# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- complex2.cif' _audit_creation_date 2012-07-17 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Nishikyo-ku Katsura' _publ_contact_author_email ohe@scl.kyoto-u.ac.jp _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; loop_ _publ_author_name 'Kazuhiro Okamoto' 'Yusuke Omoto' 'Hayato Sano' 'Kouichi Ohe' #============================================================================== data_okamoto022 _database_code_depnum_ccdc_archive 'CCDC 887919' #TrackingRef '- complex2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C39.50 H31 Cl4 P2 Rh' _chemical_formula_moiety 'C39.50 H31 Cl4 P2 Rh' _chemical_formula_weight 812.34 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 11.0023(10) _cell_length_b 18.907(2) _cell_length_c 17.5374(14) _cell_angle_alpha 90.0000 _cell_angle_beta 105.272(5) _cell_angle_gamma 90.0000 _cell_volume 3519.3(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 11130 _cell_measurement_theta_min 3.23 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 143 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.533 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1644.00 _exptl_absorpt_coefficient_mu 0.907 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.794 _exptl_absorpt_correction_T_max 0.913 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 143 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 27279 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8035 _reflns_number_gt 7195 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0956 _refine_ls_number_restraints 2 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 8035 _refine_ls_number_parameters 579 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+3.6359P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.180 _refine_diff_density_min -0.630 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; P P 0.102 0.094 ; 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) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.155112(17) 0.097706(9) 0.379980(10) 0.01696(7) Uani 1.0 4 d . . . Cl1 Cl 0.15213(6) 0.18731(3) 0.28626(3) 0.02589(14) Uani 1.0 4 d . . . Cl2 Cl 0.4887(7) 0.2436(4) 0.2609(6) 0.0554(13) Uani 0.3000 4 d . . . Cl3 Cl 0.6151(5) 0.1168(2) 0.3303(2) 0.0736(7) Uani 0.7000 4 d . . . Cl4 Cl 0.6197(12) 0.1271(7) 0.3622(8) 0.158(6) Uani 0.3000 4 d . . . Cl5 Cl 0.5140(5) 0.2367(3) 0.2465(4) 0.1230(19) Uani 0.7000 4 d . . . Cl6 Cl 0.4719(3) -0.0644(2) 0.4590(3) 0.1033(12) Uani 0.5000 4 d . . . Cl7 Cl 0.4866(3) -0.03663(14) 0.41634(15) 0.0628(6) Uani 0.5000 4 d . . . P1 P 0.12815(6) 0.01793(3) 0.27733(3) 0.01828(13) Uani 1.0 4 d . . . P2 P 0.17814(6) 0.18792(3) 0.47057(4) 0.01793(13) Uani 1.0 4 d . . . C1 C 0.1374(3) -0.06954(13) 0.39727(15) 0.0207(5) Uani 1.0 4 d . . . C2 C 0.1506(3) -0.00102(13) 0.43489(15) 0.0225(5) Uani 1.0 4 d . . . C3 C 0.1646(3) 0.04460(14) 0.48749(14) 0.0228(5) Uani 1.0 4 d . . . C4 C 0.1836(3) 0.07702(14) 0.56451(14) 0.0210(5) Uani 1.0 4 d . . . C5 C 0.1227(3) -0.07109(13) 0.31599(15) 0.0216(5) Uani 1.0 4 d . . . C6 C 0.1075(3) -0.13548(14) 0.27626(17) 0.0287(6) Uani 1.0 4 d . . . C7 C 0.1080(3) -0.19788(14) 0.31779(17) 0.0297(6) Uani 1.0 4 d . . . C8 C 0.1232(3) -0.19607(14) 0.39890(18) 0.0292(6) Uani 1.0 4 d . . . C9 C 0.1376(3) -0.13277(14) 0.43918(17) 0.0271(6) Uani 1.0 4 d . . . C10 C 0.1909(3) 0.03805(15) 0.63352(15) 0.0255(6) Uani 1.0 4 d . . . C11 C 0.2121(3) 0.07342(16) 0.70488(15) 0.0283(6) Uani 1.0 4 d . . . C12 C 0.2241(3) 0.14633(16) 0.70837(16) 0.0312(6) Uani 1.0 4 d . . . C13 C 0.2152(3) 0.18511(15) 0.63994(16) 0.0287(6) Uani 1.0 4 d . . . C14 C 0.1950(3) 0.15039(13) 0.56828(14) 0.0213(5) Uani 1.0 4 d . . . C15 C -0.0181(3) 0.02732(13) 0.19903(14) 0.0206(5) Uani 1.0 4 d . . . C16 C -0.1083(3) 0.07625(15) 0.20639(16) 0.0255(6) Uani 1.0 4 d . . . C17 C -0.2243(3) 0.07987(16) 0.14994(18) 0.0315(6) Uani 1.0 4 d . . . C18 C -0.2494(3) 0.03471(16) 0.08603(17) 0.0302(6) Uani 1.0 4 d . . . C19 C -0.1593(3) -0.01381(15) 0.07716(16) 0.0293(6) Uani 1.0 4 d . . . C20 C -0.0444(3) -0.01715(14) 0.13302(15) 0.0257(6) Uani 1.0 4 d . . . C21 C 0.2481(3) 0.01365(13) 0.22264(14) 0.0219(5) Uani 1.0 4 d . . . C22 C 0.2527(3) 0.06677(16) 0.16826(16) 0.0300(6) Uani 1.0 4 d . . . C23 C 0.3472(3) 0.06654(18) 0.12926(18) 0.0353(7) Uani 1.0 4 d . . . C24 C 0.4359(3) 0.01360(19) 0.1431(2) 0.0427(8) Uani 1.0 4 d . . . C25 C 0.4320(4) -0.0390(2) 0.1964(3) 0.0497(9) Uani 1.0 4 d . . . C26 C 0.3381(3) -0.03926(17) 0.2359(2) 0.0370(7) Uani 1.0 4 d . . . C27 C 0.0491(3) 0.25121(13) 0.45775(14) 0.0204(5) Uani 1.0 4 d . . . C28 C 0.0624(3) 0.31223(14) 0.50393(16) 0.0257(6) Uani 1.0 4 d . . . C29 C -0.0372(3) 0.35890(15) 0.49654(18) 0.0316(6) Uani 1.0 4 d . . . C30 C -0.1509(3) 0.34483(17) 0.44215(19) 0.0345(7) Uani 1.0 4 d . . . C31 C -0.1661(3) 0.28461(16) 0.39594(17) 0.0316(6) Uani 1.0 4 d . . . C32 C -0.0660(3) 0.23765(15) 0.40395(16) 0.0256(6) Uani 1.0 4 d . . . C33 C 0.3155(3) 0.24437(14) 0.48083(15) 0.0253(6) Uani 1.0 4 d . . . C34 C 0.4294(3) 0.2265(2) 0.5328(3) 0.0449(8) Uani 1.0 4 d . . . C35 C 0.5367(4) 0.2668(3) 0.5346(3) 0.0655(13) Uani 1.0 4 d . . . C36 C 0.5295(4) 0.3240(3) 0.4859(3) 0.0608(12) Uani 1.0 4 d . . . C37 C 0.4163(4) 0.3427(2) 0.4353(3) 0.0476(10) Uani 1.0 4 d . . . C38 C 0.3088(3) 0.30358(15) 0.43189(17) 0.0322(7) Uani 1.0 4 d . . . C40 C 0.4953(5) 0.1773(3) 0.3225(4) 0.0735(14) Uani 1.0 4 d . . . C43 C 0.4980(9) 0.0273(6) 0.4819(6) 0.069(3) Uani 0.5000 4 d . . . H2 H 0.099(4) -0.1376(18) 0.226(2) 0.040(10) Uiso 1.0 4 d . . . H3 H 0.095(3) -0.2401(17) 0.2905(18) 0.028(8) Uiso 1.0 4 d . . . H4 H 0.121(3) -0.2387(17) 0.4261(18) 0.027(8) Uiso 1.0 4 d . . . H5 H 0.152(4) -0.1313(18) 0.494(3) 0.042(10) Uiso 1.0 4 d . . . H10 H 0.183(3) -0.0095(16) 0.6293(17) 0.021(7) Uiso 1.0 4 d . . . H11 H 0.216(4) 0.0473(18) 0.749(2) 0.043(10) Uiso 1.0 4 d . . . H12 H 0.235(3) 0.1696(16) 0.7556(19) 0.029(8) Uiso 1.0 4 d . . . H13 H 0.224(3) 0.2350(19) 0.6423(19) 0.037(9) Uiso 1.0 4 d . . . H16 H -0.096(3) 0.1034(16) 0.245(2) 0.029(9) Uiso 1.0 4 d . . . H17 H -0.278(4) 0.1161(18) 0.158(2) 0.037(9) Uiso 1.0 4 d . . . H18 H -0.326(3) 0.0369(16) 0.0511(19) 0.030(8) Uiso 1.0 4 d . . . H19 H -0.176(3) -0.0427(17) 0.0340(19) 0.030(8) Uiso 1.0 4 d . . . H20 H 0.015(4) -0.0497(18) 0.1232(19) 0.037(9) Uiso 1.0 4 d . . . H22 H 0.195(4) 0.1051(17) 0.1570(19) 0.032(9) Uiso 1.0 4 d . . . H23 H 0.349(4) 0.105(2) 0.098(3) 0.051(11) Uiso 1.0 4 d . . . H24 H 0.510(4) 0.0170(19) 0.117(2) 0.046(10) Uiso 1.0 4 d . . . H25 H 0.494(4) -0.077(3) 0.205(3) 0.056(11) Uiso 1.0 4 d . . . H26 H 0.335(4) -0.0712(19) 0.272(2) 0.038(10) Uiso 1.0 4 d . . . H28 H 0.140(4) 0.3201(17) 0.5389(19) 0.033(9) Uiso 1.0 4 d . . . H29 H -0.030(4) 0.401(2) 0.519(3) 0.049(11) Uiso 1.0 4 d . . . H30 H -0.209(4) 0.3723(19) 0.434(2) 0.041(10) Uiso 1.0 4 d . . . H31 H -0.243(4) 0.2747(18) 0.360(2) 0.038(9) Uiso 1.0 4 d . . . H32 H -0.078(3) 0.1990(17) 0.3739(19) 0.028(8) Uiso 1.0 4 d . . . H34 H 0.440(4) 0.183(3) 0.567(3) 0.063(12) Uiso 1.0 4 d . . . H35 H 0.614(4) 0.254(3) 0.571(3) 0.061(12) Uiso 1.0 4 d . . . H36 H 0.596(5) 0.352(3) 0.483(3) 0.071(13) Uiso 1.0 4 d . . . H37 H 0.408(4) 0.380(3) 0.403(3) 0.058(12) Uiso 1.0 4 d . . . H38 H 0.228(4) 0.3176(19) 0.395(2) 0.045(10) Uiso 1.0 4 d . . . H42A H 0.515(6) 0.196(3) 0.377(4) 0.11(2) Uiso 1.0 4 d . . . H42B H 0.424(6) 0.150(3) 0.308(4) 0.11(2) Uiso 1.0 4 d . . . H43A H 0.432(11) 0.048(8) 0.441(7) 0.17(6) Uiso 0.5000 4 d . . . H43B H 0.547(7) 0.044(4) 0.446(4) 0.05(3) Uiso 0.5000 4 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 Rh1 0.02134(11) 0.01455(11) 0.01588(10) -0.00039(7) 0.00649(7) -0.00012(6) Cl1 0.0394(4) 0.0189(3) 0.0203(3) -0.0016(3) 0.0093(3) 0.0040(2) Cl2 0.039(3) 0.053(3) 0.067(3) 0.0201(17) -0.0000(19) 0.0170(19) Cl3 0.0827(17) 0.0558(11) 0.0798(14) 0.0148(11) 0.0173(13) -0.0027(11) Cl4 0.069(5) 0.143(10) 0.240(15) 0.019(6) 0.003(8) 0.090(9) Cl5 0.081(3) 0.167(4) 0.097(3) 0.009(3) -0.018(2) 0.034(3) Cl6 0.0768(19) 0.110(3) 0.106(3) 0.0196(19) -0.0065(19) -0.048(3) Cl7 0.0604(13) 0.0693(16) 0.0548(13) 0.0109(11) 0.0081(11) 0.0014(11) P1 0.0219(3) 0.0167(3) 0.0170(3) 0.0005(3) 0.0064(3) -0.0008(3) P2 0.0210(3) 0.0159(3) 0.0176(3) -0.0006(3) 0.0063(3) -0.0011(3) C1 0.0208(12) 0.0170(12) 0.0239(12) 0.0001(9) 0.0050(10) -0.0005(10) C2 0.0271(13) 0.0185(12) 0.0238(12) -0.0019(10) 0.0098(10) 0.0039(10) C3 0.0247(12) 0.0255(13) 0.0188(12) -0.0029(10) 0.0069(10) 0.0054(10) C4 0.0198(12) 0.0257(13) 0.0184(12) 0.0013(10) 0.0064(10) -0.0003(10) C5 0.0230(12) 0.0178(12) 0.0246(12) 0.0020(10) 0.0073(10) 0.0014(10) C6 0.0375(15) 0.0223(14) 0.0274(14) -0.0011(11) 0.0104(12) -0.0043(11) C7 0.0360(15) 0.0172(13) 0.0362(15) -0.0017(11) 0.0100(12) -0.0045(11) C8 0.0331(15) 0.0162(13) 0.0404(16) -0.0005(11) 0.0136(13) 0.0048(11) C9 0.0336(15) 0.0218(14) 0.0281(14) -0.0014(11) 0.0120(12) 0.0041(11) C10 0.0314(14) 0.0223(14) 0.0237(13) 0.0001(11) 0.0091(11) 0.0041(10) C11 0.0317(14) 0.0358(16) 0.0188(12) 0.0027(12) 0.0089(11) 0.0060(11) C12 0.0403(16) 0.0353(16) 0.0189(13) 0.0067(13) 0.0093(12) -0.0031(11) C13 0.0389(16) 0.0246(15) 0.0221(13) 0.0034(12) 0.0072(11) -0.0023(10) C14 0.0222(12) 0.0227(13) 0.0191(11) 0.0033(10) 0.0058(10) 0.0008(10) C15 0.0226(12) 0.0199(12) 0.0195(11) -0.0007(10) 0.0060(10) 0.0022(9) C16 0.0277(14) 0.0234(14) 0.0270(14) 0.0012(11) 0.0098(11) -0.0003(11) C17 0.0236(13) 0.0318(16) 0.0396(16) 0.0062(12) 0.0091(12) 0.0053(13) C18 0.0222(13) 0.0340(16) 0.0311(14) -0.0051(11) 0.0010(11) 0.0069(12) C19 0.0329(15) 0.0270(14) 0.0250(13) -0.0053(12) 0.0022(11) -0.0036(11) C20 0.0301(14) 0.0207(13) 0.0248(13) 0.0025(11) 0.0047(11) -0.0029(10) C21 0.0207(12) 0.0252(13) 0.0199(12) -0.0025(10) 0.0059(10) -0.0045(10) C22 0.0327(15) 0.0336(16) 0.0266(14) 0.0033(12) 0.0127(12) 0.0026(11) C23 0.0349(16) 0.0450(19) 0.0298(15) -0.0051(13) 0.0153(13) -0.0016(13) C24 0.0315(16) 0.057(3) 0.0467(19) -0.0049(15) 0.0223(15) -0.0096(16) C25 0.0336(17) 0.054(3) 0.068(3) 0.0127(16) 0.0252(17) 0.0010(18) C26 0.0339(16) 0.0355(17) 0.0463(18) 0.0086(13) 0.0188(14) 0.0060(14) C27 0.0245(12) 0.0180(12) 0.0218(12) 0.0012(10) 0.0115(10) 0.0034(9) C28 0.0304(14) 0.0213(13) 0.0276(13) -0.0005(11) 0.0115(12) 0.0009(10) C29 0.0411(16) 0.0224(14) 0.0377(16) 0.0070(12) 0.0215(13) 0.0040(12) C30 0.0341(16) 0.0350(17) 0.0411(17) 0.0129(13) 0.0221(14) 0.0140(13) C31 0.0243(14) 0.0405(17) 0.0315(15) 0.0044(12) 0.0098(12) 0.0087(12) C32 0.0264(13) 0.0268(14) 0.0248(13) -0.0008(11) 0.0091(11) 0.0019(11) C33 0.0261(13) 0.0265(14) 0.0264(13) -0.0048(11) 0.0125(11) -0.0091(11) C34 0.0278(16) 0.052(2) 0.053(2) -0.0052(14) 0.0062(15) -0.0040(17) C35 0.0248(18) 0.088(4) 0.080(3) -0.0145(19) 0.0072(19) -0.021(3) C36 0.051(3) 0.066(3) 0.077(3) -0.039(2) 0.038(3) -0.033(3) C37 0.062(3) 0.042(2) 0.051(2) -0.0291(18) 0.0369(19) -0.0193(17) C38 0.0416(17) 0.0292(15) 0.0321(15) -0.0134(13) 0.0208(13) -0.0073(12) C40 0.049(3) 0.093(4) 0.077(4) 0.005(3) 0.015(3) -0.020(3) C43 0.053(5) 0.105(9) 0.043(5) 0.012(6) 0.002(4) 0.004(5) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh1 Cl1 2.3546(6) yes . . Rh1 P1 2.3071(6) yes . . Rh1 P2 2.2990(7) yes . . Rh1 C2 2.107(3) yes . . Rh1 C3 2.114(3) yes . . Cl2 C40 1.643(10) yes . . Cl3 C40 1.724(7) yes . . Cl4 C40 1.660(14) yes . . Cl5 C40 1.796(9) yes . . Cl6 C43 1.785(12) yes . . Cl7 C43 1.651(11) yes . . Cl7 C43 1.756(10) yes . 3_656 P1 C5 1.821(3) yes . . P1 C15 1.829(3) yes . . P1 C21 1.826(3) yes . . P2 C14 1.818(3) yes . . P2 C27 1.825(3) yes . . P2 C33 1.820(3) yes . . C1 C2 1.444(4) yes . . C1 C5 1.392(4) yes . . C1 C9 1.403(4) yes . . C2 C3 1.242(4) yes . . C3 C4 1.447(4) yes . . C4 C10 1.401(4) yes . . C4 C14 1.393(4) yes . . C5 C6 1.391(4) yes . . C6 C7 1.386(4) yes . . C7 C8 1.388(5) yes . . C8 C9 1.378(4) yes . . C10 C11 1.384(4) yes . . C11 C12 1.385(5) yes . . C12 C13 1.388(4) yes . . C13 C14 1.383(4) yes . . C15 C16 1.387(4) yes . . C15 C20 1.398(4) yes . . C16 C17 1.396(4) yes . . C17 C18 1.378(5) yes . . C18 C19 1.390(5) yes . . C19 C20 1.381(4) yes . . C21 C22 1.395(4) yes . . C21 C26 1.383(4) yes . . C22 C23 1.387(5) yes . . C23 C24 1.374(5) yes . . C24 C25 1.373(6) yes . . C25 C26 1.388(6) yes . . C27 C28 1.395(4) yes . . C27 C32 1.389(4) yes . . C28 C29 1.386(5) yes . . C29 C30 1.384(4) yes . . C30 C31 1.382(5) yes . . C31 C32 1.392(4) yes . . C33 C34 1.384(4) yes . . C33 C38 1.401(4) yes . . C34 C35 1.399(6) yes . . C35 C36 1.368(7) yes . . C36 C37 1.372(6) yes . . C37 C38 1.383(6) yes . . C43 C43 1.206(15) yes . 3_656 C6 H2 0.87(4) no . . C7 H3 0.92(4) no . . C8 H4 0.94(4) no . . C9 H5 0.93(4) no . . C10 H10 0.90(3) no . . C11 H11 0.91(4) no . . C12 H12 0.92(4) no . . C13 H13 0.95(4) no . . C16 H16 0.84(4) no . . C17 H17 0.94(4) no . . C18 H18 0.90(3) no . . C19 H19 0.91(4) no . . C20 H20 0.95(4) no . . C22 H22 0.95(4) no . . C23 H23 0.91(4) no . . C24 H24 1.03(5) no . . C25 H25 0.97(4) no . . C26 H26 0.88(4) no . . C28 H28 0.92(3) no . . C29 H29 0.88(4) no . . C30 H30 0.81(4) no . . C31 H31 0.94(3) no . . C32 H32 0.89(4) no . . C34 H34 1.00(5) no . . C35 H35 0.95(4) no . . C36 H36 0.91(5) no . . C37 H37 0.89(5) no . . C38 H38 0.99(4) no . . C40 H42A 0.99(7) no . . C40 H42B 0.91(6) no . . C43 H43A 0.96(11) no . . C43 H43B 0.98(8) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Rh1 P1 87.16(3) yes . . . Cl1 Rh1 P2 85.83(3) yes . . . Cl1 Rh1 C2 163.49(8) yes . . . Cl1 Rh1 C3 162.27(8) yes . . . P1 Rh1 P2 172.93(3) yes . . . P1 Rh1 C2 76.34(8) yes . . . P1 Rh1 C3 110.57(8) yes . . . P2 Rh1 C2 110.67(8) yes . . . P2 Rh1 C3 76.44(8) yes . . . C2 Rh1 C3 34.23(10) yes . . . C43 Cl7 C43 41.3(5) yes . . 3_656 Rh1 P1 C5 108.89(9) yes . . . Rh1 P1 C15 115.42(9) yes . . . Rh1 P1 C21 118.47(8) yes . . . C5 P1 C15 105.09(11) yes . . . C5 P1 C21 104.71(13) yes . . . C15 P1 C21 102.99(12) yes . . . Rh1 P2 C14 109.09(9) yes . . . Rh1 P2 C27 117.44(8) yes . . . Rh1 P2 C33 116.16(10) yes . . . C14 P2 C27 104.77(13) yes . . . C14 P2 C33 105.05(12) yes . . . C27 P2 C33 103.09(12) yes . . . C2 C1 C5 117.2(3) yes . . . C2 C1 C9 122.6(3) yes . . . C5 C1 C9 120.1(3) yes . . . Rh1 C2 C1 126.7(2) yes . . . Rh1 C2 C3 73.20(17) yes . . . C1 C2 C3 160.1(3) yes . . . Rh1 C3 C2 72.56(17) yes . . . Rh1 C3 C4 126.31(19) yes . . . C2 C3 C4 161.1(3) yes . . . C3 C4 C10 123.0(3) yes . . . C3 C4 C14 117.1(3) yes . . . C10 C4 C14 119.9(3) yes . . . P1 C5 C1 110.82(18) yes . . . P1 C5 C6 129.3(3) yes . . . C1 C5 C6 119.8(3) yes . . . C5 C6 C7 119.9(3) yes . . . C6 C7 C8 120.0(3) yes . . . C7 C8 C9 120.9(3) yes . . . C1 C9 C8 119.2(3) yes . . . C4 C10 C11 119.0(3) yes . . . C10 C11 C12 120.8(3) yes . . . C11 C12 C13 120.2(3) yes . . . C12 C13 C14 119.5(3) yes . . . P2 C14 C4 111.00(18) yes . . . P2 C14 C13 128.6(2) yes . . . C4 C14 C13 120.4(3) yes . . . P1 C15 C16 120.29(19) yes . . . P1 C15 C20 120.8(2) yes . . . C16 C15 C20 118.8(3) yes . . . C15 C16 C17 120.6(3) yes . . . C16 C17 C18 119.8(3) yes . . . C17 C18 C19 120.3(3) yes . . . C18 C19 C20 119.8(3) yes . . . C15 C20 C19 120.7(3) yes . . . P1 C21 C22 119.2(2) yes . . . P1 C21 C26 121.9(3) yes . . . C22 C21 C26 118.8(3) yes . . . C21 C22 C23 120.1(3) yes . . . C22 C23 C24 120.3(4) yes . . . C23 C24 C25 120.0(4) yes . . . C24 C25 C26 120.2(4) yes . . . C21 C26 C25 120.5(4) yes . . . P2 C27 C28 120.77(18) yes . . . P2 C27 C32 120.2(2) yes . . . C28 C27 C32 119.0(3) yes . . . C27 C28 C29 120.9(3) yes . . . C28 C29 C30 119.4(3) yes . . . C29 C30 C31 120.7(3) yes . . . C30 C31 C32 119.7(3) yes . . . C27 C32 C31 120.4(3) yes . . . P2 C33 C34 120.4(3) yes . . . P2 C33 C38 119.99(19) yes . . . C34 C33 C38 119.4(3) yes . . . C33 C34 C35 119.6(4) yes . . . C34 C35 C36 120.5(4) yes . . . C35 C36 C37 120.1(4) yes . . . C36 C37 C38 120.7(4) yes . . . C33 C38 C37 119.6(3) yes . . . Cl2 C40 Cl3 117.3(5) yes . . . Cl2 C40 Cl4 126.9(7) yes . . . Cl2 C40 Cl5 13.9(4) yes . . . Cl3 C40 Cl4 19.7(5) yes . . . Cl3 C40 Cl5 103.8(4) yes . . . Cl4 C40 Cl5 115.2(7) yes . . . Cl6 C43 Cl7 32.2(3) yes . . . Cl6 C43 Cl7 107.0(6) yes . . 3_656 Cl6 C43 C43 43.0(6) yes . . 3_656 Cl7 C43 Cl7 138.7(7) yes . . 3_656 Cl7 C43 C43 74.0(8) yes . . 3_656 Cl7 C43 C43 64.7(7) yes 3_656 . 3_656 C5 C6 H2 121(3) no . . . C7 C6 H2 119(3) no . . . C6 C7 H3 119(2) no . . . C8 C7 H3 121(2) no . . . C7 C8 H4 119.1(19) no . . . C9 C8 H4 119.9(19) no . . . C1 C9 H5 119(3) no . . . C8 C9 H5 121(3) no . . . C4 C10 H10 118.0(19) no . . . C11 C10 H10 123.0(19) no . . . C10 C11 H11 118(3) no . . . C12 C11 H11 121(3) no . . . C11 C12 H12 120(2) no . . . C13 C12 H12 119(2) no . . . C12 C13 H13 120(2) no . . . C14 C13 H13 120(2) no . . . C15 C16 H16 121(2) no . . . C17 C16 H16 118(2) no . . . C16 C17 H17 114.9(19) no . . . C18 C17 H17 125.2(19) no . . . C17 C18 H18 119(3) no . . . C19 C18 H18 121(3) no . . . C18 C19 H19 119.8(19) no . . . C20 C19 H19 120.3(19) no . . . C15 C20 H20 122.6(18) no . . . C19 C20 H20 116.7(18) no . . . C21 C22 H22 123(3) no . . . C23 C22 H22 117(3) no . . . C22 C23 H23 116(3) no . . . C24 C23 H23 124(3) no . . . C23 C24 H24 118.7(19) no . . . C25 C24 H24 121.0(19) no . . . C24 C25 H25 120(3) no . . . C26 C25 H25 120(3) no . . . C21 C26 H26 117(3) no . . . C25 C26 H26 122(3) no . . . C27 C28 H28 117(2) no . . . C29 C28 H28 122(2) no . . . C28 C29 H29 124(3) no . . . C30 C29 H29 116(3) no . . . C29 C30 H30 122(3) no . . . C31 C30 H30 118(3) no . . . C30 C31 H31 121(3) no . . . C32 C31 H31 120(3) no . . . C27 C32 H32 121.2(19) no . . . C31 C32 H32 118.4(19) no . . . C33 C34 H34 122(3) no . . . C35 C34 H34 118(3) no . . . C34 C35 H35 119(3) no . . . C36 C35 H35 121(3) no . . . C35 C36 H36 126(3) no . . . C37 C36 H36 114(3) no . . . C36 C37 H37 122(3) no . . . C38 C37 H37 117(3) no . . . C33 C38 H38 120(3) no . . . C37 C38 H38 120(3) no . . . Cl2 C40 H42A 108(4) no . . . Cl2 C40 H42B 111(4) no . . . Cl3 C40 H42A 101(4) no . . . Cl3 C40 H42B 103(4) no . . . Cl4 C40 H42A 82(4) no . . . Cl4 C40 H42B 110(4) no . . . Cl5 C40 H42A 116(4) no . . . Cl5 C40 H42B 114(4) no . . . H42A C40 H42B 116(6) no . . . Cl6 C43 H43A 101(8) no . . . Cl6 C43 H43B 105(5) no . . . Cl7 C43 H43A 83(8) no . . . Cl7 C43 H43B 75(5) no . . . Cl7 C43 H43A 125(8) no 3_656 . . Cl7 C43 H43B 134(4) no 3_656 . . C43 C43 H43A 131(8) no 3_656 . . C43 C43 H43B 131(5) no 3_656 . . H43A C43 H43B 80(9) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl1 Rh1 P1 C5 179.92(4) no . . . . Cl1 Rh1 P1 C15 -62.22(4) no . . . . Cl1 Rh1 P1 C21 60.53(3) no . . . . Cl1 Rh1 P2 C14 -177.33(4) no . . . . Cl1 Rh1 P2 C27 63.75(4) no . . . . Cl1 Rh1 P2 C33 -58.90(4) no . . . . P1 Rh1 C2 C1 1.07(17) no . . . . P1 Rh1 C2 C3 -179.79(13) no . . . . C2 Rh1 P1 C5 -0.12(8) no . . . . C2 Rh1 P1 C15 117.74(8) no . . . . C2 Rh1 P1 C21 -119.51(8) no . . . . P1 Rh1 C3 C2 0.22(14) no . . . . P1 Rh1 C3 C4 178.67(16) no . . . . C3 Rh1 P1 C5 -0.25(9) no . . . . C3 Rh1 P1 C15 117.61(8) no . . . . C3 Rh1 P1 C21 -119.64(8) no . . . . P2 Rh1 C2 C1 -179.92(16) no . . . . P2 Rh1 C2 C3 -0.77(14) no . . . . C2 Rh1 P2 C14 2.99(9) no . . . . C2 Rh1 P2 C27 -115.93(9) no . . . . C2 Rh1 P2 C33 121.42(8) no . . . . P2 Rh1 C3 C2 179.26(13) no . . . . P2 Rh1 C3 C4 -2.30(17) no . . . . C3 Rh1 P2 C14 2.55(8) no . . . . C3 Rh1 P2 C27 -116.38(9) no . . . . C3 Rh1 P2 C33 120.97(8) no . . . . C2 Rh1 C3 C4 178.4(4) no . . . . C3 Rh1 C2 C1 -179.1(4) no . . . . C43 Cl7 C43 Cl6 -7.4(6) no . . 3_656 3_656 C43 Cl7 C43 Cl6 -13.4(6) no 3_656 . . . C43 Cl7 C43 Cl7 -0(4626783) no 3_656 . . 3_656 Rh1 P1 C5 C1 -0.71(17) no . . . . Rh1 P1 C5 C6 179.79(18) no . . . . Rh1 P1 C15 C16 -4.7(3) no . . . . Rh1 P1 C15 C20 178.95(14) no . . . . Rh1 P1 C21 C22 -75.62(16) no . . . . Rh1 P1 C21 C26 101.65(16) no . . . . C5 P1 C15 C16 115.28(19) no . . . . C5 P1 C15 C20 -61.1(3) no . . . . C15 P1 C5 C1 -124.92(16) no . . . . C15 P1 C5 C6 55.6(3) no . . . . C5 P1 C21 C22 162.84(15) no . . . . C5 P1 C21 C26 -19.89(19) no . . . . C21 P1 C5 C1 126.93(16) no . . . . C21 P1 C5 C6 -52.6(3) no . . . . C15 P1 C21 C22 53.16(18) no . . . . C15 P1 C21 C26 -129.57(17) no . . . . C21 P1 C15 C16 -135.33(19) no . . . . C21 P1 C15 C20 48.3(2) no . . . . Rh1 P2 C14 C4 -3.06(18) no . . . . Rh1 P2 C14 C13 177.64(17) no . . . . Rh1 P2 C27 C28 -171.75(14) no . . . . Rh1 P2 C27 C32 11.0(3) no . . . . Rh1 P2 C33 C34 -87.5(2) no . . . . Rh1 P2 C33 C38 87.8(2) no . . . . C14 P2 C27 C28 67.1(2) no . . . . C14 P2 C27 C32 -110.19(19) no . . . . C27 P2 C14 C4 123.49(16) no . . . . C27 P2 C14 C13 -55.8(3) no . . . . C14 P2 C33 C34 33.1(3) no . . . . C14 P2 C33 C38 -151.54(19) no . . . . C33 P2 C14 C4 -128.24(16) no . . . . C33 P2 C14 C13 52.5(3) no . . . . C27 P2 C33 C34 142.61(19) no . . . . C27 P2 C33 C38 -42.1(3) no . . . . C33 P2 C27 C28 -42.6(3) no . . . . C33 P2 C27 C32 140.12(19) no . . . . C2 C1 C5 P1 1.5(3) no . . . . C2 C1 C5 C6 -178.9(2) no . . . . C5 C1 C2 Rh1 -1.9(4) no . . . . C2 C1 C9 C8 179.3(3) no . . . . C9 C1 C2 Rh1 178.9(2) no . . . . C5 C1 C9 C8 0.1(4) no . . . . C9 C1 C5 P1 -179.2(2) no . . . . C9 C1 C5 C6 0.3(4) no . . . . Rh1 C3 C4 C10 -178.90(15) no . . . . Rh1 C3 C4 C14 0.9(4) no . . . . C3 C4 C10 C11 178.6(3) no . . . . C3 C4 C14 P2 1.6(3) no . . . . C3 C4 C14 C13 -179.1(2) no . . . . C10 C4 C14 P2 -178.6(2) no . . . . C10 C4 C14 C13 0.8(4) no . . . . C14 C4 C10 C11 -1.3(4) no . . . . P1 C5 C6 C7 178.99(18) no . . . . C1 C5 C6 C7 -0.5(4) no . . . . C5 C6 C7 C8 0.2(5) no . . . . C6 C7 C8 C9 0.2(5) no . . . . C7 C8 C9 C1 -0.4(5) no . . . . C4 C10 C11 C12 0.9(4) no . . . . C10 C11 C12 C13 -0.1(5) no . . . . C11 C12 C13 C14 -0.4(5) no . . . . C12 C13 C14 P2 179.3(3) no . . . . C12 C13 C14 C4 0.0(4) no . . . . P1 C15 C16 C17 -174.86(18) no . . . . P1 C15 C20 C19 174.69(17) no . . . . C16 C15 C20 C19 -1.7(4) no . . . . C20 C15 C16 C17 1.6(4) no . . . . C15 C16 C17 C18 -0.4(5) no . . . . C16 C17 C18 C19 -0.7(5) no . . . . C17 C18 C19 C20 0.6(5) no . . . . C18 C19 C20 C15 0.7(5) no . . . . P1 C21 C22 C23 176.53(16) no . . . . P1 C21 C26 C25 -176.60(17) no . . . . C22 C21 C26 C25 0.7(4) no . . . . C26 C21 C22 C23 -0.8(4) no . . . . C21 C22 C23 C24 0.8(4) no . . . . C22 C23 C24 C25 -0.7(5) no . . . . C23 C24 C25 C26 0.5(5) no . . . . C24 C25 C26 C21 -0.5(5) no . . . . P2 C27 C28 C29 -177.35(18) no . . . . P2 C27 C32 C31 177.79(18) no . . . . C28 C27 C32 C31 0.5(4) no . . . . C32 C27 C28 C29 -0.1(4) no . . . . C27 C28 C29 C30 -0.5(5) no . . . . C28 C29 C30 C31 0.6(5) no . . . . C29 C30 C31 C32 -0.2(5) no . . . . C30 C31 C32 C27 -0.4(5) no . . . . P2 C33 C34 C35 174.1(3) no . . . . P2 C33 C38 C37 -174.46(19) no . . . . C34 C33 C38 C37 0.9(5) no . . . . C38 C33 C34 C35 -1.3(5) no . . . . C33 C34 C35 C36 0.6(7) no . . . . C34 C35 C36 C37 0.6(8) no . . . . C35 C36 C37 C38 -1.0(7) no . . . . C36 C37 C38 C33 0.2(6) no . . . . Cl6 C43 C43 Cl7 -169.6(8) no . . 3_656 3_656 Cl6 C43 C43 Cl7 10.4(5) no . . 3_656 . Cl7 C43 C43 Cl6 169.6(8) no . . 3_656 3_656 Cl7 C43 C43 Cl6 -10.4(5) no 3_656 . 3_656 3_656 loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl1 C16 3.530(3) no . . Cl1 C22 3.451(4) no . . Cl1 C33 3.579(3) no . . Cl1 C38 3.465(3) no . . Cl6 Cl6 2.811(6) no . 3_656 C1 C7 2.775(4) no . . C2 C10 3.473(4) no . . C3 C9 3.452(4) no . . C4 C12 2.773(4) no . . C5 C8 2.774(4) no . . C5 C20 3.407(4) no . . C5 C26 3.115(5) no . . C6 C9 2.789(5) no . . C6 C15 3.498(4) no . . C6 C20 3.449(4) no . . C6 C21 3.463(4) no . . C6 C26 3.346(5) no . . C10 C13 2.793(4) no . . C11 C14 2.767(4) no . . C13 C27 3.469(4) no . . C13 C28 3.490(4) no . . C13 C33 3.447(5) no . . C13 C34 3.468(6) no . . C14 C28 3.450(4) no . . C14 C34 3.154(5) no . . C15 C18 2.787(4) no . . C15 C22 3.252(5) no . . C16 C19 2.771(4) no . . C17 C20 2.771(5) no . . C20 C21 3.240(4) no . . C20 C22 3.538(5) no . . C21 C24 2.781(5) no . . C22 C25 2.761(5) no . . C23 C26 2.758(5) no . . C27 C30 2.780(4) no . . C27 C38 3.168(5) no . . C28 C31 2.769(4) no . . C28 C33 3.188(4) no . . C28 C38 3.283(5) no . . C29 C32 2.779(4) no . . C33 C36 2.777(6) no . . C34 C37 2.765(6) no . . C35 C38 2.764(5) no . . Cl1 C12 3.599(4) no . 4_554 Cl2 C12 3.498(8) no . 4_554 Cl2 C13 3.465(8) no . 4_554 Cl3 C10 3.579(5) no . 3_656 Cl4 C43 3.354(18) no . . Cl6 C1 3.554(4) no . . Cl6 C34 3.242(6) no . 3_656 Cl7 C26 3.156(4) no . . C1 Cl6 3.554(4) no . . C1 C10 3.559(4) no . 3_556 C6 C31 3.584(5) no . 2_545 C10 Cl3 3.579(5) no . 3_656 C10 C1 3.559(4) no . 3_556 C11 C15 3.594(5) no . 3_556 C11 C16 3.559(5) no . 3_556 C12 Cl1 3.599(4) no . 4_555 C12 Cl2 3.498(8) no . 4_555 C13 Cl2 3.465(8) no . 4_555 C15 C11 3.594(5) no . 3_556 C16 C11 3.559(5) no . 3_556 C20 C29 3.540(5) no . 2_545 C26 Cl7 3.156(4) no . . C29 C20 3.540(5) no . 2_555 C31 C6 3.584(5) no . 2_555 C34 Cl6 3.242(6) no . 3_656 C43 Cl4 3.354(18) no . . Rh1 H16 3.12(3) no . . Rh1 H32 3.18(4) no . . Cl1 H16 3.07(4) no . . Cl1 H22 2.89(4) no . . Cl1 H32 3.30(4) no . . Cl1 H38 3.09(4) no . . Cl6 H43A 1.81(11) no . 3_656 Cl6 H43B 1.77(8) no . 3_656 P1 H2 3.07(4) no . . P1 H16 2.87(4) no . . P1 H20 2.95(3) no . . P1 H22 2.92(4) no . . P1 H26 2.86(4) no . . P2 H13 3.05(4) no . . P2 H28 2.85(4) no . . P2 H32 2.89(3) no . . P2 H34 2.93(4) no . . P2 H38 2.91(4) no . . C1 H2 3.19(4) no . . C1 H4 3.25(3) no . . C1 H26 3.48(4) no . . C2 H5 2.67(4) no . . C2 H10 3.34(3) no . . C3 H5 3.33(4) no . . C3 H10 2.65(3) no . . C4 H11 3.21(4) no . . C4 H13 3.27(4) no . . C4 H34 3.45(5) no . . C5 H3 3.23(4) no . . C5 H5 3.25(4) no . . C5 H20 3.30(4) no . . C5 H26 2.65(4) no . . C6 H4 3.25(4) no . . C6 H20 3.07(4) no . . C6 H26 2.81(4) no . . C7 H5 3.25(4) no . . C8 H2 3.18(4) no . . C9 H3 3.24(4) no . . C10 H12 3.23(3) no . . C11 H13 3.26(4) no . . C12 H10 3.24(3) no . . C13 H11 3.23(4) no . . C13 H28 3.09(4) no . . C13 H34 3.07(5) no . . C14 H10 3.22(3) no . . C14 H12 3.22(4) no . . C14 H28 3.28(4) no . . C14 H34 2.77(5) no . . C15 H2 3.36(4) no . . C15 H17 3.23(4) no . . C15 H19 3.24(3) no . . C15 H22 3.02(4) no . . C16 H18 3.20(3) no . . C16 H20 3.27(4) no . . C17 H19 3.22(4) no . . C18 H16 3.14(3) no . . C18 H20 3.23(4) no . . C19 H17 3.27(4) no . . C20 H2 2.99(4) no . . C20 H16 3.16(4) no . . C20 H18 3.22(3) no . . C20 H22 3.44(4) no . . C21 H2 3.31(4) no . . C21 H20 2.95(3) no . . C21 H23 3.20(5) no . . C21 H25 3.28(5) no . . C22 H20 3.35(4) no . . C22 H24 3.32(4) no . . C22 H26 3.17(4) no . . C23 H25 3.26(4) no . . C24 H22 3.23(4) no . . C24 H26 3.19(4) no . . C25 H23 3.22(4) no . . C26 H2 3.19(4) no . . C26 H20 3.59(3) no . . C26 H22 3.27(3) no . . C26 H24 3.33(4) no . . C27 H13 3.32(3) no . . C27 H29 3.23(4) no . . C27 H30 3.59(4) no . . C27 H31 3.25(4) no . . C27 H38 2.79(4) no . . C28 H13 2.99(3) no . . C28 H30 3.13(4) no . . C28 H32 3.21(3) no . . C28 H38 2.97(5) no . . C29 H31 3.25(3) no . . C30 H28 3.23(3) no . . C30 H32 3.19(4) no . . C31 H29 3.17(4) no . . C32 H28 3.22(3) no . . C32 H30 3.11(4) no . . C33 H13 3.25(4) no . . C33 H28 2.80(4) no . . C33 H35 3.25(4) no . . C33 H37 3.20(5) no . . C34 H13 3.33(4) no . . C34 H36 3.26(5) no . . C34 H38 3.30(4) no . . C35 H37 3.19(4) no . . C36 H34 3.29(5) no . . C36 H38 3.28(4) no . . C37 H35 3.23(4) no . . C38 H28 2.99(4) no . . C38 H34 3.33(4) no . . C38 H36 3.18(5) no . . H2 H3 2.25(5) no . . H2 H20 2.44(5) no . . H2 H26 2.81(5) no . . H3 H4 2.32(5) no . . H4 H5 2.33(5) no . . H5 H10 3.26(5) no . . H10 H11 2.30(5) no . . H11 H12 2.32(5) no . . H12 H13 2.32(5) no . . H13 H28 2.42(5) no . . H13 H34 3.16(6) no . . H16 H17 2.19(5) no . . H16 H32 2.85(5) no . . H17 H18 2.35(5) no . . H18 H19 2.31(5) no . . H19 H20 2.27(4) no . . H20 H22 3.49(5) no . . H22 H23 2.21(6) no . . H23 H24 2.38(6) no . . H24 H25 2.39(6) no . . H25 H26 2.34(6) no . . H28 H29 2.36(5) no . . H28 H38 2.93(6) no . . H29 H30 2.20(5) no . . H30 H31 2.24(5) no . . H31 H32 2.28(5) no . . H34 H35 2.32(7) no . . H35 H36 2.39(6) no . . H36 H37 2.23(6) no . . H37 H38 2.28(6) no . . H43A H43A 2.86(17) no . 3_656 H43A H43B 2.59(15) no . 3_656 H43B H43B 2.90(11) no . 3_656 Rh1 H43A 3.10(11) no . . Cl1 H3 3.03(3) no . 2_555 Cl1 H12 2.95(4) no . 4_554 Cl1 H13 3.19(4) no . 4_554 Cl1 H42B 3.00(7) no . . Cl2 H12 3.22(4) no . 4_554 Cl2 H13 3.13(3) no . 4_554 Cl2 H25 3.44(4) no . 2_655 Cl2 H31 3.06(4) no . 1_655 Cl2 H34 3.57(5) no . 4_554 Cl3 H5 3.46(4) no . 3_656 Cl3 H10 2.95(3) no . 3_656 Cl3 H17 3.52(4) no . 1_655 Cl3 H31 3.35(4) no . 1_655 Cl3 H43A 3.40(13) no . . Cl3 H43B 2.72(8) no . . Cl4 H5 3.06(4) no . 3_656 Cl4 H10 3.08(4) no . 3_656 Cl4 H31 3.18(4) no . 1_655 Cl4 H32 3.55(4) no . 1_655 Cl4 H43A 3.15(13) no . . Cl4 H43B 2.43(8) no . . Cl5 H12 3.59(4) no . 4_554 Cl5 H13 3.28(3) no . 4_554 Cl5 H31 2.97(3) no . 1_655 Cl5 H34 3.39(5) no . 4_554 Cl5 H35 3.54(5) no . 4_554 Cl6 H26 3.24(4) no . . Cl6 H34 2.54(5) no . 3_656 Cl7 H26 2.72(4) no . . Cl7 H34 2.88(5) no . 3_656 C2 H10 3.55(3) no . 3_556 C2 H43A 3.21(12) no . . C2 H43B 3.52(7) no . 3_656 C3 H43A 3.26(13) no . . C3 H43B 3.50(7) no . 3_656 C6 H31 3.56(4) no . 2_545 C7 H35 3.34(4) no . 3_656 C8 H35 3.01(5) no . 3_656 C11 H25 3.20(4) no . 3_656 C12 H25 3.34(4) no . 3_656 C12 H37 3.51(4) no . 4_555 C12 H38 3.34(4) no . 4_555 C15 H11 2.93(4) no . 3_556 C15 H29 3.41(4) no . 4_554 C16 H3 3.47(4) no . 2_555 C16 H10 3.44(4) no . 3_556 C16 H11 2.82(4) no . 3_556 C17 H11 2.97(4) no . 3_556 C17 H24 3.07(4) no . 1_455 C17 H29 3.55(5) no . 4_554 C17 H36 3.33(4) no . 4_454 C18 H11 3.21(4) no . 3_556 C18 H24 2.86(4) no . 1_455 C18 H29 3.19(5) no . 4_554 C18 H30 3.31(4) no . 4_554 C18 H36 3.02(5) no . 4_454 C18 H37 3.44(5) no . 2_545 C19 H11 3.33(4) no . 3_556 C19 H29 3.41(5) no . 2_545 C19 H29 2.90(4) no . 4_554 C19 H37 3.49(5) no . 2_545 C19 H38 3.34(4) no . 2_545 C20 H11 3.19(4) no . 3_556 C20 H29 3.36(5) no . 2_545 C20 H29 3.00(4) no . 4_554 C21 H42B 3.34(6) no . . C22 H19 3.45(4) no . 3_555 C22 H28 3.13(3) no . 4_554 C22 H29 3.55(4) no . 4_554 C22 H42B 3.10(6) no . . C23 H19 3.02(3) no . 3_555 C23 H28 3.23(3) no . 4_554 C23 H42B 3.41(6) no . . C24 H18 3.45(4) no . 1_655 C24 H18 3.44(3) no . 3_555 C24 H37 3.27(5) no . 2_645 C25 H30 3.33(4) no . 2_545 C25 H37 3.17(5) no . 2_645 C26 H30 3.39(4) no . 2_545 C27 H4 3.11(4) no . 3_556 C27 H5 3.43(4) no . 3_556 C28 H4 2.96(4) no . 3_556 C28 H19 3.15(4) no . 2_555 C28 H20 3.39(4) no . 2_555 C28 H22 3.12(3) no . 4_555 C28 H23 3.52(4) no . 4_555 C29 H4 2.92(4) no . 3_556 C29 H19 3.14(4) no . 2_555 C29 H20 2.78(4) no . 2_555 C29 H22 3.33(3) no . 4_555 C30 H2 3.16(4) no . 2_555 C30 H4 3.01(3) no . 3_556 C30 H20 2.90(4) no . 2_555 C30 H36 3.06(5) no . 1_455 C31 H2 2.85(4) no . 2_555 C31 H3 3.59(4) no . 2_555 C31 H4 3.15(3) no . 3_556 C31 H5 3.47(4) no . 3_556 C31 H36 3.60(5) no . 1_455 C32 H2 3.23(4) no . 2_555 C32 H3 3.37(4) no . 2_555 C32 H4 3.19(4) no . 3_556 C32 H5 3.01(4) no . 3_556 C33 H23 3.48(4) no . 4_555 C33 H42A 3.33(7) no . . C34 H23 3.58(4) no . 4_555 C34 H42A 3.17(7) no . . C35 H17 3.38(4) no . 4_655 C35 H23 3.55(5) no . 4_555 C35 H42A 3.02(7) no . . C36 H17 3.39(3) no . 4_655 C36 H18 3.13(3) no . 4_655 C36 H23 3.42(5) no . 4_555 C36 H30 3.36(4) no . 1_655 C36 H42A 3.06(6) no . . C37 H12 3.27(3) no . 4_554 C37 H19 3.57(4) no . 2_555 C37 H23 3.29(5) no . 4_555 C37 H24 3.57(4) no . 2_655 C37 H25 3.26(5) no . 2_655 C37 H42A 3.24(7) no . . C38 H12 3.03(3) no . 4_554 C38 H19 3.38(4) no . 2_555 C38 H23 3.32(4) no . 4_555 C38 H42A 3.37(7) no . . C40 H31 3.33(4) no . 1_655 C40 H43A 3.40(14) no . . C40 H43B 3.28(7) no . . C43 H34 3.44(5) no . . H2 C30 3.16(4) no . 2_545 H2 C31 2.85(4) no . 2_545 H2 C32 3.23(4) no . 2_545 H2 H30 3.35(6) no . 2_545 H2 H31 2.96(6) no . 2_545 H2 H32 3.53(5) no . 2_545 H3 Cl1 3.03(3) no . 2_545 H3 C16 3.47(4) no . 2_545 H3 C31 3.59(4) no . 2_545 H3 C32 3.37(4) no . 2_545 H3 H16 3.03(5) no . 2_545 H3 H17 3.36(5) no . 2_545 H3 H31 3.46(6) no . 2_545 H3 H32 3.06(5) no . 2_545 H3 H35 3.49(5) no . 3_656 H4 C27 3.11(4) no . 3_556 H4 C28 2.96(4) no . 3_556 H4 C29 2.92(4) no . 3_556 H4 C30 3.01(3) no . 3_556 H4 C31 3.15(3) no . 3_556 H4 C32 3.19(4) no . 3_556 H4 H28 3.45(5) no . 3_556 H4 H29 3.44(5) no . 3_556 H4 H30 3.47(5) no . 3_556 H4 H35 2.92(6) no . 3_656 H5 Cl3 3.46(4) no . 3_656 H5 Cl4 3.06(4) no . 3_656 H5 C27 3.43(4) no . 3_556 H5 C31 3.47(4) no . 3_556 H5 C32 3.01(4) no . 3_556 H5 H32 2.95(6) no . 3_556 H5 H43B 3.60(8) no . 3_656 H10 Cl3 2.95(3) no . 3_656 H10 Cl4 3.08(4) no . 3_656 H10 C2 3.55(3) no . 3_556 H10 C16 3.44(4) no . 3_556 H10 H16 3.17(5) no . 3_556 H11 C15 2.93(4) no . 3_556 H11 C16 2.82(4) no . 3_556 H11 C17 2.97(4) no . 3_556 H11 C18 3.21(4) no . 3_556 H11 C19 3.33(4) no . 3_556 H11 C20 3.19(4) no . 3_556 H11 H16 3.15(5) no . 3_556 H11 H17 3.47(5) no . 3_556 H11 H24 3.52(5) no . 3_656 H11 H25 3.13(6) no . 3_656 H11 H37 3.26(5) no . 4_555 H11 H38 3.60(5) no . 4_555 H12 Cl1 2.95(4) no . 4_555 H12 Cl2 3.22(4) no . 4_555 H12 Cl5 3.59(4) no . 4_555 H12 C37 3.27(3) no . 4_555 H12 C38 3.03(3) no . 4_555 H12 H25 3.37(5) no . 3_656 H12 H37 2.93(5) no . 4_555 H12 H38 2.48(5) no . 4_555 H13 Cl1 3.19(4) no . 4_555 H13 Cl2 3.13(3) no . 4_555 H13 Cl5 3.28(3) no . 4_555 H13 H22 3.06(5) no . 4_555 H13 H23 3.50(6) no . 4_555 H16 H3 3.03(5) no . 2_555 H16 H10 3.17(5) no . 3_556 H16 H11 3.15(5) no . 3_556 H17 Cl3 3.52(4) no . 1_455 H17 C35 3.38(4) no . 4_454 H17 C36 3.39(3) no . 4_454 H17 H3 3.36(5) no . 2_555 H17 H11 3.47(5) no . 3_556 H17 H24 2.93(5) no . 1_455 H17 H35 2.97(6) no . 4_454 H17 H36 3.08(6) no . 4_454 H18 C24 3.45(4) no . 1_455 H18 C24 3.44(3) no . 3_555 H18 C36 3.13(3) no . 4_454 H18 H24 2.42(6) no . 1_455 H18 H24 3.27(5) no . 3_555 H18 H30 3.19(6) no . 4_554 H18 H36 2.46(6) no . 4_454 H18 H37 3.27(6) no . 2_545 H19 C22 3.45(4) no . 3_555 H19 C23 3.02(3) no . 3_555 H19 C28 3.15(4) no . 2_545 H19 C29 3.14(4) no . 2_545 H19 C37 3.57(4) no . 2_545 H19 C38 3.38(4) no . 2_545 H19 H22 3.51(5) no . 3_555 H19 H23 2.84(5) no . 3_555 H19 H28 2.96(5) no . 2_545 H19 H29 2.86(6) no . 2_545 H19 H29 3.17(5) no . 4_554 H19 H37 3.38(6) no . 2_545 H19 H38 3.04(5) no . 2_545 H20 C28 3.39(4) no . 2_545 H20 C29 2.78(4) no . 2_545 H20 C30 2.90(4) no . 2_545 H20 H29 2.71(6) no . 2_545 H20 H29 3.32(5) no . 4_554 H20 H30 2.98(6) no . 2_545 H22 C28 3.12(3) no . 4_554 H22 C29 3.33(3) no . 4_554 H22 H13 3.06(5) no . 4_554 H22 H19 3.51(5) no . 3_555 H22 H28 2.45(5) no . 4_554 H22 H29 2.97(5) no . 4_554 H22 H42B 3.25(6) no . . H23 C28 3.52(4) no . 4_554 H23 C33 3.48(4) no . 4_554 H23 C34 3.58(4) no . 4_554 H23 C35 3.55(5) no . 4_554 H23 C36 3.42(5) no . 4_554 H23 C37 3.29(5) no . 4_554 H23 C38 3.32(4) no . 4_554 H23 H13 3.50(6) no . 4_554 H23 H19 2.84(5) no . 3_555 H23 H28 2.68(5) no . 4_554 H24 C17 3.07(4) no . 1_655 H24 C18 2.86(4) no . 1_655 H24 C37 3.57(4) no . 2_645 H24 H11 3.52(5) no . 3_656 H24 H17 2.93(5) no . 1_655 H24 H18 2.42(6) no . 1_655 H24 H18 3.27(5) no . 3_555 H24 H37 2.80(6) no . 2_645 H25 Cl2 3.44(4) no . 2_645 H25 C11 3.20(4) no . 3_656 H25 C12 3.34(4) no . 3_656 H25 C37 3.26(5) no . 2_645 H25 H11 3.13(6) no . 3_656 H25 H12 3.37(5) no . 3_656 H25 H30 3.56(5) no . 2_545 H25 H36 3.46(6) no . 2_645 H25 H37 2.55(7) no . 2_645 H26 Cl6 3.24(4) no . . H26 Cl7 2.72(4) no . . H28 C22 3.13(3) no . 4_555 H28 C23 3.23(3) no . 4_555 H28 H4 3.45(5) no . 3_556 H28 H19 2.96(5) no . 2_555 H28 H22 2.45(5) no . 4_555 H28 H23 2.68(5) no . 4_555 H29 C15 3.41(4) no . 4_555 H29 C17 3.55(5) no . 4_555 H29 C18 3.19(5) no . 4_555 H29 C19 3.41(5) no . 2_555 H29 C19 2.90(4) no . 4_555 H29 C20 3.36(5) no . 2_555 H29 C20 3.00(4) no . 4_555 H29 C22 3.55(4) no . 4_555 H29 H4 3.44(5) no . 3_556 H29 H19 2.86(6) no . 2_555 H29 H19 3.17(5) no . 4_555 H29 H20 2.71(6) no . 2_555 H29 H20 3.32(5) no . 4_555 H29 H22 2.97(5) no . 4_555 H30 C18 3.31(4) no . 4_555 H30 C25 3.33(4) no . 2_555 H30 C26 3.39(4) no . 2_555 H30 C36 3.36(4) no . 1_455 H30 H2 3.35(6) no . 2_555 H30 H4 3.47(5) no . 3_556 H30 H18 3.19(6) no . 4_555 H30 H20 2.98(6) no . 2_555 H30 H25 3.56(5) no . 2_555 H30 H36 2.54(7) no . 1_455 H31 Cl2 3.06(4) no . 1_455 H31 Cl3 3.35(4) no . 1_455 H31 Cl4 3.18(4) no . 1_455 H31 Cl5 2.97(3) no . 1_455 H31 C6 3.56(4) no . 2_555 H31 C40 3.33(4) no . 1_455 H31 H2 2.96(6) no . 2_555 H31 H3 3.46(6) no . 2_555 H31 H36 3.46(7) no . 1_455 H31 H42A 3.13(8) no . 1_455 H32 Cl4 3.55(4) no . 1_455 H32 H2 3.53(5) no . 2_555 H32 H3 3.06(5) no . 2_555 H32 H5 2.95(6) no . 3_556 H34 Cl2 3.57(5) no . 4_555 H34 Cl5 3.39(5) no . 4_555 H34 Cl6 2.54(5) no . 3_656 H34 Cl7 2.88(5) no . 3_656 H34 C43 3.44(5) no . . H34 H43A 3.37(14) no . . H35 Cl5 3.54(5) no . 4_555 H35 C7 3.34(4) no . 3_656 H35 C8 3.01(5) no . 3_656 H35 H3 3.49(5) no . 3_656 H35 H4 2.92(6) no . 3_656 H35 H17 2.97(6) no . 4_655 H35 H42A 3.46(8) no . . H36 C17 3.33(4) no . 4_655 H36 C18 3.02(5) no . 4_655 H36 C30 3.06(5) no . 1_655 H36 C31 3.60(5) no . 1_655 H36 H17 3.08(6) no . 4_655 H36 H18 2.46(6) no . 4_655 H36 H25 3.46(6) no . 2_655 H36 H30 2.54(7) no . 1_655 H36 H31 3.46(7) no . 1_655 H36 H42A 3.47(8) no . . H37 C12 3.51(4) no . 4_554 H37 C18 3.44(5) no . 2_555 H37 C19 3.49(5) no . 2_555 H37 C24 3.27(5) no . 2_655 H37 C25 3.17(5) no . 2_655 H37 H11 3.26(5) no . 4_554 H37 H12 2.93(5) no . 4_554 H37 H18 3.27(6) no . 2_555 H37 H19 3.38(6) no . 2_555 H37 H24 2.80(6) no . 2_655 H37 H25 2.55(7) no . 2_655 H38 C12 3.34(4) no . 4_554 H38 C19 3.34(4) no . 2_555 H38 H11 3.60(5) no . 4_554 H38 H12 2.48(5) no . 4_554 H38 H19 3.04(5) no . 2_555 H42A C33 3.33(7) no . . H42A C34 3.17(7) no . . H42A C35 3.02(7) no . . H42A C36 3.06(6) no . . H42A C37 3.24(7) no . . H42A C38 3.37(7) no . . H42A H31 3.13(8) no . 1_655 H42A H35 3.46(8) no . . H42A H36 3.47(8) no . . H42A H43A 3.24(15) no . . H42A H43B 3.12(10) no . . H42B Cl1 3.00(7) no . . H42B C21 3.34(6) no . . H42B C22 3.10(6) no . . H42B C23 3.41(6) no . . H42B H22 3.25(6) no . . H42B H43A 3.01(14) no . . H42B H43B 3.17(9) no . . H43A Rh1 3.10(11) no . . H43A Cl3 3.40(13) no . . H43A Cl4 3.15(13) no . . H43A C2 3.21(12) no . . H43A C3 3.26(13) no . . H43A C40 3.40(14) no . . H43A H34 3.37(14) no . . H43A H42A 3.24(15) no . . H43A H42B 3.01(14) no . . H43B Cl3 2.72(8) no . . H43B Cl4 2.43(8) no . . H43B C2 3.52(7) no . 3_656 H43B C3 3.50(7) no . 3_656 H43B C40 3.28(7) no . . H43B H5 3.60(8) no . 3_656 H43B H42A 3.12(10) no . . H43B H42B 3.17(9) no . . #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- complex3.cif' #============================================================================== data_okamoto008 _database_code_depnum_ccdc_archive 'CCDC 887920' #TrackingRef '- complex3.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C88 H68 Cl2 P4 Rh2' _chemical_formula_moiety 'C88 H68 Cl2 P4 Rh2' _chemical_formula_weight 1526.12 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.810(4) _cell_length_b 12.102(4) _cell_length_c 13.653(4) _cell_angle_alpha 66.667(9) _cell_angle_beta 72.108(11) _cell_angle_gamma 86.210(14) _cell_volume 1701.6(8) _cell_formula_units_Z 1 _cell_measurement_reflns_used 4631 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 27.46 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.489 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 780.00 _exptl_absorpt_coefficient_mu 0.706 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 13769 _diffrn_reflns_av_R_equivalents 0.0690 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.955 _diffrn_measured_fraction_theta_full 0.955 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The relatively large peaks were originated by the heavy elements in the structure. ; _reflns_number_total 7462 _reflns_number_gt 6031 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0938 _refine_ls_wR_factor_ref 0.2355 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7462 _refine_ls_number_parameters 433 _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0002P)^2^+34.0459P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.420 _refine_diff_density_min -1.360 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.96506(6) 0.19973(6) 0.39070(5) 0.01892(19) Uani 1.0 2 d . . . Cl1 Cl 1.0141(2) 0.41087(19) 0.29407(18) 0.0272(5) Uani 1.0 2 d . . . P1 P 0.7779(2) 0.2284(2) 0.48943(18) 0.0206(5) Uani 1.0 2 d . . . P2 P 1.0929(2) 0.1530(2) 0.24489(18) 0.0222(5) Uani 1.0 2 d . . . C1 C 0.9117(8) 0.0159(8) 0.4951(7) 0.0189(17) Uani 1.0 2 d . . . C2 C 0.9907(8) 0.0658(8) 0.5338(7) 0.0209(18) Uani 1.0 2 d . . . C3 C 0.6752(15) -0.2214(18) 0.1539(16) 0.081(6) Uani 1.0 2 d . . . C4 C 0.705(3) -0.064(2) 0.202(3) 0.149(12) Uani 1.0 2 d . . . C5 C 0.6918(8) 0.3252(8) 0.3993(8) 0.0210(17) Uani 1.0 2 d . . . C6 C 1.0255(9) 0.2297(9) 0.1323(8) 0.027(2) Uani 1.0 2 d . . . C7 C 0.7055(8) 0.0796(8) 0.5509(7) 0.0223(18) Uani 1.0 2 d . . . C8 C 1.0781(9) -0.0023(9) 0.2584(8) 0.0245(19) Uani 1.0 2 d . . . C9 C 0.7819(8) -0.0114(8) 0.5389(7) 0.0196(17) Uani 1.0 2 d . . . C10 C 0.5848(9) 0.3674(9) 0.4437(9) 0.031(2) Uani 1.0 2 d . . . C11 C 1.0953(9) -0.0273(9) 0.1634(8) 0.028(2) Uani 1.0 2 d . . . C13 C 1.2508(9) 0.2000(9) 0.1780(7) 0.0247(19) Uani 1.0 2 d . . . C14 C 0.4649(9) 0.0621(10) 0.3735(8) 0.031(3) Uani 1.0 2 d . . . C15 C 0.6097(9) -0.1513(9) 0.6119(8) 0.031(3) Uani 1.0 2 d . . . C16 C 0.7197(12) -0.257(3) 0.3375(14) 0.121(11) Uani 1.0 2 d . . . C17 C 1.0247(9) -0.2327(9) 0.2783(8) 0.028(2) Uani 1.0 2 d . . . C18 C 0.7444(8) 0.2914(9) 0.5951(8) 0.0228(18) Uani 1.0 2 d . . . C19 C 0.6624(10) 0.2825(11) 0.7827(9) 0.038(3) Uani 1.0 2 d . . . C20 C 1.0068(8) -0.2086(9) 0.3741(8) 0.0259(19) Uani 1.0 2 d . . . C21 C 1.2888(9) 0.3154(10) 0.1588(8) 0.032(3) Uani 1.0 2 d . . . C22 C 1.0695(10) -0.1432(10) 0.1736(9) 0.033(3) Uani 1.0 2 d . . . C23 C 0.4187(9) -0.0539(9) 0.4041(8) 0.029(2) Uani 1.0 2 d . . . C24 C 1.3354(9) 0.1261(9) 0.1447(8) 0.031(2) Uani 1.0 2 d . . . C25 C 0.7145(10) 0.3960(10) 0.7487(10) 0.036(3) Uani 1.0 2 d . . . C26 C 0.7792(9) 0.4589(10) 0.6372(9) 0.033(3) Uani 1.0 2 d . . . C27 C 0.6668(10) 0.4192(10) 0.2163(10) 0.038(3) Uani 1.0 2 d . . . C28 C 0.7240(10) -0.1172(12) 0.3033(14) 0.049(4) Uani 1.0 2 d . . . C29 C 0.9139(10) 0.1890(11) 0.1460(9) 0.039(3) Uani 1.0 2 d . . . C30 C 0.6784(9) 0.2291(10) 0.7064(9) 0.031(3) Uani 1.0 2 d . . . C31 C 1.4562(10) 0.1659(11) 0.0940(9) 0.039(3) Uani 1.0 2 d . . . C32 C 1.0818(11) 0.3279(10) 0.0347(9) 0.042(3) Uani 1.0 2 d . . . C33 C 1.4078(10) 0.3545(10) 0.1067(9) 0.037(3) Uani 1.0 2 d . . . C34 C 0.9120(11) 0.3439(10) -0.0306(9) 0.041(3) Uani 1.0 2 d . . . C35 C 1.0317(7) -0.0945(8) 0.3668(7) 0.0187(17) Uani 1.0 2 d . . . C36 C 1.4904(10) 0.2800(12) 0.0747(9) 0.040(3) Uani 1.0 2 d . . . C37 C 0.7323(9) -0.1263(8) 0.5701(8) 0.0258(19) Uani 1.0 2 d . . . C38 C 0.5203(9) 0.4381(10) 0.3732(10) 0.037(3) Uani 1.0 2 d . . . C39 C 0.7951(9) 0.4068(10) 0.5611(9) 0.032(3) Uani 1.0 2 d . . . C40 C 0.8577(11) 0.2471(11) 0.0651(10) 0.041(3) Uani 1.0 2 d . . . C41 C 1.0261(13) 0.3823(11) -0.0454(11) 0.055(4) Uani 1.0 2 d . . . C42 C 0.7213(16) -0.314(2) 0.281(3) 0.112(9) Uani 1.0 2 d . . . C43 C 0.5606(10) 0.4641(10) 0.2609(10) 0.037(3) Uani 1.0 2 d . . . C44 C 0.7316(10) 0.3507(10) 0.2848(9) 0.035(3) Uani 1.0 2 d . . . C47 C 0.6757(12) -0.1192(19) 0.1351(10) 0.067(5) Uani 1.0 2 d . . . H1 H 0.7151 -0.3048 0.4133 0.1448 Uiso 1.0 2 calc R . . H3 H 0.6534 -0.2549 0.1094 0.0973 Uiso 1.0 2 calc R . . H4 H 0.7122 0.0213 0.1704 0.1784 Uiso 1.0 2 calc R . . H10 H 0.5553 0.3483 0.5219 0.0366 Uiso 1.0 2 calc R . . H11 H 1.1250 0.0353 0.0910 0.0333 Uiso 1.0 2 calc R . . H14 H 0.5486 0.0802 0.3423 0.0376 Uiso 1.0 2 calc R . . H15 H 0.5770 -0.2293 0.6304 0.0374 Uiso 1.0 2 calc R . . H17 H 1.0059 -0.3114 0.2860 0.0332 Uiso 1.0 2 calc R . . H19 H 0.6156 0.2409 0.8585 0.0459 Uiso 1.0 2 calc R . . H20 H 0.9768 -0.2719 0.4460 0.0311 Uiso 1.0 2 calc R . . H21 H 1.2329 0.3674 0.1815 0.0379 Uiso 1.0 2 calc R . . H22 H 1.0827 -0.1597 0.1086 0.0398 Uiso 1.0 2 calc R . . H23 H 0.4704 -0.1150 0.3947 0.0343 Uiso 1.0 2 calc R . . H24 H 1.3110 0.0474 0.1564 0.0372 Uiso 1.0 2 calc R . . H25 H 0.7059 0.4309 0.8016 0.0437 Uiso 1.0 2 calc R . . H26 H 0.8127 0.5380 0.6134 0.0394 Uiso 1.0 2 calc R . . H27 H 0.6945 0.4358 0.1384 0.0454 Uiso 1.0 2 calc R . . H28 H 0.7374 -0.0765 0.3461 0.0583 Uiso 1.0 2 calc R . . H29 H 0.8748 0.1207 0.2110 0.0471 Uiso 1.0 2 calc R . . H30 H 0.6441 0.1503 0.7304 0.0378 Uiso 1.0 2 calc R . . H31 H 1.5136 0.1140 0.0732 0.0465 Uiso 1.0 2 calc R . . H32 H 1.1594 0.3573 0.0236 0.0506 Uiso 1.0 2 calc R . . H33 H 1.4327 0.4338 0.0928 0.0448 Uiso 1.0 2 calc R . . H34 H 0.8728 0.3835 -0.0854 0.0489 Uiso 1.0 2 calc R . . H36 H 1.5719 0.3081 0.0390 0.0485 Uiso 1.0 2 calc R . . H37 H 0.7833 -0.1885 0.5627 0.0310 Uiso 1.0 2 calc R . . H38 H 0.4476 0.4683 0.4037 0.0444 Uiso 1.0 2 calc R . . H39 H 0.8406 0.4496 0.4850 0.0380 Uiso 1.0 2 calc R . . H40 H 0.7796 0.2189 0.0767 0.0489 Uiso 1.0 2 calc R . . H41 H 1.0667 0.4479 -0.1124 0.0665 Uiso 1.0 2 calc R . . H42 H 0.7432 -0.3950 0.2983 0.1346 Uiso 1.0 2 calc R . . H43 H 0.5164 0.5126 0.2134 0.0445 Uiso 1.0 2 calc R . . H44 H 0.8041 0.3205 0.2540 0.0420 Uiso 1.0 2 calc R . . H47 H 0.6553 -0.0671 0.0705 0.0806 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.0216(4) 0.0180(4) 0.0165(4) 0.0012(3) -0.0077(3) -0.0049(3) Cl1 0.0308(12) 0.0194(10) 0.0270(11) -0.0003(9) -0.0108(10) -0.0030(9) P1 0.0201(11) 0.0221(11) 0.0201(11) 0.0040(9) -0.0074(9) -0.0083(9) P2 0.0251(12) 0.0236(12) 0.0168(11) 0.0012(9) -0.0055(10) -0.0076(9) C1 0.023(5) 0.021(4) 0.012(4) 0.006(4) -0.005(4) -0.007(4) C2 0.027(5) 0.014(4) 0.018(4) 0.002(4) -0.012(4) 0.002(3) C3 0.065(11) 0.090(13) 0.097(14) -0.027(10) 0.005(10) -0.063(12) C4 0.19(3) 0.055(13) 0.15(3) -0.027(15) 0.04(2) -0.049(15) C5 0.018(5) 0.020(4) 0.025(5) 0.005(4) -0.009(4) -0.008(4) C6 0.038(6) 0.023(5) 0.025(5) 0.004(4) -0.016(5) -0.010(4) C7 0.030(5) 0.023(5) 0.020(4) 0.008(4) -0.014(4) -0.010(4) C8 0.028(5) 0.025(5) 0.022(5) 0.001(4) -0.007(4) -0.011(4) C9 0.024(5) 0.022(5) 0.014(4) 0.004(4) -0.006(4) -0.009(4) C10 0.027(5) 0.034(6) 0.036(6) 0.013(4) -0.015(5) -0.018(5) C11 0.029(5) 0.034(6) 0.019(5) 0.006(4) -0.006(4) -0.011(4) C13 0.028(5) 0.027(5) 0.020(5) 0.001(4) -0.008(4) -0.010(4) C14 0.024(5) 0.039(6) 0.028(5) -0.003(5) -0.007(4) -0.010(5) C15 0.034(6) 0.033(6) 0.027(5) -0.008(5) -0.010(5) -0.010(4) C16 0.022(7) 0.26(4) 0.046(9) 0.001(12) -0.018(7) -0.016(14) C17 0.028(5) 0.028(5) 0.037(6) 0.006(4) -0.016(5) -0.019(5) C18 0.012(4) 0.030(5) 0.026(5) 0.005(4) -0.006(4) -0.011(4) C19 0.034(6) 0.052(7) 0.034(6) 0.011(5) -0.008(5) -0.026(6) C20 0.024(5) 0.027(5) 0.032(5) -0.000(4) -0.013(4) -0.014(4) C21 0.032(6) 0.035(6) 0.020(5) -0.002(5) -0.001(4) -0.007(4) C22 0.039(6) 0.036(6) 0.033(6) 0.008(5) -0.015(5) -0.020(5) C23 0.024(5) 0.034(6) 0.027(5) -0.005(4) -0.008(4) -0.010(4) C24 0.031(6) 0.029(5) 0.027(5) -0.002(4) -0.006(5) -0.006(4) C25 0.036(6) 0.044(7) 0.049(7) 0.017(5) -0.024(5) -0.032(6) C26 0.031(6) 0.034(6) 0.046(6) 0.009(5) -0.019(5) -0.024(5) C27 0.046(7) 0.035(6) 0.044(6) 0.014(5) -0.030(6) -0.017(5) C28 0.026(6) 0.043(8) 0.083(10) 0.010(5) -0.013(7) -0.035(7) C29 0.045(7) 0.044(7) 0.027(6) 0.002(5) -0.013(5) -0.010(5) C30 0.023(5) 0.039(6) 0.037(6) 0.004(4) -0.009(5) -0.021(5) C31 0.028(6) 0.052(7) 0.030(6) 0.009(5) -0.005(5) -0.014(5) C32 0.054(7) 0.031(6) 0.033(6) -0.011(5) -0.027(6) 0.008(5) C33 0.037(6) 0.038(6) 0.029(6) -0.009(5) 0.000(5) -0.012(5) C34 0.066(8) 0.032(6) 0.033(6) 0.013(6) -0.027(6) -0.015(5) C35 0.013(4) 0.024(5) 0.021(4) 0.008(4) -0.010(4) -0.008(4) C36 0.027(6) 0.059(8) 0.028(6) -0.005(5) -0.000(5) -0.015(5) C37 0.038(6) 0.016(4) 0.027(5) 0.001(4) -0.014(5) -0.008(4) C38 0.026(6) 0.040(6) 0.059(7) 0.016(5) -0.025(5) -0.026(6) C39 0.028(5) 0.038(6) 0.034(6) 0.006(5) -0.011(5) -0.018(5) C40 0.041(7) 0.046(7) 0.046(7) 0.012(6) -0.022(6) -0.025(6) C41 0.081(10) 0.035(7) 0.045(7) -0.003(7) -0.035(7) 0.002(6) C42 0.063(12) 0.118(17) 0.21(3) -0.006(11) -0.024(14) -0.13(2) C43 0.040(6) 0.036(6) 0.047(7) 0.006(5) -0.029(6) -0.016(5) C44 0.034(6) 0.043(6) 0.035(6) 0.011(5) -0.018(5) -0.019(5) C47 0.036(7) 0.129(16) 0.025(6) 0.018(9) -0.005(6) -0.023(8) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh1 Cl1 2.379(3) yes . . Rh1 P1 2.294(3) yes . . Rh1 P2 2.344(3) yes . . Rh1 C1 2.121(8) yes . . Rh1 C2 2.080(8) yes . . P1 C5 1.842(10) yes . . P1 C7 1.800(10) yes . . P1 C18 1.817(12) yes . . P2 C6 1.839(11) yes . . P2 C8 1.829(11) yes . . P2 C13 1.821(10) yes . . C1 C2 1.464(16) yes . . C1 C2 1.529(13) yes . 2_756 C1 C9 1.471(12) yes . . C2 C35 1.475(15) yes . 2_756 C3 C47 1.16(4) yes . . C4 C28 1.36(4) yes . . C4 C47 1.45(5) yes . . C5 C10 1.384(13) yes . . C5 C44 1.394(15) yes . . C6 C29 1.370(17) yes . . C6 C32 1.391(12) yes . . C7 C9 1.404(13) yes . . C7 C23 1.408(13) yes . 2_656 C8 C11 1.398(17) yes . . C8 C35 1.417(10) yes . . C9 C37 1.394(14) yes . . C10 C38 1.396(16) yes . . C11 C22 1.399(17) yes . . C13 C21 1.393(16) yes . . C13 C24 1.390(15) yes . . C14 C15 1.385(16) yes . 2_656 C14 C23 1.393(16) yes . . C15 C37 1.389(14) yes . . C16 C28 1.57(4) yes . . C16 C42 1.22(5) yes . . C17 C20 1.401(18) yes . . C17 C22 1.372(12) yes . . C18 C30 1.388(12) yes . . C18 C39 1.397(15) yes . . C19 C25 1.382(18) yes . . C19 C30 1.39(2) yes . . C20 C35 1.389(15) yes . . C21 C33 1.382(14) yes . . C24 C31 1.403(14) yes . . C25 C26 1.387(14) yes . . C26 C39 1.38(2) yes . . C27 C43 1.394(16) yes . . C27 C44 1.375(17) yes . . C29 C40 1.388(18) yes . . C31 C36 1.36(2) yes . . C32 C41 1.37(2) yes . . C33 C36 1.375(18) yes . . C34 C40 1.365(13) yes . . C34 C41 1.38(2) yes . . C38 C43 1.366(18) yes . . C3 H3 0.950 no . . C4 H4 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H1 0.950 no . . C17 H17 0.950 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C47 H47 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Rh1 P1 92.25(9) yes . . . Cl1 Rh1 P2 94.08(9) yes . . . Cl1 Rh1 C1 172.8(3) yes . . . Cl1 Rh1 C2 135.1(3) yes . . . P1 Rh1 P2 150.89(11) yes . . . P1 Rh1 C1 82.5(3) yes . . . P1 Rh1 C2 91.8(3) yes . . . P2 Rh1 C1 92.8(3) yes . . . P2 Rh1 C2 103.3(3) yes . . . C1 Rh1 C2 40.8(4) yes . . . Rh1 P1 C5 113.3(3) yes . . . Rh1 P1 C7 102.2(3) yes . . . Rh1 P1 C18 125.6(3) yes . . . C5 P1 C7 105.6(5) yes . . . C5 P1 C18 99.7(5) yes . . . C7 P1 C18 109.2(4) yes . . . Rh1 P2 C6 101.3(4) yes . . . Rh1 P2 C8 116.1(3) yes . . . Rh1 P2 C13 125.7(4) yes . . . C6 P2 C8 99.4(5) yes . . . C6 P2 C13 104.0(4) yes . . . C8 P2 C13 106.2(5) yes . . . Rh1 C1 C2 68.1(5) yes . . . Rh1 C1 C2 110.8(5) yes . . 2_756 Rh1 C1 C9 114.4(6) yes . . . C2 C1 C2 89.2(8) yes . . 2_756 C2 C1 C9 130.5(9) yes . . . C2 C1 C9 128.0(9) yes 2_756 . . Rh1 C2 C1 71.1(5) yes . . . Rh1 C2 C1 111.8(6) yes . . 2_756 Rh1 C2 C35 117.3(6) yes . . 2_756 C1 C2 C1 90.8(8) yes . . 2_756 C1 C2 C35 131.6(7) yes . . 2_756 C1 C2 C35 122.5(9) yes 2_756 . 2_756 C28 C4 C47 129.6(19) yes . . . P1 C5 C10 121.4(8) yes . . . P1 C5 C44 119.3(7) yes . . . C10 C5 C44 119.2(10) yes . . . P2 C6 C29 118.3(7) yes . . . P2 C6 C32 123.1(10) yes . . . C29 C6 C32 118.6(11) yes . . . P1 C7 C9 114.7(7) yes . . . P1 C7 C23 124.6(8) yes . . 2_656 C9 C7 C23 120.3(9) yes . . 2_656 P2 C8 C11 120.4(6) yes . . . P2 C8 C35 118.9(9) yes . . . C11 C8 C35 120.0(10) yes . . . C1 C9 C7 119.6(9) yes . . . C1 C9 C37 121.5(9) yes . . . C7 C9 C37 118.9(8) yes . . . C5 C10 C38 119.9(10) yes . . . C8 C11 C22 120.8(8) yes . . . P2 C13 C21 118.8(8) yes . . . P2 C13 C24 122.9(8) yes . . . C21 C13 C24 118.3(9) yes . . . C15 C14 C23 120.9(9) yes 2_656 . . C14 C15 C37 119.7(10) yes 2_656 . . C28 C16 C42 129.2(18) yes . . . C20 C17 C22 120.3(11) yes . . . P1 C18 C30 123.8(9) yes . . . P1 C18 C39 116.5(7) yes . . . C30 C18 C39 119.6(12) yes . . . C25 C19 C30 120.2(10) yes . . . C17 C20 C35 121.8(8) yes . . . C13 C21 C33 120.2(10) yes . . . C11 C22 C17 119.3(12) yes . . . C7 C23 C14 119.1(10) yes 2_656 . . C13 C24 C31 121.0(11) yes . . . C19 C25 C26 120.0(13) yes . . . C25 C26 C39 120.1(11) yes . . . C43 C27 C44 120.0(11) yes . . . C4 C28 C16 108.0(19) yes . . . C6 C29 C40 120.3(9) yes . . . C18 C30 C19 119.8(11) yes . . . C24 C31 C36 119.4(11) yes . . . C6 C32 C41 120.4(12) yes . . . C21 C33 C36 120.8(12) yes . . . C40 C34 C41 117.8(12) yes . . . C2 C35 C8 119.5(9) yes 2_756 . . C2 C35 C20 122.8(7) yes 2_756 . . C8 C35 C20 117.7(10) yes . . . C31 C36 C33 120.4(10) yes . . . C9 C37 C15 121.1(9) yes . . . C10 C38 C43 120.6(10) yes . . . C18 C39 C26 120.3(9) yes . . . C29 C40 C34 121.6(12) yes . . . C32 C41 C34 121.4(10) yes . . . C27 C43 C38 119.7(11) yes . . . C5 C44 C27 120.5(10) yes . . . C3 C47 C4 125.3(18) yes . . . C47 C3 H3 123.329 no . . . C28 C4 H4 115.177 no . . . C47 C4 H4 115.175 no . . . C5 C10 H10 120.070 no . . . C38 C10 H10 120.069 no . . . C8 C11 H11 119.582 no . . . C22 C11 H11 119.580 no . . . C15 C14 H14 119.562 no 2_656 . . C23 C14 H14 119.573 no . . . C14 C15 H15 120.158 no 2_656 . . C37 C15 H15 120.153 no . . . C28 C16 H1 115.407 no . . . C42 C16 H1 115.406 no . . . C20 C17 H17 119.861 no . . . C22 C17 H17 119.876 no . . . C25 C19 H19 119.900 no . . . C30 C19 H19 119.891 no . . . C17 C20 H20 119.106 no . . . C35 C20 H20 119.095 no . . . C13 C21 H21 119.883 no . . . C33 C21 H21 119.887 no . . . C11 C22 H22 120.337 no . . . C17 C22 H22 120.340 no . . . C7 C23 H23 120.426 no 2_656 . . C14 C23 H23 120.436 no . . . C13 C24 H24 119.522 no . . . C31 C24 H24 119.518 no . . . C19 C25 H25 119.983 no . . . C26 C25 H25 119.983 no . . . C25 C26 H26 119.966 no . . . C39 C26 H26 119.963 no . . . C43 C27 H27 119.984 no . . . C44 C27 H27 119.976 no . . . C4 C28 H28 126.004 no . . . C16 C28 H28 126.006 no . . . C6 C29 H29 119.870 no . . . C40 C29 H29 119.866 no . . . C18 C30 H30 120.101 no . . . C19 C30 H30 120.098 no . . . C24 C31 H31 120.305 no . . . C36 C31 H31 120.308 no . . . C6 C32 H32 119.827 no . . . C41 C32 H32 119.821 no . . . C21 C33 H33 119.626 no . . . C36 C33 H33 119.623 no . . . C40 C34 H34 121.111 no . . . C41 C34 H34 121.118 no . . . C31 C36 H36 119.810 no . . . C33 C36 H36 119.804 no . . . C9 C37 H37 119.454 no . . . C15 C37 H37 119.452 no . . . C10 C38 H38 119.706 no . . . C43 C38 H38 119.695 no . . . C18 C39 H39 119.859 no . . . C26 C39 H39 119.864 no . . . C29 C40 H40 119.188 no . . . C34 C40 H40 119.188 no . . . C32 C41 H41 119.306 no . . . C34 C41 H41 119.304 no . . . C16 C42 H42 124.255 no . . . C27 C43 H43 120.146 no . . . C38 C43 H43 120.133 no . . . C5 C44 H44 119.747 no . . . C27 C44 H44 119.745 no . . . C3 C47 H47 117.349 no . . . C4 C47 H47 117.354 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl1 Rh1 P1 C5 55.01(15) no . . . . Cl1 Rh1 P1 C7 168.09(13) no . . . . Cl1 Rh1 P1 C18 -67.29(14) no . . . . Cl1 Rh1 P2 C6 -63.52(12) no . . . . Cl1 Rh1 P2 C8 -169.96(14) no . . . . Cl1 Rh1 P2 C13 52.94(15) no . . . . Cl1 Rh1 C2 C1 171.36(11) no . . . . Cl1 Rh1 C2 C1 -105.6(6) no . . . 2_756 Cl1 Rh1 C2 C35 43.5(7) no . . . 2_756 P1 Rh1 P2 C6 38.5(2) no . . . . P1 Rh1 P2 C8 -67.9(2) no . . . . P1 Rh1 P2 C13 155.00(14) no . . . . P2 Rh1 P1 C5 -47.5(3) no . . . . P2 Rh1 P1 C7 65.56(19) no . . . . P2 Rh1 P1 C18 -169.82(12) no . . . . P1 Rh1 C1 C2 -101.6(3) no . . . . P1 Rh1 C1 C2 178.0(6) no . . . 2_756 P1 Rh1 C1 C9 24.2(6) no . . . . C1 Rh1 P1 C5 -129.9(4) no . . . . C1 Rh1 P1 C7 -16.8(3) no . . . . C1 Rh1 P1 C18 107.8(3) no . . . . P1 Rh1 C2 C1 76.3(3) no . . . . P1 Rh1 C2 C1 159.3(6) no . . . 2_756 P1 Rh1 C2 C35 -51.5(6) no . . . 2_756 C2 Rh1 P1 C5 -169.7(4) no . . . . C2 Rh1 P1 C7 -56.6(4) no . . . . C2 Rh1 P1 C18 68.0(4) no . . . . P2 Rh1 C1 C2 107.2(3) no . . . . P2 Rh1 C1 C2 26.9(6) no . . . 2_756 P2 Rh1 C1 C9 -126.9(6) no . . . . C1 Rh1 P2 C6 118.3(3) no . . . . C1 Rh1 P2 C8 11.8(3) no . . . . C1 Rh1 P2 C13 -125.3(3) no . . . . P2 Rh1 C2 C1 -78.6(3) no . . . . P2 Rh1 C2 C1 4.4(6) no . . . 2_756 P2 Rh1 C2 C35 153.5(5) no . . . 2_756 C2 Rh1 P2 C6 158.1(3) no . . . . C2 Rh1 P2 C8 51.7(4) no . . . . C2 Rh1 P2 C13 -85.4(4) no . . . . C1 Rh1 C2 C1 83.0(7) no . . . 2_756 C1 Rh1 C2 C35 -127.9(8) no . . . 2_756 C2 Rh1 C1 C2 -80.3(7) no . . . 2_756 C2 Rh1 C1 C9 125.9(9) no . . . . Rh1 P1 C5 C10 -170.0(6) no . . . . Rh1 P1 C5 C44 13.8(8) no . . . . Rh1 P1 C7 C9 9.5(7) no . . . . Rh1 P1 C7 C23 -162.9(7) no . . . 2_656 Rh1 P1 C18 C30 -118.4(6) no . . . . Rh1 P1 C18 C39 57.9(7) no . . . . C5 P1 C7 C9 128.2(7) no . . . . C5 P1 C7 C23 -44.2(9) no . . . 2_656 C7 P1 C5 C10 79.0(8) no . . . . C7 P1 C5 C44 -97.2(7) no . . . . C5 P1 C18 C30 113.5(7) no . . . . C5 P1 C18 C39 -70.2(7) no . . . . C18 P1 C5 C10 -34.2(8) no . . . . C18 P1 C5 C44 149.6(7) no . . . . C7 P1 C18 C30 3.1(9) no . . . . C7 P1 C18 C39 179.4(6) no . . . . C18 P1 C7 C9 -125.4(7) no . . . . C18 P1 C7 C23 62.3(9) no . . . 2_656 Rh1 P2 C6 C29 -65.7(8) no . . . . Rh1 P2 C6 C32 113.5(8) no . . . . Rh1 P2 C8 C11 145.7(5) no . . . . Rh1 P2 C8 C35 -25.0(9) no . . . . Rh1 P2 C13 C21 -38.4(8) no . . . . Rh1 P2 C13 C24 141.8(6) no . . . . C6 P2 C8 C11 38.1(8) no . . . . C6 P2 C8 C35 -132.6(7) no . . . . C8 P2 C6 C29 53.4(8) no . . . . C8 P2 C6 C32 -127.4(8) no . . . . C6 P2 C13 C21 76.8(8) no . . . . C6 P2 C13 C24 -102.9(8) no . . . . C13 P2 C6 C29 162.8(8) no . . . . C13 P2 C6 C32 -18.0(10) no . . . . C8 P2 C13 C21 -178.9(7) no . . . . C8 P2 C13 C24 1.4(9) no . . . . C13 P2 C8 C11 -69.5(8) no . . . . C13 P2 C8 C35 119.8(7) no . . . . Rh1 C1 C2 C1 -112.9(4) no . . . 2_756 Rh1 C1 C2 C35 110.2(8) no . . . 2_756 Rh1 C1 C2 Rh1 136.1(5) no . . 2_756 2_756 Rh1 C1 C2 C1 66.2(6) no . . 2_756 2_756 Rh1 C1 C2 C35 -76.6(9) no . . 2_756 . Rh1 C1 C9 C7 -26.0(11) no . . . . Rh1 C1 C9 C37 154.7(6) no . . . . C2 C1 C2 Rh1 69.9(7) no . . 2_756 2_756 C2 C1 C2 C35 -142.8(7) no . . 2_756 . C2 C1 C2 Rh1 112.9(5) no 2_756 . . . C2 C1 C2 C1 0(5652964) no 2_756 . . 2_756 C2 C1 C2 C35 -136.9(8) no 2_756 . . 2_756 C2 C1 C9 C7 55.4(12) no . . . . C2 C1 C9 C37 -123.9(10) no . . . . C9 C1 C2 Rh1 -104.1(9) no . . . . C9 C1 C2 C1 143.1(8) no . . . 2_756 C9 C1 C2 C35 6.1(14) no . . . 2_756 C2 C1 C9 C7 -174.4(8) no 2_756 . . . C2 C1 C9 C37 6.4(14) no 2_756 . . . C9 C1 C2 Rh1 -74.6(12) no . . 2_756 2_756 C9 C1 C2 C1 -144.5(9) no . . 2_756 2_756 C9 C1 C2 C35 72.7(10) no . . 2_756 . Rh1 C2 C35 C8 146.4(6) no . . 2_756 2_756 Rh1 C2 C35 C20 -35.0(11) no . . 2_756 2_756 C1 C2 C35 C8 58.0(12) no . . 2_756 2_756 C1 C2 C35 C20 -123.5(9) no . . 2_756 2_756 C1 C2 C35 C8 -68.0(10) no 2_756 . 2_756 2_756 C1 C2 C35 C20 110.6(9) no 2_756 . 2_756 2_756 C28 C4 C47 C3 -8(4) no . . . . C47 C4 C28 C16 5(3) no . . . . P1 C5 C10 C38 -178.3(7) no . . . . P1 C5 C44 C27 177.7(7) no . . . . C10 C5 C44 C27 1.4(16) no . . . . C44 C5 C10 C38 -2.1(16) no . . . . P2 C6 C29 C40 177.5(8) no . . . . P2 C6 C32 C41 -179.0(8) no . . . . C29 C6 C32 C41 0.2(17) no . . . . C32 C6 C29 C40 -1.8(18) no . . . . P1 C7 C9 C1 9.2(12) no . . . . P1 C7 C9 C37 -171.5(6) no . . . . P1 C7 C23 C14 170.9(7) no . . 2_656 2_656 C9 C7 C23 C14 -1.1(15) no . . 2_656 2_656 C23 C7 C9 C1 -178.0(8) no 2_656 . . . C23 C7 C9 C37 1.3(14) no 2_656 . . . P2 C8 C11 C22 -171.8(6) no . . . . P2 C8 C35 C2 -6.8(12) no . . . 2_756 P2 C8 C35 C20 171.8(6) no . . . . C11 C8 C35 C2 -177.5(8) no . . . 2_756 C11 C8 C35 C20 1.1(13) no . . . . C35 C8 C11 C22 -1.2(14) no . . . . C1 C9 C37 C15 179.7(8) no . . . . C7 C9 C37 C15 0.4(14) no . . . . C5 C10 C38 C43 1.3(17) no . . . . C8 C11 C22 C17 1.1(15) no . . . . P2 C13 C21 C33 -179.1(7) no . . . . P2 C13 C24 C31 -179.6(7) no . . . . C21 C13 C24 C31 0.6(15) no . . . . C24 C13 C21 C33 0.7(15) no . . . . C15 C14 C23 C7 0.7(16) no 2_656 . . 2_656 C23 C14 C15 C37 -2.4(16) no . . 2_656 2_656 C14 C15 C37 C9 -2.2(16) no 2_656 . . . C42 C16 C28 C4 13(2) no . . . . C20 C17 C22 C11 -0.9(15) no . . . . C22 C17 C20 C35 0.9(15) no . . . . P1 C18 C30 C19 176.7(6) no . . . . P1 C18 C39 C26 -176.7(7) no . . . . C30 C18 C39 C26 -0.3(15) no . . . . C39 C18 C30 C19 0.5(14) no . . . . C25 C19 C30 C18 -1.6(16) no . . . . C30 C19 C25 C26 2.4(17) no . . . . C17 C20 C35 C2 177.6(8) no . . . 2_756 C17 C20 C35 C8 -0.9(13) no . . . . C13 C21 C33 C36 -1.0(16) no . . . . C13 C24 C31 C36 -1.6(16) no . . . . C19 C25 C26 C39 -2.1(16) no . . . . C25 C26 C39 C18 1.1(16) no . . . . C43 C27 C44 C5 0.2(18) no . . . . C44 C27 C43 C38 -1.1(18) no . . . . C6 C29 C40 C34 1(2) no . . . . C24 C31 C36 C33 1.3(17) no . . . . C6 C32 C41 C34 2(2) no . . . . C21 C33 C36 C31 -0.0(17) no . . . . C40 C34 C41 C32 -2(2) no . . . . C41 C34 C40 C29 0(2) no . . . . C10 C38 C43 C27 0.4(18) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Rh1 C20 3.371(13) no . 2_756 Rh1 C44 3.566(12) no . . Cl1 C21 3.576(11) no . . Cl1 C44 3.511(13) no . . P1 C20 3.532(12) no . 2_756 P1 C35 3.353(10) no . 2_756 P2 C1 3.307(9) no . 2_756 P2 C2 3.048(7) no . 2_756 P2 C9 3.490(10) no . 2_756 C1 C8 3.310(13) no . . C1 C8 3.343(15) no . 2_756 C1 C9 3.504(13) no . 2_756 C2 C7 3.301(14) no . . C2 C35 3.448(16) no . . C2 C37 3.145(13) no . 2_756 C3 C16 2.58(3) no . . C3 C28 2.99(4) no . . C3 C42 1.87(4) no . . C4 C42 2.79(4) no . . C5 C23 3.334(11) no . 2_656 C5 C39 3.300(19) no . . C5 C43 2.781(15) no . . C6 C11 3.059(15) no . . C6 C21 3.506(17) no . . C6 C34 2.794(17) no . . C7 C10 3.591(14) no . . C7 C15 2.789(15) no . . C7 C30 3.230(18) no . . C8 C17 2.788(16) no . . C8 C24 3.142(14) no . . C8 C29 3.146(15) no . . C9 C13 3.537(12) no . 2_756 C9 C14 2.795(13) no . 2_656 C9 C35 3.529(12) no . . C9 C35 3.401(16) no . 2_756 C10 C18 3.055(16) no . . C10 C23 3.526(14) no . 2_656 C10 C27 2.768(17) no . . C10 C39 3.489(19) no . . C11 C13 3.507(17) no . . C11 C20 2.764(11) no . . C11 C24 3.379(16) no . . C11 C29 3.252(16) no . . C13 C15 3.568(17) no . 2_756 C13 C32 3.130(17) no . . C13 C36 2.787(14) no . . C13 C37 3.261(15) no . 2_756 C14 C14 3.515(16) no . 2_656 C15 C21 3.500(15) no . 2_756 C15 C33 3.598(14) no . 2_756 C16 C47 2.79(3) no . . C17 C18 3.548(16) no . 2_756 C17 C19 3.595(15) no . 2_756 C17 C25 3.549(15) no . 2_756 C17 C26 3.533(15) no . 2_756 C17 C30 3.580(15) no . 2_756 C17 C39 3.520(15) no . 2_756 C18 C20 3.138(14) no . 2_756 C18 C23 3.558(17) no . 2_656 C18 C25 2.777(19) no . . C18 C35 3.460(13) no . 2_756 C19 C22 3.590(16) no . 2_756 C19 C39 2.769(13) no . . C20 C30 3.561(13) no . 2_756 C20 C39 3.296(14) no . 2_756 C21 C31 2.771(17) no . . C21 C32 3.341(19) no . . C21 C37 3.435(13) no . 2_756 C22 C35 2.825(17) no . . C23 C30 3.464(19) no . 2_656 C23 C37 2.788(15) no . 2_656 C24 C33 2.747(17) no . . C26 C30 2.776(16) no . . C29 C41 2.738(14) no . . C29 C44 3.454(18) no . . C32 C40 2.734(19) no . . C38 C44 2.760(16) no . . C40 C44 3.574(19) no . . C42 C47 2.56(3) no . . Cl1 C26 3.523(14) no . 2_766 Cl1 C34 3.531(10) no . 2_765 Cl1 C41 3.482(13) no . 2_765 C14 C31 3.547(16) no . 1_455 C16 C17 3.448(17) no . . C17 C16 3.448(17) no . . C23 C28 3.591(15) no . . C25 C43 3.577(16) no . 2_666 C26 Cl1 3.523(14) no . 2_766 C28 C23 3.591(15) no . . C31 C14 3.547(16) no . 1_655 C34 Cl1 3.531(10) no . 2_765 C38 C42 3.51(3) no . 1_565 C41 Cl1 3.482(13) no . 2_765 C41 C41 3.48(3) no . 2_765 C42 C38 3.51(3) no . 1_545 C42 C43 3.53(4) no . 1_545 C43 C25 3.577(16) no . 2_666 C43 C42 3.53(4) no . 1_565 Rh1 H20 2.9618 no . 2_756 Rh1 H29 3.4164 no . . Rh1 H37 3.2091 no . 2_756 Rh1 H44 2.9807 no . . Cl1 H20 3.3047 no . 2_756 Cl1 H21 2.7089 no . . Cl1 H39 2.9622 no . . Cl1 H44 3.0512 no . . P1 H10 2.9163 no . . P1 H20 3.4043 no . 2_756 P1 H23 2.9910 no . 2_656 P1 H30 2.9582 no . . P1 H39 2.7984 no . . P1 H44 2.8754 no . . P2 H11 2.8974 no . . P2 H21 2.8496 no . . P2 H24 2.9328 no . . P2 H29 2.8304 no . . P2 H32 2.9566 no . . P2 H37 3.5446 no . 2_756 C1 H37 2.6644 no . . C2 H20 2.6812 no . 2_756 C2 H37 2.8074 no . 2_756 C3 H1 3.4524 no . . C3 H4 3.1019 no . . C3 H42 2.5330 no . . C4 H1 3.2110 no . . C4 H3 3.2035 no . . C5 H23 3.1174 no . 2_656 C5 H27 3.2616 no . . C5 H38 3.2608 no . . C5 H39 3.1212 no . . C6 H11 2.7404 no . . C6 H21 3.4150 no . . C6 H40 3.2416 no . . C6 H41 3.2489 no . . C6 H44 3.0329 no . . C7 H10 3.5401 no . . C7 H14 3.2735 no . 2_656 C7 H30 2.7838 no . . C7 H37 3.2676 no . . C8 H20 3.2631 no . . C8 H22 3.2890 no . . C8 H24 2.6590 no . . C8 H29 2.8490 no . . C9 H15 3.2780 no . . C9 H23 3.2977 no . 2_656 C10 H15 3.2271 no . 2_656 C10 H23 2.9436 no . 2_656 C10 H39 3.5113 no . . C10 H43 3.2583 no . . C10 H44 3.2538 no . . C11 H17 3.2522 no . . C11 H24 2.7203 no . . C11 H29 3.1106 no . . C13 H11 3.3076 no . . C13 H31 3.2848 no . . C13 H32 2.6800 no . . C13 H33 3.2612 no . . C13 H37 3.3848 no . 2_756 C14 H14 3.5221 no . 2_656 C14 H37 3.2529 no . 2_656 C15 H23 3.2728 no . 2_656 C16 H3 3.4245 no . . C16 H4 3.2525 no . . C17 H11 3.2467 no . . C18 H10 2.6616 no . . C18 H19 3.2621 no . . C18 H20 3.1741 no . 2_756 C18 H23 3.3578 no . 2_656 C18 H26 3.2636 no . . C19 H26 3.2548 no . . C20 H22 3.2662 no . . C20 H37 3.1452 no . . C20 H39 3.5278 no . 2_756 C21 H15 3.4773 no . 2_756 C21 H24 3.2485 no . . C21 H32 2.6256 no . . C21 H36 3.2511 no . . C21 H37 3.3324 no . 2_756 C22 H20 3.2543 no . . C23 H10 3.3169 no . 2_656 C23 H14 3.4889 no . 2_656 C23 H15 3.2719 no . 2_656 C23 H30 2.8155 no . 2_656 C24 H11 3.1673 no . . C24 H21 3.2502 no . . C24 H30 3.1281 no . 2_756 C24 H32 3.5442 no . . C24 H36 3.2489 no . . C25 H17 3.3398 no . 2_756 C25 H30 3.2607 no . . C25 H39 3.2523 no . . C26 H17 3.2059 no . 2_756 C26 H19 3.2551 no . . C27 H15 3.3640 no . 2_656 C27 H38 3.2460 no . . C27 H40 3.5979 no . . C28 H42 3.3813 no . . C28 H47 3.3345 no . . C29 H11 3.0951 no . . C29 H32 3.2329 no . . C29 H34 3.2641 no . . C29 H44 2.6078 no . . C30 H10 3.1033 no . . C30 H23 3.1965 no . 2_656 C30 H24 3.1379 no . 2_756 C30 H25 3.2611 no . . C30 H39 3.2641 no . . C31 H33 3.2289 no . . C32 H11 3.3513 no . . C32 H21 3.2392 no . . C32 H29 3.2362 no . . C32 H34 3.2606 no . . C33 H15 3.3565 no . 2_756 C33 H31 3.2347 no . . C33 H32 3.4498 no . . C34 H27 3.3434 no . . C34 H29 3.2529 no . . C34 H32 3.2547 no . . C34 H44 3.5970 no . . C35 H11 3.2948 no . . C35 H17 3.2878 no . . C35 H29 3.4834 no . . C35 H37 3.2038 no . . C36 H21 3.2505 no . . C36 H24 3.2411 no . . C37 H14 3.2541 no . 2_656 C38 H15 2.8674 no . 2_656 C38 H27 3.2437 no . . C39 H10 3.2092 no . . C39 H17 3.4594 no . 2_756 C39 H20 3.0520 no . 2_756 C39 H25 3.2513 no . . C39 H30 3.2667 no . . C40 H27 3.1585 no . . C40 H41 3.2128 no . . C40 H44 2.9280 no . . C41 H40 3.2153 no . . C42 H3 2.5237 no . . C42 H28 3.3628 no . . C42 H47 3.4699 no . . C43 H10 3.2534 no . . C43 H15 2.9505 no . 2_656 C43 H44 3.2561 no . . C44 H10 3.2572 no . . C44 H29 3.4892 no . . C44 H43 3.2557 no . . C47 H28 3.4078 no . . C47 H42 3.4041 no . . H1 H28 2.5464 no . . H1 H42 2.1810 no . . H3 H42 2.9375 no . . H3 H47 2.1187 no . . H4 H28 2.3207 no . . H4 H47 2.2950 no . . H10 H23 2.5916 no . 2_656 H10 H30 3.3228 no . . H10 H38 2.3430 no . . H10 H39 3.4821 no . . H11 H22 2.3474 no . . H11 H24 2.6450 no . . H11 H29 3.2320 no . . H14 H15 2.3312 no . 2_656 H14 H23 2.3429 no . . H15 H23 3.5482 no . . H15 H33 3.5750 no . 2_756 H15 H37 2.3332 no . . H15 H38 3.1508 no . 2_656 H15 H43 3.2839 no . 2_656 H17 H20 2.3365 no . . H17 H22 2.3255 no . . H17 H26 3.4703 no . 2_756 H19 H25 2.3303 no . . H19 H30 2.3413 no . . H20 H37 2.7415 no . . H20 H39 3.0315 no . 2_756 H21 H32 2.6058 no . . H21 H33 2.3252 no . . H21 H37 3.2527 no . 2_756 H23 H30 2.6454 no . 2_656 H24 H30 2.4085 no . 2_756 H24 H31 2.3502 no . . H25 H26 2.3364 no . . H26 H39 2.3252 no . . H27 H34 3.4020 no . . H27 H40 3.0812 no . . H27 H43 2.3463 no . . H27 H44 2.3210 no . . H29 H40 2.3243 no . . H29 H44 2.7285 no . . H30 H31 3.4372 no . 2_756 H31 H36 2.3147 no . . H32 H41 2.3071 no . . H33 H36 2.3165 no . . H34 H40 2.3191 no . . H34 H41 2.3408 no . . H38 H43 2.3137 no . . H40 H44 3.2072 no . . Cl1 H17 3.3147 no . 1_565 Cl1 H25 3.5369 no . 2_766 Cl1 H26 2.9221 no . 2_766 Cl1 H34 2.9295 no . 2_765 Cl1 H41 2.8040 no . 2_765 C3 H11 3.4218 no . 2_755 C3 H19 3.5165 no . 2_656 C3 H32 3.4948 no . 2_755 C3 H43 3.5105 no . 1_545 C4 H14 3.1928 no . . C4 H23 3.0723 no . . C4 H29 3.1624 no . . C4 H31 3.4153 no . 1_455 C4 H40 3.2062 no . . C5 H42 3.1303 no . 1_565 C9 H28 3.2206 no . . C10 H1 3.4445 no . 2_656 C10 H38 3.3367 no . 2_666 C10 H42 3.1016 no . 1_565 C11 H47 3.4569 no . 2_755 C13 H3 3.5256 no . 2_755 C14 H4 3.5191 no . . C14 H28 3.5153 no . . C15 H28 3.2373 no . . C16 H10 3.2262 no . 2_656 C16 H17 3.3101 no . . C16 H23 3.3509 no . . C16 H38 3.4834 no . 2_656 C17 H1 3.5405 no . . C18 H38 3.5700 no . 2_666 C19 H3 3.5483 no . 2_656 C19 H31 3.5728 no . 1_456 C19 H36 3.4642 no . 1_456 C19 H38 3.5628 no . 2_666 C19 H43 3.1548 no . 2_666 C20 H1 3.5232 no . . C20 H28 3.5230 no . . C21 H25 3.3301 no . 2_766 C22 H34 3.5186 no . 2_755 C24 H3 3.1535 no . 2_755 C24 H47 3.2570 no . 2_755 C25 H21 3.5020 no . 2_766 C25 H33 3.5634 no . 2_766 C25 H34 3.3082 no . 1_556 C25 H36 3.5325 no . 1_456 C25 H38 3.1648 no . 2_666 C25 H43 2.8490 no . 2_666 C26 H1 3.5085 no . 1_565 C26 H38 2.9131 no . 2_666 C26 H43 3.5346 no . 2_666 C27 H32 3.4411 no . 2_765 C27 H41 3.2591 no . 2_765 C27 H42 3.1644 no . 1_565 C28 H14 3.1552 no . . C28 H23 2.8711 no . . C28 H29 3.0770 no . . C28 H37 3.5772 no . . C29 H4 3.0850 no . . C29 H28 3.5443 no . . C31 H3 3.1941 no . 2_755 C31 H19 2.9834 no . 1_654 C31 H47 3.5164 no . 2_755 C32 H3 3.4148 no . 2_755 C32 H27 3.5428 no . 2_765 C32 H41 3.4750 no . 2_765 C33 H25 3.3468 no . 2_766 C33 H33 3.0805 no . 2_865 C33 H43 3.3340 no . 1_655 C34 H17 3.4938 no . 2_755 C34 H22 2.8149 no . 2_755 C35 H28 3.5581 no . . C36 H3 3.5493 no . 2_755 C36 H19 3.0754 no . 1_654 C36 H33 3.3046 no . 2_865 C36 H40 3.4518 no . 1_655 C37 H28 2.8554 no . . C38 H1 3.2730 no . 2_656 C38 H10 3.3718 no . 2_666 C38 H42 3.0781 no . 1_565 C39 H1 3.5068 no . 1_565 C39 H38 3.1443 no . 2_666 C40 H4 2.9122 no . . C40 H22 2.8468 no . 2_755 C40 H36 3.5027 no . 1_455 C41 H22 3.5553 no . 2_755 C41 H41 3.4382 no . 2_765 C42 H10 3.4632 no . 2_656 C42 H17 3.3864 no . . C43 H3 3.2520 no . 1_565 C43 H25 3.5377 no . 2_666 C43 H33 3.2481 no . 1_455 C43 H42 3.1103 no . 1_565 C44 H41 3.1515 no . 2_765 C44 H42 3.1697 no . 1_565 C47 H11 3.0766 no . 2_755 C47 H31 3.2762 no . 1_455 H1 C10 3.4445 no . 2_656 H1 C17 3.5405 no . . H1 C20 3.5232 no . . H1 C26 3.5085 no . 1_545 H1 C38 3.2730 no . 2_656 H1 C39 3.5068 no . 1_545 H1 H10 3.0621 no . 2_656 H1 H15 3.3549 no . . H1 H17 3.3503 no . . H1 H20 3.3253 no . . H1 H23 3.5782 no . . H1 H26 3.1527 no . 1_545 H1 H37 3.1968 no . . H1 H38 2.7364 no . 2_656 H1 H39 3.1610 no . 1_545 H3 C13 3.5256 no . 2_755 H3 C19 3.5483 no . 2_656 H3 C24 3.1535 no . 2_755 H3 C31 3.1941 no . 2_755 H3 C32 3.4148 no . 2_755 H3 C36 3.5493 no . 2_755 H3 C43 3.2520 no . 1_545 H3 H11 3.4863 no . 2_755 H3 H19 3.0728 no . 2_656 H3 H24 3.4115 no . 2_755 H3 H31 3.4966 no . 2_755 H3 H32 2.9454 no . 2_755 H3 H43 2.9286 no . 1_545 H4 C14 3.5191 no . . H4 C29 3.0850 no . . H4 C40 2.9122 no . . H4 H14 2.8477 no . . H4 H23 3.3908 no . . H4 H29 2.6323 no . . H4 H31 2.9841 no . 1_455 H4 H40 2.2785 no . . H10 C16 3.2262 no . 2_656 H10 C38 3.3718 no . 2_666 H10 C42 3.4632 no . 2_656 H10 H1 3.0621 no . 2_656 H10 H38 2.7766 no . 2_666 H11 C3 3.4218 no . 2_755 H11 C47 3.0766 no . 2_755 H11 H3 3.4863 no . 2_755 H11 H47 2.7721 no . 2_755 H14 C4 3.1928 no . . H14 C28 3.1552 no . . H14 H4 2.8477 no . . H14 H28 2.8301 no . . H15 H1 3.3549 no . . H15 H28 3.5119 no . . H17 Cl1 3.3147 no . 1_545 H17 C16 3.3101 no . . H17 C34 3.4938 no . 2_755 H17 C42 3.3864 no . . H17 H1 3.3503 no . . H17 H34 3.1037 no . 2_755 H17 H39 3.2893 no . 1_545 H17 H42 3.2605 no . . H19 C3 3.5165 no . 2_656 H19 C31 2.9834 no . 1_456 H19 C36 3.0754 no . 1_456 H19 H3 3.0728 no . 2_656 H19 H31 2.6294 no . 1_456 H19 H36 2.7851 no . 1_456 H19 H43 3.2093 no . 2_666 H20 H1 3.3253 no . . H20 H26 2.8243 no . 1_545 H21 C25 3.5020 no . 2_766 H21 H25 2.7058 no . 2_766 H21 H26 3.3134 no . 2_766 H21 H34 3.1216 no . 2_765 H22 C34 2.8149 no . 2_755 H22 C40 2.8468 no . 2_755 H22 C41 3.5553 no . 2_755 H22 H34 2.8461 no . 2_755 H22 H40 2.8836 no . 2_755 H23 C4 3.0723 no . . H23 C16 3.3509 no . . H23 C28 2.8711 no . . H23 H1 3.5782 no . . H23 H4 3.3908 no . . H23 H28 3.0439 no . . H24 H3 3.4115 no . 2_755 H24 H47 2.9132 no . 2_755 H25 Cl1 3.5369 no . 2_766 H25 C21 3.3301 no . 2_766 H25 C33 3.3468 no . 2_766 H25 C43 3.5377 no . 2_666 H25 H21 2.7058 no . 2_766 H25 H33 2.7400 no . 2_766 H25 H34 2.7583 no . 1_556 H25 H36 2.9266 no . 1_456 H25 H38 3.5718 no . 2_666 H25 H43 2.7185 no . 2_666 H26 Cl1 2.9221 no . 2_766 H26 H1 3.1527 no . 1_565 H26 H20 2.8243 no . 1_565 H26 H21 3.3134 no . 2_766 H26 H37 3.1205 no . 1_565 H26 H38 3.1622 no . 2_666 H27 C32 3.5428 no . 2_765 H27 H32 2.8246 no . 2_765 H27 H33 3.3387 no . 1_455 H27 H36 3.0807 no . 1_455 H27 H41 3.0943 no . 2_765 H28 C9 3.2206 no . . H28 C14 3.5153 no . . H28 C15 3.2373 no . . H28 C20 3.5230 no . . H28 C29 3.5443 no . . H28 C35 3.5581 no . . H28 C37 2.8554 no . . H28 H14 2.8301 no . . H28 H15 3.5119 no . . H28 H23 3.0439 no . . H28 H29 2.6293 no . . H28 H37 2.9304 no . . H29 C4 3.1624 no . . H29 C28 3.0770 no . . H29 H4 2.6323 no . . H29 H28 2.6293 no . . H31 C4 3.4153 no . 1_655 H31 C19 3.5728 no . 1_654 H31 C47 3.2762 no . 1_655 H31 H3 3.4966 no . 2_755 H31 H4 2.9841 no . 1_655 H31 H19 2.6294 no . 1_654 H31 H40 3.4854 no . 1_655 H31 H47 2.6733 no . 1_655 H31 H47 3.4049 no . 2_755 H32 C3 3.4948 no . 2_755 H32 C27 3.4411 no . 2_765 H32 H3 2.9454 no . 2_755 H32 H27 2.8246 no . 2_765 H32 H34 3.5276 no . 2_765 H33 C25 3.5634 no . 2_766 H33 C33 3.0805 no . 2_865 H33 C36 3.3046 no . 2_865 H33 C43 3.2481 no . 1_655 H33 H25 2.7400 no . 2_766 H33 H27 3.3387 no . 1_655 H33 H33 2.4824 no . 2_865 H33 H36 2.9301 no . 2_865 H33 H43 2.6398 no . 1_655 H34 Cl1 2.9295 no . 2_765 H34 C22 3.5186 no . 2_755 H34 C25 3.3082 no . 1_554 H34 H17 3.1037 no . 2_755 H34 H21 3.1216 no . 2_765 H34 H22 2.8461 no . 2_755 H34 H25 2.7583 no . 1_554 H34 H32 3.5276 no . 2_765 H34 H36 3.4403 no . 1_455 H36 C19 3.4642 no . 1_654 H36 C25 3.5325 no . 1_654 H36 C40 3.5027 no . 1_655 H36 H19 2.7851 no . 1_654 H36 H25 2.9266 no . 1_654 H36 H27 3.0807 no . 1_655 H36 H33 2.9301 no . 2_865 H36 H34 3.4403 no . 1_655 H36 H40 2.7262 no . 1_655 H37 C28 3.5772 no . . H37 H1 3.1968 no . . H37 H26 3.1205 no . 1_545 H37 H28 2.9304 no . . H38 C10 3.3367 no . 2_666 H38 C16 3.4834 no . 2_656 H38 C18 3.5700 no . 2_666 H38 C19 3.5628 no . 2_666 H38 C25 3.1648 no . 2_666 H38 C26 2.9131 no . 2_666 H38 C39 3.1443 no . 2_666 H38 H1 2.7364 no . 2_656 H38 H10 2.7766 no . 2_666 H38 H25 3.5718 no . 2_666 H38 H26 3.1622 no . 2_666 H38 H38 3.5712 no . 2_666 H38 H39 3.5289 no . 2_666 H38 H42 3.5758 no . 1_565 H39 H1 3.1610 no . 1_565 H39 H17 3.2893 no . 1_565 H39 H38 3.5289 no . 2_666 H39 H42 3.0132 no . 1_565 H40 C4 3.2062 no . . H40 C36 3.4518 no . 1_455 H40 H4 2.2785 no . . H40 H22 2.8836 no . 2_755 H40 H31 3.4854 no . 1_455 H40 H36 2.7262 no . 1_455 H41 Cl1 2.8040 no . 2_765 H41 C27 3.2591 no . 2_765 H41 C32 3.4750 no . 2_765 H41 C41 3.4382 no . 2_765 H41 C44 3.1515 no . 2_765 H41 H27 3.0943 no . 2_765 H41 H42 3.0796 no . 2_755 H41 H44 2.8950 no . 2_765 H42 C5 3.1303 no . 1_545 H42 C10 3.1016 no . 1_545 H42 C27 3.1644 no . 1_545 H42 C38 3.0781 no . 1_545 H42 C43 3.1103 no . 1_545 H42 C44 3.1697 no . 1_545 H42 H17 3.2605 no . . H42 H38 3.5758 no . 1_545 H42 H39 3.0132 no . 1_545 H42 H41 3.0796 no . 2_755 H43 C3 3.5105 no . 1_565 H43 C19 3.1548 no . 2_666 H43 C25 2.8490 no . 2_666 H43 C26 3.5346 no . 2_666 H43 C33 3.3340 no . 1_455 H43 H3 2.9286 no . 1_565 H43 H19 3.2093 no . 2_666 H43 H25 2.7185 no . 2_666 H43 H33 2.6398 no . 1_455 H44 H41 2.8950 no . 2_765 H47 C11 3.4569 no . 2_755 H47 C24 3.2570 no . 2_755 H47 C31 3.5164 no . 2_755 H47 H11 2.7721 no . 2_755 H47 H24 2.9132 no . 2_755 H47 H31 2.6733 no . 1_455 H47 H31 3.4049 no . 2_755 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- complex5-PF6.cif' #============================================================================== data_okamoto033 _database_code_depnum_ccdc_archive 'CCDC 887921' #TrackingRef '- complex5-PF6.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C53 H44 F6 O P3 Rh' _chemical_formula_moiety 'C53 H44 F6 O P3 Rh' _chemical_formula_weight 1006.75 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.129(4) _cell_length_b 14.638(5) _cell_length_c 15.649(5) _cell_angle_alpha 98.691(5) _cell_angle_beta 90.116(3) _cell_angle_gamma 112.174(3) _cell_volume 2328.9(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6149 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 143 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.436 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1028.00 _exptl_absorpt_coefficient_mu 0.531 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.805 _exptl_absorpt_correction_T_max 0.899 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 143 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 27643 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The relatively large peaks were originated by the heavy elements in the structure. ; _reflns_number_total 10611 _reflns_number_gt 8631 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0691 _refine_ls_wR_factor_ref 0.2025 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10611 _refine_ls_number_parameters 577 _refine_ls_goodness_of_fit_ref 1.231 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 3.160 _refine_diff_density_min -0.830 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.017 0.010 ; 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) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.64869(3) 0.30360(3) 0.79612(2) 0.02661(13) Uani 1.0 2 d . . . P1 P 0.65503(11) 0.32581(9) 0.65251(7) 0.0244(3) Uani 1.0 2 d . . . P2 P 0.65256(11) 0.31222(8) 0.94515(7) 0.0249(3) Uani 1.0 2 d . . . P3 P 1.03846(13) -0.03379(10) 0.74158(7) 0.0332(3) Uani 1.0 2 d . . . F1 F 1.0378(6) -0.0383(4) 0.6404(2) 0.0845(15) Uani 1.0 2 d . . . F2 F 1.1784(4) 0.0488(4) 0.7556(4) 0.0835(14) Uani 1.0 2 d . . . F3 F 1.0303(4) -0.0325(3) 0.8436(2) 0.0610(10) Uani 1.0 2 d . . . F4 F 0.8959(4) -0.1205(3) 0.7291(3) 0.0739(12) Uani 1.0 2 d . . . F5 F 0.9776(5) 0.0485(3) 0.7497(3) 0.0653(11) Uani 1.0 2 d . . . F6 F 1.0958(4) -0.1193(3) 0.7339(2) 0.0507(8) Uani 1.0 2 d . . . O1 O 0.4358(5) 0.3821(5) 0.8067(3) 0.0741(16) Uani 1.0 2 d . . . C1 C 0.7964(5) 0.2128(4) 0.6511(3) 0.0266(9) Uani 1.0 2 d . . . C2 C 0.7759(5) 0.2279(4) 0.7429(3) 0.0274(9) Uani 1.0 2 d . . . C3 C 0.7746(5) 0.2238(4) 0.8211(3) 0.0261(9) Uani 1.0 2 d . . . C4 C 0.7965(4) 0.2027(3) 0.9057(3) 0.0252(9) Uani 1.0 2 d . . . C5 C 0.5196(6) 0.3546(5) 0.8031(4) 0.0471(14) Uani 1.0 2 d . . . C6 C 0.7586(5) 0.2208(4) 1.0578(3) 0.0335(10) Uani 1.0 2 d . . . C7 C 0.8326(5) 0.1653(4) 1.0708(4) 0.0391(12) Uani 1.0 2 d . . . C8 C 0.8881(5) 0.1292(4) 1.0002(3) 0.0340(10) Uani 1.0 2 d . . . C9 C 0.8706(5) 0.1465(4) 0.9179(3) 0.0307(10) Uani 1.0 2 d . . . C10 C 0.7435(5) 0.2403(4) 0.9755(3) 0.0282(9) Uani 1.0 2 d . . . C11 C 0.8712(5) 0.1587(4) 0.6193(3) 0.0327(10) Uani 1.0 2 d . . . C12 C 0.8796(5) 0.1399(4) 0.5299(3) 0.0356(11) Uani 1.0 2 d . . . C13 C 0.8145(5) 0.1745(4) 0.4732(3) 0.0369(11) Uani 1.0 2 d . . . C14 C 0.7421(5) 0.2288(4) 0.5062(3) 0.0322(10) Uani 1.0 2 d . . . C15 C 0.7356(5) 0.2504(4) 0.5962(3) 0.0289(9) Uani 1.0 2 d . . . C16 C 0.5001(5) 0.2908(4) 0.5923(3) 0.0334(10) Uani 1.0 2 d . . . C17 C 0.3957(6) 0.2070(4) 0.6109(4) 0.0476(13) Uani 1.0 2 d . . . C18 C 0.2774(6) 0.1734(5) 0.5619(5) 0.0597(17) Uani 1.0 2 d . . . C19 C 0.2611(6) 0.2231(6) 0.4985(4) 0.0631(18) Uani 1.0 2 d . . . C20 C 0.3626(6) 0.3082(6) 0.4817(4) 0.065(2) Uani 1.0 2 d . . . C21 C 0.4828(6) 0.3428(5) 0.5286(4) 0.0481(14) Uani 1.0 2 d . . . C22 C 0.7517(5) 0.4545(4) 0.6406(3) 0.0320(10) Uani 1.0 2 d . . . C23 C 0.8147(5) 0.4786(4) 0.5658(3) 0.0378(11) Uani 1.0 2 d . . . C24 C 0.8892(6) 0.5769(5) 0.5584(4) 0.0448(13) Uani 1.0 2 d . . . C25 C 0.9000(6) 0.6528(5) 0.6266(4) 0.0479(14) Uani 1.0 2 d . . . C26 C 0.8381(6) 0.6304(4) 0.7010(4) 0.0468(13) Uani 1.0 2 d . . . C27 C 0.7664(6) 0.5312(4) 0.7087(4) 0.0425(12) Uani 1.0 2 d . . . C28 C 0.4975(5) 0.2665(4) 0.9941(3) 0.0289(9) Uani 1.0 2 d . . . C29 C 0.3915(5) 0.1911(4) 0.9453(3) 0.0341(10) Uani 1.0 2 d . . . C30 C 0.2736(6) 0.1506(4) 0.9836(4) 0.0448(13) Uani 1.0 2 d . . . C31 C 0.2627(6) 0.1852(5) 1.0687(4) 0.0496(14) Uani 1.0 2 d . . . C32 C 0.3663(6) 0.2591(5) 1.1175(4) 0.0517(15) Uani 1.0 2 d . . . C33 C 0.4843(5) 0.2999(4) 1.0805(3) 0.0389(12) Uani 1.0 2 d . . . C34 C 0.7362(5) 0.4387(4) 1.0014(3) 0.0334(10) Uani 1.0 2 d . . . C35 C 0.8502(6) 0.4676(5) 1.0526(4) 0.0448(13) Uani 1.0 2 d . . . C36 C 0.9107(6) 0.5666(5) 1.0939(5) 0.0591(17) Uani 1.0 2 d . . . C37 C 0.8582(7) 0.6351(5) 1.0859(5) 0.0605(18) Uani 1.0 2 d . . . C38 C 0.7419(7) 0.6064(4) 1.0368(5) 0.0566(16) Uani 1.0 2 d . . . C39 C 0.6827(6) 0.5087(4) 0.9931(4) 0.0492(14) Uani 1.0 2 d . . . C40 C 0.5246(10) -0.0231(7) 0.8949(9) 0.115(4) Uani 1.0 2 d . . . C41 C 0.5375(8) -0.0283(5) 0.8084(7) 0.087(3) Uani 1.0 2 d . . . C42 C 0.4504(8) -0.0099(7) 0.7531(12) 0.142(7) Uani 1.0 2 d . . . C43 C 0.465(2) -0.0159(9) 0.659(3) 0.36(3) Uani 1.0 2 d . . . C44 C 0.5513(10) -0.0351(7) 0.6358(10) 0.128(6) Uani 1.0 2 d . . . C45 C 0.6397(7) -0.0544(5) 0.6821(7) 0.075(3) Uani 1.0 2 d . . . C46 C 0.6361(7) -0.0516(5) 0.7677(6) 0.0639(19) Uani 1.0 2 d . . . C47 C 0.1616(11) -0.6124(6) 0.6745(5) 0.098(4) Uani 1.0 2 d . . . C48 C 0.2236(7) -0.4999(5) 0.6843(4) 0.0537(16) Uani 1.0 2 d . . . C49 C 0.3572(8) -0.4509(7) 0.6787(4) 0.072(3) Uani 1.0 2 d . . . C50 C 0.4146(8) -0.3474(7) 0.6894(5) 0.076(3) Uani 1.0 2 d . . . C51 C 0.3390(9) -0.2919(5) 0.7049(4) 0.066(2) Uani 1.0 2 d . . . C52 C 0.2116(8) -0.3382(6) 0.7089(4) 0.0645(19) Uani 1.0 2 d . . . C53 C 0.1535(6) -0.4417(6) 0.7002(4) 0.0552(16) Uani 1.0 2 d . . . H3 H 0.9391 0.0917 1.0092 0.0408 Uiso 1.0 2 calc R . . H19 H 0.7189 0.2450 1.1048 0.0401 Uiso 1.0 2 calc R . . H21 H 0.5562 0.3508 1.1142 0.0467 Uiso 1.0 2 calc R . . H23 H 0.9152 0.1353 0.6576 0.0392 Uiso 1.0 2 calc R . . H24 H 0.9081 0.1209 0.8704 0.0368 Uiso 1.0 2 calc R . . H25 H 0.2010 0.0994 0.9507 0.0538 Uiso 1.0 2 calc R . . H26 H 0.8203 0.1606 0.4124 0.0442 Uiso 1.0 2 calc R . . H27 H 0.6968 0.2515 0.4682 0.0386 Uiso 1.0 2 calc R . . H28 H 0.9325 0.5923 0.5070 0.0537 Uiso 1.0 2 calc R . . H29 H 0.9300 0.1032 0.5070 0.0427 Uiso 1.0 2 calc R . . H31 H 0.3996 0.1673 0.8865 0.0409 Uiso 1.0 2 calc R . . H33 H 0.7271 0.5159 0.7613 0.0509 Uiso 1.0 2 calc R . . H36 H 0.8067 0.4268 0.5189 0.0453 Uiso 1.0 2 calc R . . H38 H 0.4053 0.1734 0.6563 0.0571 Uiso 1.0 2 calc R . . H39 H 0.8871 0.4202 1.0596 0.0537 Uiso 1.0 2 calc R . . H40 H 0.8452 0.1521 1.1270 0.0469 Uiso 1.0 2 calc R . . H41 H 0.5520 0.4011 0.5172 0.0577 Uiso 1.0 2 calc R . . H42 H 0.1823 0.1574 1.0942 0.0595 Uiso 1.0 2 calc R . . H42A H 0.3814 0.0065 0.7772 0.1703 Uiso 1.0 2 calc R . . H43 H 0.9503 0.7204 0.6217 0.0574 Uiso 1.0 2 calc R . . H44 H 0.6054 0.4899 0.9573 0.0590 Uiso 1.0 2 calc R . . H45 H 0.1591 -0.2998 0.7179 0.0774 Uiso 1.0 2 calc R . . H46 H 0.2076 0.1153 0.5729 0.0716 Uiso 1.0 2 calc R . . H47 H 0.5059 -0.3151 0.6860 0.0913 Uiso 1.0 2 calc R . . H48 H 0.8442 0.6825 0.7472 0.0562 Uiso 1.0 2 calc R . . H49 H 0.6984 -0.0650 0.7998 0.0767 Uiso 1.0 2 calc R . . H50 H 0.3502 0.3430 0.4380 0.0780 Uiso 1.0 2 calc R . . H51 H 0.9008 0.7024 1.1137 0.0726 Uiso 1.0 2 calc R . . H52 H 0.3573 0.2823 1.1763 0.0621 Uiso 1.0 2 calc R . . H53 H 0.1801 0.1996 0.4658 0.0757 Uiso 1.0 2 calc R . . H54 H 0.7029 0.6534 1.0331 0.0679 Uiso 1.0 2 calc R . . H55 H 0.4078 -0.0047 0.6204 0.4335 Uiso 1.0 2 calc R . . H56 H 0.0624 -0.4724 0.7054 0.0662 Uiso 1.0 2 calc R . . H57 H 0.3775 -0.2210 0.7127 0.0792 Uiso 1.0 2 calc R . . H58 H 0.9896 0.5862 1.1282 0.0709 Uiso 1.0 2 calc R . . H59A H 0.6032 0.0286 0.9259 0.1380 Uiso 1.0 2 calc R . . H59B H 0.5123 -0.0878 0.9114 0.1380 Uiso 1.0 2 calc R . . H59C H 0.4491 -0.0063 0.9098 0.1380 Uiso 1.0 2 calc R . . H60 H 0.4097 -0.4890 0.6674 0.0861 Uiso 1.0 2 calc R . . H62 H 0.7058 -0.0704 0.6529 0.0900 Uiso 1.0 2 calc R . . H63A H 0.0962 -0.6383 0.6256 0.1175 Uiso 1.0 2 calc R . . H63B H 0.1199 -0.6316 0.7277 0.1175 Uiso 1.0 2 calc R . . H63C H 0.2285 -0.6404 0.6638 0.1175 Uiso 1.0 2 calc R . . H66 H 0.5629 -0.0380 0.5754 0.1538 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.0332(3) 0.0338(2) 0.01961(19) 0.01899(16) 0.00622(13) 0.00795(14) P1 0.0281(6) 0.0307(6) 0.0183(5) 0.0139(5) 0.0048(4) 0.0085(4) P2 0.0305(6) 0.0294(6) 0.0181(5) 0.0147(5) 0.0045(4) 0.0048(4) P3 0.0426(7) 0.0426(7) 0.0234(6) 0.0266(6) 0.0038(5) 0.0052(5) F1 0.154(5) 0.108(4) 0.0271(17) 0.088(4) 0.018(3) 0.014(2) F2 0.046(3) 0.067(3) 0.125(4) 0.0093(19) 0.016(3) 0.008(3) F3 0.097(3) 0.070(3) 0.0294(16) 0.045(3) 0.0072(17) 0.0113(16) F4 0.048(3) 0.069(3) 0.098(4) 0.0215(19) -0.006(2) -0.000(3) F5 0.108(4) 0.071(3) 0.047(2) 0.068(3) 0.009(2) 0.0093(18) F6 0.070(3) 0.053(2) 0.0465(18) 0.0424(18) 0.0037(16) 0.0069(15) O1 0.094(4) 0.134(5) 0.047(3) 0.096(4) 0.026(3) 0.031(3) C1 0.030(3) 0.028(3) 0.022(2) 0.0112(18) 0.0043(16) 0.0039(16) C2 0.033(3) 0.027(3) 0.027(2) 0.0171(18) 0.0004(17) 0.0034(17) C3 0.030(3) 0.027(2) 0.027(2) 0.0168(18) 0.0027(17) 0.0039(17) C4 0.028(3) 0.0202(19) 0.027(2) 0.0086(16) -0.0005(16) 0.0028(16) C5 0.068(4) 0.065(4) 0.028(3) 0.043(4) 0.015(3) 0.017(3) C6 0.040(3) 0.037(3) 0.026(3) 0.017(2) 0.0063(19) 0.0076(19) C7 0.045(3) 0.044(3) 0.034(3) 0.019(3) -0.005(2) 0.015(3) C8 0.035(3) 0.034(3) 0.036(3) 0.015(2) -0.0021(19) 0.012(2) C9 0.028(3) 0.029(3) 0.035(3) 0.0119(18) -0.0011(18) 0.0034(19) C10 0.031(3) 0.027(3) 0.024(2) 0.0071(18) 0.0012(17) 0.0052(17) C11 0.035(3) 0.035(3) 0.031(3) 0.017(2) 0.0063(19) 0.0028(19) C12 0.034(3) 0.036(3) 0.033(3) 0.011(2) 0.0094(19) 0.002(2) C13 0.038(3) 0.043(3) 0.024(3) 0.011(3) 0.0053(19) 0.002(2) C14 0.041(3) 0.034(3) 0.023(2) 0.014(2) 0.0060(18) 0.0069(18) C15 0.030(3) 0.033(3) 0.025(2) 0.0135(19) 0.0051(17) 0.0059(18) C16 0.032(3) 0.042(3) 0.027(3) 0.015(2) 0.0039(18) 0.0073(19) C17 0.041(3) 0.040(3) 0.060(4) 0.012(3) 0.001(3) 0.014(3) C18 0.036(3) 0.056(4) 0.073(5) 0.003(3) -0.003(3) 0.008(4) C19 0.035(3) 0.094(6) 0.052(4) 0.016(4) -0.008(3) 0.010(4) C20 0.044(4) 0.111(6) 0.051(4) 0.033(4) 0.007(3) 0.041(4) C21 0.035(3) 0.075(4) 0.039(3) 0.020(3) -0.001(3) 0.027(3) C22 0.031(3) 0.037(3) 0.032(3) 0.016(2) 0.0023(18) 0.0088(19) C23 0.044(3) 0.037(3) 0.030(3) 0.012(3) 0.004(2) 0.008(2) C24 0.045(3) 0.047(3) 0.043(3) 0.015(3) 0.006(3) 0.017(3) C25 0.041(3) 0.036(3) 0.067(4) 0.011(3) 0.005(3) 0.017(3) C26 0.053(4) 0.035(3) 0.051(4) 0.016(3) 0.006(3) 0.003(3) C27 0.050(4) 0.038(3) 0.040(3) 0.018(3) 0.012(3) 0.005(3) C28 0.030(3) 0.032(3) 0.026(2) 0.0139(19) 0.0026(17) 0.0040(18) C29 0.038(3) 0.029(3) 0.036(3) 0.014(2) 0.000(2) 0.0037(19) C30 0.039(3) 0.038(3) 0.053(4) 0.008(3) -0.004(3) 0.011(3) C31 0.037(3) 0.060(4) 0.051(4) 0.014(3) 0.013(3) 0.018(3) C32 0.042(3) 0.078(5) 0.032(3) 0.018(3) 0.011(3) 0.013(3) C33 0.033(3) 0.055(4) 0.026(3) 0.014(3) 0.0061(19) 0.006(2) C34 0.041(3) 0.028(3) 0.030(3) 0.011(2) 0.0114(19) 0.0036(18) C35 0.041(3) 0.043(3) 0.046(3) 0.014(3) 0.002(3) 0.000(3) C36 0.045(4) 0.047(4) 0.063(4) -0.000(3) 0.002(3) -0.010(3) C37 0.063(4) 0.029(3) 0.079(5) 0.008(3) 0.029(4) -0.000(3) C38 0.070(5) 0.027(3) 0.071(4) 0.018(3) 0.019(4) 0.003(3) C39 0.051(4) 0.036(3) 0.062(4) 0.019(3) 0.010(3) 0.007(3) C40 0.074(6) 0.048(5) 0.200(13) 0.005(4) 0.025(8) -0.001(7) C41 0.065(5) 0.033(4) 0.133(8) -0.003(3) 0.020(5) -0.022(5) C42 0.022(4) 0.034(4) 0.35(2) 0.013(3) -0.040(7) -0.034(8) C43 0.210(19) 0.023(5) 0.79(6) 0.002(7) -0.36(3) 0.007(15) C44 0.069(6) 0.048(5) 0.249(15) -0.007(5) -0.074(8) 0.046(7) C45 0.046(4) 0.046(4) 0.125(8) 0.008(3) -0.015(4) 0.018(5) C46 0.042(4) 0.042(4) 0.104(6) 0.015(3) -0.004(4) 0.004(4) C47 0.179(10) 0.047(4) 0.059(5) 0.037(6) -0.017(6) 0.001(4) C48 0.078(5) 0.043(3) 0.033(3) 0.016(3) -0.009(3) 0.003(3) C49 0.081(6) 0.115(7) 0.036(4) 0.059(6) 0.002(3) 0.005(4) C50 0.051(4) 0.102(7) 0.045(4) -0.005(4) -0.001(3) 0.015(4) C51 0.095(6) 0.052(4) 0.033(3) 0.006(4) -0.014(4) 0.011(3) C52 0.095(6) 0.058(4) 0.045(4) 0.036(4) -0.009(4) 0.002(3) C53 0.043(4) 0.077(5) 0.041(3) 0.018(3) -0.003(3) 0.008(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh1 P1 2.3164(14) yes . . Rh1 P2 2.3160(14) yes . . Rh1 C2 2.200(6) yes . . Rh1 C3 2.203(6) yes . . Rh1 C5 1.850(8) yes . . P1 C15 1.804(6) yes . . P1 C16 1.817(5) yes . . P1 C22 1.821(5) yes . . P2 C10 1.819(6) yes . . P2 C28 1.816(5) yes . . P2 C34 1.809(5) yes . . P3 F1 1.574(4) yes . . P3 F2 1.560(4) yes . . P3 F3 1.597(4) yes . . P3 F4 1.603(4) yes . . P3 F5 1.580(6) yes . . P3 F6 1.596(5) yes . . O1 C5 1.145(11) yes . . C1 C2 1.451(6) yes . . C1 C11 1.395(8) yes . . C1 C15 1.386(8) yes . . C2 C3 1.234(7) yes . . C3 C4 1.444(7) yes . . C4 C9 1.397(8) yes . . C4 C10 1.382(7) yes . . C6 C7 1.389(9) yes . . C6 C10 1.385(7) yes . . C7 C8 1.398(8) yes . . C8 C9 1.377(8) yes . . C11 C12 1.395(7) yes . . C12 C13 1.407(9) yes . . C13 C14 1.382(9) yes . . C14 C15 1.404(7) yes . . C16 C17 1.404(7) yes . . C16 C21 1.397(9) yes . . C17 C18 1.398(9) yes . . C18 C19 1.366(12) yes . . C19 C20 1.390(10) yes . . C20 C21 1.400(9) yes . . C22 C23 1.388(7) yes . . C22 C27 1.387(7) yes . . C23 C24 1.387(8) yes . . C24 C25 1.389(9) yes . . C25 C26 1.375(9) yes . . C26 C27 1.391(8) yes . . C28 C29 1.397(6) yes . . C28 C33 1.395(7) yes . . C29 C30 1.398(8) yes . . C30 C31 1.374(9) yes . . C31 C32 1.375(7) yes . . C32 C33 1.390(8) yes . . C34 C35 1.385(8) yes . . C34 C39 1.386(10) yes . . C35 C36 1.396(8) yes . . C36 C37 1.358(12) yes . . C37 C38 1.389(10) yes . . C38 C39 1.393(8) yes . . C40 C41 1.354(17) yes . . C41 C42 1.423(18) yes . . C41 C46 1.395(13) yes . . C42 C43 1.48(4) yes . . C43 C44 1.14(3) yes . . C44 C45 1.357(16) yes . . C45 C46 1.336(14) yes . . C47 C48 1.510(10) yes . . C48 C49 1.396(11) yes . . C48 C53 1.354(12) yes . . C49 C50 1.386(13) yes . . C50 C51 1.373(15) yes . . C51 C52 1.327(12) yes . . C52 C53 1.389(10) yes . . C6 H19 0.950 no . . C7 H40 0.950 no . . C8 H3 0.950 no . . C9 H24 0.950 no . . C11 H23 0.950 no . . C12 H29 0.950 no . . C13 H26 0.950 no . . C14 H27 0.950 no . . C17 H38 0.950 no . . C18 H46 0.950 no . . C19 H53 0.950 no . . C20 H50 0.950 no . . C21 H41 0.950 no . . C23 H36 0.950 no . . C24 H28 0.950 no . . C25 H43 0.950 no . . C26 H48 0.950 no . . C27 H33 0.950 no . . C29 H31 0.950 no . . C30 H25 0.950 no . . C31 H42 0.950 no . . C32 H52 0.950 no . . C33 H21 0.950 no . . C35 H39 0.950 no . . C36 H58 0.950 no . . C37 H51 0.950 no . . C38 H54 0.950 no . . C39 H44 0.950 no . . C40 H59A 0.980 no . . C40 H59B 0.980 no . . C40 H59C 0.980 no . . C42 H42A 0.950 no . . C43 H55 0.950 no . . C44 H66 0.950 no . . C45 H62 0.950 no . . C46 H49 0.950 no . . C47 H63A 0.980 no . . C47 H63B 0.980 no . . C47 H63C 0.980 no . . C49 H60 0.950 no . . C50 H47 0.950 no . . C51 H57 0.950 no . . C52 H45 0.950 no . . C53 H56 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Rh1 P2 169.68(5) yes . . . P1 Rh1 C2 77.08(13) yes . . . P1 Rh1 C3 109.57(12) yes . . . P1 Rh1 C5 86.07(17) yes . . . P2 Rh1 C2 109.16(13) yes . . . P2 Rh1 C3 76.69(12) yes . . . P2 Rh1 C5 88.86(17) yes . . . C2 Rh1 C3 32.57(17) yes . . . C2 Rh1 C5 160.91(19) yes . . . C3 Rh1 C5 163.0(2) yes . . . Rh1 P1 C15 107.79(17) yes . . . Rh1 P1 C16 117.11(16) yes . . . Rh1 P1 C22 111.99(15) yes . . . C15 P1 C16 106.3(3) yes . . . C15 P1 C22 106.2(3) yes . . . C16 P1 C22 106.8(3) yes . . . Rh1 P2 C10 108.58(15) yes . . . Rh1 P2 C28 117.60(15) yes . . . Rh1 P2 C34 112.15(16) yes . . . C10 P2 C28 106.5(3) yes . . . C10 P2 C34 106.3(3) yes . . . C28 P2 C34 105.1(3) yes . . . F1 P3 F2 92.4(3) yes . . . F1 P3 F3 176.7(3) yes . . . F1 P3 F4 88.8(3) yes . . . F1 P3 F5 90.0(3) yes . . . F1 P3 F6 90.4(3) yes . . . F2 P3 F3 90.8(3) yes . . . F2 P3 F4 178.3(3) yes . . . F2 P3 F5 90.7(3) yes . . . F2 P3 F6 90.9(3) yes . . . F3 P3 F4 88.0(3) yes . . . F3 P3 F5 89.0(3) yes . . . F3 P3 F6 90.4(3) yes . . . F4 P3 F5 90.5(3) yes . . . F4 P3 F6 87.9(3) yes . . . F5 P3 F6 178.3(2) yes . . . C2 C1 C11 120.6(5) yes . . . C2 C1 C15 118.0(5) yes . . . C11 C1 C15 121.4(4) yes . . . Rh1 C2 C1 122.5(4) yes . . . Rh1 C2 C3 73.9(4) yes . . . C1 C2 C3 163.4(6) yes . . . Rh1 C3 C2 73.6(4) yes . . . Rh1 C3 C4 123.1(4) yes . . . C2 C3 C4 163.3(6) yes . . . C3 C4 C9 121.4(5) yes . . . C3 C4 C10 118.6(5) yes . . . C9 C4 C10 120.1(5) yes . . . Rh1 C5 O1 177.1(6) yes . . . C7 C6 C10 119.2(5) yes . . . C6 C7 C8 119.2(5) yes . . . C7 C8 C9 121.7(6) yes . . . C4 C9 C8 118.6(5) yes . . . P2 C10 C4 112.7(4) yes . . . P2 C10 C6 126.0(4) yes . . . C4 C10 C6 121.3(6) yes . . . C1 C11 C12 118.2(6) yes . . . C11 C12 C13 121.0(6) yes . . . C12 C13 C14 119.8(5) yes . . . C13 C14 C15 119.8(5) yes . . . P1 C15 C1 113.4(4) yes . . . P1 C15 C14 126.8(5) yes . . . C1 C15 C14 119.8(5) yes . . . P1 C16 C17 117.6(5) yes . . . P1 C16 C21 122.6(4) yes . . . C17 C16 C21 119.8(5) yes . . . C16 C17 C18 119.4(6) yes . . . C17 C18 C19 120.8(6) yes . . . C18 C19 C20 120.2(6) yes . . . C19 C20 C21 120.4(8) yes . . . C16 C21 C20 119.3(6) yes . . . P1 C22 C23 122.1(4) yes . . . P1 C22 C27 119.6(4) yes . . . C23 C22 C27 118.3(5) yes . . . C22 C23 C24 121.2(5) yes . . . C23 C24 C25 119.5(6) yes . . . C24 C25 C26 120.1(5) yes . . . C25 C26 C27 119.9(6) yes . . . C22 C27 C26 120.9(5) yes . . . P2 C28 C29 118.8(4) yes . . . P2 C28 C33 121.6(3) yes . . . C29 C28 C33 119.4(5) yes . . . C28 C29 C30 119.7(5) yes . . . C29 C30 C31 119.9(5) yes . . . C30 C31 C32 121.2(6) yes . . . C31 C32 C33 119.6(5) yes . . . C28 C33 C32 120.3(4) yes . . . P2 C34 C35 122.6(5) yes . . . P2 C34 C39 118.2(4) yes . . . C35 C34 C39 119.2(5) yes . . . C34 C35 C36 119.9(7) yes . . . C35 C36 C37 120.9(6) yes . . . C36 C37 C38 119.8(6) yes . . . C37 C38 C39 119.8(7) yes . . . C34 C39 C38 120.3(6) yes . . . C40 C41 C42 121.7(11) yes . . . C40 C41 C46 122.7(10) yes . . . C42 C41 C46 115.6(11) yes . . . C41 C42 C43 121.2(13) yes . . . C42 C43 C44 114(3) yes . . . C43 C44 C45 129(3) yes . . . C44 C45 C46 121.6(10) yes . . . C41 C46 C45 117.7(9) yes . . . C47 C48 C49 121.1(9) yes . . . C47 C48 C53 122.1(7) yes . . . C49 C48 C53 116.9(7) yes . . . C48 C49 C50 121.1(10) yes . . . C49 C50 C51 119.7(7) yes . . . C50 C51 C52 119.4(7) yes . . . C51 C52 C53 121.4(9) yes . . . C48 C53 C52 121.5(7) yes . . . C7 C6 H19 120.429 no . . . C10 C6 H19 120.412 no . . . C6 C7 H40 120.381 no . . . C8 C7 H40 120.371 no . . . C7 C8 H3 119.170 no . . . C9 C8 H3 119.159 no . . . C4 C9 H24 120.716 no . . . C8 C9 H24 120.713 no . . . C1 C11 H23 120.890 no . . . C12 C11 H23 120.883 no . . . C11 C12 H29 119.517 no . . . C13 C12 H29 119.526 no . . . C12 C13 H26 120.106 no . . . C14 C13 H26 120.095 no . . . C13 C14 H27 120.126 no . . . C15 C14 H27 120.118 no . . . C16 C17 H38 120.282 no . . . C18 C17 H38 120.285 no . . . C17 C18 H46 119.592 no . . . C19 C18 H46 119.610 no . . . C18 C19 H53 119.919 no . . . C20 C19 H53 119.921 no . . . C19 C20 H50 119.780 no . . . C21 C20 H50 119.783 no . . . C16 C21 H41 120.349 no . . . C20 C21 H41 120.353 no . . . C22 C23 H36 119.391 no . . . C24 C23 H36 119.398 no . . . C23 C24 H28 120.271 no . . . C25 C24 H28 120.259 no . . . C24 C25 H43 119.929 no . . . C26 C25 H43 119.931 no . . . C25 C26 H48 120.059 no . . . C27 C26 H48 120.066 no . . . C22 C27 H33 119.541 no . . . C26 C27 H33 119.544 no . . . C28 C29 H31 120.167 no . . . C30 C29 H31 120.181 no . . . C29 C30 H25 120.062 no . . . C31 C30 H25 120.072 no . . . C30 C31 H42 119.416 no . . . C32 C31 H42 119.425 no . . . C31 C32 H52 120.180 no . . . C33 C32 H52 120.175 no . . . C28 C33 H21 119.850 no . . . C32 C33 H21 119.854 no . . . C34 C35 H39 120.027 no . . . C36 C35 H39 120.033 no . . . C35 C36 H58 119.556 no . . . C37 C36 H58 119.560 no . . . C36 C37 H51 120.115 no . . . C38 C37 H51 120.107 no . . . C37 C38 H54 120.076 no . . . C39 C38 H54 120.076 no . . . C34 C39 H44 119.842 no . . . C38 C39 H44 119.856 no . . . C41 C40 H59A 109.472 no . . . C41 C40 H59B 109.472 no . . . C41 C40 H59C 109.471 no . . . H59A C40 H59B 109.471 no . . . H59A C40 H59C 109.472 no . . . H59B C40 H59C 109.470 no . . . C41 C42 H42A 119.392 no . . . C43 C42 H42A 119.390 no . . . C42 C43 H55 122.770 no . . . C44 C43 H55 122.773 no . . . C43 C44 H66 115.272 no . . . C45 C44 H66 115.278 no . . . C44 C45 H62 119.206 no . . . C46 C45 H62 119.198 no . . . C41 C46 H49 121.167 no . . . C45 C46 H49 121.170 no . . . C48 C47 H63A 109.474 no . . . C48 C47 H63B 109.473 no . . . C48 C47 H63C 109.470 no . . . H63A C47 H63B 109.471 no . . . H63A C47 H63C 109.468 no . . . H63B C47 H63C 109.473 no . . . C48 C49 H60 119.432 no . . . C50 C49 H60 119.434 no . . . C49 C50 H47 120.169 no . . . C51 C50 H47 120.165 no . . . C50 C51 H57 120.301 no . . . C52 C51 H57 120.287 no . . . C51 C52 H45 119.300 no . . . C53 C52 H45 119.305 no . . . C48 C53 H56 119.261 no . . . C52 C53 H56 119.258 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Rh1 C2 C1 -7.2(3) no . . . . P1 Rh1 C2 C3 176.16(18) no . . . . C2 Rh1 P1 C15 8.90(11) no . . . . C2 Rh1 P1 C16 128.61(12) no . . . . C2 Rh1 P1 C22 -107.57(12) no . . . . P1 Rh1 C3 C2 -3.97(19) no . . . . P1 Rh1 C3 C4 176.9(2) no . . . . C3 Rh1 P1 C15 11.09(12) no . . . . C3 Rh1 P1 C16 130.80(12) no . . . . C3 Rh1 P1 C22 -105.38(12) no . . . . C5 Rh1 P1 C15 -162.06(18) no . . . . C5 Rh1 P1 C16 -42.35(18) no . . . . C5 Rh1 P1 C22 81.47(18) no . . . . P2 Rh1 C2 C1 -178.7(2) no . . . . P2 Rh1 C2 C3 4.72(19) no . . . . C2 Rh1 P2 C10 -7.02(12) no . . . . C2 Rh1 P2 C28 -127.94(12) no . . . . C2 Rh1 P2 C34 110.09(12) no . . . . P2 Rh1 C3 C2 -175.42(18) no . . . . P2 Rh1 C3 C4 5.5(3) no . . . . C3 Rh1 P2 C10 -4.41(11) no . . . . C3 Rh1 P2 C28 -125.34(12) no . . . . C3 Rh1 P2 C34 112.70(12) no . . . . C5 Rh1 P2 C10 166.53(18) no . . . . C5 Rh1 P2 C28 45.60(19) no . . . . C5 Rh1 P2 C34 -76.36(19) no . . . . C2 Rh1 C3 C4 -179.1(5) no . . . . C3 Rh1 C2 C1 176.6(5) no . . . . Rh1 P1 C15 C1 -11.6(3) no . . . . Rh1 P1 C15 C14 169.0(3) no . . . . Rh1 P1 C16 C17 -35.8(5) no . . . . Rh1 P1 C16 C21 145.1(3) no . . . . Rh1 P1 C22 C23 152.4(4) no . . . . Rh1 P1 C22 C27 -25.8(5) no . . . . C15 P1 C16 C17 84.7(4) no . . . . C15 P1 C16 C21 -94.4(4) no . . . . C16 P1 C15 C1 -137.9(3) no . . . . C16 P1 C15 C14 42.6(4) no . . . . C15 P1 C22 C23 35.0(5) no . . . . C15 P1 C22 C27 -143.2(4) no . . . . C22 P1 C15 C1 108.6(3) no . . . . C22 P1 C15 C14 -70.9(4) no . . . . C16 P1 C22 C23 -78.2(5) no . . . . C16 P1 C22 C27 103.6(4) no . . . . C22 P1 C16 C17 -162.2(4) no . . . . C22 P1 C16 C21 18.7(5) no . . . . Rh1 P2 C10 C4 3.9(3) no . . . . Rh1 P2 C10 C6 -174.5(3) no . . . . Rh1 P2 C28 C29 28.5(5) no . . . . Rh1 P2 C28 C33 -156.0(3) no . . . . Rh1 P2 C34 C35 -115.8(3) no . . . . Rh1 P2 C34 C39 64.7(4) no . . . . C10 P2 C28 C29 -93.5(4) no . . . . C10 P2 C28 C33 82.0(4) no . . . . C28 P2 C10 C4 131.5(3) no . . . . C28 P2 C10 C6 -46.9(4) no . . . . C10 P2 C34 C35 2.7(4) no . . . . C10 P2 C34 C39 -176.8(3) no . . . . C34 P2 C10 C4 -116.9(3) no . . . . C34 P2 C10 C6 64.7(4) no . . . . C28 P2 C34 C35 115.4(4) no . . . . C28 P2 C34 C39 -64.1(4) no . . . . C34 P2 C28 C29 154.0(4) no . . . . C34 P2 C28 C33 -30.4(5) no . . . . C2 C1 C11 C12 175.2(3) no . . . . C11 C1 C2 Rh1 -175.8(3) no . . . . C2 C1 C15 P1 6.9(5) no . . . . C2 C1 C15 C14 -173.6(3) no . . . . C15 C1 C2 Rh1 1.9(5) no . . . . C11 C1 C15 P1 -175.4(3) no . . . . C11 C1 C15 C14 4.1(6) no . . . . C15 C1 C11 C12 -2.4(6) no . . . . Rh1 C3 C4 C9 176.0(2) no . . . . Rh1 C3 C4 C10 -4.7(5) no . . . . C3 C4 C9 C8 179.9(3) no . . . . C3 C4 C10 P2 0.0(5) no . . . . C3 C4 C10 C6 178.5(3) no . . . . C9 C4 C10 P2 179.3(3) no . . . . C9 C4 C10 C6 -2.2(6) no . . . . C10 C4 C9 C8 0.6(6) no . . . . C7 C6 C10 P2 -179.3(4) no . . . . C7 C6 C10 C4 2.4(6) no . . . . C10 C6 C7 C8 -1.1(6) no . . . . C6 C7 C8 C9 -0.5(6) no . . . . C7 C8 C9 C4 0.7(6) no . . . . C1 C11 C12 C13 0.0(6) no . . . . C11 C12 C13 C14 0.7(6) no . . . . C12 C13 C14 C15 1.0(6) no . . . . C13 C14 C15 P1 176.1(4) no . . . . C13 C14 C15 C1 -3.3(6) no . . . . P1 C16 C17 C18 -175.6(4) no . . . . P1 C16 C21 C20 176.6(4) no . . . . C17 C16 C21 C20 -2.5(9) no . . . . C21 C16 C17 C18 3.5(9) no . . . . C16 C17 C18 C19 -2.3(10) no . . . . C17 C18 C19 C20 0.1(11) no . . . . C18 C19 C20 C21 0.9(11) no . . . . C19 C20 C21 C16 0.3(11) no . . . . P1 C22 C23 C24 -179.2(4) no . . . . P1 C22 C27 C26 -179.0(4) no . . . . C23 C22 C27 C26 2.7(9) no . . . . C27 C22 C23 C24 -1.0(9) no . . . . C22 C23 C24 C25 -0.6(9) no . . . . C23 C24 C25 C26 0.5(10) no . . . . C24 C25 C26 C27 1.2(10) no . . . . C25 C26 C27 C22 -2.8(10) no . . . . P2 C28 C29 C30 176.1(4) no . . . . P2 C28 C33 C32 -176.1(4) no . . . . C29 C28 C33 C32 -0.6(9) no . . . . C33 C28 C29 C30 0.5(9) no . . . . C28 C29 C30 C31 -0.1(9) no . . . . C29 C30 C31 C32 -0.1(11) no . . . . C30 C31 C32 C33 -0.1(12) no . . . . C31 C32 C33 C28 0.4(11) no . . . . P2 C34 C35 C36 179.5(4) no . . . . P2 C34 C39 C38 178.5(4) no . . . . C35 C34 C39 C38 -1.0(8) no . . . . C39 C34 C35 C36 -1.0(8) no . . . . C34 C35 C36 C37 1.1(9) no . . . . C35 C36 C37 C38 0.8(10) no . . . . C36 C37 C38 C39 -2.8(10) no . . . . C37 C38 C39 C34 2.9(10) no . . . . C40 C41 C42 C43 -179.9(6) no . . . . C40 C41 C46 C45 -179.9(6) no . . . . C42 C41 C46 C45 0.1(9) no . . . . C46 C41 C42 C43 0.2(10) no . . . . C41 C42 C43 C44 -0.7(13) no . . . . C42 C43 C44 C45 1.1(16) no . . . . C43 C44 C45 C46 -0.9(14) no . . . . C44 C45 C46 C41 0.2(9) no . . . . C47 C48 C49 C50 -178.8(6) no . . . . C47 C48 C53 C52 -179.8(6) no . . . . C49 C48 C53 C52 1.1(9) no . . . . C53 C48 C49 C50 0.3(9) no . . . . C48 C49 C50 C51 -0.7(10) no . . . . C49 C50 C51 C52 -0.5(10) no . . . . C50 C51 C52 C53 1.9(10) no . . . . C51 C52 C53 C48 -2.2(10) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Rh1 C27 3.575(6) no . . O1 C16 3.596(7) no . . O1 C17 3.594(8) no . . C1 C13 2.779(6) no . . C2 C9 3.457(8) no . . C3 C11 3.451(7) no . . C4 C7 2.780(7) no . . C5 C16 3.273(7) no . . C5 C17 3.375(8) no . . C5 C27 3.497(8) no . . C5 C28 3.403(8) no . . C5 C29 3.430(8) no . . C5 C39 3.476(8) no . . C6 C9 2.800(7) no . . C6 C28 3.398(8) no . . C6 C34 3.531(8) no . . C6 C35 3.378(8) no . . C8 C10 2.747(9) no . . C10 C35 3.120(7) no . . C11 C14 2.811(8) no . . C12 C15 2.777(8) no . . C14 C16 3.373(8) no . . C14 C23 3.410(8) no . . C15 C23 3.228(8) no . . C16 C19 2.788(8) no . . C17 C20 2.780(11) no . . C18 C21 2.786(8) no . . C21 C22 3.180(7) no . . C21 C23 3.469(7) no . . C22 C25 2.789(8) no . . C23 C26 2.761(8) no . . C24 C27 2.765(8) no . . C28 C31 2.774(7) no . . C28 C39 3.365(7) no . . C29 C32 2.782(8) no . . C30 C33 2.773(7) no . . C33 C34 3.161(7) no . . C33 C39 3.503(8) no . . C34 C37 2.784(7) no . . C35 C38 2.764(11) no . . C36 C39 2.757(9) no . . C40 C45 3.597(16) no . . C41 C44 2.695(19) no . . C42 C45 2.632(14) no . . C43 C46 2.79(3) no . . C48 C51 2.788(9) no . . C49 C52 2.711(15) no . . C50 C53 2.725(10) no . . F1 C12 3.163(7) no . 2_756 F1 C13 3.355(8) no . 2_756 F2 C42 3.443(11) no . 1_655 F3 C7 3.304(9) no . 2_757 F3 C8 3.287(7) no . 2_757 F3 C30 3.469(6) no . 1_655 F3 C31 3.600(7) no . 2_657 F4 C25 3.478(8) no . 1_545 F4 C26 3.413(8) no . 1_545 F4 C45 3.448(11) no . . F4 C46 3.430(10) no . . F5 C9 3.251(7) no . . F5 C11 3.254(8) no . . F5 C45 3.572(9) no . . F5 C46 3.550(8) no . . F6 C7 3.384(7) no . 2_757 F6 C13 3.462(6) no . 2_756 F6 C25 3.391(6) no . 1_545 O1 C38 3.176(9) no . 2_667 C1 C44 3.595(9) no . . C4 C40 3.520(9) no . . C6 C40 3.554(10) no . 2_657 C7 F3 3.304(9) no . 2_757 C7 F6 3.384(7) no . 2_757 C8 F3 3.287(7) no . 2_757 C9 F5 3.251(7) no . . C9 C37 3.480(7) no . 2_767 C9 C46 3.599(8) no . . C11 F5 3.254(8) no . . C11 C45 3.493(9) no . . C12 F1 3.163(7) no . 2_756 C13 F1 3.355(8) no . 2_756 C13 F6 3.462(6) no . 2_756 C13 C43 3.52(3) no . 2_656 C25 F4 3.478(8) no . 1_565 C25 F6 3.391(6) no . 1_565 C26 F4 3.413(8) no . 1_565 C30 F3 3.469(6) no . 1_455 C31 F3 3.600(7) no . 2_657 C35 C35 3.584(8) no . 2_767 C37 C9 3.480(7) no . 2_767 C38 O1 3.176(9) no . 2_667 C40 C4 3.520(9) no . . C40 C6 3.554(10) no . 2_657 C40 C40 3.347(18) no . 2_657 C42 F2 3.443(11) no . 1_455 C43 C13 3.52(3) no . 2_656 C44 C1 3.595(9) no . . C45 F4 3.448(11) no . . C45 F5 3.572(9) no . . C45 C11 3.493(9) no . . C46 F4 3.430(10) no . . C46 F5 3.550(8) no . . C46 C9 3.599(8) no . . Rh1 H31 3.2190 no . . Rh1 H33 3.0305 no . . Rh1 H38 3.2522 no . . Rh1 H44 3.5990 no . . P1 H27 3.0269 no . . P1 H33 2.8569 no . . P1 H36 2.9107 no . . P1 H38 2.8395 no . . P1 H41 2.9431 no . . P2 H19 3.0075 no . . P2 H21 2.9126 no . . P2 H31 2.8569 no . . P2 H39 2.9211 no . . P2 H44 2.8211 no . . O1 H31 3.4413 no . . O1 H33 3.2382 no . . O1 H38 3.4683 no . . O1 H44 2.8668 no . . C1 H27 3.2705 no . . C1 H29 3.2548 no . . C2 H23 2.6582 no . . C2 H24 3.3581 no . . C3 H23 3.3490 no . . C3 H24 2.6665 no . . C4 H3 3.2434 no . . C4 H19 3.2668 no . . C4 H39 3.4934 no . . C5 H31 3.0544 no . . C5 H33 2.7738 no . . C5 H38 3.0875 no . . C5 H44 2.7886 no . . C6 H3 3.2587 no . . C6 H21 3.4947 no . . C6 H39 2.7184 no . . C7 H24 3.2816 no . . C7 H39 3.5782 no . . C8 H19 3.2677 no . . C9 H40 3.2767 no . . C10 H24 3.2674 no . . C10 H39 2.6433 no . . C10 H40 3.2549 no . . C11 H26 3.2923 no . . C12 H27 3.2729 no . . C13 H23 3.2988 no . . C14 H29 3.2656 no . . C14 H36 2.6847 no . . C15 H23 3.2828 no . . C15 H26 3.2697 no . . C15 H36 2.8569 no . . C15 H38 3.5881 no . . C16 H27 3.0868 no . . C16 H36 3.5364 no . . C16 H46 3.2762 no . . C16 H50 3.2716 no . . C17 H41 3.2836 no . . C17 H53 3.2598 no . . C18 H50 3.2432 no . . C19 H38 3.2574 no . . C19 H41 3.2790 no . . C20 H46 3.2458 no . . C21 H27 3.2228 no . . C21 H36 3.3528 no . . C21 H38 3.2821 no . . C21 H53 3.2776 no . . C22 H27 3.5615 no . . C22 H28 3.2729 no . . C22 H41 2.7370 no . . C22 H48 3.2714 no . . C23 H27 3.2055 no . . C23 H33 3.2425 no . . C23 H41 2.7647 no . . C23 H43 3.2556 no . . C24 H48 3.2534 no . . C25 H33 3.2476 no . . C25 H36 3.2527 no . . C26 H28 3.2525 no . . C27 H36 3.2419 no . . C27 H43 3.2526 no . . C28 H19 3.1479 no . . C28 H25 3.2753 no . . C28 H44 3.1741 no . . C28 H52 3.2733 no . . C29 H21 3.2688 no . . C29 H42 3.2553 no . . C30 H52 3.2491 no . . C31 H21 3.2467 no . . C31 H31 3.2564 no . . C32 H25 3.2486 no . . C33 H19 3.0475 no . . C33 H31 3.2704 no . . C33 H42 3.2463 no . . C33 H44 3.4739 no . . C34 H19 3.4171 no . . C34 H21 2.7457 no . . C34 H54 3.2663 no . . C34 H58 3.2611 no . . C35 H19 3.2621 no . . C35 H21 3.2931 no . . C35 H44 3.2485 no . . C35 H51 3.2535 no . . C36 H54 3.2322 no . . C37 H39 3.2476 no . . C37 H44 3.2632 no . . C38 H58 3.2339 no . . C39 H21 3.1303 no . . C39 H39 3.2499 no . . C39 H51 3.2655 no . . C40 H42A 2.6207 no . . C40 H49 2.6386 no . . C41 H55 3.3949 no . . C41 H62 3.2015 no . . C42 H49 3.2637 no . . C42 H59A 3.0524 no . . C42 H59B 3.0584 no . . C42 H59C 2.4452 no . . C42 H62 3.5806 no . . C42 H66 3.0862 no . . C43 H62 3.0657 no . . C44 H42A 3.0539 no . . C44 H49 3.2123 no . . C45 H42A 3.5817 no . . C45 H55 3.1212 no . . C46 H42A 3.2498 no . . C46 H59A 2.6628 no . . C46 H59B 2.6567 no . . C46 H59C 3.2136 no . . C46 H66 3.1703 no . . C47 H56 2.6583 no . . C47 H60 2.6826 no . . C48 H45 3.2390 no . . C48 H47 3.2786 no . . C49 H56 3.2097 no . . C49 H57 3.2471 no . . C49 H63A 3.1535 no . . C49 H63B 3.1474 no . . C49 H63C 2.5711 no . . C50 H45 3.1907 no . . C51 H56 3.2124 no . . C51 H60 3.2399 no . . C52 H47 3.1892 no . . C53 H57 3.2280 no . . C53 H60 3.2044 no . . C53 H63A 2.7661 no . . C53 H63B 2.7618 no . . C53 H63C 3.2895 no . . H3 H24 2.3255 no . . H3 H40 2.3414 no . . H19 H21 2.7842 no . . H19 H39 2.7407 no . . H19 H40 2.3511 no . . H21 H39 3.5743 no . . H21 H44 3.3389 no . . H21 H52 2.3404 no . . H23 H24 3.3688 no . . H23 H29 2.3510 no . . H25 H31 2.3519 no . . H25 H42 2.3163 no . . H26 H27 2.3347 no . . H26 H29 2.3516 no . . H27 H36 2.3925 no . . H27 H41 3.1860 no . . H28 H36 2.3319 no . . H28 H43 2.3412 no . . H33 H44 3.3725 no . . H33 H48 2.3361 no . . H36 H41 2.7153 no . . H38 H46 2.3461 no . . H39 H58 2.3397 no . . H41 H50 2.3516 no . . H42 H52 2.3191 no . . H42A H55 2.4605 no . . H42A H59A 3.2795 no . . H42A H59B 3.2897 no . . H42A H59C 2.2644 no . . H43 H48 2.3247 no . . H44 H54 2.3422 no . . H45 H56 2.3183 no . . H45 H57 2.2710 no . . H46 H53 2.3093 no . . H47 H57 2.3300 no . . H47 H60 2.3304 no . . H49 H59A 2.6805 no . . H49 H59B 2.6689 no . . H49 H59C 3.5736 no . . H49 H62 2.2908 no . . H50 H53 2.3362 no . . H51 H54 2.3415 no . . H51 H58 2.3033 no . . H55 H66 2.0606 no . . H56 H63A 2.7164 no . . H56 H63B 2.7076 no . . H56 H63C 3.5842 no . . H60 H63A 3.3438 no . . H60 H63B 3.3426 no . . H60 H63C 2.3602 no . . H62 H66 2.2265 no . . P3 H24 3.5223 no . . P3 H26 3.5484 no . 2_756 P3 H40 3.4147 no . 2_757 P3 H43 3.5657 no . 1_545 F1 H23 3.2874 no . . F1 H26 2.8416 no . 2_756 F1 H29 2.4394 no . 2_756 F1 H43 3.2553 no . 1_545 F1 H46 2.6952 no . 1_655 F1 H53 2.9482 no . 2_656 F1 H62 3.5540 no . . F2 H25 3.0179 no . 1_655 F2 H31 2.9909 no . 1_655 F2 H38 3.0849 no . 1_655 F2 H42A 2.5918 no . 1_655 F2 H46 3.1355 no . 1_655 F2 H55 3.5555 no . 1_655 F3 H3 3.3219 no . . F3 H3 2.6437 no . 2_757 F3 H24 3.0153 no . . F3 H25 2.5276 no . 1_655 F3 H40 2.6945 no . 2_757 F3 H42 2.6773 no . 2_657 F3 H49 3.5932 no . . F4 H42 2.9668 no . 2_657 F4 H43 2.9155 no . 1_545 F4 H48 2.7796 no . 1_545 F4 H49 2.7927 no . . F4 H52 3.4323 no . 2_657 F4 H53 3.0888 no . 2_656 F4 H62 2.8040 no . . F5 H23 2.3216 no . . F5 H24 2.3044 no . . F5 H49 3.0886 no . . F5 H62 3.1123 no . . F6 H26 2.5488 no . 2_756 F6 H40 2.4390 no . 2_757 F6 H42A 3.0253 no . 1_655 F6 H43 2.6612 no . 1_545 F6 H45 2.9574 no . 1_655 F6 H48 3.2180 no . 1_545 O1 H54 2.9574 no . 2_667 O1 H60 3.1696 no . 1_565 O1 H63C 3.1010 no . 1_565 C1 H63A 3.2897 no . 1_665 C1 H63B 3.5436 no . 1_665 C2 H58 3.3535 no . 2_767 C3 H51 3.4587 no . 2_767 C3 H58 3.0110 no . 2_767 C3 H59A 3.4359 no . . C4 H51 3.1572 no . 2_767 C4 H58 3.2312 no . 2_767 C4 H59A 2.7076 no . . C5 H54 3.5512 no . 2_667 C6 H45 3.5290 no . 2_657 C6 H59A 3.1184 no . . C6 H59B 2.9946 no . 2_657 C6 H59C 3.2349 no . 2_657 C7 H45 3.5652 no . 2_657 C7 H59A 3.2269 no . . C7 H59B 3.5923 no . 2_657 C7 H59C 3.1697 no . 2_657 C8 H25 3.3235 no . 2_657 C8 H42 3.4395 no . 1_655 C8 H51 3.4277 no . 2_767 C8 H59A 3.0849 no . . C9 H49 3.2338 no . . C9 H51 2.7740 no . 2_767 C9 H59A 2.8357 no . . C10 H59A 2.8741 no . . C10 H59B 3.5552 no . 2_657 C11 H62 3.2841 no . . C11 H63A 3.0662 no . 1_665 C11 H63B 3.4577 no . 1_665 C11 H66 3.5307 no . . C12 H43 3.4583 no . 2_766 C12 H46 3.5964 no . 2_656 C12 H53 3.3214 no . 1_655 C12 H63A 3.3466 no . 1_665 C13 H28 3.4788 no . 2_766 C13 H43 3.0156 no . 2_766 C13 H55 2.9471 no . 2_656 C14 H55 3.3705 no . 2_656 C14 H66 3.5644 no . 2_656 C17 H55 3.1786 no . . C17 H63C 3.4232 no . 1_565 C18 H62 3.5064 no . 2_656 C18 H63C 3.1734 no . 1_565 C19 H29 3.4444 no . 1_455 C19 H43 3.4167 no . 2_666 C19 H62 3.1262 no . 2_656 C19 H63C 3.1302 no . 1_565 C20 H47 3.0037 no . 2_656 C20 H62 3.5930 no . 2_656 C20 H63C 3.3359 no . 1_565 C21 H47 3.3293 no . 2_656 C21 H60 3.3673 no . 1_565 C21 H63C 3.5968 no . 1_565 C22 H56 3.3164 no . 1_665 C23 H28 3.4853 no . 2_766 C23 H56 3.3006 no . 1_665 C24 H50 3.2883 no . 2_666 C24 H56 3.3266 no . 1_665 C24 H63A 3.1302 no . 2_656 C25 H26 3.4083 no . 2_766 C25 H45 3.0022 no . 1_665 C25 H50 2.9856 no . 2_666 C25 H53 3.1537 no . 2_666 C25 H56 3.3651 no . 1_665 C26 H45 3.3222 no . 1_665 C26 H50 3.1833 no . 2_666 C26 H52 3.3789 no . 2_667 C26 H56 3.3715 no . 1_665 C27 H56 3.3146 no . 1_665 C28 H54 2.9411 no . 2_667 C28 H59B 3.1613 no . 2_657 C29 H42A 3.4425 no . . C29 H54 2.8244 no . 2_667 C29 H59B 3.2695 no . 2_657 C29 H59C 3.1589 no . . C30 H3 3.5277 no . 1_455 C30 H3 3.4615 no . 2_657 C30 H54 2.8325 no . 2_667 C30 H59B 3.3650 no . 2_657 C31 H3 3.4043 no . 1_455 C31 H49 3.0306 no . 2_657 C31 H54 2.9534 no . 2_667 C31 H59B 3.3498 no . 2_657 C32 H47 3.2393 no . 2_657 C32 H48 3.4173 no . 2_667 C32 H49 3.1368 no . 2_657 C32 H54 3.0712 no . 2_667 C32 H59B 3.2463 no . 2_657 C33 H54 3.0639 no . 2_667 C33 H59B 3.1408 no . 2_657 C35 H39 3.4061 no . 2_767 C35 H58 3.4948 no . 2_767 C36 H39 3.2729 no . 2_767 C36 H63B 2.8740 no . 2_657 C37 H24 3.4978 no . 2_767 C37 H63B 2.9375 no . 2_657 C38 H44 3.5866 no . 2_667 C39 H44 3.3076 no . 2_667 C40 H19 3.3548 no . 2_657 C40 H31 3.5723 no . . C40 H59A 3.1458 no . 2_657 C40 H59B 3.3190 no . 2_657 C40 H59C 3.0195 no . 2_657 C41 H57 2.8797 no . . C42 H31 3.2993 no . . C42 H38 3.4632 no . . C42 H57 2.8496 no . . C43 H26 3.1645 no . 2_656 C43 H27 3.5082 no . 2_656 C43 H38 3.0917 no . . C43 H57 3.0390 no . . C44 H27 3.4826 no . 2_656 C44 H57 3.1020 no . . C45 H23 3.3407 no . . C45 H47 3.5444 no . . C45 H57 3.1109 no . . C46 H24 3.3332 no . . C46 H47 3.5912 no . . C46 H57 3.0211 no . . C47 H28 3.1188 no . 2_656 C47 H58 3.5593 no . 2_657 C48 H28 3.2858 no . 2_656 C48 H36 3.5595 no . 2_656 C49 H21 3.3267 no . 2_657 C49 H41 3.3297 no . 2_656 C50 H21 3.1003 no . 2_657 C50 H27 3.4556 no . 2_656 C50 H41 3.2663 no . 2_656 C50 H50 3.2807 no . 2_656 C50 H52 3.0523 no . 2_657 C51 H19 3.0784 no . 2_657 C51 H21 3.4061 no . 2_657 C51 H27 2.9162 no . 2_656 C52 H19 2.9918 no . 2_657 C52 H26 3.5607 no . 2_656 C52 H27 3.2292 no . 2_656 C52 H36 3.5822 no . 2_656 C53 H28 3.5388 no . 2_656 C53 H36 3.4866 no . 2_656 H3 F3 3.3219 no . . H3 F3 2.6437 no . 2_757 H3 C30 3.5277 no . 1_655 H3 C30 3.4615 no . 2_657 H3 C31 3.4043 no . 1_655 H3 H3 3.4115 no . 2_757 H3 H25 3.0232 no . 1_655 H3 H25 2.8092 no . 2_657 H3 H42 2.7658 no . 1_655 H3 H42 3.4973 no . 2_657 H19 C40 3.3548 no . 2_657 H19 C51 3.0784 no . 2_657 H19 C52 2.9918 no . 2_657 H19 H45 2.9446 no . 2_657 H19 H57 3.0752 no . 2_657 H19 H59B 2.7071 no . 2_657 H19 H59C 3.2527 no . 2_657 H21 C49 3.3267 no . 2_657 H21 C50 3.1003 no . 2_657 H21 C51 3.4061 no . 2_657 H21 H47 3.2803 no . 2_657 H21 H59B 3.5881 no . 2_657 H23 F1 3.2874 no . . H23 F5 2.3216 no . . H23 C45 3.3407 no . . H23 H62 3.0230 no . . H23 H63A 3.2790 no . 1_665 H23 H63B 3.3210 no . 1_665 H24 P3 3.5223 no . . H24 F3 3.0153 no . . H24 F5 2.3044 no . . H24 C37 3.4978 no . 2_767 H24 C46 3.3332 no . . H24 H49 2.8919 no . . H24 H51 2.6318 no . 2_767 H24 H59A 3.3168 no . . H25 F2 3.0179 no . 1_455 H25 F3 2.5276 no . 1_455 H25 C8 3.3235 no . 2_657 H25 H3 3.0232 no . 1_455 H25 H3 2.8092 no . 2_657 H25 H40 3.5375 no . 2_657 H25 H54 3.3317 no . 2_667 H26 P3 3.5484 no . 2_756 H26 F1 2.8416 no . 2_756 H26 F6 2.5488 no . 2_756 H26 C25 3.4083 no . 2_766 H26 C43 3.1645 no . 2_656 H26 C52 3.5607 no . 2_656 H26 H43 2.6018 no . 2_766 H26 H45 3.0449 no . 2_656 H26 H55 2.6795 no . 2_656 H26 H57 3.3815 no . 2_656 H27 C43 3.5082 no . 2_656 H27 C44 3.4826 no . 2_656 H27 C50 3.4556 no . 2_656 H27 C51 2.9162 no . 2_656 H27 C52 3.2292 no . 2_656 H27 H45 3.3670 no . 2_656 H27 H55 3.4099 no . 2_656 H27 H57 2.8684 no . 2_656 H27 H66 3.3344 no . 2_656 H28 C13 3.4788 no . 2_766 H28 C23 3.4853 no . 2_766 H28 C47 3.1188 no . 2_656 H28 C48 3.2858 no . 2_656 H28 C53 3.5388 no . 2_656 H28 H28 3.5337 no . 2_766 H28 H36 3.0409 no . 2_766 H28 H56 3.5283 no . 2_656 H28 H63A 2.3343 no . 2_656 H28 H63C 3.5149 no . 2_656 H29 F1 2.4394 no . 2_756 H29 C19 3.4444 no . 1_655 H29 H43 3.3888 no . 2_766 H29 H46 3.1874 no . 1_655 H29 H46 3.0382 no . 2_656 H29 H53 2.7335 no . 1_655 H31 F2 2.9909 no . 1_455 H31 C40 3.5723 no . . H31 C42 3.2993 no . . H31 H42A 2.6325 no . . H31 H54 3.3220 no . 2_667 H31 H59C 2.8696 no . . H33 H52 3.4335 no . 2_667 H36 C48 3.5595 no . 2_656 H36 C52 3.5822 no . 2_656 H36 C53 3.4866 no . 2_656 H36 H28 3.0409 no . 2_766 H38 F2 3.0849 no . 1_455 H38 C42 3.4632 no . . H38 C43 3.0917 no . . H38 H42A 3.2453 no . . H38 H55 2.5946 no . . H39 C35 3.4061 no . 2_767 H39 C36 3.2729 no . 2_767 H39 H39 3.4878 no . 2_767 H39 H58 3.2493 no . 2_767 H40 P3 3.4147 no . 2_757 H40 F3 2.6945 no . 2_757 H40 F6 2.4390 no . 2_757 H40 H25 3.5375 no . 2_657 H40 H42A 3.2630 no . 2_657 H40 H45 3.0100 no . 2_657 H40 H59C 3.1565 no . 2_657 H41 C49 3.3297 no . 2_656 H41 C50 3.2663 no . 2_656 H41 H47 3.2066 no . 2_656 H41 H50 3.4399 no . 2_666 H41 H60 3.3772 no . 1_565 H41 H60 3.3015 no . 2_656 H42 F3 2.6773 no . 2_657 H42 F4 2.9668 no . 2_657 H42 C8 3.4395 no . 1_455 H42 H3 2.7658 no . 1_455 H42 H3 3.4973 no . 2_657 H42 H48 3.2407 no . 2_667 H42 H49 2.8934 no . 2_657 H42 H54 3.5036 no . 2_667 H42A F2 2.5918 no . 1_455 H42A F6 3.0253 no . 1_455 H42A C29 3.4425 no . . H42A H31 2.6325 no . . H42A H38 3.2453 no . . H42A H40 3.2630 no . 2_657 H42A H57 3.3145 no . . H43 P3 3.5657 no . 1_565 H43 F1 3.2553 no . 1_565 H43 F4 2.9155 no . 1_565 H43 F6 2.6612 no . 1_565 H43 C12 3.4583 no . 2_766 H43 C13 3.0156 no . 2_766 H43 C19 3.4167 no . 2_666 H43 H26 2.6018 no . 2_766 H43 H29 3.3888 no . 2_766 H43 H45 2.8970 no . 1_665 H43 H50 3.2095 no . 2_666 H43 H53 2.6674 no . 2_666 H44 C38 3.5866 no . 2_667 H44 C39 3.3076 no . 2_667 H44 H44 2.7910 no . 2_667 H44 H54 3.2949 no . 2_667 H45 F6 2.9574 no . 1_455 H45 C6 3.5290 no . 2_657 H45 C7 3.5652 no . 2_657 H45 C25 3.0022 no . 1_445 H45 C26 3.3222 no . 1_445 H45 H19 2.9446 no . 2_657 H45 H26 3.0449 no . 2_656 H45 H27 3.3670 no . 2_656 H45 H40 3.0100 no . 2_657 H45 H43 2.8970 no . 1_445 H45 H48 3.4522 no . 1_445 H46 F1 2.6952 no . 1_455 H46 F2 3.1355 no . 1_455 H46 C12 3.5964 no . 2_656 H46 H29 3.1874 no . 1_455 H46 H29 3.0382 no . 2_656 H46 H55 3.4565 no . . H46 H63C 3.5622 no . 1_565 H47 C20 3.0037 no . 2_656 H47 C21 3.3293 no . 2_656 H47 C32 3.2393 no . 2_657 H47 C45 3.5444 no . . H47 C46 3.5912 no . . H47 H21 3.2803 no . 2_657 H47 H41 3.2066 no . 2_656 H47 H50 2.6013 no . 2_656 H47 H52 2.5136 no . 2_657 H47 H62 3.5498 no . . H48 F4 2.7796 no . 1_565 H48 F6 3.2180 no . 1_565 H48 C32 3.4173 no . 2_667 H48 H42 3.2407 no . 2_667 H48 H45 3.4522 no . 1_665 H48 H50 3.5019 no . 2_666 H48 H52 2.7240 no . 2_667 H49 F3 3.5932 no . . H49 F4 2.7927 no . . H49 F5 3.0886 no . . H49 C9 3.2338 no . . H49 C31 3.0306 no . 2_657 H49 C32 3.1368 no . 2_657 H49 H24 2.8919 no . . H49 H42 2.8934 no . 2_657 H49 H52 3.0842 no . 2_657 H49 H57 3.5645 no . . H50 C24 3.2883 no . 2_666 H50 C25 2.9856 no . 2_666 H50 C26 3.1833 no . 2_666 H50 C50 3.2807 no . 2_656 H50 H41 3.4399 no . 2_666 H50 H43 3.2095 no . 2_666 H50 H47 2.6013 no . 2_656 H50 H48 3.5019 no . 2_666 H50 H60 3.3472 no . 2_656 H51 C3 3.4587 no . 2_767 H51 C4 3.1572 no . 2_767 H51 C8 3.4277 no . 2_767 H51 C9 2.7740 no . 2_767 H51 H24 2.6318 no . 2_767 H51 H63B 2.8091 no . 2_657 H52 F4 3.4323 no . 2_657 H52 C26 3.3789 no . 2_667 H52 C50 3.0523 no . 2_657 H52 H33 3.4335 no . 2_667 H52 H47 2.5136 no . 2_657 H52 H48 2.7240 no . 2_667 H52 H49 3.0842 no . 2_657 H53 F1 2.9482 no . 2_656 H53 F4 3.0888 no . 2_656 H53 C12 3.3214 no . 1_455 H53 C25 3.1537 no . 2_666 H53 H29 2.7335 no . 1_455 H53 H43 2.6674 no . 2_666 H53 H62 3.0653 no . 2_656 H53 H63A 3.5565 no . 1_565 H53 H63C 3.4962 no . 1_565 H54 O1 2.9574 no . 2_667 H54 C5 3.5512 no . 2_667 H54 C28 2.9411 no . 2_667 H54 C29 2.8244 no . 2_667 H54 C30 2.8325 no . 2_667 H54 C31 2.9534 no . 2_667 H54 C32 3.0712 no . 2_667 H54 C33 3.0639 no . 2_667 H54 H25 3.3317 no . 2_667 H54 H31 3.3220 no . 2_667 H54 H42 3.5036 no . 2_667 H54 H44 3.2949 no . 2_667 H55 F2 3.5555 no . 1_455 H55 C13 2.9471 no . 2_656 H55 C14 3.3705 no . 2_656 H55 C17 3.1786 no . . H55 H26 2.6795 no . 2_656 H55 H27 3.4099 no . 2_656 H55 H38 2.5946 no . . H55 H46 3.4565 no . . H55 H57 3.5776 no . . H55 H66 3.2122 no . 2_656 H56 C22 3.3164 no . 1_445 H56 C23 3.3006 no . 1_445 H56 C24 3.3266 no . 1_445 H56 C25 3.3651 no . 1_445 H56 C26 3.3715 no . 1_445 H56 C27 3.3146 no . 1_445 H56 H28 3.5283 no . 2_656 H56 H58 3.2382 no . 2_657 H57 C41 2.8797 no . . H57 C42 2.8496 no . . H57 C43 3.0390 no . . H57 C44 3.1020 no . . H57 C45 3.1109 no . . H57 C46 3.0211 no . . H57 H19 3.0752 no . 2_657 H57 H26 3.3815 no . 2_656 H57 H27 2.8684 no . 2_656 H57 H42A 3.3145 no . . H57 H49 3.5645 no . . H57 H55 3.5776 no . . H57 H59B 3.4146 no . . H58 C2 3.3535 no . 2_767 H58 C3 3.0110 no . 2_767 H58 C4 3.2312 no . 2_767 H58 C35 3.4948 no . 2_767 H58 C47 3.5593 no . 2_657 H58 H39 3.2493 no . 2_767 H58 H56 3.2382 no . 2_657 H58 H63B 2.6807 no . 2_657 H59A C3 3.4359 no . . H59A C4 2.7076 no . . H59A C6 3.1184 no . . H59A C7 3.2269 no . . H59A C8 3.0849 no . . H59A C9 2.8357 no . . H59A C10 2.8741 no . . H59A C40 3.1458 no . 2_657 H59A H24 3.3168 no . . H59A H59A 3.2422 no . 2_657 H59A H59B 3.0118 no . 2_657 H59A H59C 2.6781 no . 2_657 H59B C6 2.9946 no . 2_657 H59B C7 3.5923 no . 2_657 H59B C10 3.5552 no . 2_657 H59B C28 3.1613 no . 2_657 H59B C29 3.2695 no . 2_657 H59B C30 3.3650 no . 2_657 H59B C31 3.3498 no . 2_657 H59B C32 3.2463 no . 2_657 H59B C33 3.1408 no . 2_657 H59B C40 3.3190 no . 2_657 H59B H19 2.7071 no . 2_657 H59B H21 3.5881 no . 2_657 H59B H57 3.4146 no . . H59B H59A 3.0118 no . 2_657 H59B H59B 3.5710 no . 2_657 H59B H59C 2.8796 no . 2_657 H59C C6 3.2349 no . 2_657 H59C C7 3.1697 no . 2_657 H59C C29 3.1589 no . . H59C C40 3.0195 no . 2_657 H59C H19 3.2527 no . 2_657 H59C H31 2.8696 no . . H59C H40 3.1565 no . 2_657 H59C H59A 2.6781 no . 2_657 H59C H59B 2.8796 no . 2_657 H59C H59C 2.9924 no . 2_657 H60 O1 3.1696 no . 1_545 H60 C21 3.3673 no . 1_545 H60 H41 3.3772 no . 1_545 H60 H41 3.3015 no . 2_656 H60 H50 3.3472 no . 2_656 H62 F1 3.5540 no . . H62 F4 2.8040 no . . H62 F5 3.1123 no . . H62 C11 3.2841 no . . H62 C18 3.5064 no . 2_656 H62 C19 3.1262 no . 2_656 H62 C20 3.5930 no . 2_656 H62 H23 3.0230 no . . H62 H47 3.5498 no . . H62 H53 3.0653 no . 2_656 H63A C1 3.2897 no . 1_445 H63A C11 3.0662 no . 1_445 H63A C12 3.3466 no . 1_445 H63A C24 3.1302 no . 2_656 H63A H23 3.2790 no . 1_445 H63A H28 2.3343 no . 2_656 H63A H53 3.5565 no . 1_545 H63B C1 3.5436 no . 1_445 H63B C11 3.4577 no . 1_445 H63B C36 2.8740 no . 2_657 H63B C37 2.9375 no . 2_657 H63B H23 3.3210 no . 1_445 H63B H51 2.8091 no . 2_657 H63B H58 2.6807 no . 2_657 H63C O1 3.1010 no . 1_545 H63C C17 3.4232 no . 1_545 H63C C18 3.1734 no . 1_545 H63C C19 3.1302 no . 1_545 H63C C20 3.3359 no . 1_545 H63C C21 3.5968 no . 1_545 H63C H28 3.5149 no . 2_656 H63C H46 3.5622 no . 1_545 H63C H53 3.4962 no . 1_545 H66 C11 3.5307 no . . H66 C14 3.5644 no . 2_656 H66 H27 3.3344 no . 2_656 H66 H55 3.2122 no . 2_656 H66 H66 3.2749 no . 2_656 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================