) C(18) C(19) 99.6(3) . . . yes C(17) C(18) C(22) 100.8(3) . . . yes C(19) C(18) C(22) 103.0(4) . . . yes Rh C(19) C(18) 96.7(3) . . . yes Rh C(19) C(20) 71.2(2) . . . yes C(18) C(19) C(20) 107.1(4) . . . yes Rh C(20) C(19) 72.1(2) . . . yes Rh C(20) C(21) 95.0(2) . . . yes C(19) C(20) C(21) 106.2(3) . . . yes C(16) C(21) C(20) 98.5(3) . . . yes C(16) C(21) C(22) 103.4(3) . . . yes C(20) C(21) C(22) 99.7(3) . . . yes C(18) C(22) C(21) 92.6(3) . . . yes C(24) C(23) C(28) 114.7(3) . . . yes C(24) C(23) B(1) 124.3(2) . . . yes C(28) C(23) B(1) 121.0(2) . . . yes C(23) C(24) C(25) 122.6(3) . . . yes C(24) C(25) C(26) 120.3(3) . . . yes C(25) C(26) C(27) 119.1(3) . . . yes C(26) C(27) C(28) 119.9(3) . . . yes C(23) C(28) C(27) 123.4(3) . . . yes C(30) C(29) C(34) 115.2(3) . . . yes C(30) C(29) B(1) 125.5(3) . . . yes C(34) C(29) B(1) 119.2(2) . . . yes C(29) C(30) C(31) 122.1(3) . . . yes C(30) C(31) C(32) 120.5(3) . . . yes C(31) C(32) C(33) 119.0(3) . . . yes C(32) C(33) C(34) 120.5(3) . . . yes C(29) C(34) C(33) 122.5(3) . . . yes C(36) C(35) C(40) 115.3(3) . . . yes C(36) C(35) B(1) 119.5(2) . . . yes C(40) C(35) B(1) 125.1(2) . . . yes C(35) C(36) C(37) 122.8(3) . . . yes C(36) C(37) C(38) 120.2(3) . . . yes C(37) C(38) C(39) 118.9(3) . . . yes C(38) C(39) C(40) 120.6(3) . . . yes C(35) C(40) C(39) 122.2(3) . . . yes C(42) C(41) C(46) 114.2(2) . . . yes C(42) C(41) B(1) 124.0(2) . . . yes C(46) C(41) B(1) 121.8(2) . . . yes C(41) C(42) C(43) 123.4(3) . . . yes C(42) C(43) C(44) 120.0(3) . . . yes C(43) C(44) C(45) 118.9(3) . . . yes C(44) C(45) C(46) 120.4(3) . . . yes C(41) C(46) C(45) 123.2(3) . . . yes C(23) B(1) C(29) 111.6(2) . . . yes C(23) B(1) C(35) 108.4(2) . . . yes C(23) B(1) C(41) 108.0(2) . . . yes C(29) B(1) C(35) 108.0(2) . . . yes C(29) B(1) C(41) 108.0(2) . . . yes C(35) B(1) C(41) 112.8(2) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh N(1) C(1) S(1) 1.1(3) . . . . yes Rh N(1) C(1) C(2) 177.6(2) . . . . yes Rh N(1) C(5) S(2) -3.1(3) . . . . yes Rh N(1) C(5) C(4) -179.1(2) . . . . yes Rh N(2) C(6) S(2) -7.3(3) . . . . yes Rh N(2) C(6) C(7) 168.6(2) . . . . yes Rh N(2) C(10) S(3) 3.8(3) . . . . yes Rh N(2) C(10) C(9) -171.0(2) . . . . yes Rh N(3) C(11) S(3) -1.9(3) . . . . yes Rh N(3) C(11) C(12) 174.8(2) . . . . yes Rh N(3) C(15) S(1) 3.3(3) . . . . yes Rh N(3) C(15) C(14) -174.1(2) . . . . yes Rh C(16) C(17) C(18) 92.2(2) . . . . yes Rh C(16) C(21) C(20) -2.4(3) . . . . yes Rh C(16) C(21) C(22) -104.5(3) . . . . yes Rh C(17) C(16) C(21) -94.8(3) . . . . yes Rh C(17) C(18) C(19) 2.1(3) . . . . yes Rh C(17) C(18) C(22) 107.4(3) . . . . yes Rh C(19) C(18) C(17) -2.0(3) . . . . yes Rh C(19) C(18) C(22) -105.5(3) . . . . yes Rh C(19) C(20) C(21) 90.1(2) . . . . yes Rh C(20) C(19) C(18) -91.4(3) . . . . yes Rh C(20) C(21) C(16) 2.3(3) . . . . yes Rh C(20) C(21) C(22) 107.5(3) . . . . yes S(1) C(1) N(1) C(5) 179.1(2) . . . . yes S(1) C(1) C(2) C(3) 178.5(2) . . . . yes S(1) C(15) N(3) C(11) -176.7(2) . . . . yes S(1) C(15) C(14) C(13) -179.1(2) . . . . yes S(2) C(5) N(1) C(1) 179.0(2) . . . . yes S(2) C(5) C(4) C(3) -175.2(2) . . . . yes S(2) C(6) N(2) C(10) 178.4(2) . . . . yes S(2) C(6) C(7) C(8) 178.9(2) . . . . yes S(3) C(10) N(2) C(6) 178.3(2) . . . . yes S(3) C(10) C(9) C(8) -173.5(2) . . . . yes S(3) C(11) N(3) C(15) 178.0(2) . . . . yes S(3) C(11) C(12) C(13) 177.2(2) . . . . yes N(1) Rh N(2) C(6) 50.6(2) . . . . yes N(1) Rh N(2) C(10) -135.3(2) . . . . yes N(1) Rh N(3) C(11) 130.3(2) . . . . yes N(1) Rh N(3) C(15) -49.7(2) . . . . yes N(1) Rh C(16) C(17) 179.7(2) . . . . yes N(1) Rh C(16) C(21) -76.6(2) . . . . yes N(1) Rh C(17) C(16) -0.6(5) . . . . yes N(1) Rh C(17) C(18) -104.6(4) . . . . yes N(1) Rh C(19) C(18) 158.7(2) . . . . yes N(1) Rh C(19) C(20) 52.9(3) . . . . yes N(1) Rh C(20) C(19) -134.5(2) . . . . yes N(1) Rh C(20) C(21) 120.1(2) . . . . yes N(1) C(1) S(1) C(15) -58.3(2) . . . . yes N(1) C(1) C(2) C(3) 2.0(5) . . . . yes N(1) C(5) S(2) C(6) 59.3(2) . . . . yes N(1) C(5) C(4) C(3) 0.9(4) . . . . yes N(2) Rh N(1) C(1) 133.3(2) . . . . yes N(2) Rh N(1) C(5) -44.6(2) . . . . yes N(2) Rh N(3) C(11) 47.8(2) . . . . yes N(2) Rh N(3) C(15) -132.1(2) . . . . yes N(2) Rh C(16) C(17) -1.8(5) . . . . yes N(2) Rh C(16) C(21) 101.9(4) . . . . yes N(2) Rh C(17) C(16) 179.2(2) . . . . yes N(2) Rh C(17) C(18) 75.3(2) . . . . yes N(2) Rh C(19) C(18) -119.9(3) . . . . yes N(2) Rh C(19) C(20) 134.3(2) . . . . yes N(2) Rh C(20) C(19) -52.2(3) . . . . yes N(2) Rh C(20) C(21) -157.7(2) . . . . yes N(2) C(6) S(2) C(5) -53.1(2) . . . . yes N(2) C(6) C(7) C(8) 3.0(4) . . . . yes N(2) C(10) S(3) C(11) 53.0(2) . . . . yes N(2) C(10) C(9) C(8) 1.5(4) . . . . yes N(3) Rh N(1) C(1) 47.7(2) . . . . yes N(3) Rh N(1) C(5) -130.2(2) . . . . yes N(3) Rh N(2) C(6) 136.6(2) . . . . yes N(3) Rh N(2) C(10) -49.3(2) . . . . yes N(3) Rh C(16) C(17) 91.3(2) . . . . yes N(3) Rh C(16) C(21) -165.0(2) . . . . yes N(3) Rh C(17) C(16) -93.2(2) . . . . yes N(3) Rh C(17) C(18) 162.9(2) . . . . yes N(3) Rh C(19) C(18) -41.3(5) . . . . yes N(3) Rh C(19) C(20) -147.1(3) . . . . yes N(3) Rh C(20) C(19) 143.2(3) . . . . yes N(3) Rh C(20) C(21) 37.7(4) . . . . yes N(3) C(11) S(3) C(10) -56.1(2) . . . . yes N(3) C(11) C(12) C(13) 0.4(4) . . . . yes N(3) C(15) S(1) C(1) 57.4(2) . . . . yes N(3) C(15) C(14) C(13) -1.7(4) . . . . yes C(1) S(1) C(15) C(14) -125.0(2) . . . . yes C(1) N(1) Rh C(16) -47.3(2) . . . . yes C(1) N(1) Rh C(17) -46.8(4) . . . . yes C(1) N(1) Rh C(19) -140.1(2) . . . . yes C(1) N(1) Rh C(20) -111.6(2) . . . . yes C(1) N(1) C(5) C(4) 2.9(4) . . . . yes C(1) C(2) C(3) C(4) 2.0(5) . . . . yes C(2) C(1) S(1) C(15) 125.0(2) . . . . yes C(2) C(1) N(1) C(5) -4.4(4) . . . . yes C(2) C(3) C(4) C(5) -3.3(5) . . . . yes C(4) C(5) S(2) C(6) -124.4(2) . . . . yes C(5) S(2) C(6) C(7) 130.8(2) . . . . yes C(5) N(1) Rh C(16) 134.8(2) . . . . yes C(5) N(1) Rh C(17) 135.3(3) . . . . yes C(5) N(1) Rh C(19) 42.1(2) . . . . yes C(5) N(1) Rh C(20) 70.6(2) . . . . yes C(6) N(2) Rh C(16) -128.0(3) . . . . yes C(6) N(2) Rh C(17) -129.3(2) . . . . yes C(6) N(2) Rh C(19) -66.2(2) . . . . yes C(6) N(2) Rh C(20) -38.0(2) . . . . yes C(6) N(2) C(10) C(9) 3.4(4) . . . . yes C(6) C(7) C(8) C(9) 2.2(5) . . . . yes C(7) C(6) N(2) C(10) -5.7(4) . . . . yes C(7) C(8) C(9) C(10) -4.3(5) . . . . yes C(9) C(10) S(3) C(11) -131.9(2) . . . . yes C(10) S(3) C(11) C(12) 127.0(2) . . . . yes C(10) N(2) Rh C(16) 46.1(4) . . . . yes C(10) N(2) Rh C(17) 44.8(2) . . . . yes C(10) N(2) Rh C(19) 107.9(2) . . . . yes C(10) N(2) Rh C(20) 136.1(2) . . . . yes C(11) N(3) Rh C(16) -110.1(2) . . . . yes C(11) N(3) Rh C(17) -70.7(2) . . . . yes C(11) N(3) Rh C(19) -31.8(4) . . . . yes C(11) N(3) Rh C(20) -146.1(3) . . . . yes C(11) N(3) C(15) C(14) 5.9(4) . . . . yes C(11) C(12) C(13) C(14) 4.0(5) . . . . yes C(12) C(11) N(3) C(15) -5.3(4) . . . . yes C(12) C(13) C(14) C(15) -3.4(4) . . . . yes C(15) N(3) Rh C(16) 69.9(2) . . . . yes C(15) N(3) Rh C(17) 109.3(2) . . . . yes C(15) N(3) Rh C(19) 148.2(3) . . . . yes C(15) N(3) Rh C(20) 33.9(4) . . . . yes C(16) Rh C(17) C(18) -104.0(3) . . . . yes C(16) Rh C(19) C(18) 40.5(3) . . . . yes C(16) Rh C(19) C(20) -65.4(2) . . . . yes C(16) Rh C(20) C(19) 103.7(3) . . . . yes C(16) Rh C(20) C(21) -1.8(2) . . . . yes C(16) C(17) Rh C(19) 102.4(3) . . . . yes C(16) C(17) Rh C(20) 66.3(2) . . . . yes C(16) C(17) C(18) C(19) -69.1(4) . . . . yes C(16) C(17) C(18) C(22) 36.2(4) . . . . yes C(16) C(21) C(20) C(19) -70.5(3) . . . . yes C(16) C(21) C(22) C(18) 51.1(4) . . . . yes C(17) Rh C(16) C(21) 103.7(3) . . . . yes C(17) Rh C(19) C(18) 1.6(2) . . . . yes C(17) Rh C(19) C(20) -104.2(3) . . . . yes C(17) Rh C(20) C(19) 64.7(2) . . . . yes C(17) Rh C(20) C(21) -40.7(2) . . . . yes C(17) C(16) Rh C(19) -65.6(2) . . . . yes C(17) C(16) Rh C(20) -101.8(3) . . . . yes C(17) C(16) C(21) C(20) 70.3(3) . . . . yes C(17) C(16) C(21) C(22) -31.8(4) . . . . yes C(17) C(18) C(19) C(20) 70.4(4) . . . . yes C(17) C(18) C(22) C(21) -51.2(4) . . . . yes C(18) C(17) Rh C(19) -1.5(2) . . . . yes C(18) C(17) Rh C(20) -37.7(2) . . . . yes C(18) C(17) C(16) C(21) -2.7(4) . . . . yes C(18) C(19) Rh C(20) 105.8(3) . . . . yes C(18) C(19) C(20) C(21) -1.3(4) . . . . yes C(18) C(22) C(21) C(20) -50.1(4) . . . . yes C(19) Rh C(16) C(21) 38.1(2) . . . . yes C(19) Rh C(20) C(21) -105.4(3) . . . . yes C(19) C(18) C(22) C(21) 51.4(4) . . . . yes C(19) C(20) C(21) C(22) 34.8(4) . . . . yes C(20) Rh C(16) C(21) 1.8(2) . . . . yes C(20) C(19) C(18) C(22) -33.2(5) . . . . yes C(23) C(24) C(25) C(26) 0.6(4) . . . . yes C(23) C(28) C(27) C(26) 1.3(5) . . . . yes C(23) B(1) C(29) C(30) 12.0(4) . . . . yes C(23) B(1) C(29) C(34) -171.1(2) . . . . yes C(23) B(1) C(35) C(36) 79.3(3) . . . . yes C(23) B(1) C(35) C(40) -96.6(3) . . . . yes C(23) B(1) C(41) C(42) -132.9(3) . . . . yes C(23) B(1) C(41) C(46) 45.6(3) . . . . yes C(24) C(23) C(28) C(27) -0.3(4) . . . . yes C(24) C(23) B(1) C(29) 108.1(3) . . . . yes C(24) C(23) B(1) C(35) -10.7(3) . . . . yes C(24) C(23) B(1) C(41) -133.2(3) . . . . yes C(24) C(25) C(26) C(27) 0.5(5) . . . . yes C(25) C(24) C(23) C(28) -0.7(4) . . . . yes C(25) C(24) C(23) B(1) 178.4(3) . . . . yes C(25) C(26) C(27) C(28) -1.4(5) . . . . yes C(27) C(28) C(23) B(1) -179.4(3) . . . . yes C(28) C(23) B(1) C(29) -72.8(3) . . . . yes C(28) C(23) B(1) C(35) 168.3(2) . . . . yes C(28) C(23) B(1) C(41) 45.8(3) . . . . yes C(29) C(30) C(31) C(32) 0.1(5) . . . . yes C(29) C(34) C(33) C(32) -2.0(5) . . . . yes C(29) B(1) C(35) C(36) -41.8(3) . . . . yes C(29) B(1) C(35) C(40) 142.3(3) . . . . yes C(29) B(1) C(41) C(42) -12.0(4) . . . . yes C(29) B(1) C(41) C(46) 166.5(2) . . . . yes C(30) C(29) C(34) C(33) 3.0(4) . . . . yes C(30) C(29) B(1) C(35) 131.1(3) . . . . yes C(30) C(29) B(1) C(41) -106.7(3) . . . . yes C(30) C(31) C(32) C(33) 1.1(5) . . . . yes C(31) C(30) C(29) C(34) -2.0(4) . . . . yes C(31) C(30) C(29) B(1) 175.0(3) . . . . yes C(31) C(32) C(33) C(34) -0.1(5) . . . . yes C(33) C(34) C(29) B(1) -174.2(3) . . . . yes C(34) C(29) B(1) C(35) -52.0(3) . . . . yes C(34) C(29) B(1) C(41) 70.2(3) . . . . yes C(35) C(36) C(37) C(38) -0.6(5) . . . . yes C(35) C(40) C(39) C(38) -0.1(5) . . . . yes C(35) B(1) C(41) C(42) 107.2(3) . . . . yes C(35) B(1) C(41) C(46) -74.3(3) . . . . yes C(36) C(35) C(40) C(39) -0.7(4) . . . . yes C(36) C(35) B(1) C(41) -161.1(3) . . . . yes C(36) C(37) C(38) C(39) -0.3(5) . . . . yes C(37) C(36) C(35) C(40) 1.1(5) . . . . yes C(37) C(36) C(35) B(1) -175.1(3) . . . . yes C(37) C(38) C(39) C(40) 0.7(5) . . . . yes C(39) C(40) C(35) B(1) 175.3(3) . . . . yes C(40) C(35) B(1) C(41) 23.0(4) . . . . yes C(41) C(42) C(43) C(44) -0.7(5) . . . . yes C(41) C(46) C(45) C(44) -0.1(5) . . . . yes C(42) C(41) C(46) C(45) 0.0(4) . . . . yes C(42) C(43) C(44) C(45) 0.6(4) . . . . yes C(43) C(42) C(41) C(46) 0.4(4) . . . . yes C(43) C(42) C(41) B(1) 179.0(3) . . . . yes C(43) C(44) C(45) C(46) -0.2(5) . . . . yes C(45) C(46) C(41) B(1) -178.6(3) . . . . yes C(45) C(46) C(41) B(1) -178.6(3) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) C(32) 3.573(4) . 2_446 ? S(2) C(4) 3.520(3) . 3_656 ? C(3) C(33) 3.545(5) . 2_546 ? C(7) C(44) 3.524(4) . 4_554 ? C(8) C(33) 3.352(5) . 1_655 ? C(9) C(33) 3.578(5) . 1_655 ? C(9) C(32) 3.579(5) . 1_655 ? C(13) C(24) 3.573(4) . 3_557 ? C(13) C(25) 3.596(4) . 3_557 ? C(14) C(25) 3.318(4) . 3_557 ? C(14) C(26) 3.438(4) . 3_557 ? C(14) C(24) 3.511(4) . 3_557 ? C(25) C(44) 3.521(4) . 1_455 ? C(26) C(44) 3.588(4) . 1_455 ? #------------------------------------------------------------------------------ #===END data_45[(Py3S3Ox)Rh(nbd)](BPh4) _database_code_depnum_ccdc_archive 'CCDC 266665' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46 H37 B N3 O1.73 S3 Rh ' _chemical_formula_moiety '[(Py3S3Ox)Rh(nbd)](BPh4)' _chemical_formula_weight 869.39 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.170(2) _cell_length_b 11.684(3) _cell_length_c 17.496(4) _cell_angle_alpha 104.214(4) _cell_angle_beta 104.410(4) _cell_angle_gamma 94.148(3) _cell_volume 1932.0(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6682 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.070 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.494 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.647 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details Coppens_numerical _exptl_absorpt_correction_T_min 0.919 _exptl_absorpt_correction_T_max 0.939 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.71 _diffrn_reflns_number 19003 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_theta_min 4.02 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8337 _reflns_number_gt 6086 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.0760 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8337 _refine_ls_number_parameters 654 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 0.50 _refine_diff_density_min -0.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; Rh Rh -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.14525(3) 0.57542(3) 0.20951(2) 0.02109(8) Uani 1.00 d . . . S(1) S 0.26040(9) 0.56839(8) 0.39533(5) 0.0286(2) Uani 1.00 d . . . S(2) S 0.3624(1) 0.49426(9) 0.10322(6) 0.0401(3) Uani 1.00 d . . . S(3) S 0.13058(9) 0.87593(8) 0.21612(6) 0.0327(2) Uani 1.00 d . . . O(1) O 0.3365(2) 0.5738(2) 0.4806(2) 0.0385(6) Uani 1.00 d . . . O(2) O 0.4670(4) 0.4599(3) 0.0653(2) 0.049(2) Uani 0.73 d P . . N(1) N 0.3355(3) 0.5288(2) 0.2555(2) 0.0211(6) Uani 1.00 d . . . N(2) N 0.2573(3) 0.6942(2) 0.1547(2) 0.0212(6) Uani 1.00 d . . . N(3) N 0.2097(3) 0.7372(2) 0.3166(2) 0.0225(6) Uani 1.00 d . . . C(1) C 0.3796(3) 0.5303(3) 0.3350(2) 0.0231(7) Uani 1.00 d . . . C(2) C 0.5043(4) 0.5004(3) 0.3700(3) 0.0294(9) Uani 1.00 d . . . C(3) C 0.5906(4) 0.4699(3) 0.3212(3) 0.0342(9) Uani 1.00 d . . . C(4) C 0.5507(4) 0.4704(3) 0.2400(3) 0.0327(9) Uani 1.00 d . . . C(5) C 0.4230(3) 0.5014(3) 0.2098(2) 0.0253(8) Uani 1.00 d . . . C(6) C 0.3475(3) 0.6502(3) 0.1146(2) 0.0236(8) Uani 1.00 d . . . C(7) C 0.4172(4) 0.7105(4) 0.0756(2) 0.0340(9) Uani 1.00 d . . . C(8) C 0.3940(4) 0.8254(4) 0.0776(3) 0.044(1) Uani 1.00 d . . . C(9) C 0.3073(4) 0.8766(4) 0.1211(2) 0.0380(10) Uani 1.00 d . . . C(10) C 0.2425(3) 0.8096(3) 0.1602(2) 0.0247(8) Uani 1.00 d . . . C(11) C 0.2043(3) 0.8503(3) 0.3126(2) 0.0259(8) Uani 1.00 d . . . C(12) C 0.2481(4) 0.9464(4) 0.3817(3) 0.0376(10) Uani 1.00 d . . . C(13) C 0.2998(4) 0.9261(4) 0.4572(3) 0.044(1) Uani 1.00 d . . . C(14) C 0.3111(4) 0.8121(4) 0.4624(2) 0.0352(9) Uani 1.00 d . . . C(15) C 0.2643(3) 0.7215(3) 0.3907(2) 0.0262(8) Uani 1.00 d . . . C(16) C 0.0319(4) 0.4232(4) 0.2116(3) 0.044(1) Uani 1.00 d . . . C(17) C 0.0514(4) 0.4098(4) 0.1332(3) 0.037(1) Uani 1.00 d . . . C(18) C -0.0766(4) 0.4458(4) 0.0829(2) 0.0350(10) Uani 1.00 d . . . C(19) C -0.0506(4) 0.5783(4) 0.1258(3) 0.0354(10) Uani 1.00 d . . . C(20) C -0.0688(4) 0.5909(4) 0.2016(3) 0.043(1) Uani 1.00 d . . . C(21) C -0.1068(4) 0.4662(5) 0.2073(3) 0.051(1) Uani 1.00 d . . . C(22) C -0.1896(4) 0.4020(5) 0.1176(3) 0.047(1) Uani 1.00 d . . . C(23) C 0.6075(3) 1.1110(3) 0.2384(2) 0.0239(8) Uani 1.00 d . . . C(24) C 0.5627(4) 1.1401(3) 0.1641(2) 0.0306(9) Uani 1.00 d . . . C(25) C 0.4400(4) 1.1837(3) 0.1416(3) 0.042(1) Uani 1.00 d . . . C(26) C 0.3548(4) 1.2002(4) 0.1921(3) 0.045(1) Uani 1.00 d . . . C(27) C 0.3956(4) 1.1751(4) 0.2661(3) 0.041(1) Uani 1.00 d . . . C(28) C 0.5185(4) 1.1314(3) 0.2882(3) 0.0318(9) Uani 1.00 d . . . C(29) C 0.8736(3) 1.1707(3) 0.3258(2) 0.0223(7) Uani 1.00 d . . . C(30) C 0.8437(4) 1.2614(3) 0.3846(2) 0.0270(8) Uani 1.00 d . . . C(31) C 0.9438(4) 1.3464(3) 0.4435(2) 0.0302(9) Uani 1.00 d . . . C(32) C 1.0799(4) 1.3460(3) 0.4453(2) 0.0287(8) Uani 1.00 d . . . C(33) C 1.1140(4) 1.2596(3) 0.3874(2) 0.0300(8) Uani 1.00 d . . . C(34) C 1.0128(4) 1.1738(3) 0.3292(2) 0.0280(8) Uani 1.00 d . . . C(35) C 0.7420(3) 0.9618(3) 0.3182(2) 0.0253(8) Uani 1.00 d . . . C(36) C 0.8550(4) 0.9414(3) 0.3745(2) 0.0339(9) Uani 1.00 d . . . C(37) C 0.8482(5) 0.8540(4) 0.4153(3) 0.047(1) Uani 1.00 d . . . C(38) C 0.7261(5) 0.7833(4) 0.4013(3) 0.050(1) Uani 1.00 d . . . C(39) C 0.6119(4) 0.8012(3) 0.3465(2) 0.040(1) Uani 1.00 d . . . C(40) C 0.6212(4) 0.8866(3) 0.3053(2) 0.0332(9) Uani 1.00 d . . . C(41) C 0.7954(3) 0.9945(3) 0.1822(2) 0.0258(8) Uani 1.00 d . . . C(42) C 0.8594(4) 1.0590(4) 0.1407(2) 0.0361(9) Uani 1.00 d . . . C(43) C 0.8872(5) 1.0064(5) 0.0674(3) 0.052(1) Uani 1.00 d . . . C(44) C 0.8505(5) 0.8857(5) 0.0327(3) 0.055(1) Uani 1.00 d . . . C(45) C 0.7877(4) 0.8196(4) 0.0705(3) 0.045(1) Uani 1.00 d . . . C(46) C 0.7613(4) 0.8731(3) 0.1447(2) 0.0315(9) Uani 1.00 d . . . B(1) B 0.7544(4) 1.0597(3) 0.2655(2) 0.0225(8) Uani 1.00 d . . . H(1) H 0.528(3) 0.503(3) 0.424(2) 0.0374(1) Uiso 1.00 d . . . H(2) H 0.677(3) 0.454(3) 0.342(2) 0.0343(1) Uiso 1.00 d . . . H(3) H 0.606(3) 0.451(3) 0.204(2) 0.0257(1) Uiso 1.00 d . . . H(4) H 0.478(4) 0.670(3) 0.044(2) 0.0439(1) Uiso 1.00 d . . . H(5) H 0.434(4) 0.872(3) 0.053(2) 0.0477(2) Uiso 1.00 d . . . H(6) H 0.292(4) 0.948(3) 0.124(2) 0.0385(1) Uiso 1.00 d . . . H(7) H 0.240(4) 1.020(3) 0.375(2) 0.0453(1) Uiso 1.00 d . . . H(8) H 0.328(3) 0.986(3) 0.501(2) 0.0238(1) Uiso 1.00 d . . . H(9) H 0.346(3) 0.788(3) 0.511(2) 0.0402(1) Uiso 1.00 d . . . H(10) H 0.064(4) 0.383(4) 0.248(3) 0.0578(2) Uiso 1.00 d . . . H(11) H 0.095(4) 0.367(3) 0.110(2) 0.0382(2) Uiso 1.00 d . . . H(12) H -0.090(3) 0.428(3) 0.031(2) 0.0216(1) Uiso 1.00 d . . . H(13) H -0.036(3) 0.636(3) 0.106(2) 0.0289(1) Uiso 1.00 d . . . H(14) H -0.074(4) 0.661(3) 0.237(2) 0.0423(1) Uiso 1.00 d . . . H(15) H -0.143(4) 0.453(4) 0.245(2) 0.0568(2) Uiso 1.00 d . . . H(16) H -0.202(4) 0.316(4) 0.107(3) 0.0686(2) Uiso 1.00 d . . . H(17) H -0.265(4) 0.440(3) 0.101(2) 0.0503(2) Uiso 1.00 d . . . H(18) H 0.616(3) 1.128(3) 0.126(2) 0.0389(1) Uiso 1.00 d . . . H(19) H 0.412(3) 1.198(3) 0.090(2) 0.0346(1) Uiso 1.00 d . . . H(20) H 0.271(4) 1.228(3) 0.173(2) 0.0501(1) Uiso 1.00 d . . . H(21) H 0.345(4) 1.180(4) 0.298(3) 0.0585(2) Uiso 1.00 d . . . H(22) H 0.544(3) 1.115(3) 0.336(2) 0.0294(1) Uiso 1.00 d . . . H(23) H 0.754(3) 1.264(3) 0.387(2) 0.0260(1) Uiso 1.00 d . . . H(24) H 0.917(3) 1.403(3) 0.480(2) 0.0220(1) Uiso 1.00 d . . . H(25) H 1.143(3) 1.402(3) 0.485(2) 0.0325(1) Uiso 1.00 d . . . H(26) H 1.207(4) 1.257(3) 0.386(2) 0.0497(1) Uiso 1.00 d . . . H(27) H 1.044(3) 1.113(3) 0.289(2) 0.0281(1) Uiso 1.00 d . . . H(28) H 0.935(3) 0.989(3) 0.385(2) 0.0240(1) Uiso 1.00 d . . . H(29) H 0.927(4) 0.846(3) 0.453(2) 0.0433(1) Uiso 1.00 d . . . H(30) H 0.724(4) 0.732(3) 0.429(2) 0.0532(2) Uiso 1.00 d . . . H(31) H 0.528(3) 0.750(3) 0.334(2) 0.0340(1) Uiso 1.00 d . . . H(32) H 0.546(3) 0.897(2) 0.270(2) 0.0124(1) Uiso 1.00 d . . . H(33) H 0.882(3) 1.142(3) 0.161(2) 0.0384(1) Uiso 1.00 d . . . H(34) H 0.924(4) 1.054(3) 0.038(2) 0.0529(2) Uiso 1.00 d . . . H(35) H 0.870(4) 0.851(4) -0.015(3) 0.0652(2) Uiso 1.00 d . . . H(36) H 0.762(3) 0.740(3) 0.049(2) 0.0342(1) Uiso 1.00 d . . . H(37) H 0.722(3) 0.824(2) 0.166(2) 0.0061(1) Uiso 1.00 d . . . 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) 0.0157(1) 0.0250(2) 0.0203(2) 0.0030(1) 0.0020(1) 0.0050(1) S(1) 0.0251(5) 0.0383(6) 0.0247(5) 0.0022(4) 0.0056(4) 0.0146(4) S(2) 0.0540(6) 0.0430(6) 0.0226(5) 0.0264(5) 0.0109(5) 0.0019(5) S(3) 0.0378(5) 0.0312(5) 0.0316(6) 0.0179(4) 0.0090(4) 0.0099(4) O(1) 0.033(1) 0.060(2) 0.027(1) 0.007(1) 0.004(1) 0.023(1) O(2) 0.048(3) 0.062(3) 0.037(3) 0.023(2) 0.020(2) 0.001(2) N(1) 0.018(1) 0.016(1) 0.025(2) 0.003(1) 0.000(1) 0.004(1) N(2) 0.019(1) 0.027(2) 0.015(1) 0.003(1) 0.001(1) 0.005(1) N(3) 0.020(1) 0.028(2) 0.019(2) 0.005(1) 0.007(1) 0.004(1) C(1) 0.023(2) 0.019(2) 0.025(2) -0.001(1) 0.002(1) 0.008(2) C(2) 0.026(2) 0.032(2) 0.031(2) 0.001(2) 0.002(2) 0.015(2) C(3) 0.020(2) 0.036(2) 0.046(3) 0.009(2) 0.001(2) 0.016(2) C(4) 0.029(2) 0.034(2) 0.038(2) 0.013(2) 0.012(2) 0.010(2) C(5) 0.027(2) 0.021(2) 0.024(2) 0.007(2) 0.004(2) 0.002(2) C(6) 0.020(2) 0.032(2) 0.015(2) 0.004(1) 0.001(1) 0.002(2) C(7) 0.028(2) 0.049(3) 0.021(2) -0.002(2) 0.009(2) 0.002(2) C(8) 0.051(3) 0.050(3) 0.027(2) -0.013(2) 0.014(2) 0.005(2) C(9) 0.051(3) 0.027(2) 0.032(2) -0.002(2) 0.006(2) 0.011(2) C(10) 0.024(2) 0.028(2) 0.018(2) 0.003(2) 0.000(1) 0.005(2) C(11) 0.025(2) 0.027(2) 0.026(2) 0.008(2) 0.010(2) 0.005(2) C(12) 0.050(2) 0.027(2) 0.033(2) 0.011(2) 0.012(2) 0.001(2) C(13) 0.054(3) 0.038(3) 0.029(2) 0.001(2) 0.010(2) -0.010(2) C(14) 0.042(2) 0.039(2) 0.022(2) 0.003(2) 0.011(2) 0.004(2) C(15) 0.021(2) 0.033(2) 0.026(2) 0.003(2) 0.010(2) 0.008(2) C(16) 0.028(2) 0.048(3) 0.051(3) -0.014(2) -0.009(2) 0.026(2) C(17) 0.025(2) 0.030(2) 0.043(3) 0.001(2) -0.003(2) -0.001(2) C(18) 0.028(2) 0.050(3) 0.017(2) -0.001(2) -0.004(2) 0.003(2) C(19) 0.017(2) 0.043(3) 0.044(3) 0.004(2) -0.001(2) 0.017(2) C(20) 0.020(2) 0.063(3) 0.035(3) 0.006(2) 0.006(2) -0.006(2) C(21) 0.026(2) 0.091(4) 0.029(2) -0.019(2) 0.003(2) 0.019(3) C(22) 0.026(2) 0.070(4) 0.037(3) -0.011(2) -0.004(2) 0.018(3) C(23) 0.023(2) 0.019(2) 0.026(2) 0.002(1) 0.005(2) 0.002(2) C(24) 0.031(2) 0.026(2) 0.036(2) 0.004(2) 0.007(2) 0.011(2) C(25) 0.042(2) 0.032(2) 0.046(3) 0.007(2) -0.003(2) 0.016(2) C(26) 0.031(2) 0.031(2) 0.066(3) 0.010(2) 0.003(2) 0.009(2) C(27) 0.027(2) 0.036(2) 0.054(3) 0.005(2) 0.015(2) -0.004(2) C(28) 0.029(2) 0.031(2) 0.030(2) 0.001(2) 0.007(2) 0.001(2) C(29) 0.026(2) 0.019(2) 0.025(2) 0.007(1) 0.010(2) 0.009(2) C(30) 0.025(2) 0.024(2) 0.033(2) 0.002(2) 0.012(2) 0.007(2) C(31) 0.035(2) 0.021(2) 0.034(2) 0.005(2) 0.017(2) -0.001(2) C(32) 0.028(2) 0.022(2) 0.031(2) -0.001(2) 0.002(2) 0.004(2) C(33) 0.023(2) 0.029(2) 0.039(2) 0.004(2) 0.013(2) 0.008(2) C(34) 0.029(2) 0.025(2) 0.031(2) 0.009(2) 0.013(2) 0.003(2) C(35) 0.031(2) 0.021(2) 0.019(2) 0.003(2) 0.004(2) 0.000(2) C(36) 0.029(2) 0.029(2) 0.037(2) -0.002(2) -0.001(2) 0.009(2) C(37) 0.048(3) 0.036(2) 0.049(3) 0.003(2) -0.010(2) 0.022(2) C(38) 0.064(3) 0.031(2) 0.045(3) -0.011(2) -0.008(2) 0.021(2) C(39) 0.047(3) 0.030(2) 0.034(2) -0.016(2) 0.000(2) 0.008(2) C(40) 0.036(2) 0.029(2) 0.028(2) -0.002(2) -0.004(2) 0.012(2) C(41) 0.027(2) 0.024(2) 0.025(2) 0.011(2) 0.005(2) 0.004(2) C(42) 0.043(2) 0.036(2) 0.030(2) 0.008(2) 0.017(2) 0.003(2) C(43) 0.061(3) 0.066(3) 0.029(3) 0.007(3) 0.022(2) 0.005(2) C(44) 0.044(3) 0.078(4) 0.033(3) 0.014(3) 0.014(2) -0.005(3) C(45) 0.036(2) 0.036(3) 0.040(3) 0.015(2) -0.005(2) -0.017(2) C(46) 0.027(2) 0.029(2) 0.033(2) 0.009(2) 0.002(2) 0.004(2) B(1) 0.025(2) 0.020(2) 0.021(2) 0.004(2) 0.005(2) 0.004(2) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) N(1) 2.069(3) . . yes Rh(1) N(2) 2.262(3) . . yes Rh(1) N(3) 2.232(2) . . yes Rh(1) C(16) 2.062(5) . . yes Rh(1) C(17) 2.066(4) . . yes Rh(1) C(19) 2.167(4) . . yes Rh(1) C(20) 2.170(4) . . yes S(1) O(1) 1.483(3) . . yes S(1) C(1) 1.807(4) . . yes S(1) C(15) 1.809(4) . . yes S(2) O(2) 1.419(4) . . yes S(2) C(5) 1.791(4) . . yes S(2) C(6) 1.806(4) . . yes S(3) C(10) 1.778(4) . . yes S(3) C(11) 1.776(4) . . yes N(1) C(1) 1.346(4) . . yes N(1) C(5) 1.342(5) . . yes N(2) C(6) 1.345(4) . . yes N(2) C(10) 1.349(5) . . yes N(3) C(11) 1.344(5) . . yes N(3) C(15) 1.339(5) . . yes C(1) C(2) 1.375(5) . . yes C(2) C(3) 1.376(6) . . yes C(3) C(4) 1.379(6) . . yes C(4) C(5) 1.385(5) . . yes C(6) C(7) 1.366(6) . . yes C(7) C(8) 1.374(7) . . yes C(8) C(9) 1.380(7) . . yes C(9) C(10) 1.389(6) . . yes C(11) C(12) 1.383(5) . . yes C(12) C(13) 1.379(6) . . yes C(13) C(14) 1.368(7) . . yes C(14) C(15) 1.378(5) . . yes C(16) C(17) 1.408(7) . . yes C(16) C(21) 1.522(6) . . yes C(17) C(18) 1.528(6) . . yes C(18) C(19) 1.517(6) . . yes C(18) C(22) 1.539(7) . . yes C(19) C(20) 1.357(7) . . yes C(20) C(21) 1.514(8) . . yes C(21) C(22) 1.552(5) . . yes C(23) C(24) 1.398(6) . . yes C(23) C(28) 1.399(6) . . yes C(23) B(1) 1.653(5) . . yes C(24) C(25) 1.385(6) . . yes C(25) C(26) 1.376(7) . . yes C(26) C(27) 1.367(7) . . yes C(27) C(28) 1.386(6) . . yes C(29) C(30) 1.394(5) . . yes C(29) C(34) 1.399(5) . . yes C(29) B(1) 1.652(4) . . yes C(30) C(31) 1.383(4) . . yes C(31) C(32) 1.377(5) . . yes C(32) C(33) 1.375(5) . . yes C(33) C(34) 1.389(4) . . yes C(35) C(36) 1.393(5) . . yes C(35) C(40) 1.393(5) . . yes C(35) B(1) 1.651(6) . . yes C(36) C(37) 1.389(7) . . yes C(37) C(38) 1.373(6) . . yes C(38) C(39) 1.375(6) . . yes C(39) C(40) 1.377(6) . . yes C(41) C(42) 1.397(6) . . yes C(41) C(46) 1.386(5) . . yes C(41) B(1) 1.638(6) . . yes C(42) C(43) 1.385(6) . . yes C(43) C(44) 1.374(7) . . yes C(44) C(45) 1.353(8) . . yes C(45) C(46) 1.395(6) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Rh(1) N(2) 85.6(1) . . . yes N(1) Rh(1) N(3) 85.64(9) . . . yes N(1) Rh(1) C(16) 96.2(1) . . . yes N(1) Rh(1) C(17) 98.0(1) . . . yes N(1) Rh(1) C(19) 160.7(1) . . . yes N(1) Rh(1) C(20) 155.5(2) . . . yes N(2) Rh(1) N(3) 81.1(1) . . . yes N(2) Rh(1) C(16) 156.4(1) . . . yes N(2) Rh(1) C(17) 116.5(2) . . . yes N(2) Rh(1) C(19) 92.0(1) . . . yes N(2) Rh(1) C(20) 117.7(2) . . . yes N(3) Rh(1) C(16) 122.5(2) . . . yes N(3) Rh(1) C(17) 162.2(2) . . . yes N(3) Rh(1) C(19) 112.9(1) . . . yes N(3) Rh(1) C(20) 90.4(1) . . . yes C(16) Rh(1) C(17) 39.9(2) . . . yes C(16) Rh(1) C(19) 78.5(2) . . . yes C(16) Rh(1) C(20) 65.8(2) . . . yes C(17) Rh(1) C(19) 66.0(2) . . . yes C(17) Rh(1) C(20) 79.0(2) . . . yes C(19) Rh(1) C(20) 36.5(2) . . . yes O(1) S(1) C(1) 105.5(2) . . . yes O(1) S(1) C(15) 105.8(1) . . . yes C(1) S(1) C(15) 95.7(2) . . . yes O(2) S(2) C(5) 108.3(2) . . . yes O(2) S(2) C(6) 111.3(2) . . . yes C(5) S(2) C(6) 98.0(1) . . . yes C(10) S(3) C(11) 99.9(2) . . . yes Rh(1) N(1) C(1) 120.5(2) . . . yes Rh(1) N(1) C(5) 122.6(2) . . . yes C(1) N(1) C(5) 116.8(3) . . . yes Rh(1) N(2) C(6) 119.3(2) . . . yes Rh(1) N(2) C(10) 124.6(2) . . . yes C(6) N(2) C(10) 116.1(3) . . . yes Rh(1) N(3) C(11) 125.4(2) . . . yes Rh(1) N(3) C(15) 117.7(2) . . . yes C(11) N(3) C(15) 116.8(3) . . . yes S(1) C(1) N(1) 116.0(2) . . . yes S(1) C(1) C(2) 120.0(3) . . . yes N(1) C(1) C(2) 123.9(3) . . . yes C(1) C(2) C(3) 117.9(4) . . . yes C(2) C(3) C(4) 119.9(4) . . . yes C(3) C(4) C(5) 118.3(4) . . . yes S(2) C(5) N(1) 116.9(2) . . . yes S(2) C(5) C(4) 119.9(3) . . . yes N(1) C(5) C(4) 123.1(3) . . . yes S(2) C(6) N(2) 116.3(3) . . . yes S(2) C(6) C(7) 118.2(3) . . . yes N(2) C(6) C(7) 125.2(3) . . . yes C(6) C(7) C(8) 117.7(4) . . . yes C(7) C(8) C(9) 119.3(5) . . . yes C(8) C(9) C(10) 119.2(4) . . . yes S(3) C(10) N(2) 118.7(3) . . . yes S(3) C(10) C(9) 119.0(3) . . . yes N(2) C(10) C(9) 122.2(3) . . . yes S(3) C(11) N(3) 118.6(2) . . . yes S(3) C(11) C(12) 119.2(3) . . . yes N(3) C(11) C(12) 122.1(3) . . . yes C(11) C(12) C(13) 119.2(4) . . . yes C(12) C(13) C(14) 119.8(4) . . . yes C(13) C(14) C(15) 117.2(4) . . . yes S(1) C(15) N(3) 115.9(2) . . . yes S(1) C(15) C(14) 119.1(3) . . . yes N(3) C(15) C(14) 124.8(4) . . . yes Rh(1) C(16) C(17) 70.2(3) . . . yes Rh(1) C(16) C(21) 100.0(3) . . . yes C(17) C(16) C(21) 106.0(4) . . . yes Rh(1) C(17) C(16) 69.9(2) . . . yes Rh(1) C(17) C(18) 99.6(3) . . . yes C(16) C(17) C(18) 105.4(4) . . . yes C(17) C(18) C(19) 98.5(3) . . . yes C(17) C(18) C(22) 102.4(4) . . . yes C(19) C(18) C(22) 101.4(4) . . . yes Rh(1) C(19) C(18) 95.8(2) . . . yes Rh(1) C(19) C(20) 71.9(2) . . . yes C(18) C(19) C(20) 107.3(4) . . . yes Rh(1) C(20) C(19) 71.6(2) . . . yes Rh(1) C(20) C(21) 95.7(3) . . . yes C(19) C(20) C(21) 106.3(4) . . . yes C(16) C(21) C(20) 98.5(3) . . . yes C(16) C(21) C(22) 102.1(4) . . . yes C(20) C(21) C(22) 101.7(4) . . . yes C(18) C(22) C(21) 92.5(3) . . . yes C(24) C(23) C(28) 114.2(3) . . . yes C(24) C(23) B(1) 122.8(3) . . . yes C(28) C(23) B(1) 123.1(3) . . . yes C(23) C(24) C(25) 122.8(4) . . . yes C(24) C(25) C(26) 120.9(4) . . . yes C(25) C(26) C(27) 118.4(4) . . . yes C(26) C(27) C(28) 120.4(5) . . . yes C(23) C(28) C(27) 123.4(4) . . . yes C(30) C(29) C(34) 114.9(3) . . . yes C(30) C(29) B(1) 121.2(3) . . . yes C(34) C(29) B(1) 123.4(3) . . . yes C(29) C(30) C(31) 122.9(3) . . . yes C(30) C(31) C(32) 120.6(3) . . . yes C(31) C(32) C(33) 118.6(3) . . . yes C(32) C(33) C(34) 120.3(4) . . . yes C(29) C(34) C(33) 122.8(3) . . . yes C(36) C(35) C(40) 114.6(4) . . . yes C(36) C(35) B(1) 122.3(3) . . . yes C(40) C(35) B(1) 123.0(3) . . . yes C(35) C(36) C(37) 123.0(4) . . . yes C(36) C(37) C(38) 120.2(4) . . . yes C(37) C(38) C(39) 118.6(5) . . . yes C(38) C(39) C(40) 120.4(4) . . . yes C(35) C(40) C(39) 123.2(3) . . . yes C(42) C(41) C(46) 115.0(4) . . . yes C(42) C(41) B(1) 122.1(3) . . . yes C(46) C(41) B(1) 122.7(4) . . . yes C(41) C(42) C(43) 122.9(4) . . . yes C(42) C(43) C(44) 119.6(5) . . . yes C(43) C(44) C(45) 119.7(5) . . . yes C(44) C(45) C(46) 120.4(4) . . . yes C(41) C(46) C(45) 122.4(4) . . . yes C(23) B(1) C(29) 109.6(3) . . . yes C(23) B(1) C(35) 111.4(3) . . . yes C(23) B(1) C(41) 108.4(3) . . . yes C(29) B(1) C(35) 107.0(3) . . . yes C(29) B(1) C(41) 111.6(3) . . . yes C(35) B(1) C(41) 108.9(3) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh(1) N(1) C(1) S(1) 2.6(3) . . . . yes Rh(1) N(1) C(1) C(2) 179.9(3) . . . . yes Rh(1) N(1) C(5) S(2) -5.2(3) . . . . yes Rh(1) N(1) C(5) C(4) 179.8(2) . . . . yes Rh(1) N(2) C(6) S(2) 3.7(3) . . . . yes Rh(1) N(2) C(6) C(7) 177.0(2) . . . . yes Rh(1) N(2) C(10) S(3) 1.4(3) . . . . yes Rh(1) N(2) C(10) C(9) -175.9(2) . . . . yes Rh(1) N(3) C(11) S(3) 4.2(4) . . . . yes Rh(1) N(3) C(11) C(12) -179.0(3) . . . . yes Rh(1) N(3) C(15) S(1) -6.8(3) . . . . yes Rh(1) N(3) C(15) C(14) 178.8(3) . . . . yes Rh(1) C(16) C(17) C(18) -94.8(3) . . . . yes Rh(1) C(16) C(21) C(20) 1.7(3) . . . . yes Rh(1) C(16) C(21) C(22) 105.8(4) . . . . yes Rh(1) C(17) C(16) C(21) 95.1(3) . . . . yes Rh(1) C(17) C(18) C(19) -2.4(4) . . . . yes Rh(1) C(17) C(18) C(22) -106.1(3) . . . . yes Rh(1) C(19) C(18) C(17) 2.2(3) . . . . yes Rh(1) C(19) C(18) C(22) 106.8(3) . . . . yes Rh(1) C(19) C(20) C(21) -90.7(3) . . . . yes Rh(1) C(20) C(19) C(18) 90.6(3) . . . . yes Rh(1) C(20) C(21) C(16) -1.6(3) . . . . yes Rh(1) C(20) C(21) C(22) -106.0(3) . . . . yes S(1) C(1) N(1) C(5) 179.6(2) . . . . yes S(1) C(1) C(2) C(3) 178.8(3) . . . . yes S(1) C(15) N(3) C(11) 176.3(3) . . . . yes S(1) C(15) C(14) C(13) -173.7(3) . . . . yes S(2) C(5) N(1) C(1) 177.9(2) . . . . yes S(2) C(5) C(4) C(3) -176.1(3) . . . . yes S(2) C(6) N(2) C(10) -177.5(2) . . . . yes S(2) C(6) C(7) C(8) 173.3(2) . . . . yes S(3) C(10) N(2) C(6) -177.4(2) . . . . yes S(3) C(10) C(9) C(8) -179.9(3) . . . . yes S(3) C(11) N(3) C(15) -179.1(3) . . . . yes S(3) C(11) C(12) C(13) 177.2(3) . . . . yes O(1) S(1) C(1) N(1) -175.4(2) . . . . yes O(1) S(1) C(1) C(2) 7.3(3) . . . . yes O(1) S(1) C(15) N(3) 175.1(3) . . . . yes O(1) S(1) C(15) C(14) -10.1(4) . . . . yes O(2) S(2) C(5) N(1) -177.8(3) . . . . yes O(2) S(2) C(5) C(4) -2.6(4) . . . . yes O(2) S(2) C(6) N(2) -175.9(2) . . . . yes O(2) S(2) C(6) C(7) 10.3(3) . . . . yes N(1) Rh(1) N(2) C(6) 46.8(2) . . . . yes N(1) Rh(1) N(2) C(10) -131.9(2) . . . . yes N(1) Rh(1) N(3) C(11) 128.8(3) . . . . yes N(1) Rh(1) N(3) C(15) -47.9(3) . . . . yes N(1) Rh(1) C(16) C(17) -95.1(2) . . . . yes N(1) Rh(1) C(16) C(21) 161.4(3) . . . . yes N(1) Rh(1) C(17) C(16) 90.1(2) . . . . yes N(1) Rh(1) C(17) C(18) -167.0(3) . . . . yes N(1) Rh(1) C(19) C(18) 34.0(6) . . . . yes N(1) Rh(1) C(19) C(20) 140.3(4) . . . . yes N(1) Rh(1) C(20) C(19) -149.4(3) . . . . yes N(1) Rh(1) C(20) C(21) -44.1(4) . . . . yes N(1) C(1) S(1) C(15) -67.2(2) . . . . yes N(1) C(1) C(2) C(3) 1.7(5) . . . . yes N(1) C(5) S(2) C(6) 66.6(3) . . . . yes N(1) C(5) C(4) C(3) -1.2(5) . . . . yes N(2) Rh(1) N(1) C(1) 131.2(2) . . . . yes N(2) Rh(1) N(1) C(5) -45.6(2) . . . . yes N(2) Rh(1) N(3) C(11) 42.6(3) . . . . yes N(2) Rh(1) N(3) C(15) -134.1(3) . . . . yes N(2) Rh(1) C(16) C(17) -2.0(5) . . . . yes N(2) Rh(1) C(16) C(21) -105.5(4) . . . . yes N(2) Rh(1) C(17) C(16) 179.1(2) . . . . yes N(2) Rh(1) C(17) C(18) -77.9(3) . . . . yes N(2) Rh(1) C(19) C(18) 116.5(3) . . . . yes N(2) Rh(1) C(19) C(20) -137.3(3) . . . . yes N(2) Rh(1) C(20) C(19) 50.0(3) . . . . yes N(2) Rh(1) C(20) C(21) 155.3(2) . . . . yes N(2) C(6) S(2) C(5) -62.6(2) . . . . yes N(2) C(6) C(7) C(8) 0.2(5) . . . . yes N(2) C(10) S(3) C(11) 56.8(2) . . . . yes N(2) C(10) C(9) C(8) -2.5(5) . . . . yes N(3) Rh(1) N(1) C(1) 49.8(2) . . . . yes N(3) Rh(1) N(1) C(5) -127.0(2) . . . . yes N(3) Rh(1) N(2) C(6) 133.0(2) . . . . yes N(3) Rh(1) N(2) C(10) -45.7(2) . . . . yes N(3) Rh(1) C(16) C(17) 176.1(2) . . . . yes N(3) Rh(1) C(16) C(21) 72.6(3) . . . . yes N(3) Rh(1) C(17) C(16) -10.7(6) . . . . yes N(3) Rh(1) C(17) C(18) 92.3(5) . . . . yes N(3) Rh(1) C(19) C(18) -162.4(2) . . . . yes N(3) Rh(1) C(19) C(20) -56.1(3) . . . . yes N(3) Rh(1) C(20) C(19) 130.2(3) . . . . yes N(3) Rh(1) C(20) C(21) -124.5(2) . . . . yes N(3) C(11) S(3) C(10) -60.5(3) . . . . yes N(3) C(11) C(12) C(13) 0.5(6) . . . . yes N(3) C(15) S(1) C(1) 67.3(3) . . . . yes N(3) C(15) C(14) C(13) 0.5(6) . . . . yes C(1) S(1) C(15) C(14) -118.0(3) . . . . yes C(1) N(1) Rh(1) C(16) -72.5(3) . . . . yes C(1) N(1) Rh(1) C(17) -112.6(3) . . . . yes C(1) N(1) Rh(1) C(19) -145.3(4) . . . . yes C(1) N(1) Rh(1) C(20) -31.6(4) . . . . yes C(1) N(1) C(5) C(4) 2.9(5) . . . . yes C(1) C(2) C(3) C(4) 0.2(5) . . . . yes C(2) C(1) S(1) C(15) 115.5(3) . . . . yes C(2) C(1) N(1) C(5) -3.2(5) . . . . yes C(2) C(3) C(4) C(5) -0.4(5) . . . . yes C(4) C(5) S(2) C(6) -118.3(3) . . . . yes C(5) S(2) C(6) C(7) 123.6(3) . . . . yes C(5) N(1) Rh(1) C(16) 110.7(3) . . . . yes C(5) N(1) Rh(1) C(17) 70.6(3) . . . . yes C(5) N(1) Rh(1) C(19) 37.9(6) . . . . yes C(5) N(1) Rh(1) C(20) 151.6(3) . . . . yes C(6) N(2) Rh(1) C(16) -48.6(4) . . . . yes C(6) N(2) Rh(1) C(17) -50.0(2) . . . . yes C(6) N(2) Rh(1) C(19) -114.1(2) . . . . yes C(6) N(2) Rh(1) C(20) -141.2(2) . . . . yes C(6) N(2) C(10) C(9) 5.3(4) . . . . yes C(6) C(7) C(8) C(9) 2.9(5) . . . . yes C(7) C(6) N(2) C(10) -4.2(4) . . . . yes C(7) C(8) C(9) C(10) -1.7(5) . . . . yes C(9) C(10) S(3) C(11) -125.8(3) . . . . yes C(10) S(3) C(11) C(12) 122.6(3) . . . . yes C(10) N(2) Rh(1) C(16) 132.7(3) . . . . yes C(10) N(2) Rh(1) C(17) 131.3(2) . . . . yes C(10) N(2) Rh(1) C(19) 67.2(2) . . . . yes C(10) N(2) Rh(1) C(20) 40.1(3) . . . . yes C(11) N(3) Rh(1) C(16) -136.7(3) . . . . yes C(11) N(3) Rh(1) C(17) -128.5(5) . . . . yes C(11) N(3) Rh(1) C(19) -45.9(3) . . . . yes C(11) N(3) Rh(1) C(20) -75.4(3) . . . . yes C(11) N(3) C(15) C(14) 1.9(5) . . . . yes C(11) C(12) C(13) C(14) 2.0(7) . . . . yes C(12) C(11) N(3) C(15) -2.3(5) . . . . yes C(12) C(13) C(14) C(15) -2.4(7) . . . . yes C(15) N(3) Rh(1) C(16) 46.6(3) . . . . yes C(15) N(3) Rh(1) C(17) 54.8(5) . . . . yes C(15) N(3) Rh(1) C(19) 137.4(3) . . . . yes C(15) N(3) Rh(1) C(20) 107.9(3) . . . . yes C(16) Rh(1) C(17) C(18) 103.0(4) . . . . yes C(16) Rh(1) C(19) C(18) -41.7(3) . . . . yes C(16) Rh(1) C(19) C(20) 64.6(3) . . . . yes C(16) Rh(1) C(20) C(19) -104.0(3) . . . . yes C(16) Rh(1) C(20) C(21) 1.3(2) . . . . yes C(16) C(17) Rh(1) C(19) -101.2(3) . . . . yes C(16) C(17) Rh(1) C(20) -65.3(3) . . . . yes C(16) C(17) C(18) C(19) 69.3(4) . . . . yes C(16) C(17) C(18) C(22) -34.4(4) . . . . yes C(16) C(21) C(20) C(19) 70.8(4) . . . . yes C(16) C(21) C(22) C(18) -51.1(5) . . . . yes C(17) Rh(1) C(16) C(21) -103.5(4) . . . . yes C(17) Rh(1) C(19) C(18) -1.8(3) . . . . yes C(17) Rh(1) C(19) C(20) 104.5(3) . . . . yes C(17) Rh(1) C(20) C(19) -64.3(3) . . . . yes C(17) Rh(1) C(20) C(21) 41.0(3) . . . . yes C(17) C(16) Rh(1) C(19) 66.1(2) . . . . yes C(17) C(16) Rh(1) C(20) 102.2(3) . . . . yes C(17) C(16) C(21) C(20) -70.4(4) . . . . yes C(17) C(16) C(21) C(22) 33.7(5) . . . . yes C(17) C(18) C(19) C(20) -70.6(4) . . . . yes C(17) C(18) C(22) C(21) 51.3(4) . . . . yes C(18) C(17) Rh(1) C(19) 1.8(3) . . . . yes C(18) C(17) Rh(1) C(20) 37.7(3) . . . . yes C(18) C(17) C(16) C(21) 0.3(4) . . . . yes C(18) C(19) Rh(1) C(20) -106.3(4) . . . . yes C(18) C(19) C(20) C(21) -0.1(4) . . . . yes C(18) C(22) C(21) C(20) 50.4(4) . . . . yes C(19) Rh(1) C(16) C(21) -37.4(3) . . . . yes C(19) Rh(1) C(20) C(21) 105.3(4) . . . . yes C(19) C(18) C(22) C(21) -50.1(4) . . . . yes C(19) C(20) C(21) C(22) -33.5(4) . . . . yes C(20) Rh(1) C(16) C(21) -1.3(2) . . . . yes C(20) C(19) C(18) C(22) 34.0(4) . . . . yes C(23) C(24) C(25) C(26) -0.4(5) . . . . yes C(23) C(28) C(27) C(26) 0.4(6) . . . . yes C(23) B(1) C(29) C(30) 38.8(5) . . . . yes C(23) B(1) C(29) C(34) -149.5(4) . . . . yes C(23) B(1) C(35) C(36) -153.7(3) . . . . yes C(23) B(1) C(35) C(40) 31.6(4) . . . . yes C(23) B(1) C(41) C(42) 81.7(4) . . . . yes C(23) B(1) C(41) C(46) -93.8(4) . . . . yes C(24) C(23) C(28) C(27) 0.8(5) . . . . yes C(24) C(23) B(1) C(29) 96.6(4) . . . . yes C(24) C(23) B(1) C(35) -145.2(3) . . . . yes C(24) C(23) B(1) C(41) -25.4(4) . . . . yes C(24) C(25) C(26) C(27) 1.6(5) . . . . yes C(25) C(24) C(23) C(28) -0.8(5) . . . . yes C(25) C(24) C(23) B(1) -179.6(3) . . . . yes C(25) C(26) C(27) C(28) -1.6(5) . . . . yes C(27) C(28) C(23) B(1) 179.6(3) . . . . yes C(28) C(23) B(1) C(29) -82.1(4) . . . . yes C(28) C(23) B(1) C(35) 36.1(4) . . . . yes C(28) C(23) B(1) C(41) 155.9(3) . . . . yes C(29) C(30) C(31) C(32) 1.4(7) . . . . yes C(29) C(34) C(33) C(32) 0.5(7) . . . . yes C(29) B(1) C(35) C(36) -34.0(4) . . . . yes C(29) B(1) C(35) C(40) 151.4(3) . . . . yes C(29) B(1) C(41) C(42) -39.1(5) . . . . yes C(29) B(1) C(41) C(46) 145.4(3) . . . . yes C(30) C(29) C(34) C(33) 0.8(6) . . . . yes C(30) C(29) B(1) C(35) -82.1(4) . . . . yes C(30) C(29) B(1) C(41) 158.9(3) . . . . yes C(30) C(31) C(32) C(33) 0.0(6) . . . . yes C(31) C(30) C(29) C(34) -1.7(6) . . . . yes C(31) C(30) C(29) B(1) 170.7(4) . . . . yes C(31) C(32) C(33) C(34) -0.9(6) . . . . yes C(33) C(34) C(29) B(1) -171.4(4) . . . . yes C(34) C(29) B(1) C(35) 89.7(4) . . . . yes C(34) C(29) B(1) C(41) -29.4(5) . . . . yes C(35) C(36) C(37) C(38) -0.3(7) . . . . yes C(35) C(40) C(39) C(38) -2.5(6) . . . . yes C(35) B(1) C(41) C(42) -156.9(3) . . . . yes C(35) B(1) C(41) C(46) 27.6(4) . . . . yes C(36) C(35) C(40) C(39) 2.0(5) . . . . yes C(36) C(35) B(1) C(41) 86.8(4) . . . . yes C(36) C(37) C(38) C(39) -0.1(7) . . . . yes C(37) C(36) C(35) C(40) -0.6(6) . . . . yes C(37) C(36) C(35) B(1) -175.7(4) . . . . yes C(37) C(38) C(39) C(40) 1.4(6) . . . . yes C(39) C(40) C(35) B(1) 177.0(4) . . . . yes C(40) C(35) B(1) C(41) -87.9(4) . . . . yes C(41) C(42) C(43) C(44) 0.3(7) . . . . yes C(41) C(46) C(45) C(44) 1.0(6) . . . . yes C(42) C(41) C(46) C(45) -0.6(5) . . . . yes C(42) C(43) C(44) C(45) 0.0(7) . . . . yes C(43) C(42) C(41) C(46) 0.0(6) . . . . yes C(43) C(42) C(41) B(1) -175.9(4) . . . . yes C(43) C(44) C(45) C(46) -0.7(7) . . . . yes C(45) C(46) C(41) B(1) 175.2(3) . . . . yes C(45) C(46) C(41) B(1) 175.2(3) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) C(32) 3.480(4) . 1_445 ? O(1) C(2) 3.069(5) . 2_666 ? O(1) C(32) 3.414(4) . 1_445 ? O(1) C(31) 3.524(5) . 2_676 ? O(1) C(3) 3.533(5) . 2_666 ? O(2) O(2) 2.876(9) . 2_665 ? O(2) C(7) 3.287(6) . 2_665 ? O(2) C(22) 3.542(6) . 1_655 ? C(4) C(25) 3.332(5) . 1_545 ? C(4) C(26) 3.406(5) . 1_545 ? C(5) C(26) 3.460(5) . 1_545 ? C(7) C(22) 3.464(5) . 2_565 ? C(19) C(45) 3.579(7) . 1_455 ? C(25) C(44) 3.556(6) . 2_675 ? C(31) C(31) 3.591(7) . 2_786 ? #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_6[(Py3S3O3)Rh(nbd)](BPh4) _database_code_depnum_ccdc_archive 'CCDC 266666' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46 H37 B N3 O3 S3 Rh ' _chemical_formula_moiety '[(Py3S3O3)Rh(nbd)](BPh4)' _chemical_formula_weight 889.71 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 14.274(2) _cell_length_b 16.733(2) _cell_length_c 16.190(2) _cell_angle_alpha 90 _cell_angle_beta 95.333(3) _cell_angle_gamma 90 _cell_volume 3850.1(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 14017 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824.00 _exptl_absorpt_coefficient_mu 0.654 _exptl_absorpt_correction_type Coppens_numerical _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.867 _exptl_absorpt_correction_T_max 0.921 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 38044 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_theta_min 4.05 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out 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 8726 _reflns_number_gt 6610 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0640 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8726 _refine_ls_number_parameters 662 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 0.69 _refine_diff_density_min -0.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; Rh Rh -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.21922(1) 0.30077(1) 0.66150(1) 0.01691(6) Uani 1.00 1 d . . . S(1) S 0.03149(5) 0.35844(5) 0.54803(5) 0.0321(2) Uani 1.00 1 d . . . S(2) S 0.18246(5) 0.14180(4) 0.76250(5) 0.0273(2) Uani 1.00 1 d . . . S(3) S 0.26683(5) 0.44828(4) 0.80739(4) 0.0231(2) Uani 1.00 1 d . . . O(1) O -0.0582(2) 0.3814(2) 0.5043(2) 0.0583(7) Uani 1.00 1 d . . . O(2) O 0.1548(2) 0.0717(1) 0.8104(1) 0.0409(5) Uani 1.00 1 d . . . O(3) O 0.2716(1) 0.5107(1) 0.8722(1) 0.0379(5) Uani 1.00 1 d . . . N(1) N 0.0892(1) 0.2432(1) 0.6568(1) 0.0193(5) Uani 1.00 1 d . . . N(2) N 0.2163(1) 0.2948(1) 0.8010(1) 0.0188(5) Uani 1.00 1 d . . . N(3) N 0.1367(1) 0.4140(1) 0.6816(1) 0.0192(5) Uani 1.00 1 d . . . C(1) C 0.0127(2) 0.2722(2) 0.6123(2) 0.0224(6) Uani 1.00 1 d . . . C(2) C -0.0752(2) 0.2379(2) 0.6108(2) 0.0287(7) Uani 1.00 1 d . . . C(3) C -0.0856(2) 0.1711(2) 0.6586(2) 0.0357(8) Uani 1.00 1 d . . . C(4) C -0.0086(2) 0.1400(2) 0.7057(2) 0.0324(7) Uani 1.00 1 d . . . C(5) C 0.0770(2) 0.1781(2) 0.7032(2) 0.0229(6) Uani 1.00 1 d . . . C(6) C 0.1897(2) 0.2261(2) 0.8335(2) 0.0216(6) Uani 1.00 1 d . . . C(7) C 0.1738(2) 0.2155(2) 0.9156(2) 0.0295(7) Uani 1.00 1 d . . . C(8) C 0.1851(2) 0.2811(2) 0.9670(2) 0.0297(7) Uani 1.00 1 d . . . C(9) C 0.2112(2) 0.3537(2) 0.9355(2) 0.0250(6) Uani 1.00 1 d . . . C(10) C 0.2258(2) 0.3574(2) 0.8524(2) 0.0186(6) Uani 1.00 1 d . . . C(11) C 0.1578(2) 0.4659(2) 0.7432(2) 0.0204(6) Uani 1.00 1 d . . . C(12) C 0.1040(2) 0.5314(2) 0.7582(2) 0.0275(7) Uani 1.00 1 d . . . C(13) C 0.0223(2) 0.5443(2) 0.7067(2) 0.0331(7) Uani 1.00 1 d . . . C(14) C -0.0027(2) 0.4911(2) 0.6432(2) 0.0294(7) Uani 1.00 1 d . . . C(15) C 0.0564(2) 0.4272(2) 0.6341(2) 0.0231(6) Uani 1.00 1 d . . . C(16) C 0.2483(2) 0.2741(2) 0.5410(2) 0.0234(6) Uani 1.00 1 d . . . C(17) C 0.2871(2) 0.2143(2) 0.5960(2) 0.0214(6) Uani 1.00 1 d . . . C(18) C 0.3900(2) 0.2392(2) 0.6183(2) 0.0279(7) Uani 1.00 1 d . . . C(19) C 0.3725(2) 0.3115(2) 0.6716(2) 0.0260(7) Uani 1.00 1 d . . . C(20) C 0.3347(2) 0.3699(2) 0.6198(2) 0.0231(6) Uani 1.00 1 d . . . C(21) C 0.3275(2) 0.3342(2) 0.5322(2) 0.0240(6) Uani 1.00 1 d . . . C(22) C 0.4142(2) 0.2797(2) 0.5375(2) 0.0286(7) Uani 1.00 1 d . . . C(23) C -0.3958(2) 0.3511(2) 0.8377(2) 0.0181(6) Uani 1.00 1 d . . . C(24) C -0.4535(2) 0.2908(2) 0.8649(2) 0.0236(6) Uani 1.00 1 d . . . C(25) C -0.5290(2) 0.3067(2) 0.9113(2) 0.0290(7) Uani 1.00 1 d . . . C(26) C -0.5485(2) 0.3838(2) 0.9329(2) 0.0311(7) Uani 1.00 1 d . . . C(27) C -0.4951(2) 0.4459(2) 0.9061(2) 0.0298(7) Uani 1.00 1 d . . . C(28) C -0.4209(2) 0.4286(2) 0.8597(2) 0.0245(6) Uani 1.00 1 d . . . C(29) C -0.2073(2) 0.3614(1) 0.8401(2) 0.0172(5) Uani 1.00 1 d . . . C(30) C -0.2036(2) 0.4026(2) 0.9153(2) 0.0197(6) Uani 1.00 1 d . . . C(31) C -0.1197(2) 0.4268(2) 0.9587(2) 0.0263(7) Uani 1.00 1 d . . . C(32) C -0.0350(2) 0.4105(2) 0.9282(2) 0.0296(7) Uani 1.00 1 d . . . C(33) C -0.0350(2) 0.3670(2) 0.8557(2) 0.0285(7) Uani 1.00 1 d . . . C(34) C -0.1192(2) 0.3428(2) 0.8138(2) 0.0221(6) Uani 1.00 1 d . . . C(35) C -0.3017(2) 0.2412(2) 0.7583(2) 0.0160(5) Uani 1.00 1 d . . . C(36) C -0.2520(2) 0.1840(2) 0.8080(2) 0.0214(6) Uani 1.00 1 d . . . C(37) C -0.2535(2) 0.1030(2) 0.7894(2) 0.0266(7) Uani 1.00 1 d . . . C(38) C -0.3050(2) 0.0754(2) 0.7186(2) 0.0268(7) Uani 1.00 1 d . . . C(39) C -0.3547(2) 0.1297(2) 0.6679(2) 0.0256(6) Uani 1.00 1 d . . . C(40) C -0.3534(2) 0.2107(2) 0.6877(2) 0.0205(6) Uani 1.00 1 d . . . C(41) C -0.3205(2) 0.3884(2) 0.6972(2) 0.0175(6) Uani 1.00 1 d . . . C(42) C -0.2499(2) 0.3965(2) 0.6437(2) 0.0237(6) Uani 1.00 1 d . . . C(43) C -0.2642(2) 0.4317(2) 0.5657(2) 0.0266(7) Uani 1.00 1 d . . . C(44) C -0.3518(2) 0.4619(2) 0.5387(2) 0.0283(7) Uani 1.00 1 d . . . C(45) C -0.4229(2) 0.4572(2) 0.5899(2) 0.0316(7) Uani 1.00 1 d . . . C(46) C -0.4068(2) 0.4207(2) 0.6671(2) 0.0258(6) Uani 1.00 1 d . . . B(1) B -0.3061(2) 0.3359(2) 0.7843(2) 0.0166(6) Uani 1.00 1 d . . . H(1) H -0.126(2) 0.261(2) 0.579(2) 0.02713(10) Uiso 1.00 1 d . . . H(2) H -0.143(2) 0.147(2) 0.660(2) 0.0498(1) Uiso 1.00 1 d . . . H(3) H -0.009(2) 0.095(2) 0.738(2) 0.0279(1) Uiso 1.00 1 d . . . H(4) H 0.158(2) 0.166(2) 0.932(2) 0.0363(1) Uiso 1.00 1 d . . . H(5) H 0.176(2) 0.278(2) 1.024(2) 0.0374(1) Uiso 1.00 1 d . . . H(6) H 0.220(2) 0.398(2) 0.967(2) 0.01922(9) Uiso 1.00 1 d . . . H(7) H 0.124(2) 0.566(2) 0.804(2) 0.02798(10) Uiso 1.00 1 d . . . H(8) H -0.016(2) 0.587(2) 0.714(2) 0.02877(10) Uiso 1.00 1 d . . . H(9) H -0.057(2) 0.496(2) 0.609(2) 0.01998(9) Uiso 1.00 1 d . . . H(10) H 0.197(2) 0.267(2) 0.502(2) 0.02513(10) Uiso 1.00 1 d . . . H(11) H 0.264(2) 0.162(2) 0.599(2) 0.02345(9) Uiso 1.00 1 d . . . H(12) H 0.431(2) 0.201(2) 0.642(2) 0.02689(9) Uiso 1.00 1 d . . . H(13) H 0.393(2) 0.315(2) 0.724(2) 0.02273(10) Uiso 1.00 1 d . . . H(14) H 0.327(2) 0.421(2) 0.630(2) 0.02420(10) Uiso 1.00 1 d . . . H(15) H 0.316(2) 0.371(2) 0.490(2) 0.02353(9) Uiso 1.00 1 d . . . H(16) H 0.415(2) 0.246(2) 0.493(2) 0.02183(9) Uiso 1.00 1 d . . . H(17) H 0.472(2) 0.309(2) 0.544(2) 0.03086(10) Uiso 1.00 1 d . . . H(18) H -0.443(1) 0.238(1) 0.851(1) 0.00763(8) Uiso 1.00 1 d . . . H(19) H -0.565(2) 0.259(2) 0.925(2) 0.02428(9) Uiso 1.00 1 d . . . H(20) H -0.602(2) 0.396(2) 0.966(2) 0.0510(1) Uiso 1.00 1 d . . . H(21) H -0.509(2) 0.501(2) 0.918(2) 0.02737(10) Uiso 1.00 1 d . . . H(22) H -0.389(2) 0.469(2) 0.843(2) 0.0312(1) Uiso 1.00 1 d . . . H(23) H -0.257(2) 0.414(1) 0.940(1) 0.01115(8) Uiso 1.00 1 d . . . H(24) H -0.122(2) 0.454(2) 1.009(2) 0.02070(9) Uiso 1.00 1 d . . . H(25) H 0.023(2) 0.428(2) 0.956(2) 0.0434(1) Uiso 1.00 1 d . . . H(26) H 0.020(2) 0.352(2) 0.835(2) 0.02158(9) Uiso 1.00 1 d . . . H(27) H -0.118(2) 0.312(2) 0.768(2) 0.02189(9) Uiso 1.00 1 d . . . H(28) H -0.216(2) 0.202(2) 0.855(2) 0.02109(9) Uiso 1.00 1 d . . . H(29) H -0.219(2) 0.068(2) 0.823(2) 0.02704(10) Uiso 1.00 1 d . . . H(30) H -0.306(2) 0.020(2) 0.709(2) 0.02278(9) Uiso 1.00 1 d . . . H(31) H -0.391(2) 0.111(2) 0.621(2) 0.0301(1) Uiso 1.00 1 d . . . H(32) H -0.391(2) 0.246(1) 0.654(1) 0.01415(8) Uiso 1.00 1 d . . . H(33) H -0.190(2) 0.378(1) 0.660(1) 0.01730(9) Uiso 1.00 1 d . . . H(34) H -0.214(2) 0.432(2) 0.531(2) 0.02623(10) Uiso 1.00 1 d . . . H(35) H -0.361(2) 0.484(2) 0.487(2) 0.0324(1) Uiso 1.00 1 d . . . H(36) H -0.485(2) 0.477(2) 0.574(2) 0.02458(9) Uiso 1.00 1 d . . . H(37) H -0.455(2) 0.417(1) 0.698(2) 0.01649(9) Uiso 1.00 1 d . . . 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) 0.0201(1) 0.0138(1) 0.0170(1) -0.00147(9) 0.00230(7) -0.0001(1) S(1) 0.0385(4) 0.0271(4) 0.0280(4) 0.0030(3) -0.0109(3) 0.0004(3) S(2) 0.0405(4) 0.0138(4) 0.0280(4) 0.0023(3) 0.0051(3) 0.0013(3) S(3) 0.0291(4) 0.0152(4) 0.0246(4) -0.0026(3) -0.0008(3) -0.0028(3) O(1) 0.052(2) 0.065(2) 0.056(2) 0.011(1) -0.008(1) 0.001(1) O(2) 0.066(2) 0.018(1) 0.039(1) -0.001(1) 0.010(1) 0.0073(10) O(3) 0.048(1) 0.026(1) 0.038(1) -0.001(1) -0.001(1) -0.0090(10) N(1) 0.023(1) 0.017(1) 0.019(1) -0.0017(9) 0.0042(9) -0.0032(10) N(2) 0.019(1) 0.015(1) 0.022(1) 0.0007(10) 0.0017(9) 0.002(1) N(3) 0.022(1) 0.017(1) 0.019(1) -0.0002(9) 0.0025(9) 0.0015(10) C(1) 0.024(1) 0.022(1) 0.021(1) -0.001(1) 0.004(1) -0.009(1) C(2) 0.022(2) 0.038(2) 0.027(2) -0.001(1) 0.004(1) -0.014(1) C(3) 0.032(2) 0.047(2) 0.030(2) -0.014(2) 0.012(1) -0.017(2) C(4) 0.045(2) 0.026(2) 0.029(2) -0.013(1) 0.014(1) -0.006(1) C(5) 0.032(2) 0.017(1) 0.020(1) -0.004(1) 0.005(1) -0.005(1) C(6) 0.023(1) 0.018(1) 0.023(2) 0.003(1) 0.003(1) 0.002(1) C(7) 0.037(2) 0.028(2) 0.024(2) 0.000(1) 0.005(1) 0.009(1) C(8) 0.034(2) 0.039(2) 0.016(2) -0.001(1) 0.004(1) 0.004(1) C(9) 0.023(1) 0.028(2) 0.023(2) 0.001(1) 0.001(1) -0.007(1) C(10) 0.018(1) 0.017(1) 0.021(1) 0.002(1) 0.001(1) 0.000(1) C(11) 0.023(1) 0.015(1) 0.023(1) -0.002(1) 0.005(1) 0.002(1) C(12) 0.034(2) 0.018(2) 0.031(2) 0.000(1) 0.007(1) -0.004(1) C(13) 0.032(2) 0.022(2) 0.047(2) 0.008(1) 0.012(1) 0.001(2) C(14) 0.025(2) 0.026(2) 0.037(2) 0.004(1) -0.001(1) 0.007(1) C(15) 0.028(2) 0.018(1) 0.023(2) -0.002(1) 0.002(1) 0.003(1) C(16) 0.029(2) 0.023(2) 0.018(1) -0.002(1) 0.002(1) -0.007(1) C(17) 0.024(1) 0.013(2) 0.028(2) -0.003(1) 0.009(1) -0.005(1) C(18) 0.024(2) 0.023(2) 0.037(2) 0.004(1) 0.006(1) 0.004(1) C(19) 0.024(1) 0.034(2) 0.021(2) -0.008(1) 0.000(1) -0.005(1) C(20) 0.027(2) 0.016(2) 0.027(2) -0.007(1) 0.009(1) -0.004(1) C(21) 0.037(2) 0.019(1) 0.017(1) -0.005(1) 0.007(1) 0.002(1) C(22) 0.031(2) 0.026(2) 0.031(2) -0.005(1) 0.015(1) -0.008(1) C(23) 0.020(1) 0.019(1) 0.014(1) 0.002(1) -0.004(1) 0.001(1) C(24) 0.026(1) 0.023(2) 0.021(1) 0.001(1) -0.001(1) 0.003(1) C(25) 0.026(2) 0.038(2) 0.023(2) -0.005(1) 0.001(1) 0.008(1) C(26) 0.022(2) 0.047(2) 0.024(2) 0.006(1) 0.002(1) 0.000(1) C(27) 0.029(2) 0.029(2) 0.031(2) 0.009(1) 0.002(1) -0.004(1) C(28) 0.025(2) 0.021(2) 0.027(2) 0.001(1) 0.002(1) 0.002(1) C(29) 0.022(1) 0.010(1) 0.019(1) 0.000(1) -0.002(1) 0.003(1) C(30) 0.024(1) 0.015(1) 0.020(1) 0.001(1) 0.001(1) 0.000(1) C(31) 0.035(2) 0.021(2) 0.022(2) -0.002(1) -0.006(1) -0.003(1) C(32) 0.027(2) 0.025(2) 0.034(2) -0.007(1) -0.008(1) 0.003(1) C(33) 0.021(2) 0.030(2) 0.034(2) 0.001(1) 0.004(1) 0.003(1) C(34) 0.026(2) 0.020(2) 0.020(2) 0.002(1) 0.000(1) 0.000(1) C(35) 0.020(1) 0.014(1) 0.014(1) -0.001(1) 0.003(1) 0.001(1) C(36) 0.029(1) 0.017(2) 0.017(1) -0.001(1) -0.002(1) 0.000(1) C(37) 0.035(2) 0.016(1) 0.030(2) 0.004(1) 0.005(1) 0.008(1) C(38) 0.035(2) 0.014(2) 0.033(2) -0.002(1) 0.011(1) -0.003(1) C(39) 0.033(2) 0.024(2) 0.020(2) -0.008(1) 0.003(1) -0.006(1) C(40) 0.027(1) 0.016(2) 0.018(1) -0.001(1) 0.000(1) 0.001(1) C(41) 0.022(1) 0.011(1) 0.020(1) -0.003(1) -0.002(1) -0.001(1) C(42) 0.027(2) 0.020(2) 0.023(2) 0.005(1) 0.000(1) 0.000(1) C(43) 0.040(2) 0.021(2) 0.019(2) -0.002(1) 0.005(1) 0.002(1) C(44) 0.043(2) 0.021(2) 0.020(2) -0.004(1) -0.008(1) 0.005(1) C(45) 0.025(2) 0.032(2) 0.036(2) -0.001(1) -0.011(1) 0.012(1) C(46) 0.023(2) 0.026(2) 0.028(2) -0.002(1) 0.000(1) 0.009(1) B(1) 0.020(2) 0.015(2) 0.013(2) 0.001(1) -0.004(1) 0.002(1) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 2.0' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) N(1) 2.086(2) . . yes Rh(1) N(2) 2.265(2) . . yes Rh(1) N(3) 2.271(2) . . yes Rh(1) C(16) 2.080(3) . . yes Rh(1) C(17) 2.085(3) . . yes Rh(1) C(19) 2.187(3) . . yes Rh(1) C(20) 2.172(3) . . yes S(1) O(1) 1.456(2) . . yes S(1) C(1) 1.814(3) . . yes S(1) C(15) 1.817(3) . . yes S(2) O(2) 1.481(2) . . yes S(2) C(5) 1.814(3) . . yes S(2) C(6) 1.816(3) . . yes S(3) O(3) 1.478(2) . . yes S(3) C(10) 1.808(3) . . yes S(3) C(11) 1.813(3) . . yes N(1) C(1) 1.342(3) . . yes N(1) C(5) 1.342(3) . . yes N(2) C(6) 1.335(3) . . yes N(2) C(10) 1.336(3) . . yes N(3) C(11) 1.336(3) . . yes N(3) C(15) 1.338(3) . . yes C(1) C(2) 1.378(4) . . yes C(2) C(3) 1.375(4) . . yes C(3) C(4) 1.380(4) . . yes C(4) C(5) 1.382(4) . . yes C(6) C(7) 1.381(4) . . yes C(7) C(8) 1.377(4) . . yes C(8) C(9) 1.382(4) . . yes C(9) C(10) 1.381(4) . . yes C(11) C(12) 1.373(4) . . yes C(12) C(13) 1.385(4) . . yes C(13) C(14) 1.382(4) . . yes C(14) C(15) 1.377(4) . . yes C(16) C(17) 1.417(4) . . yes C(16) C(21) 1.529(4) . . yes C(17) C(18) 1.537(4) . . yes C(18) C(19) 1.519(4) . . yes C(18) C(22) 1.540(4) . . yes C(19) C(20) 1.366(4) . . yes C(20) C(21) 1.533(4) . . yes C(21) C(22) 1.533(4) . . yes C(23) C(24) 1.399(4) . . yes C(23) C(28) 1.400(4) . . yes C(23) B(1) 1.630(4) . . yes C(24) C(25) 1.396(4) . . yes C(25) C(26) 1.373(5) . . yes C(26) C(27) 1.382(4) . . yes C(27) C(28) 1.385(4) . . yes C(29) C(30) 1.396(4) . . yes C(29) C(34) 1.399(4) . . yes C(29) B(1) 1.658(4) . . yes C(30) C(31) 1.390(4) . . yes C(31) C(32) 1.376(4) . . yes C(32) C(33) 1.381(4) . . yes C(33) C(34) 1.385(4) . . yes C(35) C(36) 1.401(4) . . yes C(35) C(40) 1.397(4) . . yes C(35) B(1) 1.643(4) . . yes C(36) C(37) 1.388(4) . . yes C(37) C(38) 1.382(4) . . yes C(38) C(39) 1.376(4) . . yes C(39) C(40) 1.393(4) . . yes C(41) C(42) 1.395(4) . . yes C(41) C(46) 1.392(4) . . yes C(41) B(1) 1.657(4) . . yes C(42) C(43) 1.390(4) . . yes C(43) C(44) 1.382(4) . . yes C(44) C(45) 1.372(4) . . yes C(45) C(46) 1.390(4) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Rh(1) N(2) 85.24(8) . . . yes N(1) Rh(1) N(3) 85.35(8) . . . yes N(1) Rh(1) C(16) 97.00(10) . . . yes N(1) Rh(1) C(17) 96.61(9) . . . yes N(1) Rh(1) C(19) 157.10(10) . . . yes N(1) Rh(1) C(20) 158.91(9) . . . yes N(2) Rh(1) N(3) 80.55(8) . . . yes N(2) Rh(1) C(16) 161.70(9) . . . yes N(2) Rh(1) C(17) 121.95(9) . . . yes N(2) Rh(1) C(19) 92.29(9) . . . yes N(2) Rh(1) C(20) 114.72(9) . . . yes N(3) Rh(1) C(16) 117.70(9) . . . yes N(3) Rh(1) C(17) 157.48(9) . . . yes N(3) Rh(1) C(19) 116.76(9) . . . yes N(3) Rh(1) C(20) 91.12(9) . . . yes C(16) Rh(1) C(17) 39.8(1) . . . yes C(16) Rh(1) C(19) 78.6(1) . . . yes C(16) Rh(1) C(20) 66.3(1) . . . yes C(17) Rh(1) C(19) 65.5(1) . . . yes C(17) Rh(1) C(20) 79.0(1) . . . yes C(19) Rh(1) C(20) 36.5(1) . . . yes O(1) S(1) C(1) 108.6(1) . . . yes O(1) S(1) C(15) 107.9(1) . . . yes C(1) S(1) C(15) 95.4(1) . . . yes O(2) S(2) C(5) 107.1(1) . . . yes O(2) S(2) C(6) 106.6(1) . . . yes C(5) S(2) C(6) 94.0(1) . . . yes O(3) S(3) C(10) 107.7(1) . . . yes O(3) S(3) C(11) 105.8(1) . . . yes C(10) S(3) C(11) 94.3(1) . . . yes Rh(1) N(1) C(1) 121.9(2) . . . yes Rh(1) N(1) C(5) 121.0(2) . . . yes C(1) N(1) C(5) 116.9(2) . . . yes Rh(1) N(2) C(6) 117.6(2) . . . yes Rh(1) N(2) C(10) 125.2(2) . . . yes C(6) N(2) C(10) 116.5(2) . . . yes Rh(1) N(3) C(11) 124.4(2) . . . yes Rh(1) N(3) C(15) 118.9(2) . . . yes C(11) N(3) C(15) 116.3(2) . . . yes S(1) C(1) N(1) 116.1(2) . . . yes S(1) C(1) C(2) 120.3(2) . . . yes N(1) C(1) C(2) 123.6(3) . . . yes C(1) C(2) C(3) 118.3(3) . . . yes C(2) C(3) C(4) 119.7(3) . . . yes C(3) C(4) C(5) 118.1(3) . . . yes S(2) C(5) N(1) 115.0(2) . . . yes S(2) C(5) C(4) 121.5(2) . . . yes N(1) C(5) C(4) 123.5(2) . . . yes S(2) C(6) N(2) 114.9(2) . . . yes S(2) C(6) C(7) 120.4(2) . . . yes N(2) C(6) C(7) 124.6(2) . . . yes C(6) C(7) C(8) 117.3(3) . . . yes C(7) C(8) C(9) 119.9(3) . . . yes C(8) C(9) C(10) 118.0(3) . . . yes S(3) C(10) N(2) 115.2(2) . . . yes S(3) C(10) C(9) 120.9(2) . . . yes N(2) C(10) C(9) 123.8(2) . . . yes S(3) C(11) N(3) 116.4(2) . . . yes S(3) C(11) C(12) 119.5(2) . . . yes N(3) C(11) C(12) 124.1(2) . . . yes C(11) C(12) C(13) 118.0(3) . . . yes C(12) C(13) C(14) 119.5(3) . . . yes C(13) C(14) C(15) 117.4(3) . . . yes S(1) C(15) N(3) 115.6(2) . . . yes S(1) C(15) C(14) 119.7(2) . . . yes N(3) C(15) C(14) 124.5(2) . . . yes Rh(1) C(16) C(17) 70.3(2) . . . yes Rh(1) C(16) C(21) 99.3(2) . . . yes C(17) C(16) C(21) 105.9(2) . . . yes Rh(1) C(17) C(16) 69.9(2) . . . yes Rh(1) C(17) C(18) 99.9(2) . . . yes C(16) C(17) C(18) 105.4(2) . . . yes C(17) C(18) C(19) 98.4(2) . . . yes C(17) C(18) C(22) 101.8(2) . . . yes C(19) C(18) C(22) 101.2(2) . . . yes Rh(1) C(19) C(18) 96.2(2) . . . yes Rh(1) C(19) C(20) 71.2(2) . . . yes C(18) C(19) C(20) 107.3(2) . . . yes Rh(1) C(20) C(19) 72.3(2) . . . yes Rh(1) C(20) C(21) 95.3(2) . . . yes C(19) C(20) C(21) 106.2(2) . . . yes C(16) C(21) C(20) 99.0(2) . . . yes C(16) C(21) C(22) 101.7(2) . . . yes C(20) C(21) C(22) 101.2(2) . . . yes C(18) C(22) C(21) 93.8(2) . . . yes C(24) C(23) C(28) 114.6(2) . . . yes C(24) C(23) B(1) 124.6(2) . . . yes C(28) C(23) B(1) 120.8(2) . . . yes C(23) C(24) C(25) 122.5(3) . . . yes C(24) C(25) C(26) 120.1(3) . . . yes C(25) C(26) C(27) 119.8(3) . . . yes C(26) C(27) C(28) 119.0(3) . . . yes C(23) C(28) C(27) 124.0(3) . . . yes C(30) C(29) C(34) 114.4(2) . . . yes C(30) C(29) B(1) 124.3(2) . . . yes C(34) C(29) B(1) 121.3(2) . . . yes C(29) C(30) C(31) 123.1(3) . . . yes C(30) C(31) C(32) 120.3(3) . . . yes C(31) C(32) C(33) 118.6(3) . . . yes C(32) C(33) C(34) 120.2(3) . . . yes C(29) C(34) C(33) 123.3(3) . . . yes C(36) C(35) C(40) 114.8(2) . . . yes C(36) C(35) B(1) 122.8(2) . . . yes C(40) C(35) B(1) 122.2(2) . . . yes C(35) C(36) C(37) 123.1(2) . . . yes C(36) C(37) C(38) 120.1(3) . . . yes C(37) C(38) C(39) 118.6(3) . . . yes C(38) C(39) C(40) 120.6(3) . . . yes C(35) C(40) C(39) 122.6(2) . . . yes C(42) C(41) C(46) 114.3(2) . . . yes C(42) C(41) B(1) 122.7(2) . . . yes C(46) C(41) B(1) 122.7(2) . . . yes C(41) C(42) C(43) 123.5(3) . . . yes C(42) C(43) C(44) 119.6(3) . . . yes C(43) C(44) C(45) 119.1(3) . . . yes C(44) C(45) C(46) 119.9(3) . . . yes C(41) C(46) C(45) 123.6(3) . . . yes C(23) B(1) C(29) 109.9(2) . . . yes C(23) B(1) C(35) 109.7(2) . . . yes C(23) B(1) C(41) 109.1(2) . . . yes C(29) B(1) C(35) 109.7(2) . . . yes C(29) B(1) C(41) 111.0(2) . . . yes C(35) B(1) C(41) 107.3(2) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh(1) N(1) C(1) S(1) 6.1(3) . . . . yes Rh(1) N(1) C(1) C(2) -176.8(2) . . . . yes Rh(1) N(1) C(5) S(2) -4.2(3) . . . . yes Rh(1) N(1) C(5) C(4) 176.7(2) . . . . yes Rh(1) N(2) C(6) S(2) 11.8(2) . . . . yes Rh(1) N(2) C(6) C(7) -172.1(2) . . . . yes Rh(1) N(2) C(10) S(3) -12.7(3) . . . . yes Rh(1) N(2) C(10) C(9) 170.9(2) . . . . yes Rh(1) N(3) C(11) S(3) 6.5(3) . . . . yes Rh(1) N(3) C(11) C(12) -175.4(2) . . . . yes Rh(1) N(3) C(15) S(1) -8.5(3) . . . . yes Rh(1) N(3) C(15) C(14) 176.1(2) . . . . yes Rh(1) C(16) C(17) C(18) -95.1(2) . . . . yes Rh(1) C(16) C(21) C(20) 2.9(2) . . . . yes Rh(1) C(16) C(21) C(22) 106.4(2) . . . . yes Rh(1) C(17) C(16) C(21) 94.3(2) . . . . yes Rh(1) C(17) C(18) C(19) -1.2(2) . . . . yes Rh(1) C(17) C(18) C(22) -104.6(2) . . . . yes Rh(1) C(19) C(18) C(17) 1.2(2) . . . . yes Rh(1) C(19) C(18) C(22) 105.0(2) . . . . yes Rh(1) C(19) C(20) C(21) -90.5(2) . . . . yes Rh(1) C(20) C(19) C(18) 90.8(2) . . . . yes Rh(1) C(20) C(21) C(16) -2.7(2) . . . . yes Rh(1) C(20) C(21) C(22) -106.6(2) . . . . yes S(1) C(1) N(1) C(5) -178.4(2) . . . . yes S(1) C(1) C(2) C(3) 178.1(2) . . . . yes S(1) C(15) N(3) C(11) 177.5(2) . . . . yes S(1) C(15) C(14) C(13) -176.2(2) . . . . yes S(2) C(5) N(1) C(1) -179.7(2) . . . . yes S(2) C(5) C(4) C(3) -179.8(2) . . . . yes S(2) C(6) N(2) C(10) -177.6(2) . . . . yes S(2) C(6) C(7) C(8) 176.8(2) . . . . yes S(3) C(10) N(2) C(6) 177.4(2) . . . . yes S(3) C(10) C(9) C(8) -176.3(2) . . . . yes S(3) C(11) N(3) C(15) -179.8(2) . . . . yes S(3) C(11) C(12) C(13) 178.4(2) . . . . yes O(1) S(1) C(1) N(1) 179.8(2) . . . . yes O(1) S(1) C(1) C(2) 2.6(3) . . . . yes O(1) S(1) C(15) N(3) 179.4(2) . . . . yes O(1) S(1) C(15) C(14) -4.9(3) . . . . yes O(2) S(2) C(5) N(1) 178.9(2) . . . . yes O(2) S(2) C(5) C(4) -2.1(3) . . . . yes O(2) S(2) C(6) N(2) 178.5(2) . . . . yes O(2) S(2) C(6) C(7) 2.2(3) . . . . yes O(3) S(3) C(10) N(2) 179.1(2) . . . . yes O(3) S(3) C(10) C(9) -4.4(2) . . . . yes O(3) S(3) C(11) N(3) -177.5(2) . . . . yes O(3) S(3) C(11) C(12) 4.4(3) . . . . yes N(1) Rh(1) N(2) C(6) 44.5(2) . . . . yes N(1) Rh(1) N(2) C(10) -125.3(2) . . . . yes N(1) Rh(1) N(3) C(11) 128.5(2) . . . . yes N(1) Rh(1) N(3) C(15) -45.0(2) . . . . yes N(1) Rh(1) C(16) C(17) -91.9(2) . . . . yes N(1) Rh(1) C(16) C(21) 164.3(2) . . . . yes N(1) Rh(1) C(17) C(16) 93.0(2) . . . . yes N(1) Rh(1) C(17) C(18) -164.1(2) . . . . yes N(1) Rh(1) C(19) C(18) 40.2(3) . . . . yes N(1) Rh(1) C(19) C(20) 146.3(2) . . . . yes N(1) Rh(1) C(20) C(19) -143.1(2) . . . . yes N(1) Rh(1) C(20) C(21) -37.8(4) . . . . yes N(1) C(1) S(1) C(15) -69.3(2) . . . . yes N(1) C(1) C(2) C(3) 1.1(4) . . . . yes N(1) C(5) S(2) C(6) 70.1(2) . . . . yes N(1) C(5) C(4) C(3) -0.8(4) . . . . yes N(2) Rh(1) N(1) C(1) 126.8(2) . . . . yes N(2) Rh(1) N(1) C(5) -48.5(2) . . . . yes N(2) Rh(1) N(3) C(11) 42.6(2) . . . . yes N(2) Rh(1) N(3) C(15) -131.0(2) . . . . yes N(2) Rh(1) C(16) C(17) 4.1(4) . . . . yes N(2) Rh(1) C(16) C(21) -99.6(3) . . . . yes N(2) Rh(1) C(17) C(16) -178.5(1) . . . . yes N(2) Rh(1) C(17) C(18) -75.6(2) . . . . yes N(2) Rh(1) C(19) C(18) 123.4(2) . . . . yes N(2) Rh(1) C(19) C(20) -130.5(2) . . . . yes N(2) Rh(1) C(20) C(19) 56.8(2) . . . . yes N(2) Rh(1) C(20) C(21) 162.1(1) . . . . yes N(2) C(6) S(2) C(5) -72.3(2) . . . . yes N(2) C(6) C(7) C(8) 0.9(4) . . . . yes N(2) C(10) S(3) C(11) 71.0(2) . . . . yes N(2) C(10) C(9) C(8) -0.1(4) . . . . yes N(3) Rh(1) N(1) C(1) 45.9(2) . . . . yes N(3) Rh(1) N(1) C(5) -129.4(2) . . . . yes N(3) Rh(1) N(2) C(6) 130.5(2) . . . . yes N(3) Rh(1) N(2) C(10) -39.2(2) . . . . yes N(3) Rh(1) C(16) C(17) 179.7(1) . . . . yes N(3) Rh(1) C(16) C(21) 75.9(2) . . . . yes N(3) Rh(1) C(17) C(16) -0.8(3) . . . . yes N(3) Rh(1) C(17) C(18) 102.1(3) . . . . yes N(3) Rh(1) C(19) C(18) -156.1(2) . . . . yes N(3) Rh(1) C(19) C(20) -49.9(2) . . . . yes N(3) Rh(1) C(20) C(19) 136.9(2) . . . . yes N(3) Rh(1) C(20) C(21) -117.8(2) . . . . yes N(3) C(11) S(3) C(10) -67.7(2) . . . . yes N(3) C(11) C(12) C(13) 0.4(4) . . . . yes N(3) C(15) S(1) C(1) 67.9(2) . . . . yes N(3) C(15) C(14) C(13) -0.9(5) . . . . yes C(1) S(1) C(15) C(14) -116.4(2) . . . . yes C(1) N(1) Rh(1) C(16) -71.5(2) . . . . yes C(1) N(1) Rh(1) C(17) -111.6(2) . . . . yes C(1) N(1) Rh(1) C(19) -148.6(3) . . . . yes C(1) N(1) Rh(1) C(20) -35.1(4) . . . . yes C(1) N(1) C(5) C(4) 1.2(4) . . . . yes C(1) C(2) C(3) C(4) -0.6(5) . . . . yes C(2) C(1) S(1) C(15) 113.5(2) . . . . yes C(2) C(1) N(1) C(5) -1.4(4) . . . . yes C(2) C(3) C(4) C(5) 0.5(5) . . . . yes C(4) C(5) S(2) C(6) -110.8(2) . . . . yes C(5) S(2) C(6) C(7) 111.4(2) . . . . yes C(5) N(1) Rh(1) C(16) 113.2(2) . . . . yes C(5) N(1) Rh(1) C(17) 73.2(2) . . . . yes C(5) N(1) Rh(1) C(19) 36.1(4) . . . . yes C(5) N(1) Rh(1) C(20) 149.6(3) . . . . yes C(6) N(2) Rh(1) C(16) -53.4(4) . . . . yes C(6) N(2) Rh(1) C(17) -50.4(2) . . . . yes C(6) N(2) Rh(1) C(19) -112.7(2) . . . . yes C(6) N(2) Rh(1) C(20) -142.6(2) . . . . yes C(6) N(2) C(10) C(9) 1.0(4) . . . . yes C(6) C(7) C(8) C(9) 0.2(4) . . . . yes C(7) C(6) N(2) C(10) -1.4(4) . . . . yes C(7) C(8) C(9) C(10) -0.5(4) . . . . yes C(9) C(10) S(3) C(11) -112.5(2) . . . . yes C(10) S(3) C(11) C(12) 114.2(2) . . . . yes C(10) N(2) Rh(1) C(16) 136.8(3) . . . . yes C(10) N(2) Rh(1) C(17) 139.9(2) . . . . yes C(10) N(2) Rh(1) C(19) 77.5(2) . . . . yes C(10) N(2) Rh(1) C(20) 47.6(2) . . . . yes C(11) N(3) Rh(1) C(16) -136.0(2) . . . . yes C(11) N(3) Rh(1) C(17) -135.4(3) . . . . yes C(11) N(3) Rh(1) C(19) -45.2(2) . . . . yes C(11) N(3) Rh(1) C(20) -72.3(2) . . . . yes C(11) N(3) C(15) C(14) 2.0(4) . . . . yes C(11) C(12) C(13) C(14) 0.7(5) . . . . yes C(12) C(11) N(3) C(15) -1.7(4) . . . . yes C(12) C(13) C(14) C(15) -0.5(5) . . . . yes C(15) N(3) Rh(1) C(16) 50.4(2) . . . . yes C(15) N(3) Rh(1) C(17) 51.0(3) . . . . yes C(15) N(3) Rh(1) C(19) 141.2(2) . . . . yes C(15) N(3) Rh(1) C(20) 114.1(2) . . . . yes C(16) Rh(1) C(17) C(18) 102.9(2) . . . . yes C(16) Rh(1) C(19) C(18) -40.6(2) . . . . yes C(16) Rh(1) C(19) C(20) 65.5(2) . . . . yes C(16) Rh(1) C(20) C(19) -103.2(2) . . . . yes C(16) Rh(1) C(20) C(21) 2.2(2) . . . . yes C(16) C(17) Rh(1) C(19) -101.9(2) . . . . yes C(16) C(17) Rh(1) C(20) -66.1(2) . . . . yes C(16) C(17) C(18) C(19) 70.5(3) . . . . yes C(16) C(17) C(18) C(22) -32.9(3) . . . . yes C(16) C(21) C(20) C(19) 70.4(3) . . . . yes C(16) C(21) C(22) C(18) -51.5(2) . . . . yes C(17) Rh(1) C(16) C(21) -103.7(2) . . . . yes C(17) Rh(1) C(19) C(18) -0.9(2) . . . . yes C(17) Rh(1) C(19) C(20) 105.2(2) . . . . yes C(17) Rh(1) C(20) C(19) -63.5(2) . . . . yes C(17) Rh(1) C(20) C(21) 41.9(2) . . . . yes C(17) C(16) Rh(1) C(19) 65.3(2) . . . . yes C(17) C(16) Rh(1) C(20) 101.5(2) . . . . yes C(17) C(16) C(21) C(20) -69.1(3) . . . . yes C(17) C(16) C(21) C(22) 34.4(3) . . . . yes C(17) C(18) C(19) C(20) -71.0(3) . . . . yes C(17) C(18) C(22) C(21) 51.1(2) . . . . yes C(18) C(17) Rh(1) C(19) 0.9(2) . . . . yes C(18) C(17) Rh(1) C(20) 36.8(2) . . . . yes C(18) C(17) C(16) C(21) -0.8(3) . . . . yes C(18) C(19) Rh(1) C(20) -106.1(2) . . . . yes C(18) C(19) C(20) C(21) 0.3(3) . . . . yes C(18) C(22) C(21) C(20) 50.2(2) . . . . yes C(19) Rh(1) C(16) C(21) -38.4(2) . . . . yes C(19) Rh(1) C(20) C(21) 105.3(2) . . . . yes C(19) C(18) C(22) C(21) -50.1(2) . . . . yes C(19) C(20) C(21) C(22) -33.5(3) . . . . yes C(20) Rh(1) C(16) C(21) -2.2(2) . . . . yes C(20) C(19) C(18) C(22) 32.9(3) . . . . yes C(23) C(24) C(25) C(26) -0.7(4) . . . . yes C(23) C(28) C(27) C(26) -0.1(4) . . . . yes C(23) B(1) C(29) C(30) -10.5(3) . . . . yes C(23) B(1) C(29) C(34) 170.0(2) . . . . yes C(23) B(1) C(35) C(36) -90.0(3) . . . . yes C(23) B(1) C(35) C(40) 85.0(3) . . . . yes C(23) B(1) C(41) C(42) 171.1(2) . . . . yes C(23) B(1) C(41) C(46) -16.0(3) . . . . yes C(24) C(23) C(28) C(27) 1.5(4) . . . . yes C(24) C(23) B(1) C(29) -114.1(3) . . . . yes C(24) C(23) B(1) C(35) 6.6(3) . . . . yes C(24) C(23) B(1) C(41) 123.9(2) . . . . yes C(24) C(25) C(26) C(27) 2.2(4) . . . . yes C(25) C(24) C(23) C(28) -1.1(4) . . . . yes C(25) C(24) C(23) B(1) 179.3(2) . . . . yes C(25) C(26) C(27) C(28) -1.8(4) . . . . yes C(27) C(28) C(23) B(1) -178.9(2) . . . . yes C(28) C(23) B(1) C(29) 66.3(3) . . . . yes C(28) C(23) B(1) C(35) -173.1(2) . . . . yes C(28) C(23) B(1) C(41) -55.7(3) . . . . yes C(29) C(30) C(31) C(32) 0.1(4) . . . . yes C(29) C(34) C(33) C(32) 1.4(5) . . . . yes C(29) B(1) C(35) C(36) 30.9(3) . . . . yes C(29) B(1) C(35) C(40) -154.2(2) . . . . yes C(29) B(1) C(41) C(42) 49.8(3) . . . . yes C(29) B(1) C(41) C(46) -137.4(3) . . . . yes C(30) C(29) C(34) C(33) -3.7(4) . . . . yes C(30) C(29) B(1) C(35) -131.1(2) . . . . yes C(30) C(29) B(1) C(41) 110.4(3) . . . . yes C(30) C(31) C(32) C(33) -2.6(4) . . . . yes C(31) C(30) C(29) C(34) 3.0(4) . . . . yes C(31) C(30) C(29) B(1) -176.6(2) . . . . yes C(31) C(32) C(33) C(34) 1.9(4) . . . . yes C(33) C(34) C(29) B(1) 175.9(3) . . . . yes C(34) C(29) B(1) C(35) 49.3(3) . . . . yes C(34) C(29) B(1) C(41) -69.1(3) . . . . yes C(35) C(36) C(37) C(38) 0.6(5) . . . . yes C(35) C(40) C(39) C(38) 0.8(4) . . . . yes C(35) B(1) C(41) C(42) -70.1(3) . . . . yes C(35) B(1) C(41) C(46) 102.8(3) . . . . yes C(36) C(35) C(40) C(39) -0.6(4) . . . . yes C(36) C(35) B(1) C(41) 151.6(2) . . . . yes C(36) C(37) C(38) C(39) -0.5(5) . . . . yes C(37) C(36) C(35) C(40) -0.1(4) . . . . yes C(37) C(36) C(35) B(1) 175.2(3) . . . . yes C(37) C(38) C(39) C(40) -0.2(4) . . . . yes C(39) C(40) C(35) B(1) -175.9(3) . . . . yes C(40) C(35) B(1) C(41) -33.5(3) . . . . yes C(41) C(42) C(43) C(44) 1.0(4) . . . . yes C(41) C(46) C(45) C(44) 0.7(5) . . . . yes C(42) C(41) C(46) C(45) 0.8(4) . . . . yes C(42) C(43) C(44) C(45) 0.7(4) . . . . yes C(43) C(42) C(41) C(46) -1.7(4) . . . . yes C(43) C(42) C(41) B(1) 171.7(3) . . . . yes C(43) C(44) C(45) C(46) -1.5(4) . . . . yes C(45) C(46) C(41) B(1) -172.5(3) . . . . yes C(45) C(46) C(41) B(1) -172.5(3) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) C(25) 3.595(3) . 4_554 ? S(2) O(3) 3.203(2) . 2_546 ? S(2) S(3) 3.527(1) . 2_546 ? S(3) O(2) 3.090(2) . 2_556 ? S(3) C(26) 3.353(3) . 1_655 ? O(1) C(14) 3.376(4) . 3_566 ? O(1) C(25) 3.530(4) . 4_554 ? O(2) O(3) 3.385(3) . 2_546 ? O(2) C(11) 3.387(3) . 2_546 ? O(2) C(20) 3.560(4) . 2_546 ? O(3) C(26) 3.406(4) . 1_655 ? O(3) C(27) 3.497(4) . 1_655 ? O(3) C(17) 3.557(3) . 2_556 ? C(1) C(25) 3.510(4) . 4_554 ? C(2) C(25) 3.439(4) . 4_554 ? C(2) C(26) 3.577(4) . 4_554 ? C(7) C(43) 3.516(4) . 4_555 ? C(9) C(26) 3.471(4) . 1_655 ? C(10) C(26) 3.390(4) . 1_655 ? C(13) C(38) 3.472(4) . 2_456 ? C(13) C(39) 3.576(4) . 2_456 ? C(17) C(30) 3.533(4) . 4_554 ? C(17) C(31) 3.582(4) . 4_554 ? C(27) C(27) 3.551(6) . 3_467 ? #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_8[(Py3S3)Rh(codOH)](BPh4) _database_code_depnum_ccdc_archive 'CCDC 266667' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C47 H41 B N3 O S3 Rh ' _chemical_formula_moiety '[(Py3S3)Rh(codOH)](BPh4)' _chemical_formula_weight 873.76 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 9.569(1) _cell_length_b 32.467(5) _cell_length_c 12.727(2) _cell_angle_alpha 90 _cell_angle_beta 96.504(6) _cell_angle_gamma 90 _cell_volume 3928.6(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6367 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.477 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1800.00 _exptl_absorpt_coefficient_mu 0.635 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.899 _exptl_absorpt_correction_T_max 0.948 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.71 _diffrn_reflns_number 28849 _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 11 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out 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 15032 _reflns_number_gt 9620 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.1853 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 15032 _refine_ls_number_parameters 1009 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0040 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.17(4) _refine_diff_density_max 0.71 _refine_diff_density_min -0.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; Rh Rh -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.11636(7) 0.15113(2) 0.48609(5) 0.0374(2) Uani 1.00 1 d . . . Rh(2) Rh 0.40707(7) 0.38298(3) 0.93004(5) 0.0387(2) Uani 1.00 1 d . . . S(1) S 0.1144(3) 0.1471(1) 0.7527(2) 0.0639(9) Uani 1.00 1 d . . . S(2) S 0.4346(3) 0.2042(1) 0.4551(4) 0.084(1) Uani 1.00 1 d . . . S(3) S 0.1877(4) 0.0534(1) 0.4125(3) 0.0692(10) Uani 1.00 1 d . . . S(4) S 0.4215(3) 0.3859(1) 1.1979(2) 0.0493(7) Uani 1.00 1 d . . . S(5) S 0.5094(4) 0.4827(1) 0.8604(3) 0.078(1) Uani 1.00 1 d . . . S(6) S 0.6895(4) 0.3219(2) 0.8806(3) 0.090(1) Uani 1.00 1 d . . . O(1) O 0.077(1) 0.2538(5) 0.528(1) 0.141(5) Uani 1.00 1 d . . . O(2) O 0.391(1) 0.3779(5) 0.6679(7) 0.123(5) Uani 1.00 1 d . . . N(1) N 0.1537(8) 0.0967(3) 0.5904(7) 0.042(2) Uani 1.00 1 d . . . N(2) N 0.2670(8) 0.1812(3) 0.6057(7) 0.044(2) Uani 1.00 1 d . . . N(3) N 0.3059(8) 0.1306(3) 0.4194(6) 0.042(2) Uani 1.00 1 d . . . N(4) N 0.5595(9) 0.3513(3) 1.0466(8) 0.046(2) Uani 1.00 1 d . . . N(5) N 0.4562(7) 0.4370(3) 1.0322(6) 0.035(2) Uani 1.00 1 d . . . N(6) N 0.5941(9) 0.4031(4) 0.8567(7) 0.054(3) Uani 1.00 1 d . . . C(1) C 0.185(1) 0.0605(3) 0.5529(8) 0.045(3) Uani 1.00 1 d . . . C(2) C 0.199(1) 0.0250(4) 0.613(1) 0.065(3) Uani 1.00 1 d . . . C(3) C 0.186(1) 0.0270(4) 0.7182(10) 0.057(3) Uani 1.00 1 d . . . C(4) C 0.165(1) 0.0643(5) 0.7611(9) 0.060(4) Uani 1.00 1 d . . . C(5) C 0.1529(10) 0.0992(4) 0.6964(8) 0.046(3) Uani 1.00 1 d . . . C(6) C 0.245(1) 0.1785(4) 0.7115(9) 0.054(3) Uani 1.00 1 d . . . C(7) C 0.321(2) 0.2041(6) 0.786(1) 0.101(7) Uani 1.00 1 d . . . C(8) C 0.428(2) 0.2275(6) 0.758(2) 0.13(1) Uani 1.00 1 d . . . C(9) C 0.457(1) 0.2259(4) 0.660(2) 0.088(6) Uani 1.00 1 d . . . C(10) C 0.379(1) 0.2012(4) 0.584(1) 0.077(4) Uani 1.00 1 d . . . C(11) C 0.413(1) 0.1539(5) 0.4020(10) 0.067(4) Uani 1.00 1 d . . . C(12) C 0.518(2) 0.1414(7) 0.339(1) 0.106(6) Uani 1.00 1 d . . . C(13) C 0.512(2) 0.1073(10) 0.290(1) 0.129(9) Uani 1.00 1 d . . . C(14) C 0.414(2) 0.0780(7) 0.318(1) 0.116(8) Uani 1.00 1 d . . . C(15) C 0.313(1) 0.0906(4) 0.3841(8) 0.050(3) Uani 1.00 1 d . . . C(16) C 0.089(1) 0.2023(4) 0.3908(10) 0.062(3) Uani 1.00 1 d . . . C(17) C 0.000(2) 0.2336(4) 0.437(1) 0.076(4) Uani 1.00 1 d . . . C(18) C -0.126(1) 0.2155(4) 0.474(1) 0.073(4) Uani 1.00 1 d . . . C(19) C -0.087(1) 0.1735(5) 0.5287(9) 0.060(4) Uani 1.00 1 d . . . C(20) C -0.105(1) 0.1364(5) 0.471(1) 0.077(4) Uani 1.00 1 d . . . C(21) C -0.057(1) 0.1287(4) 0.3678(9) 0.055(3) Uani 1.00 1 d . . . C(22) C -0.088(1) 0.1588(6) 0.2813(9) 0.081(5) Uani 1.00 1 d . . . C(23) C 0.038(1) 0.1895(5) 0.2814(9) 0.069(4) Uani 1.00 1 d . . . C(24) C 0.661(1) 0.3271(4) 1.0155(10) 0.054(3) Uani 1.00 1 d . . . C(25) C 0.742(1) 0.3022(4) 1.090(2) 0.078(5) Uani 1.00 1 d . . . C(26) C 0.723(2) 0.3017(5) 1.192(2) 0.088(5) Uani 1.00 1 d . . . C(27) C 0.626(1) 0.3290(4) 1.2242(10) 0.067(4) Uani 1.00 1 d . . . C(28) C 0.547(1) 0.3528(4) 1.1531(8) 0.045(3) Uani 1.00 1 d . . . C(29) C 0.4527(9) 0.4332(4) 1.1372(7) 0.038(2) Uani 1.00 1 d . . . C(30) C 0.457(1) 0.4681(4) 1.2035(9) 0.053(3) Uani 1.00 1 d . . . C(31) C 0.478(1) 0.5076(4) 1.162(1) 0.067(4) Uani 1.00 1 d . . . C(32) C 0.500(1) 0.5105(3) 1.055(1) 0.062(3) Uani 1.00 1 d . . . C(33) C 0.489(1) 0.4750(4) 0.9945(9) 0.053(3) Uani 1.00 1 d . . . C(34) C 0.612(1) 0.4403(6) 0.8241(8) 0.073(5) Uani 1.00 1 d . . . C(35) C 0.711(2) 0.4500(8) 0.751(1) 0.125(9) Uani 1.00 1 d . . . C(36) C 0.791(2) 0.417(1) 0.720(1) 0.19(2) Uani 1.00 1 d . . . C(37) C 0.782(2) 0.3787(9) 0.763(1) 0.107(7) Uani 1.00 1 d . . . C(38) C 0.686(1) 0.3713(5) 0.8304(8) 0.068(5) Uani 1.00 1 d . . . C(39) C 0.266(1) 0.4092(4) 0.811(1) 0.064(3) Uani 1.00 1 d . . . C(40) C 0.243(2) 0.3800(6) 0.7147(9) 0.084(4) Uani 1.00 1 d . . . C(41) C 0.250(2) 0.3376(5) 0.7425(9) 0.087(5) Uani 1.00 1 d . . . C(42) C 0.332(1) 0.3276(4) 0.8489(9) 0.059(3) Uani 1.00 1 d . . . C(43) C 0.274(1) 0.3259(7) 0.941(1) 0.118(7) Uani 1.00 1 d . . . C(44) C 0.201(1) 0.3658(6) 0.978(1) 0.093(6) Uani 1.00 1 d . . . C(45) C 0.094(2) 0.372(1) 0.927(1) 0.26(2) Uani 1.00 1 d . . . C(46) C 0.158(2) 0.4173(6) 0.873(2) 0.117(6) Uani 1.00 1 d . . . C(47) C -0.306(1) 0.1105(3) 0.8231(8) 0.043(2) Uani 1.00 1 d . . . C(48) C -0.430(1) 0.1181(3) 0.7539(8) 0.042(2) Uani 1.00 1 d . . . C(49) C -0.460(1) 0.0999(3) 0.6549(8) 0.041(2) Uani 1.00 1 d . . . C(50) C -0.369(1) 0.0713(4) 0.6197(8) 0.046(3) Uani 1.00 1 d . . . C(51) C -0.246(1) 0.0626(4) 0.6830(8) 0.041(3) Uani 1.00 1 d . . . C(52) C -0.2153(10) 0.0810(4) 0.7825(8) 0.043(3) Uani 1.00 1 d . . . C(53) C -0.1707(9) 0.1036(4) 1.0150(7) 0.038(2) Uani 1.00 1 d . . . C(54) C -0.0240(10) 0.0977(4) 1.0186(8) 0.044(3) Uani 1.00 1 d . . . C(55) C 0.049(1) 0.0679(4) 1.0812(8) 0.045(3) Uani 1.00 1 d . . . C(56) C -0.020(1) 0.0420(4) 1.1444(7) 0.050(3) Uani 1.00 1 d . . . C(57) C -0.168(1) 0.0469(4) 1.1446(8) 0.057(3) Uani 1.00 1 d . . . C(58) C -0.2372(10) 0.0773(4) 1.0810(8) 0.046(3) Uani 1.00 1 d . . . C(59) C -0.3973(9) 0.1539(5) 0.9877(7) 0.040(2) Uani 1.00 1 d . . . C(60) C -0.5254(10) 0.1315(4) 0.9843(8) 0.045(3) Uani 1.00 1 d . . . C(61) C -0.6387(10) 0.1466(5) 1.0370(9) 0.063(3) Uani 1.00 1 d . . . C(62) C -0.630(1) 0.1842(5) 1.090(1) 0.062(3) Uani 1.00 1 d . . . C(63) C -0.508(1) 0.2065(4) 1.090(1) 0.060(3) Uani 1.00 1 d . . . C(64) C -0.3945(10) 0.1911(4) 1.0424(8) 0.052(3) Uani 1.00 1 d . . . C(65) C -0.1670(9) 0.1756(3) 0.9038(7) 0.038(2) Uani 1.00 1 d . . . C(66) C -0.058(1) 0.1939(4) 0.9767(9) 0.045(3) Uani 1.00 1 d . . . C(67) C 0.013(1) 0.2282(4) 0.951(1) 0.059(3) Uani 1.00 1 d . . . C(68) C -0.020(2) 0.2471(4) 0.850(1) 0.085(5) Uani 1.00 1 d . . . C(69) C -0.123(2) 0.2313(5) 0.783(1) 0.071(4) Uani 1.00 1 d . . . C(70) C -0.192(1) 0.1971(5) 0.8070(8) 0.057(3) Uani 1.00 1 d . . . C(71) C 0.1281(9) 0.3595(3) 1.3391(7) 0.037(2) Uani 1.00 1 d . . . C(72) C 0.0973(10) 0.3383(3) 1.2433(8) 0.039(2) Uani 1.00 1 d . . . C(73) C 0.170(1) 0.3035(4) 1.2206(9) 0.053(3) Uani 1.00 1 d . . . C(74) C 0.282(1) 0.2873(4) 1.2914(9) 0.049(3) Uani 1.00 1 d . . . C(75) C 0.3133(9) 0.3082(3) 1.3859(8) 0.041(2) Uani 1.00 1 d . . . C(76) C 0.236(1) 0.3427(3) 1.4078(8) 0.039(2) Uani 1.00 1 d . . . C(77) C 0.1239(8) 0.4322(3) 1.4504(6) 0.027(2) Uani 1.00 1 d . . . C(78) C 0.2677(9) 0.4396(3) 1.4483(7) 0.032(2) Uani 1.00 1 d . . . C(79) C 0.3400(10) 0.4682(4) 1.5145(8) 0.041(2) Uani 1.00 1 d . . . C(80) C 0.272(1) 0.4924(4) 1.5836(8) 0.049(3) Uani 1.00 1 d . . . C(81) C 0.131(1) 0.4863(3) 1.5888(7) 0.039(2) Uani 1.00 1 d . . . C(82) C 0.0590(9) 0.4564(3) 1.5228(8) 0.039(2) Uani 1.00 1 d . . . C(83) C -0.1064(8) 0.3836(4) 1.4199(6) 0.030(2) Uani 1.00 1 d . . . C(84) C -0.105(1) 0.3464(4) 1.4762(9) 0.047(3) Uani 1.00 1 d . . . C(85) C -0.221(1) 0.3316(5) 1.5243(10) 0.066(4) Uani 1.00 1 d . . . C(86) C -0.345(1) 0.3543(5) 1.515(1) 0.057(3) Uani 1.00 1 d . . . C(87) C -0.3498(10) 0.3899(4) 1.4631(9) 0.054(3) Uani 1.00 1 d . . . C(88) C -0.2367(10) 0.4047(4) 1.4138(7) 0.043(3) Uani 1.00 1 d . . . C(89) C -0.0121(8) 0.4252(3) 1.2534(6) 0.027(2) Uani 1.00 1 d . . . C(90) C -0.1326(9) 0.4163(3) 1.1864(8) 0.040(2) Uani 1.00 1 d . . . C(91) C -0.1672(10) 0.4352(4) 1.0904(7) 0.044(3) Uani 1.00 1 d . . . C(92) C -0.080(1) 0.4659(4) 1.0547(7) 0.042(3) Uani 1.00 1 d . . . C(93) C 0.043(1) 0.4779(4) 1.1202(8) 0.047(3) Uani 1.00 1 d . . . C(94) C 0.0717(9) 0.4569(3) 1.2182(7) 0.034(2) Uani 1.00 1 d . . . B(1) B -0.260(1) 0.1358(4) 0.9306(9) 0.037(3) Uani 1.00 1 d . . . B(2) B 0.032(1) 0.4011(3) 1.3705(8) 0.029(2) Uani 1.00 1 d . . . H(1) H 0.2198 -0.0038 0.5821 0.0648 Uiso 1.00 1 calc . . . H(2) H 0.1910 0.0012 0.7599 0.0572 Uiso 1.00 1 calc . . . H(3) H 0.1570 0.0655 0.8370 0.0595 Uiso 1.00 1 calc . . . H(4) H 0.2952 0.2024 0.8589 0.1010 Uiso 1.00 1 calc . . . H(5) H 0.4776 0.2411 0.8119 0.1291 Uiso 1.00 1 calc . . . H(6) H 0.5321 0.2418 0.6377 0.0876 Uiso 1.00 1 calc . . . H(7) H 0.5995 0.1588 0.3354 0.1056 Uiso 1.00 1 calc . . . H(8) H 0.5746 0.1009 0.2385 0.1290 Uiso 1.00 1 calc . . . H(9) H 0.4263 0.0501 0.2925 0.1158 Uiso 1.00 1 calc . . . H(10) H 0.1824 0.2121 0.3890 0.0623 Uiso 1.00 1 calc . . . H(11) H -0.0280 0.2525 0.3837 0.0755 Uiso 1.00 1 calc . . . H(12) H -0.1672 0.2303 0.5261 0.0727 Uiso 1.00 1 calc . . . H(13) H -0.2011 0.2076 0.4190 0.0727 Uiso 1.00 1 calc . . . H(14) H -0.1014 0.1700 0.6029 0.0602 Uiso 1.00 1 calc . . . H(15) H -0.1301 0.1099 0.5083 0.0771 Uiso 1.00 1 calc . . . H(16) H -0.0504 0.0979 0.3472 0.0550 Uiso 1.00 1 calc . . . H(17) H -0.1091 0.1432 0.2144 0.0811 Uiso 1.00 1 calc . . . H(18) H -0.1736 0.1720 0.2933 0.0811 Uiso 1.00 1 calc . . . H(19) H 0.0109 0.2121 0.2389 0.0689 Uiso 1.00 1 calc . . . H(20) H 0.1134 0.1750 0.2471 0.0689 Uiso 1.00 1 calc . . . H(21) H 0.0407 0.2507 0.5964 0.1414 Uiso 1.00 1 calc . . . H(22) H 0.8181 0.2840 1.0596 0.0775 Uiso 1.00 1 calc . . . H(23) H 0.7767 0.2821 1.2358 0.0882 Uiso 1.00 1 calc . . . H(24) H 0.6153 0.3282 1.2986 0.0666 Uiso 1.00 1 calc . . . H(25) H 0.4557 0.4626 1.2782 0.0532 Uiso 1.00 1 calc . . . H(26) H 0.4569 0.5286 1.1999 0.0671 Uiso 1.00 1 calc . . . H(27) H 0.5263 0.5340 1.0276 0.0621 Uiso 1.00 1 calc . . . H(28) H 0.7148 0.4774 0.7274 0.1248 Uiso 1.00 1 calc . . . H(29) H 0.8434 0.4249 0.6621 0.1853 Uiso 1.00 1 calc . . . H(30) H 0.8485 0.3609 0.7424 0.1073 Uiso 1.00 1 calc . . . H(31) H 0.3061 0.4327 0.7877 0.0639 Uiso 1.00 1 calc . . . H(32) H 0.1671 0.3849 0.6620 0.0843 Uiso 1.00 1 calc . . . H(33) H 0.1547 0.3255 0.7448 0.0868 Uiso 1.00 1 calc . . . H(34) H 0.2891 0.3200 0.6886 0.0868 Uiso 1.00 1 calc . . . H(35) H 0.4066 0.3056 0.8437 0.0594 Uiso 1.00 1 calc . . . H(36) H 0.3089 0.3025 0.9945 0.1181 Uiso 1.00 1 calc . . . H(37) H 0.1961 0.3673 1.0560 0.0934 Uiso 1.00 1 calc . . . H(38) H 0.0695 0.3509 0.8735 0.2604 Uiso 1.00 1 calc . . . H(39) H 0.0136 0.3761 0.9636 0.2604 Uiso 1.00 1 calc . . . H(40) H 0.1892 0.4341 0.9305 0.1167 Uiso 1.00 1 calc . . . H(41) H 0.0799 0.4298 0.8314 0.1167 Uiso 1.00 1 calc . . . H(42) H 0.4437 0.3495 0.6716 0.1226 Uiso 1.00 1 calc . . . H(43) H -0.4936 0.1348 0.7758 0.0420 Uiso 1.00 1 calc . . . H(44) H -0.5445 0.1045 0.6109 0.0410 Uiso 1.00 1 calc . . . H(45) H -0.3898 0.0559 0.5533 0.0458 Uiso 1.00 1 calc . . . H(46) H -0.1815 0.0412 0.6594 0.0410 Uiso 1.00 1 calc . . . H(47) H -0.1307 0.0726 0.8244 0.0430 Uiso 1.00 1 calc . . . H(48) H 0.0279 0.1134 0.9775 0.0438 Uiso 1.00 1 calc . . . H(49) H 0.1477 0.0630 1.0795 0.0455 Uiso 1.00 1 calc . . . H(50) H 0.0312 0.0192 1.1884 0.0502 Uiso 1.00 1 calc . . . H(51) H -0.2169 0.0274 1.1877 0.0567 Uiso 1.00 1 calc . . . H(52) H -0.3347 0.0769 1.0795 0.0459 Uiso 1.00 1 calc . . . H(53) H -0.5355 0.1042 0.9471 0.0454 Uiso 1.00 1 calc . . . H(54) H -0.7227 0.1276 1.0358 0.0629 Uiso 1.00 1 calc . . . H(55) H -0.7093 0.1923 1.1230 0.0618 Uiso 1.00 1 calc . . . H(56) H -0.4976 0.2306 1.1237 0.0597 Uiso 1.00 1 calc . . . H(57) H -0.3119 0.2052 1.0454 0.0518 Uiso 1.00 1 calc . . . H(58) H -0.0344 0.1789 1.0449 0.0451 Uiso 1.00 1 calc . . . H(59) H 0.0856 0.2374 1.0023 0.0587 Uiso 1.00 1 calc . . . H(60) H 0.0294 0.2696 0.8307 0.0850 Uiso 1.00 1 calc . . . H(61) H -0.1445 0.2423 0.7137 0.0711 Uiso 1.00 1 calc . . . H(62) H -0.2656 0.1851 0.7556 0.0574 Uiso 1.00 1 calc . . . H(63) H 0.0234 0.3463 1.1916 0.0385 Uiso 1.00 1 calc . . . H(64) H 0.1447 0.2885 1.1560 0.0534 Uiso 1.00 1 calc . . . H(65) H 0.3314 0.2609 1.2737 0.0490 Uiso 1.00 1 calc . . . H(66) H 0.3896 0.2970 1.4356 0.0413 Uiso 1.00 1 calc . . . H(67) H 0.2577 0.3535 1.4752 0.0391 Uiso 1.00 1 calc . . . H(68) H 0.3175 0.4229 1.3975 0.0323 Uiso 1.00 1 calc . . . H(69) H 0.4399 0.4691 1.5129 0.0412 Uiso 1.00 1 calc . . . H(70) H 0.3214 0.5107 1.6263 0.0490 Uiso 1.00 1 calc . . . H(71) H 0.0832 0.4998 1.6375 0.0388 Uiso 1.00 1 calc . . . H(72) H -0.0400 0.4501 1.5277 0.0387 Uiso 1.00 1 calc . . . H(73) H -0.0220 0.3278 1.4796 0.0473 Uiso 1.00 1 calc . . . H(74) H -0.2126 0.3043 1.5657 0.0661 Uiso 1.00 1 calc . . . H(75) H -0.4260 0.3429 1.5455 0.0568 Uiso 1.00 1 calc . . . H(76) H -0.4342 0.4041 1.4584 0.0541 Uiso 1.00 1 calc . . . H(77) H -0.2464 0.4287 1.3746 0.0431 Uiso 1.00 1 calc . . . H(78) H -0.1972 0.3944 1.2102 0.0403 Uiso 1.00 1 calc . . . H(79) H -0.2510 0.4246 1.0465 0.0438 Uiso 1.00 1 calc . . . H(80) H -0.1043 0.4765 0.9866 0.0420 Uiso 1.00 1 calc . . . H(81) H 0.1076 0.4970 1.0988 0.0471 Uiso 1.00 1 calc . . . H(82) H 0.1517 0.4633 1.2639 0.0335 Uiso 1.00 1 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0381(4) 0.0355(5) 0.0378(4) 0.0022(4) 0.0007(3) 0.0034(4) Rh(2) 0.0287(3) 0.0563(6) 0.0311(4) -0.0043(4) 0.0036(3) -0.0056(4) S(1) 0.074(2) 0.084(3) 0.036(1) 0.038(2) 0.014(1) 0.002(2) S(2) 0.048(2) 0.069(3) 0.135(4) -0.009(2) 0.015(2) 0.039(2) S(3) 0.113(3) 0.042(2) 0.051(2) -0.001(2) 0.004(2) -0.018(1) S(4) 0.045(1) 0.069(2) 0.034(1) -0.009(2) 0.0077(10) 0.005(1) S(5) 0.115(3) 0.064(3) 0.052(2) -0.037(2) -0.006(2) 0.022(2) S(6) 0.052(2) 0.118(4) 0.103(3) 0.022(2) 0.017(2) -0.055(3) O(1) 0.13(1) 0.18(2) 0.112(10) 0.025(10) 0.005(8) 0.016(9) O(2) 0.103(7) 0.22(1) 0.055(5) -0.061(8) 0.039(5) -0.061(8) N(1) 0.047(5) 0.040(6) 0.041(5) 0.006(4) 0.009(4) 0.004(4) N(2) 0.033(4) 0.036(6) 0.061(6) 0.007(4) 0.000(4) 0.002(4) N(3) 0.045(5) 0.058(7) 0.023(4) 0.000(4) 0.006(3) 0.007(4) N(4) 0.033(4) 0.044(6) 0.062(6) -0.006(4) 0.003(4) -0.008(5) N(5) 0.030(4) 0.042(6) 0.031(4) 0.006(3) -0.002(3) 0.002(3) N(6) 0.043(5) 0.084(9) 0.036(5) -0.001(5) 0.006(4) -0.017(5) C(1) 0.059(7) 0.027(7) 0.048(6) -0.002(5) 0.005(5) -0.005(5) C(2) 0.063(7) 0.063(10) 0.066(8) -0.008(6) -0.007(6) -0.005(7) C(3) 0.043(6) 0.07(1) 0.059(7) -0.006(6) 0.005(5) 0.032(7) C(4) 0.038(6) 0.10(1) 0.046(7) 0.013(6) 0.008(5) 0.028(7) C(5) 0.040(5) 0.062(9) 0.038(6) 0.012(5) 0.016(4) 0.000(5) C(6) 0.065(7) 0.042(8) 0.052(7) 0.028(6) -0.005(5) -0.018(5) C(7) 0.10(1) 0.08(1) 0.11(1) 0.038(10) -0.04(1) -0.06(1) C(8) 0.14(2) 0.07(1) 0.16(2) 0.06(1) -0.10(2) -0.08(1) C(9) 0.070(9) 0.024(8) 0.15(2) -0.003(6) -0.058(10) -0.028(8) C(10) 0.044(7) 0.045(9) 0.14(1) 0.018(6) -0.019(7) 0.001(8) C(11) 0.050(6) 0.08(1) 0.074(8) 0.025(7) 0.019(5) 0.044(8) C(12) 0.077(10) 0.15(2) 0.10(1) 0.01(1) 0.039(9) 0.01(1) C(13) 0.13(2) 0.21(3) 0.06(1) -0.02(2) 0.05(1) -0.02(1) C(14) 0.14(1) 0.18(2) 0.037(8) 0.06(1) 0.030(9) -0.022(10) C(15) 0.074(7) 0.042(8) 0.037(6) 0.017(6) 0.014(5) 0.007(5) C(16) 0.055(7) 0.053(9) 0.075(8) 0.005(6) -0.009(6) 0.028(6) C(17) 0.081(9) 0.054(9) 0.082(10) 0.013(7) -0.033(7) -0.012(7) C(18) 0.056(7) 0.063(10) 0.095(10) 0.030(7) -0.013(7) -0.016(7) C(19) 0.065(8) 0.07(1) 0.046(7) 0.004(7) 0.000(6) 0.019(6) C(20) 0.060(8) 0.09(1) 0.079(9) -0.021(7) 0.006(6) 0.028(8) C(21) 0.069(7) 0.047(8) 0.044(6) -0.005(5) -0.015(5) 0.002(5) C(22) 0.086(9) 0.11(1) 0.040(7) -0.021(9) -0.014(6) -0.020(7) C(23) 0.077(8) 0.08(1) 0.046(7) -0.006(7) -0.001(6) 0.007(6) C(24) 0.035(5) 0.046(8) 0.078(8) -0.004(5) -0.011(5) -0.014(6) C(25) 0.040(7) 0.037(8) 0.16(2) -0.005(5) 0.010(8) -0.021(9) C(26) 0.072(10) 0.05(1) 0.13(2) -0.003(7) -0.012(10) 0.027(10) C(27) 0.070(8) 0.049(9) 0.074(9) -0.034(7) -0.022(6) 0.019(7) C(28) 0.045(6) 0.054(8) 0.033(5) -0.017(5) -0.007(4) -0.004(5) C(29) 0.035(5) 0.051(7) 0.029(5) 0.005(4) 0.004(4) -0.007(4) C(30) 0.050(7) 0.060(9) 0.050(7) 0.007(6) 0.010(5) -0.016(6) C(31) 0.056(7) 0.049(9) 0.10(1) 0.017(6) 0.011(7) -0.031(7) C(32) 0.075(8) 0.007(6) 0.10(1) 0.005(5) -0.019(7) -0.007(6) C(33) 0.044(6) 0.059(9) 0.054(7) 0.002(5) -0.008(5) 0.012(6) C(34) 0.067(8) 0.13(1) 0.021(5) -0.036(8) -0.011(5) 0.018(7) C(35) 0.08(1) 0.23(3) 0.058(10) -0.07(1) 0.000(8) 0.06(1) C(36) 0.050(9) 0.46(6) 0.05(1) -0.01(2) 0.028(8) -0.01(2) C(37) 0.069(9) 0.21(2) 0.046(8) 0.00(1) 0.038(7) -0.02(1) C(38) 0.031(5) 0.14(2) 0.030(5) -0.008(7) 0.002(4) -0.012(7) C(39) 0.064(8) 0.057(9) 0.068(8) -0.023(6) -0.002(6) 0.008(6) C(40) 0.13(1) 0.07(1) 0.042(6) 0.000(10) -0.024(7) 0.004(7) C(41) 0.12(1) 0.10(1) 0.037(7) -0.015(10) -0.009(7) -0.031(7) C(42) 0.070(7) 0.056(9) 0.049(7) 0.016(6) -0.008(6) -0.012(6) C(43) 0.054(8) 0.19(2) 0.12(1) 0.01(1) 0.034(9) 0.07(1) C(44) 0.030(6) 0.18(2) 0.074(9) -0.040(8) 0.016(6) 0.026(10) C(45) 0.068(10) 0.66(6) 0.061(9) -0.18(2) 0.045(8) -0.11(2) C(46) 0.13(1) 0.08(1) 0.16(2) 0.00(1) 0.07(1) -0.02(1) C(47) 0.047(6) 0.036(7) 0.045(6) 0.007(5) -0.004(4) -0.002(5) C(48) 0.048(6) 0.035(7) 0.041(5) 0.019(5) -0.006(4) -0.003(4) C(49) 0.046(6) 0.032(6) 0.042(6) -0.005(4) -0.012(4) 0.007(4) C(50) 0.066(7) 0.040(7) 0.031(5) 0.000(5) 0.005(5) -0.006(4) C(51) 0.043(5) 0.043(7) 0.038(5) 0.012(5) 0.011(4) -0.012(5) C(52) 0.038(5) 0.052(8) 0.038(6) 0.001(5) 0.002(4) 0.007(5) C(53) 0.032(5) 0.060(8) 0.024(4) 0.005(4) 0.007(4) -0.015(4) C(54) 0.037(5) 0.047(7) 0.049(6) -0.003(5) 0.010(4) 0.001(5) C(55) 0.034(5) 0.058(8) 0.042(6) 0.000(5) -0.005(4) 0.009(5) C(56) 0.054(6) 0.071(9) 0.024(5) 0.011(6) 0.000(4) 0.015(5) C(57) 0.044(6) 0.10(1) 0.032(6) -0.001(6) 0.010(4) 0.009(6) C(58) 0.032(5) 0.060(8) 0.046(6) -0.015(5) 0.004(4) 0.005(5) C(59) 0.033(4) 0.056(7) 0.031(5) 0.000(5) 0.004(3) 0.001(5) C(60) 0.038(6) 0.055(7) 0.043(6) -0.009(5) 0.001(4) -0.015(5) C(61) 0.035(5) 0.08(1) 0.075(8) 0.003(6) 0.006(5) 0.009(8) C(62) 0.057(7) 0.068(10) 0.064(8) 0.016(6) 0.020(6) -0.009(7) C(63) 0.055(7) 0.049(8) 0.079(9) -0.005(6) 0.024(6) -0.024(6) C(64) 0.039(6) 0.073(9) 0.048(6) -0.008(5) 0.025(5) -0.019(6) C(65) 0.037(5) 0.045(7) 0.036(5) 0.010(4) 0.014(4) -0.005(4) C(66) 0.053(6) 0.032(7) 0.051(6) -0.002(5) 0.005(5) -0.011(5) C(67) 0.055(7) 0.044(8) 0.081(9) -0.012(5) 0.023(6) -0.013(6) C(68) 0.10(1) 0.035(9) 0.13(1) 0.016(7) 0.07(1) 0.032(9) C(69) 0.070(9) 0.07(1) 0.070(9) 0.011(8) 0.012(7) 0.011(8) C(70) 0.061(7) 0.07(1) 0.038(6) 0.013(7) 0.010(5) 0.003(6) C(71) 0.029(5) 0.041(7) 0.038(5) 0.000(4) 0.001(4) -0.001(4) C(72) 0.045(5) 0.020(6) 0.050(6) -0.005(4) 0.004(4) 0.004(4) C(73) 0.086(9) 0.027(7) 0.050(7) -0.012(6) 0.022(6) -0.011(5) C(74) 0.055(6) 0.046(8) 0.051(6) 0.007(5) 0.029(5) 0.002(5) C(75) 0.033(5) 0.044(7) 0.048(6) 0.002(4) 0.008(4) 0.003(5) C(76) 0.052(6) 0.025(6) 0.040(5) -0.003(4) 0.004(4) -0.004(4) C(77) 0.038(5) 0.019(5) 0.025(4) 0.008(4) 0.002(3) -0.003(3) C(78) 0.033(5) 0.036(6) 0.029(5) -0.008(4) 0.005(4) 0.004(4) C(79) 0.033(5) 0.043(7) 0.047(6) -0.004(5) 0.003(4) 0.002(5) C(80) 0.048(6) 0.053(8) 0.043(6) -0.008(5) -0.011(5) -0.009(5) C(81) 0.056(6) 0.030(6) 0.029(5) 0.006(4) -0.001(4) -0.011(4) C(82) 0.032(5) 0.042(7) 0.041(5) 0.001(4) -0.001(4) -0.015(5) C(83) 0.041(4) 0.018(5) 0.033(4) -0.007(4) 0.009(3) -0.011(4) C(84) 0.042(6) 0.045(8) 0.056(7) -0.007(5) 0.009(5) 0.000(5) C(85) 0.067(8) 0.07(1) 0.063(8) -0.019(7) 0.018(6) 0.011(7) C(86) 0.042(6) 0.07(1) 0.064(8) 0.004(6) 0.030(5) -0.001(7) C(87) 0.036(5) 0.07(1) 0.053(6) 0.003(5) 0.011(4) -0.010(6) C(88) 0.037(5) 0.056(8) 0.035(5) -0.001(5) 0.002(4) 0.001(5) C(89) 0.032(4) 0.023(5) 0.027(4) 0.001(4) 0.004(3) 0.001(4) C(90) 0.040(5) 0.033(6) 0.045(6) -0.006(4) -0.007(4) 0.008(5) C(91) 0.044(5) 0.060(8) 0.025(5) -0.011(5) -0.005(4) 0.006(5) C(92) 0.061(6) 0.043(7) 0.022(5) 0.002(5) 0.005(4) 0.000(4) C(93) 0.055(6) 0.035(7) 0.052(6) 0.000(5) 0.007(5) 0.006(5) C(94) 0.032(5) 0.035(6) 0.033(5) 0.003(4) 0.004(4) -0.002(4) B(1) 0.033(5) 0.041(7) 0.038(6) 0.006(4) 0.015(4) -0.001(5) B(2) 0.035(5) 0.028(6) 0.023(5) 0.004(4) -0.002(4) -0.011(4) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 2.0' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) N(1) 2.215(9) . . yes Rh(1) N(2) 2.202(8) . . yes Rh(1) N(3) 2.192(8) . . yes Rh(1) C(16) 2.06(1) . . yes Rh(1) C(19) 2.20(1) . . yes Rh(1) C(20) 2.16(1) . . yes Rh(1) C(21) 2.23(1) . . yes Rh(2) N(4) 2.212(9) . . yes Rh(2) N(5) 2.203(8) . . yes Rh(2) N(6) 2.209(9) . . yes Rh(2) C(39) 2.09(1) . . yes Rh(2) C(42) 2.16(1) . . yes Rh(2) C(43) 2.26(2) . . yes Rh(2) C(44) 2.21(1) . . yes S(1) C(5) 1.77(1) . . yes S(1) C(6) 1.74(1) . . yes S(2) C(10) 1.78(2) . . yes S(2) C(11) 1.77(2) . . yes S(3) C(1) 1.80(1) . . yes S(3) C(15) 1.77(1) . . yes S(4) C(28) 1.76(1) . . yes S(4) C(29) 1.76(1) . . yes S(5) C(33) 1.76(1) . . yes S(5) C(34) 1.78(2) . . yes S(6) C(24) 1.78(1) . . yes S(6) C(38) 1.73(2) . . yes O(1) C(17) 1.45(2) . . yes O(2) C(40) 1.61(2) . . yes N(1) C(1) 1.32(1) . . yes N(1) C(5) 1.35(1) . . yes N(2) C(6) 1.39(1) . . yes N(2) C(10) 1.31(2) . . yes N(3) C(11) 1.31(2) . . yes N(3) C(15) 1.38(2) . . yes N(4) C(24) 1.35(1) . . yes N(4) C(28) 1.37(1) . . yes N(5) C(29) 1.35(1) . . yes N(5) C(33) 1.37(2) . . yes N(6) C(34) 1.30(2) . . yes N(6) C(38) 1.42(2) . . yes C(1) C(2) 1.38(2) . . yes C(2) C(3) 1.36(2) . . yes C(3) C(4) 1.35(2) . . yes C(4) C(5) 1.40(2) . . yes C(6) C(7) 1.40(2) . . yes C(7) C(8) 1.35(3) . . yes C(8) C(9) 1.31(3) . . yes C(9) C(10) 1.41(2) . . yes C(11) C(12) 1.42(2) . . yes C(12) C(13) 1.26(4) . . yes C(13) C(14) 1.41(3) . . yes C(14) C(15) 1.41(2) . . yes C(16) C(17) 1.49(2) . . yes C(16) C(23) 1.48(2) . . yes C(17) C(18) 1.47(2) . . yes C(18) C(19) 1.55(2) . . yes C(19) C(20) 1.41(2) . . yes C(20) C(21) 1.46(2) . . yes C(21) C(22) 1.48(2) . . yes C(22) C(23) 1.57(2) . . yes C(24) C(25) 1.41(2) . . yes C(25) C(26) 1.33(3) . . yes C(26) C(27) 1.38(2) . . yes C(27) C(28) 1.35(2) . . yes C(29) C(30) 1.41(2) . . yes C(30) C(31) 1.41(2) . . yes C(31) C(32) 1.41(2) . . yes C(32) C(33) 1.39(2) . . yes C(34) C(35) 1.44(2) . . yes C(35) C(36) 1.40(4) . . yes C(36) C(37) 1.36(5) . . yes C(37) C(38) 1.35(2) . . yes C(39) C(40) 1.55(2) . . yes C(39) C(46) 1.40(2) . . yes C(40) C(41) 1.42(2) . . yes C(41) C(42) 1.52(2) . . yes C(42) C(43) 1.35(2) . . yes C(43) C(44) 1.57(3) . . yes C(44) C(45) 1.17(2) . . yes C(45) C(46) 1.75(4) . . yes C(47) C(48) 1.42(1) . . yes C(47) C(52) 1.43(2) . . yes C(47) B(1) 1.61(1) . . yes C(48) C(49) 1.39(1) . . yes C(49) C(50) 1.39(2) . . yes C(50) C(51) 1.38(1) . . yes C(51) C(52) 1.40(1) . . yes C(53) C(54) 1.41(1) . . yes C(53) C(58) 1.40(1) . . yes C(53) B(1) 1.66(1) . . yes C(54) C(55) 1.39(1) . . yes C(55) C(56) 1.38(2) . . yes C(56) C(57) 1.42(1) . . yes C(57) C(58) 1.40(2) . . yes C(59) C(60) 1.42(1) . . yes C(59) C(64) 1.39(2) . . yes C(59) B(1) 1.68(1) . . yes C(60) C(61) 1.42(2) . . yes C(61) C(62) 1.39(2) . . yes C(62) C(63) 1.38(2) . . yes C(63) C(64) 1.39(2) . . yes C(65) C(66) 1.45(1) . . yes C(65) C(70) 1.41(2) . . yes C(65) B(1) 1.62(2) . . yes C(66) C(67) 1.36(2) . . yes C(67) C(68) 1.43(2) . . yes C(68) C(69) 1.33(2) . . yes C(69) C(70) 1.34(2) . . yes C(71) C(72) 1.40(1) . . yes C(71) C(76) 1.39(1) . . yes C(71) B(2) 1.71(1) . . yes C(72) C(73) 1.37(2) . . yes C(73) C(74) 1.42(2) . . yes C(74) C(75) 1.39(1) . . yes C(75) C(76) 1.39(1) . . yes C(77) C(78) 1.40(1) . . yes C(77) C(82) 1.41(1) . . yes C(77) B(2) 1.62(1) . . yes C(78) C(79) 1.38(1) . . yes C(79) C(80) 1.40(2) . . yes C(80) C(81) 1.36(1) . . yes C(81) C(82) 1.41(1) . . yes C(83) C(84) 1.41(2) . . yes C(83) C(88) 1.42(1) . . yes C(83) B(2) 1.63(1) . . yes C(84) C(85) 1.41(2) . . yes C(85) C(86) 1.39(2) . . yes C(86) C(87) 1.33(2) . . yes C(87) C(88) 1.40(1) . . yes C(89) C(90) 1.38(1) . . yes C(89) C(94) 1.41(1) . . yes C(89) B(2) 1.69(1) . . yes C(90) C(91) 1.37(1) . . yes C(91) C(92) 1.41(2) . . yes C(92) C(93) 1.42(1) . . yes C(93) C(94) 1.42(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Rh(1) N(2) 83.8(3) . . . yes N(1) Rh(1) N(3) 84.5(3) . . . yes N(1) Rh(1) C(16) 178.1(4) . . . yes N(1) Rh(1) C(19) 101.7(4) . . . yes N(1) Rh(1) C(20) 88.1(5) . . . yes N(1) Rh(1) C(21) 101.5(4) . . . yes N(2) Rh(1) N(3) 84.1(3) . . . yes N(2) Rh(1) C(16) 94.6(4) . . . yes N(2) Rh(1) C(19) 102.2(4) . . . yes N(2) Rh(1) C(20) 135.9(5) . . . yes N(2) Rh(1) C(21) 171.5(4) . . . yes N(3) Rh(1) C(16) 94.3(4) . . . yes N(3) Rh(1) C(19) 171.5(4) . . . yes N(3) Rh(1) C(20) 138.1(5) . . . yes N(3) Rh(1) C(21) 103.0(4) . . . yes C(16) Rh(1) C(19) 79.6(5) . . . yes C(16) Rh(1) C(20) 93.8(5) . . . yes C(16) Rh(1) C(21) 80.2(4) . . . yes C(19) Rh(1) C(20) 37.8(6) . . . yes C(19) Rh(1) C(21) 70.3(4) . . . yes C(20) Rh(1) C(21) 38.8(5) . . . yes N(4) Rh(2) N(5) 83.9(3) . . . yes N(4) Rh(2) N(6) 85.2(3) . . . yes N(4) Rh(2) C(39) 175.4(5) . . . yes N(4) Rh(2) C(42) 95.4(4) . . . yes N(4) Rh(2) C(43) 85.0(5) . . . yes N(4) Rh(2) C(44) 103.9(5) . . . yes N(5) Rh(2) N(6) 83.4(3) . . . yes N(5) Rh(2) C(39) 100.4(4) . . . yes N(5) Rh(2) C(42) 169.8(4) . . . yes N(5) Rh(2) C(43) 134.5(5) . . . yes N(5) Rh(2) C(44) 100.2(5) . . . yes N(6) Rh(2) C(39) 93.5(4) . . . yes N(6) Rh(2) C(42) 106.7(4) . . . yes N(6) Rh(2) C(43) 139.2(6) . . . yes N(6) Rh(2) C(44) 170.5(4) . . . yes C(39) Rh(2) C(42) 80.7(5) . . . yes C(39) Rh(2) C(43) 93.1(6) . . . yes C(39) Rh(2) C(44) 77.2(5) . . . yes C(42) Rh(2) C(43) 35.5(6) . . . yes C(42) Rh(2) C(44) 70.0(6) . . . yes C(43) Rh(2) C(44) 41.1(7) . . . yes C(5) S(1) C(6) 101.8(5) . . . yes C(10) S(2) C(11) 105.5(6) . . . yes C(1) S(3) C(15) 101.7(5) . . . yes C(28) S(4) C(29) 103.6(5) . . . yes C(33) S(5) C(34) 105.4(6) . . . yes C(24) S(6) C(38) 105.7(6) . . . yes Rh(1) N(1) C(1) 121.6(7) . . . yes Rh(1) N(1) C(5) 122.1(8) . . . yes C(1) N(1) C(5) 116.2(10) . . . yes Rh(1) N(2) C(6) 118.7(7) . . . yes Rh(1) N(2) C(10) 124.1(9) . . . yes C(6) N(2) C(10) 117(1) . . . yes Rh(1) N(3) C(11) 125.8(9) . . . yes Rh(1) N(3) C(15) 119.3(7) . . . yes C(11) N(3) C(15) 114.7(10) . . . yes Rh(2) N(4) C(24) 121.2(8) . . . yes Rh(2) N(4) C(28) 121.5(7) . . . yes C(24) N(4) C(28) 117.1(9) . . . yes Rh(2) N(5) C(29) 119.0(7) . . . yes Rh(2) N(5) C(33) 123.4(7) . . . yes C(29) N(5) C(33) 117.6(9) . . . yes Rh(2) N(6) C(34) 123.8(8) . . . yes Rh(2) N(6) C(38) 116.1(9) . . . yes C(34) N(6) C(38) 119(1) . . . yes S(3) C(1) N(1) 120.2(8) . . . yes S(3) C(1) C(2) 115.4(9) . . . yes N(1) C(1) C(2) 123(1) . . . yes C(1) C(2) C(3) 119(1) . . . yes C(2) C(3) C(4) 118(1) . . . yes C(3) C(4) C(5) 119(1) . . . yes S(1) C(5) N(1) 118.8(9) . . . yes S(1) C(5) C(4) 118.7(8) . . . yes N(1) C(5) C(4) 122(1) . . . yes S(1) C(6) N(2) 121.6(8) . . . yes S(1) C(6) C(7) 118(1) . . . yes N(2) C(6) C(7) 119(1) . . . yes C(6) C(7) C(8) 120(1) . . . yes C(7) C(8) C(9) 118(1) . . . yes C(8) C(9) C(10) 121(1) . . . yes S(2) C(10) N(2) 123(1) . . . yes S(2) C(10) C(9) 114(1) . . . yes N(2) C(10) C(9) 121(1) . . . yes S(2) C(11) N(3) 121.9(9) . . . yes S(2) C(11) C(12) 115(1) . . . yes N(3) C(11) C(12) 123(1) . . . yes C(11) C(12) C(13) 122(1) . . . yes C(12) C(13) C(14) 117(1) . . . yes C(13) C(14) C(15) 118(1) . . . yes S(3) C(15) N(3) 120.9(8) . . . yes S(3) C(15) C(14) 116(1) . . . yes N(3) C(15) C(14) 122(1) . . . yes Rh(1) C(16) C(17) 111.1(9) . . . yes Rh(1) C(16) C(23) 109.5(9) . . . yes C(17) C(16) C(23) 115(1) . . . yes O(1) C(17) C(16) 111(1) . . . yes O(1) C(17) C(18) 106(1) . . . yes C(16) C(17) C(18) 112(1) . . . yes C(17) C(18) C(19) 109(1) . . . yes Rh(1) C(19) C(18) 110.7(8) . . . yes Rh(1) C(19) C(20) 69.5(7) . . . yes C(18) C(19) C(20) 120(1) . . . yes Rh(1) C(20) C(19) 72.7(8) . . . yes Rh(1) C(20) C(21) 73.3(7) . . . yes C(19) C(20) C(21) 125(1) . . . yes Rh(1) C(21) C(20) 67.9(6) . . . yes Rh(1) C(21) C(22) 110.9(9) . . . yes C(20) C(21) C(22) 119(1) . . . yes C(21) C(22) C(23) 109.4(10) . . . yes C(16) C(23) C(22) 110(1) . . . yes S(6) C(24) N(4) 122.3(9) . . . yes S(6) C(24) C(25) 117(1) . . . yes N(4) C(24) C(25) 119(1) . . . yes C(24) C(25) C(26) 122(1) . . . yes C(25) C(26) C(27) 117(1) . . . yes C(26) C(27) C(28) 120(1) . . . yes S(4) C(28) N(4) 118.6(8) . . . yes S(4) C(28) C(27) 118.8(9) . . . yes N(4) C(28) C(27) 122(1) . . . yes S(4) C(29) N(5) 122.8(8) . . . yes S(4) C(29) C(30) 115.7(8) . . . yes N(5) C(29) C(30) 121(1) . . . yes C(29) C(30) C(31) 120(1) . . . yes C(30) C(31) C(32) 117(1) . . . yes C(31) C(32) C(33) 118(1) . . . yes S(5) C(33) N(5) 121.5(9) . . . yes S(5) C(33) C(32) 114.5(10) . . . yes N(5) C(33) C(32) 123(1) . . . yes S(5) C(34) N(6) 122.5(9) . . . yes S(5) C(34) C(35) 115(1) . . . yes N(6) C(34) C(35) 122(1) . . . yes C(34) C(35) C(36) 115(2) . . . yes C(35) C(36) C(37) 121(1) . . . yes C(36) C(37) C(38) 119(2) . . . yes S(6) C(38) N(6) 124.8(8) . . . yes S(6) C(38) C(37) 114(1) . . . yes N(6) C(38) C(37) 120(1) . . . yes Rh(2) C(39) C(40) 110.5(9) . . . yes Rh(2) C(39) C(46) 97(1) . . . yes C(40) C(39) C(46) 120(1) . . . yes O(2) C(40) C(39) 105(1) . . . yes O(2) C(40) C(41) 91(1) . . . yes C(39) C(40) C(41) 113(1) . . . yes C(40) C(41) C(42) 115(1) . . . yes Rh(2) C(42) C(41) 111.0(10) . . . yes Rh(2) C(42) C(43) 76(1) . . . yes C(41) C(42) C(43) 124(1) . . . yes Rh(2) C(43) C(42) 68.1(10) . . . yes Rh(2) C(43) C(44) 67.5(10) . . . yes C(42) C(43) C(44) 117(1) . . . yes Rh(2) C(44) C(43) 71.4(8) . . . yes Rh(2) C(44) C(45) 123(1) . . . yes C(43) C(44) C(45) 112(2) . . . yes C(44) C(45) C(46) 92(1) . . . yes C(39) C(46) C(45) 112(1) . . . yes C(48) C(47) C(52) 113.1(9) . . . yes C(48) C(47) B(1) 124.7(9) . . . yes C(52) C(47) B(1) 121.9(8) . . . yes C(47) C(48) C(49) 124.3(10) . . . yes C(48) C(49) C(50) 120.2(9) . . . yes C(49) C(50) C(51) 118.5(9) . . . yes C(50) C(51) C(52) 121.2(10) . . . yes C(47) C(52) C(51) 122.7(9) . . . yes C(54) C(53) C(58) 114.5(9) . . . yes C(54) C(53) B(1) 122.8(9) . . . yes C(58) C(53) B(1) 122.4(8) . . . yes C(53) C(54) C(55) 123.3(10) . . . yes C(54) C(55) C(56) 120.8(9) . . . yes C(55) C(56) C(57) 118(1) . . . yes C(56) C(57) C(58) 119(1) . . . yes C(53) C(58) C(57) 123.9(9) . . . yes C(60) C(59) C(64) 115.3(9) . . . yes C(60) C(59) B(1) 121(1) . . . yes C(64) C(59) B(1) 123.2(9) . . . yes C(59) C(60) C(61) 120(1) . . . yes C(60) C(61) C(62) 121(1) . . . yes C(61) C(62) C(63) 117(1) . . . yes C(62) C(63) C(64) 121(1) . . . yes C(59) C(64) C(63) 123.8(10) . . . yes C(66) C(65) C(70) 113.2(10) . . . yes C(66) C(65) B(1) 124.5(9) . . . yes C(70) C(65) B(1) 122.3(9) . . . yes C(65) C(66) C(67) 121(1) . . . yes C(66) C(67) C(68) 120(1) . . . yes C(67) C(68) C(69) 119(1) . . . yes C(68) C(69) C(70) 121(1) . . . yes C(65) C(70) C(69) 124(1) . . . yes C(72) C(71) C(76) 115.1(9) . . . yes C(72) C(71) B(2) 121.8(8) . . . yes C(76) C(71) B(2) 123.0(8) . . . yes C(71) C(72) C(73) 121.6(9) . . . yes C(72) C(73) C(74) 122(1) . . . yes C(73) C(74) C(75) 116(1) . . . yes C(74) C(75) C(76) 120.1(9) . . . yes C(71) C(76) C(75) 124.5(9) . . . yes C(78) C(77) C(82) 115.1(8) . . . yes C(78) C(77) B(2) 124.0(8) . . . yes C(82) C(77) B(2) 120.7(7) . . . yes C(77) C(78) C(79) 121.9(9) . . . yes C(78) C(79) C(80) 121.5(9) . . . yes C(79) C(80) C(81) 118.9(10) . . . yes C(80) C(81) C(82) 119.2(9) . . . yes C(77) C(82) C(81) 123.3(8) . . . yes C(84) C(83) C(88) 113.5(8) . . . yes C(84) C(83) B(2) 122.5(8) . . . yes C(88) C(83) B(2) 123.9(10) . . . yes C(83) C(84) C(85) 123.7(10) . . . yes C(84) C(85) C(86) 118(1) . . . yes C(85) C(86) C(87) 119(1) . . . yes C(86) C(87) C(88) 122(1) . . . yes C(83) C(88) C(87) 122(1) . . . yes C(90) C(89) C(94) 114.9(8) . . . yes C(90) C(89) B(2) 123.6(8) . . . yes C(94) C(89) B(2) 121.5(7) . . . yes C(89) C(90) C(91) 123.7(9) . . . yes C(90) C(91) C(92) 120.7(8) . . . yes C(91) C(92) C(93) 119.2(9) . . . yes C(92) C(93) C(94) 116.6(9) . . . yes C(89) C(94) C(93) 124.8(8) . . . yes C(47) B(1) C(53) 107.4(8) . . . yes C(47) B(1) C(59) 113.1(8) . . . yes C(47) B(1) C(65) 109.3(8) . . . yes C(53) B(1) C(59) 108.1(8) . . . yes C(53) B(1) C(65) 112.4(7) . . . yes C(59) B(1) C(65) 106.7(9) . . . yes C(71) B(2) C(77) 111.9(7) . . . yes C(71) B(2) C(83) 107.2(8) . . . yes C(71) B(2) C(89) 104.3(7) . . . yes C(77) B(2) C(83) 112.4(7) . . . yes C(77) B(2) C(89) 109.2(7) . . . yes C(83) B(2) C(89) 111.5(7) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh(1) N(1) C(1) S(3) -3(1) . . . . yes Rh(1) N(1) C(1) C(2) -175.3(8) . . . . yes Rh(1) N(1) C(5) S(1) 2(1) . . . . yes Rh(1) N(1) C(5) C(4) 174.6(7) . . . . yes Rh(1) N(2) C(6) S(1) 7(1) . . . . yes Rh(1) N(2) C(6) C(7) -167(1) . . . . yes Rh(1) N(2) C(10) S(2) -4(1) . . . . yes Rh(1) N(2) C(10) C(9) 168.4(10) . . . . yes Rh(1) N(3) C(11) S(2) 12(1) . . . . yes Rh(1) N(3) C(11) C(12) -165(1) . . . . yes Rh(1) N(3) C(15) S(3) -11(1) . . . . yes Rh(1) N(3) C(15) C(14) 164.3(9) . . . . yes Rh(1) C(16) C(17) O(1) 72(1) . . . . yes Rh(1) C(16) C(17) C(18) -46(1) . . . . yes Rh(1) C(16) C(23) C(22) 48(1) . . . . yes Rh(1) C(19) C(18) C(17) -16(1) . . . . yes Rh(1) C(19) C(20) C(21) -53(1) . . . . yes Rh(1) C(20) C(19) C(18) 102(1) . . . . yes Rh(1) C(20) C(21) C(22) -102(1) . . . . yes Rh(1) C(21) C(20) C(19) 53(1) . . . . yes Rh(1) C(21) C(22) C(23) 17(1) . . . . yes Rh(2) N(4) C(24) S(6) 4(1) . . . . yes Rh(2) N(4) C(24) C(25) -169.7(9) . . . . yes Rh(2) N(4) C(28) S(4) -8(1) . . . . yes Rh(2) N(4) C(28) C(27) 170.1(9) . . . . yes Rh(2) N(5) C(29) S(4) 4.2(10) . . . . yes Rh(2) N(5) C(29) C(30) -168.1(7) . . . . yes Rh(2) N(5) C(33) S(5) -5(1) . . . . yes Rh(2) N(5) C(33) C(32) 170.0(8) . . . . yes Rh(2) N(6) C(34) S(5) 14(1) . . . . yes Rh(2) N(6) C(34) C(35) -161.4(10) . . . . yes Rh(2) N(6) C(38) S(6) -17(1) . . . . yes Rh(2) N(6) C(38) C(37) 163.4(10) . . . . yes Rh(2) C(39) C(40) O(2) -65(1) . . . . yes Rh(2) C(39) C(40) C(41) 32(1) . . . . yes Rh(2) C(39) C(46) C(45) -61(1) . . . . yes Rh(2) C(42) C(41) C(40) 2(1) . . . . yes Rh(2) C(42) C(43) C(44) 47(1) . . . . yes Rh(2) C(43) C(42) C(41) -106(1) . . . . yes Rh(2) C(43) C(44) C(45) 119(1) . . . . yes Rh(2) C(44) C(43) C(42) -47(1) . . . . yes Rh(2) C(44) C(45) C(46) -31(2) . . . . yes S(1) C(5) N(1) C(1) 179.1(7) . . . . yes S(1) C(5) C(4) C(3) 176.3(8) . . . . yes S(1) C(6) N(2) C(10) -171.0(9) . . . . yes S(1) C(6) C(7) C(8) 176(1) . . . . yes S(2) C(10) N(2) C(6) 174.2(9) . . . . yes S(2) C(10) C(9) C(8) 179(1) . . . . yes S(2) C(11) N(3) C(15) -172.2(8) . . . . yes S(2) C(11) C(12) C(13) -175(1) . . . . yes S(3) C(1) N(1) C(5) 179.5(7) . . . . yes S(3) C(1) C(2) C(3) -174.4(9) . . . . yes S(3) C(15) N(3) C(11) 173.6(8) . . . . yes S(3) C(15) C(14) C(13) 177(1) . . . . yes S(4) C(28) N(4) C(24) 176.9(8) . . . . yes S(4) C(28) C(27) C(26) 178(1) . . . . yes S(4) C(29) N(5) C(33) -176.4(7) . . . . yes S(4) C(29) C(30) C(31) -178.3(8) . . . . yes S(5) C(33) N(5) C(29) 175.4(7) . . . . yes S(5) C(33) C(32) C(31) 176.6(9) . . . . yes S(5) C(34) N(6) C(38) -175.8(7) . . . . yes S(5) C(34) C(35) C(36) -178(1) . . . . yes S(6) C(24) N(4) C(28) 179.7(8) . . . . yes S(6) C(24) C(25) C(26) -175(1) . . . . yes S(6) C(38) N(6) C(34) 171.8(8) . . . . yes S(6) C(38) C(37) C(36) -178(1) . . . . yes O(1) C(17) C(16) C(23) -161(1) . . . . yes O(1) C(17) C(18) C(19) -82(1) . . . . yes O(2) C(40) C(39) C(46) -178(1) . . . . yes O(2) C(40) C(41) C(42) 84(1) . . . . yes N(1) Rh(1) N(2) C(6) -51.1(8) . . . . yes N(1) Rh(1) N(2) C(10) 127.6(10) . . . . yes N(1) Rh(1) N(3) C(11) -132.2(9) . . . . yes N(1) Rh(1) N(3) C(15) 53.2(7) . . . . yes N(1) Rh(1) C(16) C(17) -105(12) . . . . yes N(1) Rh(1) C(16) C(23) 125(12) . . . . yes N(1) Rh(1) C(19) C(18) 172.9(8) . . . . yes N(1) Rh(1) C(19) C(20) -71.1(8) . . . . yes N(1) Rh(1) C(20) C(19) 112.0(8) . . . . yes N(1) Rh(1) C(20) C(21) -111.2(8) . . . . yes N(1) Rh(1) C(21) C(20) 72.0(8) . . . . yes N(1) Rh(1) C(21) C(22) -173.1(9) . . . . yes N(1) C(1) S(3) C(15) 57.8(10) . . . . yes N(1) C(1) C(2) C(3) -2(1) . . . . yes N(1) C(5) S(1) C(6) -58.4(9) . . . . yes N(1) C(5) C(4) C(3) 4(1) . . . . yes N(2) Rh(1) N(1) C(1) -130.2(8) . . . . yes N(2) Rh(1) N(1) C(5) 46.4(7) . . . . yes N(2) Rh(1) N(3) C(11) -47.9(8) . . . . yes N(2) Rh(1) N(3) C(15) 137.5(7) . . . . yes N(2) Rh(1) C(16) C(17) -74.5(8) . . . . yes N(2) Rh(1) C(16) C(23) 157.2(8) . . . . yes N(2) Rh(1) C(19) C(18) 86.8(8) . . . . yes N(2) Rh(1) C(19) C(20) -157.2(8) . . . . yes N(2) Rh(1) C(20) C(19) 32(1) . . . . yes N(2) Rh(1) C(20) C(21) 169.8(6) . . . . yes N(2) Rh(1) C(21) C(20) -55(2) . . . . yes N(2) Rh(1) C(21) C(22) 58(2) . . . . yes N(2) C(6) S(1) C(5) 52(1) . . . . yes N(2) C(6) C(7) C(8) -8(2) . . . . yes N(2) C(10) S(2) C(11) -42(1) . . . . yes N(2) C(10) C(9) C(8) 5(2) . . . . yes N(3) Rh(1) N(1) C(1) -45.6(8) . . . . yes N(3) Rh(1) N(1) C(5) 131.0(8) . . . . yes N(3) Rh(1) N(2) C(6) -136.2(8) . . . . yes N(3) Rh(1) N(2) C(10) 42.5(10) . . . . yes N(3) Rh(1) C(16) C(17) -158.9(8) . . . . yes N(3) Rh(1) C(16) C(23) 72.8(8) . . . . yes N(3) Rh(1) C(19) C(18) -50(3) . . . . yes N(3) Rh(1) C(19) C(20) 65(3) . . . . yes N(3) Rh(1) C(20) C(19) -168.4(6) . . . . yes N(3) Rh(1) C(20) C(21) -31(1) . . . . yes N(3) Rh(1) C(21) C(20) 159.0(8) . . . . yes N(3) Rh(1) C(21) C(22) -86.1(9) . . . . yes N(3) C(11) S(2) C(10) 37(1) . . . . yes N(3) C(11) C(12) C(13) 3(2) . . . . yes N(3) C(15) S(3) C(1) -48.6(9) . . . . yes N(3) C(15) C(14) C(13) 1(2) . . . . yes N(4) Rh(2) N(5) C(29) -49.2(7) . . . . yes N(4) Rh(2) N(5) C(33) 131.4(7) . . . . yes N(4) Rh(2) N(6) C(34) -135.6(9) . . . . yes N(4) Rh(2) N(6) C(38) 54.4(7) . . . . yes N(4) Rh(2) C(39) C(40) 8(5) . . . . yes N(4) Rh(2) C(39) C(46) 135(5) . . . . yes N(4) Rh(2) C(42) C(41) -164.8(9) . . . . yes N(4) Rh(2) C(42) C(43) 73.6(9) . . . . yes N(4) Rh(2) C(43) C(42) -106.5(9) . . . . yes N(4) Rh(2) C(43) C(44) 117.9(8) . . . . yes N(4) Rh(2) C(44) C(43) -65.1(8) . . . . yes N(4) Rh(2) C(44) C(45) -170(2) . . . . yes N(4) C(24) S(6) C(38) 46(1) . . . . yes N(4) C(24) C(25) C(26) 0(1) . . . . yes N(4) C(28) S(4) C(29) -49.6(9) . . . . yes N(4) C(28) C(27) C(26) 0(1) . . . . yes N(5) Rh(2) N(4) C(24) -133.0(9) . . . . yes N(5) Rh(2) N(4) C(28) 52.4(8) . . . . yes N(5) Rh(2) N(6) C(34) -51.2(9) . . . . yes N(5) Rh(2) N(6) C(38) 138.7(7) . . . . yes N(5) Rh(2) C(39) C(40) 166.3(9) . . . . yes N(5) Rh(2) C(39) C(46) -66(1) . . . . yes N(5) Rh(2) C(42) C(41) 109(2) . . . . yes N(5) Rh(2) C(42) C(43) -11(2) . . . . yes N(5) Rh(2) C(43) C(42) 177.1(6) . . . . yes N(5) Rh(2) C(43) C(44) 41(1) . . . . yes N(5) Rh(2) C(44) C(43) -151.3(8) . . . . yes N(5) Rh(2) C(44) C(45) 103(2) . . . . yes N(5) C(29) S(4) C(28) 53.4(8) . . . . yes N(5) C(29) C(30) C(31) -5(1) . . . . yes N(5) C(33) S(5) C(34) -44.7(10) . . . . yes N(5) C(33) C(32) C(31) 1(1) . . . . yes N(6) Rh(2) N(4) C(24) -49.2(9) . . . . yes N(6) Rh(2) N(4) C(28) 136.2(9) . . . . yes N(6) Rh(2) N(5) C(29) -135.1(7) . . . . yes N(6) Rh(2) N(5) C(33) 45.5(7) . . . . yes N(6) Rh(2) C(39) C(40) 82.4(10) . . . . yes N(6) Rh(2) C(39) C(46) -150(1) . . . . yes N(6) Rh(2) C(42) C(41) -78.2(9) . . . . yes N(6) Rh(2) C(42) C(43) 160.2(8) . . . . yes N(6) Rh(2) C(43) C(42) -29(1) . . . . yes N(6) Rh(2) C(43) C(44) -165.4(7) . . . . yes N(6) Rh(2) C(44) C(43) 97(3) . . . . yes N(6) Rh(2) C(44) C(45) -7(5) . . . . yes N(6) C(34) S(5) C(33) 40(1) . . . . yes N(6) C(34) C(35) C(36) -2(2) . . . . yes N(6) C(38) S(6) C(24) -38.5(10) . . . . yes N(6) C(38) C(37) C(36) 0(2) . . . . yes C(1) S(3) C(15) C(14) 135.6(10) . . . . yes C(1) N(1) Rh(1) C(16) -98(12) . . . . yes C(1) N(1) Rh(1) C(19) 128.6(8) . . . . yes C(1) N(1) Rh(1) C(20) 93.2(9) . . . . yes C(1) N(1) Rh(1) C(21) 56.6(8) . . . . yes C(1) N(1) C(5) C(4) -8(1) . . . . yes C(1) C(2) C(3) C(4) -2(1) . . . . yes C(2) C(1) S(3) C(15) -129.9(9) . . . . yes C(2) C(1) N(1) C(5) 7(1) . . . . yes C(2) C(3) C(4) C(5) 1(1) . . . . yes C(4) C(5) S(1) C(6) 129.1(8) . . . . yes C(5) S(1) C(6) C(7) -132(1) . . . . yes C(5) N(1) Rh(1) C(16) 77(12) . . . . yes C(5) N(1) Rh(1) C(19) -54.8(8) . . . . yes C(5) N(1) Rh(1) C(20) -90.2(8) . . . . yes C(5) N(1) Rh(1) C(21) -126.8(8) . . . . yes C(6) N(2) Rh(1) C(16) 129.9(8) . . . . yes C(6) N(2) Rh(1) C(19) 49.6(9) . . . . yes C(6) N(2) Rh(1) C(20) 29(1) . . . . yes C(6) N(2) Rh(1) C(21) 77(2) . . . . yes C(6) N(2) C(10) C(9) -12(1) . . . . yes C(6) C(7) C(8) C(9) 0(2) . . . . yes C(7) C(6) N(2) C(10) 14(1) . . . . yes C(7) C(8) C(9) C(10) 0(2) . . . . yes C(9) C(10) S(2) C(11) 143(1) . . . . yes C(10) S(2) C(11) C(12) -143(1) . . . . yes C(10) N(2) Rh(1) C(16) -51(1) . . . . yes C(10) N(2) Rh(1) C(19) -131.7(10) . . . . yes C(10) N(2) Rh(1) C(20) -151(1) . . . . yes C(10) N(2) Rh(1) C(21) -103(2) . . . . yes C(11) N(3) Rh(1) C(16) 46.3(9) . . . . yes C(11) N(3) Rh(1) C(19) 90(3) . . . . yes C(11) N(3) Rh(1) C(20) 146.9(10) . . . . yes C(11) N(3) Rh(1) C(21) 127.2(9) . . . . yes C(11) N(3) C(15) C(14) -10(1) . . . . yes C(11) C(12) C(13) C(14) -13(2) . . . . yes C(12) C(11) N(3) C(15) 8(1) . . . . yes C(12) C(13) C(14) C(15) 10(2) . . . . yes C(15) N(3) Rh(1) C(16) -128.3(7) . . . . yes C(15) N(3) Rh(1) C(19) -84(3) . . . . yes C(15) N(3) Rh(1) C(20) -27(1) . . . . yes C(15) N(3) Rh(1) C(21) -47.4(8) . . . . yes C(16) Rh(1) C(19) C(18) -5.7(8) . . . . yes C(16) Rh(1) C(19) C(20) 110.3(9) . . . . yes C(16) Rh(1) C(20) C(19) -67.6(8) . . . . yes C(16) Rh(1) C(20) C(21) 69.2(8) . . . . yes C(16) Rh(1) C(21) C(20) -108.8(9) . . . . yes C(16) Rh(1) C(21) C(22) 6.1(9) . . . . yes C(16) C(17) C(18) C(19) 40(1) . . . . yes C(16) C(23) C(22) C(21) -43(1) . . . . yes C(17) C(16) Rh(1) C(19) 27.1(8) . . . . yes C(17) C(16) Rh(1) C(20) 62.2(9) . . . . yes C(17) C(16) Rh(1) C(21) 98.7(9) . . . . yes C(17) C(16) C(23) C(22) -77(1) . . . . yes C(17) C(18) C(19) C(20) -94(1) . . . . yes C(18) C(17) C(16) C(23) 78(1) . . . . yes C(18) C(19) Rh(1) C(20) -116(1) . . . . yes C(18) C(19) Rh(1) C(21) -88.9(9) . . . . yes C(18) C(19) C(20) C(21) 48(1) . . . . yes C(19) Rh(1) C(16) C(23) -101.3(9) . . . . yes C(19) Rh(1) C(20) C(21) 136(1) . . . . yes C(19) Rh(1) C(21) C(20) -26.4(8) . . . . yes C(19) Rh(1) C(21) C(22) 88.5(10) . . . . yes C(19) C(20) Rh(1) C(21) -136(1) . . . . yes C(19) C(20) C(21) C(22) -48(1) . . . . yes C(20) Rh(1) C(16) C(23) -66.1(9) . . . . yes C(20) Rh(1) C(21) C(22) 114(1) . . . . yes C(20) C(19) Rh(1) C(21) 27.1(8) . . . . yes C(20) C(21) C(22) C(23) 93(1) . . . . yes C(21) Rh(1) C(16) C(23) -29.7(8) . . . . yes C(24) S(6) C(38) C(37) 140.4(10) . . . . yes C(24) N(4) Rh(2) C(39) 24(5) . . . . yes C(24) N(4) Rh(2) C(42) 57.2(9) . . . . yes C(24) N(4) Rh(2) C(43) 91.2(10) . . . . yes C(24) N(4) Rh(2) C(44) 127.9(10) . . . . yes C(24) N(4) C(28) C(27) -4(1) . . . . yes C(24) C(25) C(26) C(27) -4(2) . . . . yes C(25) C(24) S(6) C(38) -138.8(9) . . . . yes C(25) C(24) N(4) C(28) 5(1) . . . . yes C(25) C(26) C(27) C(28) 4(2) . . . . yes C(27) C(28) S(4) C(29) 132.0(10) . . . . yes C(28) S(4) C(29) C(30) -134.0(8) . . . . yes C(28) N(4) Rh(2) C(39) -149(5) . . . . yes C(28) N(4) Rh(2) C(42) -117.4(9) . . . . yes C(28) N(4) Rh(2) C(43) -83.4(9) . . . . yes C(28) N(4) Rh(2) C(44) -46.6(10) . . . . yes C(29) N(5) Rh(2) C(39) 132.6(7) . . . . yes C(29) N(5) Rh(2) C(42) 37(2) . . . . yes C(29) N(5) Rh(2) C(43) 27.6(9) . . . . yes C(29) N(5) Rh(2) C(44) 53.9(8) . . . . yes C(29) N(5) C(33) C(32) -9(1) . . . . yes C(29) C(30) C(31) C(32) -2(1) . . . . yes C(30) C(29) N(5) C(33) 11(1) . . . . yes C(30) C(31) C(32) C(33) 4(1) . . . . yes C(32) C(33) S(5) C(34) 139.7(9) . . . . yes C(33) S(5) C(34) C(35) -143.6(10) . . . . yes C(33) N(5) Rh(2) C(39) -46.8(8) . . . . yes C(33) N(5) Rh(2) C(42) -142(1) . . . . yes C(33) N(5) Rh(2) C(43) -151.8(9) . . . . yes C(33) N(5) Rh(2) C(44) -125.5(8) . . . . yes C(34) N(6) Rh(2) C(39) 48.8(9) . . . . yes C(34) N(6) Rh(2) C(42) 130.2(9) . . . . yes C(34) N(6) Rh(2) C(43) 147.8(10) . . . . yes C(34) N(6) Rh(2) C(44) 61(3) . . . . yes C(34) N(6) C(38) C(37) -7(1) . . . . yes C(34) C(35) C(36) C(37) -4(2) . . . . yes C(35) C(34) N(6) C(38) 8(1) . . . . yes C(35) C(36) C(37) C(38) 5(2) . . . . yes C(38) N(6) Rh(2) C(39) -121.2(7) . . . . yes C(38) N(6) Rh(2) C(42) -39.8(8) . . . . yes C(38) N(6) Rh(2) C(43) -22(1) . . . . yes C(38) N(6) Rh(2) C(44) -108(3) . . . . yes C(39) Rh(2) C(42) C(41) 12.7(9) . . . . yes C(39) Rh(2) C(42) C(43) -108.9(9) . . . . yes C(39) Rh(2) C(43) C(42) 69.2(9) . . . . yes C(39) Rh(2) C(43) C(44) -66.4(8) . . . . yes C(39) Rh(2) C(44) C(43) 110.3(9) . . . . yes C(39) Rh(2) C(44) C(45) 5(2) . . . . yes C(39) C(40) C(41) C(42) -22(1) . . . . yes C(39) C(46) C(45) C(44) 64(2) . . . . yes C(40) C(39) Rh(2) C(42) -24.0(9) . . . . yes C(40) C(39) Rh(2) C(43) -57(1) . . . . yes C(40) C(39) Rh(2) C(44) -95(1) . . . . yes C(40) C(39) C(46) C(45) 58(1) . . . . yes C(40) C(41) C(42) C(43) 89(2) . . . . yes C(41) C(40) C(39) C(46) -79(1) . . . . yes C(41) C(42) Rh(2) C(43) 121(1) . . . . yes C(41) C(42) Rh(2) C(44) 92.3(10) . . . . yes C(41) C(42) C(43) C(44) -59(2) . . . . yes C(42) Rh(2) C(39) C(46) 102(1) . . . . yes C(42) Rh(2) C(43) C(44) -135(1) . . . . yes C(42) Rh(2) C(44) C(43) 25.6(8) . . . . yes C(42) Rh(2) C(44) C(45) -79(2) . . . . yes C(42) C(43) Rh(2) C(44) 135(1) . . . . yes C(42) C(43) C(44) C(45) 72(2) . . . . yes C(43) Rh(2) C(39) C(46) 69(1) . . . . yes C(43) Rh(2) C(44) C(45) -104(2) . . . . yes C(43) C(42) Rh(2) C(44) -29.3(9) . . . . yes C(43) C(44) C(45) C(46) -113(1) . . . . yes C(44) Rh(2) C(39) C(46) 31(1) . . . . yes C(47) C(48) C(49) C(50) 2(1) . . . . yes C(47) C(52) C(51) C(50) -2(1) . . . . yes C(47) B(1) C(53) C(54) 87(1) . . . . yes C(47) B(1) C(53) C(58) -85(1) . . . . yes C(47) B(1) C(59) C(60) 34(1) . . . . yes C(47) B(1) C(59) C(64) -145.9(10) . . . . yes C(47) B(1) C(65) C(66) -150.3(10) . . . . yes C(47) B(1) C(65) C(70) 33(1) . . . . yes C(48) C(47) C(52) C(51) 1(1) . . . . yes C(48) C(47) B(1) C(53) 149.0(10) . . . . yes C(48) C(47) B(1) C(59) 29(1) . . . . yes C(48) C(47) B(1) C(65) -88(1) . . . . yes C(48) C(49) C(50) C(51) -2(1) . . . . yes C(49) C(48) C(47) C(52) -1(1) . . . . yes C(49) C(48) C(47) B(1) 171(1) . . . . yes C(49) C(50) C(51) C(52) 2(1) . . . . yes C(51) C(52) C(47) B(1) -171(1) . . . . yes C(52) C(47) B(1) C(53) -38(1) . . . . yes C(52) C(47) B(1) C(59) -157(1) . . . . yes C(52) C(47) B(1) C(65) 83(1) . . . . yes C(53) C(54) C(55) C(56) 0(1) . . . . yes C(53) C(58) C(57) C(56) 0(1) . . . . yes C(53) B(1) C(59) C(60) -83(1) . . . . yes C(53) B(1) C(59) C(64) 95(1) . . . . yes C(53) B(1) C(65) C(66) -31(1) . . . . yes C(53) B(1) C(65) C(70) 152.6(10) . . . . yes C(54) C(53) C(58) C(57) -1(1) . . . . yes C(54) C(53) B(1) C(59) -149.8(10) . . . . yes C(54) C(53) B(1) C(65) -32(1) . . . . yes C(54) C(55) C(56) C(57) 0(1) . . . . yes C(55) C(54) C(53) C(58) 0(1) . . . . yes C(55) C(54) C(53) B(1) -173.3(10) . . . . yes C(55) C(56) C(57) C(58) 0(1) . . . . yes C(57) C(58) C(53) B(1) 172(1) . . . . yes C(58) C(53) B(1) C(59) 36(1) . . . . yes C(58) C(53) B(1) C(65) 154.1(10) . . . . yes C(59) C(60) C(61) C(62) 2(1) . . . . yes C(59) C(64) C(63) C(62) 3(1) . . . . yes C(59) B(1) C(65) C(66) 87(1) . . . . yes C(59) B(1) C(65) C(70) -89(1) . . . . yes C(60) C(59) C(64) C(63) -1(1) . . . . yes C(60) C(59) B(1) C(65) 155.0(9) . . . . yes C(60) C(61) C(62) C(63) 0(1) . . . . yes C(61) C(60) C(59) C(64) -1(1) . . . . yes C(61) C(60) C(59) B(1) 177.4(10) . . . . yes C(61) C(62) C(63) C(64) -2(1) . . . . yes C(63) C(64) C(59) B(1) 179(1) . . . . yes C(64) C(59) B(1) C(65) -25(1) . . . . yes C(65) C(66) C(67) C(68) 0(1) . . . . yes C(65) C(70) C(69) C(68) 1(2) . . . . yes C(66) C(65) C(70) C(69) 0(1) . . . . yes C(66) C(67) C(68) C(69) 1(2) . . . . yes C(67) C(66) C(65) C(70) 0(1) . . . . yes C(67) C(66) C(65) B(1) -177(1) . . . . yes C(67) C(68) C(69) C(70) -2(2) . . . . yes C(69) C(70) C(65) B(1) 176(1) . . . . yes C(71) C(72) C(73) C(74) -1(1) . . . . yes C(71) C(76) C(75) C(74) -2(1) . . . . yes C(71) B(2) C(77) C(78) 34(1) . . . . yes C(71) B(2) C(77) C(82) -150.4(8) . . . . yes C(71) B(2) C(83) C(84) 30(1) . . . . yes C(71) B(2) C(83) C(88) -151.8(8) . . . . yes C(71) B(2) C(89) C(90) 88(1) . . . . yes C(71) B(2) C(89) C(94) -92.3(10) . . . . yes C(72) C(71) C(76) C(75) 1(1) . . . . yes C(72) C(71) B(2) C(77) -152.8(9) . . . . yes C(72) C(71) B(2) C(83) 83(1) . . . . yes C(72) C(71) B(2) C(89) -34(1) . . . . yes C(72) C(73) C(74) C(75) 0(1) . . . . yes C(73) C(72) C(71) C(76) 0(1) . . . . yes C(73) C(72) C(71) B(2) -176.6(10) . . . . yes C(73) C(74) C(75) C(76) 0(1) . . . . yes C(75) C(76) C(71) B(2) 178.1(9) . . . . yes C(76) C(71) B(2) C(77) 30(1) . . . . yes C(76) C(71) B(2) C(83) -92(1) . . . . yes C(76) C(71) B(2) C(89) 148.8(9) . . . . yes C(77) C(78) C(79) C(80) -2(1) . . . . yes C(77) C(82) C(81) C(80) 0(1) . . . . yes C(77) B(2) C(83) C(84) -92(1) . . . . yes C(77) B(2) C(83) C(88) 84(1) . . . . yes C(77) B(2) C(89) C(90) -151.3(9) . . . . yes C(77) B(2) C(89) C(94) 27(1) . . . . yes C(78) C(77) C(82) C(81) 0(1) . . . . yes C(78) C(77) B(2) C(83) 155.4(9) . . . . yes C(78) C(77) B(2) C(89) -80(1) . . . . yes C(78) C(79) C(80) C(81) 2(1) . . . . yes C(79) C(78) C(77) C(82) 1(1) . . . . yes C(79) C(78) C(77) B(2) 176.4(9) . . . . yes C(79) C(80) C(81) C(82) -1(1) . . . . yes C(81) C(82) C(77) B(2) -174.9(9) . . . . yes C(82) C(77) B(2) C(83) -29(1) . . . . yes C(82) C(77) B(2) C(89) 94.6(10) . . . . yes C(83) C(84) C(85) C(86) 1(1) . . . . yes C(83) C(88) C(87) C(86) -3(1) . . . . yes C(83) B(2) C(89) C(90) -26(1) . . . . yes C(83) B(2) C(89) C(94) 152.3(9) . . . . yes C(84) C(83) C(88) C(87) 2(1) . . . . yes C(84) C(83) B(2) C(89) 144.1(9) . . . . yes C(84) C(85) C(86) C(87) -2(1) . . . . yes C(85) C(84) C(83) C(88) -1(1) . . . . yes C(85) C(84) C(83) B(2) 176.6(10) . . . . yes C(85) C(86) C(87) C(88) 2(1) . . . . yes C(87) C(88) C(83) B(2) -175.7(9) . . . . yes C(88) C(83) B(2) C(89) -38(1) . . . . yes C(89) C(90) C(91) C(92) 0(1) . . . . yes C(89) C(94) C(93) C(92) 0(1) . . . . yes C(90) C(89) C(94) C(93) -2(1) . . . . yes C(90) C(91) C(92) C(93) -1(1) . . . . yes C(91) C(90) C(89) C(94) 2(1) . . . . yes C(91) C(90) C(89) B(2) -178.5(9) . . . . yes C(91) C(92) C(93) C(94) 1(1) . . . . yes C(93) C(94) C(89) B(2) 178.7(9) . . . . yes C(93) C(94) C(89) B(2) 178.7(9) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) C(84) 3.50(2) . 1_554 ? O(1) C(75) 3.53(2) . 1_554 ? O(2) C(86) 3.45(2) . 1_654 ? O(2) C(79) 3.53(2) . 1_554 ? O(2) C(78) 3.53(1) . 1_554 ? N(5) C(91) 3.60(1) . 1_655 ? C(3) C(31) 3.45(2) . 2_647 ? C(3) C(94) 3.52(2) . 2_547 ? C(3) C(93) 3.55(2) . 2_547 ? C(27) C(88) 3.59(2) . 1_655 ? C(31) C(52) 3.59(2) . 2_557 ? C(36) C(86) 3.44(3) . 1_654 ? C(36) C(87) 3.50(2) . 1_654 ? C(37) C(86) 3.35(2) . 1_654 ? C(37) C(85) 3.40(2) . 1_654 ? C(37) C(45) 3.44(2) . 1_655 ? #------------------------------------------------------------------------------ #===END