# Electronic Supplementary Material (ESI) for Catalysis Science & Technology # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Cat.Sci.Tech. _journal_coden_cambridge 1486 #TrackingRef 'ks605 MeDUPHOS Cl Cluster fertig.cif' #====================================================================== # 1. SUBMISSION DETAILS _publ_contact_author ; Hans-Joachim Drexler Leibniz-Institut f\"ur Katalyse e. V. an der Universit\"at Rostock Albert-Einstein-Str. 29a 18059 Rostock Germany ; _publ_contact_author_phone '049 381 1281 148' _publ_contact_author_fax '049 381 1281 51148' _publ_contact_author_email hans-joachim.drexler@catalysis.de _publ_contact_letter ; The actual main author is: Detlef Heller Leibniz-Institut fur Katalyse e. V. an der Universitat Rostock Albert-Einstein-Str. 29a 18059 Rostock Germany However, the x-ray investigations were performed by Dr. H.-J. Drexler. Please make use of his address in questions of the x-ray analysis. ; #====================================================================== # 2. TITLE AND AUTHOR LIST _publ_section_title ; Halide bridged trinuclear rhodium complexes and their inhibiting influence in catalysis ; # The loop structure below should contain the names and addresses of # all authors, in the required order of publication. Repeat as # necessary. loop_ _publ_author_name _publ_author_address 'Angelika Preetz' ; Leibniz-Institut f\"ur Katalyse e. V. an der Universit\"at Rostock Albert-Einstein-Str.29a 18059 Rostock Germany ; 'Christina Kohrt' ; Leibniz-Institut f\"ur Katalyse e. V. an der Universit\"at Rostock Albert-Einstein-Str.29a 18059 Rostock Germany ; 'Antje Meissner' ; Leibniz-Institut f\"ur Katalyse e. V. an der Universit\"at Rostock Albert-Einstein-Str.29a 18059 Rostock Germany ; 'Siping Wei' ; Leibniz-Institut f\"ur Katalyse e. V. an der Universit\"at Rostock Albert-Einstein-Str.29a 18059 Rostock Germany ; 'Hans-Joachim Drexler' ; Leibniz-Institut f\"ur Katalyse e. V. an der Universit\"at Rostock Albert-Einstein-Str.29a 18059 Rostock Germany ; 'Helmut Buschmann' ; Pharmaconsulting Aachen Ludwigsallee 21 52062 Aachen Germany ; ; D.Heller ; ; Leibniz-Institut f\"ur Katalyse e. V. an der Universit\"at Rostock Albert-Einstein-Str.29a 18059 Rostock Germany ; _publ_contact_author_name 'Hans-Joachim Drexler' #====================================================================== data_ks605a _database_code_depnum_ccdc_archive 'CCDC 883473' #TrackingRef 'ks605 MeDUPHOS Cl Cluster fertig.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H84 B Cl2 F4 P6 Rh3' _chemical_formula_weight 1385.47 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 41 21 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 14.483(2) _cell_length_b 14.483(2) _cell_length_c 58.042(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12175(3) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 16161 _cell_measurement_theta_min 1.39 _cell_measurement_theta_max 26.20 _exptl_crystal_description 'part of block' _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5664 _exptl_absorpt_coefficient_mu 1.095 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7077 _exptl_absorpt_correction_T_max 0.8155 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 130 mm ; _diffrn_reflns_number 74790 _diffrn_reflns_av_R_equivalents 0.0469 _diffrn_reflns_av_sigmaI/netI 0.0479 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -68 _diffrn_reflns_limit_l_max 67 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10153 _reflns_number_gt 8610 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.029(17) _refine_ls_number_reflns 10153 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0326 _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_ref 0.0432 _refine_ls_wR_factor_gt 0.0423 _refine_ls_goodness_of_fit_ref 0.876 _refine_ls_restrained_S_all 0.876 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 0.452262(18) 0.791800(17) 0.950902(5) 0.02597(7) Uani 1 1 d . . . Rh2 Rh 0.303335(18) 0.950307(18) 0.944029(5) 0.02721(7) Uani 1 1 d . . . Rh3 Rh 0.369825(17) 0.896388(17) 0.996250(5) 0.02493(7) Uani 1 1 d . . . P11 P 0.44188(6) 0.65477(6) 0.93565(2) 0.0297(2) Uani 1 1 d . . . P12 P 0.59928(6) 0.78083(6) 0.943927(19) 0.0288(2) Uani 1 1 d . . . P21 P 0.16287(6) 0.95084(7) 0.93059(2) 0.0314(2) Uani 1 1 d . . . P22 P 0.32355(7) 1.07222(6) 0.92273(2) 0.0333(3) Uani 1 1 d . . . P31 P 0.30908(6) 0.82933(6) 1.026167(19) 0.0281(2) Uani 1 1 d . . . P32 P 0.42612(6) 0.99349(6) 1.02107(2) 0.0280(2) Uani 1 1 d . . . Cl1 Cl 0.29311(5) 0.80411(5) 0.965800(16) 0.0271(2) Uani 1 1 d . . . Cl2 Cl 0.45577(5) 0.95551(5) 0.962813(16) 0.0277(2) Uani 1 1 d . . . C1 C 0.5559(2) 0.6088(2) 0.92842(7) 0.0308(9) Uani 1 1 d . . . C2 C 0.6293(2) 0.6677(2) 0.93244(7) 0.0310(10) Uani 1 1 d . . . C3 C 0.7191(2) 0.6380(3) 0.92718(8) 0.0392(11) Uani 1 1 d . . . H3A H 0.7688 0.6773 0.9298 0.047 Uiso 1 1 calc R . . C4 C 0.7346(3) 0.5511(3) 0.91817(8) 0.0445(11) Uani 1 1 d . . . H4A H 0.7946 0.5313 0.9152 0.053 Uiso 1 1 calc R . . C5 C 0.6615(3) 0.4941(3) 0.91355(8) 0.0429(12) Uani 1 1 d . . . H5A H 0.6720 0.4365 0.9070 0.052 Uiso 1 1 calc R . . C6 C 0.5722(3) 0.5214(2) 0.91858(8) 0.0359(10) Uani 1 1 d . . . H6A H 0.5230 0.4820 0.9155 0.043 Uiso 1 1 calc R . . C7 C 0.3755(2) 0.5660(2) 0.95176(7) 0.0354(10) Uani 1 1 d . . . H7A H 0.3349 0.5998 0.9623 0.042 Uiso 1 1 calc R . . C8 C 0.3120(3) 0.5205(3) 0.93380(8) 0.0472(12) Uani 1 1 d . . . H8A H 0.3446 0.4715 0.9258 0.057 Uiso 1 1 calc R . . H8B H 0.2580 0.4944 0.9412 0.057 Uiso 1 1 calc R . . C9 C 0.2839(3) 0.5956(3) 0.91704(8) 0.0485(12) Uani 1 1 d . . . H9A H 0.2441 0.6403 0.9245 0.058 Uiso 1 1 calc R . . H9B H 0.2512 0.5694 0.9040 0.058 Uiso 1 1 calc R . . C10 C 0.3736(2) 0.6415(3) 0.90911(7) 0.0403(10) Uani 1 1 d . . . H10A H 0.4060 0.5968 0.8994 0.048 Uiso 1 1 calc R . . C11 C 0.3623(3) 0.7288(3) 0.89508(8) 0.0559(13) Uani 1 1 d . . . H11A H 0.3266 0.7157 0.8815 0.084 Uiso 1 1 calc R . . H11B H 0.4219 0.7516 0.8907 0.084 Uiso 1 1 calc R . . H11C H 0.3310 0.7746 0.9041 0.084 Uiso 1 1 calc R . . C12 C 0.4305(3) 0.5000(3) 0.96649(8) 0.0495(13) Uani 1 1 d . . . H12A H 0.3892 0.4587 0.9743 0.074 Uiso 1 1 calc R . . H12B H 0.4656 0.5342 0.9776 0.074 Uiso 1 1 calc R . . H12C H 0.4716 0.4650 0.9569 0.074 Uiso 1 1 calc R . . C13 C 0.6791(2) 0.7987(3) 0.96822(7) 0.0371(10) Uani 1 1 d . . . H13A H 0.7264 0.7504 0.9674 0.044 Uiso 1 1 calc R . . C14 C 0.7263(3) 0.8910(3) 0.96339(9) 0.0524(13) Uani 1 1 d . . . H14A H 0.7837 0.8954 0.9719 0.063 Uiso 1 1 calc R . . H14B H 0.6866 0.9417 0.9679 0.063 Uiso 1 1 calc R . . C15 C 0.7452(3) 0.8945(3) 0.93762(9) 0.0526(13) Uani 1 1 d . . . H15A H 0.7648 0.9559 0.9331 0.063 Uiso 1 1 calc R . . H15B H 0.7932 0.8509 0.9335 0.063 Uiso 1 1 calc R . . C16 C 0.6547(2) 0.8694(2) 0.92579(7) 0.0349(10) Uani 1 1 d . . . H16A H 0.6154 0.9243 0.9267 0.042 Uiso 1 1 calc R . . C17 C 0.6339(3) 0.7925(3) 0.99182(8) 0.0478(12) Uani 1 1 d . . . H17A H 0.6797 0.8021 1.0035 0.072 Uiso 1 1 calc R . . H17B H 0.6067 0.7325 0.9937 0.072 Uiso 1 1 calc R . . H17C H 0.5869 0.8389 0.9931 0.072 Uiso 1 1 calc R . . C18 C 0.6627(3) 0.8457(3) 0.90038(8) 0.0484(12) Uani 1 1 d . . . H18A H 0.6917 0.8960 0.8924 0.073 Uiso 1 1 calc R . . H18B H 0.6023 0.8354 0.8941 0.073 Uiso 1 1 calc R . . H18C H 0.6993 0.7909 0.8986 0.073 Uiso 1 1 calc R . . C21 C 0.1436(3) 1.0465(3) 0.91100(7) 0.0356(10) Uani 1 1 d . . . C22 C 0.2195(3) 1.1017(2) 0.90697(7) 0.0346(10) Uani 1 1 d . . . C23 C 0.2129(3) 1.1759(3) 0.89143(8) 0.0484(12) Uani 1 1 d . . . H23A H 0.2638 1.2137 0.8888 0.058 Uiso 1 1 calc R . . C24 C 0.1307(3) 1.1925(3) 0.88012(8) 0.0557(13) Uani 1 1 d . . . H24A H 0.1266 1.2407 0.8696 0.067 Uiso 1 1 calc R . . C25 C 0.0550(3) 1.1378(3) 0.88443(9) 0.0558(13) Uani 1 1 d . . . H25A H -0.0003 1.1501 0.8769 0.067 Uiso 1 1 calc R . . C26 C 0.0596(3) 1.0657(3) 0.89966(8) 0.0464(12) Uani 1 1 d . . . H26A H 0.0077 1.0296 0.9025 0.056 Uiso 1 1 calc R . . C27 C 0.1199(3) 0.8455(3) 0.91630(8) 0.0434(11) Uani 1 1 d . . . H27A H 0.1576 0.7940 0.9219 0.052 Uiso 1 1 calc R . . C28 C 0.0220(3) 0.8308(3) 0.92571(11) 0.0697(17) Uani 1 1 d . . . H28A H -0.0220 0.8676 0.9171 0.084 Uiso 1 1 calc R . . H28B H 0.0045 0.7663 0.9244 0.084 Uiso 1 1 calc R . . C29 C 0.0234(3) 0.8597(4) 0.95040(11) 0.0745(17) Uani 1 1 d . . . H29A H 0.0589 0.8162 0.9595 0.089 Uiso 1 1 calc R . . H29B H -0.0390 0.8619 0.9565 0.089 Uiso 1 1 calc R . . C30 C 0.0672(3) 0.9548(3) 0.95147(9) 0.0526(13) Uani 1 1 d . . . H30A H 0.0217 0.9991 0.9456 0.063 Uiso 1 1 calc R . . C31 C 0.1248(3) 0.8439(3) 0.89041(10) 0.0715(16) Uani 1 1 d . . . H31A H 0.1016 0.7860 0.8848 0.107 Uiso 1 1 calc R . . H31B H 0.1878 0.8513 0.8856 0.107 Uiso 1 1 calc R . . H31C H 0.0883 0.8933 0.8843 0.107 Uiso 1 1 calc R . . C32 C 0.0958(3) 0.9869(4) 0.97545(9) 0.0839(19) Uani 1 1 d . . . H32A H 0.0427 0.9878 0.9854 0.126 Uiso 1 1 calc R . . H32B H 0.1215 1.0479 0.9745 0.126 Uiso 1 1 calc R . . H32C H 0.1412 0.9453 0.9816 0.126 Uiso 1 1 calc R . . C33 C 0.4167(3) 1.0689(3) 0.90110(8) 0.0454(11) Uani 1 1 d . . . H33A H 0.3945 1.1025 0.8875 0.054 Uiso 1 1 calc R . . C34 C 0.4936(3) 1.1262(3) 0.91170(9) 0.0658(15) Uani 1 1 d . . . H34A H 0.5249 1.0915 0.9237 0.079 Uiso 1 1 calc R . . H34B H 0.5385 1.1434 0.9001 0.079 Uiso 1 1 calc R . . C35 C 0.4478(3) 1.2118(3) 0.92177(9) 0.0666(14) Uani 1 1 d . . . H35A H 0.4245 1.2512 0.9095 0.080 Uiso 1 1 calc R . . H35B H 0.4917 1.2468 0.9309 0.080 Uiso 1 1 calc R . . C36 C 0.3681(3) 1.1777(3) 0.93694(8) 0.0474(12) Uani 1 1 d . . . H36A H 0.3961 1.1575 0.9515 0.057 Uiso 1 1 calc R . . C37 C 0.4445(3) 0.9725(3) 0.89302(9) 0.0683(15) Uani 1 1 d . . . H37A H 0.4926 0.9774 0.8817 0.102 Uiso 1 1 calc R . . H37B H 0.3919 0.9422 0.8863 0.102 Uiso 1 1 calc R . . H37C H 0.4663 0.9372 0.9059 0.102 Uiso 1 1 calc R . . C38 C 0.2958(3) 1.2502(3) 0.94334(9) 0.0687(15) Uani 1 1 d . . . H38A H 0.3254 1.3014 0.9508 0.103 Uiso 1 1 calc R . . H38B H 0.2512 1.2234 0.9536 0.103 Uiso 1 1 calc R . . H38C H 0.2652 1.2714 0.9296 0.103 Uiso 1 1 calc R . . C41 C 0.3314(2) 0.8923(2) 1.05268(7) 0.0309(10) Uani 1 1 d . . . C42 C 0.3875(2) 0.9702(2) 1.05020(7) 0.0304(9) Uani 1 1 d . . . C43 C 0.4082(3) 1.0236(3) 1.06961(8) 0.0392(11) Uani 1 1 d . . . H43A H 0.4466 1.0748 1.0682 0.047 Uiso 1 1 calc R . . C44 C 0.3724(3) 1.0013(3) 1.09072(8) 0.0471(11) Uani 1 1 d . . . H44A H 0.3845 1.0385 1.1034 0.057 Uiso 1 1 calc R . . C45 C 0.3185(3) 0.9238(3) 1.09304(8) 0.0427(11) Uani 1 1 d . . . H45A H 0.2956 0.9082 1.1075 0.051 Uiso 1 1 calc R . . C46 C 0.2975(3) 0.8685(3) 1.07441(8) 0.0401(10) Uani 1 1 d . . . H46A H 0.2614 0.8160 1.0763 0.048 Uiso 1 1 calc R . . C47 C 0.1840(2) 0.8001(2) 1.02525(7) 0.0351(10) Uani 1 1 d . . . H47A H 0.1671 0.7964 1.0089 0.042 Uiso 1 1 calc R . . C48 C 0.1770(3) 0.7017(3) 1.03484(8) 0.0510(12) Uani 1 1 d . . . H48A H 0.1221 0.6712 1.0290 0.061 Uiso 1 1 calc R . . H48B H 0.1743 0.7028 1.0515 0.061 Uiso 1 1 calc R . . C49 C 0.2636(3) 0.6518(3) 1.02665(9) 0.0531(14) Uani 1 1 d . . . H49A H 0.2681 0.5918 1.0340 0.064 Uiso 1 1 calc R . . H49B H 0.2612 0.6427 1.0101 0.064 Uiso 1 1 calc R . . C50 C 0.3460(3) 0.7100(2) 1.03291(8) 0.0371(10) Uani 1 1 d . . . H50A H 0.3548 0.7058 1.0496 0.044 Uiso 1 1 calc R . . C51 C 0.1200(2) 0.8710(3) 1.03606(8) 0.0531(12) Uani 1 1 d . . . H51A H 0.0572 0.8508 1.0345 0.080 Uiso 1 1 calc R . . H51B H 0.1275 0.9293 1.0284 0.080 Uiso 1 1 calc R . . H51C H 0.1348 0.8779 1.0521 0.080 Uiso 1 1 calc R . . C52 C 0.4362(3) 0.6831(3) 1.02145(9) 0.0589(14) Uani 1 1 d . . . H52A H 0.4523 0.6213 1.0258 0.088 Uiso 1 1 calc R . . H52B H 0.4840 0.7247 1.0262 0.088 Uiso 1 1 calc R . . H52C H 0.4292 0.6863 1.0050 0.088 Uiso 1 1 calc R . . C53 C 0.4027(2) 1.1177(2) 1.01697(7) 0.0372(10) Uani 1 1 d . . . H53A H 0.3891 1.1442 1.0321 0.045 Uiso 1 1 calc R . . C54 C 0.4947(3) 1.1573(2) 1.00893(8) 0.0464(12) Uani 1 1 d . . . H54A H 0.5039 1.1445 0.9927 0.056 Uiso 1 1 calc R . . H54B H 0.4958 1.2236 1.0112 0.056 Uiso 1 1 calc R . . C55 C 0.5699(2) 1.1119(2) 1.02306(8) 0.0462(12) Uani 1 1 d . . . H55A H 0.5671 1.1329 1.0389 0.055 Uiso 1 1 calc R . . H55B H 0.6302 1.1270 1.0169 0.055 Uiso 1 1 calc R . . C56 C 0.5531(2) 1.0077(2) 1.02183(7) 0.0351(10) Uani 1 1 d . . . H56A H 0.5762 0.9874 1.0068 0.042 Uiso 1 1 calc R . . C57 C 0.3213(3) 1.1386(3) 1.00126(8) 0.0499(12) Uani 1 1 d . . . H57A H 0.3127 1.2042 1.0003 0.075 Uiso 1 1 calc R . . H57B H 0.2666 1.1105 1.0074 0.075 Uiso 1 1 calc R . . H57C H 0.3333 1.1142 0.9862 0.075 Uiso 1 1 calc R . . C58 C 0.6040(3) 0.9505(3) 1.03993(8) 0.0478(11) Uani 1 1 d . . . H58A H 0.6691 0.9621 1.0388 0.072 Uiso 1 1 calc R . . H58B H 0.5924 0.8861 1.0373 0.072 Uiso 1 1 calc R . . H58C H 0.5826 0.9672 1.0550 0.072 Uiso 1 1 calc R . . B1 B 0.2809(4) 0.4156(4) 0.86746(12) 0.0566(17) Uani 1 1 d . . . F1 F 0.20062(17) 0.43888(17) 0.87806(5) 0.0725(8) Uani 1 1 d . . . F2 F 0.2593(3) 0.3681(3) 0.84824(7) 0.1382(17) Uani 1 1 d . . . F3 F 0.33352(19) 0.3611(2) 0.88125(7) 0.1113(14) Uani 1 1 d . . . F4 F 0.33107(18) 0.49321(19) 0.86207(6) 0.0819(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02646(14) 0.02462(14) 0.02683(19) -0.00089(13) 0.00092(13) 0.00173(11) Rh2 0.02930(15) 0.02630(15) 0.0260(2) 0.00317(13) -0.00016(13) 0.00246(12) Rh3 0.02699(14) 0.02515(15) 0.02265(19) 0.00032(13) 0.00087(12) -0.00149(11) P11 0.0301(5) 0.0278(5) 0.0313(8) -0.0018(4) -0.0008(5) 0.0013(4) P12 0.0290(5) 0.0298(5) 0.0277(7) -0.0025(4) 0.0001(5) 0.0021(4) P21 0.0305(5) 0.0343(5) 0.0294(8) 0.0002(5) 0.0010(4) 0.0058(4) P22 0.0364(6) 0.0308(5) 0.0328(8) 0.0068(5) -0.0006(5) 0.0029(4) P31 0.0298(5) 0.0291(5) 0.0253(7) 0.0010(4) 0.0006(4) -0.0041(4) P32 0.0304(5) 0.0275(5) 0.0261(7) -0.0020(4) 0.0005(4) -0.0035(4) Cl1 0.0284(4) 0.0265(4) 0.0262(6) 0.0008(4) 0.0006(4) -0.0011(3) Cl2 0.0302(4) 0.0260(4) 0.0269(6) 0.0017(4) 0.0023(4) -0.0020(4) C1 0.037(2) 0.0273(18) 0.028(3) -0.0001(17) 0.0025(18) 0.0031(16) C2 0.0312(19) 0.0346(19) 0.027(3) 0.0013(17) -0.0008(17) 0.0076(16) C3 0.030(2) 0.043(2) 0.045(3) -0.002(2) 0.0024(19) 0.0022(17) C4 0.040(2) 0.047(2) 0.047(3) -0.009(2) 0.005(2) 0.0153(19) C5 0.053(3) 0.040(2) 0.036(3) -0.008(2) 0.002(2) 0.016(2) C6 0.043(2) 0.029(2) 0.035(3) -0.0026(18) 0.0014(19) 0.0026(16) C7 0.037(2) 0.0291(19) 0.040(3) -0.0015(19) -0.0018(19) -0.0003(15) C8 0.042(2) 0.039(2) 0.061(4) -0.009(2) 0.006(2) -0.0040(18) C9 0.040(2) 0.046(2) 0.059(4) -0.014(2) -0.013(2) -0.0028(19) C10 0.040(2) 0.042(2) 0.040(3) -0.008(2) -0.006(2) 0.0016(17) C11 0.063(3) 0.055(3) 0.050(4) 0.005(2) -0.023(3) 0.003(2) C12 0.058(3) 0.038(2) 0.053(4) 0.010(2) 0.005(2) 0.0017(19) C13 0.031(2) 0.042(2) 0.039(3) -0.007(2) -0.0028(18) 0.0077(16) C14 0.051(3) 0.052(3) 0.055(4) -0.011(2) -0.010(2) -0.012(2) C15 0.047(3) 0.051(3) 0.060(4) 0.003(3) -0.004(2) -0.020(2) C16 0.035(2) 0.037(2) 0.033(3) -0.0024(19) 0.0084(18) -0.0028(16) C17 0.047(2) 0.057(3) 0.039(3) -0.008(2) -0.003(2) 0.021(2) C18 0.046(2) 0.048(2) 0.051(4) 0.001(2) 0.012(2) -0.0073(18) C21 0.039(2) 0.034(2) 0.035(3) -0.002(2) -0.0069(19) 0.0113(17) C22 0.048(2) 0.032(2) 0.024(3) 0.0020(18) -0.0012(19) 0.0078(18) C23 0.059(3) 0.039(2) 0.048(4) 0.008(2) 0.001(2) 0.011(2) C24 0.074(3) 0.053(3) 0.040(4) 0.012(2) -0.016(3) 0.025(3) C25 0.054(3) 0.055(3) 0.058(4) 0.006(3) -0.014(3) 0.029(2) C26 0.045(2) 0.049(3) 0.045(4) 0.001(2) -0.009(2) 0.0107(19) C27 0.042(2) 0.043(2) 0.044(4) -0.002(2) -0.008(2) -0.0009(18) C28 0.055(3) 0.064(3) 0.090(5) 0.012(3) -0.014(3) -0.020(2) C29 0.038(3) 0.111(4) 0.074(5) 0.030(4) 0.011(3) -0.002(3) C30 0.041(2) 0.067(3) 0.050(4) 0.008(3) 0.001(2) 0.018(2) C31 0.082(4) 0.066(3) 0.067(5) -0.023(3) -0.019(3) 0.011(3) C32 0.073(4) 0.144(5) 0.035(4) -0.008(4) 0.002(3) 0.043(3) C33 0.047(3) 0.048(3) 0.041(3) 0.020(2) 0.007(2) 0.0050(18) C34 0.050(3) 0.082(4) 0.065(4) 0.032(3) 0.010(3) -0.009(3) C35 0.075(3) 0.061(3) 0.064(4) 0.018(3) -0.010(3) -0.022(3) C36 0.062(3) 0.040(2) 0.040(4) 0.011(2) -0.007(2) -0.007(2) C37 0.079(3) 0.061(3) 0.065(4) 0.019(3) 0.024(3) 0.025(2) C38 0.109(4) 0.036(2) 0.061(4) -0.004(2) -0.007(3) 0.014(2) C41 0.0283(18) 0.0341(19) 0.030(3) -0.0023(18) 0.0026(17) 0.0001(15) C42 0.034(2) 0.037(2) 0.020(3) -0.0027(17) -0.0007(17) -0.0016(16) C43 0.042(2) 0.044(2) 0.032(3) -0.008(2) -0.005(2) -0.0084(18) C44 0.052(3) 0.064(3) 0.025(3) -0.008(2) -0.002(2) -0.007(2) C45 0.053(3) 0.058(3) 0.017(3) 0.001(2) -0.001(2) -0.0017(19) C46 0.042(2) 0.052(2) 0.026(3) 0.006(2) 0.001(2) -0.0075(19) C47 0.031(2) 0.044(2) 0.030(3) 0.003(2) -0.0028(17) -0.0079(17) C48 0.053(3) 0.048(3) 0.052(4) 0.002(2) -0.001(2) -0.022(2) C49 0.063(3) 0.032(2) 0.065(4) 0.011(2) -0.004(3) -0.015(2) C50 0.044(2) 0.040(2) 0.027(3) 0.005(2) -0.0031(19) -0.0023(17) C51 0.031(2) 0.065(3) 0.063(4) 0.003(3) 0.004(2) 0.0013(19) C52 0.062(3) 0.047(3) 0.068(4) 0.006(2) 0.005(3) 0.017(2) C53 0.046(2) 0.034(2) 0.032(3) -0.0052(18) 0.004(2) -0.0023(17) C54 0.055(3) 0.028(2) 0.056(4) -0.001(2) 0.009(2) -0.0119(17) C55 0.041(2) 0.037(2) 0.061(4) -0.003(2) 0.006(2) -0.0102(17) C56 0.0305(19) 0.038(2) 0.036(3) -0.0026(18) 0.0008(19) -0.0028(17) C57 0.058(3) 0.043(2) 0.049(4) 0.001(2) 0.000(2) 0.0166(19) C58 0.042(2) 0.057(3) 0.044(3) -0.003(2) -0.005(2) 0.002(2) B1 0.062(3) 0.044(3) 0.064(5) -0.004(3) 0.003(3) 0.009(3) F1 0.0581(16) 0.0700(17) 0.089(3) -0.0186(16) 0.0184(16) 0.0037(13) F2 0.165(4) 0.144(3) 0.105(4) -0.082(3) 0.013(3) 0.014(3) F3 0.0701(19) 0.100(2) 0.164(4) 0.083(2) 0.006(2) 0.0147(16) F4 0.0641(18) 0.0680(18) 0.113(3) 0.0296(18) 0.0129(18) 0.0070(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P12 2.1733(10) . ? Rh1 P11 2.1783(10) . ? Rh1 Cl1 2.4684(9) . ? Rh1 Cl2 2.4703(9) . ? Rh1 Rh2 3.1752(6) . ? Rh2 P21 2.1789(10) . ? Rh2 P22 2.1753(10) . ? Rh2 Cl2 2.4635(9) . ? Rh2 Cl1 2.4702(9) . ? Rh3 P32 2.1721(11) . ? Rh3 P31 2.1754(11) . ? Rh3 Cl2 2.4596(10) . ? Rh3 Cl1 2.4788(10) . ? P11 C1 1.830(4) . ? P11 C10 1.841(4) . ? P11 C7 1.858(4) . ? P12 C2 1.821(3) . ? P12 C13 1.841(4) . ? P12 C16 1.843(4) . ? P21 C21 1.814(4) . ? P21 C27 1.845(4) . ? P21 C30 1.842(4) . ? P22 C22 1.814(4) . ? P22 C33 1.843(4) . ? P22 C36 1.853(4) . ? P31 C41 1.818(4) . ? P31 C47 1.861(3) . ? P31 C50 1.850(4) . ? P32 C42 1.813(4) . ? P32 C53 1.846(3) . ? P32 C56 1.852(4) . ? C1 C2 1.383(5) . ? C1 C6 1.409(5) . ? C2 C3 1.404(5) . ? C3 C4 1.382(5) . ? C3 H3A 0.9300 . ? C4 C5 1.369(6) . ? C4 H4A 0.9300 . ? C5 C6 1.385(5) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C12 1.510(5) . ? C7 C8 1.537(5) . ? C7 H7A 0.9800 . ? C8 C9 1.515(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.530(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.513(5) . ? C10 H10A 0.9800 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C17 1.520(6) . ? C13 C14 1.528(5) . ? C13 H13A 0.9800 . ? C14 C15 1.521(6) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.524(5) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C18 1.518(5) . ? C16 H16A 0.9800 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C21 C22 1.379(5) . ? C21 C26 1.411(5) . ? C22 C23 1.406(5) . ? C23 C24 1.380(6) . ? C23 H23A 0.9300 . ? C24 C25 1.375(6) . ? C24 H24A 0.9300 . ? C25 C26 1.370(6) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C31 1.505(6) . ? C27 C28 1.534(6) . ? C27 H27A 0.9800 . ? C28 C29 1.493(7) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.517(7) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C32 1.525(7) . ? C30 H30A 0.9800 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C37 1.527(6) . ? C33 C34 1.520(6) . ? C33 H33A 0.9800 . ? C34 C35 1.524(6) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.533(6) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C38 1.529(5) . ? C36 H36A 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C41 C46 1.396(5) . ? C41 C42 1.398(5) . ? C42 C43 1.400(5) . ? C43 C44 1.369(6) . ? C43 H43A 0.9300 . ? C44 C45 1.375(5) . ? C44 H44A 0.9300 . ? C45 C46 1.380(5) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 C51 1.520(5) . ? C47 C48 1.533(5) . ? C47 H47A 0.9800 . ? C48 C49 1.524(6) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C50 1.506(5) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C52 1.517(6) . ? C50 H50A 0.9800 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.524(5) . ? C53 C57 1.521(5) . ? C53 H53A 0.9800 . ? C54 C55 1.513(6) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 C56 1.529(5) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 C58 1.528(5) . ? C56 H56A 0.9800 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? B1 F3 1.358(6) . ? B1 F2 1.348(7) . ? B1 F4 1.374(6) . ? B1 F1 1.359(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P12 Rh1 P11 85.72(4) . . ? P12 Rh1 Cl1 170.23(4) . . ? P11 Rh1 Cl1 98.26(3) . . ? P12 Rh1 Cl2 95.86(3) . . ? P11 Rh1 Cl2 171.74(4) . . ? Cl1 Rh1 Cl2 81.48(3) . . ? P12 Rh1 Rh2 134.03(3) . . ? P11 Rh1 Rh2 124.11(3) . . ? Cl1 Rh1 Rh2 50.01(2) . . ? Cl2 Rh1 Rh2 49.85(2) . . ? P21 Rh2 P22 85.37(4) . . ? P21 Rh2 Cl2 174.35(4) . . ? P22 Rh2 Cl2 96.09(4) . . ? P21 Rh2 Cl1 97.48(4) . . ? P22 Rh2 Cl1 174.02(4) . . ? Cl2 Rh2 Cl1 81.58(3) . . ? P21 Rh2 Rh1 132.99(3) . . ? P22 Rh2 Rh1 124.53(3) . . ? Cl2 Rh2 Rh1 50.04(2) . . ? Cl1 Rh2 Rh1 49.96(2) . . ? P32 Rh3 P31 84.92(4) . . ? P32 Rh3 Cl2 96.20(4) . . ? P31 Rh3 Cl2 171.87(3) . . ? P32 Rh3 Cl1 171.99(3) . . ? P31 Rh3 Cl1 98.46(4) . . ? Cl2 Rh3 Cl1 81.49(3) . . ? C1 P11 C10 104.78(18) . . ? C1 P11 C7 109.33(16) . . ? C10 P11 C7 94.04(18) . . ? C1 P11 Rh1 111.25(12) . . ? C10 P11 Rh1 118.18(12) . . ? C7 P11 Rh1 117.51(14) . . ? C2 P12 C13 104.87(17) . . ? C2 P12 C16 108.22(18) . . ? C13 P12 C16 93.82(18) . . ? C2 P12 Rh1 111.59(12) . . ? C13 P12 Rh1 117.52(13) . . ? C16 P12 Rh1 118.82(12) . . ? C21 P21 C27 107.3(2) . . ? C21 P21 C30 105.88(19) . . ? C27 P21 C30 93.9(2) . . ? C21 P21 Rh2 111.75(13) . . ? C27 P21 Rh2 118.23(13) . . ? C30 P21 Rh2 117.82(16) . . ? C22 P22 C33 105.7(2) . . ? C22 P22 C36 108.63(18) . . ? C33 P22 C36 94.0(2) . . ? C22 P22 Rh2 111.47(13) . . ? C33 P22 Rh2 117.67(12) . . ? C36 P22 Rh2 117.60(15) . . ? C41 P31 C47 108.14(17) . . ? C41 P31 C50 103.77(18) . . ? C47 P31 C50 94.29(17) . . ? C41 P31 Rh3 112.33(12) . . ? C47 P31 Rh3 118.18(14) . . ? C50 P31 Rh3 117.96(14) . . ? C42 P32 C53 104.20(17) . . ? C42 P32 C56 107.76(18) . . ? C53 P32 C56 94.41(16) . . ? C42 P32 Rh3 112.47(12) . . ? C53 P32 Rh3 118.46(14) . . ? C56 P32 Rh3 117.44(13) . . ? Rh1 Cl1 Rh2 80.02(3) . . ? Rh1 Cl1 Rh3 82.54(3) . . ? Rh2 Cl1 Rh3 82.86(3) . . ? Rh3 Cl2 Rh2 83.39(3) . . ? Rh3 Cl2 Rh1 82.89(3) . . ? Rh2 Cl2 Rh1 80.11(3) . . ? C2 C1 C6 119.6(3) . . ? C2 C1 P11 115.5(3) . . ? C6 C1 P11 124.8(3) . . ? C1 C2 C3 119.1(3) . . ? C1 C2 P12 115.7(3) . . ? C3 C2 P12 125.2(3) . . ? C4 C3 C2 120.9(4) . . ? C4 C3 H3A 119.6 . . ? C2 C3 H3A 119.6 . . ? C5 C4 C3 119.8(4) . . ? C5 C4 H4A 120.1 . . ? C3 C4 H4A 120.1 . . ? C4 C5 C6 120.6(4) . . ? C4 C5 H5A 119.7 . . ? C6 C5 H5A 119.7 . . ? C5 C6 C1 119.9(3) . . ? C5 C6 H6A 120.1 . . ? C1 C6 H6A 120.1 . . ? C12 C7 C8 115.3(3) . . ? C12 C7 P11 116.7(3) . . ? C8 C7 P11 105.4(3) . . ? C12 C7 H7A 106.2 . . ? C8 C7 H7A 106.2 . . ? P11 C7 H7A 106.2 . . ? C9 C8 C7 106.8(3) . . ? C9 C8 H8A 110.4 . . ? C7 C8 H8A 110.4 . . ? C9 C8 H8B 110.4 . . ? C7 C8 H8B 110.4 . . ? H8A C8 H8B 108.6 . . ? C8 C9 C10 106.1(3) . . ? C8 C9 H9A 110.5 . . ? C10 C9 H9A 110.5 . . ? C8 C9 H9B 110.5 . . ? C10 C9 H9B 110.5 . . ? H9A C9 H9B 108.7 . . ? C11 C10 C9 115.7(3) . . ? C11 C10 P11 114.9(3) . . ? C9 C10 P11 104.5(3) . . ? C11 C10 H10A 107.1 . . ? C9 C10 H10A 107.1 . . ? P11 C10 H10A 107.1 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C17 C13 C14 114.2(4) . . ? C17 C13 P12 114.3(3) . . ? C14 C13 P12 105.3(3) . . ? C17 C13 H13A 107.6 . . ? C14 C13 H13A 107.6 . . ? P12 C13 H13A 107.6 . . ? C13 C14 C15 106.9(3) . . ? C13 C14 H14A 110.3 . . ? C15 C14 H14A 110.3 . . ? C13 C14 H14B 110.3 . . ? C15 C14 H14B 110.3 . . ? H14A C14 H14B 108.6 . . ? C16 C15 C14 106.3(3) . . ? C16 C15 H15A 110.5 . . ? C14 C15 H15A 110.5 . . ? C16 C15 H15B 110.5 . . ? C14 C15 H15B 110.5 . . ? H15A C15 H15B 108.7 . . ? C18 C16 C15 115.2(3) . . ? C18 C16 P12 115.6(3) . . ? C15 C16 P12 106.5(3) . . ? C18 C16 H16A 106.3 . . ? C15 C16 H16A 106.3 . . ? P12 C16 H16A 106.3 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C22 C21 C26 119.6(4) . . ? C22 C21 P21 115.3(3) . . ? C26 C21 P21 125.1(3) . . ? C21 C22 C23 119.9(4) . . ? C21 C22 P22 116.1(3) . . ? C23 C22 P22 124.0(3) . . ? C24 C23 C22 119.7(4) . . ? C24 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? C23 C24 C25 120.1(4) . . ? C23 C24 H24A 120.0 . . ? C25 C24 H24A 120.0 . . ? C26 C25 C24 121.2(4) . . ? C26 C25 H25A 119.4 . . ? C24 C25 H25A 119.4 . . ? C25 C26 C21 119.5(4) . . ? C25 C26 H26A 120.2 . . ? C21 C26 H26A 120.2 . . ? C31 C27 C28 113.4(4) . . ? C31 C27 P21 116.5(3) . . ? C28 C27 P21 105.5(3) . . ? C31 C27 H27A 107.0 . . ? C28 C27 H27A 107.0 . . ? P21 C27 H27A 107.0 . . ? C29 C28 C27 106.9(4) . . ? C29 C28 H28A 110.3 . . ? C27 C28 H28A 110.3 . . ? C29 C28 H28B 110.3 . . ? C27 C28 H28B 110.3 . . ? H28A C28 H28B 108.6 . . ? C28 C29 C30 107.5(4) . . ? C28 C29 H29A 110.2 . . ? C30 C29 H29A 110.2 . . ? C28 C29 H29B 110.2 . . ? C30 C29 H29B 110.2 . . ? H29A C29 H29B 108.5 . . ? C29 C30 C32 115.3(5) . . ? C29 C30 P21 105.1(3) . . ? C32 C30 P21 114.0(3) . . ? C29 C30 H30A 107.4 . . ? C32 C30 H30A 107.4 . . ? P21 C30 H30A 107.4 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C37 C33 C34 115.5(4) . . ? C37 C33 P22 115.2(3) . . ? C34 C33 P22 104.3(3) . . ? C37 C33 H33A 107.1 . . ? C34 C33 H33A 107.1 . . ? P22 C33 H33A 107.1 . . ? C35 C34 C33 106.3(4) . . ? C35 C34 H34A 110.5 . . ? C33 C34 H34A 110.5 . . ? C35 C34 H34B 110.5 . . ? C33 C34 H34B 110.5 . . ? H34A C34 H34B 108.7 . . ? C34 C35 C36 106.6(4) . . ? C34 C35 H35A 110.4 . . ? C36 C35 H35A 110.4 . . ? C34 C35 H35B 110.4 . . ? C36 C35 H35B 110.4 . . ? H35A C35 H35B 108.6 . . ? C35 C36 C38 115.7(4) . . ? C35 C36 P22 105.8(3) . . ? C38 C36 P22 115.8(3) . . ? C35 C36 H36A 106.2 . . ? C38 C36 H36A 106.2 . . ? P22 C36 H36A 106.2 . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C46 C41 C42 119.8(4) . . ? C46 C41 P31 125.3(3) . . ? C42 C41 P31 114.9(3) . . ? C41 C42 C43 119.2(4) . . ? C41 C42 P32 115.2(3) . . ? C43 C42 P32 125.6(3) . . ? C44 C43 C42 120.6(4) . . ? C44 C43 H43A 119.7 . . ? C42 C43 H43A 119.7 . . ? C43 C44 C45 119.7(4) . . ? C43 C44 H44A 120.1 . . ? C45 C44 H44A 120.1 . . ? C44 C45 C46 121.5(4) . . ? C44 C45 H45A 119.3 . . ? C46 C45 H45A 119.3 . . ? C41 C46 C45 119.2(4) . . ? C41 C46 H46A 120.4 . . ? C45 C46 H46A 120.4 . . ? C51 C47 C48 116.0(3) . . ? C51 C47 P31 115.3(3) . . ? C48 C47 P31 105.4(2) . . ? C51 C47 H47A 106.5 . . ? C48 C47 H47A 106.5 . . ? P31 C47 H47A 106.5 . . ? C47 C48 C49 105.9(3) . . ? C47 C48 H48A 110.6 . . ? C49 C48 H48A 110.6 . . ? C47 C48 H48B 110.6 . . ? C49 C48 H48B 110.6 . . ? H48A C48 H48B 108.7 . . ? C50 C49 C48 108.1(3) . . ? C50 C49 H49A 110.1 . . ? C48 C49 H49A 110.1 . . ? C50 C49 H49B 110.1 . . ? C48 C49 H49B 110.1 . . ? H49A C49 H49B 108.4 . . ? C49 C50 C52 115.6(4) . . ? C49 C50 P31 104.1(3) . . ? C52 C50 P31 113.3(3) . . ? C49 C50 H50A 107.8 . . ? C52 C50 H50A 107.8 . . ? P31 C50 H50A 107.8 . . ? C47 C51 H51A 109.5 . . ? C47 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C47 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C57 114.8(3) . . ? C54 C53 P32 104.2(2) . . ? C57 C53 P32 114.4(3) . . ? C54 C53 H53A 107.7 . . ? C57 C53 H53A 107.7 . . ? P32 C53 H53A 107.7 . . ? C55 C54 C53 107.4(3) . . ? C55 C54 H54A 110.2 . . ? C53 C54 H54A 110.2 . . ? C55 C54 H54B 110.2 . . ? C53 C54 H54B 110.2 . . ? H54A C54 H54B 108.5 . . ? C54 C55 C56 106.8(3) . . ? C54 C55 H55A 110.4 . . ? C56 C55 H55A 110.4 . . ? C54 C55 H55B 110.4 . . ? C56 C55 H55B 110.4 . . ? H55A C55 H55B 108.6 . . ? C55 C56 C58 115.3(3) . . ? C55 C56 P32 105.6(2) . . ? C58 C56 P32 115.8(3) . . ? C55 C56 H56A 106.5 . . ? C58 C56 H56A 106.5 . . ? P32 C56 H56A 106.5 . . ? C53 C57 H57A 109.5 . . ? C53 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C53 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? F3 B1 F2 108.8(4) . . ? F3 B1 F4 108.3(4) . . ? F2 B1 F4 110.6(6) . . ? F3 B1 F1 110.9(5) . . ? F2 B1 F1 107.6(5) . . ? F4 B1 F1 110.6(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P12 Rh1 Rh2 P21 135.40(6) . . . . ? P11 Rh1 Rh2 P21 13.44(6) . . . . ? Cl1 Rh1 Rh2 P21 -56.59(5) . . . . ? Cl2 Rh1 Rh2 P21 -173.63(5) . . . . ? P12 Rh1 Rh2 P22 14.91(6) . . . . ? P11 Rh1 Rh2 P22 -107.05(5) . . . . ? Cl1 Rh1 Rh2 P22 -177.08(5) . . . . ? Cl2 Rh1 Rh2 P22 65.89(5) . . . . ? P12 Rh1 Rh2 Cl2 -50.97(5) . . . . ? P11 Rh1 Rh2 Cl2 -172.93(5) . . . . ? Cl1 Rh1 Rh2 Cl2 117.04(4) . . . . ? P12 Rh1 Rh2 Cl1 -168.01(5) . . . . ? P11 Rh1 Rh2 Cl1 70.03(5) . . . . ? Cl2 Rh1 Rh2 Cl1 -117.04(4) . . . . ? P12 Rh1 P11 C1 4.31(14) . . . . ? Cl1 Rh1 P11 C1 -166.71(14) . . . . ? Cl2 Rh1 P11 C1 105.7(3) . . . . ? Rh2 Rh1 P11 C1 146.60(13) . . . . ? P12 Rh1 P11 C10 -116.95(15) . . . . ? Cl1 Rh1 P11 C10 72.03(15) . . . . ? Cl2 Rh1 P11 C10 -15.6(3) . . . . ? Rh2 Rh1 P11 C10 25.34(16) . . . . ? P12 Rh1 P11 C7 131.39(14) . . . . ? Cl1 Rh1 P11 C7 -39.63(14) . . . . ? Cl2 Rh1 P11 C7 -127.2(3) . . . . ? Rh2 Rh1 P11 C7 -86.32(14) . . . . ? P11 Rh1 P12 C2 -4.60(15) . . . . ? Cl1 Rh1 P12 C2 109.9(2) . . . . ? Cl2 Rh1 P12 C2 -176.47(15) . . . . ? Rh2 Rh1 P12 C2 -139.82(14) . . . . ? P11 Rh1 P12 C13 -125.76(14) . . . . ? Cl1 Rh1 P12 C13 -11.3(3) . . . . ? Cl2 Rh1 P12 C13 62.38(14) . . . . ? Rh2 Rh1 P12 C13 99.03(14) . . . . ? P11 Rh1 P12 C16 122.38(16) . . . . ? Cl1 Rh1 P12 C16 -123.1(2) . . . . ? Cl2 Rh1 P12 C16 -49.49(16) . . . . ? Rh2 Rh1 P12 C16 -12.84(17) . . . . ? P22 Rh2 P21 C21 -0.68(15) . . . . ? Cl2 Rh2 P21 C21 104.5(4) . . . . ? Cl1 Rh2 P21 C21 -175.40(15) . . . . ? Rh1 Rh2 P21 C21 -135.27(14) . . . . ? P22 Rh2 P21 C27 124.66(18) . . . . ? Cl2 Rh2 P21 C27 -130.1(4) . . . . ? Cl1 Rh2 P21 C27 -50.06(18) . . . . ? Rh1 Rh2 P21 C27 -9.92(18) . . . . ? P22 Rh2 P21 C30 -123.62(17) . . . . ? Cl2 Rh2 P21 C30 -18.4(4) . . . . ? Cl1 Rh2 P21 C30 61.66(17) . . . . ? Rh1 Rh2 P21 C30 101.80(17) . . . . ? P21 Rh2 P22 C22 -0.37(15) . . . . ? Cl2 Rh2 P22 C22 -174.89(14) . . . . ? Cl1 Rh2 P22 C22 118.4(4) . . . . ? Rh1 Rh2 P22 C22 140.40(14) . . . . ? P21 Rh2 P22 C33 -122.71(17) . . . . ? Cl2 Rh2 P22 C33 62.78(17) . . . . ? Cl1 Rh2 P22 C33 -3.9(4) . . . . ? Rh1 Rh2 P22 C33 18.06(18) . . . . ? P21 Rh2 P22 C36 126.00(16) . . . . ? Cl2 Rh2 P22 C36 -48.52(16) . . . . ? Cl1 Rh2 P22 C36 -115.2(4) . . . . ? Rh1 Rh2 P22 C36 -93.23(16) . . . . ? P32 Rh3 P31 C41 3.78(12) . . . . ? Cl2 Rh3 P31 C41 102.1(3) . . . . ? Cl1 Rh3 P31 C41 -168.91(12) . . . . ? P32 Rh3 P31 C47 130.80(14) . . . . ? Cl2 Rh3 P31 C47 -130.9(3) . . . . ? Cl1 Rh3 P31 C47 -41.89(14) . . . . ? P32 Rh3 P31 C50 -116.84(15) . . . . ? Cl2 Rh3 P31 C50 -18.6(3) . . . . ? Cl1 Rh3 P31 C50 70.48(15) . . . . ? P31 Rh3 P32 C42 -3.54(12) . . . . ? Cl2 Rh3 P32 C42 -175.46(12) . . . . ? Cl1 Rh3 P32 C42 111.8(3) . . . . ? P31 Rh3 P32 C53 -125.28(14) . . . . ? Cl2 Rh3 P32 C53 62.81(14) . . . . ? Cl1 Rh3 P32 C53 -9.9(3) . . . . ? P31 Rh3 P32 C56 122.38(14) . . . . ? Cl2 Rh3 P32 C56 -49.53(14) . . . . ? Cl1 Rh3 P32 C56 -122.2(3) . . . . ? P12 Rh1 Cl1 Rh2 118.35(19) . . . . ? P11 Rh1 Cl1 Rh2 -128.16(4) . . . . ? Cl2 Rh1 Cl1 Rh2 43.50(3) . . . . ? P12 Rh1 Cl1 Rh3 34.3(2) . . . . ? P11 Rh1 Cl1 Rh3 147.83(3) . . . . ? Cl2 Rh1 Cl1 Rh3 -40.51(3) . . . . ? Rh2 Rh1 Cl1 Rh3 -84.02(3) . . . . ? P21 Rh2 Cl1 Rh1 141.99(4) . . . . ? P22 Rh2 Cl1 Rh1 23.8(4) . . . . ? Cl2 Rh2 Cl1 Rh1 -43.64(3) . . . . ? P21 Rh2 Cl1 Rh3 -134.38(3) . . . . ? P22 Rh2 Cl1 Rh3 107.4(4) . . . . ? Cl2 Rh2 Cl1 Rh3 39.99(3) . . . . ? Rh1 Rh2 Cl1 Rh3 83.64(2) . . . . ? P32 Rh3 Cl1 Rh1 114.4(3) . . . . ? P31 Rh3 Cl1 Rh1 -131.06(3) . . . . ? Cl2 Rh3 Cl1 Rh1 40.73(2) . . . . ? P32 Rh3 Cl1 Rh2 33.6(3) . . . . ? P31 Rh3 Cl1 Rh2 148.13(3) . . . . ? Cl2 Rh3 Cl1 Rh2 -40.08(3) . . . . ? P32 Rh3 Cl2 Rh2 -132.11(3) . . . . ? P31 Rh3 Cl2 Rh2 130.4(2) . . . . ? Cl1 Rh3 Cl2 Rh2 40.16(2) . . . . ? P32 Rh3 Cl2 Rh1 147.08(3) . . . . ? P31 Rh3 Cl2 Rh1 49.6(3) . . . . ? Cl1 Rh3 Cl2 Rh1 -40.65(2) . . . . ? P21 Rh2 Cl2 Rh3 40.5(4) . . . . ? P22 Rh2 Cl2 Rh3 145.23(3) . . . . ? Cl1 Rh2 Cl2 Rh3 -40.32(3) . . . . ? Rh1 Rh2 Cl2 Rh3 -83.90(2) . . . . ? P21 Rh2 Cl2 Rh1 124.4(4) . . . . ? P22 Rh2 Cl2 Rh1 -130.87(4) . . . . ? Cl1 Rh2 Cl2 Rh1 43.58(3) . . . . ? P12 Rh1 Cl2 Rh3 -129.66(4) . . . . ? P11 Rh1 Cl2 Rh3 129.7(2) . . . . ? Cl1 Rh1 Cl2 Rh3 40.86(3) . . . . ? Rh2 Rh1 Cl2 Rh3 84.50(3) . . . . ? P12 Rh1 Cl2 Rh2 145.84(4) . . . . ? P11 Rh1 Cl2 Rh2 45.2(2) . . . . ? Cl1 Rh1 Cl2 Rh2 -43.64(3) . . . . ? C10 P11 C1 C2 125.7(3) . . . . ? C7 P11 C1 C2 -134.5(3) . . . . ? Rh1 P11 C1 C2 -3.1(4) . . . . ? C10 P11 C1 C6 -52.0(4) . . . . ? C7 P11 C1 C6 47.8(4) . . . . ? Rh1 P11 C1 C6 179.2(3) . . . . ? C6 C1 C2 C3 -1.7(6) . . . . ? P11 C1 C2 C3 -179.5(3) . . . . ? C6 C1 C2 P12 177.2(3) . . . . ? P11 C1 C2 P12 -0.6(4) . . . . ? C13 P12 C2 C1 132.4(3) . . . . ? C16 P12 C2 C1 -128.4(3) . . . . ? Rh1 P12 C2 C1 4.1(4) . . . . ? C13 P12 C2 C3 -48.8(4) . . . . ? C16 P12 C2 C3 50.4(4) . . . . ? Rh1 P12 C2 C3 -177.1(3) . . . . ? C1 C2 C3 C4 -0.2(6) . . . . ? P12 C2 C3 C4 -179.0(4) . . . . ? C2 C3 C4 C5 2.2(7) . . . . ? C3 C4 C5 C6 -2.3(7) . . . . ? C4 C5 C6 C1 0.4(7) . . . . ? C2 C1 C6 C5 1.6(6) . . . . ? P11 C1 C6 C5 179.2(3) . . . . ? C1 P11 C7 C12 30.6(4) . . . . ? C10 P11 C7 C12 137.8(3) . . . . ? Rh1 P11 C7 C12 -97.4(3) . . . . ? C1 P11 C7 C8 -98.9(3) . . . . ? C10 P11 C7 C8 8.3(3) . . . . ? Rh1 P11 C7 C8 133.1(2) . . . . ? C12 C7 C8 C9 -165.2(3) . . . . ? P11 C7 C8 C9 -34.9(4) . . . . ? C7 C8 C9 C10 51.8(4) . . . . ? C8 C9 C10 C11 -170.8(4) . . . . ? C8 C9 C10 P11 -43.4(4) . . . . ? C1 P11 C10 C11 -101.2(3) . . . . ? C7 P11 C10 C11 147.6(3) . . . . ? Rh1 P11 C10 C11 23.3(4) . . . . ? C1 P11 C10 C9 131.0(2) . . . . ? C7 P11 C10 C9 19.7(3) . . . . ? Rh1 P11 C10 C9 -104.5(2) . . . . ? C2 P12 C13 C17 -108.1(3) . . . . ? C16 P12 C13 C17 141.9(3) . . . . ? Rh1 P12 C13 C17 16.5(3) . . . . ? C2 P12 C13 C14 125.8(3) . . . . ? C16 P12 C13 C14 15.8(3) . . . . ? Rh1 P12 C13 C14 -109.6(3) . . . . ? C17 C13 C14 C15 -165.7(3) . . . . ? P12 C13 C14 C15 -39.5(4) . . . . ? C13 C14 C15 C16 49.8(4) . . . . ? C14 C15 C16 C18 -165.7(3) . . . . ? C14 C15 C16 P12 -36.2(4) . . . . ? C2 P12 C16 C18 33.9(3) . . . . ? C13 P12 C16 C18 140.9(3) . . . . ? Rh1 P12 C16 C18 -94.7(3) . . . . ? C2 P12 C16 C15 -95.4(3) . . . . ? C13 P12 C16 C15 11.6(3) . . . . ? Rh1 P12 C16 C15 136.0(2) . . . . ? C27 P21 C21 C22 -129.2(3) . . . . ? C30 P21 C21 C22 131.5(3) . . . . ? Rh2 P21 C21 C22 2.0(4) . . . . ? C27 P21 C21 C26 49.3(4) . . . . ? C30 P21 C21 C26 -50.1(4) . . . . ? Rh2 P21 C21 C26 -179.6(3) . . . . ? C26 C21 C22 C23 -0.8(6) . . . . ? P21 C21 C22 C23 177.8(3) . . . . ? C26 C21 C22 P22 179.1(3) . . . . ? P21 C21 C22 P22 -2.3(4) . . . . ? C33 P22 C22 C21 130.7(3) . . . . ? C36 P22 C22 C21 -129.4(3) . . . . ? Rh2 P22 C22 C21 1.7(4) . . . . ? C33 P22 C22 C23 -49.4(4) . . . . ? C36 P22 C22 C23 50.5(4) . . . . ? Rh2 P22 C22 C23 -178.4(3) . . . . ? C21 C22 C23 C24 -0.6(7) . . . . ? P22 C22 C23 C24 179.5(3) . . . . ? C22 C23 C24 C25 1.4(7) . . . . ? C23 C24 C25 C26 -0.8(8) . . . . ? C24 C25 C26 C21 -0.5(7) . . . . ? C22 C21 C26 C25 1.3(7) . . . . ? P21 C21 C26 C25 -177.1(3) . . . . ? C21 P21 C27 C31 30.0(4) . . . . ? C30 P21 C27 C31 138.0(3) . . . . ? Rh2 P21 C27 C31 -97.4(3) . . . . ? C21 P21 C27 C28 -96.7(3) . . . . ? C30 P21 C27 C28 11.2(3) . . . . ? Rh2 P21 C27 C28 135.8(3) . . . . ? C31 C27 C28 C29 -164.6(4) . . . . ? P21 C27 C28 C29 -36.0(5) . . . . ? C27 C28 C29 C30 50.1(5) . . . . ? C28 C29 C30 C32 -166.1(4) . . . . ? C28 C29 C30 P21 -39.7(4) . . . . ? C21 P21 C30 C29 124.9(3) . . . . ? C27 P21 C30 C29 15.7(3) . . . . ? Rh2 P21 C30 C29 -109.2(3) . . . . ? C21 P21 C30 C32 -107.9(4) . . . . ? C27 P21 C30 C32 142.9(4) . . . . ? Rh2 P21 C30 C32 18.0(4) . . . . ? C22 P22 C33 C37 -100.9(3) . . . . ? C36 P22 C33 C37 148.5(3) . . . . ? Rh2 P22 C33 C37 24.4(4) . . . . ? C22 P22 C33 C34 131.5(3) . . . . ? C36 P22 C33 C34 20.9(3) . . . . ? Rh2 P22 C33 C34 -103.3(3) . . . . ? C37 C33 C34 C35 -171.3(4) . . . . ? P22 C33 C34 C35 -43.9(4) . . . . ? C33 C34 C35 C36 51.3(5) . . . . ? C34 C35 C36 C38 -163.3(4) . . . . ? C34 C35 C36 P22 -33.6(4) . . . . ? C22 P22 C36 C35 -100.9(3) . . . . ? C33 P22 C36 C35 7.2(3) . . . . ? Rh2 P22 C36 C35 131.3(3) . . . . ? C22 P22 C36 C38 28.7(4) . . . . ? C33 P22 C36 C38 136.8(4) . . . . ? Rh2 P22 C36 C38 -99.0(3) . . . . ? C47 P31 C41 C46 44.6(4) . . . . ? C50 P31 C41 C46 -54.7(3) . . . . ? Rh3 P31 C41 C46 176.8(3) . . . . ? C47 P31 C41 C42 -135.6(3) . . . . ? C50 P31 C41 C42 125.1(3) . . . . ? Rh3 P31 C41 C42 -3.4(3) . . . . ? C46 C41 C42 C43 -0.6(5) . . . . ? P31 C41 C42 C43 179.6(3) . . . . ? C46 C41 C42 P32 -179.7(3) . . . . ? P31 C41 C42 P32 0.5(3) . . . . ? C53 P32 C42 C41 132.1(3) . . . . ? C56 P32 C42 C41 -128.4(3) . . . . ? Rh3 P32 C42 C41 2.6(3) . . . . ? C53 P32 C42 C43 -46.9(3) . . . . ? C56 P32 C42 C43 52.6(3) . . . . ? Rh3 P32 C42 C43 -176.4(3) . . . . ? C41 C42 C43 C44 -1.4(5) . . . . ? P32 C42 C43 C44 177.6(3) . . . . ? C42 C43 C44 C45 2.4(6) . . . . ? C43 C44 C45 C46 -1.5(6) . . . . ? C42 C41 C46 C45 1.6(5) . . . . ? P31 C41 C46 C45 -178.7(3) . . . . ? C44 C45 C46 C41 -0.5(6) . . . . ? C41 P31 C47 C51 33.8(4) . . . . ? C50 P31 C47 C51 139.8(3) . . . . ? Rh3 P31 C47 C51 -95.2(3) . . . . ? C41 P31 C47 C48 -95.5(3) . . . . ? C50 P31 C47 C48 10.5(3) . . . . ? Rh3 P31 C47 C48 135.5(3) . . . . ? C51 C47 C48 C49 -164.2(4) . . . . ? P31 C47 C48 C49 -35.3(4) . . . . ? C47 C48 C49 C50 51.4(5) . . . . ? C48 C49 C50 C52 -166.4(4) . . . . ? C48 C49 C50 P31 -41.5(4) . . . . ? C41 P31 C50 C49 127.1(3) . . . . ? C47 P31 C50 C49 17.2(3) . . . . ? Rh3 P31 C50 C49 -108.0(3) . . . . ? C41 P31 C50 C52 -106.5(3) . . . . ? C47 P31 C50 C52 143.6(3) . . . . ? Rh3 P31 C50 C52 18.5(4) . . . . ? C42 P32 C53 C54 127.0(3) . . . . ? C56 P32 C53 C54 17.4(3) . . . . ? Rh3 P32 C53 C54 -107.2(3) . . . . ? C42 P32 C53 C57 -106.9(3) . . . . ? C56 P32 C53 C57 143.6(3) . . . . ? Rh3 P32 C53 C57 19.0(3) . . . . ? C57 C53 C54 C55 -166.8(3) . . . . ? P32 C53 C54 C55 -40.9(4) . . . . ? C53 C54 C55 C56 50.5(4) . . . . ? C54 C55 C56 C58 -164.0(4) . . . . ? C54 C55 C56 P32 -34.9(4) . . . . ? C42 P32 C56 C55 -96.7(3) . . . . ? C53 P32 C56 C55 9.7(3) . . . . ? Rh3 P32 C56 C55 135.1(2) . . . . ? C42 P32 C56 C58 32.1(3) . . . . ? C53 P32 C56 C58 138.5(3) . . . . ? Rh3 P32 C56 C58 -96.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 0.347 _refine_diff_density_min -0.354 _refine_diff_density_rms 0.054 # Attachment 'ks652 DiPAMP Cl Cluster fertig.cif' data_ks652babs _database_code_depnum_ccdc_archive 'CCDC 883474' #TrackingRef 'ks652 DiPAMP Cl Cluster fertig.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C85 H86 B Cl4 F4 O6 P6 Rh3' _chemical_formula_weight 1926.70 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 13.136(3) _cell_length_b 13.405(3) _cell_length_c 14.779(3) _cell_angle_alpha 85.58(3) _cell_angle_beta 68.44(3) _cell_angle_gamma 68.06(3) _cell_volume 2239.6(8) _cell_formula_units_Z 1 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 28722 _cell_measurement_theta_min 1.48 _cell_measurement_theta_max 27.24 _exptl_crystal_description 'part of prism' _exptl_crystal_colour red _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 978 _exptl_absorpt_coefficient_mu 0.830 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6226 _exptl_absorpt_correction_T_max 0.8345 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 120 mm ; _diffrn_reflns_number 12727 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0770 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 23.50 _reflns_number_total 12727 _reflns_number_gt 10558 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(4) _refine_ls_number_reflns 12727 _refine_ls_number_parameters 998 _refine_ls_number_restraints 37 _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1332 _refine_ls_wR_factor_gt 0.1311 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.14693(6) 0.62176(6) 0.97889(5) 0.02886(19) Uani 1 1 d . . . Rh2 Rh -0.03310(6) 0.56908(6) 0.91215(5) 0.02764(19) Uani 1 1 d . . . Rh3 Rh 0.06285(6) 0.42704(5) 1.06273(5) 0.02657(19) Uani 1 1 d . . . Cl1 Cl 0.16752(19) 0.46171(18) 0.89712(18) 0.0290(5) Uani 1 1 d . . . Cl2 Cl -0.04865(19) 0.61988(18) 1.07230(17) 0.0279(5) Uani 1 1 d . . . P11 P 0.3116(2) 0.6360(2) 0.8826(2) 0.0341(6) Uani 1 1 d . . . P12 P 0.1348(3) 0.7499(2) 1.0696(2) 0.0399(7) Uani 1 1 d . A . P21 P -0.0113(2) 0.5083(2) 0.7706(2) 0.0322(6) Uani 1 1 d . . . P22 P -0.2104(2) 0.6731(2) 0.9193(2) 0.0319(6) Uani 1 1 d . . . P31 P 0.1751(2) 0.2573(2) 1.0573(2) 0.0317(6) Uani 1 1 d . . . P32 P -0.0442(2) 0.3998(2) 1.2084(2) 0.0322(6) Uani 1 1 d . B . O11 O 0.4977(7) 0.6933(8) 0.7197(6) 0.062(2) Uani 1 1 d . . . O12 O 0.1265(11) 0.8764(11) 1.2332(7) 0.094(4) Uani 1 1 d . . . O21 O -0.0038(9) 0.3830(8) 0.6047(7) 0.071(3) Uani 1 1 d . . . O22 O -0.4049(6) 0.8502(6) 0.8688(7) 0.051(2) Uani 1 1 d . . . O31 O 0.3563(8) 0.0514(7) 1.0809(7) 0.064(3) Uani 1 1 d . . . O32 O -0.2148(7) 0.3366(8) 1.3791(6) 0.065(3) Uani 1 1 d . . . C1 C 0.3566(10) 0.7120(10) 0.9498(9) 0.048(3) Uani 1 1 d . . . H1A H 0.3864 0.6678 0.9980 0.058 Uiso 1 1 calc R . . H1B H 0.4182 0.7369 0.9047 0.058 Uiso 1 1 calc R . . C2 C 0.2513(9) 0.7991(9) 0.9958(7) 0.038(3) Uani 1 1 d . . . H2A H 0.2266 0.8450 0.9460 0.045 Uiso 1 1 calc R . . H2B H 0.2639 0.8435 1.0381 0.045 Uiso 1 1 calc R . . C3 C 0.2967(9) 0.7207(8) 0.7794(7) 0.038(2) Uani 1 1 d . . . C4 C 0.3883(10) 0.7414(10) 0.7113(8) 0.046(3) Uani 1 1 d . . . C5 C 0.3717(11) 0.8072(9) 0.6381(9) 0.051(3) Uani 1 1 d . . . H5A H 0.4369 0.8183 0.5892 0.061 Uiso 1 1 calc R . . C6 C 0.2602(12) 0.8571(10) 0.6354(9) 0.056(3) Uani 1 1 d . . . H6A H 0.2479 0.9047 0.5861 0.068 Uiso 1 1 calc R . . C7 C 0.1673(12) 0.8377(10) 0.7041(10) 0.059(3) Uani 1 1 d . . . H7A H 0.0908 0.8696 0.7012 0.071 Uiso 1 1 calc R . . C8 C 0.1858(11) 0.7710(9) 0.7780(9) 0.044(3) Uani 1 1 d . . . H8A H 0.1209 0.7603 0.8277 0.052 Uiso 1 1 calc R . . C9 C 0.6004(12) 0.6890(16) 0.6378(11) 0.095(6) Uani 1 1 d . . . H9A H 0.6707 0.6526 0.6543 0.143 Uiso 1 1 calc R . . H9B H 0.5950 0.7625 0.6207 0.143 Uiso 1 1 calc R . . H9C H 0.6060 0.6491 0.5822 0.143 Uiso 1 1 calc R . . C10 C 0.4375(9) 0.5133(9) 0.8270(8) 0.034(2) Uani 1 1 d . . . C11 C 0.5377(11) 0.4758(11) 0.8529(11) 0.061(4) Uani 1 1 d . . . H11A H 0.5419 0.5181 0.8992 0.073 Uiso 1 1 calc R . . C12 C 0.6286(12) 0.3808(14) 0.8139(11) 0.076(4) Uani 1 1 d . . . H12A H 0.6962 0.3577 0.8315 0.091 Uiso 1 1 calc R . . C13 C 0.6206(11) 0.3170(11) 0.7465(11) 0.072(4) Uani 1 1 d . . . H13A H 0.6811 0.2486 0.7211 0.087 Uiso 1 1 calc R . . C14 C 0.5266(11) 0.3539(11) 0.7184(9) 0.061(4) Uani 1 1 d . . . H14A H 0.5235 0.3122 0.6710 0.074 Uiso 1 1 calc R . . C15 C 0.4355(9) 0.4504(9) 0.7571(8) 0.043(3) Uani 1 1 d . . . H15A H 0.3705 0.4747 0.7361 0.051 Uiso 1 1 calc R . . C16 C 0.1753(10) 0.7015(10) 1.1776(8) 0.048(3) Uani 1 1 d . . . C17 C 0.1650(13) 0.7684(15) 1.2469(10) 0.067(4) Uani 1 1 d . A . C18 C 0.1977(16) 0.7270(19) 1.3230(13) 0.089(6) Uani 1 1 d . . . H18A H 0.1927 0.7746 1.3702 0.107 Uiso 1 1 calc R A . C19 C 0.2369(16) 0.621(2) 1.3333(11) 0.106(7) Uani 1 1 d . A . H19A H 0.2567 0.5940 1.3885 0.127 Uiso 1 1 calc R . . C20 C 0.2487(14) 0.5488(18) 1.2633(15) 0.095(6) Uani 1 1 d . . . H20A H 0.2780 0.4733 1.2696 0.114 Uiso 1 1 calc R A . C21 C 0.2163(10) 0.5906(12) 1.1830(9) 0.055(3) Uani 1 1 d . A . H21A H 0.2224 0.5442 1.1343 0.066 Uiso 1 1 calc R . . C22 C 0.132(5) 0.929(3) 1.317(3) 0.096(17) Uiso 0.43(4) 1 d P A 1 H22A H 0.2123 0.8967 1.3182 0.144 Uiso 0.43(4) 1 calc PR A 1 H22B H 0.0762 0.9182 1.3788 0.144 Uiso 0.43(4) 1 calc PR A 1 H22C H 0.1125 1.0065 1.3091 0.144 Uiso 0.43(4) 1 calc PR A 1 C22' C 0.046(3) 0.962(2) 1.3102(19) 0.069(10) Uiso 0.57(4) 1 d P A 2 H22D H -0.0319 0.9907 1.3051 0.103 Uiso 0.57(4) 1 calc PR A 2 H22E H 0.0766 1.0196 1.3031 0.103 Uiso 0.57(4) 1 calc PR A 2 H22F H 0.0396 0.9323 1.3739 0.103 Uiso 0.57(4) 1 calc PR A 2 C23 C -0.0067(11) 0.8586(9) 1.1218(9) 0.046(3) Uani 1 1 d . . . C24 C -0.0362(11) 0.9560(9) 1.0764(10) 0.054(3) Uani 1 1 d . A . H24A H 0.0200 0.9645 1.0169 0.065 Uiso 1 1 calc R . . C25 C -0.1425(15) 1.0386(12) 1.1149(13) 0.079(5) Uani 1 1 d . . . H25A H -0.1580 1.1049 1.0846 0.095 Uiso 1 1 calc R A . C26 C -0.2299(14) 1.0247(11) 1.2010(13) 0.089(5) Uani 1 1 d . A . H26A H -0.3036 1.0820 1.2304 0.106 Uiso 1 1 calc R . . C27 C -0.2053(16) 0.9262(12) 1.2409(12) 0.090(5) Uani 1 1 d . . . H27A H -0.2622 0.9130 1.2974 0.108 Uiso 1 1 calc R A . C28 C -0.0950(12) 0.8468(11) 1.1962(12) 0.072(5) Uani 1 1 d . A . H28A H -0.0814 0.7775 1.2212 0.087 Uiso 1 1 calc R . . C31 C -0.1356(9) 0.5970(9) 0.7347(9) 0.041(3) Uani 1 1 d . . . H31A H -0.1234 0.6638 0.7092 0.049 Uiso 1 1 calc R . . H31B H -0.1434 0.5594 0.6839 0.049 Uiso 1 1 calc R . . C32 C -0.2426(9) 0.6222(9) 0.8262(9) 0.042(3) Uani 1 1 d . . . H32A H -0.2601 0.5564 0.8467 0.051 Uiso 1 1 calc R . . H32B H -0.3118 0.6771 0.8156 0.051 Uiso 1 1 calc R . . C33 C -0.0233(8) 0.3754(8) 0.7688(8) 0.038(3) Uani 1 1 d . . . C34 C -0.0212(9) 0.3263(9) 0.6882(8) 0.038(3) Uani 1 1 d . . . C35 C -0.0352(11) 0.2330(10) 0.6914(10) 0.058(3) Uani 1 1 d . . . H35A H -0.0323 0.2015 0.6347 0.069 Uiso 1 1 calc R . . C36 C -0.0541(10) 0.1813(10) 0.7780(11) 0.059(4) Uani 1 1 d . . . H36A H -0.0619 0.1135 0.7800 0.071 Uiso 1 1 calc R . . C37 C -0.0615(10) 0.2297(11) 0.8627(11) 0.059(4) Uani 1 1 d . . . H37A H -0.0785 0.1976 0.9233 0.070 Uiso 1 1 calc R . . C38 C -0.0432(8) 0.3251(8) 0.8543(8) 0.039(3) Uani 1 1 d . . . H38A H -0.0443 0.3574 0.9099 0.047 Uiso 1 1 calc R . . C39 C -0.029(2) 0.3511(17) 0.5302(14) 0.136(9) Uani 1 1 d . . . H39A H -0.0141 0.3964 0.4754 0.203 Uiso 1 1 calc R . . H39B H -0.1120 0.3589 0.5546 0.203 Uiso 1 1 calc R . . H39C H 0.0214 0.2755 0.5084 0.203 Uiso 1 1 calc R . . C40 C 0.1277(9) 0.4913(8) 0.6733(8) 0.037(3) Uani 1 1 d . . . C41 C 0.2183(9) 0.3950(9) 0.6353(8) 0.043(3) Uani 1 1 d . . . H41A H 0.2058 0.3303 0.6563 0.052 Uiso 1 1 calc R . . C42 C 0.3246(10) 0.3876(11) 0.5692(9) 0.057(3) Uani 1 1 d . . . H42A H 0.3850 0.3192 0.5436 0.068 Uiso 1 1 calc R . . C43 C 0.3449(11) 0.4849(12) 0.5384(10) 0.060(4) Uani 1 1 d . . . H43A H 0.4181 0.4822 0.4908 0.072 Uiso 1 1 calc R . . C44 C 0.2572(11) 0.5810(10) 0.5786(9) 0.054(3) Uani 1 1 d . . . H44A H 0.2710 0.6458 0.5617 0.064 Uiso 1 1 calc R . . C45 C 0.1505(10) 0.5857(9) 0.6422(8) 0.044(3) Uani 1 1 d . . . H45A H 0.0895 0.6541 0.6666 0.052 Uiso 1 1 calc R . . C46 C -0.2286(8) 0.8118(7) 0.8944(7) 0.034(2) Uani 1 1 d . . . C47 C -0.3236(9) 0.8889(9) 0.8715(9) 0.043(3) Uani 1 1 d . . . C48 C -0.3294(11) 0.9899(10) 0.8557(9) 0.059(4) Uani 1 1 d . . . H48A H -0.3917 1.0381 0.8374 0.070 Uiso 1 1 calc R . . C49 C -0.2501(12) 1.0270(10) 0.8647(11) 0.063(4) Uani 1 1 d . . . H49A H -0.2594 1.1004 0.8565 0.076 Uiso 1 1 calc R . . C50 C -0.1545(11) 0.9547(9) 0.8864(10) 0.057(3) Uani 1 1 d . . . H50A H -0.0974 0.9785 0.8921 0.069 Uiso 1 1 calc R . . C51 C -0.1435(10) 0.8479(9) 0.8996(9) 0.049(3) Uani 1 1 d . . . H51A H -0.0772 0.7986 0.9123 0.058 Uiso 1 1 calc R . . C52 C -0.4975(11) 0.9238(10) 0.8380(12) 0.071(4) Uani 1 1 d . . . H52A H -0.5505 0.8884 0.8378 0.106 Uiso 1 1 calc R . . H52B H -0.4623 0.9445 0.7722 0.106 Uiso 1 1 calc R . . H52C H -0.5421 0.9883 0.8833 0.106 Uiso 1 1 calc R . . C53 C -0.3306(8) 0.6889(9) 1.0357(8) 0.039(3) Uani 1 1 d . . . C54 C -0.4066(10) 0.6334(11) 1.0558(9) 0.056(3) Uani 1 1 d . . . H54A H -0.4019 0.5904 1.0052 0.067 Uiso 1 1 calc R . . C55 C -0.4873(12) 0.6402(13) 1.1470(12) 0.072(4) Uani 1 1 d . . . H55A H -0.5415 0.6051 1.1594 0.086 Uiso 1 1 calc R . . C56 C -0.4899(10) 0.6975(13) 1.2203(11) 0.068(4) Uani 1 1 d . . . H56A H -0.5456 0.7000 1.2839 0.082 Uiso 1 1 calc R . . C57 C -0.4159(10) 0.7519(11) 1.2067(9) 0.056(3) Uani 1 1 d . . . H57A H -0.4194 0.7917 1.2590 0.068 Uiso 1 1 calc R . . C58 C -0.3350(10) 0.7456(9) 1.1121(9) 0.047(3) Uani 1 1 d . . . H58A H -0.2815 0.7814 1.0999 0.057 Uiso 1 1 calc R . . C61 C 0.1039(9) 0.1928(8) 1.1616(8) 0.041(3) Uani 1 1 d . . . H61A H 0.0461 0.1711 1.1485 0.049 Uiso 1 1 calc R . . H61B H 0.1634 0.1277 1.1742 0.049 Uiso 1 1 calc R . . C62 C 0.0413(9) 0.2755(9) 1.2499(9) 0.046(3) Uani 1 1 d . . . H62A H 0.0996 0.2875 1.2707 0.055 Uiso 1 1 calc R . . H62B H -0.0113 0.2502 1.3053 0.055 Uiso 1 1 calc R . . C63 C 0.3173(8) 0.2344(8) 1.0652(7) 0.036(2) Uani 1 1 d . . . C64 C 0.3941(10) 0.1321(9) 1.0747(9) 0.046(3) Uani 1 1 d . . . C65 C 0.5020(11) 0.1217(11) 1.0824(11) 0.069(4) Uani 1 1 d . . . H65A H 0.5508 0.0545 1.0965 0.083 Uiso 1 1 calc R . . C66 C 0.5364(12) 0.2087(14) 1.0696(13) 0.084(5) Uani 1 1 d . . . H66A H 0.6120 0.1993 1.0689 0.101 Uiso 1 1 calc R . . C67 C 0.4632(11) 0.3080(13) 1.0579(11) 0.066(4) Uani 1 1 d . . . H67A H 0.4873 0.3677 1.0507 0.079 Uiso 1 1 calc R . . C68 C 0.3529(10) 0.3223(10) 1.0564(9) 0.050(3) Uani 1 1 d . . . H68A H 0.3017 0.3920 1.0494 0.061 Uiso 1 1 calc R . . C69 C 0.4143(15) -0.0500(10) 1.1115(13) 0.087(5) Uani 1 1 d . . . H69A H 0.3730 -0.0983 1.1134 0.130 Uiso 1 1 calc R . . H69B H 0.4139 -0.0401 1.1766 0.130 Uiso 1 1 calc R . . H69C H 0.4959 -0.0816 1.0655 0.130 Uiso 1 1 calc R . . C70 C 0.2224(9) 0.1779(8) 0.9450(8) 0.034(3) Uani 1 1 d . . . C71 C 0.1737(10) 0.1031(9) 0.9359(11) 0.053(3) Uani 1 1 d . . . H71A H 0.1194 0.0872 0.9925 0.064 Uiso 1 1 calc R . . C72 C 0.2021(12) 0.0533(10) 0.8485(10) 0.058(3) Uani 1 1 d . . . H72A H 0.1693 0.0025 0.8441 0.069 Uiso 1 1 calc R . . C73 C 0.2788(13) 0.0777(11) 0.7673(11) 0.063(4) Uani 1 1 d . . . H73A H 0.2980 0.0440 0.7058 0.076 Uiso 1 1 calc R . . C74 C 0.3284(11) 0.1491(9) 0.7719(9) 0.052(3) Uani 1 1 d . . . H74A H 0.3818 0.1647 0.7144 0.062 Uiso 1 1 calc R . . C75 C 0.3009(9) 0.1975(9) 0.8590(8) 0.040(3) Uani 1 1 d . . . H75A H 0.3364 0.2467 0.8616 0.048 Uiso 1 1 calc R . . C76 C -0.1759(8) 0.3777(8) 1.2163(8) 0.040(3) Uani 1 1 d . . . C77 C -0.2482(10) 0.3437(9) 1.3012(9) 0.045(3) Uani 1 1 d . B . C78 C -0.3424(10) 0.3244(10) 1.2994(10) 0.055(3) Uani 1 1 d . . . H78A H -0.3880 0.2992 1.3555 0.066 Uiso 1 1 calc R B . C79 C -0.3725(11) 0.3403(11) 1.2189(11) 0.067(4) Uani 1 1 d . B . H79A H -0.4418 0.3322 1.2203 0.080 Uiso 1 1 calc R . . C80 C -0.3008(12) 0.3684(11) 1.1359(11) 0.063(4) Uani 1 1 d . . . H80A H -0.3183 0.3759 1.0782 0.076 Uiso 1 1 calc R B . C81 C -0.2023(9) 0.3860(8) 1.1352(8) 0.036(2) Uani 1 1 d . B . H81A H -0.1530 0.4041 1.0766 0.044 Uiso 1 1 calc R . . C82 C -0.292(2) 0.321(2) 1.4720(18) 0.064(9) Uiso 0.57(4) 1 d P B 3 H82A H -0.3330 0.3892 1.5126 0.096 Uiso 0.57(4) 1 calc PR B 3 H82B H -0.2464 0.2660 1.5042 0.096 Uiso 0.57(4) 1 calc PR B 3 H82C H -0.3505 0.2980 1.4629 0.096 Uiso 0.57(4) 1 calc PR B 3 C82' C -0.2657(7) 0.2554(7) 1.4491(6) 0.068(12) Uiso 0.43(4) 1 d P B 4 H82D H -0.2301 0.1839 1.4148 0.103 Uiso 0.43(4) 1 calc PR B 4 H82E H -0.3515 0.2821 1.4675 0.103 Uiso 0.43(4) 1 calc PR B 4 H82F H -0.2467 0.2504 1.5079 0.103 Uiso 0.43(4) 1 calc PR B 4 C83 C -0.0991(7) 0.5055(7) 1.3005(6) 0.045(3) Uani 1 1 d R . . C84 C -0.2168(7) 0.5872(7) 1.3255(6) 0.053(3) Uani 1 1 d R B . H84A H -0.2718 0.5787 1.3023 0.064 Uiso 1 1 calc R . . C85 C -0.2469(13) 0.6757(11) 1.3823(10) 0.070(4) Uani 1 1 d . . . H85A H -0.3229 0.7302 1.3954 0.083 Uiso 1 1 calc R B . C86 C -0.1737(14) 0.6916(12) 1.4225(11) 0.072(4) Uani 1 1 d . B . H86A H -0.2006 0.7525 1.4660 0.086 Uiso 1 1 calc R . . C87 C -0.0643(14) 0.6189(14) 1.3982(11) 0.080(5) Uani 1 1 d . . . H87A H -0.0110 0.6298 1.4221 0.096 Uiso 1 1 calc R B . C88 C -0.0266(10) 0.5266(11) 1.3378(10) 0.064(4) Uani 1 1 d . B . H88A H 0.0521 0.4765 1.3219 0.076 Uiso 1 1 calc R . . B1 B 0.578(2) 0.0200(18) 0.5083(19) 0.099(13) Uiso 0.57(2) 1 d PD C 5 F1 F 0.512(2) 0.128(2) 0.525(2) 0.156(10) Uiso 0.57(2) 1 d PD C 5 F2 F 0.555(2) -0.0481(19) 0.4613(18) 0.139(9) Uiso 0.57(2) 1 d PD C 5 F3 F 0.592(2) -0.032(2) 0.588(2) 0.153(10) Uiso 0.57(2) 1 d PD C 5 F4 F 0.689(2) 0.0202(19) 0.4609(17) 0.139(9) Uiso 0.57(2) 1 d PD C 5 B1' B 0.573(2) 0.051(2) 0.5265(19) 0.103(18) Uiso 0.43(2) 1 d PD C 6 F1' F 0.460(2) 0.059(2) 0.548(2) 0.113(10) Uiso 0.43(2) 1 d PD C 6 F2' F 0.610(3) -0.057(2) 0.509(3) 0.145(12) Uiso 0.43(2) 1 d PD C 6 F3' F 0.595(2) 0.078(2) 0.603(2) 0.127(11) Uiso 0.43(2) 1 d PD C 6 F4' F 0.592(2) 0.099(2) 0.440(2) 0.123(11) Uiso 0.43(2) 1 d PD C 6 C91 C 0.846(2) 0.9524(17) 0.5879(19) 0.057(8) Uani 0.50 1 d P . . H91A H 0.8075 0.9660 0.5395 0.069 Uiso 0.50 1 calc PR . . H91B H 0.7839 0.9655 0.6538 0.069 Uiso 0.50 1 calc PR . . Cl3 Cl 0.9409(6) 0.8221(4) 0.5720(4) 0.0525(15) Uani 0.50 1 d P . . Cl4 Cl 0.9167(8) 1.0396(6) 0.5752(5) 0.088(3) Uani 0.50 1 d P . . C92 C 0.301(5) 0.163(3) 0.442(3) 0.070(12) Uiso 0.29(3) 1 d PD D 7 H92A H 0.2390 0.2075 0.5018 0.084 Uiso 0.29(3) 1 calc PR D 7 H92B H 0.3741 0.1248 0.4562 0.084 Uiso 0.29(3) 1 calc PR D 7 C92' C 0.365(5) 0.120(4) 0.398(6) 0.070(12) Uiso 0.21(3) 1 d PD D 8 H92C H 0.3622 0.1325 0.4644 0.084 Uiso 0.21(3) 1 calc PR D 8 H92D H 0.4449 0.0697 0.3588 0.084 Uiso 0.21(3) 1 calc PR D 8 Cl6 Cl 0.3278(10) 0.2455(9) 0.3413(7) 0.109(3) Uani 0.50 1 d PD . . Cl5 Cl 0.2544(12) 0.0698(9) 0.4031(10) 0.134(4) Uani 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0245(4) 0.0326(4) 0.0291(5) 0.0005(3) -0.0068(3) -0.0130(3) Rh2 0.0212(4) 0.0261(4) 0.0328(5) 0.0013(3) -0.0099(3) -0.0056(3) Rh3 0.0219(4) 0.0258(4) 0.0281(5) 0.0029(3) -0.0078(3) -0.0062(3) Cl1 0.0197(11) 0.0283(12) 0.0323(14) 0.0005(10) -0.0076(10) -0.0035(9) Cl2 0.0242(11) 0.0263(12) 0.0286(14) -0.0005(10) -0.0049(10) -0.0085(10) P11 0.0278(13) 0.0433(16) 0.0316(16) -0.0004(12) -0.0098(12) -0.0144(12) P12 0.0492(17) 0.0423(16) 0.0302(17) -0.0007(13) -0.0038(13) -0.0292(14) P21 0.0306(13) 0.0285(14) 0.0370(17) 0.0026(12) -0.0161(12) -0.0069(11) P22 0.0225(12) 0.0289(14) 0.0429(17) 0.0040(12) -0.0132(11) -0.0070(10) P31 0.0238(12) 0.0268(13) 0.0397(16) 0.0035(11) -0.0099(11) -0.0063(10) P32 0.0259(13) 0.0367(15) 0.0302(16) 0.0041(11) -0.0064(11) -0.0119(11) O11 0.042(5) 0.104(7) 0.037(5) 0.013(5) -0.001(4) -0.038(5) O12 0.145(10) 0.120(10) 0.047(6) -0.020(6) -0.013(6) -0.098(9) O21 0.105(8) 0.073(6) 0.061(7) -0.005(5) -0.047(6) -0.042(6) O22 0.027(4) 0.035(4) 0.088(7) 0.013(4) -0.029(4) -0.003(3) O31 0.061(5) 0.033(5) 0.093(8) 0.010(5) -0.046(5) 0.006(4) O32 0.052(5) 0.104(7) 0.042(6) 0.032(5) -0.011(4) -0.044(5) C1 0.041(6) 0.067(8) 0.041(7) -0.001(6) -0.007(5) -0.032(6) C2 0.043(6) 0.068(7) 0.028(6) 0.028(5) -0.018(5) -0.049(6) C3 0.036(6) 0.043(6) 0.031(6) 0.002(5) -0.002(5) -0.020(5) C4 0.052(7) 0.068(8) 0.025(7) -0.004(6) -0.010(5) -0.033(6) C5 0.057(8) 0.053(7) 0.042(8) 0.007(6) -0.004(6) -0.033(6) C6 0.082(10) 0.050(7) 0.040(8) 0.004(6) -0.023(7) -0.026(7) C7 0.067(9) 0.047(7) 0.066(9) 0.008(6) -0.032(7) -0.018(6) C8 0.056(7) 0.041(6) 0.041(7) -0.001(5) -0.022(6) -0.021(6) C9 0.058(9) 0.186(19) 0.059(10) 0.016(11) -0.002(7) -0.085(11) C10 0.027(5) 0.052(7) 0.027(6) 0.006(5) -0.012(4) -0.018(5) C11 0.046(7) 0.063(8) 0.079(10) -0.012(7) -0.035(7) -0.010(6) C12 0.040(7) 0.108(12) 0.077(11) -0.005(9) -0.032(7) -0.011(8) C13 0.044(7) 0.063(9) 0.076(11) -0.009(7) -0.015(7) 0.011(6) C14 0.054(8) 0.074(9) 0.029(7) -0.012(6) 0.004(6) -0.011(7) C15 0.028(6) 0.052(7) 0.034(7) -0.014(5) -0.003(5) -0.004(5) C16 0.050(7) 0.071(8) 0.031(7) 0.005(6) -0.001(5) -0.042(6) C17 0.081(10) 0.111(13) 0.035(8) -0.002(8) -0.016(7) -0.065(10) C18 0.092(13) 0.144(18) 0.061(12) -0.009(12) -0.018(9) -0.081(13) C19 0.090(13) 0.22(3) 0.025(9) 0.023(13) -0.020(8) -0.084(16) C20 0.057(9) 0.152(17) 0.084(14) 0.048(12) -0.016(9) -0.064(11) C21 0.030(6) 0.092(10) 0.035(7) 0.005(6) -0.010(5) -0.018(6) C23 0.058(7) 0.038(7) 0.033(7) -0.022(5) 0.003(6) -0.023(6) C24 0.048(7) 0.045(7) 0.062(9) 0.008(6) -0.007(6) -0.022(6) C25 0.104(13) 0.046(8) 0.094(12) -0.005(8) -0.033(10) -0.037(9) C26 0.072(10) 0.049(9) 0.102(13) 0.004(8) 0.006(9) -0.015(7) C27 0.108(13) 0.057(9) 0.060(10) -0.004(7) 0.005(9) -0.015(9) C28 0.060(9) 0.047(8) 0.078(11) -0.003(7) 0.017(8) -0.025(7) C31 0.041(6) 0.039(6) 0.057(8) 0.009(5) -0.035(6) -0.016(5) C32 0.040(6) 0.047(6) 0.056(8) 0.017(6) -0.035(6) -0.020(5) C33 0.029(5) 0.036(6) 0.054(8) -0.007(5) -0.021(5) -0.010(4) C34 0.040(6) 0.038(6) 0.039(7) 0.006(5) -0.011(5) -0.020(5) C35 0.058(8) 0.056(8) 0.067(10) -0.007(7) -0.029(7) -0.022(6) C36 0.048(7) 0.042(7) 0.091(11) 0.012(7) -0.018(7) -0.029(6) C37 0.043(7) 0.061(9) 0.076(11) 0.021(7) -0.026(7) -0.022(6) C38 0.027(5) 0.040(6) 0.047(7) 0.004(5) -0.011(5) -0.012(5) C39 0.27(3) 0.128(17) 0.073(13) 0.024(11) -0.085(16) -0.120(19) C40 0.029(6) 0.031(6) 0.047(8) 0.000(5) -0.022(5) 0.000(5) C41 0.038(6) 0.045(7) 0.044(7) -0.002(5) -0.016(5) -0.009(5) C42 0.040(7) 0.070(9) 0.047(8) -0.020(6) -0.011(6) -0.007(6) C43 0.046(7) 0.087(10) 0.047(8) -0.002(7) -0.014(6) -0.027(7) C44 0.062(8) 0.057(8) 0.046(8) 0.006(6) -0.016(6) -0.030(7) C45 0.047(6) 0.047(7) 0.038(7) 0.004(5) -0.016(5) -0.020(5) C46 0.024(5) 0.027(5) 0.036(6) 0.000(4) -0.008(4) 0.002(4) C47 0.034(6) 0.034(7) 0.048(7) 0.005(5) -0.014(5) -0.002(5) C48 0.048(7) 0.048(8) 0.057(9) 0.015(6) -0.016(6) 0.001(6) C49 0.058(8) 0.032(7) 0.079(10) 0.017(6) -0.011(7) -0.010(6) C50 0.057(8) 0.039(7) 0.080(10) 0.012(6) -0.024(7) -0.025(6) C51 0.050(7) 0.036(6) 0.052(8) 0.004(5) -0.004(6) -0.021(5) C52 0.056(8) 0.042(7) 0.105(12) 0.015(7) -0.051(8) 0.010(6) C53 0.018(5) 0.049(7) 0.045(7) 0.004(5) -0.014(5) -0.003(5) C54 0.039(7) 0.084(9) 0.046(8) 0.009(7) -0.004(6) -0.037(7) C55 0.056(8) 0.092(11) 0.078(11) 0.027(9) -0.027(8) -0.040(8) C56 0.028(6) 0.100(11) 0.058(10) 0.036(8) -0.012(6) -0.013(7) C57 0.034(6) 0.068(8) 0.048(8) 0.004(6) -0.017(6) 0.002(6) C58 0.035(6) 0.045(7) 0.053(8) 0.005(6) -0.015(6) -0.007(5) C61 0.037(6) 0.028(5) 0.043(7) 0.014(5) -0.002(5) -0.010(5) C62 0.027(6) 0.048(7) 0.055(8) 0.017(6) -0.017(5) -0.007(5) C63 0.025(5) 0.045(6) 0.026(6) 0.001(5) -0.006(4) -0.005(5) C64 0.042(7) 0.040(7) 0.056(8) 0.007(6) -0.025(6) -0.011(5) C65 0.037(7) 0.054(8) 0.091(11) -0.019(7) -0.031(7) 0.023(6) C66 0.036(7) 0.097(13) 0.124(15) -0.012(10) -0.048(9) -0.006(8) C67 0.048(8) 0.090(11) 0.081(11) 0.005(8) -0.032(7) -0.039(8) C68 0.041(7) 0.050(7) 0.058(8) -0.004(6) -0.022(6) -0.010(5) C69 0.107(12) 0.039(8) 0.109(13) -0.007(8) -0.071(11) 0.011(8) C70 0.031(5) 0.030(6) 0.044(7) 0.005(5) -0.025(5) -0.003(4) C71 0.042(7) 0.038(7) 0.079(10) 0.002(6) -0.028(6) -0.007(5) C72 0.077(9) 0.045(7) 0.063(10) 0.003(6) -0.036(8) -0.025(7) C73 0.080(9) 0.052(8) 0.062(10) -0.012(7) -0.046(8) -0.007(7) C74 0.062(8) 0.038(7) 0.046(8) 0.009(6) -0.022(6) -0.007(6) C75 0.034(6) 0.036(6) 0.043(8) -0.001(5) -0.013(5) -0.005(5) C76 0.025(5) 0.030(5) 0.052(8) 0.007(5) -0.010(5) -0.002(4) C77 0.042(7) 0.051(7) 0.035(7) 0.008(5) 0.002(5) -0.027(6) C78 0.044(7) 0.067(8) 0.059(9) 0.003(6) -0.013(6) -0.031(6) C79 0.044(7) 0.075(9) 0.083(11) 0.001(8) -0.015(7) -0.033(7) C80 0.062(8) 0.077(10) 0.069(10) -0.002(8) -0.027(8) -0.042(8) C81 0.036(6) 0.038(6) 0.032(6) 0.006(5) -0.010(5) -0.014(5) C83 0.048(7) 0.067(8) 0.021(6) 0.005(6) -0.007(5) -0.029(6) C84 0.052(7) 0.047(7) 0.048(8) -0.002(6) -0.023(6) 0.001(6) C85 0.063(9) 0.059(9) 0.051(9) 0.000(7) 0.003(7) -0.007(7) C86 0.072(10) 0.072(9) 0.060(10) -0.030(7) 0.003(8) -0.034(8) C87 0.077(11) 0.107(12) 0.074(11) -0.026(9) -0.015(8) -0.059(10) C88 0.034(6) 0.077(9) 0.068(9) -0.021(7) -0.002(6) -0.020(6) C91 0.046(13) 0.036(12) 0.062(17) -0.030(12) 0.025(12) -0.023(11) Cl3 0.080(4) 0.032(3) 0.053(4) 0.017(2) -0.032(3) -0.024(3) Cl4 0.160(8) 0.067(4) 0.068(5) -0.015(4) -0.025(5) -0.088(5) Cl6 0.167(10) 0.136(8) 0.065(6) 0.043(5) -0.046(6) -0.105(8) Cl5 0.169(11) 0.108(8) 0.176(12) 0.008(7) -0.079(9) -0.088(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P11 2.179(3) . ? Rh1 P12 2.184(3) . ? Rh1 Cl1 2.421(3) . ? Rh1 Cl2 2.438(2) . ? Rh1 Rh2 3.1835(12) . ? Rh1 Rh3 3.1967(13) . ? Rh2 P21 2.184(3) . ? Rh2 P22 2.189(3) . ? Rh2 Cl1 2.419(2) . ? Rh2 Cl2 2.428(3) . ? Rh2 Rh3 3.1275(14) . ? Rh3 P32 2.187(3) . ? Rh3 P31 2.189(3) . ? Rh3 Cl2 2.434(2) . ? Rh3 Cl1 2.434(3) . ? P11 C10 1.815(11) . ? P11 C1 1.846(11) . ? P11 C3 1.854(11) . ? P12 C23 1.808(12) . ? P12 C2 1.840(9) . ? P12 C16 1.859(13) . ? P21 C40 1.806(11) . ? P21 C33 1.849(10) . ? P21 C31 1.857(10) . ? P22 C46 1.811(10) . ? P22 C53 1.819(11) . ? P22 C32 1.824(11) . ? P31 C70 1.815(11) . ? P31 C63 1.823(10) . ? P31 C61 1.827(10) . ? P32 C83 1.788(9) . ? P32 C76 1.822(11) . ? P32 C62 1.835(11) . ? O11 C4 1.386(14) . ? O11 C9 1.429(14) . ? O12 C17 1.37(2) . ? O12 C22' 1.46(3) . ? O12 C22 1.52(4) . ? O21 C34 1.389(15) . ? O21 C39 1.397(19) . ? O22 C47 1.364(14) . ? O22 C52 1.448(13) . ? O31 C64 1.334(14) . ? O31 C69 1.419(15) . ? O32 C77 1.360(15) . ? O32 C82 1.43(2) . ? O32 C82' 1.602(12) . ? C1 C2 1.402(16) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.362(15) . ? C3 C8 1.366(15) . ? C4 C5 1.370(17) . ? C5 C6 1.378(17) . ? C5 H5A 0.9500 . ? C6 C7 1.368(18) . ? C6 H6A 0.9500 . ? C7 C8 1.391(17) . ? C7 H7A 0.9500 . ? C8 H8A 0.9500 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C15 1.395(16) . ? C10 C11 1.406(15) . ? C11 C12 1.361(19) . ? C11 H11A 0.9500 . ? C12 C13 1.42(2) . ? C12 H12A 0.9500 . ? C13 C14 1.354(19) . ? C13 H13A 0.9500 . ? C14 C15 1.374(16) . ? C14 H14A 0.9500 . ? C15 H15A 0.9500 . ? C16 C17 1.349(18) . ? C16 C21 1.386(18) . ? C17 C18 1.36(2) . ? C18 C19 1.34(3) . ? C18 H18A 0.9500 . ? C19 C20 1.39(3) . ? C19 H19A 0.9500 . ? C20 C21 1.41(2) . ? C20 H20A 0.9500 . ? C21 H21A 0.9500 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C22' H22D 0.9800 . ? C22' H22E 0.9800 . ? C22' H22F 0.9800 . ? C23 C28 1.323(17) . ? C23 C24 1.408(17) . ? C24 C25 1.362(19) . ? C24 H24A 0.9500 . ? C25 C26 1.42(2) . ? C25 H25A 0.9500 . ? C26 C27 1.38(2) . ? C26 H26A 0.9500 . ? C27 C28 1.39(2) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C31 C32 1.497(16) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C38 1.370(15) . ? C33 C34 1.391(15) . ? C34 C35 1.325(16) . ? C35 C36 1.392(19) . ? C35 H35A 0.9500 . ? C36 C37 1.409(19) . ? C36 H36A 0.9500 . ? C37 C38 1.376(16) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.368(14) . ? C40 C45 1.412(15) . ? C41 C42 1.350(16) . ? C41 H41A 0.9500 . ? C42 C43 1.435(19) . ? C42 H42A 0.9500 . ? C43 C44 1.358(18) . ? C43 H43A 0.9500 . ? C44 C45 1.352(16) . ? C44 H44A 0.9500 . ? C45 H45A 0.9500 . ? C46 C51 1.400(15) . ? C46 C47 1.426(14) . ? C47 C48 1.335(17) . ? C48 C49 1.359(19) . ? C48 H48A 0.9500 . ? C49 C50 1.399(18) . ? C49 H49A 0.9500 . ? C50 C51 1.390(15) . ? C50 H50A 0.9500 . ? C51 H51A 0.9500 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C58 1.381(17) . ? C53 C54 1.393(16) . ? C54 C55 1.359(19) . ? C54 H54A 0.9500 . ? C55 C56 1.36(2) . ? C55 H55A 0.9500 . ? C56 C57 1.37(2) . ? C56 H56A 0.9500 . ? C57 C58 1.397(17) . ? C57 H57A 0.9500 . ? C58 H58A 0.9500 . ? C61 C62 1.537(16) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.400(15) . ? C63 C68 1.403(15) . ? C64 C65 1.418(17) . ? C65 C66 1.38(2) . ? C65 H65A 0.9500 . ? C66 C67 1.36(2) . ? C66 H66A 0.9500 . ? C67 C68 1.397(16) . ? C67 H67A 0.9500 . ? C68 H68A 0.9500 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C75 1.392(16) . ? C70 C71 1.413(16) . ? C71 C72 1.358(18) . ? C71 H71A 0.9500 . ? C72 C73 1.363(19) . ? C72 H72A 0.9500 . ? C73 C74 1.362(18) . ? C73 H73A 0.9500 . ? C74 C75 1.348(16) . ? C74 H74A 0.9500 . ? C75 H75A 0.9500 . ? C76 C81 1.352(15) . ? C76 C77 1.429(15) . ? C77 C78 1.366(16) . ? C78 C79 1.365(19) . ? C78 H78A 0.9500 . ? C79 C80 1.370(19) . ? C79 H79A 0.9500 . ? C80 C81 1.395(16) . ? C80 H80A 0.9500 . ? C81 H81A 0.9500 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C82' H82D 0.9800 . ? C82' H82E 0.9800 . ? C82' H82F 0.9800 . ? C83 C88 1.379(15) . ? C83 C84 1.4501 . ? C84 C85 1.351(17) . ? C84 H84A 0.9500 . ? C85 C86 1.38(2) . ? C85 H85A 0.9500 . ? C86 C87 1.33(2) . ? C86 H86A 0.9500 . ? C87 C88 1.399(19) . ? C87 H87A 0.9500 . ? C88 H88A 0.9500 . ? B1 F3 1.364(11) . ? B1 F2 1.365(11) . ? B1 F1 1.365(11) . ? B1 F4 1.368(11) . ? B1' F4' 1.364(11) . ? B1' F3' 1.365(11) . ? B1' F2' 1.365(11) . ? B1' F1' 1.365(11) . ? C91 Cl4 1.71(2) . ? C91 Cl3 1.70(2) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 Cl6 1.79(2) . ? C92 Cl5 1.80(2) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C92' Cl6 1.80(2) . ? C92' Cl5 1.80(2) . ? C92' H92C 0.9900 . ? C92' H92D 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P11 Rh1 P12 84.78(11) . . ? P11 Rh1 Cl1 97.68(10) . . ? P12 Rh1 Cl1 171.26(11) . . ? P11 Rh1 Cl2 172.61(10) . . ? P12 Rh1 Cl2 96.43(10) . . ? Cl1 Rh1 Cl2 82.21(9) . . ? P11 Rh1 Rh2 125.95(8) . . ? P12 Rh1 Rh2 135.35(9) . . ? Cl1 Rh1 Rh2 48.84(6) . . ? Cl2 Rh1 Rh2 49.01(6) . . ? P11 Rh1 Rh3 135.58(8) . . ? P12 Rh1 Rh3 124.18(8) . . ? Cl1 Rh1 Rh3 49.00(6) . . ? Cl2 Rh1 Rh3 48.93(6) . . ? Rh2 Rh1 Rh3 58.70(3) . . ? P21 Rh2 P22 85.15(11) . . ? P21 Rh2 Cl1 94.00(10) . . ? P22 Rh2 Cl1 176.37(10) . . ? P21 Rh2 Cl2 174.83(10) . . ? P22 Rh2 Cl2 98.62(10) . . ? Cl1 Rh2 Cl2 82.46(9) . . ? P21 Rh2 Rh3 124.81(8) . . ? P22 Rh2 Rh3 133.03(8) . . ? Cl1 Rh2 Rh3 50.10(7) . . ? Cl2 Rh2 Rh3 50.04(6) . . ? P21 Rh2 Rh1 130.29(8) . . ? P22 Rh2 Rh1 129.58(8) . . ? Cl1 Rh2 Rh1 48.91(6) . . ? Cl2 Rh2 Rh1 49.27(6) . . ? Rh3 Rh2 Rh1 60.86(3) . . ? P32 Rh3 P31 85.06(11) . . ? P32 Rh3 Cl2 95.87(10) . . ? P31 Rh3 Cl2 174.69(10) . . ? P32 Rh3 Cl1 175.23(10) . . ? P31 Rh3 Cl1 97.42(10) . . ? Cl2 Rh3 Cl1 82.03(9) . . ? P32 Rh3 Rh2 125.88(8) . . ? P31 Rh3 Rh2 133.16(8) . . ? Cl2 Rh3 Rh2 49.89(6) . . ? Cl1 Rh3 Rh2 49.66(6) . . ? P32 Rh3 Rh1 132.41(8) . . ? P31 Rh3 Rh1 127.04(7) . . ? Cl2 Rh3 Rh1 49.05(6) . . ? Cl1 Rh3 Rh1 48.65(6) . . ? Rh2 Rh3 Rh1 60.44(3) . . ? Rh2 Cl1 Rh1 82.26(8) . . ? Rh2 Cl1 Rh3 80.24(8) . . ? Rh1 Cl1 Rh3 82.35(8) . . ? Rh2 Cl2 Rh3 80.07(8) . . ? Rh2 Cl2 Rh1 81.72(8) . . ? Rh3 Cl2 Rh1 82.02(8) . . ? C10 P11 C1 107.6(5) . . ? C10 P11 C3 104.8(5) . . ? C1 P11 C3 102.3(5) . . ? C10 P11 Rh1 118.2(4) . . ? C1 P11 Rh1 109.0(4) . . ? C3 P11 Rh1 113.5(3) . . ? C23 P12 C2 112.2(5) . . ? C23 P12 C16 103.2(6) . . ? C2 P12 C16 103.1(5) . . ? C23 P12 Rh1 117.8(4) . . ? C2 P12 Rh1 106.0(4) . . ? C16 P12 Rh1 113.7(4) . . ? C40 P21 C33 103.5(5) . . ? C40 P21 C31 110.1(5) . . ? C33 P21 C31 102.0(5) . . ? C40 P21 Rh2 115.7(4) . . ? C33 P21 Rh2 115.3(4) . . ? C31 P21 Rh2 109.3(4) . . ? C46 P22 C53 101.8(5) . . ? C46 P22 C32 105.7(5) . . ? C53 P22 C32 108.5(5) . . ? C46 P22 Rh2 114.6(3) . . ? C53 P22 Rh2 116.9(3) . . ? C32 P22 Rh2 108.6(4) . . ? C70 P31 C63 100.5(5) . . ? C70 P31 C61 110.1(5) . . ? C63 P31 C61 104.4(5) . . ? C70 P31 Rh3 115.9(3) . . ? C63 P31 Rh3 114.8(4) . . ? C61 P31 Rh3 110.2(3) . . ? C83 P32 C76 103.6(5) . . ? C83 P32 C62 107.7(5) . . ? C76 P32 C62 103.8(5) . . ? C83 P32 Rh3 115.8(3) . . ? C76 P32 Rh3 115.3(4) . . ? C62 P32 Rh3 109.6(4) . . ? C4 O11 C9 118.7(10) . . ? C17 O12 C22' 125.0(15) . . ? C17 O12 C22 105(2) . . ? C22' O12 C22 43.1(17) . . ? C34 O21 C39 116.4(12) . . ? C47 O22 C52 115.8(9) . . ? C64 O31 C69 120.9(11) . . ? C77 O32 C82 118.2(12) . . ? C77 O32 C82' 106.8(8) . . ? C82 O32 C82' 32.4(11) . . ? C2 C1 P11 102.6(8) . . ? C2 C1 H1A 111.3 . . ? P11 C1 H1A 111.3 . . ? C2 C1 H1B 111.3 . . ? P11 C1 H1B 111.3 . . ? H1A C1 H1B 109.2 . . ? C1 C2 P12 110.2(8) . . ? C1 C2 H2A 109.6 . . ? P12 C2 H2A 109.6 . . ? C1 C2 H2B 109.6 . . ? P12 C2 H2B 109.6 . . ? H2A C2 H2B 108.1 . . ? C4 C3 C8 119.5(11) . . ? C4 C3 P11 123.2(9) . . ? C8 C3 P11 117.1(8) . . ? C3 C4 C5 120.8(11) . . ? C3 C4 O11 117.1(11) . . ? C5 C4 O11 122.1(10) . . ? C4 C5 C6 119.9(11) . . ? C4 C5 H5A 120.0 . . ? C6 C5 H5A 120.0 . . ? C7 C6 C5 119.8(12) . . ? C7 C6 H6A 120.1 . . ? C5 C6 H6A 120.1 . . ? C6 C7 C8 119.5(13) . . ? C6 C7 H7A 120.2 . . ? C8 C7 H7A 120.2 . . ? C3 C8 C7 120.4(12) . . ? C3 C8 H8A 119.8 . . ? C7 C8 H8A 119.8 . . ? O11 C9 H9A 109.5 . . ? O11 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? O11 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C10 C11 117.4(10) . . ? C15 C10 P11 119.6(8) . . ? C11 C10 P11 122.9(9) . . ? C12 C11 C10 122.0(12) . . ? C12 C11 H11A 119.0 . . ? C10 C11 H11A 119.0 . . ? C11 C12 C13 118.7(12) . . ? C11 C12 H12A 120.6 . . ? C13 C12 H12A 120.6 . . ? C14 C13 C12 119.8(12) . . ? C14 C13 H13A 120.1 . . ? C12 C13 H13A 120.1 . . ? C13 C14 C15 121.2(13) . . ? C13 C14 H14A 119.4 . . ? C15 C14 H14A 119.4 . . ? C14 C15 C10 120.7(11) . . ? C14 C15 H15A 119.7 . . ? C10 C15 H15A 119.7 . . ? C17 C16 C21 121.6(13) . . ? C17 C16 P12 123.1(12) . . ? C21 C16 P12 115.2(9) . . ? C16 C17 C18 119.8(17) . . ? C16 C17 O12 116.9(14) . . ? C18 C17 O12 123.3(15) . . ? C19 C18 C17 121.7(17) . . ? C19 C18 H18A 119.2 . . ? C17 C18 H18A 119.2 . . ? C18 C19 C20 120.3(18) . . ? C18 C19 H19A 119.9 . . ? C20 C19 H19A 119.9 . . ? C19 C20 C21 119(2) . . ? C19 C20 H20A 120.7 . . ? C21 C20 H20A 120.7 . . ? C16 C21 C20 117.9(15) . . ? C16 C21 H21A 121.0 . . ? C20 C21 H21A 121.0 . . ? O12 C22 H22A 109.5 . . ? O12 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? O12 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O12 C22' H22D 109.5 . . ? O12 C22' H22E 109.5 . . ? H22D C22' H22E 109.5 . . ? O12 C22' H22F 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? C28 C23 C24 115.1(12) . . ? C28 C23 P12 122.5(11) . . ? C24 C23 P12 121.7(9) . . ? C25 C24 C23 122.3(13) . . ? C25 C24 H24A 118.8 . . ? C23 C24 H24A 118.8 . . ? C24 C25 C26 119.4(14) . . ? C24 C25 H25A 120.3 . . ? C26 C25 H25A 120.3 . . ? C27 C26 C25 118.5(14) . . ? C27 C26 H26A 120.8 . . ? C25 C26 H26A 120.8 . . ? C26 C27 C28 117.9(15) . . ? C26 C27 H27A 121.1 . . ? C28 C27 H27A 121.1 . . ? C23 C28 C27 126.0(14) . . ? C23 C28 H28A 117.0 . . ? C27 C28 H28A 117.0 . . ? C32 C31 P21 105.0(7) . . ? C32 C31 H31A 110.7 . . ? P21 C31 H31A 110.7 . . ? C32 C31 H31B 110.7 . . ? P21 C31 H31B 110.7 . . ? H31A C31 H31B 108.8 . . ? C31 C32 P22 107.0(7) . . ? C31 C32 H32A 110.3 . . ? P22 C32 H32A 110.3 . . ? C31 C32 H32B 110.3 . . ? P22 C32 H32B 110.3 . . ? H32A C32 H32B 108.6 . . ? C38 C33 C34 117.7(10) . . ? C38 C33 P21 117.7(8) . . ? C34 C33 P21 124.4(9) . . ? C35 C34 O21 122.9(11) . . ? C35 C34 C33 122.4(12) . . ? O21 C34 C33 114.7(10) . . ? C34 C35 C36 119.9(12) . . ? C34 C35 H35A 120.1 . . ? C36 C35 H35A 120.1 . . ? C35 C36 C37 119.9(11) . . ? C35 C36 H36A 120.0 . . ? C37 C36 H36A 120.0 . . ? C38 C37 C36 117.5(12) . . ? C38 C37 H37A 121.2 . . ? C36 C37 H37A 121.2 . . ? C33 C38 C37 122.4(11) . . ? C33 C38 H38A 118.8 . . ? C37 C38 H38A 118.8 . . ? O21 C39 H39A 109.5 . . ? O21 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O21 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 C45 116.8(10) . . ? C41 C40 P21 125.6(9) . . ? C45 C40 P21 117.0(8) . . ? C42 C41 C40 123.0(12) . . ? C42 C41 H41A 118.5 . . ? C40 C41 H41A 118.5 . . ? C41 C42 C43 118.8(11) . . ? C41 C42 H42A 120.6 . . ? C43 C42 H42A 120.6 . . ? C44 C43 C42 118.6(12) . . ? C44 C43 H43A 120.7 . . ? C42 C43 H43A 120.7 . . ? C45 C44 C43 121.0(12) . . ? C45 C44 H44A 119.5 . . ? C43 C44 H44A 119.5 . . ? C44 C45 C40 121.5(11) . . ? C44 C45 H45A 119.2 . . ? C40 C45 H45A 119.2 . . ? C51 C46 C47 116.7(10) . . ? C51 C46 P22 117.6(7) . . ? C47 C46 P22 125.7(8) . . ? C48 C47 O22 124.8(11) . . ? C48 C47 C46 120.8(11) . . ? O22 C47 C46 114.4(9) . . ? C47 C48 C49 123.0(12) . . ? C47 C48 H48A 118.5 . . ? C49 C48 H48A 118.5 . . ? C48 C49 C50 118.7(11) . . ? C48 C49 H49A 120.7 . . ? C50 C49 H49A 120.7 . . ? C49 C50 C51 119.7(12) . . ? C49 C50 H50A 120.1 . . ? C51 C50 H50A 120.1 . . ? C50 C51 C46 121.1(11) . . ? C50 C51 H51A 119.5 . . ? C46 C51 H51A 119.5 . . ? O22 C52 H52A 109.5 . . ? O22 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? O22 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C58 C53 C54 118.2(11) . . ? C58 C53 P22 117.7(8) . . ? C54 C53 P22 123.3(9) . . ? C55 C54 C53 120.7(13) . . ? C55 C54 H54A 119.6 . . ? C53 C54 H54A 119.6 . . ? C54 C55 C56 119.5(13) . . ? C54 C55 H55A 120.3 . . ? C56 C55 H55A 120.3 . . ? C55 C56 C57 123.1(13) . . ? C55 C56 H56A 118.4 . . ? C57 C56 H56A 118.4 . . ? C56 C57 C58 116.5(13) . . ? C56 C57 H57A 121.7 . . ? C58 C57 H57A 121.7 . . ? C53 C58 C57 121.9(12) . . ? C53 C58 H58A 119.1 . . ? C57 C58 H58A 119.1 . . ? C62 C61 P31 107.2(7) . . ? C62 C61 H61A 110.3 . . ? P31 C61 H61A 110.3 . . ? C62 C61 H61B 110.3 . . ? P31 C61 H61B 110.3 . . ? H61A C61 H61B 108.5 . . ? C61 C62 P32 105.5(8) . . ? C61 C62 H62A 110.6 . . ? P32 C62 H62A 110.6 . . ? C61 C62 H62B 110.6 . . ? P32 C62 H62B 110.6 . . ? H62A C62 H62B 108.8 . . ? C64 C63 C68 119.1(10) . . ? C64 C63 P31 122.6(8) . . ? C68 C63 P31 118.3(8) . . ? O31 C64 C63 116.4(10) . . ? O31 C64 C65 124.6(11) . . ? C63 C64 C65 118.9(11) . . ? C66 C65 C64 120.3(12) . . ? C66 C65 H65A 119.9 . . ? C64 C65 H65A 119.9 . . ? C67 C66 C65 120.8(12) . . ? C67 C66 H66A 119.6 . . ? C65 C66 H66A 119.6 . . ? C66 C67 C68 120.2(13) . . ? C66 C67 H67A 119.9 . . ? C68 C67 H67A 119.9 . . ? C67 C68 C63 120.4(11) . . ? C67 C68 H68A 119.8 . . ? C63 C68 H68A 119.8 . . ? O31 C69 H69A 109.5 . . ? O31 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? O31 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C75 C70 C71 115.8(11) . . ? C75 C70 P31 120.3(8) . . ? C71 C70 P31 123.5(9) . . ? C72 C71 C70 122.0(13) . . ? C72 C71 H71A 119.0 . . ? C70 C71 H71A 119.0 . . ? C71 C72 C73 118.7(12) . . ? C71 C72 H72A 120.6 . . ? C73 C72 H72A 120.6 . . ? C72 C73 C74 121.8(12) . . ? C72 C73 H73A 119.1 . . ? C74 C73 H73A 119.1 . . ? C75 C74 C73 119.3(13) . . ? C75 C74 H74A 120.3 . . ? C73 C74 H74A 120.3 . . ? C74 C75 C70 122.4(11) . . ? C74 C75 H75A 118.8 . . ? C70 C75 H75A 118.8 . . ? C81 C76 C77 117.5(10) . . ? C81 C76 P32 118.3(8) . . ? C77 C76 P32 124.0(9) . . ? O32 C77 C78 126.2(11) . . ? O32 C77 C76 113.7(10) . . ? C78 C77 C76 120.1(12) . . ? C79 C78 C77 121.4(12) . . ? C79 C78 H78A 119.3 . . ? C77 C78 H78A 119.3 . . ? C78 C79 C80 118.8(12) . . ? C78 C79 H79A 120.6 . . ? C80 C79 H79A 120.6 . . ? C79 C80 C81 120.7(13) . . ? C79 C80 H80A 119.7 . . ? C81 C80 H80A 119.7 . . ? C76 C81 C80 121.3(11) . . ? C76 C81 H81A 119.4 . . ? C80 C81 H81A 119.4 . . ? O32 C82 H82A 109.5 . . ? O32 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? O32 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? O32 C82' H82D 109.5 . . ? O32 C82' H82E 109.5 . . ? H82D C82' H82E 109.5 . . ? O32 C82' H82F 109.5 . . ? H82D C82' H82F 109.5 . . ? H82E C82' H82F 109.5 . . ? C88 C83 C84 115.5(6) . . ? C88 C83 P32 122.2(7) . . ? C84 C83 P32 121.1(3) . . ? C85 C84 C83 118.9(8) . . ? C85 C84 H84A 120.5 . . ? C83 C84 H84A 120.5 . . ? C84 C85 C86 123.9(13) . . ? C84 C85 H85A 118.0 . . ? C86 C85 H85A 118.0 . . ? C87 C86 C85 117.9(12) . . ? C87 C86 H86A 121.1 . . ? C85 C86 H86A 121.1 . . ? C86 C87 C88 120.9(13) . . ? C86 C87 H87A 119.5 . . ? C88 C87 H87A 119.5 . . ? C83 C88 C87 122.7(12) . . ? C83 C88 H88A 118.7 . . ? C87 C88 H88A 118.7 . . ? F3 B1 F2 104(2) . . ? F3 B1 F1 115(2) . . ? F2 B1 F1 122(2) . . ? F3 B1 F4 100(2) . . ? F2 B1 F4 112(2) . . ? F1 B1 F4 101(2) . . ? F4' B1' F3' 124(3) . . ? F4' B1' F2' 110(3) . . ? F3' B1' F2' 113(3) . . ? F4' B1' F1' 100(2) . . ? F3' B1' F1' 115(3) . . ? F2' B1' F1' 89(2) . . ? Cl4 C91 Cl3 111.6(14) . . ? Cl4 C91 H91A 109.3 . . ? Cl3 C91 H91A 109.3 . . ? Cl4 C91 H91B 109.3 . . ? Cl3 C91 H91B 109.3 . . ? H91A C91 H91B 108.0 . . ? Cl6 C92 Cl5 104(2) . . ? Cl6 C92 H92A 110.9 . . ? Cl5 C92 H92A 110.9 . . ? Cl6 C92 H92B 110.9 . . ? Cl5 C92 H92B 110.9 . . ? H92A C92 H92B 109.0 . . ? Cl6 C92' Cl5 104(2) . . ? Cl6 C92' H92C 110.9 . . ? Cl5 C92' H92C 110.9 . . ? Cl6 C92' H92D 110.9 . . ? Cl5 C92' H92D 110.9 . . ? H92C C92' H92D 109.0 . . ? C92 Cl6 C92' 28(2) . . ? C92' Cl5 C92 28(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P11 Rh1 Rh2 P21 13.68(14) . . . . ? P12 Rh1 Rh2 P21 138.73(15) . . . . ? Cl1 Rh1 Rh2 P21 -51.82(13) . . . . ? Cl2 Rh1 Rh2 P21 -173.23(13) . . . . ? Rh3 Rh1 Rh2 P21 -112.59(10) . . . . ? P11 Rh1 Rh2 P22 -110.17(14) . . . . ? P12 Rh1 Rh2 P22 14.88(16) . . . . ? Cl1 Rh1 Rh2 P22 -175.67(14) . . . . ? Cl2 Rh1 Rh2 P22 62.92(13) . . . . ? Rh3 Rh1 Rh2 P22 123.56(11) . . . . ? P11 Rh1 Rh2 Cl1 65.50(13) . . . . ? P12 Rh1 Rh2 Cl1 -169.45(15) . . . . ? Cl2 Rh1 Rh2 Cl1 -121.41(11) . . . . ? Rh3 Rh1 Rh2 Cl1 -60.77(8) . . . . ? P11 Rh1 Rh2 Cl2 -173.09(13) . . . . ? P12 Rh1 Rh2 Cl2 -48.04(14) . . . . ? Cl1 Rh1 Rh2 Cl2 121.41(11) . . . . ? Rh3 Rh1 Rh2 Cl2 60.64(8) . . . . ? P11 Rh1 Rh2 Rh3 126.27(10) . . . . ? P12 Rh1 Rh2 Rh3 -108.68(12) . . . . ? Cl1 Rh1 Rh2 Rh3 60.77(8) . . . . ? Cl2 Rh1 Rh2 Rh3 -60.64(8) . . . . ? P21 Rh2 Rh3 P32 -115.92(13) . . . . ? P22 Rh2 Rh3 P32 4.61(14) . . . . ? Cl1 Rh2 Rh3 P32 -177.85(13) . . . . ? Cl2 Rh2 Rh3 P32 63.62(12) . . . . ? Rh1 Rh2 Rh3 P32 123.13(10) . . . . ? P21 Rh2 Rh3 P31 6.27(13) . . . . ? P22 Rh2 Rh3 P31 126.80(14) . . . . ? Cl1 Rh2 Rh3 P31 -55.65(12) . . . . ? Cl2 Rh2 Rh3 P31 -174.18(13) . . . . ? Rh1 Rh2 Rh3 P31 -114.67(10) . . . . ? P21 Rh2 Rh3 Cl2 -179.55(12) . . . . ? P22 Rh2 Rh3 Cl2 -59.01(12) . . . . ? Cl1 Rh2 Rh3 Cl2 118.53(11) . . . . ? Rh1 Rh2 Rh3 Cl2 59.51(8) . . . . ? P21 Rh2 Rh3 Cl1 61.93(12) . . . . ? P22 Rh2 Rh3 Cl1 -177.54(13) . . . . ? Cl2 Rh2 Rh3 Cl1 -118.53(11) . . . . ? Rh1 Rh2 Rh3 Cl1 -59.02(8) . . . . ? P21 Rh2 Rh3 Rh1 120.94(10) . . . . ? P22 Rh2 Rh3 Rh1 -118.52(11) . . . . ? Cl1 Rh2 Rh3 Rh1 59.02(8) . . . . ? Cl2 Rh2 Rh3 Rh1 -59.51(7) . . . . ? P11 Rh1 Rh3 P32 135.58(15) . . . . ? P12 Rh1 Rh3 P32 13.17(15) . . . . ? Cl1 Rh1 Rh3 P32 -173.76(13) . . . . ? Cl2 Rh1 Rh3 P32 -52.47(13) . . . . ? Rh2 Rh1 Rh3 P32 -113.24(10) . . . . ? P11 Rh1 Rh3 P31 12.68(15) . . . . ? P12 Rh1 Rh3 P31 -109.73(15) . . . . ? Cl1 Rh1 Rh3 P31 63.34(12) . . . . ? Cl2 Rh1 Rh3 P31 -175.37(13) . . . . ? Rh2 Rh1 Rh3 P31 123.86(10) . . . . ? P11 Rh1 Rh3 Cl2 -171.94(15) . . . . ? P12 Rh1 Rh3 Cl2 65.64(13) . . . . ? Cl1 Rh1 Rh3 Cl2 -121.28(11) . . . . ? Rh2 Rh1 Rh3 Cl2 -60.76(8) . . . . ? P11 Rh1 Rh3 Cl1 -50.66(14) . . . . ? P12 Rh1 Rh3 Cl1 -173.08(13) . . . . ? Cl2 Rh1 Rh3 Cl1 121.28(11) . . . . ? Rh2 Rh1 Rh3 Cl1 60.52(8) . . . . ? P11 Rh1 Rh3 Rh2 -111.18(12) . . . . ? P12 Rh1 Rh3 Rh2 126.41(11) . . . . ? Cl1 Rh1 Rh3 Rh2 -60.52(8) . . . . ? Cl2 Rh1 Rh3 Rh2 60.76(8) . . . . ? P21 Rh2 Cl1 Rh1 143.06(9) . . . . ? P22 Rh2 Cl1 Rh1 66.8(17) . . . . ? Cl2 Rh2 Cl1 Rh1 -40.73(8) . . . . ? Rh3 Rh2 Cl1 Rh1 -83.51(8) . . . . ? P21 Rh2 Cl1 Rh3 -133.43(9) . . . . ? P22 Rh2 Cl1 Rh3 150.3(16) . . . . ? Cl2 Rh2 Cl1 Rh3 42.79(7) . . . . ? Rh1 Rh2 Cl1 Rh3 83.51(7) . . . . ? P11 Rh1 Cl1 Rh2 -131.99(9) . . . . ? P12 Rh1 Cl1 Rh2 122.1(6) . . . . ? Cl2 Rh1 Cl1 Rh2 40.56(8) . . . . ? Rh3 Rh1 Cl1 Rh2 81.12(7) . . . . ? P11 Rh1 Cl1 Rh3 146.89(9) . . . . ? P12 Rh1 Cl1 Rh3 41.0(7) . . . . ? Cl2 Rh1 Cl1 Rh3 -40.56(8) . . . . ? Rh2 Rh1 Cl1 Rh3 -81.12(7) . . . . ? P32 Rh3 Cl1 Rh2 21.5(12) . . . . ? P31 Rh3 Cl1 Rh2 142.60(9) . . . . ? Cl2 Rh3 Cl1 Rh2 -42.73(8) . . . . ? Rh1 Rh3 Cl1 Rh2 -83.40(7) . . . . ? P32 Rh3 Cl1 Rh1 104.9(12) . . . . ? P31 Rh3 Cl1 Rh1 -133.99(8) . . . . ? Cl2 Rh3 Cl1 Rh1 40.68(7) . . . . ? Rh2 Rh3 Cl1 Rh1 83.40(7) . . . . ? P21 Rh2 Cl2 Rh3 4.1(11) . . . . ? P22 Rh2 Cl2 Rh3 140.67(8) . . . . ? Cl1 Rh2 Cl2 Rh3 -42.83(8) . . . . ? Rh1 Rh2 Cl2 Rh3 -83.29(7) . . . . ? P21 Rh2 Cl2 Rh1 87.4(11) . . . . ? P22 Rh2 Cl2 Rh1 -136.05(9) . . . . ? Cl1 Rh2 Cl2 Rh1 40.45(7) . . . . ? Rh3 Rh2 Cl2 Rh1 83.29(7) . . . . ? P32 Rh3 Cl2 Rh2 -133.14(9) . . . . ? P31 Rh3 Cl2 Rh2 127.0(11) . . . . ? Cl1 Rh3 Cl2 Rh2 42.55(7) . . . . ? Rh1 Rh3 Cl2 Rh2 82.92(7) . . . . ? P32 Rh3 Cl2 Rh1 143.94(9) . . . . ? P31 Rh3 Cl2 Rh1 44.1(11) . . . . ? Cl1 Rh3 Cl2 Rh1 -40.38(8) . . . . ? Rh2 Rh3 Cl2 Rh1 -82.92(7) . . . . ? P11 Rh1 Cl2 Rh2 49.2(8) . . . . ? P12 Rh1 Cl2 Rh2 148.27(10) . . . . ? Cl1 Rh1 Cl2 Rh2 -40.43(8) . . . . ? Rh3 Rh1 Cl2 Rh2 -81.05(7) . . . . ? P11 Rh1 Cl2 Rh3 130.3(8) . . . . ? P12 Rh1 Cl2 Rh3 -130.68(10) . . . . ? Cl1 Rh1 Cl2 Rh3 40.62(8) . . . . ? Rh2 Rh1 Cl2 Rh3 81.05(7) . . . . ? P12 Rh1 P11 C10 138.9(4) . . . . ? Cl1 Rh1 P11 C10 -32.7(4) . . . . ? Cl2 Rh1 P11 C10 -121.3(8) . . . . ? Rh2 Rh1 P11 C10 -76.4(4) . . . . ? Rh3 Rh1 P11 C10 3.4(4) . . . . ? P12 Rh1 P11 C1 15.7(5) . . . . ? Cl1 Rh1 P11 C1 -155.9(5) . . . . ? Cl2 Rh1 P11 C1 115.5(9) . . . . ? Rh2 Rh1 P11 C1 160.4(4) . . . . ? Rh3 Rh1 P11 C1 -119.8(4) . . . . ? P12 Rh1 P11 C3 -97.7(4) . . . . ? Cl1 Rh1 P11 C3 90.7(4) . . . . ? Cl2 Rh1 P11 C3 2.1(10) . . . . ? Rh2 Rh1 P11 C3 47.0(4) . . . . ? Rh3 Rh1 P11 C3 126.8(4) . . . . ? P11 Rh1 P12 C23 136.7(5) . . . . ? Cl1 Rh1 P12 C23 -116.4(8) . . . . ? Cl2 Rh1 P12 C23 -35.9(5) . . . . ? Rh2 Rh1 P12 C23 -1.5(5) . . . . ? Rh3 Rh1 P12 C23 -79.7(5) . . . . ? P11 Rh1 P12 C2 10.2(4) . . . . ? Cl1 Rh1 P12 C2 117.0(7) . . . . ? Cl2 Rh1 P12 C2 -162.5(4) . . . . ? Rh2 Rh1 P12 C2 -128.1(4) . . . . ? Rh3 Rh1 P12 C2 153.8(4) . . . . ? P11 Rh1 P12 C16 -102.4(4) . . . . ? Cl1 Rh1 P12 C16 4.4(8) . . . . ? Cl2 Rh1 P12 C16 84.9(4) . . . . ? Rh2 Rh1 P12 C16 119.3(4) . . . . ? Rh3 Rh1 P12 C16 41.2(4) . . . . ? P22 Rh2 P21 C40 136.4(4) . . . . ? Cl1 Rh2 P21 C40 -40.1(4) . . . . ? Cl2 Rh2 P21 C40 -86.7(12) . . . . ? Rh3 Rh2 P21 C40 -82.8(4) . . . . ? Rh1 Rh2 P21 C40 -3.6(4) . . . . ? P22 Rh2 P21 C33 -102.7(3) . . . . ? Cl1 Rh2 P21 C33 80.9(3) . . . . ? Cl2 Rh2 P21 C33 34.3(12) . . . . ? Rh3 Rh2 P21 C33 38.1(4) . . . . ? Rh1 Rh2 P21 C33 117.3(3) . . . . ? P22 Rh2 P21 C31 11.5(4) . . . . ? Cl1 Rh2 P21 C31 -165.0(4) . . . . ? Cl2 Rh2 P21 C31 148.4(11) . . . . ? Rh3 Rh2 P21 C31 152.3(4) . . . . ? Rh1 Rh2 P21 C31 -128.6(4) . . . . ? P21 Rh2 P22 C46 -103.1(4) . . . . ? Cl1 Rh2 P22 C46 -26.5(18) . . . . ? Cl2 Rh2 P22 C46 80.5(4) . . . . ? Rh3 Rh2 P22 C46 122.1(4) . . . . ? Rh1 Rh2 P22 C46 37.4(4) . . . . ? P21 Rh2 P22 C53 137.9(4) . . . . ? Cl1 Rh2 P22 C53 -145.6(16) . . . . ? Cl2 Rh2 P22 C53 -38.5(4) . . . . ? Rh3 Rh2 P22 C53 3.1(4) . . . . ? Rh1 Rh2 P22 C53 -81.6(4) . . . . ? P21 Rh2 P22 C32 14.8(4) . . . . ? Cl1 Rh2 P22 C32 91.3(17) . . . . ? Cl2 Rh2 P22 C32 -161.6(4) . . . . ? Rh3 Rh2 P22 C32 -120.0(4) . . . . ? Rh1 Rh2 P22 C32 155.3(4) . . . . ? P32 Rh3 P31 C70 134.9(4) . . . . ? Cl2 Rh3 P31 C70 -124.7(11) . . . . ? Cl1 Rh3 P31 C70 -41.0(4) . . . . ? Rh2 Rh3 P31 C70 -1.6(4) . . . . ? Rh1 Rh3 P31 C70 -83.5(4) . . . . ? P32 Rh3 P31 C63 -108.4(4) . . . . ? Cl2 Rh3 P31 C63 -8.1(13) . . . . ? Cl1 Rh3 P31 C63 75.6(4) . . . . ? Rh2 Rh3 P31 C63 115.0(4) . . . . ? Rh1 Rh3 P31 C63 33.1(4) . . . . ? P32 Rh3 P31 C61 9.1(4) . . . . ? Cl2 Rh3 P31 C61 109.4(12) . . . . ? Cl1 Rh3 P31 C61 -166.9(4) . . . . ? Rh2 Rh3 P31 C61 -127.5(4) . . . . ? Rh1 Rh3 P31 C61 150.6(4) . . . . ? P31 Rh3 P32 C83 138.7(3) . . . . ? Cl2 Rh3 P32 C83 -36.0(3) . . . . ? Cl1 Rh3 P32 C83 -99.7(12) . . . . ? Rh2 Rh3 P32 C83 -79.6(3) . . . . ? Rh1 Rh3 P32 C83 1.0(4) . . . . ? P31 Rh3 P32 C76 -100.1(4) . . . . ? Cl2 Rh3 P32 C76 85.2(4) . . . . ? Cl1 Rh3 P32 C76 21.5(13) . . . . ? Rh2 Rh3 P32 C76 41.6(4) . . . . ? Rh1 Rh3 P32 C76 122.2(4) . . . . ? P31 Rh3 P32 C62 16.6(4) . . . . ? Cl2 Rh3 P32 C62 -158.2(4) . . . . ? Cl1 Rh3 P32 C62 138.2(12) . . . . ? Rh2 Rh3 P32 C62 158.3(4) . . . . ? Rh1 Rh3 P32 C62 -121.2(4) . . . . ? C10 P11 C1 C2 -175.2(7) . . . . ? C3 P11 C1 C2 74.6(8) . . . . ? Rh1 P11 C1 C2 -45.8(8) . . . . ? P11 C1 C2 P12 55.5(9) . . . . ? C23 P12 C2 C1 -174.6(8) . . . . ? C16 P12 C2 C1 75.1(9) . . . . ? Rh1 P12 C2 C1 -44.7(9) . . . . ? C10 P11 C3 C4 -50.4(10) . . . . ? C1 P11 C3 C4 61.8(10) . . . . ? Rh1 P11 C3 C4 179.1(8) . . . . ? C10 P11 C3 C8 135.1(8) . . . . ? C1 P11 C3 C8 -112.6(9) . . . . ? Rh1 P11 C3 C8 4.7(9) . . . . ? C8 C3 C4 C5 -3.8(17) . . . . ? P11 C3 C4 C5 -178.1(9) . . . . ? C8 C3 C4 O11 176.2(10) . . . . ? P11 C3 C4 O11 1.9(15) . . . . ? C9 O11 C4 C3 163.8(12) . . . . ? C9 O11 C4 C5 -16.3(18) . . . . ? C3 C4 C5 C6 3.0(17) . . . . ? O11 C4 C5 C6 -177.0(11) . . . . ? C4 C5 C6 C7 -2.3(18) . . . . ? C5 C6 C7 C8 2.4(18) . . . . ? C4 C3 C8 C7 3.9(16) . . . . ? P11 C3 C8 C7 178.6(9) . . . . ? C6 C7 C8 C3 -3.3(18) . . . . ? C1 P11 C10 C15 -168.1(9) . . . . ? C3 P11 C10 C15 -59.6(10) . . . . ? Rh1 P11 C10 C15 68.0(10) . . . . ? C1 P11 C10 C11 13.7(12) . . . . ? C3 P11 C10 C11 122.2(11) . . . . ? Rh1 P11 C10 C11 -110.2(10) . . . . ? C15 C10 C11 C12 -2(2) . . . . ? P11 C10 C11 C12 176.7(12) . . . . ? C10 C11 C12 C13 -1(2) . . . . ? C11 C12 C13 C14 3(2) . . . . ? C12 C13 C14 C15 -3(2) . . . . ? C13 C14 C15 C10 0(2) . . . . ? C11 C10 C15 C14 2.3(18) . . . . ? P11 C10 C15 C14 -176.0(9) . . . . ? C23 P12 C16 C17 -45.8(11) . . . . ? C2 P12 C16 C17 71.0(11) . . . . ? Rh1 P12 C16 C17 -174.6(9) . . . . ? C23 P12 C16 C21 133.4(9) . . . . ? C2 P12 C16 C21 -109.7(9) . . . . ? Rh1 P12 C16 C21 4.6(9) . . . . ? C21 C16 C17 C18 1.6(19) . . . . ? P12 C16 C17 C18 -179.2(11) . . . . ? C21 C16 C17 O12 178.4(11) . . . . ? P12 C16 C17 O12 -2.4(17) . . . . ? C22' O12 C17 C16 141.5(18) . . . . ? C22 O12 C17 C16 -176(2) . . . . ? C22' O12 C17 C18 -42(2) . . . . ? C22 O12 C17 C18 1(3) . . . . ? C16 C17 C18 C19 -2(2) . . . . ? O12 C17 C18 C19 -178.8(15) . . . . ? C17 C18 C19 C20 2(3) . . . . ? C18 C19 C20 C21 -1(2) . . . . ? C17 C16 C21 C20 -0.8(17) . . . . ? P12 C16 C21 C20 179.9(9) . . . . ? C19 C20 C21 C16 0.7(19) . . . . ? C2 P12 C23 C28 -162.0(12) . . . . ? C16 P12 C23 C28 -51.8(13) . . . . ? Rh1 P12 C23 C28 74.4(13) . . . . ? C2 P12 C23 C24 28.1(12) . . . . ? C16 P12 C23 C24 138.3(10) . . . . ? Rh1 P12 C23 C24 -95.5(10) . . . . ? C28 C23 C24 C25 9(2) . . . . ? P12 C23 C24 C25 -180.0(11) . . . . ? C23 C24 C25 C26 -4(2) . . . . ? C24 C25 C26 C27 -2(3) . . . . ? C25 C26 C27 C28 2(3) . . . . ? C24 C23 C28 C27 -10(2) . . . . ? P12 C23 C28 C27 179.2(14) . . . . ? C26 C27 C28 C23 5(3) . . . . ? C40 P21 C31 C32 -169.3(7) . . . . ? C33 P21 C31 C32 81.2(8) . . . . ? Rh2 P21 C31 C32 -41.2(8) . . . . ? P21 C31 C32 P22 52.5(8) . . . . ? C46 P22 C32 C31 78.4(8) . . . . ? C53 P22 C32 C31 -173.0(7) . . . . ? Rh2 P22 C32 C31 -45.0(8) . . . . ? C40 P21 C33 C38 126.6(8) . . . . ? C31 P21 C33 C38 -119.0(8) . . . . ? Rh2 P21 C33 C38 -0.7(9) . . . . ? C40 P21 C33 C34 -57.8(9) . . . . ? C31 P21 C33 C34 56.6(10) . . . . ? Rh2 P21 C33 C34 174.9(8) . . . . ? C39 O21 C34 C35 15(2) . . . . ? C39 O21 C34 C33 -165.1(15) . . . . ? C38 C33 C34 C35 -1.4(16) . . . . ? P21 C33 C34 C35 -177.0(9) . . . . ? C38 C33 C34 O21 178.3(9) . . . . ? P21 C33 C34 O21 2.7(14) . . . . ? O21 C34 C35 C36 -179.0(11) . . . . ? C33 C34 C35 C36 0.7(18) . . . . ? C34 C35 C36 C37 1.7(18) . . . . ? C35 C36 C37 C38 -3.4(17) . . . . ? C34 C33 C38 C37 -0.4(15) . . . . ? P21 C33 C38 C37 175.5(8) . . . . ? C36 C37 C38 C33 2.7(16) . . . . ? C33 P21 C40 C41 -21.7(11) . . . . ? C31 P21 C40 C41 -130.1(10) . . . . ? Rh2 P21 C40 C41 105.4(10) . . . . ? C33 P21 C40 C45 166.7(8) . . . . ? C31 P21 C40 C45 58.3(10) . . . . ? Rh2 P21 C40 C45 -66.2(9) . . . . ? C45 C40 C41 C42 -1.6(17) . . . . ? P21 C40 C41 C42 -173.2(9) . . . . ? C40 C41 C42 C43 1.1(18) . . . . ? C41 C42 C43 C44 1.6(19) . . . . ? C42 C43 C44 C45 -3.7(19) . . . . ? C43 C44 C45 C40 3.2(19) . . . . ? C41 C40 C45 C44 -0.5(17) . . . . ? P21 C40 C45 C44 171.8(9) . . . . ? C53 P22 C46 C51 110.1(9) . . . . ? C32 P22 C46 C51 -136.6(9) . . . . ? Rh2 P22 C46 C51 -17.1(9) . . . . ? C53 P22 C46 C47 -68.6(10) . . . . ? C32 P22 C46 C47 44.7(10) . . . . ? Rh2 P22 C46 C47 164.2(8) . . . . ? C52 O22 C47 C48 5.5(17) . . . . ? C52 O22 C47 C46 -175.1(11) . . . . ? C51 C46 C47 C48 0.3(17) . . . . ? P22 C46 C47 C48 179.0(9) . . . . ? C51 C46 C47 O22 -179.1(10) . . . . ? P22 C46 C47 O22 -0.4(14) . . . . ? O22 C47 C48 C49 176.1(12) . . . . ? C46 C47 C48 C49 -3(2) . . . . ? C47 C48 C49 C50 4(2) . . . . ? C48 C49 C50 C51 -1(2) . . . . ? C49 C50 C51 C46 -1.9(19) . . . . ? C47 C46 C51 C50 2.2(16) . . . . ? P22 C46 C51 C50 -176.6(9) . . . . ? C46 P22 C53 C58 -56.7(10) . . . . ? C32 P22 C53 C58 -167.9(9) . . . . ? Rh2 P22 C53 C58 69.0(10) . . . . ? C46 P22 C53 C54 133.7(10) . . . . ? C32 P22 C53 C54 22.5(11) . . . . ? Rh2 P22 C53 C54 -100.7(10) . . . . ? C58 C53 C54 C55 3.7(18) . . . . ? P22 C53 C54 C55 173.3(10) . . . . ? C53 C54 C55 C56 -3(2) . . . . ? C54 C55 C56 C57 1(2) . . . . ? C55 C56 C57 C58 -0.3(19) . . . . ? C54 C53 C58 C57 -2.5(17) . . . . ? P22 C53 C58 C57 -172.7(9) . . . . ? C56 C57 C58 C53 0.8(17) . . . . ? C70 P31 C61 C62 -167.1(7) . . . . ? C63 P31 C61 C62 85.8(8) . . . . ? Rh3 P31 C61 C62 -38.0(8) . . . . ? P31 C61 C62 P32 49.4(9) . . . . ? C83 P32 C62 C61 -170.3(7) . . . . ? C76 P32 C62 C61 80.3(8) . . . . ? Rh3 P32 C62 C61 -43.4(8) . . . . ? C70 P31 C63 C64 -62.8(10) . . . . ? C61 P31 C63 C64 51.3(10) . . . . ? Rh3 P31 C63 C64 172.1(8) . . . . ? C70 P31 C63 C68 114.0(9) . . . . ? C61 P31 C63 C68 -131.9(9) . . . . ? Rh3 P31 C63 C68 -11.1(10) . . . . ? C69 O31 C64 C63 -166.3(12) . . . . ? C69 O31 C64 C65 10(2) . . . . ? C68 C63 C64 O31 -178.8(10) . . . . ? P31 C63 C64 O31 -2.0(15) . . . . ? C68 C63 C64 C65 4.6(17) . . . . ? P31 C63 C64 C65 -178.7(10) . . . . ? O31 C64 C65 C66 176.4(14) . . . . ? C63 C64 C65 C66 -7(2) . . . . ? C64 C65 C66 C67 6(2) . . . . ? C65 C66 C67 C68 -2(2) . . . . ? C66 C67 C68 C63 -1(2) . . . . ? C64 C63 C68 C67 -0.4(17) . . . . ? P31 C63 C68 C67 -177.3(10) . . . . ? C63 P31 C70 C75 -56.1(9) . . . . ? C61 P31 C70 C75 -165.8(8) . . . . ? Rh3 P31 C70 C75 68.3(9) . . . . ? C63 P31 C70 C71 131.4(9) . . . . ? C61 P31 C70 C71 21.7(10) . . . . ? Rh3 P31 C70 C71 -104.2(9) . . . . ? C75 C70 C71 C72 0.2(16) . . . . ? P31 C70 C71 C72 173.0(9) . . . . ? C70 C71 C72 C73 -0.9(18) . . . . ? C71 C72 C73 C74 1.0(19) . . . . ? C72 C73 C74 C75 -0.3(18) . . . . ? C73 C74 C75 C70 -0.5(17) . . . . ? C71 C70 C75 C74 0.6(15) . . . . ? P31 C70 C75 C74 -172.5(8) . . . . ? C83 P32 C76 C81 123.7(8) . . . . ? C62 P32 C76 C81 -123.9(9) . . . . ? Rh3 P32 C76 C81 -4.0(9) . . . . ? C83 P32 C76 C77 -61.5(10) . . . . ? C62 P32 C76 C77 51.0(10) . . . . ? Rh3 P32 C76 C77 170.9(8) . . . . ? C82 O32 C77 C78 -9(2) . . . . ? C82' O32 C77 C78 24.2(16) . . . . ? C82 O32 C77 C76 169.6(14) . . . . ? C82' O32 C77 C76 -157.4(8) . . . . ? C81 C76 C77 O32 179.4(10) . . . . ? P32 C76 C77 O32 4.5(14) . . . . ? C81 C76 C77 C78 -2.2(16) . . . . ? P32 C76 C77 C78 -177.0(9) . . . . ? O32 C77 C78 C79 175.9(12) . . . . ? C76 C77 C78 C79 -2.3(19) . . . . ? C77 C78 C79 C80 5(2) . . . . ? C78 C79 C80 C81 -3(2) . . . . ? C77 C76 C81 C80 3.8(16) . . . . ? P32 C76 C81 C80 179.0(9) . . . . ? C79 C80 C81 C76 -1.1(19) . . . . ? C76 P32 C83 C88 161.4(10) . . . . ? C62 P32 C83 C88 51.9(11) . . . . ? Rh3 P32 C83 C88 -71.3(10) . . . . ? C76 P32 C83 C84 -31.5(5) . . . . ? C62 P32 C83 C84 -141.0(4) . . . . ? Rh3 P32 C83 C84 95.8(2) . . . . ? C88 C83 C84 C85 -0.3(10) . . . . ? P32 C83 C84 C85 -168.2(10) . . . . ? C83 C84 C85 C86 -3.0(17) . . . . ? C84 C85 C86 C87 5(2) . . . . ? C85 C86 C87 C88 -3(2) . . . . ? C84 C83 C88 C87 1.8(17) . . . . ? P32 C83 C88 C87 169.6(11) . . . . ? C86 C87 C88 C83 0(2) . . . . ? Cl5 C92 Cl6 C92' -71.2(19) . . . . ? Cl5 C92' Cl6 C92 71.6(19) . . . . ? Cl6 C92' Cl5 C92 -71.3(19) . . . . ? Cl6 C92 Cl5 C92' 71.4(19) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.147 _refine_diff_density_min -0.713 _refine_diff_density_rms 0.119 # Attachment 'ks733 Et-DuPHOS Chlor-Dime fertigr.cif' data_ks733abs _database_code_depnum_ccdc_archive 'CCDC 883475' #TrackingRef 'ks733 Et-DuPHOS Chlor-Dime fertigr.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H72 Cl2 P4 Rh2' _chemical_formula_weight 1001.62 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.1975(5) _cell_length_b 16.3823(4) _cell_length_c 20.5561(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4781.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 67293 _cell_measurement_theta_min 1.43 _cell_measurement_theta_max 27.28 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 0.964 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7056 _exptl_absorpt_correction_T_max 0.7854 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 120 mm ; _diffrn_reflns_number 74241 _diffrn_reflns_av_R_equivalents 0.0314 _diffrn_reflns_av_sigmaI/netI 0.0249 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 26.78 _reflns_number_total 10133 _reflns_number_gt 9272 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.029(13) _refine_ls_number_reflns 10133 _refine_ls_number_parameters 469 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0213 _refine_ls_R_factor_gt 0.0184 _refine_ls_wR_factor_ref 0.0381 _refine_ls_wR_factor_gt 0.0377 _refine_ls_goodness_of_fit_ref 0.908 _refine_ls_restrained_S_all 0.908 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.021717(11) 0.875317(9) -0.034494(8) 0.02641(4) Uani 1 1 d . . . Rh2 Rh -0.076032(11) 0.995040(9) 0.076147(7) 0.02642(4) Uani 1 1 d . . . Cl1 Cl -0.13331(3) 0.93789(3) -0.02557(3) 0.03226(11) Uani 1 1 d . . . Cl2 Cl 0.01232(4) 0.86993(3) 0.08453(2) 0.03560(11) Uani 1 1 d . . . P1 P 0.02793(4) 0.87552(4) -0.13949(2) 0.03183(11) Uani 1 1 d . . . P2 P 0.15898(4) 0.81907(3) -0.03919(3) 0.03421(12) Uani 1 1 d . . . P3 P -0.16300(4) 1.10287(3) 0.07106(3) 0.03319(12) Uani 1 1 d . . . P4 P -0.02328(4) 1.04443(3) 0.16655(2) 0.03008(11) Uani 1 1 d . . . C1 C 0.13819(16) 0.83111(14) -0.16995(11) 0.0357(5) Uani 1 1 d . . . C2 C 0.19483(16) 0.79670(14) -0.12236(12) 0.0369(5) Uani 1 1 d . . . C3 C 0.27533(18) 0.75267(17) -0.13995(13) 0.0485(6) Uani 1 1 d . . . H3A H 0.3140 0.7287 -0.1074 0.058 Uiso 1 1 calc R . . C4 C 0.29804(18) 0.74432(18) -0.20468(15) 0.0549(7) Uani 1 1 d . . . H4A H 0.3526 0.7143 -0.2167 0.066 Uiso 1 1 calc R . . C5 C 0.24233(19) 0.77910(17) -0.25230(13) 0.0507(7) Uani 1 1 d . . . H5A H 0.2587 0.7730 -0.2968 0.061 Uiso 1 1 calc R . . C6 C 0.16345(18) 0.82243(16) -0.23536(12) 0.0443(6) Uani 1 1 d . . . H6A H 0.1257 0.8467 -0.2682 0.053 Uiso 1 1 calc R . . C7 C -0.06484(17) 0.81588(16) -0.18176(12) 0.0454(6) Uani 1 1 d . . . H7A H -0.1212 0.8173 -0.1526 0.054 Uiso 1 1 calc R . . C8 C -0.0916(2) 0.8647(2) -0.24191(13) 0.0676(9) Uani 1 1 d . . . H8A H -0.1559 0.8501 -0.2566 0.081 Uiso 1 1 calc R . . H8B H -0.0468 0.8539 -0.2778 0.081 Uiso 1 1 calc R . . C9 C -0.0875(3) 0.9535(2) -0.22148(15) 0.0751(10) Uani 1 1 d . . . H9A H -0.1396 0.9658 -0.1910 0.090 Uiso 1 1 calc R . . H9B H -0.0944 0.9892 -0.2601 0.090 Uiso 1 1 calc R . . C10 C 0.00706(19) 0.96964(15) -0.18844(12) 0.0482(6) Uani 1 1 d . . . H10A H 0.0566 0.9726 -0.2229 0.058 Uiso 1 1 calc R . . C11 C -0.0411(2) 0.72535(18) -0.19124(14) 0.0594(8) Uani 1 1 d . . . H11A H 0.0125 0.7208 -0.2218 0.071 Uiso 1 1 calc R . . H11B H -0.0209 0.7022 -0.1490 0.071 Uiso 1 1 calc R . . C12 C -0.1220(2) 0.6757(2) -0.21703(18) 0.0831(11) Uani 1 1 d . . . H12A H -0.1023 0.6187 -0.2219 0.125 Uiso 1 1 calc R . . H12B H -0.1415 0.6973 -0.2594 0.125 Uiso 1 1 calc R . . H12C H -0.1750 0.6788 -0.1866 0.125 Uiso 1 1 calc R . . C13 C 0.0092(2) 1.04931(16) -0.15014(13) 0.0568(7) Uani 1 1 d . . . H13A H -0.0094 1.0944 -0.1795 0.068 Uiso 1 1 calc R . . H13B H -0.0384 1.0462 -0.1150 0.068 Uiso 1 1 calc R . . C14 C 0.1037(3) 1.0697(2) -0.12016(18) 0.0794(11) Uani 1 1 d . . . H14A H 0.0988 1.1212 -0.0961 0.119 Uiso 1 1 calc R . . H14B H 0.1509 1.0752 -0.1546 0.119 Uiso 1 1 calc R . . H14C H 0.1224 1.0259 -0.0904 0.119 Uiso 1 1 calc R . . C15 C 0.1815(2) 0.72478(16) 0.00849(12) 0.0510(7) Uani 1 1 d . . . H15A H 0.2218 0.6879 -0.0186 0.061 Uiso 1 1 calc R . . C16 C 0.2406(2) 0.7558(2) 0.06403(15) 0.0674(8) Uani 1 1 d . . . H16A H 0.2004 0.7842 0.0962 0.081 Uiso 1 1 calc R . . H16B H 0.2726 0.7098 0.0861 0.081 Uiso 1 1 calc R . . C17 C 0.31262(19) 0.8142(2) 0.03623(17) 0.0744(9) Uani 1 1 d . . . H17A H 0.3582 0.7843 0.0086 0.089 Uiso 1 1 calc R . . H17B H 0.3476 0.8414 0.0718 0.089 Uiso 1 1 calc R . . C18 C 0.25778(17) 0.8789(2) -0.00531(13) 0.0539(7) Uani 1 1 d . . . H18A H 0.2295 0.9183 0.0263 0.065 Uiso 1 1 calc R . . C19 C 0.3139(2) 0.9298(2) -0.05367(16) 0.0692(9) Uani 1 1 d . . . H19A H 0.3573 0.8933 -0.0777 0.083 Uiso 1 1 calc R . . H19B H 0.2698 0.9538 -0.0857 0.083 Uiso 1 1 calc R . . C20 C 0.3701(3) 0.9971(3) -0.0234(2) 0.1117(15) Uani 1 1 d . . . H20A H 0.4035 1.0273 -0.0575 0.168 Uiso 1 1 calc R . . H20B H 0.4157 0.9740 0.0071 0.168 Uiso 1 1 calc R . . H20C H 0.3277 1.0343 -0.0001 0.168 Uiso 1 1 calc R . . C21 C 0.09132(18) 0.67696(14) 0.02746(14) 0.0496(6) Uani 1 1 d . . . H21A H 0.0459 0.7152 0.0477 0.060 Uiso 1 1 calc R . . H21B H 0.0619 0.6548 -0.0125 0.060 Uiso 1 1 calc R . . C22 C 0.1098(2) 0.60829(19) 0.07353(17) 0.0751(9) Uani 1 1 d . . . H22A H 0.0504 0.5808 0.0839 0.113 Uiso 1 1 calc R . . H22B H 0.1380 0.6298 0.1135 0.113 Uiso 1 1 calc R . . H22C H 0.1532 0.5692 0.0533 0.113 Uiso 1 1 calc R . . C23 C -0.13957(17) 1.17249(13) 0.13880(11) 0.0359(5) Uani 1 1 d . . . C24 C -0.07499(17) 1.14449(11) 0.18440(10) 0.0348(5) Uani 1 1 d . . . C25 C -0.05445(18) 1.19239(14) 0.23872(12) 0.0438(6) Uani 1 1 d . . . H25A H -0.0108 1.1733 0.2703 0.053 Uiso 1 1 calc R . . C26 C -0.09730(18) 1.26723(15) 0.24679(13) 0.0471(6) Uani 1 1 d . . . H26A H -0.0831 1.2997 0.2838 0.057 Uiso 1 1 calc R . . C27 C -0.1606(2) 1.29494(15) 0.20117(14) 0.0508(7) Uani 1 1 d . . . H27A H -0.1892 1.3469 0.2066 0.061 Uiso 1 1 calc R . . C28 C -0.18294(18) 1.24820(14) 0.14783(13) 0.0456(6) Uani 1 1 d . . . H28A H -0.2278 1.2673 0.1171 0.055 Uiso 1 1 calc R . . C29 C -0.1616(2) 1.16332(15) -0.00562(13) 0.0476(6) Uani 1 1 d . . . H29A H -0.1431 1.1242 -0.0407 0.057 Uiso 1 1 calc R . . C30 C -0.2655(2) 1.18487(16) -0.01888(14) 0.0587(8) Uani 1 1 d . . . H30A H -0.2834 1.2348 0.0052 0.070 Uiso 1 1 calc R . . H30B H -0.2755 1.1946 -0.0659 0.070 Uiso 1 1 calc R . . C31 C -0.3238(2) 1.11316(18) 0.00381(14) 0.0568(7) Uani 1 1 d . . . H31A H -0.3141 1.0660 -0.0255 0.068 Uiso 1 1 calc R . . H31B H -0.3915 1.1277 0.0033 0.068 Uiso 1 1 calc R . . C32 C -0.29340(17) 1.09107(14) 0.07288(13) 0.0439(6) Uani 1 1 d . . . H32A H -0.3191 1.1337 0.1028 0.053 Uiso 1 1 calc R . . C33 C -0.0916(2) 1.23252(17) -0.00941(15) 0.0636(8) Uani 1 1 d . . . H33A H -0.0290 1.2121 0.0042 0.076 Uiso 1 1 calc R . . H33B H -0.1107 1.2757 0.0216 0.076 Uiso 1 1 calc R . . C34 C -0.0835(3) 1.26963(19) -0.07677(18) 0.0846(10) Uani 1 1 d . . . H34A H -0.0375 1.3143 -0.0759 0.127 Uiso 1 1 calc R . . H34B H -0.1449 1.2909 -0.0903 0.127 Uiso 1 1 calc R . . H34C H -0.0626 1.2278 -0.1076 0.127 Uiso 1 1 calc R . . C35 C -0.32584(17) 1.00879(18) 0.09779(12) 0.0494(6) Uani 1 1 d . . . H35A H -0.2997 1.0002 0.1419 0.059 Uiso 1 1 calc R . . H35B H -0.3000 0.9656 0.0692 0.059 Uiso 1 1 calc R . . C36 C -0.4320(2) 0.9998(2) 0.10075(15) 0.0709(8) Uani 1 1 d . . . H36A H -0.4480 0.9454 0.1172 0.106 Uiso 1 1 calc R . . H36B H -0.4584 1.0068 0.0571 0.106 Uiso 1 1 calc R . . H36C H -0.4581 1.0414 0.1299 0.106 Uiso 1 1 calc R . . C37 C 0.10486(16) 1.06100(14) 0.18241(11) 0.0380(5) Uani 1 1 d . . . H37A H 0.1124 1.1180 0.1990 0.046 Uiso 1 1 calc R . . C38 C 0.12961(18) 1.00306(19) 0.23806(12) 0.0495(6) Uani 1 1 d . . . H38A H 0.1461 0.9486 0.2205 0.059 Uiso 1 1 calc R . . H38B H 0.1846 1.0243 0.2623 0.059 Uiso 1 1 calc R . . C39 C 0.04536(17) 0.99598(17) 0.28324(11) 0.0477(6) Uani 1 1 d . . . H39A H 0.0373 1.0469 0.3085 0.057 Uiso 1 1 calc R . . H39B H 0.0543 0.9501 0.3140 0.057 Uiso 1 1 calc R . . C40 C -0.04061(17) 0.98081(13) 0.24024(10) 0.0393(6) Uani 1 1 d . . . H40A H -0.0354 0.9229 0.2253 0.047 Uiso 1 1 calc R . . C41 C 0.16814(18) 1.05201(16) 0.12341(13) 0.0473(6) Uani 1 1 d . . . H41A H 0.2346 1.0574 0.1374 0.057 Uiso 1 1 calc R . . H41B H 0.1599 0.9966 0.1051 0.057 Uiso 1 1 calc R . . C42 C 0.1486(2) 1.11405(19) 0.07094(15) 0.0680(8) Uani 1 1 d . . . H42A H 0.1911 1.1047 0.0341 0.102 Uiso 1 1 calc R . . H42B H 0.1588 1.1691 0.0882 0.102 Uiso 1 1 calc R . . H42C H 0.0831 1.1087 0.0564 0.102 Uiso 1 1 calc R . . C43 C -0.1369(2) 0.98823(19) 0.27178(12) 0.0524(7) Uani 1 1 d . . . H43A H -0.1860 0.9784 0.2385 0.063 Uiso 1 1 calc R . . H43B H -0.1450 1.0446 0.2882 0.063 Uiso 1 1 calc R . . C44 C -0.1511(3) 0.92841(19) 0.32788(13) 0.0675(9) Uani 1 1 d . . . H44A H -0.2138 0.9364 0.3468 0.101 Uiso 1 1 calc R . . H44B H -0.1031 0.9381 0.3613 0.101 Uiso 1 1 calc R . . H44C H -0.1455 0.8724 0.3116 0.101 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02908(7) 0.02702(7) 0.02312(7) 0.00107(6) 0.00366(7) 0.00307(6) Rh2 0.03463(7) 0.02200(7) 0.02263(7) -0.00159(6) 0.00128(7) 0.00162(7) Cl1 0.0294(2) 0.0363(3) 0.0311(3) -0.0091(2) -0.0003(2) 0.00261(19) Cl2 0.0525(3) 0.0293(2) 0.0250(2) 0.0016(2) 0.0016(2) 0.0104(2) P1 0.0320(3) 0.0398(3) 0.0237(2) 0.0030(2) 0.0035(2) 0.0038(3) P2 0.0341(3) 0.0398(3) 0.0288(3) 0.0013(2) 0.0009(3) 0.0110(2) P3 0.0428(3) 0.0265(2) 0.0303(3) -0.0053(2) -0.0048(3) 0.0074(2) P4 0.0417(3) 0.0251(2) 0.0234(3) -0.00058(19) -0.0016(3) 0.0006(2) C1 0.0320(11) 0.0423(12) 0.0328(12) -0.0019(10) 0.0072(9) -0.0019(10) C2 0.0318(12) 0.0434(13) 0.0355(13) -0.0026(10) 0.0056(10) 0.0044(10) C3 0.0384(14) 0.0582(16) 0.0490(16) -0.0089(13) 0.0043(12) 0.0153(12) C4 0.0384(14) 0.0699(18) 0.0564(18) -0.0178(14) 0.0189(13) 0.0064(13) C5 0.0501(15) 0.0634(17) 0.0387(15) -0.0093(12) 0.0177(12) -0.0061(13) C6 0.0426(13) 0.0596(15) 0.0308(13) 0.0007(11) 0.0116(11) -0.0045(12) C7 0.0345(12) 0.0673(16) 0.0343(13) -0.0089(11) 0.0068(11) 0.0007(12) C8 0.0646(19) 0.099(2) 0.0397(15) -0.0070(16) -0.0150(14) 0.0135(18) C9 0.084(2) 0.091(2) 0.0505(18) 0.0116(17) -0.0208(17) 0.032(2) C10 0.0559(16) 0.0552(15) 0.0334(13) 0.0153(10) 0.0070(11) 0.0139(12) C11 0.0522(17) 0.0734(18) 0.0528(17) -0.0206(14) 0.0151(13) -0.0135(14) C12 0.068(2) 0.108(3) 0.074(2) -0.047(2) 0.0195(18) -0.026(2) C13 0.076(2) 0.0439(14) 0.0501(16) 0.0161(12) 0.0147(15) 0.0072(14) C14 0.110(3) 0.0535(18) 0.074(2) 0.0213(16) -0.001(2) -0.0130(18) C15 0.0615(17) 0.0519(15) 0.0397(15) 0.0023(11) -0.0003(12) 0.0257(13) C16 0.0575(18) 0.090(2) 0.0548(19) 0.0083(16) -0.0149(15) 0.0198(17) C17 0.0395(15) 0.125(3) 0.0593(19) -0.006(2) -0.0191(15) 0.0046(16) C18 0.0350(13) 0.0804(19) 0.0461(14) -0.0186(15) -0.0034(11) 0.0044(14) C19 0.0502(17) 0.087(2) 0.071(2) -0.0180(17) 0.0056(15) -0.0152(16) C20 0.073(2) 0.136(3) 0.126(4) -0.051(3) 0.008(2) -0.038(3) C21 0.0563(15) 0.0407(12) 0.0518(15) 0.0040(12) 0.0047(13) 0.0121(11) C22 0.091(2) 0.0679(19) 0.067(2) 0.0205(17) 0.0203(18) 0.0257(17) C23 0.0450(13) 0.0286(11) 0.0342(12) -0.0051(9) -0.0019(10) 0.0019(10) C24 0.0435(12) 0.0270(10) 0.0338(11) -0.0038(8) -0.0004(11) -0.0008(10) C25 0.0576(16) 0.0383(12) 0.0354(13) -0.0104(10) -0.0070(11) -0.0001(11) C26 0.0585(17) 0.0376(12) 0.0453(15) -0.0178(11) -0.0032(12) -0.0031(11) C27 0.0623(17) 0.0288(12) 0.0612(18) -0.0172(11) -0.0048(14) 0.0077(11) C28 0.0523(15) 0.0319(12) 0.0525(16) -0.0117(11) -0.0085(12) 0.0103(11) C29 0.0703(18) 0.0331(12) 0.0392(14) -0.0009(10) -0.0081(13) 0.0107(12) C30 0.086(2) 0.0434(14) 0.0472(17) -0.0016(12) -0.0218(14) 0.0218(14) C31 0.0609(17) 0.0574(17) 0.0522(16) -0.0091(13) -0.0202(14) 0.0118(14) C32 0.0436(13) 0.0467(13) 0.0413(14) -0.0196(12) -0.0069(12) 0.0115(10) C33 0.086(2) 0.0471(15) 0.0578(18) 0.0143(13) -0.0079(16) -0.0002(15) C34 0.121(3) 0.0593(17) 0.073(2) 0.0278(18) 0.000(2) -0.001(2) C35 0.0437(13) 0.0599(15) 0.0446(14) -0.0133(13) 0.0013(11) -0.0001(13) C36 0.0504(15) 0.089(2) 0.073(2) -0.0204(19) -0.0024(15) -0.0053(19) C37 0.0473(14) 0.0331(11) 0.0338(12) 0.0012(9) -0.0049(10) -0.0030(10) C38 0.0511(14) 0.0528(14) 0.0446(14) 0.0085(13) -0.0086(11) 0.0075(14) C39 0.0632(16) 0.0484(13) 0.0314(11) 0.0065(12) -0.0072(10) 0.0064(14) C40 0.0585(15) 0.0319(11) 0.0274(11) 0.0020(8) 0.0020(10) -0.0010(10) C41 0.0424(14) 0.0488(14) 0.0509(16) -0.0017(12) 0.0028(12) -0.0060(11) C42 0.0646(18) 0.079(2) 0.0602(19) 0.0246(17) 0.0056(15) -0.0213(16) C43 0.0610(16) 0.0626(17) 0.0337(13) -0.0003(12) 0.0057(11) -0.0133(14) C44 0.092(2) 0.072(2) 0.0388(16) -0.0006(14) 0.0174(16) -0.0254(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P2 2.1578(6) . ? Rh1 P1 2.1602(5) . ? Rh1 Cl1 2.4350(5) . ? Rh1 Cl2 2.4519(5) . ? Rh1 Rh2 3.3084(2) . ? Rh2 P3 2.1579(5) . ? Rh2 P4 2.1607(5) . ? Rh2 Cl2 2.4091(5) . ? Rh2 Cl1 2.4310(5) . ? P1 C1 1.836(2) . ? P1 C7 1.856(3) . ? P1 C10 1.865(2) . ? P2 C2 1.821(2) . ? P2 C18 1.847(3) . ? P2 C15 1.857(3) . ? P3 C23 1.830(2) . ? P3 C32 1.862(2) . ? P3 C29 1.862(3) . ? P4 C24 1.833(2) . ? P4 C40 1.855(2) . ? P4 C37 1.868(2) . ? C1 C2 1.386(3) . ? C1 C6 1.399(3) . ? C2 C3 1.399(3) . ? C3 C4 1.376(4) . ? C3 H3A 0.9500 . ? C4 C5 1.381(4) . ? C4 H4A 0.9500 . ? C5 C6 1.371(4) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.521(4) . ? C7 C11 1.533(4) . ? C7 H7A 1.0000 . ? C8 C9 1.516(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.528(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C13 1.525(4) . ? C10 H10A 1.0000 . ? C11 C12 1.504(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.514(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.505(4) . ? C15 C21 1.551(4) . ? C15 H15A 1.0000 . ? C16 C17 1.512(5) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.568(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.523(4) . ? C18 H18A 1.0000 . ? C19 C20 1.496(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.494(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.389(3) . ? C23 C28 1.397(3) . ? C24 C25 1.396(3) . ? C25 C26 1.379(3) . ? C25 H25A 0.9500 . ? C26 C27 1.376(4) . ? C26 H26A 0.9500 . ? C27 C28 1.375(3) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C33 1.509(4) . ? C29 C30 1.540(4) . ? C29 H29A 1.0000 . ? C30 C31 1.511(4) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.528(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C35 1.514(4) . ? C32 H32A 1.0000 . ? C33 C34 1.517(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.515(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C41 1.517(3) . ? C37 C38 1.527(3) . ? C37 H37A 1.0000 . ? C38 C39 1.519(3) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.527(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C43 1.518(4) . ? C40 H40A 1.0000 . ? C41 C42 1.508(4) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.527(4) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Rh1 P1 85.36(2) . . ? P2 Rh1 Cl1 178.21(2) . . ? P1 Rh1 Cl1 96.40(2) . . ? P2 Rh1 Cl2 94.50(2) . . ? P1 Rh1 Cl2 177.88(2) . . ? Cl1 Rh1 Cl2 83.731(18) . . ? P2 Rh1 Rh2 131.508(18) . . ? P1 Rh1 Rh2 134.676(17) . . ? Cl1 Rh1 Rh2 47.114(12) . . ? Cl2 Rh1 Rh2 46.569(12) . . ? P3 Rh2 P4 86.18(2) . . ? P3 Rh2 Cl2 176.28(2) . . ? P4 Rh2 Cl2 94.39(2) . . ? P3 Rh2 Cl1 94.71(2) . . ? P4 Rh2 Cl1 179.08(2) . . ? Cl2 Rh2 Cl1 84.727(17) . . ? P3 Rh2 Rh1 133.796(17) . . ? P4 Rh2 Rh1 131.898(18) . . ? Cl2 Rh2 Rh1 47.655(12) . . ? Cl1 Rh2 Rh1 47.215(12) . . ? Rh2 Cl1 Rh1 85.671(17) . . ? Rh2 Cl2 Rh1 85.776(16) . . ? C1 P1 C7 103.70(11) . . ? C1 P1 C10 106.21(11) . . ? C7 P1 C10 94.01(12) . . ? C1 P1 Rh1 112.02(8) . . ? C7 P1 Rh1 115.97(8) . . ? C10 P1 Rh1 122.27(8) . . ? C2 P2 C18 104.38(11) . . ? C2 P2 C15 106.25(11) . . ? C18 P2 C15 96.39(14) . . ? C2 P2 Rh1 112.35(8) . . ? C18 P2 Rh1 116.26(9) . . ? C15 P2 Rh1 119.17(9) . . ? C23 P3 C32 103.31(11) . . ? C23 P3 C29 108.11(11) . . ? C32 P3 C29 94.75(12) . . ? C23 P3 Rh2 111.67(8) . . ? C32 P3 Rh2 118.88(8) . . ? C29 P3 Rh2 118.06(9) . . ? C24 P4 C40 106.60(10) . . ? C24 P4 C37 103.01(11) . . ? C40 P4 C37 93.92(11) . . ? C24 P4 Rh2 111.60(8) . . ? C40 P4 Rh2 116.48(7) . . ? C37 P4 Rh2 122.83(8) . . ? C2 C1 C6 119.2(2) . . ? C2 C1 P1 114.52(16) . . ? C6 C1 P1 125.91(19) . . ? C1 C2 C3 120.1(2) . . ? C1 C2 P2 114.75(16) . . ? C3 C2 P2 125.1(2) . . ? C4 C3 C2 119.5(3) . . ? C4 C3 H3A 120.2 . . ? C2 C3 H3A 120.2 . . ? C3 C4 C5 120.7(2) . . ? C3 C4 H4A 119.7 . . ? C5 C4 H4A 119.7 . . ? C6 C5 C4 120.1(2) . . ? C6 C5 H5A 120.0 . . ? C4 C5 H5A 120.0 . . ? C5 C6 C1 120.4(3) . . ? C5 C6 H6A 119.8 . . ? C1 C6 H6A 119.8 . . ? C8 C7 C11 117.4(2) . . ? C8 C7 P1 106.36(19) . . ? C11 C7 P1 114.38(18) . . ? C8 C7 H7A 106.0 . . ? C11 C7 H7A 106.0 . . ? P1 C7 H7A 106.0 . . ? C7 C8 C9 105.6(2) . . ? C7 C8 H8A 110.6 . . ? C9 C8 H8A 110.6 . . ? C7 C8 H8B 110.6 . . ? C9 C8 H8B 110.6 . . ? H8A C8 H8B 108.7 . . ? C8 C9 C10 108.8(2) . . ? C8 C9 H9A 109.9 . . ? C10 C9 H9A 109.9 . . ? C8 C9 H9B 109.9 . . ? C10 C9 H9B 109.9 . . ? H9A C9 H9B 108.3 . . ? C13 C10 C9 113.2(2) . . ? C13 C10 P1 115.22(17) . . ? C9 C10 P1 103.69(19) . . ? C13 C10 H10A 108.1 . . ? C9 C10 H10A 108.1 . . ? P1 C10 H10A 108.1 . . ? C12 C11 C7 113.6(3) . . ? C12 C11 H11A 108.9 . . ? C7 C11 H11A 108.9 . . ? C12 C11 H11B 108.9 . . ? C7 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C10 114.6(3) . . ? C14 C13 H13A 108.6 . . ? C10 C13 H13A 108.6 . . ? C14 C13 H13B 108.6 . . ? C10 C13 H13B 108.6 . . ? H13A C13 H13B 107.6 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C21 116.1(2) . . ? C16 C15 P2 102.4(2) . . ? C21 C15 P2 114.22(17) . . ? C16 C15 H15A 107.9 . . ? C21 C15 H15A 107.9 . . ? P2 C15 H15A 107.9 . . ? C17 C16 C15 107.7(3) . . ? C17 C16 H16A 110.2 . . ? C15 C16 H16A 110.2 . . ? C17 C16 H16B 110.2 . . ? C15 C16 H16B 110.2 . . ? H16A C16 H16B 108.5 . . ? C16 C17 C18 107.3(2) . . ? C16 C17 H17A 110.3 . . ? C18 C17 H17A 110.3 . . ? C16 C17 H17B 110.3 . . ? C18 C17 H17B 110.3 . . ? H17A C17 H17B 108.5 . . ? C19 C18 C17 117.8(2) . . ? C19 C18 P2 116.21(19) . . ? C17 C18 P2 102.9(2) . . ? C19 C18 H18A 106.4 . . ? C17 C18 H18A 106.4 . . ? P2 C18 H18A 106.4 . . ? C20 C19 C18 114.3(3) . . ? C20 C19 H19A 108.7 . . ? C18 C19 H19A 108.7 . . ? C20 C19 H19B 108.7 . . ? C18 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C15 113.2(2) . . ? C22 C21 H21A 108.9 . . ? C15 C21 H21A 108.9 . . ? C22 C21 H21B 108.9 . . ? C15 C21 H21B 108.9 . . ? H21A C21 H21B 107.7 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C28 119.6(2) . . ? C24 C23 P3 115.31(16) . . ? C28 C23 P3 125.03(18) . . ? C23 C24 C25 119.5(2) . . ? C23 C24 P4 115.13(15) . . ? C25 C24 P4 125.40(18) . . ? C26 C25 C24 120.3(2) . . ? C26 C25 H25A 119.9 . . ? C24 C25 H25A 119.9 . . ? C27 C26 C25 120.0(2) . . ? C27 C26 H26A 120.0 . . ? C25 C26 H26A 120.0 . . ? C28 C27 C26 120.7(2) . . ? C28 C27 H27A 119.7 . . ? C26 C27 H27A 119.7 . . ? C27 C28 C23 119.9(2) . . ? C27 C28 H28A 120.0 . . ? C23 C28 H28A 120.0 . . ? C33 C29 C30 116.7(2) . . ? C33 C29 P3 116.76(19) . . ? C30 C29 P3 105.17(19) . . ? C33 C29 H29A 105.8 . . ? C30 C29 H29A 105.8 . . ? P3 C29 H29A 105.8 . . ? C31 C30 C29 107.0(2) . . ? C31 C30 H30A 110.3 . . ? C29 C30 H30A 110.3 . . ? C31 C30 H30B 110.3 . . ? C29 C30 H30B 110.3 . . ? H30A C30 H30B 108.6 . . ? C30 C31 C32 108.4(2) . . ? C30 C31 H31A 110.0 . . ? C32 C31 H31A 110.0 . . ? C30 C31 H31B 110.0 . . ? C32 C31 H31B 110.0 . . ? H31A C31 H31B 108.4 . . ? C35 C32 C31 116.1(2) . . ? C35 C32 P3 113.70(17) . . ? C31 C32 P3 103.78(19) . . ? C35 C32 H32A 107.6 . . ? C31 C32 H32A 107.6 . . ? P3 C32 H32A 107.6 . . ? C29 C33 C34 113.5(3) . . ? C29 C33 H33A 108.9 . . ? C34 C33 H33A 108.9 . . ? C29 C33 H33B 108.9 . . ? C34 C33 H33B 108.9 . . ? H33A C33 H33B 107.7 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 C36 113.7(3) . . ? C32 C35 H35A 108.8 . . ? C36 C35 H35A 108.8 . . ? C32 C35 H35B 108.8 . . ? C36 C35 H35B 108.8 . . ? H35A C35 H35B 107.7 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C41 C37 C38 113.7(2) . . ? C41 C37 P4 115.04(17) . . ? C38 C37 P4 105.34(16) . . ? C41 C37 H37A 107.5 . . ? C38 C37 H37A 107.5 . . ? P4 C37 H37A 107.5 . . ? C39 C38 C37 108.9(2) . . ? C39 C38 H38A 109.9 . . ? C37 C38 H38A 109.9 . . ? C39 C38 H38B 109.9 . . ? C37 C38 H38B 109.9 . . ? H38A C38 H38B 108.3 . . ? C38 C39 C40 106.74(19) . . ? C38 C39 H39A 110.4 . . ? C40 C39 H39A 110.4 . . ? C38 C39 H39B 110.4 . . ? C40 C39 H39B 110.4 . . ? H39A C39 H39B 108.6 . . ? C43 C40 C39 117.36(19) . . ? C43 C40 P4 115.04(17) . . ? C39 C40 P4 105.97(16) . . ? C43 C40 H40A 105.8 . . ? C39 C40 H40A 105.8 . . ? P4 C40 H40A 105.8 . . ? C42 C41 C37 113.4(2) . . ? C42 C41 H41A 108.9 . . ? C37 C41 H41A 108.9 . . ? C42 C41 H41B 108.9 . . ? C37 C41 H41B 108.9 . . ? H41A C41 H41B 107.7 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 C44 113.0(3) . . ? C40 C43 H43A 109.0 . . ? C44 C43 H43A 109.0 . . ? C40 C43 H43B 109.0 . . ? C44 C43 H43B 109.0 . . ? H43A C43 H43B 107.8 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P2 Rh1 Rh2 P3 138.62(3) . . . . ? P1 Rh1 Rh2 P3 2.30(4) . . . . ? Cl1 Rh1 Rh2 P3 -42.92(3) . . . . ? Cl2 Rh1 Rh2 P3 -175.30(3) . . . . ? P2 Rh1 Rh2 P4 1.20(3) . . . . ? P1 Rh1 Rh2 P4 -135.12(3) . . . . ? Cl1 Rh1 Rh2 P4 179.66(3) . . . . ? Cl2 Rh1 Rh2 P4 47.28(3) . . . . ? P2 Rh1 Rh2 Cl2 -46.08(3) . . . . ? P1 Rh1 Rh2 Cl2 177.61(3) . . . . ? Cl1 Rh1 Rh2 Cl2 132.38(3) . . . . ? P2 Rh1 Rh2 Cl1 -178.46(3) . . . . ? P1 Rh1 Rh2 Cl1 45.23(3) . . . . ? Cl2 Rh1 Rh2 Cl1 -132.38(3) . . . . ? P3 Rh2 Cl1 Rh1 150.45(2) . . . . ? P4 Rh2 Cl1 Rh1 -16.1(14) . . . . ? Cl2 Rh2 Cl1 Rh1 -33.250(18) . . . . ? P2 Rh1 Cl1 Rh2 40.2(7) . . . . ? P1 Rh1 Cl1 Rh2 -149.47(2) . . . . ? Cl2 Rh1 Cl1 Rh2 32.661(17) . . . . ? P3 Rh2 Cl2 Rh1 114.5(3) . . . . ? P4 Rh2 Cl2 Rh1 -146.74(2) . . . . ? Cl1 Rh2 Cl2 Rh1 32.986(18) . . . . ? P2 Rh1 Cl2 Rh2 147.24(2) . . . . ? P1 Rh1 Cl2 Rh2 -126.7(6) . . . . ? Cl1 Rh1 Cl2 Rh2 -32.990(17) . . . . ? P2 Rh1 P1 C1 -0.04(8) . . . . ? Cl1 Rh1 P1 C1 -179.74(8) . . . . ? Cl2 Rh1 P1 C1 -86.2(6) . . . . ? Rh2 Rh1 P1 C1 148.70(8) . . . . ? P2 Rh1 P1 C7 118.72(9) . . . . ? Cl1 Rh1 P1 C7 -60.98(9) . . . . ? Cl2 Rh1 P1 C7 32.5(6) . . . . ? Rh2 Rh1 P1 C7 -92.54(9) . . . . ? P2 Rh1 P1 C10 -127.72(10) . . . . ? Cl1 Rh1 P1 C10 52.58(10) . . . . ? Cl2 Rh1 P1 C10 146.1(6) . . . . ? Rh2 Rh1 P1 C10 21.02(11) . . . . ? P1 Rh1 P2 C2 -4.95(9) . . . . ? Cl1 Rh1 P2 C2 165.4(7) . . . . ? Cl2 Rh1 P2 C2 172.92(9) . . . . ? Rh2 Rh1 P2 C2 -155.43(8) . . . . ? P1 Rh1 P2 C18 115.20(11) . . . . ? Cl1 Rh1 P2 C18 -74.4(7) . . . . ? Cl2 Rh1 P2 C18 -66.92(11) . . . . ? Rh2 Rh1 P2 C18 -35.28(11) . . . . ? P1 Rh1 P2 C15 -130.13(10) . . . . ? Cl1 Rh1 P2 C15 40.3(7) . . . . ? Cl2 Rh1 P2 C15 47.75(10) . . . . ? Rh2 Rh1 P2 C15 79.40(10) . . . . ? P4 Rh2 P3 C23 3.00(9) . . . . ? Cl2 Rh2 P3 C23 102.0(3) . . . . ? Cl1 Rh2 P3 C23 -176.78(8) . . . . ? Rh1 Rh2 P3 C23 -146.68(8) . . . . ? P4 Rh2 P3 C32 -117.14(10) . . . . ? Cl2 Rh2 P3 C32 -18.1(4) . . . . ? Cl1 Rh2 P3 C32 63.08(10) . . . . ? Rh1 Rh2 P3 C32 93.18(10) . . . . ? P4 Rh2 P3 C29 129.21(10) . . . . ? Cl2 Rh2 P3 C29 -131.8(3) . . . . ? Cl1 Rh2 P3 C29 -50.57(10) . . . . ? Rh1 Rh2 P3 C29 -20.47(11) . . . . ? P3 Rh2 P4 C24 -2.23(8) . . . . ? Cl2 Rh2 P4 C24 -178.54(8) . . . . ? Cl1 Rh2 P4 C24 164.3(14) . . . . ? Rh1 Rh2 P4 C24 148.46(8) . . . . ? P3 Rh2 P4 C40 120.49(9) . . . . ? Cl2 Rh2 P4 C40 -55.82(9) . . . . ? Cl1 Rh2 P4 C40 -73.0(14) . . . . ? Rh1 Rh2 P4 C40 -88.81(9) . . . . ? P3 Rh2 P4 C37 -125.16(9) . . . . ? Cl2 Rh2 P4 C37 58.53(9) . . . . ? Cl1 Rh2 P4 C37 41.4(14) . . . . ? Rh1 Rh2 P4 C37 25.53(9) . . . . ? C7 P1 C1 C2 -119.09(19) . . . . ? C10 P1 C1 C2 142.52(18) . . . . ? Rh1 P1 C1 C2 6.7(2) . . . . ? C7 P1 C1 C6 54.2(2) . . . . ? C10 P1 C1 C6 -44.2(2) . . . . ? Rh1 P1 C1 C6 179.97(19) . . . . ? C6 C1 C2 C3 -1.1(4) . . . . ? P1 C1 C2 C3 172.65(19) . . . . ? C6 C1 C2 P2 175.53(19) . . . . ? P1 C1 C2 P2 -10.7(2) . . . . ? C18 P2 C2 C1 -116.1(2) . . . . ? C15 P2 C2 C1 142.70(19) . . . . ? Rh1 P2 C2 C1 10.7(2) . . . . ? C18 P2 C2 C3 60.4(3) . . . . ? C15 P2 C2 C3 -40.9(3) . . . . ? Rh1 P2 C2 C3 -172.8(2) . . . . ? C1 C2 C3 C4 0.4(4) . . . . ? P2 C2 C3 C4 -175.8(2) . . . . ? C2 C3 C4 C5 0.1(4) . . . . ? C3 C4 C5 C6 0.0(4) . . . . ? C4 C5 C6 C1 -0.6(4) . . . . ? C2 C1 C6 C5 1.2(4) . . . . ? P1 C1 C6 C5 -171.8(2) . . . . ? C1 P1 C7 C8 -94.78(19) . . . . ? C10 P1 C7 C8 12.99(19) . . . . ? Rh1 P1 C7 C8 142.00(16) . . . . ? C1 P1 C7 C11 36.5(2) . . . . ? C10 P1 C7 C11 144.23(19) . . . . ? Rh1 P1 C7 C11 -86.76(18) . . . . ? C11 C7 C8 C9 -166.5(3) . . . . ? P1 C7 C8 C9 -36.9(3) . . . . ? C7 C8 C9 C10 50.7(3) . . . . ? C8 C9 C10 C13 -164.6(2) . . . . ? C8 C9 C10 P1 -39.0(3) . . . . ? C1 P1 C10 C13 -115.9(2) . . . . ? C7 P1 C10 C13 138.6(2) . . . . ? Rh1 P1 C10 C13 14.3(2) . . . . ? C1 P1 C10 C9 119.77(19) . . . . ? C7 P1 C10 C9 14.2(2) . . . . ? Rh1 P1 C10 C9 -110.05(18) . . . . ? C8 C7 C11 C12 -62.4(3) . . . . ? P1 C7 C11 C12 172.0(2) . . . . ? C9 C10 C13 C14 -176.5(3) . . . . ? P1 C10 C13 C14 64.4(3) . . . . ? C2 P2 C15 C16 127.00(19) . . . . ? C18 P2 C15 C16 20.0(2) . . . . ? Rh1 P2 C15 C16 -104.95(18) . . . . ? C2 P2 C15 C21 -106.6(2) . . . . ? C18 P2 C15 C21 146.3(2) . . . . ? Rh1 P2 C15 C21 21.4(2) . . . . ? C21 C15 C16 C17 -168.7(2) . . . . ? P2 C15 C16 C17 -43.6(3) . . . . ? C15 C16 C17 C18 52.7(3) . . . . ? C16 C17 C18 C19 -163.1(3) . . . . ? C16 C17 C18 P2 -33.8(3) . . . . ? C2 P2 C18 C19 29.2(2) . . . . ? C15 P2 C18 C19 137.8(2) . . . . ? Rh1 P2 C18 C19 -95.2(2) . . . . ? C2 P2 C18 C17 -101.0(2) . . . . ? C15 P2 C18 C17 7.6(2) . . . . ? Rh1 P2 C18 C17 134.60(17) . . . . ? C17 C18 C19 C20 -76.8(4) . . . . ? P2 C18 C19 C20 160.4(3) . . . . ? C16 C15 C21 C22 -52.9(3) . . . . ? P2 C15 C21 C22 -171.8(2) . . . . ? C32 P3 C23 C24 125.44(19) . . . . ? C29 P3 C23 C24 -134.95(19) . . . . ? Rh2 P3 C23 C24 -3.5(2) . . . . ? C32 P3 C23 C28 -52.9(2) . . . . ? C29 P3 C23 C28 46.7(3) . . . . ? Rh2 P3 C23 C28 178.2(2) . . . . ? C28 C23 C24 C25 0.1(4) . . . . ? P3 C23 C24 C25 -178.29(18) . . . . ? C28 C23 C24 P4 -179.90(19) . . . . ? P3 C23 C24 P4 1.7(2) . . . . ? C40 P4 C24 C23 -127.44(18) . . . . ? C37 P4 C24 C23 134.39(18) . . . . ? Rh2 P4 C24 C23 0.8(2) . . . . ? C40 P4 C24 C25 52.5(2) . . . . ? C37 P4 C24 C25 -45.6(2) . . . . ? Rh2 P4 C24 C25 -179.27(19) . . . . ? C23 C24 C25 C26 -0.6(4) . . . . ? P4 C24 C25 C26 179.5(2) . . . . ? C24 C25 C26 C27 0.0(4) . . . . ? C25 C26 C27 C28 1.0(4) . . . . ? C26 C27 C28 C23 -1.4(4) . . . . ? C24 C23 C28 C27 0.9(4) . . . . ? P3 C23 C28 C27 179.1(2) . . . . ? C23 P3 C29 C33 35.8(2) . . . . ? C32 P3 C29 C33 141.5(2) . . . . ? Rh2 P3 C29 C33 -92.1(2) . . . . ? C23 P3 C29 C30 -95.28(18) . . . . ? C32 P3 C29 C30 10.39(18) . . . . ? Rh2 P3 C29 C30 136.79(14) . . . . ? C33 C29 C30 C31 -166.1(2) . . . . ? P3 C29 C30 C31 -34.9(2) . . . . ? C29 C30 C31 C32 50.1(3) . . . . ? C30 C31 C32 C35 -165.3(2) . . . . ? C30 C31 C32 P3 -39.9(2) . . . . ? C23 P3 C32 C35 -106.98(18) . . . . ? C29 P3 C32 C35 143.13(18) . . . . ? Rh2 P3 C32 C35 17.3(2) . . . . ? C23 P3 C32 C31 126.04(16) . . . . ? C29 P3 C32 C31 16.16(17) . . . . ? Rh2 P3 C32 C31 -109.64(15) . . . . ? C30 C29 C33 C34 -64.0(4) . . . . ? P3 C29 C33 C34 170.5(2) . . . . ? C31 C32 C35 C36 -61.1(3) . . . . ? P3 C32 C35 C36 178.67(18) . . . . ? C24 P4 C37 C41 -116.14(18) . . . . ? C40 P4 C37 C41 135.81(18) . . . . ? Rh2 P4 C37 C41 10.6(2) . . . . ? C24 P4 C37 C38 117.81(17) . . . . ? C40 P4 C37 C38 9.77(18) . . . . ? Rh2 P4 C37 C38 -115.41(16) . . . . ? C41 C37 C38 C39 -160.8(2) . . . . ? P4 C37 C38 C39 -33.9(3) . . . . ? C37 C38 C39 C40 47.7(3) . . . . ? C38 C39 C40 C43 -168.0(2) . . . . ? C38 C39 C40 P4 -38.0(2) . . . . ? C24 P4 C40 C43 42.6(2) . . . . ? C37 P4 C40 C43 147.46(18) . . . . ? Rh2 P4 C40 C43 -82.66(18) . . . . ? C24 P4 C40 C39 -88.77(17) . . . . ? C37 P4 C40 C39 16.06(17) . . . . ? Rh2 P4 C40 C39 145.94(13) . . . . ? C38 C37 C41 C42 -175.2(2) . . . . ? P4 C37 C41 C42 63.2(3) . . . . ? C39 C40 C43 C44 -60.2(3) . . . . ? P4 C40 C43 C44 174.09(18) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.78 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.309 _refine_diff_density_min -0.274 _refine_diff_density_rms 0.043 # Attachment 'ks813-BINAP-Clorcluster fertig.cif' data_ks813absom _database_code_depnum_ccdc_archive 'CCDC 883476' #TrackingRef 'ks813-BINAP-Clorcluster fertig.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C135 H100 Cl6 F3 O3 P6 Rh3 S' _chemical_formula_weight 2566.46 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 16.493(3) _cell_length_b 23.276(5) _cell_length_c 16.775(3) _cell_angle_alpha 90.00 _cell_angle_beta 118.10(3) _cell_angle_gamma 90.00 _cell_volume 5681(2) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 18730 _cell_measurement_theta_min 1.38 _cell_measurement_theta_max 25.42 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.500 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2608 _exptl_absorpt_coefficient_mu 0.736 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8800 _exptl_absorpt_correction_T_max 0.9677 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 239 frames, detector distance = 135 mm ; _diffrn_reflns_number 48333 _diffrn_reflns_av_R_equivalents 0.0899 _diffrn_reflns_av_sigmaI/netI 0.2614 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 25.00 _reflns_number_total 20002 _reflns_number_gt 9698 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(2) _refine_ls_number_reflns 20002 _refine_ls_number_parameters 1393 _refine_ls_number_restraints 123 _refine_ls_R_factor_all 0.1018 _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.0745 _refine_ls_wR_factor_gt 0.0617 _refine_ls_goodness_of_fit_ref 0.554 _refine_ls_restrained_S_all 0.558 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.22718(4) 0.67076(2) 0.87863(4) 0.02388(15) Uani 1 1 d . . . Rh2 Rh 0.08252(4) 0.60869(2) 0.69095(4) 0.02353(15) Uani 1 1 d . . . Rh3 Rh 0.02886(5) 0.62276(2) 0.85420(4) 0.02457(16) Uani 1 1 d . . . Cl1 Cl 0.06902(15) 0.69208(7) 0.77030(14) 0.0293(5) Uani 1 1 d . . . Cl2 Cl 0.15648(14) 0.57601(7) 0.84736(13) 0.0266(5) Uani 1 1 d . . . P11 P 0.27782(15) 0.76078(8) 0.89332(15) 0.0268(5) Uani 1 1 d . . . P12 P 0.36520(15) 0.64267(8) 0.97979(15) 0.0275(5) Uani 1 1 d . . . P21 P 0.00744(15) 0.64514(8) 0.55329(15) 0.0242(5) Uani 1 1 d . . . P22 P 0.10466(17) 0.52797(8) 0.63332(16) 0.0273(6) Uani 1 1 d . . . P31 P -0.08405(15) 0.67498(10) 0.85242(14) 0.0295(5) Uani 1 1 d . . . P32 P 0.00603(16) 0.55612(9) 0.93671(15) 0.0273(5) Uani 1 1 d . . . C01 C 0.3667(5) 0.7845(3) 1.0051(5) 0.0256(19) Uani 1 1 d . . . C2 C 0.3370(6) 0.8188(4) 1.0590(6) 0.041(2) Uani 1 1 d . . . H2A H 0.2751 0.8315 1.0339 0.049 Uiso 1 1 calc R . . C3 C 0.3971(6) 0.8324(4) 1.1440(7) 0.052(3) Uani 1 1 d . . . H3A H 0.3769 0.8568 1.1765 0.063 Uiso 1 1 calc R . . C4 C 0.4875(7) 0.8129(4) 1.1880(6) 0.047(3) Uani 1 1 d . . . C5 C 0.5478(8) 0.8245(4) 1.2792(8) 0.067(3) Uani 1 1 d . . . H5A H 0.5274 0.8476 1.3129 0.080 Uiso 1 1 calc R . . C6 C 0.6348(8) 0.8034(5) 1.3202(7) 0.072(4) Uani 1 1 d . . . H6A H 0.6751 0.8121 1.3817 0.086 Uiso 1 1 calc R . . C7 C 0.6651(7) 0.7680(4) 1.2703(7) 0.065(3) Uani 1 1 d . . . H7A H 0.7250 0.7519 1.2990 0.078 Uiso 1 1 calc R . . C8 C 0.6067(7) 0.7571(4) 1.1796(6) 0.046(3) Uani 1 1 d . . . H8A H 0.6275 0.7339 1.1463 0.055 Uiso 1 1 calc R . . C9 C 0.5184(6) 0.7798(3) 1.1369(5) 0.032(2) Uani 1 1 d . . . C10 C 0.4556(5) 0.7657(3) 1.0438(6) 0.029(2) Uani 1 1 d . . . C11 C 0.4897(5) 0.7305(3) 0.9905(5) 0.0256(19) Uani 1 1 d . . . C12 C 0.5499(5) 0.7572(3) 0.9626(5) 0.027(2) Uani 1 1 d . . . C13 C 0.5868(6) 0.8126(3) 0.9887(6) 0.036(2) Uani 1 1 d . . . H13A H 0.5757 0.8330 1.0316 0.044 Uiso 1 1 calc R . . C14 C 0.6371(6) 0.8372(3) 0.9547(7) 0.048(3) Uani 1 1 d . . . H14A H 0.6599 0.8750 0.9738 0.057 Uiso 1 1 calc R . . C15 C 0.6574(6) 0.8098(3) 0.8924(6) 0.035(2) Uani 1 1 d U . . H15A H 0.6928 0.8285 0.8689 0.042 Uiso 1 1 calc R . . C16 C 0.6249(6) 0.7552(3) 0.8659(7) 0.043(3) Uani 1 1 d . . . H16A H 0.6364 0.7361 0.8222 0.051 Uiso 1 1 calc R . . C17 C 0.5745(6) 0.7270(3) 0.9026(6) 0.031(2) Uani 1 1 d . . . C18 C 0.5431(5) 0.6696(4) 0.8780(5) 0.040(2) Uani 1 1 d . . . H18A H 0.5590 0.6487 0.8387 0.048 Uiso 1 1 calc R . . C19 C 0.4903(5) 0.6448(3) 0.9107(6) 0.037(2) Uani 1 1 d . . . H19A H 0.4744 0.6054 0.8973 0.045 Uiso 1 1 calc R . . C20 C 0.4575(5) 0.6748(3) 0.9641(5) 0.0266(18) Uani 1 1 d . . . C21 C 0.1876(6) 0.8134(3) 0.8689(6) 0.031(2) Uani 1 1 d . . . C22 C 0.1274(6) 0.8039(3) 0.9021(6) 0.037(2) Uani 1 1 d . . . H22A H 0.1306 0.7688 0.9324 0.045 Uiso 1 1 calc R . . C23 C 0.0624(6) 0.8440(3) 0.8928(6) 0.034(2) Uani 1 1 d . . . H23A H 0.0232 0.8371 0.9189 0.041 Uiso 1 1 calc R . . C24 C 0.0537(7) 0.8939(4) 0.8459(6) 0.052(3) Uani 1 1 d . . . H24A H 0.0072 0.9210 0.8372 0.063 Uiso 1 1 calc R . . C25 C 0.1118(7) 0.9037(4) 0.8128(7) 0.054(3) Uani 1 1 d . . . H25A H 0.1067 0.9382 0.7806 0.065 Uiso 1 1 calc R . . C26 C 0.1779(7) 0.8652(3) 0.8242(7) 0.051(3) Uani 1 1 d . . . H26A H 0.2190 0.8739 0.8009 0.061 Uiso 1 1 calc R . . C27 C 0.3252(5) 0.7795(3) 0.8178(5) 0.0244(19) Uani 1 1 d . . . C28 C 0.3118(6) 0.7413(3) 0.7505(6) 0.043(2) Uani 1 1 d . . . H28A H 0.2807 0.7060 0.7450 0.051 Uiso 1 1 calc R . . C29 C 0.3451(7) 0.7555(4) 0.6897(6) 0.047(3) Uani 1 1 d . . . H29A H 0.3349 0.7296 0.6421 0.057 Uiso 1 1 calc R . . C30 C 0.3913(6) 0.8048(4) 0.6967(6) 0.048(3) Uani 1 1 d . . . H30A H 0.4143 0.8129 0.6555 0.057 Uiso 1 1 calc R . . C31 C 0.4048(7) 0.8438(4) 0.7653(6) 0.048(3) Uani 1 1 d . . . H31A H 0.4352 0.8794 0.7705 0.058 Uiso 1 1 calc R . . C32 C 0.3730(6) 0.8294(3) 0.8247(6) 0.035(2) Uani 1 1 d . . . H32A H 0.3844 0.8551 0.8730 0.042 Uiso 1 1 calc R . . C33 C 0.3884(6) 0.6556(3) 1.0955(5) 0.030(2) Uani 1 1 d . . . C34 C 0.3139(6) 0.6682(4) 1.1094(5) 0.040(2) Uani 1 1 d . . . H34A H 0.2547 0.6724 1.0588 0.047 Uiso 1 1 calc R . . C35 C 0.3241(6) 0.6748(4) 1.1959(6) 0.052(2) Uani 1 1 d . . . H35A H 0.2719 0.6818 1.2044 0.063 Uiso 1 1 calc R . . C36 C 0.4089(7) 0.6713(5) 1.2682(6) 0.069(3) Uani 1 1 d . . . H36A H 0.4160 0.6769 1.3272 0.082 Uiso 1 1 calc R . . C37 C 0.4857(7) 0.6596(4) 1.2572(6) 0.061(3) Uani 1 1 d . . . H37A H 0.5451 0.6571 1.3080 0.073 Uiso 1 1 calc R . . C38 C 0.4740(7) 0.6516(3) 1.1711(6) 0.045(3) Uani 1 1 d . . . H38A H 0.5261 0.6432 1.1631 0.055 Uiso 1 1 calc R . . C39 C 0.3899(6) 0.5658(4) 0.9771(7) 0.037(2) Uani 1 1 d . . . C40 C 0.4470(6) 0.5335(4) 1.0530(7) 0.056(3) Uani 1 1 d . . . H40A H 0.4655 0.5494 1.1113 0.068 Uiso 1 1 calc R . . C41 C 0.4769(8) 0.4806(4) 1.0466(10) 0.069(4) Uani 1 1 d . . . H41A H 0.5170 0.4597 1.0992 0.082 Uiso 1 1 calc R . . C42 C 0.4471(8) 0.4573(4) 0.9604(12) 0.081(5) Uani 1 1 d . . . H42A H 0.4672 0.4198 0.9554 0.097 Uiso 1 1 calc R . . C43 C 0.3910(8) 0.4857(4) 0.8839(9) 0.064(3) Uani 1 1 d . . . H43A H 0.3731 0.4694 0.8260 0.077 Uiso 1 1 calc R . . C44 C 0.3601(7) 0.5403(3) 0.8932(7) 0.049(3) Uani 1 1 d . . . H44A H 0.3176 0.5603 0.8406 0.059 Uiso 1 1 calc R . . C45 C 0.0612(5) 0.6282(3) 0.4817(4) 0.0182(16) Uani 1 1 d . . . C46 C 0.1294(5) 0.6677(4) 0.4850(5) 0.035(2) Uani 1 1 d . . . H46A H 0.1352 0.7043 0.5124 0.042 Uiso 1 1 calc R . . C47 C 0.1863(6) 0.6536(3) 0.4496(5) 0.036(2) Uani 1 1 d . . . H47A H 0.2316 0.6802 0.4531 0.044 Uiso 1 1 calc R . . C48 C 0.1781(6) 0.5990(3) 0.4071(5) 0.033(2) Uani 1 1 d . . . C49 C 0.2405(6) 0.5849(4) 0.3746(6) 0.050(3) Uani 1 1 d . . . H49A H 0.2881 0.6107 0.3815 0.060 Uiso 1 1 calc R . . C50 C 0.2296(7) 0.5315(4) 0.3318(6) 0.046(3) Uani 1 1 d . . . H50A H 0.2698 0.5208 0.3083 0.055 Uiso 1 1 calc R . . C51 C 0.1618(7) 0.4950(4) 0.3239(6) 0.047(3) Uani 1 1 d . . . H51A H 0.1550 0.4591 0.2944 0.056 Uiso 1 1 calc R . . C52 C 0.1039(7) 0.5086(4) 0.3569(6) 0.042(2) Uani 1 1 d . . . H52A H 0.0572 0.4822 0.3502 0.050 Uiso 1 1 calc R . . C53 C 0.1112(6) 0.5606(3) 0.4007(5) 0.029(2) Uani 1 1 d . . . C54 C 0.0542(6) 0.5749(3) 0.4416(5) 0.027(2) Uani 1 1 d . . . C55 C -0.0121(5) 0.5320(3) 0.4444(5) 0.0263(19) Uani 1 1 d . . . C56 C -0.0949(6) 0.5210(3) 0.3639(6) 0.036(2) Uani 1 1 d . . . C57 C -0.1187(7) 0.5506(4) 0.2838(6) 0.039(2) Uani 1 1 d . . . H57A H -0.0755 0.5757 0.2795 0.047 Uiso 1 1 calc R . . C58 C -0.2016(7) 0.5441(4) 0.2133(7) 0.048(3) Uani 1 1 d . . . H58A H -0.2164 0.5657 0.1602 0.057 Uiso 1 1 calc R . . C59 C -0.2695(6) 0.5061(4) 0.2135(7) 0.055(3) Uani 1 1 d . . . H59A H -0.3281 0.5023 0.1619 0.066 Uiso 1 1 calc R . . C60 C -0.2471(7) 0.4753(4) 0.2908(7) 0.051(3) Uani 1 1 d . . . H60A H -0.2900 0.4489 0.2929 0.061 Uiso 1 1 calc R . . C61 C -0.1602(7) 0.4828(3) 0.3676(7) 0.041(3) Uani 1 1 d . . . C62 C -0.1393(6) 0.4551(3) 0.4501(6) 0.039(2) Uani 1 1 d . . . H62A H -0.1825 0.4291 0.4523 0.046 Uiso 1 1 calc R . . C63 C -0.0570(6) 0.4652(3) 0.5280(7) 0.036(2) Uani 1 1 d . . . H63A H -0.0441 0.4459 0.5827 0.043 Uiso 1 1 calc R . . C64 C 0.0086(6) 0.5051(3) 0.5252(6) 0.026(2) Uani 1 1 d . . . C65 C -0.0019(6) 0.7238(3) 0.5453(6) 0.026(2) Uani 1 1 d . . . C66 C 0.0722(8) 0.7557(4) 0.6041(6) 0.059(3) Uani 1 1 d . . . H66A H 0.1256 0.7370 0.6485 0.071 Uiso 1 1 calc R . . C67 C 0.0695(8) 0.8163(4) 0.5988(7) 0.059(3) Uani 1 1 d . . . H67A H 0.1225 0.8386 0.6351 0.071 Uiso 1 1 calc R . . C68 C -0.0108(10) 0.8418(4) 0.5404(9) 0.075(4) Uani 1 1 d . . . H68A H -0.0146 0.8826 0.5394 0.089 Uiso 1 1 calc R . . C69 C -0.0814(8) 0.8129(4) 0.4867(9) 0.077(4) Uani 1 1 d . . . H69A H -0.1360 0.8323 0.4461 0.092 Uiso 1 1 calc R . . C70 C -0.0785(9) 0.7528(4) 0.4875(8) 0.082(4) Uani 1 1 d . . . H70A H -0.1313 0.7320 0.4468 0.099 Uiso 1 1 calc R . . C71 C -0.1103(5) 0.6220(3) 0.4935(5) 0.0283(18) Uani 1 1 d . . . C72 C -0.1493(6) 0.5927(3) 0.5392(6) 0.036(2) Uani 1 1 d . . . H72A H -0.1113 0.5829 0.6008 0.043 Uiso 1 1 calc R . . C73 C -0.2405(7) 0.5770(4) 0.4991(8) 0.050(3) Uani 1 1 d . . . H73A H -0.2642 0.5576 0.5335 0.060 Uiso 1 1 calc R . . C74 C -0.2965(7) 0.5891(4) 0.4114(9) 0.065(4) Uani 1 1 d . . . H74A H -0.3593 0.5780 0.3832 0.078 Uiso 1 1 calc R . . C75 C -0.2602(6) 0.6182(4) 0.3635(6) 0.054(3) Uani 1 1 d . . . H75A H -0.2987 0.6275 0.3017 0.065 Uiso 1 1 calc R . . C76 C -0.1700(6) 0.6338(3) 0.4036(6) 0.045(3) Uani 1 1 d . . . H76A H -0.1471 0.6533 0.3686 0.055 Uiso 1 1 calc R . . C77 C 0.2029(6) 0.5265(3) 0.6162(5) 0.032(2) Uani 1 1 d . . . C78 C 0.2201(7) 0.4829(4) 0.5695(6) 0.042(2) Uani 1 1 d . . . H78A H 0.1762 0.4531 0.5425 0.051 Uiso 1 1 calc R . . C79 C 0.3008(7) 0.4819(5) 0.5612(6) 0.056(3) Uani 1 1 d . . . H79A H 0.3112 0.4512 0.5298 0.067 Uiso 1 1 calc R . . C80 C 0.3638(8) 0.5240(6) 0.5975(7) 0.070(4) Uani 1 1 d . . . H80A H 0.4180 0.5232 0.5909 0.084 Uiso 1 1 calc R . . C81 C 0.3495(7) 0.5685(5) 0.6444(7) 0.058(3) Uani 1 1 d . . . H81A H 0.3943 0.5979 0.6715 0.069 Uiso 1 1 calc R . . C82 C 0.2705(7) 0.5695(4) 0.6509(6) 0.042(2) Uani 1 1 d . . . H82A H 0.2604 0.6012 0.6808 0.050 Uiso 1 1 calc R . . C83 C 0.1208(6) 0.4653(3) 0.7058(6) 0.035(2) Uani 1 1 d U . . C84 C 0.1882(7) 0.4239(4) 0.7224(6) 0.055(3) Uani 1 1 d U . . H84A H 0.2290 0.4279 0.6975 0.066 Uiso 1 1 calc R . . C85 C 0.1946(8) 0.3767(4) 0.7759(7) 0.065(3) Uani 1 1 d U . . H85A H 0.2384 0.3476 0.7848 0.078 Uiso 1 1 calc R . . C86 C 0.1409(9) 0.3713(5) 0.8147(8) 0.080(4) Uani 1 1 d U . . H86A H 0.1496 0.3399 0.8541 0.096 Uiso 1 1 calc R . . C87 C 0.0725(8) 0.4113(4) 0.7982(7) 0.065(3) Uani 1 1 d U . . H87A H 0.0315 0.4060 0.8226 0.078 Uiso 1 1 calc R . . C88 C 0.0648(6) 0.4587(3) 0.7458(6) 0.040(2) Uani 1 1 d U . . H88A H 0.0202 0.4873 0.7371 0.048 Uiso 1 1 calc R . . C89 C -0.1848(5) 0.6342(3) 0.8386(5) 0.0276(19) Uani 1 1 d . . . C90 C -0.2611(6) 0.6274(4) 0.7536(5) 0.041(2) Uani 1 1 d . . . H90A H -0.2637 0.6492 0.7046 0.049 Uiso 1 1 calc R . . C91 C -0.3319(6) 0.5909(4) 0.7373(6) 0.049(3) Uani 1 1 d . . . H91A H -0.3821 0.5880 0.6781 0.059 Uiso 1 1 calc R . . C92 C -0.3313(7) 0.5571(4) 0.8089(7) 0.045(2) Uani 1 1 d U . . C93 C -0.4017(7) 0.5168(4) 0.7961(7) 0.052(3) Uani 1 1 d U . . H93A H -0.4511 0.5103 0.7373 0.062 Uiso 1 1 calc R . . C94 C -0.3984(9) 0.4888(5) 0.8653(9) 0.072(4) Uani 1 1 d U . . H94A H -0.4476 0.4638 0.8560 0.086 Uiso 1 1 calc R . . C95 C -0.3275(7) 0.4943(4) 0.9490(7) 0.054(3) Uani 1 1 d U . . H95A H -0.3256 0.4719 0.9973 0.065 Uiso 1 1 calc R . . C96 C -0.2587(7) 0.5319(4) 0.9644(7) 0.046(3) Uani 1 1 d U . . H96A H -0.2096 0.5357 1.0242 0.055 Uiso 1 1 calc R . . C97 C -0.2574(5) 0.5651(3) 0.8961(6) 0.029(2) Uani 1 1 d U . . C98 C -0.1842(5) 0.6036(3) 0.9099(5) 0.0280(18) Uani 1 1 d U . . C99 C -0.1051(5) 0.6086(3) 1.0026(4) 0.0212(16) Uani 1 1 d . . . C100 C -0.1184(6) 0.6410(3) 1.0697(5) 0.029(2) Uani 1 1 d . . . C101 C -0.2029(6) 0.6666(4) 1.0490(6) 0.040(2) Uani 1 1 d . . . H10A H -0.2548 0.6603 0.9918 0.048 Uiso 1 1 calc R . . C102 C -0.2101(7) 0.7007(4) 1.1116(7) 0.048(3) Uani 1 1 d . . . H10B H -0.2673 0.7184 1.0968 0.058 Uiso 1 1 calc R . . C103 C -0.1353(7) 0.7102(4) 1.1970(7) 0.044(3) Uani 1 1 d . . . H10C H -0.1421 0.7346 1.2388 0.053 Uiso 1 1 calc R . . C104 C -0.0544(7) 0.6850(3) 1.2201(6) 0.044(2) Uani 1 1 d . . . H10D H -0.0047 0.6902 1.2792 0.052 Uiso 1 1 calc R . . C105 C -0.0423(7) 0.6498(3) 1.1550(6) 0.039(2) Uani 1 1 d . . . C106 C 0.0429(6) 0.6251(3) 1.1757(5) 0.036(2) Uani 1 1 d . . . H10E H 0.0939 0.6305 1.2339 0.043 Uiso 1 1 calc R . . C107 C 0.0523(6) 0.5935(3) 1.1123(5) 0.028(2) Uani 1 1 d . . . H10F H 0.1102 0.5764 1.1279 0.034 Uiso 1 1 calc R . . C108 C -0.0198(6) 0.5851(3) 1.0252(6) 0.029(2) Uani 1 1 d . . . C109 C -0.1373(6) 0.7256(4) 0.7588(6) 0.036(2) Uani 1 1 d . . . C110 C -0.1544(8) 0.7056(4) 0.6743(7) 0.067(4) Uani 1 1 d . . . H11A H -0.1320 0.6689 0.6691 0.081 Uiso 1 1 calc R . . C111 C -0.2037(8) 0.7385(5) 0.5974(7) 0.073(3) Uani 1 1 d . . . H11B H -0.2189 0.7237 0.5393 0.088 Uiso 1 1 calc R . . C112 C -0.2311(9) 0.7945(5) 0.6076(10) 0.096(5) Uani 1 1 d . . . H11D H -0.2623 0.8182 0.5558 0.115 Uiso 1 1 calc R . . C113 C -0.2132(10) 0.8153(5) 0.6912(8) 0.105(6) Uani 1 1 d . . . H11E H -0.2324 0.8525 0.6987 0.126 Uiso 1 1 calc R . . C114 C -0.1659(8) 0.7789(4) 0.7631(7) 0.074(4) Uani 1 1 d . . . H11F H -0.1522 0.7929 0.8213 0.088 Uiso 1 1 calc R . . C115 C -0.0478(6) 0.7203(3) 0.9519(6) 0.029(2) Uani 1 1 d . . . C116 C 0.0458(6) 0.7223(3) 1.0140(5) 0.030(2) Uani 1 1 d . . . H11G H 0.0877 0.6979 1.0062 0.036 Uiso 1 1 calc R . . C117 C 0.0782(7) 0.7599(4) 1.0878(6) 0.045(3) Uani 1 1 d . . . H11H H 0.1416 0.7612 1.1304 0.054 Uiso 1 1 calc R . . C118 C 0.0166(8) 0.7947(4) 1.0974(7) 0.053(3) Uani 1 1 d . . . H11I H 0.0380 0.8215 1.1457 0.064 Uiso 1 1 calc R . . C119 C -0.0760(7) 0.7915(4) 1.0381(7) 0.048(3) Uani 1 1 d . . . H11J H -0.1178 0.8155 1.0467 0.058 Uiso 1 1 calc R . . C120 C -0.1082(7) 0.7540(4) 0.9672(7) 0.045(3) Uani 1 1 d . . . H12A H -0.1724 0.7511 0.9281 0.054 Uiso 1 1 calc R . . C121 C -0.0850(6) 0.5045(3) 0.8746(6) 0.028(2) Uani 1 1 d . . . C122 C -0.1176(6) 0.4652(3) 0.9159(6) 0.036(2) Uani 1 1 d . . . H12B H -0.0942 0.4656 0.9796 0.043 Uiso 1 1 calc R . . C123 C -0.1835(7) 0.4262(4) 0.8640(7) 0.048(3) Uani 1 1 d . . . H12C H -0.2042 0.3988 0.8922 0.057 Uiso 1 1 calc R . . C124 C -0.2195(8) 0.4262(4) 0.7728(8) 0.065(3) Uani 1 1 d . . . H12D H -0.2640 0.3980 0.7387 0.078 Uiso 1 1 calc R . . C125 C -0.1945(7) 0.4648(4) 0.7293(7) 0.046(3) Uani 1 1 d . . . H12E H -0.2230 0.4655 0.6652 0.055 Uiso 1 1 calc R . . C126 C -0.1247(7) 0.5043(3) 0.7812(6) 0.041(3) Uani 1 1 d . . . H12F H -0.1045 0.5312 0.7517 0.049 Uiso 1 1 calc R . . C127 C 0.1066(6) 0.5121(3) 1.0055(5) 0.0232(19) Uani 1 1 d U . . C128 C 0.1043(6) 0.4552(3) 1.0295(6) 0.039(2) Uani 1 1 d . . . H12G H 0.0477 0.4349 1.0014 0.047 Uiso 1 1 calc R . . C129 C 0.1797(7) 0.4277(4) 1.0911(6) 0.051(3) Uani 1 1 d . . . H12H H 0.1752 0.3883 1.1034 0.061 Uiso 1 1 calc R . . C130 C 0.2635(7) 0.4551(4) 1.1369(6) 0.042(2) Uani 1 1 d . . . H13B H 0.3150 0.4361 1.1835 0.050 Uiso 1 1 calc R . . C131 C 0.2699(6) 0.5114(3) 1.1124(6) 0.040(2) Uani 1 1 d . . . H13C H 0.3272 0.5308 1.1400 0.048 Uiso 1 1 calc R . . C132 C 0.1928(6) 0.5387(3) 1.0483(5) 0.032(2) Uani 1 1 d . . . H13D H 0.1982 0.5771 1.0323 0.038 Uiso 1 1 calc R . . C200 C 0.5351(10) 0.7209(5) 0.5496(11) 0.133(6) Uani 1 1 d . . . H20A H 0.5839 0.7402 0.6034 0.159 Uiso 1 1 calc R . . H20B H 0.5020 0.7507 0.5035 0.159 Uiso 1 1 calc R . . Cl21 Cl 0.4645(4) 0.69019(19) 0.5770(4) 0.187(2) Uani 1 1 d . . . Cl22 Cl 0.5858(3) 0.6716(2) 0.5066(2) 0.1494(17) Uani 1 1 d . . . C300 C 0.2646(13) 0.8116(5) 0.4109(9) 0.128(7) Uani 1 1 d . . . H30B H 0.2896 0.8497 0.4077 0.154 Uiso 1 1 calc R . . H30C H 0.3065 0.7952 0.4709 0.154 Uiso 1 1 calc R . . Cl31 Cl 0.1574(5) 0.8232(2) 0.4079(5) 0.211(3) Uani 1 1 d . . . Cl32 Cl 0.2708(5) 0.77293(18) 0.3390(3) 0.181(3) Uani 1 1 d . . . S1 S 0.5315(11) 0.8942(6) 0.5621(11) 0.208(7) Uiso 0.401(10) 1 d PD A 1 O1 O 0.6037(18) 0.8885(15) 0.5216(19) 0.208(7) Uiso 0.401(10) 1 d PD A 1 O2 O 0.5752(16) 0.8931(10) 0.6706(12) 0.208(7) Uiso 0.401(10) 1 d PD A 1 O3 O 0.4402(18) 0.8527(14) 0.5089(17) 0.208(7) Uiso 0.401(10) 1 d PD A 1 C1 C 0.4770(12) 0.9585(7) 0.5556(12) 0.208(7) Uiso 0.401(10) 1 d PD A 1 F1 F 0.5343(17) 1.0022(7) 0.598(2) 0.208(7) Uiso 0.401(10) 1 d PD A 1 F2 F 0.4202(17) 0.9574(10) 0.5928(19) 0.208(7) Uiso 0.401(10) 1 d PD A 1 F3 F 0.4251(19) 0.9780(10) 0.4718(13) 0.208(7) Uiso 0.401(10) 1 d PD A 1 S1' S 0.5062(7) 0.8958(3) 0.5115(6) 0.162(4) Uiso 0.599(10) 1 d PD A 2 O1' O 0.6126(7) 0.9174(6) 0.5653(11) 0.162(4) Uiso 0.599(10) 1 d PD A 2 O2' O 0.4412(10) 0.9132(7) 0.4118(9) 0.162(4) Uiso 0.599(10) 1 d PD A 2 O3' O 0.4816(11) 0.8419(7) 0.5575(11) 0.162(4) Uiso 0.599(10) 1 d PD A 2 C1' C 0.4722(9) 0.9523(6) 0.5567(10) 0.162(4) Uiso 0.599(10) 1 d PD A 2 F1' F 0.4833(12) 1.0053(6) 0.5310(11) 0.162(4) Uiso 0.599(10) 1 d PD A 2 F2' F 0.3815(8) 0.9512(6) 0.5307(11) 0.162(4) Uiso 0.599(10) 1 d PD A 2 F3' F 0.5081(11) 0.9593(7) 0.6479(9) 0.162(4) Uiso 0.599(10) 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0252(4) 0.0210(3) 0.0282(4) 0.0021(3) 0.0149(3) 0.0036(3) Rh2 0.0316(4) 0.0195(3) 0.0244(4) 0.0023(3) 0.0173(3) 0.0022(3) Rh3 0.0273(4) 0.0273(3) 0.0236(4) 0.0027(3) 0.0157(3) 0.0064(3) Cl1 0.0392(14) 0.0240(10) 0.0298(12) 0.0022(9) 0.0205(11) 0.0068(9) Cl2 0.0268(12) 0.0267(10) 0.0305(12) 0.0068(9) 0.0169(10) 0.0044(9) P11 0.0271(13) 0.0259(11) 0.0274(13) 0.0037(10) 0.0127(11) 0.0068(10) P12 0.0288(13) 0.0237(10) 0.0342(14) 0.0066(9) 0.0183(12) 0.0041(9) P21 0.0281(13) 0.0204(10) 0.0267(13) 0.0024(9) 0.0152(11) 0.0025(9) P22 0.0395(15) 0.0217(11) 0.0292(14) 0.0037(10) 0.0232(12) 0.0023(10) P31 0.0292(13) 0.0352(11) 0.0261(12) 0.0026(11) 0.0147(10) 0.0071(12) P32 0.0279(14) 0.0322(12) 0.0281(14) 0.0012(10) 0.0183(12) 0.0053(10) C01 0.008(4) 0.023(4) 0.044(6) 0.009(4) 0.011(4) 0.005(3) C2 0.037(6) 0.055(6) 0.025(5) -0.010(4) 0.010(5) 0.008(5) C3 0.038(6) 0.051(6) 0.065(7) -0.017(5) 0.022(6) 0.012(5) C4 0.063(8) 0.044(5) 0.022(5) -0.004(4) 0.011(5) 0.006(5) C5 0.065(8) 0.066(7) 0.066(8) -0.018(6) 0.028(7) 0.001(6) C6 0.047(8) 0.094(9) 0.041(7) -0.022(6) -0.006(6) 0.013(7) C7 0.047(7) 0.071(7) 0.052(8) -0.014(6) 0.003(6) 0.002(6) C8 0.054(7) 0.053(6) 0.029(6) 0.000(5) 0.019(5) -0.007(5) C9 0.035(6) 0.044(5) 0.018(5) -0.007(4) 0.014(5) -0.001(4) C10 0.023(5) 0.023(4) 0.047(6) 0.001(4) 0.022(5) -0.002(4) C11 0.013(5) 0.031(4) 0.028(5) -0.004(4) 0.006(4) 0.002(4) C12 0.018(5) 0.023(4) 0.033(5) -0.004(4) 0.005(4) 0.003(4) C13 0.026(5) 0.042(5) 0.042(6) -0.008(4) 0.017(5) -0.001(4) C14 0.046(6) 0.030(5) 0.068(7) 0.006(5) 0.028(6) -0.012(4) C15 0.029(4) 0.036(4) 0.050(4) 0.002(3) 0.026(3) -0.005(3) C16 0.043(6) 0.036(5) 0.066(7) 0.012(5) 0.039(6) 0.013(4) C17 0.018(5) 0.038(5) 0.037(6) 0.001(4) 0.014(5) 0.005(4) C18 0.046(6) 0.034(4) 0.054(6) -0.021(5) 0.035(5) -0.015(5) C19 0.038(6) 0.021(4) 0.063(6) -0.015(4) 0.033(5) -0.012(4) C20 0.032(5) 0.021(4) 0.025(4) 0.005(4) 0.011(4) 0.004(4) C21 0.033(6) 0.028(4) 0.030(5) -0.010(4) 0.013(5) -0.024(4) C22 0.047(6) 0.032(5) 0.041(6) 0.005(4) 0.028(5) 0.009(4) C23 0.041(6) 0.028(5) 0.042(6) -0.002(4) 0.028(5) 0.010(4) C24 0.057(7) 0.037(5) 0.058(7) 0.004(5) 0.023(6) 0.016(5) C25 0.065(8) 0.042(5) 0.086(8) 0.030(5) 0.060(7) 0.030(5) C26 0.062(8) 0.034(5) 0.066(7) 0.010(5) 0.038(6) 0.013(5) C27 0.027(5) 0.020(4) 0.028(5) 0.001(4) 0.015(4) -0.002(4) C28 0.047(6) 0.033(5) 0.057(7) -0.001(5) 0.032(6) 0.004(4) C29 0.057(7) 0.055(6) 0.037(6) -0.001(5) 0.027(6) -0.004(5) C30 0.040(6) 0.066(7) 0.044(6) 0.000(5) 0.026(5) 0.002(5) C31 0.059(7) 0.038(5) 0.061(7) 0.006(5) 0.040(6) 0.004(5) C32 0.031(6) 0.028(4) 0.053(6) -0.002(4) 0.027(5) -0.004(4) C33 0.031(5) 0.023(4) 0.036(5) 0.008(4) 0.016(5) 0.004(4) C34 0.041(6) 0.038(4) 0.034(5) 0.007(5) 0.013(5) -0.002(5) C35 0.047(6) 0.081(6) 0.035(6) -0.011(6) 0.023(5) 0.003(6) C36 0.054(7) 0.118(9) 0.028(6) 0.013(7) 0.016(6) 0.016(8) C37 0.060(7) 0.084(8) 0.030(6) 0.011(5) 0.015(5) 0.014(6) C38 0.048(6) 0.051(6) 0.046(7) 0.016(5) 0.029(6) 0.010(5) C39 0.026(6) 0.038(5) 0.059(7) 0.003(5) 0.029(5) -0.001(4) C40 0.040(6) 0.060(6) 0.075(8) 0.038(6) 0.032(6) -0.002(5) C41 0.054(8) 0.043(7) 0.135(13) 0.052(8) 0.066(9) 0.032(6) C42 0.059(9) 0.016(5) 0.198(17) 0.021(8) 0.086(11) 0.011(5) C43 0.060(8) 0.023(5) 0.124(11) -0.017(6) 0.054(8) -0.011(5) C44 0.048(7) 0.032(5) 0.081(8) -0.006(5) 0.041(6) -0.002(5) C45 0.013(4) 0.021(4) 0.018(4) 0.003(3) 0.006(3) -0.002(3) C46 0.045(5) 0.027(4) 0.038(5) -0.006(4) 0.025(5) -0.006(5) C47 0.035(5) 0.046(6) 0.032(5) 0.014(4) 0.019(5) -0.008(4) C48 0.031(5) 0.043(5) 0.026(5) 0.005(4) 0.015(4) 0.009(4) C49 0.032(6) 0.073(7) 0.043(6) 0.014(5) 0.017(5) -0.002(5) C50 0.043(7) 0.067(7) 0.037(6) 0.001(5) 0.027(6) 0.017(5) C51 0.045(7) 0.061(6) 0.042(6) -0.024(5) 0.027(5) 0.000(5) C52 0.051(7) 0.047(5) 0.038(6) 0.000(5) 0.031(5) -0.003(5) C53 0.029(5) 0.044(5) 0.010(5) 0.005(4) 0.006(4) 0.003(4) C54 0.042(6) 0.025(4) 0.024(5) 0.004(4) 0.023(5) 0.005(4) C55 0.025(5) 0.023(4) 0.035(5) -0.009(4) 0.018(4) 0.001(4) C56 0.047(6) 0.027(5) 0.044(6) -0.008(4) 0.031(5) -0.002(4) C57 0.049(7) 0.046(5) 0.020(5) -0.009(4) 0.014(5) 0.002(5) C58 0.038(6) 0.052(6) 0.050(7) -0.019(5) 0.018(6) -0.006(5) C59 0.027(6) 0.077(7) 0.044(7) -0.036(6) 0.003(5) -0.004(5) C60 0.045(7) 0.056(6) 0.038(7) -0.027(5) 0.008(6) -0.015(5) C61 0.057(7) 0.024(4) 0.048(6) -0.012(4) 0.030(6) -0.005(4) C62 0.045(6) 0.028(5) 0.056(7) -0.010(4) 0.035(6) -0.013(4) C63 0.046(6) 0.026(4) 0.053(7) -0.009(4) 0.038(6) -0.002(4) C64 0.034(6) 0.017(4) 0.041(6) -0.003(4) 0.031(5) 0.002(4) C65 0.021(5) 0.023(4) 0.044(6) 0.000(4) 0.024(5) -0.003(4) C66 0.098(9) 0.037(5) 0.034(6) 0.005(5) 0.024(6) -0.006(6) C67 0.077(9) 0.047(6) 0.059(8) -0.013(6) 0.035(7) -0.023(6) C68 0.090(10) 0.034(6) 0.111(11) 0.002(7) 0.057(9) 0.011(7) C69 0.053(8) 0.043(6) 0.121(12) 0.027(7) 0.030(8) 0.019(6) C70 0.088(10) 0.046(6) 0.108(11) 0.026(7) 0.042(9) -0.004(6) C71 0.025(4) 0.033(4) 0.027(5) -0.006(4) 0.012(4) 0.001(4) C72 0.039(6) 0.029(5) 0.049(6) 0.010(4) 0.029(5) 0.015(4) C73 0.030(6) 0.051(6) 0.079(8) 0.001(6) 0.034(6) -0.010(5) C74 0.016(5) 0.048(6) 0.101(10) -0.018(6) 0.003(6) 0.003(5) C75 0.028(5) 0.054(6) 0.060(7) -0.013(6) 0.004(5) 0.003(5) C76 0.048(7) 0.048(6) 0.044(6) -0.013(5) 0.024(6) 0.005(5) C77 0.042(6) 0.026(4) 0.027(5) 0.007(4) 0.016(5) 0.004(4) C78 0.054(7) 0.044(5) 0.033(6) 0.011(4) 0.024(5) 0.022(5) C79 0.034(7) 0.103(9) 0.027(6) 0.013(6) 0.012(5) 0.036(6) C80 0.035(7) 0.143(11) 0.048(8) 0.023(8) 0.032(7) 0.027(8) C81 0.035(7) 0.088(8) 0.058(8) 0.006(6) 0.029(6) 0.001(6) C82 0.054(7) 0.048(5) 0.025(5) 0.011(4) 0.022(5) 0.005(5) C83 0.042(4) 0.028(3) 0.038(4) 0.003(3) 0.020(3) 0.004(3) C84 0.064(5) 0.048(4) 0.055(5) 0.011(4) 0.030(4) 0.004(4) C85 0.078(5) 0.052(4) 0.066(5) 0.010(4) 0.035(4) 0.006(4) C86 0.099(6) 0.068(5) 0.079(5) 0.025(4) 0.048(4) 0.006(4) C87 0.080(5) 0.066(5) 0.062(5) 0.005(4) 0.045(4) 0.000(4) C88 0.056(4) 0.034(4) 0.042(4) 0.006(3) 0.032(4) 0.004(3) C89 0.028(5) 0.033(4) 0.018(4) -0.006(4) 0.008(4) 0.008(4) C90 0.032(5) 0.055(6) 0.032(5) 0.016(5) 0.012(4) 0.011(5) C91 0.029(6) 0.064(6) 0.035(6) -0.008(5) -0.001(5) -0.002(5) C92 0.041(4) 0.045(4) 0.052(4) -0.006(3) 0.025(4) 0.001(3) C93 0.042(4) 0.050(4) 0.054(5) -0.006(4) 0.016(4) 0.003(4) C94 0.069(5) 0.076(5) 0.077(5) -0.004(4) 0.039(4) -0.008(4) C95 0.055(5) 0.057(4) 0.056(5) -0.005(4) 0.031(4) -0.004(4) C96 0.043(4) 0.052(4) 0.049(4) -0.007(4) 0.028(4) -0.002(4) C97 0.019(4) 0.035(3) 0.035(4) -0.004(3) 0.015(3) 0.006(3) C98 0.023(3) 0.031(3) 0.032(4) -0.006(3) 0.015(3) 0.009(3) C99 0.016(4) 0.033(4) 0.023(4) -0.002(4) 0.016(3) -0.006(4) C100 0.035(5) 0.034(4) 0.025(5) 0.006(4) 0.020(4) 0.005(4) C101 0.036(5) 0.051(5) 0.041(5) -0.010(5) 0.024(5) 0.007(5) C102 0.047(7) 0.063(6) 0.051(7) 0.001(5) 0.038(6) 0.012(5) C103 0.071(8) 0.037(5) 0.043(7) 0.004(5) 0.043(6) 0.015(5) C104 0.070(7) 0.033(5) 0.036(5) 0.004(4) 0.031(5) 0.006(5) C105 0.059(7) 0.041(5) 0.030(6) 0.004(4) 0.031(5) 0.006(5) C106 0.045(5) 0.043(5) 0.018(4) 0.005(4) 0.013(4) 0.017(4) C107 0.034(5) 0.033(5) 0.026(5) 0.007(4) 0.020(4) 0.012(4) C108 0.040(6) 0.023(4) 0.030(5) 0.011(4) 0.021(5) 0.004(4) C109 0.019(6) 0.055(6) 0.026(6) 0.013(5) 0.004(5) 0.004(4) C110 0.093(9) 0.083(8) 0.041(7) 0.024(6) 0.044(7) 0.055(7) C111 0.066(9) 0.122(10) 0.036(7) 0.006(7) 0.027(6) 0.015(8) C112 0.079(10) 0.084(9) 0.112(12) 0.074(9) 0.034(10) 0.033(8) C113 0.180(16) 0.049(7) 0.031(7) 0.003(6) 0.003(9) 0.016(8) C114 0.095(10) 0.049(6) 0.041(7) 0.014(5) 0.003(7) 0.024(6) C115 0.045(6) 0.020(4) 0.033(5) 0.006(4) 0.027(5) 0.014(4) C116 0.021(5) 0.034(4) 0.026(5) 0.001(4) 0.003(4) 0.005(4) C117 0.058(7) 0.044(5) 0.035(6) -0.003(5) 0.023(6) -0.006(5) C118 0.083(9) 0.034(5) 0.055(7) -0.007(5) 0.042(7) 0.006(5) C119 0.054(7) 0.052(6) 0.049(7) -0.003(5) 0.032(6) 0.018(5) C120 0.061(8) 0.045(6) 0.046(7) 0.002(5) 0.038(6) 0.014(5) C121 0.025(5) 0.041(5) 0.025(5) 0.000(4) 0.019(4) 0.010(4) C122 0.041(6) 0.036(5) 0.043(6) 0.004(4) 0.030(5) 0.005(4) C123 0.048(7) 0.039(5) 0.069(8) 0.007(5) 0.039(6) -0.007(5) C124 0.082(9) 0.038(6) 0.084(9) -0.021(6) 0.048(8) -0.014(6) C125 0.049(7) 0.052(6) 0.036(6) -0.011(5) 0.021(5) -0.017(5) C126 0.057(7) 0.033(5) 0.041(6) -0.001(4) 0.030(6) -0.007(5) C127 0.028(4) 0.029(3) 0.023(4) -0.005(3) 0.020(3) -0.001(3) C128 0.022(5) 0.041(5) 0.048(6) 0.007(4) 0.011(5) 0.011(4) C129 0.047(7) 0.039(5) 0.054(7) 0.006(5) 0.013(6) 0.016(5) C130 0.045(7) 0.053(6) 0.027(6) 0.012(5) 0.017(5) 0.027(5) C131 0.033(6) 0.048(5) 0.039(6) 0.001(5) 0.017(5) 0.006(5) C132 0.040(6) 0.035(5) 0.028(5) 0.006(4) 0.023(5) 0.007(4) C200 0.102(13) 0.090(10) 0.215(18) -0.033(11) 0.081(13) 0.009(9) Cl21 0.171(5) 0.158(4) 0.329(7) 0.078(4) 0.200(5) 0.044(4) Cl22 0.110(3) 0.260(5) 0.066(2) -0.021(3) 0.031(2) 0.066(4) C300 0.22(2) 0.061(8) 0.081(11) -0.003(7) 0.047(12) 0.002(10) Cl31 0.254(8) 0.127(4) 0.317(9) -0.023(4) 0.188(7) -0.004(4) Cl32 0.338(8) 0.100(3) 0.133(4) 0.002(3) 0.133(5) 0.034(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P12 2.202(2) . ? Rh1 P11 2.226(2) . ? Rh1 Cl1 2.427(2) . ? Rh1 Cl2 2.4336(19) . ? Rh1 Rh2 3.2582(14) . ? Rh1 Rh3 3.2944(11) . ? Rh2 P21 2.212(2) . ? Rh2 P22 2.221(2) . ? Rh2 Cl1 2.4224(19) . ? Rh2 Cl2 2.436(2) . ? Rh2 Rh3 3.2669(11) . ? Rh3 P31 2.212(2) . ? Rh3 P32 2.226(2) . ? Rh3 Cl2 2.420(2) . ? Rh3 Cl1 2.429(2) . ? P11 C21 1.819(9) . ? P11 C27 1.827(8) . ? P11 C01 1.838(8) . ? P12 C33 1.819(8) . ? P12 C20 1.822(8) . ? P12 C39 1.841(8) . ? P21 C71 1.797(8) . ? P21 C65 1.836(8) . ? P21 C45 1.840(7) . ? P22 C77 1.773(9) . ? P22 C83 1.836(8) . ? P22 C64 1.837(9) . ? P31 C115 1.821(8) . ? P31 C109 1.823(9) . ? P31 C89 1.832(8) . ? P32 C121 1.819(9) . ? P32 C127 1.824(8) . ? P32 C108 1.854(8) . ? C01 C10 1.366(10) . ? C01 C2 1.454(10) . ? C2 C3 1.336(11) . ? C2 H2A 0.9500 . ? C3 C4 1.391(12) . ? C3 H3A 0.9500 . ? C4 C5 1.404(13) . ? C4 C9 1.413(12) . ? C5 C6 1.358(14) . ? C5 H5A 0.9500 . ? C6 C7 1.421(13) . ? C6 H6A 0.9500 . ? C7 C8 1.388(12) . ? C7 H7A 0.9500 . ? C8 C9 1.391(12) . ? C8 H8A 0.9500 . ? C9 C10 1.447(11) . ? C10 C11 1.503(10) . ? C11 C20 1.393(10) . ? C11 C12 1.426(11) . ? C12 C13 1.403(10) . ? C12 C17 1.433(11) . ? C13 C14 1.338(11) . ? C13 H13A 0.9500 . ? C14 C15 1.394(12) . ? C14 H14A 0.9500 . ? C15 C16 1.370(11) . ? C15 H15A 0.9500 . ? C16 C17 1.408(11) . ? C16 H16A 0.9500 . ? C17 C18 1.422(11) . ? C18 C19 1.358(10) . ? C18 H18A 0.9500 . ? C19 C20 1.429(10) . ? C19 H19A 0.9500 . ? C21 C22 1.366(11) . ? C21 C26 1.390(10) . ? C22 C23 1.372(10) . ? C22 H22A 0.9500 . ? C23 C24 1.373(11) . ? C23 H23A 0.9500 . ? C24 C25 1.334(12) . ? C24 H24A 0.9500 . ? C25 C26 1.352(11) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C28 1.370(10) . ? C27 C32 1.379(10) . ? C28 C29 1.407(12) . ? C28 H28A 0.9500 . ? C29 C30 1.351(11) . ? C29 H29A 0.9500 . ? C30 C31 1.398(11) . ? C30 H30A 0.9500 . ? C31 C32 1.369(11) . ? C31 H31A 0.9500 . ? C32 H32A 0.9500 . ? C33 C34 1.385(11) . ? C33 C38 1.387(10) . ? C34 C35 1.387(11) . ? C34 H34A 0.9500 . ? C35 C36 1.355(11) . ? C35 H35A 0.9500 . ? C36 C37 1.391(13) . ? C36 H36A 0.9500 . ? C37 C38 1.376(12) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C39 C44 1.386(12) . ? C39 C40 1.393(12) . ? C40 C41 1.351(13) . ? C40 H40A 0.9500 . ? C41 C42 1.399(16) . ? C41 H41A 0.9500 . ? C42 C43 1.350(15) . ? C42 H42A 0.9500 . ? C43 C44 1.405(11) . ? C43 H43A 0.9500 . ? C44 H44A 0.9500 . ? C45 C54 1.391(9) . ? C45 C46 1.434(10) . ? C46 C47 1.367(10) . ? C46 H46A 0.9500 . ? C47 C48 1.432(10) . ? C47 H47A 0.9500 . ? C48 C53 1.384(11) . ? C48 C49 1.410(12) . ? C49 C50 1.405(11) . ? C49 H49A 0.9500 . ? C50 C51 1.361(12) . ? C50 H50A 0.9500 . ? C51 C52 1.349(12) . ? C51 H51A 0.9500 . ? C52 C53 1.391(11) . ? C52 H52A 0.9500 . ? C53 C54 1.440(11) . ? C54 C55 1.497(10) . ? C55 C64 1.382(10) . ? C55 C56 1.420(11) . ? C56 C57 1.392(11) . ? C56 C61 1.420(12) . ? C57 C58 1.330(11) . ? C57 H57A 0.9500 . ? C58 C59 1.428(12) . ? C58 H58A 0.9500 . ? C59 C60 1.372(13) . ? C59 H59A 0.9500 . ? C60 C61 1.417(12) . ? C60 H60A 0.9500 . ? C61 C62 1.413(12) . ? C62 C63 1.391(11) . ? C62 H62A 0.9500 . ? C63 C64 1.444(11) . ? C63 H63A 0.9500 . ? C65 C70 1.357(13) . ? C65 C66 1.373(12) . ? C66 C67 1.411(12) . ? C66 H66A 0.9500 . ? C67 C68 1.359(14) . ? C67 H67A 0.9500 . ? C68 C69 1.276(14) . ? C68 H68A 0.9500 . ? C69 C70 1.400(13) . ? C69 H69A 0.9500 . ? C70 H70A 0.9500 . ? C71 C76 1.386(10) . ? C71 C72 1.390(10) . ? C72 C73 1.377(11) . ? C72 H72A 0.9500 . ? C73 C74 1.348(13) . ? C73 H73A 0.9500 . ? C74 C75 1.385(13) . ? C74 H74A 0.9500 . ? C75 C76 1.361(11) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? C77 C78 1.392(11) . ? C77 C82 1.405(11) . ? C78 C79 1.401(13) . ? C78 H78A 0.9500 . ? C79 C80 1.347(14) . ? C79 H79A 0.9500 . ? C80 C81 1.386(14) . ? C80 H80A 0.9500 . ? C81 C82 1.358(12) . ? C81 H81A 0.9500 . ? C82 H82A 0.9500 . ? C83 C88 1.383(12) . ? C83 C84 1.396(12) . ? C84 C85 1.391(12) . ? C84 H84A 0.9500 . ? C85 C86 1.330(15) . ? C85 H85A 0.9500 . ? C86 C87 1.386(14) . ? C86 H86A 0.9500 . ? C87 C88 1.379(11) . ? C87 H87A 0.9500 . ? C88 H88A 0.9500 . ? C89 C98 1.388(10) . ? C89 C90 1.397(10) . ? C90 C91 1.364(11) . ? C90 H90A 0.9500 . ? C91 C92 1.431(12) . ? C91 H91A 0.9500 . ? C92 C97 1.408(11) . ? C92 C93 1.428(12) . ? C93 C94 1.310(14) . ? C93 H93A 0.9500 . ? C94 C95 1.346(14) . ? C94 H94A 0.9500 . ? C95 C96 1.359(12) . ? C95 H95A 0.9500 . ? C96 C97 1.391(12) . ? C96 H96A 0.9500 . ? C97 C98 1.431(10) . ? C98 C99 1.491(9) . ? C99 C108 1.386(10) . ? C99 C100 1.455(9) . ? C100 C101 1.401(10) . ? C100 C105 1.405(11) . ? C101 C102 1.364(11) . ? C101 H10A 0.9500 . ? C102 C103 1.400(12) . ? C102 H10B 0.9500 . ? C103 C104 1.336(12) . ? C103 H10C 0.9500 . ? C104 C105 1.454(11) . ? C104 H10D 0.9500 . ? C105 C106 1.400(11) . ? C106 C107 1.363(9) . ? C106 H10E 0.9500 . ? C107 C108 1.396(11) . ? C107 H10F 0.9500 . ? C109 C114 1.342(12) . ? C109 C110 1.389(12) . ? C110 C111 1.386(13) . ? C110 H11A 0.9500 . ? C111 C112 1.416(15) . ? C111 H11B 0.9500 . ? C112 C113 1.377(16) . ? C112 H11D 0.9500 . ? C113 C114 1.376(13) . ? C113 H11E 0.9500 . ? C114 H11F 0.9500 . ? C115 C120 1.384(11) . ? C115 C116 1.398(11) . ? C116 C117 1.401(11) . ? C116 H11G 0.9500 . ? C117 C118 1.366(12) . ? C117 H11H 0.9500 . ? C118 C119 1.377(13) . ? C118 H11I 0.9500 . ? C119 C120 1.366(11) . ? C119 H11J 0.9500 . ? C120 H12A 0.9500 . ? C121 C126 1.385(11) . ? C121 C122 1.399(11) . ? C122 C123 1.368(12) . ? C122 H12B 0.9500 . ? C123 C124 1.354(13) . ? C123 H12C 0.9500 . ? C124 C125 1.339(13) . ? C124 H12D 0.9500 . ? C125 C126 1.409(11) . ? C125 H12E 0.9500 . ? C126 H12F 0.9500 . ? C127 C128 1.391(10) . ? C127 C132 1.399(10) . ? C128 C129 1.346(11) . ? C128 H12G 0.9500 . ? C129 C130 1.380(12) . ? C129 H12H 0.9500 . ? C130 C131 1.392(11) . ? C130 H13B 0.9500 . ? C131 C132 1.375(11) . ? C131 H13C 0.9500 . ? C132 H13D 0.9500 . ? C200 Cl21 1.607(15) . ? C200 Cl22 1.762(13) . ? C200 H20A 0.9900 . ? C200 H20B 0.9900 . ? C300 Cl32 1.545(14) . ? C300 Cl31 1.766(18) . ? C300 H30B 0.9900 . ? C300 H30C 0.9900 . ? S1 O2 1.611(10) . ? S1 O1 1.631(10) . ? S1 O3 1.653(10) . ? S1 C1 1.724(10) . ? C1 F3 1.335(10) . ? C1 F1 1.342(10) . ? C1 F2 1.348(10) . ? S1' O2' 1.555(9) . ? S1' O3' 1.622(9) . ? S1' O1' 1.629(9) . ? S1' C1' 1.739(9) . ? C1' F2' 1.346(9) . ? C1' F1' 1.348(10) . ? C1' F3' 1.365(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P12 Rh1 P11 89.79(8) . . ? P12 Rh1 Cl1 173.84(8) . . ? P11 Rh1 Cl1 96.05(7) . . ? P12 Rh1 Cl2 96.52(7) . . ? P11 Rh1 Cl2 173.52(8) . . ? Cl1 Rh1 Cl2 77.70(6) . . ? P12 Rh1 Rh2 129.33(6) . . ? P11 Rh1 Rh2 126.17(6) . . ? Cl1 Rh1 Rh2 47.73(5) . . ? Cl2 Rh1 Rh2 48.04(5) . . ? P12 Rh1 Rh3 126.91(6) . . ? P11 Rh1 Rh3 129.18(6) . . ? Cl1 Rh1 Rh3 47.31(5) . . ? Cl2 Rh1 Rh3 47.08(5) . . ? Rh2 Rh1 Rh3 59.81(3) . . ? P21 Rh2 P22 89.77(8) . . ? P21 Rh2 Cl1 96.61(7) . . ? P22 Rh2 Cl1 173.59(8) . . ? P21 Rh2 Cl2 173.86(8) . . ? P22 Rh2 Cl2 95.91(8) . . ? Cl1 Rh2 Cl2 77.73(7) . . ? P21 Rh2 Rh1 129.33(6) . . ? P22 Rh2 Rh1 126.87(7) . . ? Cl1 Rh2 Rh1 47.84(5) . . ? Cl2 Rh2 Rh1 47.97(5) . . ? P21 Rh2 Rh3 126.67(6) . . ? P22 Rh2 Rh3 127.93(6) . . ? Cl1 Rh2 Rh3 47.76(5) . . ? Cl2 Rh2 Rh3 47.51(5) . . ? Rh1 Rh2 Rh3 60.65(2) . . ? P31 Rh3 P32 90.20(8) . . ? P31 Rh3 Cl2 172.73(8) . . ? P32 Rh3 Cl2 97.00(7) . . ? P31 Rh3 Cl1 94.85(8) . . ? P32 Rh3 Cl1 174.43(8) . . ? Cl2 Rh3 Cl1 77.91(7) . . ? P31 Rh3 Rh2 127.04(6) . . ? P32 Rh3 Rh2 130.04(6) . . ? Cl2 Rh3 Rh2 47.94(5) . . ? Cl1 Rh3 Rh2 47.58(5) . . ? P31 Rh3 Rh1 126.55(7) . . ? P32 Rh3 Rh1 127.43(7) . . ? Cl2 Rh3 Rh1 47.43(5) . . ? Cl1 Rh3 Rh1 47.24(6) . . ? Rh2 Rh3 Rh1 59.55(3) . . ? Rh2 Cl1 Rh1 84.43(7) . . ? Rh2 Cl1 Rh3 84.65(6) . . ? Rh1 Cl1 Rh3 85.44(7) . . ? Rh3 Cl2 Rh1 85.50(6) . . ? Rh3 Cl2 Rh2 84.55(7) . . ? Rh1 Cl2 Rh2 83.99(6) . . ? C21 P11 C27 104.8(4) . . ? C21 P11 C01 101.7(3) . . ? C27 P11 C01 103.9(4) . . ? C21 P11 Rh1 112.6(3) . . ? C27 P11 Rh1 114.1(2) . . ? C01 P11 Rh1 118.2(2) . . ? C33 P12 C20 108.5(4) . . ? C33 P12 C39 104.4(4) . . ? C20 P12 C39 100.7(4) . . ? C33 P12 Rh1 113.3(3) . . ? C20 P12 Rh1 113.4(2) . . ? C39 P12 Rh1 115.5(3) . . ? C71 P21 C65 103.1(4) . . ? C71 P21 C45 107.3(3) . . ? C65 P21 C45 102.4(3) . . ? C71 P21 Rh2 113.2(3) . . ? C65 P21 Rh2 116.4(3) . . ? C45 P21 Rh2 113.2(2) . . ? C77 P22 C83 103.5(4) . . ? C77 P22 C64 105.3(4) . . ? C83 P22 C64 102.2(4) . . ? C77 P22 Rh2 115.9(3) . . ? C83 P22 Rh2 112.7(3) . . ? C64 P22 Rh2 115.7(2) . . ? C115 P31 C109 103.4(4) . . ? C115 P31 C89 107.7(4) . . ? C109 P31 C89 100.7(4) . . ? C115 P31 Rh3 113.3(3) . . ? C109 P31 Rh3 115.3(3) . . ? C89 P31 Rh3 115.1(2) . . ? C121 P32 C127 104.5(4) . . ? C121 P32 C108 105.1(4) . . ? C127 P32 C108 100.4(4) . . ? C121 P32 Rh3 116.1(3) . . ? C127 P32 Rh3 114.5(3) . . ? C108 P32 Rh3 114.4(2) . . ? C10 C01 C2 118.7(8) . . ? C10 C01 P11 123.4(6) . . ? C2 C01 P11 117.3(6) . . ? C3 C2 C01 119.7(8) . . ? C3 C2 H2A 120.1 . . ? C01 C2 H2A 120.1 . . ? C2 C3 C4 124.1(9) . . ? C2 C3 H3A 118.0 . . ? C4 C3 H3A 118.0 . . ? C3 C4 C5 123.2(10) . . ? C3 C4 C9 117.3(8) . . ? C5 C4 C9 119.5(10) . . ? C6 C5 C4 121.3(11) . . ? C6 C5 H5A 119.3 . . ? C4 C5 H5A 119.3 . . ? C5 C6 C7 119.4(10) . . ? C5 C6 H6A 120.3 . . ? C7 C6 H6A 120.3 . . ? C8 C7 C6 119.8(10) . . ? C8 C7 H7A 120.1 . . ? C6 C7 H7A 120.1 . . ? C7 C8 C9 120.8(9) . . ? C7 C8 H8A 119.6 . . ? C9 C8 H8A 119.6 . . ? C8 C9 C4 118.9(8) . . ? C8 C9 C10 120.9(8) . . ? C4 C9 C10 119.9(8) . . ? C01 C10 C9 120.2(8) . . ? C01 C10 C11 120.7(8) . . ? C9 C10 C11 119.2(7) . . ? C20 C11 C12 121.5(7) . . ? C20 C11 C10 120.2(7) . . ? C12 C11 C10 118.1(6) . . ? C13 C12 C11 124.3(8) . . ? C13 C12 C17 116.4(8) . . ? C11 C12 C17 119.2(7) . . ? C14 C13 C12 121.7(9) . . ? C14 C13 H13A 119.2 . . ? C12 C13 H13A 119.2 . . ? C13 C14 C15 122.7(8) . . ? C13 C14 H14A 118.6 . . ? C15 C14 H14A 118.6 . . ? C16 C15 C14 118.2(8) . . ? C16 C15 H15A 120.9 . . ? C14 C15 H15A 120.9 . . ? C15 C16 C17 120.8(9) . . ? C15 C16 H16A 119.6 . . ? C17 C16 H16A 119.6 . . ? C16 C17 C18 121.3(8) . . ? C16 C17 C12 119.9(8) . . ? C18 C17 C12 118.7(8) . . ? C19 C18 C17 119.9(8) . . ? C19 C18 H18A 120.1 . . ? C17 C18 H18A 120.1 . . ? C18 C19 C20 123.3(7) . . ? C18 C19 H19A 118.3 . . ? C20 C19 H19A 118.3 . . ? C11 C20 C19 117.0(7) . . ? C11 C20 P12 123.7(6) . . ? C19 C20 P12 118.6(5) . . ? C22 C21 C26 116.0(8) . . ? C22 C21 P11 118.4(6) . . ? C26 C21 P11 125.4(7) . . ? C21 C22 C23 121.5(8) . . ? C21 C22 H22A 119.2 . . ? C23 C22 H22A 119.2 . . ? C22 C23 C24 120.4(9) . . ? C22 C23 H23A 119.8 . . ? C24 C23 H23A 119.8 . . ? C25 C24 C23 118.7(9) . . ? C25 C24 H24A 120.6 . . ? C23 C24 H24A 120.6 . . ? C24 C25 C26 121.2(9) . . ? C24 C25 H25A 119.4 . . ? C26 C25 H25A 119.4 . . ? C25 C26 C21 122.1(9) . . ? C25 C26 H26A 119.0 . . ? C21 C26 H26A 119.0 . . ? C28 C27 C32 118.7(8) . . ? C28 C27 P11 117.4(6) . . ? C32 C27 P11 123.8(6) . . ? C27 C28 C29 118.5(8) . . ? C27 C28 H28A 120.7 . . ? C29 C28 H28A 120.7 . . ? C30 C29 C28 122.2(9) . . ? C30 C29 H29A 118.9 . . ? C28 C29 H29A 118.9 . . ? C29 C30 C31 119.2(9) . . ? C29 C30 H30A 120.4 . . ? C31 C30 H30A 120.4 . . ? C32 C31 C30 118.3(9) . . ? C32 C31 H31A 120.9 . . ? C30 C31 H31A 120.9 . . ? C31 C32 C27 123.0(8) . . ? C31 C32 H32A 118.5 . . ? C27 C32 H32A 118.5 . . ? C34 C33 C38 117.6(8) . . ? C34 C33 P12 117.2(6) . . ? C38 C33 P12 125.1(6) . . ? C33 C34 C35 121.2(8) . . ? C33 C34 H34A 119.4 . . ? C35 C34 H34A 119.4 . . ? C36 C35 C34 119.7(9) . . ? C36 C35 H35A 120.2 . . ? C34 C35 H35A 120.2 . . ? C35 C36 C37 120.9(9) . . ? C35 C36 H36A 119.5 . . ? C37 C36 H36A 119.5 . . ? C38 C37 C36 118.6(9) . . ? C38 C37 H37A 120.7 . . ? C36 C37 H37A 120.7 . . ? C37 C38 C33 121.9(9) . . ? C37 C38 H38A 119.0 . . ? C33 C38 H38A 119.0 . . ? C44 C39 C40 117.5(9) . . ? C44 C39 P12 117.6(7) . . ? C40 C39 P12 124.3(8) . . ? C41 C40 C39 122.2(11) . . ? C41 C40 H40A 118.9 . . ? C39 C40 H40A 118.9 . . ? C40 C41 C42 118.1(11) . . ? C40 C41 H41A 120.9 . . ? C42 C41 H41A 120.9 . . ? C43 C42 C41 122.9(10) . . ? C43 C42 H42A 118.6 . . ? C41 C42 H42A 118.6 . . ? C42 C43 C44 117.4(11) . . ? C42 C43 H43A 121.3 . . ? C44 C43 H43A 121.3 . . ? C39 C44 C43 121.7(10) . . ? C39 C44 H44A 119.1 . . ? C43 C44 H44A 119.1 . . ? C54 C45 C46 118.5(7) . . ? C54 C45 P21 123.4(5) . . ? C46 C45 P21 116.6(5) . . ? C47 C46 C45 121.1(7) . . ? C47 C46 H46A 119.5 . . ? C45 C46 H46A 119.5 . . ? C46 C47 C48 120.4(8) . . ? C46 C47 H47A 119.8 . . ? C48 C47 H47A 119.8 . . ? C53 C48 C49 121.4(8) . . ? C53 C48 C47 119.8(8) . . ? C49 C48 C47 118.8(8) . . ? C50 C49 C48 117.6(9) . . ? C50 C49 H49A 121.2 . . ? C48 C49 H49A 121.2 . . ? C51 C50 C49 120.2(9) . . ? C51 C50 H50A 119.9 . . ? C49 C50 H50A 119.9 . . ? C52 C51 C50 121.5(9) . . ? C52 C51 H51A 119.3 . . ? C50 C51 H51A 119.3 . . ? C51 C52 C53 121.3(9) . . ? C51 C52 H52A 119.4 . . ? C53 C52 H52A 119.4 . . ? C48 C53 C52 118.1(8) . . ? C48 C53 C54 119.3(7) . . ? C52 C53 C54 122.6(8) . . ? C45 C54 C53 120.8(7) . . ? C45 C54 C55 118.4(7) . . ? C53 C54 C55 120.8(7) . . ? C64 C55 C56 122.2(8) . . ? C64 C55 C54 119.1(7) . . ? C56 C55 C54 118.7(7) . . ? C57 C56 C55 122.4(8) . . ? C57 C56 C61 118.5(9) . . ? C55 C56 C61 118.7(8) . . ? C58 C57 C56 120.5(10) . . ? C58 C57 H57A 119.8 . . ? C56 C57 H57A 119.8 . . ? C57 C58 C59 123.2(10) . . ? C57 C58 H58A 118.4 . . ? C59 C58 H58A 118.4 . . ? C60 C59 C58 117.6(9) . . ? C60 C59 H59A 121.2 . . ? C58 C59 H59A 121.2 . . ? C59 C60 C61 120.1(10) . . ? C59 C60 H60A 119.9 . . ? C61 C60 H60A 119.9 . . ? C62 C61 C60 120.7(9) . . ? C62 C61 C56 119.2(9) . . ? C60 C61 C56 120.1(9) . . ? C63 C62 C61 121.6(8) . . ? C63 C62 H62A 119.2 . . ? C61 C62 H62A 119.2 . . ? C62 C63 C64 119.4(8) . . ? C62 C63 H63A 120.3 . . ? C64 C63 H63A 120.3 . . ? C55 C64 C63 118.8(8) . . ? C55 C64 P22 122.5(6) . . ? C63 C64 P22 117.7(6) . . ? C70 C65 C66 117.2(8) . . ? C70 C65 P21 124.6(7) . . ? C66 C65 P21 118.2(7) . . ? C65 C66 C67 120.4(10) . . ? C65 C66 H66A 119.8 . . ? C67 C66 H66A 119.8 . . ? C68 C67 C66 118.2(10) . . ? C68 C67 H67A 120.9 . . ? C66 C67 H67A 120.9 . . ? C69 C68 C67 122.2(11) . . ? C69 C68 H68A 118.9 . . ? C67 C68 H68A 118.9 . . ? C68 C69 C70 120.3(11) . . ? C68 C69 H69A 119.9 . . ? C70 C69 H69A 119.9 . . ? C65 C70 C69 121.4(11) . . ? C65 C70 H70A 119.3 . . ? C69 C70 H70A 119.3 . . ? C76 C71 C72 114.9(8) . . ? C76 C71 P21 125.1(7) . . ? C72 C71 P21 119.9(6) . . ? C73 C72 C71 123.0(9) . . ? C73 C72 H72A 118.5 . . ? C71 C72 H72A 118.5 . . ? C74 C73 C72 120.4(10) . . ? C74 C73 H73A 119.8 . . ? C72 C73 H73A 119.8 . . ? C73 C74 C75 118.3(9) . . ? C73 C74 H74A 120.8 . . ? C75 C74 H74A 120.8 . . ? C76 C75 C74 120.9(9) . . ? C76 C75 H75A 119.5 . . ? C74 C75 H75A 119.5 . . ? C75 C76 C71 122.5(9) . . ? C75 C76 H76A 118.8 . . ? C71 C76 H76A 118.8 . . ? C78 C77 C82 114.8(9) . . ? C78 C77 P22 123.4(7) . . ? C82 C77 P22 121.8(7) . . ? C77 C78 C79 121.6(10) . . ? C77 C78 H78A 119.2 . . ? C79 C78 H78A 119.2 . . ? C80 C79 C78 120.7(10) . . ? C80 C79 H79A 119.7 . . ? C78 C79 H79A 119.7 . . ? C79 C80 C81 119.9(10) . . ? C79 C80 H80A 120.0 . . ? C81 C80 H80A 120.0 . . ? C82 C81 C80 118.9(10) . . ? C82 C81 H81A 120.5 . . ? C80 C81 H81A 120.5 . . ? C81 C82 C77 124.1(9) . . ? C81 C82 H82A 118.0 . . ? C77 C82 H82A 118.0 . . ? C88 C83 C84 118.6(8) . . ? C88 C83 P22 119.2(7) . . ? C84 C83 P22 122.3(7) . . ? C85 C84 C83 119.0(10) . . ? C85 C84 H84A 120.5 . . ? C83 C84 H84A 120.5 . . ? C86 C85 C84 121.7(11) . . ? C86 C85 H85A 119.2 . . ? C84 C85 H85A 119.2 . . ? C85 C86 C87 120.4(11) . . ? C85 C86 H86A 119.8 . . ? C87 C86 H86A 119.8 . . ? C88 C87 C86 119.2(11) . . ? C88 C87 H87A 120.4 . . ? C86 C87 H87A 120.4 . . ? C87 C88 C83 121.0(9) . . ? C87 C88 H88A 119.5 . . ? C83 C88 H88A 119.5 . . ? C98 C89 C90 117.4(7) . . ? C98 C89 P31 121.3(6) . . ? C90 C89 P31 121.0(6) . . ? C91 C90 C89 123.3(8) . . ? C91 C90 H90A 118.3 . . ? C89 C90 H90A 118.3 . . ? C90 C91 C92 120.5(9) . . ? C90 C91 H91A 119.8 . . ? C92 C91 H91A 119.8 . . ? C97 C92 C93 119.2(9) . . ? C97 C92 C91 117.4(8) . . ? C93 C92 C91 123.5(9) . . ? C94 C93 C92 120.2(10) . . ? C94 C93 H93A 119.9 . . ? C92 C93 H93A 119.9 . . ? C93 C94 C95 122.0(12) . . ? C93 C94 H94A 119.0 . . ? C95 C94 H94A 119.0 . . ? C94 C95 C96 119.8(11) . . ? C94 C95 H95A 120.1 . . ? C96 C95 H95A 120.1 . . ? C95 C96 C97 122.5(10) . . ? C95 C96 H96A 118.7 . . ? C97 C96 H96A 118.7 . . ? C96 C97 C92 116.2(8) . . ? C96 C97 C98 123.7(8) . . ? C92 C97 C98 120.1(8) . . ? C89 C98 C97 121.2(7) . . ? C89 C98 C99 120.4(7) . . ? C97 C98 C99 118.3(7) . . ? C108 C99 C100 119.8(7) . . ? C108 C99 C98 122.1(7) . . ? C100 C99 C98 118.1(6) . . ? C101 C100 C105 119.9(8) . . ? C101 C100 C99 121.6(8) . . ? C105 C100 C99 118.4(7) . . ? C102 C101 C100 119.6(9) . . ? C102 C101 H10A 120.2 . . ? C100 C101 H10A 120.2 . . ? C101 C102 C103 121.7(9) . . ? C101 C102 H10B 119.1 . . ? C103 C102 H10B 119.1 . . ? C104 C103 C102 120.4(9) . . ? C104 C103 H10C 119.8 . . ? C102 C103 H10C 119.8 . . ? C103 C104 C105 120.1(9) . . ? C103 C104 H10D 120.0 . . ? C105 C104 H10D 120.0 . . ? C106 C105 C100 120.3(8) . . ? C106 C105 C104 121.4(9) . . ? C100 C105 C104 118.3(8) . . ? C107 C106 C105 119.8(8) . . ? C107 C106 H10E 120.1 . . ? C105 C106 H10E 120.1 . . ? C106 C107 C108 122.5(8) . . ? C106 C107 H10F 118.7 . . ? C108 C107 H10F 118.7 . . ? C99 C108 C107 119.1(7) . . ? C99 C108 P32 120.7(6) . . ? C107 C108 P32 119.0(6) . . ? C114 C109 C110 117.2(9) . . ? C114 C109 P31 126.2(8) . . ? C110 C109 P31 116.5(7) . . ? C111 C110 C109 120.8(9) . . ? C111 C110 H11A 119.6 . . ? C109 C110 H11A 119.6 . . ? C110 C111 C112 118.5(11) . . ? C110 C111 H11B 120.8 . . ? C112 C111 H11B 120.8 . . ? C113 C112 C111 121.2(11) . . ? C113 C112 H11D 119.4 . . ? C111 C112 H11D 119.4 . . ? C114 C113 C112 116.0(11) . . ? C114 C113 H11E 122.0 . . ? C112 C113 H11E 122.0 . . ? C109 C114 C113 126.2(11) . . ? C109 C114 H11F 116.9 . . ? C113 C114 H11F 116.9 . . ? C120 C115 C116 118.8(8) . . ? C120 C115 P31 122.9(7) . . ? C116 C115 P31 118.2(6) . . ? C115 C116 C117 120.5(8) . . ? C115 C116 H11G 119.8 . . ? C117 C116 H11G 119.8 . . ? C118 C117 C116 118.6(10) . . ? C118 C117 H11H 120.7 . . ? C116 C117 H11H 120.7 . . ? C117 C118 C119 121.0(9) . . ? C117 C118 H11I 119.5 . . ? C119 C118 H11I 119.5 . . ? C120 C119 C118 120.5(9) . . ? C120 C119 H11J 119.7 . . ? C118 C119 H11J 119.7 . . ? C119 C120 C115 120.3(10) . . ? C119 C120 H12A 119.8 . . ? C115 C120 H12A 119.8 . . ? C126 C121 C122 118.1(8) . . ? C126 C121 P32 118.2(7) . . ? C122 C121 P32 123.7(7) . . ? C123 C122 C121 119.6(9) . . ? C123 C122 H12B 120.2 . . ? C121 C122 H12B 120.2 . . ? C124 C123 C122 120.9(9) . . ? C124 C123 H12C 119.5 . . ? C122 C123 H12C 119.5 . . ? C125 C124 C123 122.1(10) . . ? C125 C124 H12D 119.0 . . ? C123 C124 H12D 119.0 . . ? C124 C125 C126 118.2(10) . . ? C124 C125 H12E 120.9 . . ? C126 C125 H12E 120.9 . . ? C121 C126 C125 121.0(9) . . ? C121 C126 H12F 119.5 . . ? C125 C126 H12F 119.5 . . ? C128 C127 C132 115.6(7) . . ? C128 C127 P32 125.3(6) . . ? C132 C127 P32 118.5(6) . . ? C129 C128 C127 122.3(9) . . ? C129 C128 H12G 118.9 . . ? C127 C128 H12G 118.9 . . ? C128 C129 C130 121.9(9) . . ? C128 C129 H12H 119.0 . . ? C130 C129 H12H 119.0 . . ? C129 C130 C131 117.7(8) . . ? C129 C130 H13B 121.1 . . ? C131 C130 H13B 121.1 . . ? C132 C131 C130 119.7(9) . . ? C132 C131 H13C 120.1 . . ? C130 C131 H13C 120.1 . . ? C131 C132 C127 122.6(8) . . ? C131 C132 H13D 118.7 . . ? C127 C132 H13D 118.7 . . ? Cl21 C200 Cl22 112.0(8) . . ? Cl21 C200 H20A 109.2 . . ? Cl22 C200 H20A 109.2 . . ? Cl21 C200 H20B 109.2 . . ? Cl22 C200 H20B 109.2 . . ? H20A C200 H20B 107.9 . . ? Cl32 C300 Cl31 120.0(10) . . ? Cl32 C300 H30B 107.3 . . ? Cl31 C300 H30B 107.3 . . ? Cl32 C300 H30C 107.3 . . ? Cl31 C300 H30C 107.3 . . ? H30B C300 H30C 106.9 . . ? O2 S1 O1 116.3(9) . . ? O2 S1 O3 114.2(9) . . ? O1 S1 O3 112.7(9) . . ? O2 S1 C1 91.6(6) . . ? O1 S1 C1 120.4(18) . . ? O3 S1 C1 99.1(16) . . ? F3 C1 F1 104.4(10) . . ? F3 C1 F2 104.6(10) . . ? F1 C1 F2 103.7(10) . . ? F3 C1 S1 114.7(10) . . ? F1 C1 S1 114.1(10) . . ? F2 C1 S1 114.1(10) . . ? O2' S1' O3' 120.8(6) . . ? O2' S1' O1' 122.2(6) . . ? O3' S1' O1' 114.8(6) . . ? O2' S1' C1' 94.1(10) . . ? O3' S1' C1' 99.9(11) . . ? O1' S1' C1' 90.6(6) . . ? F2' C1' F1' 102.2(9) . . ? F2' C1' F3' 101.3(9) . . ? F1' C1' F3' 101.3(9) . . ? F2' C1' S1' 112.5(9) . . ? F1' C1' S1' 115.6(12) . . ? F3' C1' S1' 121.4(12) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P12 Rh1 Rh2 P21 -129.91(11) . . . . ? P11 Rh1 Rh2 P21 -3.54(11) . . . . ? Cl1 Rh1 Rh2 P21 57.24(10) . . . . ? Cl2 Rh1 Rh2 P21 172.71(11) . . . . ? Rh3 Rh1 Rh2 P21 115.15(8) . . . . ? P12 Rh1 Rh2 P22 -2.44(11) . . . . ? P11 Rh1 Rh2 P22 123.93(11) . . . . ? Cl1 Rh1 Rh2 P22 -175.29(11) . . . . ? Cl2 Rh1 Rh2 P22 -59.82(10) . . . . ? Rh3 Rh1 Rh2 P22 -117.38(8) . . . . ? P12 Rh1 Rh2 Cl1 172.85(11) . . . . ? P11 Rh1 Rh2 Cl1 -60.77(10) . . . . ? Cl2 Rh1 Rh2 Cl1 115.48(9) . . . . ? Rh3 Rh1 Rh2 Cl1 57.92(7) . . . . ? P12 Rh1 Rh2 Cl2 57.37(10) . . . . ? P11 Rh1 Rh2 Cl2 -176.25(10) . . . . ? Cl1 Rh1 Rh2 Cl2 -115.48(9) . . . . ? Rh3 Rh1 Rh2 Cl2 -57.56(7) . . . . ? P12 Rh1 Rh2 Rh3 114.93(8) . . . . ? P11 Rh1 Rh2 Rh3 -118.69(8) . . . . ? Cl1 Rh1 Rh2 Rh3 -57.92(7) . . . . ? Cl2 Rh1 Rh2 Rh3 57.56(6) . . . . ? P21 Rh2 Rh3 P31 -4.26(11) . . . . ? P22 Rh2 Rh3 P31 -129.30(11) . . . . ? Cl1 Rh2 Rh3 P31 56.92(11) . . . . ? Cl2 Rh2 Rh3 P31 173.18(11) . . . . ? Rh1 Rh2 Rh3 P31 114.95(8) . . . . ? P21 Rh2 Rh3 P32 125.53(11) . . . . ? P22 Rh2 Rh3 P32 0.49(12) . . . . ? Cl1 Rh2 Rh3 P32 -173.30(11) . . . . ? Cl2 Rh2 Rh3 P32 -57.04(10) . . . . ? Rh1 Rh2 Rh3 P32 -115.27(9) . . . . ? P21 Rh2 Rh3 Cl2 -177.43(10) . . . . ? P22 Rh2 Rh3 Cl2 57.53(11) . . . . ? Cl1 Rh2 Rh3 Cl2 -116.26(10) . . . . ? Rh1 Rh2 Rh3 Cl2 -58.23(7) . . . . ? P21 Rh2 Rh3 Cl1 -61.18(10) . . . . ? P22 Rh2 Rh3 Cl1 173.78(11) . . . . ? Cl2 Rh2 Rh3 Cl1 116.26(10) . . . . ? Rh1 Rh2 Rh3 Cl1 58.03(7) . . . . ? P21 Rh2 Rh3 Rh1 -119.20(8) . . . . ? P22 Rh2 Rh3 Rh1 115.76(9) . . . . ? Cl1 Rh2 Rh3 Rh1 -58.03(7) . . . . ? Cl2 Rh2 Rh3 Rh1 58.23(7) . . . . ? P12 Rh1 Rh3 P31 125.60(10) . . . . ? P11 Rh1 Rh3 P31 -1.72(11) . . . . ? Cl1 Rh1 Rh3 P31 -57.19(10) . . . . ? Cl2 Rh1 Rh3 P31 -174.71(11) . . . . ? Rh2 Rh1 Rh3 P31 -115.72(8) . . . . ? P12 Rh1 Rh3 P32 0.64(11) . . . . ? P11 Rh1 Rh3 P32 -126.68(11) . . . . ? Cl1 Rh1 Rh3 P32 177.86(10) . . . . ? Cl2 Rh1 Rh3 P32 60.34(10) . . . . ? Rh2 Rh1 Rh3 P32 119.33(8) . . . . ? P12 Rh1 Rh3 Cl2 -59.69(10) . . . . ? P11 Rh1 Rh3 Cl2 172.99(11) . . . . ? Cl1 Rh1 Rh3 Cl2 117.52(9) . . . . ? Rh2 Rh1 Rh3 Cl2 58.99(7) . . . . ? P12 Rh1 Rh3 Cl1 -177.22(10) . . . . ? P11 Rh1 Rh3 Cl1 55.46(10) . . . . ? Cl2 Rh1 Rh3 Cl1 -117.52(9) . . . . ? Rh2 Rh1 Rh3 Cl1 -58.53(6) . . . . ? P12 Rh1 Rh3 Rh2 -118.69(8) . . . . ? P11 Rh1 Rh3 Rh2 113.99(8) . . . . ? Cl1 Rh1 Rh3 Rh2 58.53(6) . . . . ? Cl2 Rh1 Rh3 Rh2 -58.99(7) . . . . ? P21 Rh2 Cl1 Rh1 -139.10(7) . . . . ? P22 Rh2 Cl1 Rh1 36.0(8) . . . . ? Cl2 Rh2 Cl1 Rh1 43.33(6) . . . . ? Rh3 Rh2 Cl1 Rh1 85.92(7) . . . . ? P21 Rh2 Cl1 Rh3 134.98(8) . . . . ? P22 Rh2 Cl1 Rh3 -49.9(8) . . . . ? Cl2 Rh2 Cl1 Rh3 -42.59(7) . . . . ? Rh1 Rh2 Cl1 Rh3 -85.92(7) . . . . ? P12 Rh1 Cl1 Rh2 -63.8(8) . . . . ? P11 Rh1 Cl1 Rh2 134.89(7) . . . . ? Cl2 Rh1 Cl1 Rh2 -43.40(6) . . . . ? Rh3 Rh1 Cl1 Rh2 -85.06(6) . . . . ? P12 Rh1 Cl1 Rh3 21.2(8) . . . . ? P11 Rh1 Cl1 Rh3 -140.05(7) . . . . ? Cl2 Rh1 Cl1 Rh3 41.65(6) . . . . ? Rh2 Rh1 Cl1 Rh3 85.06(6) . . . . ? P31 Rh3 Cl1 Rh2 -137.84(8) . . . . ? P32 Rh3 Cl1 Rh2 67.0(8) . . . . ? Cl2 Rh3 Cl1 Rh2 42.92(7) . . . . ? Rh1 Rh3 Cl1 Rh2 84.82(6) . . . . ? P31 Rh3 Cl1 Rh1 137.34(7) . . . . ? P32 Rh3 Cl1 Rh1 -17.8(8) . . . . ? Cl2 Rh3 Cl1 Rh1 -41.90(6) . . . . ? Rh2 Rh3 Cl1 Rh1 -84.82(6) . . . . ? P31 Rh3 Cl2 Rh1 35.8(7) . . . . ? P32 Rh3 Cl2 Rh1 -135.96(8) . . . . ? Cl1 Rh3 Cl2 Rh1 41.75(7) . . . . ? Rh2 Rh3 Cl2 Rh1 84.37(6) . . . . ? P31 Rh3 Cl2 Rh2 -48.5(7) . . . . ? P32 Rh3 Cl2 Rh2 139.67(7) . . . . ? Cl1 Rh3 Cl2 Rh2 -42.62(6) . . . . ? Rh1 Rh3 Cl2 Rh2 -84.37(6) . . . . ? P12 Rh1 Cl2 Rh3 135.99(8) . . . . ? P11 Rh1 Cl2 Rh3 -57.1(8) . . . . ? Cl1 Rh1 Cl2 Rh3 -41.85(7) . . . . ? Rh2 Rh1 Cl2 Rh3 -84.98(7) . . . . ? P12 Rh1 Cl2 Rh2 -139.03(8) . . . . ? P11 Rh1 Cl2 Rh2 27.9(8) . . . . ? Cl1 Rh1 Cl2 Rh2 43.13(7) . . . . ? Rh3 Rh1 Cl2 Rh2 84.98(7) . . . . ? P21 Rh2 Cl2 Rh3 19.6(8) . . . . ? P22 Rh2 Cl2 Rh3 -138.01(8) . . . . ? Cl1 Rh2 Cl2 Rh3 42.81(6) . . . . ? Rh1 Rh2 Cl2 Rh3 86.03(6) . . . . ? P21 Rh2 Cl2 Rh1 -66.4(8) . . . . ? P22 Rh2 Cl2 Rh1 135.96(8) . . . . ? Cl1 Rh2 Cl2 Rh1 -43.22(7) . . . . ? Rh3 Rh2 Cl2 Rh1 -86.03(6) . . . . ? P12 Rh1 P11 C21 -151.8(3) . . . . ? Cl1 Rh1 P11 C21 26.2(3) . . . . ? Cl2 Rh1 P11 C21 41.1(9) . . . . ? Rh2 Rh1 P11 C21 66.7(3) . . . . ? Rh3 Rh1 P11 C21 -11.3(3) . . . . ? P12 Rh1 P11 C27 88.9(3) . . . . ? Cl1 Rh1 P11 C27 -93.1(3) . . . . ? Cl2 Rh1 P11 C27 -78.1(8) . . . . ? Rh2 Rh1 P11 C27 -52.6(3) . . . . ? Rh3 Rh1 P11 C27 -130.6(3) . . . . ? P12 Rh1 P11 C01 -33.7(3) . . . . ? Cl1 Rh1 P11 C01 144.4(3) . . . . ? Cl2 Rh1 P11 C01 159.3(7) . . . . ? Rh2 Rh1 P11 C01 -175.2(3) . . . . ? Rh3 Rh1 P11 C01 106.8(3) . . . . ? P11 Rh1 P12 C33 80.5(3) . . . . ? Cl1 Rh1 P12 C33 -80.9(8) . . . . ? Cl2 Rh1 P12 C33 -100.9(3) . . . . ? Rh2 Rh1 P12 C33 -140.0(2) . . . . ? Rh3 Rh1 P12 C33 -61.4(3) . . . . ? P11 Rh1 P12 C20 -43.7(3) . . . . ? Cl1 Rh1 P12 C20 155.0(8) . . . . ? Cl2 Rh1 P12 C20 134.9(3) . . . . ? Rh2 Rh1 P12 C20 95.8(3) . . . . ? Rh3 Rh1 P12 C20 174.4(3) . . . . ? P11 Rh1 P12 C39 -159.1(3) . . . . ? Cl1 Rh1 P12 C39 39.5(9) . . . . ? Cl2 Rh1 P12 C39 19.4(4) . . . . ? Rh2 Rh1 P12 C39 -19.7(4) . . . . ? Rh3 Rh1 P12 C39 58.9(4) . . . . ? P22 Rh2 P21 C71 81.3(3) . . . . ? Cl1 Rh2 P21 C71 -99.2(3) . . . . ? Cl2 Rh2 P21 C71 -76.4(8) . . . . ? Rh1 Rh2 P21 C71 -138.1(3) . . . . ? Rh3 Rh2 P21 C71 -58.4(3) . . . . ? P22 Rh2 P21 C65 -159.4(3) . . . . ? Cl1 Rh2 P21 C65 20.0(3) . . . . ? Cl2 Rh2 P21 C65 42.8(9) . . . . ? Rh1 Rh2 P21 C65 -18.9(3) . . . . ? Rh3 Rh2 P21 C65 60.8(3) . . . . ? P22 Rh2 P21 C45 -41.1(3) . . . . ? Cl1 Rh2 P21 C45 138.3(2) . . . . ? Cl2 Rh2 P21 C45 161.1(7) . . . . ? Rh1 Rh2 P21 C45 99.5(2) . . . . ? Rh3 Rh2 P21 C45 179.1(2) . . . . ? P21 Rh2 P22 C77 86.5(3) . . . . ? Cl1 Rh2 P22 C77 -88.6(8) . . . . ? Cl2 Rh2 P22 C77 -95.8(3) . . . . ? Rh1 Rh2 P22 C77 -55.6(3) . . . . ? Rh3 Rh2 P22 C77 -134.5(3) . . . . ? P21 Rh2 P22 C83 -154.5(3) . . . . ? Cl1 Rh2 P22 C83 30.3(9) . . . . ? Cl2 Rh2 P22 C83 23.1(3) . . . . ? Rh1 Rh2 P22 C83 63.3(3) . . . . ? Rh3 Rh2 P22 C83 -15.6(3) . . . . ? P21 Rh2 P22 C64 -37.4(3) . . . . ? Cl1 Rh2 P22 C64 147.5(8) . . . . ? Cl2 Rh2 P22 C64 140.3(3) . . . . ? Rh1 Rh2 P22 C64 -179.5(3) . . . . ? Rh3 Rh2 P22 C64 101.5(3) . . . . ? P32 Rh3 P31 C115 84.5(3) . . . . ? Cl2 Rh3 P31 C115 -87.4(7) . . . . ? Cl1 Rh3 P31 C115 -93.2(3) . . . . ? Rh2 Rh3 P31 C115 -131.6(3) . . . . ? Rh1 Rh3 P31 C115 -54.9(3) . . . . ? P32 Rh3 P31 C109 -156.7(3) . . . . ? Cl2 Rh3 P31 C109 31.5(8) . . . . ? Cl1 Rh3 P31 C109 25.6(3) . . . . ? Rh2 Rh3 P31 C109 -12.7(4) . . . . ? Rh1 Rh3 P31 C109 63.9(3) . . . . ? P32 Rh3 P31 C89 -40.0(3) . . . . ? Cl2 Rh3 P31 C89 148.1(7) . . . . ? Cl1 Rh3 P31 C89 142.3(3) . . . . ? Rh2 Rh3 P31 C89 103.9(3) . . . . ? Rh1 Rh3 P31 C89 -179.4(3) . . . . ? P31 Rh3 P32 C121 83.0(3) . . . . ? Cl2 Rh3 P32 C121 -98.0(3) . . . . ? Cl1 Rh3 P32 C121 -121.7(8) . . . . ? Rh2 Rh3 P32 C121 -59.2(3) . . . . ? Rh1 Rh3 P32 C121 -138.2(3) . . . . ? P31 Rh3 P32 C127 -155.0(3) . . . . ? Cl2 Rh3 P32 C127 24.0(3) . . . . ? Cl1 Rh3 P32 C127 0.3(9) . . . . ? Rh2 Rh3 P32 C127 62.9(3) . . . . ? Rh1 Rh3 P32 C127 -16.1(3) . . . . ? P31 Rh3 P32 C108 -39.7(3) . . . . ? Cl2 Rh3 P32 C108 139.2(3) . . . . ? Cl1 Rh3 P32 C108 115.5(9) . . . . ? Rh2 Rh3 P32 C108 178.1(3) . . . . ? Rh1 Rh3 P32 C108 99.1(3) . . . . ? C21 P11 C01 C10 -165.7(7) . . . . ? C27 P11 C01 C10 -57.1(7) . . . . ? Rh1 P11 C01 C10 70.5(7) . . . . ? C21 P11 C01 C2 22.7(7) . . . . ? C27 P11 C01 C2 131.3(6) . . . . ? Rh1 P11 C01 C2 -101.1(6) . . . . ? C10 C01 C2 C3 1.5(12) . . . . ? P11 C01 C2 C3 173.5(7) . . . . ? C01 C2 C3 C4 -3.9(15) . . . . ? C2 C3 C4 C5 -175.6(10) . . . . ? C2 C3 C4 C9 4.3(15) . . . . ? C3 C4 C5 C6 178.2(11) . . . . ? C9 C4 C5 C6 -1.7(16) . . . . ? C4 C5 C6 C7 -1.0(18) . . . . ? C5 C6 C7 C8 2.3(17) . . . . ? C6 C7 C8 C9 -0.7(15) . . . . ? C7 C8 C9 C4 -2.0(13) . . . . ? C7 C8 C9 C10 -176.3(8) . . . . ? C3 C4 C9 C8 -176.7(8) . . . . ? C5 C4 C9 C8 3.2(13) . . . . ? C3 C4 C9 C10 -2.4(13) . . . . ? C5 C4 C9 C10 177.5(8) . . . . ? C2 C01 C10 C9 0.2(11) . . . . ? P11 C01 C10 C9 -171.3(6) . . . . ? C2 C01 C10 C11 -179.5(7) . . . . ? P11 C01 C10 C11 9.0(10) . . . . ? C8 C9 C10 C01 174.5(7) . . . . ? C4 C9 C10 C01 0.3(12) . . . . ? C8 C9 C10 C11 -5.7(12) . . . . ? C4 C9 C10 C11 -180.0(7) . . . . ? C01 C10 C11 C20 -68.4(10) . . . . ? C9 C10 C11 C20 111.9(8) . . . . ? C01 C10 C11 C12 107.0(8) . . . . ? C9 C10 C11 C12 -72.7(10) . . . . ? C20 C11 C12 C13 -178.2(7) . . . . ? C10 C11 C12 C13 6.4(12) . . . . ? C20 C11 C12 C17 2.9(11) . . . . ? C10 C11 C12 C17 -172.5(7) . . . . ? C11 C12 C13 C14 -174.6(8) . . . . ? C17 C12 C13 C14 4.3(12) . . . . ? C12 C13 C14 C15 -0.8(14) . . . . ? C13 C14 C15 C16 -0.6(14) . . . . ? C14 C15 C16 C17 -1.7(13) . . . . ? C15 C16 C17 C18 -177.8(8) . . . . ? C15 C16 C17 C12 5.4(13) . . . . ? C13 C12 C17 C16 -6.5(12) . . . . ? C11 C12 C17 C16 172.5(8) . . . . ? C13 C12 C17 C18 176.6(7) . . . . ? C11 C12 C17 C18 -4.4(11) . . . . ? C16 C17 C18 C19 -176.3(8) . . . . ? C12 C17 C18 C19 0.5(12) . . . . ? C17 C18 C19 C20 5.1(13) . . . . ? C12 C11 C20 C19 2.4(11) . . . . ? C10 C11 C20 C19 177.6(7) . . . . ? C12 C11 C20 P12 -168.5(6) . . . . ? C10 C11 C20 P12 6.7(10) . . . . ? C18 C19 C20 C11 -6.6(12) . . . . ? C18 C19 C20 P12 164.8(7) . . . . ? C33 P12 C20 C11 -48.2(7) . . . . ? C39 P12 C20 C11 -157.4(7) . . . . ? Rh1 P12 C20 C11 78.6(6) . . . . ? C33 P12 C20 C19 141.1(6) . . . . ? C39 P12 C20 C19 31.8(7) . . . . ? Rh1 P12 C20 C19 -92.2(6) . . . . ? C27 P11 C21 C22 167.4(7) . . . . ? C01 P11 C21 C22 -84.6(7) . . . . ? Rh1 P11 C21 C22 42.9(7) . . . . ? C27 P11 C21 C26 -17.5(8) . . . . ? C01 P11 C21 C26 90.5(8) . . . . ? Rh1 P11 C21 C26 -142.0(7) . . . . ? C26 C21 C22 C23 -1.0(13) . . . . ? P11 C21 C22 C23 174.5(6) . . . . ? C21 C22 C23 C24 2.9(13) . . . . ? C22 C23 C24 C25 -2.5(14) . . . . ? C23 C24 C25 C26 0.4(16) . . . . ? C24 C25 C26 C21 1.4(16) . . . . ? C22 C21 C26 C25 -1.1(14) . . . . ? P11 C21 C26 C25 -176.3(8) . . . . ? C21 P11 C27 C28 -113.1(7) . . . . ? C01 P11 C27 C28 140.6(6) . . . . ? Rh1 P11 C27 C28 10.5(7) . . . . ? C21 P11 C27 C32 66.8(8) . . . . ? C01 P11 C27 C32 -39.5(8) . . . . ? Rh1 P11 C27 C32 -169.6(6) . . . . ? C32 C27 C28 C29 -1.8(12) . . . . ? P11 C27 C28 C29 178.0(7) . . . . ? C27 C28 C29 C30 1.4(14) . . . . ? C28 C29 C30 C31 -1.5(14) . . . . ? C29 C30 C31 C32 2.1(13) . . . . ? C30 C31 C32 C27 -2.7(14) . . . . ? C28 C27 C32 C31 2.6(13) . . . . ? P11 C27 C32 C31 -177.3(7) . . . . ? C20 P12 C33 C34 141.4(6) . . . . ? C39 P12 C33 C34 -111.9(6) . . . . ? Rh1 P12 C33 C34 14.6(7) . . . . ? C20 P12 C33 C38 -41.1(7) . . . . ? C39 P12 C33 C38 65.6(7) . . . . ? Rh1 P12 C33 C38 -168.0(6) . . . . ? C38 C33 C34 C35 -2.1(13) . . . . ? P12 C33 C34 C35 175.6(7) . . . . ? C33 C34 C35 C36 2.8(16) . . . . ? C34 C35 C36 C37 -1.8(18) . . . . ? C35 C36 C37 C38 0.1(17) . . . . ? C36 C37 C38 C33 0.7(14) . . . . ? C34 C33 C38 C37 0.3(12) . . . . ? P12 C33 C38 C37 -177.1(6) . . . . ? C33 P12 C39 C44 166.5(7) . . . . ? C20 P12 C39 C44 -81.0(8) . . . . ? Rh1 P12 C39 C44 41.5(8) . . . . ? C33 P12 C39 C40 -22.5(9) . . . . ? C20 P12 C39 C40 89.9(8) . . . . ? Rh1 P12 C39 C40 -147.6(7) . . . . ? C44 C39 C40 C41 3.5(14) . . . . ? P12 C39 C40 C41 -167.5(8) . . . . ? C39 C40 C41 C42 -1.7(16) . . . . ? C40 C41 C42 C43 0.8(18) . . . . ? C41 C42 C43 C44 -1.8(16) . . . . ? C40 C39 C44 C43 -4.5(14) . . . . ? P12 C39 C44 C43 167.0(7) . . . . ? C42 C43 C44 C39 3.7(14) . . . . ? C71 P21 C45 C54 -49.0(7) . . . . ? C65 P21 C45 C54 -157.2(7) . . . . ? Rh2 P21 C45 C54 76.6(7) . . . . ? C71 P21 C45 C46 145.4(6) . . . . ? C65 P21 C45 C46 37.2(7) . . . . ? Rh2 P21 C45 C46 -89.0(5) . . . . ? C54 C45 C46 C47 0.2(11) . . . . ? P21 C45 C46 C47 166.6(6) . . . . ? C45 C46 C47 C48 0.7(12) . . . . ? C46 C47 C48 C53 1.0(12) . . . . ? C46 C47 C48 C49 -177.4(8) . . . . ? C53 C48 C49 C50 2.9(12) . . . . ? C47 C48 C49 C50 -178.8(8) . . . . ? C48 C49 C50 C51 -0.9(13) . . . . ? C49 C50 C51 C52 -0.4(15) . . . . ? C50 C51 C52 C53 -0.1(15) . . . . ? C49 C48 C53 C52 -3.4(12) . . . . ? C47 C48 C53 C52 178.3(7) . . . . ? C49 C48 C53 C54 174.7(8) . . . . ? C47 C48 C53 C54 -3.5(11) . . . . ? C51 C52 C53 C48 2.0(13) . . . . ? C51 C52 C53 C54 -176.1(8) . . . . ? C46 C45 C54 C53 -2.9(11) . . . . ? P21 C45 C54 C53 -168.2(6) . . . . ? C46 C45 C54 C55 175.4(7) . . . . ? P21 C45 C54 C55 10.0(10) . . . . ? C48 C53 C54 C45 4.6(11) . . . . ? C52 C53 C54 C45 -177.4(8) . . . . ? C48 C53 C54 C55 -173.6(7) . . . . ? C52 C53 C54 C55 4.4(12) . . . . ? C45 C54 C55 C64 -72.9(9) . . . . ? C53 C54 C55 C64 105.4(9) . . . . ? C45 C54 C55 C56 106.2(8) . . . . ? C53 C54 C55 C56 -75.5(10) . . . . ? C64 C55 C56 C57 175.8(8) . . . . ? C54 C55 C56 C57 -3.3(11) . . . . ? C64 C55 C56 C61 2.6(11) . . . . ? C54 C55 C56 C61 -176.4(7) . . . . ? C55 C56 C57 C58 -171.7(8) . . . . ? C61 C56 C57 C58 1.5(12) . . . . ? C56 C57 C58 C59 -1.8(14) . . . . ? C57 C58 C59 C60 0.2(14) . . . . ? C58 C59 C60 C61 1.6(14) . . . . ? C59 C60 C61 C62 174.4(8) . . . . ? C59 C60 C61 C56 -1.9(14) . . . . ? C57 C56 C61 C62 -176.0(8) . . . . ? C55 C56 C61 C62 -2.6(12) . . . . ? C57 C56 C61 C60 0.3(12) . . . . ? C55 C56 C61 C60 173.8(8) . . . . ? C60 C61 C62 C63 -175.2(8) . . . . ? C56 C61 C62 C63 1.1(13) . . . . ? C61 C62 C63 C64 0.5(12) . . . . ? C56 C55 C64 C63 -1.1(11) . . . . ? C54 C55 C64 C63 178.0(7) . . . . ? C56 C55 C64 P22 -168.9(6) . . . . ? C54 C55 C64 P22 10.1(10) . . . . ? C62 C63 C64 C55 -0.5(11) . . . . ? C62 C63 C64 P22 167.9(6) . . . . ? C77 P22 C64 C55 -54.8(7) . . . . ? C83 P22 C64 C55 -162.7(6) . . . . ? Rh2 P22 C64 C55 74.5(7) . . . . ? C77 P22 C64 C63 137.2(6) . . . . ? C83 P22 C64 C63 29.3(7) . . . . ? Rh2 P22 C64 C63 -93.5(6) . . . . ? C71 P21 C65 C70 -14.8(10) . . . . ? C45 P21 C65 C70 96.6(9) . . . . ? Rh2 P21 C65 C70 -139.3(9) . . . . ? C71 P21 C65 C66 162.4(7) . . . . ? C45 P21 C65 C66 -86.3(8) . . . . ? Rh2 P21 C65 C66 37.8(8) . . . . ? C70 C65 C66 C67 -4.6(15) . . . . ? P21 C65 C66 C67 178.1(8) . . . . ? C65 C66 C67 C68 6.2(16) . . . . ? C66 C67 C68 C69 -4.4(19) . . . . ? C67 C68 C69 C70 1(2) . . . . ? C66 C65 C70 C69 1.2(16) . . . . ? P21 C65 C70 C69 178.4(9) . . . . ? C68 C69 C70 C65 1(2) . . . . ? C65 P21 C71 C76 60.0(8) . . . . ? C45 P21 C71 C76 -47.6(8) . . . . ? Rh2 P21 C71 C76 -173.3(6) . . . . ? C65 P21 C71 C72 -116.2(6) . . . . ? C45 P21 C71 C72 136.1(6) . . . . ? Rh2 P21 C71 C72 10.4(7) . . . . ? C76 C71 C72 C73 -1.0(11) . . . . ? P21 C71 C72 C73 175.6(7) . . . . ? C71 C72 C73 C74 1.1(14) . . . . ? C72 C73 C74 C75 -0.9(14) . . . . ? C73 C74 C75 C76 0.6(14) . . . . ? C74 C75 C76 C71 -0.6(14) . . . . ? C72 C71 C76 C75 0.7(12) . . . . ? P21 C71 C76 C75 -175.7(7) . . . . ? C83 P22 C77 C78 65.3(8) . . . . ? C64 P22 C77 C78 -41.6(8) . . . . ? Rh2 P22 C77 C78 -170.7(6) . . . . ? C83 P22 C77 C82 -113.5(7) . . . . ? C64 P22 C77 C82 139.5(7) . . . . ? Rh2 P22 C77 C82 10.4(8) . . . . ? C82 C77 C78 C79 2.1(12) . . . . ? P22 C77 C78 C79 -176.9(7) . . . . ? C77 C78 C79 C80 -1.1(14) . . . . ? C78 C79 C80 C81 0.7(16) . . . . ? C79 C80 C81 C82 -1.6(16) . . . . ? C80 C81 C82 C77 2.9(15) . . . . ? C78 C77 C82 C81 -3.0(13) . . . . ? P22 C77 C82 C81 175.9(7) . . . . ? C77 P22 C83 C88 168.8(7) . . . . ? C64 P22 C83 C88 -82.0(8) . . . . ? Rh2 P22 C83 C88 42.8(8) . . . . ? C77 P22 C83 C84 -11.0(9) . . . . ? C64 P22 C83 C84 98.3(8) . . . . ? Rh2 P22 C83 C84 -136.9(7) . . . . ? C88 C83 C84 C85 2.1(14) . . . . ? P22 C83 C84 C85 -178.1(7) . . . . ? C83 C84 C85 C86 -3.0(16) . . . . ? C84 C85 C86 C87 4.1(18) . . . . ? C85 C86 C87 C88 -4.3(17) . . . . ? C86 C87 C88 C83 3.5(15) . . . . ? C84 C83 C88 C87 -2.5(14) . . . . ? P22 C83 C88 C87 177.8(7) . . . . ? C115 P31 C89 C98 -50.7(7) . . . . ? C109 P31 C89 C98 -158.6(6) . . . . ? Rh3 P31 C89 C98 76.7(6) . . . . ? C115 P31 C89 C90 136.7(6) . . . . ? C109 P31 C89 C90 28.8(7) . . . . ? Rh3 P31 C89 C90 -95.9(6) . . . . ? C98 C89 C90 C91 -2.6(12) . . . . ? P31 C89 C90 C91 170.3(6) . . . . ? C89 C90 C91 C92 0.1(13) . . . . ? C90 C91 C92 C97 2.8(13) . . . . ? C90 C91 C92 C93 -177.9(8) . . . . ? C97 C92 C93 C94 1.7(14) . . . . ? C91 C92 C93 C94 -177.6(10) . . . . ? C92 C93 C94 C95 -3.5(17) . . . . ? C93 C94 C95 C96 3.2(17) . . . . ? C94 C95 C96 C97 -0.9(15) . . . . ? C95 C96 C97 C92 -0.8(13) . . . . ? C95 C96 C97 C98 -177.8(8) . . . . ? C93 C92 C97 C96 0.4(12) . . . . ? C91 C92 C97 C96 179.7(8) . . . . ? C93 C92 C97 C98 177.5(7) . . . . ? C91 C92 C97 C98 -3.1(12) . . . . ? C90 C89 C98 C97 2.1(10) . . . . ? P31 C89 C98 C97 -170.8(5) . . . . ? C90 C89 C98 C99 179.9(7) . . . . ? P31 C89 C98 C99 7.0(9) . . . . ? C96 C97 C98 C89 177.6(8) . . . . ? C92 C97 C98 C89 0.7(11) . . . . ? C96 C97 C98 C99 -0.2(11) . . . . ? C92 C97 C98 C99 -177.1(7) . . . . ? C89 C98 C99 C108 -71.1(10) . . . . ? C97 C98 C99 C108 106.8(8) . . . . ? C89 C98 C99 C100 106.9(8) . . . . ? C97 C98 C99 C100 -75.3(9) . . . . ? C108 C99 C100 C101 178.4(8) . . . . ? C98 C99 C100 C101 0.4(11) . . . . ? C108 C99 C100 C105 3.0(10) . . . . ? C98 C99 C100 C105 -175.0(7) . . . . ? C105 C100 C101 C102 1.0(13) . . . . ? C99 C100 C101 C102 -174.4(8) . . . . ? C100 C101 C102 C103 -1.0(14) . . . . ? C101 C102 C103 C104 -1.1(14) . . . . ? C102 C103 C104 C105 3.0(13) . . . . ? C101 C100 C105 C106 -179.0(8) . . . . ? C99 C100 C105 C106 -3.5(11) . . . . ? C101 C100 C105 C104 0.9(11) . . . . ? C99 C100 C105 C104 176.4(7) . . . . ? C103 C104 C105 C106 176.9(8) . . . . ? C103 C104 C105 C100 -2.9(12) . . . . ? C100 C105 C106 C107 1.4(12) . . . . ? C104 C105 C106 C107 -178.5(7) . . . . ? C105 C106 C107 C108 1.3(12) . . . . ? C100 C99 C108 C107 -0.5(11) . . . . ? C98 C99 C108 C107 177.4(7) . . . . ? C100 C99 C108 P32 -168.1(5) . . . . ? C98 C99 C108 P32 9.8(10) . . . . ? C106 C107 C108 C99 -1.7(11) . . . . ? C106 C107 C108 P32 166.1(6) . . . . ? C121 P32 C108 C99 -54.0(7) . . . . ? C127 P32 C108 C99 -162.3(6) . . . . ? Rh3 P32 C108 C99 74.5(7) . . . . ? C121 P32 C108 C107 138.4(6) . . . . ? C127 P32 C108 C107 30.1(6) . . . . ? Rh3 P32 C108 C107 -93.1(6) . . . . ? C115 P31 C109 C114 -17.2(11) . . . . ? C89 P31 C109 C114 94.1(10) . . . . ? Rh3 P31 C109 C114 -141.4(9) . . . . ? C115 P31 C109 C110 166.7(8) . . . . ? C89 P31 C109 C110 -82.0(9) . . . . ? Rh3 P31 C109 C110 42.5(9) . . . . ? C114 C109 C110 C111 -3.7(17) . . . . ? P31 C109 C110 C111 172.8(9) . . . . ? C109 C110 C111 C112 4.2(18) . . . . ? C110 C111 C112 C113 -3(2) . . . . ? C111 C112 C113 C114 1(2) . . . . ? C110 C109 C114 C113 2.1(19) . . . . ? P31 C109 C114 C113 -174.0(11) . . . . ? C112 C113 C114 C109 -1(2) . . . . ? C109 P31 C115 C120 58.3(8) . . . . ? C89 P31 C115 C120 -47.8(8) . . . . ? Rh3 P31 C115 C120 -176.2(6) . . . . ? C109 P31 C115 C116 -119.9(7) . . . . ? C89 P31 C115 C116 134.1(6) . . . . ? Rh3 P31 C115 C116 5.6(7) . . . . ? C120 C115 C116 C117 -3.3(12) . . . . ? P31 C115 C116 C117 174.9(6) . . . . ? C115 C116 C117 C118 -0.3(13) . . . . ? C116 C117 C118 C119 2.6(14) . . . . ? C117 C118 C119 C120 -1.3(15) . . . . ? C118 C119 C120 C115 -2.5(14) . . . . ? C116 C115 C120 C119 4.7(13) . . . . ? P31 C115 C120 C119 -173.4(7) . . . . ? C127 P32 C121 C126 -117.9(7) . . . . ? C108 P32 C121 C126 136.8(7) . . . . ? Rh3 P32 C121 C126 9.3(8) . . . . ? C127 P32 C121 C122 62.4(7) . . . . ? C108 P32 C121 C122 -42.9(8) . . . . ? Rh3 P32 C121 C122 -170.4(6) . . . . ? C126 C121 C122 C123 3.3(12) . . . . ? P32 C121 C122 C123 -177.0(6) . . . . ? C121 C122 C123 C124 -1.9(14) . . . . ? C122 C123 C124 C125 -1.6(16) . . . . ? C123 C124 C125 C126 3.6(16) . . . . ? C122 C121 C126 C125 -1.3(13) . . . . ? P32 C121 C126 C125 179.0(7) . . . . ? C124 C125 C126 C121 -2.0(14) . . . . ? C121 P32 C127 C128 -21.3(8) . . . . ? C108 P32 C127 C128 87.4(7) . . . . ? Rh3 P32 C127 C128 -149.5(6) . . . . ? C121 P32 C127 C132 167.8(6) . . . . ? C108 P32 C127 C132 -83.5(7) . . . . ? Rh3 P32 C127 C132 39.6(7) . . . . ? C132 C127 C128 C129 1.2(12) . . . . ? P32 C127 C128 C129 -169.9(7) . . . . ? C127 C128 C129 C130 2.5(15) . . . . ? C128 C129 C130 C131 -4.9(14) . . . . ? C129 C130 C131 C132 3.7(13) . . . . ? C130 C131 C132 C127 0.0(13) . . . . ? C128 C127 C132 C131 -2.4(12) . . . . ? P32 C127 C132 C131 169.4(7) . . . . ? O2 S1 C1 F3 -177.8(16) . . . . ? O1 S1 C1 F3 60.1(18) . . . . ? O3 S1 C1 F3 -63.0(17) . . . . ? O2 S1 C1 F1 61.8(16) . . . . ? O1 S1 C1 F1 -60.2(18) . . . . ? O3 S1 C1 F1 176.6(16) . . . . ? O2 S1 C1 F2 -57.1(16) . . . . ? O1 S1 C1 F2 -179.2(17) . . . . ? O3 S1 C1 F2 57.7(17) . . . . ? O2' S1' C1' F2' 59.4(12) . . . . ? O3' S1' C1' F2' -62.9(12) . . . . ? O1' S1' C1' F2' -178.2(11) . . . . ? O2' S1' C1' F1' -57.4(11) . . . . ? O3' S1' C1' F1' -179.7(10) . . . . ? O1' S1' C1' F1' 64.9(11) . . . . ? O2' S1' C1' F3' 179.4(12) . . . . ? O3' S1' C1' F3' 57.1(12) . . . . ? O1' S1' C1' F3' -58.2(12) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.829 _refine_diff_density_min -0.545 _refine_diff_density_rms 0.071 # Attachment 'ks841 Me Duphos Br_Cl Cluster fertig .cif' data_ks841 _database_code_depnum_ccdc_archive 'CCDC 883477' #TrackingRef 'ks841 Me Duphos Br_Cl Cluster fertig .cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H84 B Br0.80 Cl1.20 F4 P6 Rh3' _chemical_formula_weight 1421.04 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 16.431(3) _cell_length_b 20.348(4) _cell_length_c 21.116(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7060(2) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 23459 _cell_measurement_theta_min 1.36 _cell_measurement_theta_max 26.15 _exptl_crystal_description rod _exptl_crystal_colour red _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2890 _exptl_absorpt_coefficient_mu 1.367 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4930 _exptl_absorpt_correction_T_max 0.7303 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 130 mm ; _diffrn_reflns_number 97567 _diffrn_reflns_av_R_equivalents 0.0521 _diffrn_reflns_av_sigmaI/netI 0.0552 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 25.68 _reflns_number_total 13297 _reflns_number_gt 10994 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.003(9) _refine_ls_number_reflns 13297 _refine_ls_number_parameters 645 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0321 _refine_ls_R_factor_gt 0.0229 _refine_ls_wR_factor_ref 0.0430 _refine_ls_wR_factor_gt 0.0420 _refine_ls_goodness_of_fit_ref 0.769 _refine_ls_restrained_S_all 0.769 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 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 0.077700(15) 0.832847(12) 0.927636(12) 0.02683(6) Uani 1 1 d . . . Rh2 Rh -0.007868(14) 0.918078(12) 0.814220(13) 0.03000(6) Uani 1 1 d . . . Rh3 Rh 0.189381(14) 0.906641(12) 0.824413(13) 0.02663(6) Uani 1 1 d . . . P11 P 0.09223(6) 0.84523(4) 1.02921(4) 0.0320(2) Uani 1 1 d . A . P12 P 0.05210(5) 0.73076(4) 0.94972(5) 0.0316(2) Uani 1 1 d . A . P21 P -0.09738(5) 0.99499(4) 0.82896(5) 0.0356(2) Uani 1 1 d . A . P22 P -0.07802(6) 0.89345(4) 0.73055(5) 0.0367(2) Uani 1 1 d . A . P31 P 0.27462(5) 0.98810(4) 0.83118(5) 0.0310(2) Uani 1 1 d . A . P32 P 0.28119(5) 0.85986(4) 0.76537(5) 0.0304(2) Uani 1 1 d . A . Br1 Br 0.0864(4) 0.9550(4) 0.9025(4) 0.0287(4) Uani 0.40 1 d P A 1 Cl1 Cl 0.0877(6) 0.9500(6) 0.8985(6) 0.0287(4) Uani 0.60 1 d P A 2 Br2 Br 0.0826(4) 0.8161(4) 0.8070(4) 0.0281(8) Uani 0.40 1 d P A 3 Cl2 Cl 0.0838(6) 0.8219(6) 0.8120(6) 0.0258(13) Uani 0.60 1 d P A 4 C1 C 0.0730(2) 0.76918(16) 1.07202(17) 0.0380(8) Uani 1 1 d . . . C2 C 0.0776(3) 0.76139(19) 1.13797(18) 0.0509(10) Uani 1 1 d . A . H2A H 0.0915 0.7969 1.1635 0.061 Uiso 1 1 calc R . . C3 C 0.0616(2) 0.7018(2) 1.1644(2) 0.0565(12) Uani 1 1 d . . . H3A H 0.0645 0.6972 1.2082 0.068 Uiso 1 1 calc R A . C4 C 0.0416(3) 0.6489(2) 1.1283(2) 0.0568(12) Uani 1 1 d . A . H4A H 0.0302 0.6087 1.1474 0.068 Uiso 1 1 calc R . . C5 C 0.0380(2) 0.65499(19) 1.06299(19) 0.0467(10) Uani 1 1 d . . . H5A H 0.0252 0.6187 1.0381 0.056 Uiso 1 1 calc R A . C6 C 0.05374(19) 0.71558(17) 1.03459(17) 0.0343(8) Uani 1 1 d . A . C7 C 0.0372(2) 0.9126(2) 1.06910(19) 0.0499(10) Uani 1 1 d . . . H7A H 0.0246 0.9447 1.0360 0.060 Uiso 1 1 calc R A . C8 C 0.1005(3) 0.9458(2) 1.1124(2) 0.0655(13) Uani 1 1 d . A . H8A H 0.0849 0.9909 1.1207 0.079 Uiso 1 1 calc R . . H8B H 0.1040 0.9227 1.1525 0.079 Uiso 1 1 calc R . . C9 C 0.1818(3) 0.9437(2) 1.0787(2) 0.0626(12) Uani 1 1 d . . . H9A H 0.2252 0.9572 1.1070 0.075 Uiso 1 1 calc R A . H9B H 0.1814 0.9728 1.0422 0.075 Uiso 1 1 calc R . . C10 C 0.1937(2) 0.87261(19) 1.05791(18) 0.0450(9) Uani 1 1 d . A . H10A H 0.2071 0.8467 1.0956 0.054 Uiso 1 1 calc R . . C11 C -0.0431(2) 0.8946(3) 1.0987(2) 0.0726(14) Uani 1 1 d . A . H11A H -0.0671 0.9329 1.1176 0.109 Uiso 1 1 calc R . . H11B H -0.0346 0.8618 1.1307 0.109 Uiso 1 1 calc R . . H11C H -0.0789 0.8775 1.0668 0.109 Uiso 1 1 calc R . . C12 C 0.2619(2) 0.8630(2) 1.01001(19) 0.0489(11) Uani 1 1 d . . . H12A H 0.3124 0.8776 1.0280 0.073 Uiso 1 1 calc R A . H12B H 0.2503 0.8881 0.9726 0.073 Uiso 1 1 calc R . . H12C H 0.2659 0.8173 0.9992 0.073 Uiso 1 1 calc R . . C13 C 0.1147(2) 0.66567(18) 0.91184(17) 0.0426(9) Uani 1 1 d . . . H13A H 0.1363 0.6851 0.8728 0.051 Uiso 1 1 calc R A . C14 C 0.0552(3) 0.6128(2) 0.8910(2) 0.0601(12) Uani 1 1 d . A . H14A H 0.0775 0.5880 0.8559 0.072 Uiso 1 1 calc R . . H14B H 0.0443 0.5827 0.9257 0.072 Uiso 1 1 calc R . . C15 C -0.0226(3) 0.6474(2) 0.8711(2) 0.0642(13) Uani 1 1 d . . . H15A H -0.0140 0.6709 0.8316 0.077 Uiso 1 1 calc R A . H15B H -0.0658 0.6156 0.8647 0.077 Uiso 1 1 calc R . . C16 C -0.0457(2) 0.69493(19) 0.9229(2) 0.0475(10) Uani 1 1 d . A . H16A H -0.0679 0.6692 0.9581 0.057 Uiso 1 1 calc R . . C17 C 0.1876(2) 0.64274(19) 0.9492(2) 0.0533(11) Uani 1 1 d . A . H17A H 0.2161 0.6096 0.9256 0.080 Uiso 1 1 calc R . . H17B H 0.1699 0.6248 0.9889 0.080 Uiso 1 1 calc R . . H17C H 0.2233 0.6793 0.9568 0.080 Uiso 1 1 calc R . . C18 C -0.1096(2) 0.7452(2) 0.9040(2) 0.0616(13) Uani 1 1 d . . . H18A H -0.1584 0.7230 0.8911 0.092 Uiso 1 1 calc R A . H18B H -0.0894 0.7713 0.8694 0.092 Uiso 1 1 calc R . . H18C H -0.1213 0.7732 0.9394 0.092 Uiso 1 1 calc R . . C21 C -0.1702(2) 0.99926(17) 0.76412(18) 0.0377(9) Uani 1 1 d . . . C22 C -0.2321(2) 1.04572(19) 0.7575(2) 0.0462(10) Uani 1 1 d . A . H22A H -0.2388 1.0782 0.7880 0.055 Uiso 1 1 calc R . . C23 C -0.2835(2) 1.0438(2) 0.7058(2) 0.0513(11) Uani 1 1 d . . . H23A H -0.3245 1.0751 0.7018 0.062 Uiso 1 1 calc R A . C24 C -0.2748(2) 0.9964(2) 0.6604(2) 0.0522(11) Uani 1 1 d . A . H24A H -0.3095 0.9954 0.6256 0.063 Uiso 1 1 calc R . . C25 C -0.2143(2) 0.95001(19) 0.6664(2) 0.0491(11) Uani 1 1 d . . . H25A H -0.2085 0.9175 0.6358 0.059 Uiso 1 1 calc R A . C26 C -0.1621(2) 0.95152(18) 0.71772(18) 0.0377(9) Uani 1 1 d . A . C27 C -0.1617(3) 0.9902(2) 0.9011(2) 0.0566(12) Uani 1 1 d . . . H27A H -0.2178 1.0002 0.8886 0.068 Uiso 1 1 calc R A . C28 C -0.1318(3) 1.0465(3) 0.9421(2) 0.0734(15) Uani 1 1 d . A . H28A H -0.1728 1.0581 0.9732 0.088 Uiso 1 1 calc R . . H28B H -0.0825 1.0339 0.9643 0.088 Uiso 1 1 calc R . . C29 C -0.1151(3) 1.1044(2) 0.8990(2) 0.0719(15) Uani 1 1 d . . . H29A H -0.0877 1.1391 0.9221 0.086 Uiso 1 1 calc R A . H29B H -0.1656 1.1217 0.8821 0.086 Uiso 1 1 calc R . . C30 C -0.0611(2) 1.07939(18) 0.84550(19) 0.0456(10) Uani 1 1 d . A . H30A H -0.0065 1.0746 0.8637 0.055 Uiso 1 1 calc R . . C31 C -0.1620(3) 0.9237(2) 0.9326(2) 0.0789(15) Uani 1 1 d . A . H31A H -0.1963 0.9251 0.9694 0.118 Uiso 1 1 calc R . . H31B H -0.1076 0.9124 0.9451 0.118 Uiso 1 1 calc R . . H31C H -0.1823 0.8914 0.9035 0.118 Uiso 1 1 calc R . . C32 C -0.0517(2) 1.12448(19) 0.7888(2) 0.0637(13) Uani 1 1 d . . . H32A H -0.0321 1.1666 0.8027 0.096 Uiso 1 1 calc R A . H32B H -0.1034 1.1298 0.7683 0.096 Uiso 1 1 calc R . . H32C H -0.0135 1.1057 0.7596 0.096 Uiso 1 1 calc R . . C33 C -0.1190(2) 0.80812(18) 0.7244(2) 0.0471(10) Uani 1 1 d . . . H33A H -0.0865 0.7812 0.7534 0.056 Uiso 1 1 calc R A . C34 C -0.0969(3) 0.7856(2) 0.6574(2) 0.0665(13) Uani 1 1 d . A . H34A H -0.0922 0.7381 0.6561 0.080 Uiso 1 1 calc R . . H34B H -0.1391 0.7989 0.6279 0.080 Uiso 1 1 calc R . . C35 C -0.0169(3) 0.8169(2) 0.6395(2) 0.0616(12) Uani 1 1 d . . . H35A H -0.0053 0.8097 0.5950 0.074 Uiso 1 1 calc R A . H35B H 0.0271 0.7983 0.6644 0.074 Uiso 1 1 calc R . . C36 C -0.0257(2) 0.8907(2) 0.65323(19) 0.0495(11) Uani 1 1 d . A . H36A H -0.0636 0.9084 0.6218 0.059 Uiso 1 1 calc R . . C37 C -0.2069(3) 0.7992(2) 0.7440(2) 0.0658(13) Uani 1 1 d . A . H37A H -0.2219 0.7538 0.7395 0.099 Uiso 1 1 calc R . . H37B H -0.2412 0.8258 0.7177 0.099 Uiso 1 1 calc R . . H37C H -0.2133 0.8122 0.7875 0.099 Uiso 1 1 calc R . . C38 C 0.0518(2) 0.9311(2) 0.6487(2) 0.0619(13) Uani 1 1 d . . . H38A H 0.0739 0.9275 0.6067 0.093 Uiso 1 1 calc R A . H38B H 0.0908 0.9151 0.6788 0.093 Uiso 1 1 calc R . . H38C H 0.0397 0.9763 0.6576 0.093 Uiso 1 1 calc R . . C41 C 0.36833(19) 0.97090(17) 0.78857(17) 0.0327(8) Uani 1 1 d . . . C42 C 0.4352(2) 1.01270(18) 0.78584(18) 0.0408(9) Uani 1 1 d . A . H42A H 0.4331 1.0532 0.8063 0.049 Uiso 1 1 calc R . . C43 C 0.5044(2) 0.9951(2) 0.75341(18) 0.0445(10) Uani 1 1 d . . . H43A H 0.5493 1.0229 0.7527 0.053 Uiso 1 1 calc R A . C44 C 0.5066(2) 0.93573(19) 0.72183(17) 0.0430(10) Uani 1 1 d . A . H44A H 0.5530 0.9240 0.6993 0.052 Uiso 1 1 calc R . . C45 C 0.44121(19) 0.89386(18) 0.72320(17) 0.0376(9) Uani 1 1 d . . . H45A H 0.4434 0.8540 0.7017 0.045 Uiso 1 1 calc R A . C46 C 0.37147(18) 0.91108(17) 0.75694(16) 0.0314(8) Uani 1 1 d . A . C47 C 0.2425(2) 1.07057(17) 0.80309(19) 0.0451(10) Uani 1 1 d . . . H47A H 0.2897 1.0916 0.7833 0.054 Uiso 1 1 calc R A . C48 C 0.2236(3) 1.1074(2) 0.8636(2) 0.0626(13) Uani 1 1 d . A . H48A H 0.2216 1.1543 0.8555 0.075 Uiso 1 1 calc R . . H48B H 0.1712 1.0937 0.8802 0.075 Uiso 1 1 calc R . . C49 C 0.2903(3) 1.0919(2) 0.9107(2) 0.0601(12) Uani 1 1 d . . . H49A H 0.2758 1.1082 0.9523 0.072 Uiso 1 1 calc R A . H49B H 0.3409 1.1126 0.8978 0.072 Uiso 1 1 calc R . . C50 C 0.3004(2) 1.01713(18) 0.91229(18) 0.0424(9) Uani 1 1 d . A . H50A H 0.2577 1.0003 0.9403 0.051 Uiso 1 1 calc R . . C51 C 0.1742(2) 1.0691(2) 0.7545(2) 0.0600(12) Uani 1 1 d . A . H51A H 0.1611 1.1132 0.7419 0.090 Uiso 1 1 calc R . . H51B H 0.1270 1.0487 0.7727 0.090 Uiso 1 1 calc R . . H51C H 0.1914 1.0444 0.7181 0.090 Uiso 1 1 calc R . . C52 C 0.3810(2) 0.9928(2) 0.9394(2) 0.0591(12) Uani 1 1 d . . . H52A H 0.3883 1.0102 0.9812 0.089 Uiso 1 1 calc R A . H52B H 0.4249 1.0072 0.9127 0.089 Uiso 1 1 calc R . . H52C H 0.3806 0.9456 0.9411 0.089 Uiso 1 1 calc R . . C53 C 0.2475(2) 0.83241(18) 0.68598(18) 0.0429(9) Uani 1 1 d . . . H53A H 0.1881 0.8287 0.6880 0.052 Uiso 1 1 calc R A . C54 C 0.2802(3) 0.7624(2) 0.6783(2) 0.0621(12) Uani 1 1 d . A . H54A H 0.2461 0.7376 0.6494 0.075 Uiso 1 1 calc R . . H54B H 0.3352 0.7632 0.6617 0.075 Uiso 1 1 calc R . . C55 C 0.2790(3) 0.73135(19) 0.7434(2) 0.0627(13) Uani 1 1 d . . . H55A H 0.3069 0.6893 0.7426 0.075 Uiso 1 1 calc R A . H55B H 0.2234 0.7242 0.7572 0.075 Uiso 1 1 calc R . . C56 C 0.3219(2) 0.77832(17) 0.78785(19) 0.0419(9) Uani 1 1 d . A . H56A H 0.3799 0.7778 0.7771 0.050 Uiso 1 1 calc R . . C57 C 0.2661(3) 0.8792(2) 0.63162(19) 0.0617(13) Uani 1 1 d . A . H57A H 0.2462 0.8608 0.5927 0.093 Uiso 1 1 calc R . . H57B H 0.3238 0.8857 0.6287 0.093 Uiso 1 1 calc R . . H57C H 0.2398 0.9206 0.6392 0.093 Uiso 1 1 calc R . . C58 C 0.3142(3) 0.7631(2) 0.8591(2) 0.0624(13) Uani 1 1 d . . . H58A H 0.3369 0.7205 0.8677 0.094 Uiso 1 1 calc R A . H58B H 0.2579 0.7635 0.8710 0.094 Uiso 1 1 calc R . . H58C H 0.3431 0.7957 0.8830 0.094 Uiso 1 1 calc R . . B1 B 0.5171(5) 0.6878(3) 0.6914(4) 0.099(3) Uani 1 1 d . . . F1 F 0.5934(2) 0.68097(15) 0.71515(16) 0.1138(11) Uani 1 1 d . . . F2 F 0.5186(2) 0.65606(19) 0.63370(18) 0.1399(16) Uani 1 1 d . . . F3 F 0.4957(2) 0.75001(16) 0.68342(19) 0.1354(14) Uani 1 1 d . . . F4 F 0.4619(3) 0.6588(2) 0.7310(3) 0.170(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02703(12) 0.02639(13) 0.02708(14) 0.00291(12) 0.00338(12) 0.00071(11) Rh2 0.02717(13) 0.02722(13) 0.03562(16) 0.00310(13) -0.00075(12) 0.00191(11) Rh3 0.02480(12) 0.02444(13) 0.03066(15) 0.00199(13) 0.00330(12) -0.00058(10) P11 0.0346(4) 0.0326(5) 0.0287(5) 0.0010(4) 0.0060(4) 0.0005(4) P12 0.0338(5) 0.0294(5) 0.0317(5) 0.0040(4) 0.0015(4) -0.0014(4) P21 0.0338(5) 0.0321(5) 0.0409(6) 0.0028(5) 0.0013(5) 0.0059(4) P22 0.0335(5) 0.0342(5) 0.0424(6) 0.0015(4) -0.0053(5) 0.0023(4) P31 0.0290(4) 0.0264(5) 0.0377(6) 0.0031(4) 0.0020(4) -0.0022(4) P32 0.0291(4) 0.0268(5) 0.0354(5) 0.0020(4) 0.0065(4) 0.0002(4) Br1 0.0291(3) 0.0259(10) 0.0311(9) -0.0002(7) 0.0031(4) 0.0018(5) Cl1 0.0291(3) 0.0259(10) 0.0311(9) -0.0002(7) 0.0031(4) 0.0018(5) Br2 0.0287(12) 0.0275(15) 0.0282(13) -0.0012(10) 0.0002(10) -0.0021(10) Cl2 0.027(2) 0.0218(18) 0.029(3) 0.0027(18) 0.0016(17) 0.0023(15) C1 0.044(2) 0.040(2) 0.030(2) 0.0066(18) 0.0115(18) -0.0002(17) C2 0.067(3) 0.050(2) 0.036(2) 0.0040(19) 0.005(2) -0.007(2) C3 0.078(3) 0.059(3) 0.033(2) 0.014(2) 0.005(2) -0.008(2) C4 0.077(3) 0.051(3) 0.043(3) 0.023(2) 0.014(2) -0.003(2) C5 0.058(2) 0.041(2) 0.041(3) 0.005(2) 0.0029(19) -0.0081(18) C6 0.0346(18) 0.035(2) 0.033(2) 0.0048(17) 0.0053(15) -0.0016(15) C7 0.060(2) 0.045(2) 0.044(2) 0.004(2) 0.017(2) 0.015(2) C8 0.094(4) 0.049(3) 0.054(3) -0.022(2) 0.011(3) -0.004(2) C9 0.074(3) 0.057(3) 0.057(3) -0.012(2) -0.001(3) -0.020(2) C10 0.050(2) 0.052(2) 0.033(2) 0.0093(19) -0.0045(19) -0.0075(19) C11 0.065(3) 0.085(4) 0.068(3) 0.006(3) 0.032(2) 0.026(3) C12 0.035(2) 0.059(3) 0.053(3) 0.012(2) -0.0034(19) 0.0003(18) C13 0.057(2) 0.035(2) 0.036(2) 0.0083(19) 0.0037(17) -0.0004(18) C14 0.085(3) 0.040(2) 0.055(3) -0.001(2) -0.011(2) -0.003(2) C15 0.070(3) 0.053(3) 0.070(3) -0.009(2) -0.022(2) -0.017(2) C16 0.044(2) 0.045(2) 0.053(3) 0.014(2) -0.003(2) -0.0083(17) C17 0.054(2) 0.048(2) 0.058(3) 0.006(2) 0.005(2) 0.016(2) C18 0.038(2) 0.069(3) 0.077(3) 0.026(3) -0.010(2) -0.0092(19) C21 0.035(2) 0.0276(19) 0.050(2) 0.0057(18) 0.0020(17) 0.0002(15) C22 0.037(2) 0.037(2) 0.064(3) 0.005(2) -0.003(2) 0.0031(17) C23 0.034(2) 0.048(2) 0.072(3) 0.011(2) -0.008(2) 0.0028(18) C24 0.040(2) 0.051(3) 0.066(3) 0.007(2) -0.018(2) 0.0004(19) C25 0.042(2) 0.049(2) 0.057(3) 0.000(2) -0.011(2) -0.0022(18) C26 0.0324(19) 0.035(2) 0.046(2) 0.0069(19) -0.0019(17) -0.0021(16) C27 0.048(2) 0.067(3) 0.055(3) 0.015(3) 0.008(2) 0.017(2) C28 0.082(3) 0.091(4) 0.047(3) -0.005(3) 0.008(3) 0.027(3) C29 0.090(4) 0.057(3) 0.069(3) -0.017(3) -0.009(3) 0.022(3) C30 0.047(2) 0.035(2) 0.055(3) 0.000(2) -0.0064(18) 0.0071(17) C31 0.073(3) 0.086(4) 0.078(4) 0.038(3) 0.028(3) 0.015(3) C32 0.058(3) 0.039(2) 0.094(4) 0.007(2) -0.012(2) -0.0056(19) C33 0.053(2) 0.034(2) 0.054(3) -0.003(2) -0.013(2) 0.0015(18) C34 0.067(3) 0.061(3) 0.072(3) -0.016(2) -0.016(3) 0.005(2) C35 0.064(3) 0.068(3) 0.052(3) -0.017(2) -0.002(2) 0.018(2) C36 0.042(2) 0.063(3) 0.044(3) 0.001(2) -0.0074(18) 0.0072(19) C37 0.067(3) 0.048(3) 0.082(4) 0.001(3) -0.008(3) -0.015(2) C38 0.058(3) 0.071(3) 0.057(3) 0.015(2) 0.014(2) 0.007(2) C41 0.0294(18) 0.036(2) 0.033(2) 0.0090(17) -0.0009(15) -0.0043(15) C42 0.037(2) 0.041(2) 0.045(2) 0.0102(18) 0.0000(17) -0.0089(16) C43 0.0319(19) 0.057(3) 0.044(2) 0.018(2) 0.0007(18) -0.0079(19) C44 0.0287(18) 0.061(3) 0.039(2) 0.014(2) 0.0093(17) 0.0030(18) C45 0.0374(19) 0.037(2) 0.039(2) 0.0116(17) 0.0038(16) 0.0039(15) C46 0.0291(16) 0.033(2) 0.032(2) 0.0076(18) 0.0017(14) 0.0034(15) C47 0.041(2) 0.035(2) 0.059(3) 0.013(2) 0.0027(19) -0.0056(16) C48 0.073(3) 0.028(2) 0.086(4) -0.003(2) 0.006(3) 0.007(2) C49 0.083(3) 0.042(2) 0.056(3) -0.013(2) 0.002(2) -0.007(2) C50 0.047(2) 0.039(2) 0.041(2) -0.0035(18) 0.0072(18) -0.0086(17) C51 0.057(3) 0.048(3) 0.075(3) 0.022(2) -0.015(2) 0.004(2) C52 0.050(2) 0.080(3) 0.047(3) 0.003(3) -0.010(2) -0.013(2) C53 0.0389(18) 0.045(2) 0.045(2) -0.007(2) 0.0049(18) -0.0039(17) C54 0.069(3) 0.051(3) 0.066(3) -0.024(3) 0.000(3) -0.003(2) C55 0.061(3) 0.028(2) 0.099(4) -0.007(2) 0.008(3) -0.002(2) C56 0.035(2) 0.036(2) 0.056(3) 0.0115(19) 0.0096(18) 0.0023(16) C57 0.061(3) 0.092(4) 0.032(2) 0.004(2) 0.002(2) -0.011(2) C58 0.060(3) 0.056(3) 0.071(3) 0.030(2) 0.017(3) 0.018(2) B1 0.116(6) 0.076(5) 0.104(6) -0.038(5) -0.043(5) 0.058(4) F1 0.126(3) 0.103(2) 0.112(3) -0.041(2) -0.034(2) 0.051(2) F2 0.171(3) 0.131(3) 0.118(3) -0.056(3) -0.060(3) 0.084(3) F3 0.180(3) 0.091(2) 0.135(3) -0.027(2) -0.016(3) 0.084(2) F4 0.150(4) 0.132(4) 0.228(6) 0.012(4) 0.049(4) 0.062(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P12 2.1703(10) . ? Rh1 P11 2.1728(10) . ? Rh1 Cl2 2.453(13) . ? Rh1 Cl1 2.467(12) . ? Rh1 Br1 2.546(7) . ? Rh1 Br2 2.571(8) . ? Rh2 P22 2.1683(10) . ? Rh2 P21 2.1700(9) . ? Rh2 Cl1 2.460(12) . ? Rh2 Cl2 2.470(11) . ? Rh2 Br1 2.538(8) . ? Rh2 Br2 2.556(7) . ? Rh3 P31 2.1747(9) . ? Rh3 P32 2.1763(9) . ? Rh3 Cl1 2.453(12) . ? Rh3 Cl2 2.460(11) . ? Rh3 Br1 2.559(7) . ? Rh3 Br2 2.571(7) . ? P11 C1 1.820(3) . ? P11 C7 1.845(4) . ? P11 C10 1.859(4) . ? P12 C6 1.819(4) . ? P12 C16 1.853(4) . ? P12 C13 1.858(4) . ? P21 C21 1.821(4) . ? P21 C30 1.851(4) . ? P21 C27 1.857(4) . ? P22 C26 1.838(4) . ? P22 C36 1.846(4) . ? P22 C33 1.867(4) . ? P31 C41 1.817(3) . ? P31 C47 1.857(4) . ? P31 C50 1.861(4) . ? P32 C46 1.822(3) . ? P32 C56 1.851(4) . ? P32 C53 1.852(4) . ? C1 C6 1.384(5) . ? C1 C2 1.404(5) . ? C2 C3 1.360(5) . ? C2 H2A 0.9300 . ? C3 C4 1.360(6) . ? C3 H3A 0.9300 . ? C4 C5 1.386(6) . ? C4 H4A 0.9300 . ? C5 C6 1.395(5) . ? C5 H5A 0.9300 . ? C7 C11 1.506(5) . ? C7 C8 1.540(6) . ? C7 H7A 0.9800 . ? C8 C9 1.514(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.525(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C12 1.522(5) . ? C10 H10A 0.9800 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C17 1.509(5) . ? C13 C14 1.519(5) . ? C13 H13A 0.9800 . ? C14 C15 1.519(6) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.509(6) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C18 1.520(5) . ? C16 H16A 0.9800 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C21 C26 1.386(5) . ? C21 C22 1.395(5) . ? C22 C23 1.381(5) . ? C22 H22A 0.9300 . ? C23 C24 1.368(6) . ? C23 H23A 0.9300 . ? C24 C25 1.376(5) . ? C24 H24A 0.9300 . ? C25 C26 1.381(5) . ? C25 H25A 0.9300 . ? C27 C31 1.508(6) . ? C27 C28 1.518(6) . ? C27 H27A 0.9800 . ? C28 C29 1.514(7) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.523(6) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C32 1.516(5) . ? C30 H30A 0.9800 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C37 1.514(6) . ? C33 C34 1.530(6) . ? C33 H33A 0.9800 . ? C34 C35 1.510(6) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.535(6) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C38 1.518(5) . ? C36 H36A 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C41 C46 1.389(5) . ? C41 C42 1.391(4) . ? C42 C43 1.374(5) . ? C42 H42A 0.9300 . ? C43 C44 1.381(5) . ? C43 H43A 0.9300 . ? C44 C45 1.371(5) . ? C44 H44A 0.9300 . ? C45 C46 1.394(4) . ? C45 H45A 0.9300 . ? C47 C48 1.513(6) . ? C47 C51 1.521(5) . ? C47 H47A 0.9800 . ? C48 C49 1.513(6) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C50 1.531(5) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C52 1.525(5) . ? C50 H50A 0.9800 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C57 1.522(6) . ? C53 C54 1.531(5) . ? C53 H53A 0.9800 . ? C54 C55 1.512(6) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 C56 1.514(6) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 C58 1.541(5) . ? C56 H56A 0.9800 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? B1 F3 1.326(7) . ? B1 F1 1.356(7) . ? B1 F4 1.367(9) . ? B1 F2 1.379(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P12 Rh1 P11 85.42(4) . . ? P12 Rh1 Cl2 97.8(3) . . ? P11 Rh1 Cl2 171.2(2) . . ? P12 Rh1 Cl1 172.4(3) . . ? P11 Rh1 Cl1 97.3(3) . . ? Cl2 Rh1 Cl1 80.6(4) . . ? P12 Rh1 Br1 172.03(15) . . ? P11 Rh1 Br1 94.96(18) . . ? Cl2 Rh1 Br1 83.0(3) . . ? Cl1 Rh1 Br1 2.5(5) . . ? P12 Rh1 Br2 95.30(17) . . ? P11 Rh1 Br2 171.86(15) . . ? Cl2 Rh1 Br2 2.5(4) . . ? Cl1 Rh1 Br2 83.0(3) . . ? Br1 Rh1 Br2 85.5(2) . . ? P22 Rh2 P21 85.60(4) . . ? P22 Rh2 Cl1 171.7(3) . . ? P21 Rh2 Cl1 98.0(3) . . ? P22 Rh2 Cl2 97.2(3) . . ? P21 Rh2 Cl2 170.9(3) . . ? Cl1 Rh2 Cl2 80.4(4) . . ? P22 Rh2 Br1 172.54(17) . . ? P21 Rh2 Br1 95.44(16) . . ? Cl1 Rh2 Br1 2.5(4) . . ? Cl2 Rh2 Br1 82.9(3) . . ? P22 Rh2 Br2 94.18(17) . . ? P21 Rh2 Br2 171.02(17) . . ? Cl1 Rh2 Br2 83.5(3) . . ? Cl2 Rh2 Br2 3.1(5) . . ? Br1 Rh2 Br2 85.9(2) . . ? P31 Rh3 P32 85.68(4) . . ? P31 Rh3 Cl1 97.1(3) . . ? P32 Rh3 Cl1 174.1(3) . . ? P31 Rh3 Cl2 174.5(3) . . ? P32 Rh3 Cl2 97.0(3) . . ? Cl1 Rh3 Cl2 80.7(4) . . ? P31 Rh3 Br1 95.18(16) . . ? P32 Rh3 Br1 174.58(17) . . ? Cl1 Rh3 Br1 1.9(4) . . ? Cl2 Rh3 Br1 82.6(3) . . ? P31 Rh3 Br2 174.40(17) . . ? P32 Rh3 Br2 94.47(17) . . ? Cl1 Rh3 Br2 83.3(3) . . ? Cl2 Rh3 Br2 2.6(5) . . ? Br1 Rh3 Br2 85.2(2) . . ? C1 P11 C7 108.66(17) . . ? C1 P11 C10 104.38(17) . . ? C7 P11 C10 93.89(18) . . ? C1 P11 Rh1 111.88(12) . . ? C7 P11 Rh1 118.88(14) . . ? C10 P11 Rh1 117.06(13) . . ? C6 P12 C16 104.31(17) . . ? C6 P12 C13 107.16(16) . . ? C16 P12 C13 93.90(17) . . ? C6 P12 Rh1 111.81(12) . . ? C16 P12 Rh1 118.62(13) . . ? C13 P12 Rh1 118.85(12) . . ? C21 P21 C30 108.03(16) . . ? C21 P21 C27 104.18(18) . . ? C30 P21 C27 94.4(2) . . ? C21 P21 Rh2 111.85(12) . . ? C30 P21 Rh2 118.54(12) . . ? C27 P21 Rh2 117.76(14) . . ? C26 P22 C36 103.86(18) . . ? C26 P22 C33 108.48(17) . . ? C36 P22 C33 94.50(19) . . ? C26 P22 Rh2 111.78(13) . . ? C36 P22 Rh2 118.67(12) . . ? C33 P22 Rh2 117.59(14) . . ? C41 P31 C47 104.90(17) . . ? C41 P31 C50 108.89(17) . . ? C47 P31 C50 94.13(18) . . ? C41 P31 Rh3 111.49(12) . . ? C47 P31 Rh3 118.98(12) . . ? C50 P31 Rh3 116.69(12) . . ? C46 P32 C56 104.10(16) . . ? C46 P32 C53 109.12(16) . . ? C56 P32 C53 94.01(17) . . ? C46 P32 Rh3 111.72(12) . . ? C56 P32 Rh3 119.72(13) . . ? C53 P32 Rh3 116.32(11) . . ? Rh2 Br1 Rh1 80.2(2) . . ? Rh2 Br1 Rh3 79.4(2) . . ? Rh1 Br1 Rh3 78.2(2) . . ? Rh3 Cl1 Rh2 83.0(4) . . ? Rh3 Cl1 Rh1 81.8(4) . . ? Rh2 Cl1 Rh1 83.3(4) . . ? Rh2 Br2 Rh3 78.9(2) . . ? Rh2 Br2 Rh1 79.4(2) . . ? Rh3 Br2 Rh1 77.6(2) . . ? Rh1 Cl2 Rh3 81.9(4) . . ? Rh1 Cl2 Rh2 83.4(4) . . ? Rh3 Cl2 Rh2 82.7(4) . . ? C6 C1 C2 119.3(3) . . ? C6 C1 P11 115.2(3) . . ? C2 C1 P11 125.4(3) . . ? C3 C2 C1 119.8(4) . . ? C3 C2 H2A 120.1 . . ? C1 C2 H2A 120.1 . . ? C4 C3 C2 121.5(4) . . ? C4 C3 H3A 119.2 . . ? C2 C3 H3A 119.2 . . ? C3 C4 C5 119.8(4) . . ? C3 C4 H4A 120.1 . . ? C5 C4 H4A 120.1 . . ? C4 C5 C6 119.9(4) . . ? C4 C5 H5A 120.0 . . ? C6 C5 H5A 120.0 . . ? C1 C6 C5 119.6(3) . . ? C1 C6 P12 115.6(3) . . ? C5 C6 P12 124.8(3) . . ? C11 C7 C8 116.9(4) . . ? C11 C7 P11 116.0(3) . . ? C8 C7 P11 105.4(3) . . ? C11 C7 H7A 105.9 . . ? C8 C7 H7A 105.9 . . ? P11 C7 H7A 105.9 . . ? C9 C8 C7 107.7(3) . . ? C9 C8 H8A 110.2 . . ? C7 C8 H8A 110.2 . . ? C9 C8 H8B 110.2 . . ? C7 C8 H8B 110.2 . . ? H8A C8 H8B 108.5 . . ? C8 C9 C10 105.9(3) . . ? C8 C9 H9A 110.5 . . ? C10 C9 H9A 110.5 . . ? C8 C9 H9B 110.5 . . ? C10 C9 H9B 110.5 . . ? H9A C9 H9B 108.7 . . ? C12 C10 C9 114.0(3) . . ? C12 C10 P11 113.9(3) . . ? C9 C10 P11 105.2(3) . . ? C12 C10 H10A 107.8 . . ? C9 C10 H10A 107.8 . . ? P11 C10 H10A 107.8 . . ? C7 C11 H11A 109.5 . . ? C7 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C7 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C17 C13 C14 116.3(3) . . ? C17 C13 P12 115.8(3) . . ? C14 C13 P12 105.8(3) . . ? C17 C13 H13A 106.0 . . ? C14 C13 H13A 106.0 . . ? P12 C13 H13A 106.0 . . ? C15 C14 C13 107.1(3) . . ? C15 C14 H14A 110.3 . . ? C13 C14 H14A 110.3 . . ? C15 C14 H14B 110.3 . . ? C13 C14 H14B 110.3 . . ? H14A C14 H14B 108.6 . . ? C16 C15 C14 107.9(3) . . ? C16 C15 H15A 110.1 . . ? C14 C15 H15A 110.1 . . ? C16 C15 H15B 110.1 . . ? C14 C15 H15B 110.1 . . ? H15A C15 H15B 108.4 . . ? C15 C16 C18 114.5(4) . . ? C15 C16 P12 104.8(3) . . ? C18 C16 P12 114.5(3) . . ? C15 C16 H16A 107.6 . . ? C18 C16 H16A 107.6 . . ? P12 C16 H16A 107.6 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C26 C21 C22 118.3(4) . . ? C26 C21 P21 115.7(3) . . ? C22 C21 P21 126.0(3) . . ? C23 C22 C21 120.4(4) . . ? C23 C22 H22A 119.8 . . ? C21 C22 H22A 119.8 . . ? C24 C23 C22 120.6(4) . . ? C24 C23 H23A 119.7 . . ? C22 C23 H23A 119.7 . . ? C23 C24 C25 119.7(4) . . ? C23 C24 H24A 120.2 . . ? C25 C24 H24A 120.2 . . ? C24 C25 C26 120.4(4) . . ? C24 C25 H25A 119.8 . . ? C26 C25 H25A 119.8 . . ? C25 C26 C21 120.6(3) . . ? C25 C26 P22 124.6(3) . . ? C21 C26 P22 114.8(3) . . ? C31 C27 C28 115.3(4) . . ? C31 C27 P21 114.3(3) . . ? C28 C27 P21 104.1(3) . . ? C31 C27 H27A 107.6 . . ? C28 C27 H27A 107.6 . . ? P21 C27 H27A 107.6 . . ? C29 C28 C27 107.6(4) . . ? C29 C28 H28A 110.2 . . ? C27 C28 H28A 110.2 . . ? C29 C28 H28B 110.2 . . ? C27 C28 H28B 110.2 . . ? H28A C28 H28B 108.5 . . ? C28 C29 C30 107.0(4) . . ? C28 C29 H29A 110.3 . . ? C30 C29 H29A 110.3 . . ? C28 C29 H29B 110.3 . . ? C30 C29 H29B 110.3 . . ? H29A C29 H29B 108.6 . . ? C32 C30 C29 116.3(3) . . ? C32 C30 P21 116.4(3) . . ? C29 C30 P21 105.2(3) . . ? C32 C30 H30A 106.0 . . ? C29 C30 H30A 106.0 . . ? P21 C30 H30A 106.0 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C37 C33 C34 116.3(4) . . ? C37 C33 P22 115.9(3) . . ? C34 C33 P22 104.9(3) . . ? C37 C33 H33A 106.3 . . ? C34 C33 H33A 106.3 . . ? P22 C33 H33A 106.3 . . ? C35 C34 C33 108.2(4) . . ? C35 C34 H34A 110.1 . . ? C33 C34 H34A 110.1 . . ? C35 C34 H34B 110.1 . . ? C33 C34 H34B 110.1 . . ? H34A C34 H34B 108.4 . . ? C34 C35 C36 106.4(3) . . ? C34 C35 H35A 110.4 . . ? C36 C35 H35A 110.4 . . ? C34 C35 H35B 110.4 . . ? C36 C35 H35B 110.4 . . ? H35A C35 H35B 108.6 . . ? C38 C36 C35 116.0(3) . . ? C38 C36 P22 115.5(3) . . ? C35 C36 P22 103.9(3) . . ? C38 C36 H36A 106.9 . . ? C35 C36 H36A 106.9 . . ? P22 C36 H36A 106.9 . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C46 C41 C42 119.1(3) . . ? C46 C41 P31 116.0(2) . . ? C42 C41 P31 124.9(3) . . ? C43 C42 C41 121.0(4) . . ? C43 C42 H42A 119.5 . . ? C41 C42 H42A 119.5 . . ? C42 C43 C44 119.4(3) . . ? C42 C43 H43A 120.3 . . ? C44 C43 H43A 120.3 . . ? C45 C44 C43 120.9(3) . . ? C45 C44 H44A 119.6 . . ? C43 C44 H44A 119.6 . . ? C44 C45 C46 119.9(4) . . ? C44 C45 H45A 120.1 . . ? C46 C45 H45A 120.1 . . ? C41 C46 C45 119.8(3) . . ? C41 C46 P32 115.1(2) . . ? C45 C46 P32 125.1(3) . . ? C48 C47 C51 115.4(3) . . ? C48 C47 P31 103.7(3) . . ? C51 C47 P31 114.1(3) . . ? C48 C47 H47A 107.8 . . ? C51 C47 H47A 107.8 . . ? P31 C47 H47A 107.8 . . ? C49 C48 C47 107.6(3) . . ? C49 C48 H48A 110.2 . . ? C47 C48 H48A 110.2 . . ? C49 C48 H48B 110.2 . . ? C47 C48 H48B 110.2 . . ? H48A C48 H48B 108.5 . . ? C48 C49 C50 107.5(3) . . ? C48 C49 H49A 110.2 . . ? C50 C49 H49A 110.2 . . ? C48 C49 H49B 110.2 . . ? C50 C49 H49B 110.2 . . ? H49A C49 H49B 108.5 . . ? C52 C50 C49 115.2(3) . . ? C52 C50 P31 116.1(3) . . ? C49 C50 P31 105.7(3) . . ? C52 C50 H50A 106.4 . . ? C49 C50 H50A 106.4 . . ? P31 C50 H50A 106.4 . . ? C47 C51 H51A 109.5 . . ? C47 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C47 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C57 C53 C54 115.6(4) . . ? C57 C53 P32 115.7(3) . . ? C54 C53 P32 105.8(3) . . ? C57 C53 H53A 106.3 . . ? C54 C53 H53A 106.3 . . ? P32 C53 H53A 106.3 . . ? C55 C54 C53 106.7(4) . . ? C55 C54 H54A 110.4 . . ? C53 C54 H54A 110.4 . . ? C55 C54 H54B 110.4 . . ? C53 C54 H54B 110.4 . . ? H54A C54 H54B 108.6 . . ? C54 C55 C56 107.1(3) . . ? C54 C55 H55A 110.3 . . ? C56 C55 H55A 110.3 . . ? C54 C55 H55B 110.3 . . ? C56 C55 H55B 110.3 . . ? H55A C55 H55B 108.5 . . ? C55 C56 C58 116.1(3) . . ? C55 C56 P32 103.8(3) . . ? C58 C56 P32 113.6(3) . . ? C55 C56 H56A 107.6 . . ? C58 C56 H56A 107.6 . . ? P32 C56 H56A 107.6 . . ? C53 C57 H57A 109.5 . . ? C53 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C53 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? F3 B1 F1 113.0(6) . . ? F3 B1 F4 108.2(6) . . ? F1 B1 F4 110.1(6) . . ? F3 B1 F2 109.8(6) . . ? F1 B1 F2 105.2(6) . . ? F4 B1 F2 110.5(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P12 Rh1 P11 C1 -1.63(13) . . . . ? Cl2 Rh1 P11 C1 -113.2(18) . . . . ? Cl1 Rh1 P11 C1 171.2(3) . . . . ? Br1 Rh1 P11 C1 170.38(19) . . . . ? Br2 Rh1 P11 C1 -97.0(12) . . . . ? P12 Rh1 P11 C7 -129.61(15) . . . . ? Cl2 Rh1 P11 C7 118.8(18) . . . . ? Cl1 Rh1 P11 C7 43.3(3) . . . . ? Br1 Rh1 P11 C7 42.4(2) . . . . ? Br2 Rh1 P11 C7 135.0(12) . . . . ? P12 Rh1 P11 C10 118.75(14) . . . . ? Cl2 Rh1 P11 C10 7.1(18) . . . . ? Cl1 Rh1 P11 C10 -68.4(3) . . . . ? Br1 Rh1 P11 C10 -69.2(2) . . . . ? Br2 Rh1 P11 C10 23.4(12) . . . . ? P11 Rh1 P12 C6 1.90(12) . . . . ? Cl2 Rh1 P12 C6 173.7(3) . . . . ? Cl1 Rh1 P12 C6 -109(2) . . . . ? Br1 Rh1 P12 C6 -91.1(13) . . . . ? Br2 Rh1 P12 C6 173.76(18) . . . . ? P11 Rh1 P12 C16 123.33(16) . . . . ? Cl2 Rh1 P12 C16 -64.9(3) . . . . ? Cl1 Rh1 P12 C16 12(2) . . . . ? Br1 Rh1 P12 C16 30.3(13) . . . . ? Br2 Rh1 P12 C16 -64.8(2) . . . . ? P11 Rh1 P12 C13 -123.77(14) . . . . ? Cl2 Rh1 P12 C13 48.0(3) . . . . ? Cl1 Rh1 P12 C13 125(2) . . . . ? Br1 Rh1 P12 C13 143.2(13) . . . . ? Br2 Rh1 P12 C13 48.1(2) . . . . ? P22 Rh2 P21 C21 -4.43(13) . . . . ? Cl1 Rh2 P21 C21 168.1(3) . . . . ? Cl2 Rh2 P21 C21 -112.9(17) . . . . ? Br1 Rh2 P21 C21 168.2(2) . . . . ? Br2 Rh2 P21 C21 -93.4(11) . . . . ? P22 Rh2 P21 C30 -131.13(15) . . . . ? Cl1 Rh2 P21 C30 41.4(3) . . . . ? Cl2 Rh2 P21 C30 120.4(17) . . . . ? Br1 Rh2 P21 C30 41.5(2) . . . . ? Br2 Rh2 P21 C30 139.9(11) . . . . ? P22 Rh2 P21 C27 116.20(18) . . . . ? Cl1 Rh2 P21 C27 -71.3(3) . . . . ? Cl2 Rh2 P21 C27 7.7(18) . . . . ? Br1 Rh2 P21 C27 -71.2(2) . . . . ? Br2 Rh2 P21 C27 27.3(11) . . . . ? P21 Rh2 P22 C26 4.14(13) . . . . ? Cl1 Rh2 P22 C26 -111.7(19) . . . . ? Cl2 Rh2 P22 C26 175.4(3) . . . . ? Br1 Rh2 P22 C26 -94.2(12) . . . . ? Br2 Rh2 P22 C26 175.1(2) . . . . ? P21 Rh2 P22 C36 124.97(16) . . . . ? Cl1 Rh2 P22 C36 9.1(19) . . . . ? Cl2 Rh2 P22 C36 -63.7(3) . . . . ? Br1 Rh2 P22 C36 26.6(12) . . . . ? Br2 Rh2 P22 C36 -64.0(2) . . . . ? P21 Rh2 P22 C33 -122.29(15) . . . . ? Cl1 Rh2 P22 C33 121.8(19) . . . . ? Cl2 Rh2 P22 C33 49.0(3) . . . . ? Br1 Rh2 P22 C33 139.4(12) . . . . ? Br2 Rh2 P22 C33 48.7(2) . . . . ? P32 Rh3 P31 C41 -1.50(13) . . . . ? Cl1 Rh3 P31 C41 173.3(3) . . . . ? Cl2 Rh3 P31 C41 -121(3) . . . . ? Br1 Rh3 P31 C41 173.1(2) . . . . ? Br2 Rh3 P31 C41 -93.2(17) . . . . ? P32 Rh3 P31 C47 120.77(16) . . . . ? Cl1 Rh3 P31 C47 -64.4(3) . . . . ? Cl2 Rh3 P31 C47 2(3) . . . . ? Br1 Rh3 P31 C47 -64.6(2) . . . . ? Br2 Rh3 P31 C47 29.0(17) . . . . ? P32 Rh3 P31 C50 -127.48(14) . . . . ? Cl1 Rh3 P31 C50 47.3(3) . . . . ? Cl2 Rh3 P31 C50 113(3) . . . . ? Br1 Rh3 P31 C50 47.2(2) . . . . ? Br2 Rh3 P31 C50 140.8(17) . . . . ? P31 Rh3 P32 C46 0.98(12) . . . . ? Cl1 Rh3 P32 C46 -117(3) . . . . ? Cl2 Rh3 P32 C46 176.2(3) . . . . ? Br1 Rh3 P32 C46 -98.3(17) . . . . ? Br2 Rh3 P32 C46 175.4(2) . . . . ? P31 Rh3 P32 C56 122.94(15) . . . . ? Cl1 Rh3 P32 C56 5(3) . . . . ? Cl2 Rh3 P32 C56 -61.9(3) . . . . ? Br1 Rh3 P32 C56 23.6(17) . . . . ? Br2 Rh3 P32 C56 -62.7(2) . . . . ? P31 Rh3 P32 C53 -125.21(14) . . . . ? Cl1 Rh3 P32 C53 117(3) . . . . ? Cl2 Rh3 P32 C53 50.0(3) . . . . ? Br1 Rh3 P32 C53 135.5(17) . . . . ? Br2 Rh3 P32 C53 49.2(2) . . . . ? P22 Rh2 Br1 Rh1 -130.6(11) . . . . ? P21 Rh2 Br1 Rh1 131.68(12) . . . . ? Cl1 Rh2 Br1 Rh1 -51(10) . . . . ? Cl2 Rh2 Br1 Rh1 -39.3(3) . . . . ? Br2 Rh2 Br1 Rh1 -39.4(2) . . . . ? P22 Rh2 Br1 Rh3 -50.9(13) . . . . ? P21 Rh2 Br1 Rh3 -148.59(13) . . . . ? Cl1 Rh2 Br1 Rh3 29(10) . . . . ? Cl2 Rh2 Br1 Rh3 40.4(3) . . . . ? Br2 Rh2 Br1 Rh3 40.3(2) . . . . ? P12 Rh1 Br1 Rh2 -56.6(14) . . . . ? P11 Rh1 Br1 Rh2 -148.97(12) . . . . ? Cl2 Rh1 Br1 Rh2 39.6(3) . . . . ? Cl1 Rh1 Br1 Rh2 51(9) . . . . ? Br2 Rh1 Br1 Rh2 39.18(19) . . . . ? P12 Rh1 Br1 Rh3 -137.7(12) . . . . ? P11 Rh1 Br1 Rh3 129.90(13) . . . . ? Cl2 Rh1 Br1 Rh3 -41.5(3) . . . . ? Cl1 Rh1 Br1 Rh3 -30(9) . . . . ? Br2 Rh1 Br1 Rh3 -41.94(19) . . . . ? P31 Rh3 Br1 Rh2 134.30(13) . . . . ? P32 Rh3 Br1 Rh2 -126.8(16) . . . . ? Cl1 Rh3 Br1 Rh2 -41(14) . . . . ? Cl2 Rh3 Br1 Rh2 -40.6(3) . . . . ? Br2 Rh3 Br1 Rh2 -40.1(2) . . . . ? P31 Rh3 Br1 Rh1 -143.64(12) . . . . ? P32 Rh3 Br1 Rh1 -44.8(18) . . . . ? Cl1 Rh3 Br1 Rh1 41(14) . . . . ? Cl2 Rh3 Br1 Rh1 41.4(3) . . . . ? Br2 Rh3 Br1 Rh1 42.0(2) . . . . ? P31 Rh3 Cl1 Rh2 133.2(2) . . . . ? P32 Rh3 Cl1 Rh2 -109(3) . . . . ? Cl2 Rh3 Cl1 Rh2 -41.7(3) . . . . ? Br1 Rh3 Cl1 Rh2 138(15) . . . . ? Br2 Rh3 Cl1 Rh2 -41.2(3) . . . . ? P31 Rh3 Cl1 Rh1 -142.6(2) . . . . ? P32 Rh3 Cl1 Rh1 -25(3) . . . . ? Cl2 Rh3 Cl1 Rh1 42.5(3) . . . . ? Br1 Rh3 Cl1 Rh1 -137(15) . . . . ? Br2 Rh3 Cl1 Rh1 43.0(3) . . . . ? P22 Rh2 Cl1 Rh3 -32(2) . . . . ? P21 Rh2 Cl1 Rh3 -147.5(2) . . . . ? Cl2 Rh2 Cl1 Rh3 41.6(4) . . . . ? Br1 Rh2 Cl1 Rh3 -150(11) . . . . ? Br2 Rh2 Cl1 Rh3 41.4(3) . . . . ? P22 Rh2 Cl1 Rh1 -114.9(18) . . . . ? P21 Rh2 Cl1 Rh1 130.0(2) . . . . ? Cl2 Rh2 Cl1 Rh1 -40.9(3) . . . . ? Br1 Rh2 Cl1 Rh1 128(11) . . . . ? Br2 Rh2 Cl1 Rh1 -41.1(3) . . . . ? P12 Rh1 Cl1 Rh3 -121(2) . . . . ? P11 Rh1 Cl1 Rh3 128.7(2) . . . . ? Cl2 Rh1 Cl1 Rh3 -42.6(3) . . . . ? Br1 Rh1 Cl1 Rh3 149(9) . . . . ? Br2 Rh1 Cl1 Rh3 -43.1(3) . . . . ? P12 Rh1 Cl1 Rh2 -37(2) . . . . ? P11 Rh1 Cl1 Rh2 -147.4(2) . . . . ? Cl2 Rh1 Cl1 Rh2 41.3(3) . . . . ? Br1 Rh1 Cl1 Rh2 -127(9) . . . . ? Br2 Rh1 Cl1 Rh2 40.8(3) . . . . ? P22 Rh2 Br2 Rh3 132.34(14) . . . . ? P21 Rh2 Br2 Rh3 -139.4(10) . . . . ? Cl1 Rh2 Br2 Rh3 -39.7(3) . . . . ? Cl2 Rh2 Br2 Rh3 -42(8) . . . . ? Br1 Rh2 Br2 Rh3 -40.2(2) . . . . ? P22 Rh2 Br2 Rh1 -148.39(12) . . . . ? P21 Rh2 Br2 Rh1 -60.1(12) . . . . ? Cl1 Rh2 Br2 Rh1 39.6(3) . . . . ? Cl2 Rh2 Br2 Rh1 37(8) . . . . ? Br1 Rh2 Br2 Rh1 39.1(2) . . . . ? P31 Rh3 Br2 Rh2 -54.3(18) . . . . ? P32 Rh3 Br2 Rh2 -145.59(14) . . . . ? Cl1 Rh3 Br2 Rh2 39.8(3) . . . . ? Cl2 Rh3 Br2 Rh2 52(9) . . . . ? Br1 Rh3 Br2 Rh2 39.8(2) . . . . ? P31 Rh3 Br2 Rh1 -135.7(17) . . . . ? P32 Rh3 Br2 Rh1 132.98(12) . . . . ? Cl1 Rh3 Br2 Rh1 -41.6(3) . . . . ? Cl2 Rh3 Br2 Rh1 -29(9) . . . . ? Br1 Rh3 Br2 Rh1 -41.6(2) . . . . ? P12 Rh1 Br2 Rh2 133.07(13) . . . . ? P11 Rh1 Br2 Rh2 -132.2(11) . . . . ? Cl2 Rh1 Br2 Rh2 -49(9) . . . . ? Cl1 Rh1 Br2 Rh2 -39.5(3) . . . . ? Br1 Rh1 Br2 Rh2 -38.96(19) . . . . ? P12 Rh1 Br2 Rh3 -146.12(12) . . . . ? P11 Rh1 Br2 Rh3 -51.4(13) . . . . ? Cl2 Rh1 Br2 Rh3 32(9) . . . . ? Cl1 Rh1 Br2 Rh3 41.3(3) . . . . ? Br1 Rh1 Br2 Rh3 41.84(18) . . . . ? P12 Rh1 Cl2 Rh3 -145.0(2) . . . . ? P11 Rh1 Cl2 Rh3 -34(2) . . . . ? Cl1 Rh1 Cl2 Rh3 42.5(3) . . . . ? Br1 Rh1 Cl2 Rh3 43.0(2) . . . . ? Br2 Rh1 Cl2 Rh3 -147(9) . . . . ? P12 Rh1 Cl2 Rh2 131.5(2) . . . . ? P11 Rh1 Cl2 Rh2 -117.8(17) . . . . ? Cl1 Rh1 Cl2 Rh2 -41.0(3) . . . . ? Br1 Rh1 Cl2 Rh2 -40.5(3) . . . . ? Br2 Rh1 Cl2 Rh2 129(9) . . . . ? P31 Rh3 Cl2 Rh1 -110(3) . . . . ? P32 Rh3 Cl2 Rh1 131.8(2) . . . . ? Cl1 Rh3 Cl2 Rh1 -42.8(4) . . . . ? Br1 Rh3 Cl2 Rh1 -42.8(3) . . . . ? Br2 Rh3 Cl2 Rh1 149(10) . . . . ? P31 Rh3 Cl2 Rh2 -25(3) . . . . ? P32 Rh3 Cl2 Rh2 -143.9(2) . . . . ? Cl1 Rh3 Cl2 Rh2 41.5(4) . . . . ? Br1 Rh3 Cl2 Rh2 41.5(3) . . . . ? Br2 Rh3 Cl2 Rh2 -126(10) . . . . ? P22 Rh2 Cl2 Rh1 -146.8(2) . . . . ? P21 Rh2 Cl2 Rh1 -39.2(19) . . . . ? Cl1 Rh2 Cl2 Rh1 41.2(3) . . . . ? Br1 Rh2 Cl2 Rh1 40.7(3) . . . . ? Br2 Rh2 Cl2 Rh1 -141(8) . . . . ? P22 Rh2 Cl2 Rh3 130.5(2) . . . . ? P21 Rh2 Cl2 Rh3 -121.9(16) . . . . ? Cl1 Rh2 Cl2 Rh3 -41.5(4) . . . . ? Br1 Rh2 Cl2 Rh3 -42.0(3) . . . . ? Br2 Rh2 Cl2 Rh3 136(8) . . . . ? C7 P11 C1 C6 134.2(3) . . . . ? C10 P11 C1 C6 -126.6(3) . . . . ? Rh1 P11 C1 C6 1.0(3) . . . . ? C7 P11 C1 C2 -46.8(4) . . . . ? C10 P11 C1 C2 52.4(4) . . . . ? Rh1 P11 C1 C2 180.0(3) . . . . ? C6 C1 C2 C3 -1.2(6) . . . . ? P11 C1 C2 C3 179.9(3) . . . . ? C1 C2 C3 C4 0.3(7) . . . . ? C2 C3 C4 C5 0.8(7) . . . . ? C3 C4 C5 C6 -1.1(6) . . . . ? C2 C1 C6 C5 0.9(5) . . . . ? P11 C1 C6 C5 179.9(3) . . . . ? C2 C1 C6 P12 -178.5(3) . . . . ? P11 C1 C6 P12 0.6(4) . . . . ? C4 C5 C6 C1 0.2(5) . . . . ? C4 C5 C6 P12 179.5(3) . . . . ? C16 P12 C6 C1 -131.3(3) . . . . ? C13 P12 C6 C1 130.0(3) . . . . ? Rh1 P12 C6 C1 -1.9(3) . . . . ? C16 P12 C6 C5 49.4(3) . . . . ? C13 P12 C6 C5 -49.4(3) . . . . ? Rh1 P12 C6 C5 178.8(3) . . . . ? C1 P11 C7 C11 -34.1(4) . . . . ? C10 P11 C7 C11 -140.7(3) . . . . ? Rh1 P11 C7 C11 95.4(3) . . . . ? C1 P11 C7 C8 96.9(3) . . . . ? C10 P11 C7 C8 -9.7(3) . . . . ? Rh1 P11 C7 C8 -133.6(2) . . . . ? C11 C7 C8 C9 165.9(4) . . . . ? P11 C7 C8 C9 35.4(4) . . . . ? C7 C8 C9 C10 -50.4(5) . . . . ? C8 C9 C10 C12 166.4(3) . . . . ? C8 C9 C10 P11 40.9(4) . . . . ? C1 P11 C10 C12 106.3(3) . . . . ? C7 P11 C10 C12 -143.3(3) . . . . ? Rh1 P11 C10 C12 -18.0(3) . . . . ? C1 P11 C10 C9 -128.1(3) . . . . ? C7 P11 C10 C9 -17.7(3) . . . . ? Rh1 P11 C10 C9 107.6(3) . . . . ? C6 P12 C13 C17 -34.6(3) . . . . ? C16 P12 C13 C17 -140.9(3) . . . . ? Rh1 P12 C13 C17 93.2(3) . . . . ? C6 P12 C13 C14 95.9(3) . . . . ? C16 P12 C13 C14 -10.4(3) . . . . ? Rh1 P12 C13 C14 -136.3(2) . . . . ? C17 C13 C14 C15 164.8(4) . . . . ? P12 C13 C14 C15 34.6(4) . . . . ? C13 C14 C15 C16 -49.4(4) . . . . ? C14 C15 C16 C18 165.7(3) . . . . ? C14 C15 C16 P12 39.4(4) . . . . ? C6 P12 C16 C15 -125.1(3) . . . . ? C13 P12 C16 C15 -16.3(3) . . . . ? Rh1 P12 C16 C15 109.7(3) . . . . ? C6 P12 C16 C18 108.6(3) . . . . ? C13 P12 C16 C18 -142.6(3) . . . . ? Rh1 P12 C16 C18 -16.5(4) . . . . ? C30 P21 C21 C26 136.2(3) . . . . ? C27 P21 C21 C26 -124.3(3) . . . . ? Rh2 P21 C21 C26 4.0(3) . . . . ? C30 P21 C21 C22 -43.7(4) . . . . ? C27 P21 C21 C22 55.8(4) . . . . ? Rh2 P21 C21 C22 -175.9(3) . . . . ? C26 C21 C22 C23 -0.1(5) . . . . ? P21 C21 C22 C23 179.8(3) . . . . ? C21 C22 C23 C24 0.1(6) . . . . ? C22 C23 C24 C25 0.2(6) . . . . ? C23 C24 C25 C26 -0.5(6) . . . . ? C24 C25 C26 C21 0.6(6) . . . . ? C24 C25 C26 P22 -178.9(3) . . . . ? C22 C21 C26 C25 -0.3(5) . . . . ? P21 C21 C26 C25 179.8(3) . . . . ? C22 C21 C26 P22 179.3(3) . . . . ? P21 C21 C26 P22 -0.6(4) . . . . ? C36 P22 C26 C25 47.5(4) . . . . ? C33 P22 C26 C25 -52.2(4) . . . . ? Rh2 P22 C26 C25 176.6(3) . . . . ? C36 P22 C26 C21 -132.1(3) . . . . ? C33 P22 C26 C21 128.3(3) . . . . ? Rh2 P22 C26 C21 -3.0(3) . . . . ? C21 P21 C27 C31 107.9(4) . . . . ? C30 P21 C27 C31 -142.2(4) . . . . ? Rh2 P21 C27 C31 -16.6(4) . . . . ? C21 P21 C27 C28 -125.5(3) . . . . ? C30 P21 C27 C28 -15.6(3) . . . . ? Rh2 P21 C27 C28 110.0(3) . . . . ? C31 C27 C28 C29 165.6(4) . . . . ? P21 C27 C28 C29 39.6(4) . . . . ? C27 C28 C29 C30 -50.9(5) . . . . ? C28 C29 C30 C32 166.8(4) . . . . ? C28 C29 C30 P21 36.4(4) . . . . ? C21 P21 C30 C32 -35.5(3) . . . . ? C27 P21 C30 C32 -142.0(3) . . . . ? Rh2 P21 C30 C32 93.0(3) . . . . ? C21 P21 C30 C29 94.8(3) . . . . ? C27 P21 C30 C29 -11.6(3) . . . . ? Rh2 P21 C30 C29 -136.7(2) . . . . ? C26 P22 C33 C37 -30.1(4) . . . . ? C36 P22 C33 C37 -136.4(3) . . . . ? Rh2 P22 C33 C37 97.9(3) . . . . ? C26 P22 C33 C34 99.6(3) . . . . ? C36 P22 C33 C34 -6.7(3) . . . . ? Rh2 P22 C33 C34 -132.4(2) . . . . ? C37 C33 C34 C35 162.6(4) . . . . ? P22 C33 C34 C35 33.1(4) . . . . ? C33 C34 C35 C36 -50.7(4) . . . . ? C34 C35 C36 C38 170.7(4) . . . . ? C34 C35 C36 P22 42.8(4) . . . . ? C26 P22 C36 C38 101.1(3) . . . . ? C33 P22 C36 C38 -148.6(3) . . . . ? Rh2 P22 C36 C38 -23.6(3) . . . . ? C26 P22 C36 C35 -130.6(3) . . . . ? C33 P22 C36 C35 -20.3(3) . . . . ? Rh2 P22 C36 C35 104.6(2) . . . . ? C47 P31 C41 C46 -128.1(3) . . . . ? C50 P31 C41 C46 132.1(3) . . . . ? Rh3 P31 C41 C46 1.9(3) . . . . ? C47 P31 C41 C42 52.0(3) . . . . ? C50 P31 C41 C42 -47.8(4) . . . . ? Rh3 P31 C41 C42 -177.9(3) . . . . ? C46 C41 C42 C43 -1.2(5) . . . . ? P31 C41 C42 C43 178.7(3) . . . . ? C41 C42 C43 C44 1.6(5) . . . . ? C42 C43 C44 C45 -0.9(5) . . . . ? C43 C44 C45 C46 -0.1(5) . . . . ? C42 C41 C46 C45 0.1(5) . . . . ? P31 C41 C46 C45 -179.8(3) . . . . ? C42 C41 C46 P32 178.7(3) . . . . ? P31 C41 C46 P32 -1.2(4) . . . . ? C44 C45 C46 C41 0.5(5) . . . . ? C44 C45 C46 P32 -178.0(3) . . . . ? C56 P32 C46 C41 -130.6(3) . . . . ? C53 P32 C46 C41 130.0(3) . . . . ? Rh3 P32 C46 C41 -0.1(3) . . . . ? C56 P32 C46 C45 47.9(3) . . . . ? C53 P32 C46 C45 -51.5(3) . . . . ? Rh3 P32 C46 C45 178.5(3) . . . . ? C41 P31 C47 C48 -131.8(3) . . . . ? C50 P31 C47 C48 -21.0(3) . . . . ? Rh3 P31 C47 C48 102.7(2) . . . . ? C41 P31 C47 C51 101.9(3) . . . . ? C50 P31 C47 C51 -147.3(3) . . . . ? Rh3 P31 C47 C51 -23.6(3) . . . . ? C51 C47 C48 C49 168.6(3) . . . . ? P31 C47 C48 C49 43.1(4) . . . . ? C47 C48 C49 C50 -49.8(4) . . . . ? C48 C49 C50 C52 160.8(4) . . . . ? C48 C49 C50 P31 31.3(4) . . . . ? C41 P31 C50 C52 -27.3(3) . . . . ? C47 P31 C50 C52 -134.6(3) . . . . ? Rh3 P31 C50 C52 99.9(3) . . . . ? C41 P31 C50 C49 101.7(3) . . . . ? C47 P31 C50 C49 -5.6(3) . . . . ? Rh3 P31 C50 C49 -131.1(2) . . . . ? C46 P32 C53 C57 -30.0(3) . . . . ? C56 P32 C53 C57 -136.4(3) . . . . ? Rh3 P32 C53 C57 97.5(3) . . . . ? C46 P32 C53 C54 99.3(3) . . . . ? C56 P32 C53 C54 -7.1(3) . . . . ? Rh3 P32 C53 C54 -133.2(2) . . . . ? C57 C53 C54 C55 162.7(3) . . . . ? P32 C53 C54 C55 33.2(4) . . . . ? C53 C54 C55 C56 -51.1(4) . . . . ? C54 C55 C56 C58 169.0(3) . . . . ? C54 C55 C56 P32 43.5(4) . . . . ? C46 P32 C56 C55 -131.3(3) . . . . ? C53 P32 C56 C55 -20.4(3) . . . . ? Rh3 P32 C56 C55 103.1(3) . . . . ? C46 P32 C56 C58 101.7(3) . . . . ? C53 P32 C56 C58 -147.5(3) . . . . ? Rh3 P32 C56 C58 -24.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.440 _refine_diff_density_min -0.581 _refine_diff_density_rms 0.054 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.051 0.250 0.000 699.8 175.1 2 0.034 0.750 0.500 699.9 175.9 3 0.226 0.698 0.079 7.6 -0.3 4 0.274 0.302 0.579 7.5 -0.4 5 0.726 0.802 0.921 7.6 0.0 6 0.774 0.198 0.421 7.6 -0.5 _platon_squeeze_details ; ; # Attachment 'ks843 Me-DuPHOS Br- Dimer fertig.cif' data_ks843absom _database_code_depnum_ccdc_archive 'CCDC 883478' #TrackingRef 'ks843 Me-DuPHOS Br- Dimer fertig.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H56 Br2 P4 Rh2' _chemical_formula_weight 978.33 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.2912(6) _cell_length_b 16.6047(6) _cell_length_c 11.4464(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.766(4) _cell_angle_gamma 90.00 _cell_volume 2065.31(16) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 11737 _cell_measurement_theta_min 1.82 _cell_measurement_theta_max 27.26 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 2.912 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.2888 _exptl_absorpt_correction_T_max 0.3745 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 120 mm ; _diffrn_reflns_number 29726 _diffrn_reflns_av_R_equivalents 0.0292 _diffrn_reflns_av_sigmaI/netI 0.0208 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8121 _reflns_number_gt 7982 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.2141P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.031(4) _refine_ls_number_reflns 8121 _refine_ls_number_parameters 397 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0204 _refine_ls_R_factor_gt 0.0198 _refine_ls_wR_factor_ref 0.0500 _refine_ls_wR_factor_gt 0.0498 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.776009(17) 0.255298(11) 0.418092(18) 0.02075(5) Uani 1 1 d . . . Rh2 Rh 0.777339(18) 0.135597(11) 0.192376(17) 0.02116(5) Uani 1 1 d . . . Br1 Br 0.65886(3) 0.122947(16) 0.35146(3) 0.03070(7) Uani 1 1 d . . . Br2 Br 0.95425(3) 0.184984(17) 0.36760(3) 0.03231(7) Uani 1 1 d . . . P1 P 0.62398(6) 0.31705(4) 0.46127(7) 0.02260(13) Uani 1 1 d . . . P2 P 0.88222(6) 0.36326(4) 0.48215(6) 0.02229(14) Uani 1 1 d . . . P21 P 0.63528(7) 0.08337(4) 0.04432(7) 0.02549(14) Uani 1 1 d . . . P22 P 0.87832(6) 0.15564(4) 0.05909(6) 0.02417(14) Uani 1 1 d . . . C1 C 0.6679(3) 0.41782(16) 0.5225(3) 0.0264(6) Uani 1 1 d . . . C2 C 0.7895(2) 0.43986(17) 0.5303(3) 0.0270(6) Uani 1 1 d . . . C3 C 0.8317(3) 0.51613(18) 0.5733(3) 0.0353(7) Uani 1 1 d . . . H3A H 0.9144 0.5311 0.5796 0.042 Uiso 1 1 calc R . . C4 C 0.7533(3) 0.56992(19) 0.6068(3) 0.0399(7) Uani 1 1 d . . . H4A H 0.7813 0.6226 0.6329 0.048 Uiso 1 1 calc R . . C5 C 0.6342(3) 0.5475(2) 0.6024(3) 0.0409(8) Uani 1 1 d . . . H5A H 0.5816 0.5842 0.6278 0.049 Uiso 1 1 calc R . . C6 C 0.5913(3) 0.47137(18) 0.5612(3) 0.0325(6) Uani 1 1 d . . . H6A H 0.5098 0.4559 0.5593 0.039 Uiso 1 1 calc R . . C7 C 0.5533(3) 0.26648(19) 0.5710(3) 0.0392(8) Uani 1 1 d . . . H7A H 0.5664 0.2074 0.5631 0.047 Uiso 1 1 calc R . . C8 C 0.4146(3) 0.2806(2) 0.5229(5) 0.0581(12) Uani 1 1 d . . . H8A H 0.3688 0.2378 0.5524 0.070 Uiso 1 1 calc R . . H8B H 0.3922 0.3333 0.5514 0.070 Uiso 1 1 calc R . . C9 C 0.3828(3) 0.2792(2) 0.3859(5) 0.0631(13) Uani 1 1 d . . . H9A H 0.2977 0.2988 0.3512 0.076 Uiso 1 1 calc R . . H9B H 0.3884 0.2235 0.3570 0.076 Uiso 1 1 calc R . . C10 C 0.4748(3) 0.33447(18) 0.3445(4) 0.0417(8) Uani 1 1 d . . . H10A H 0.4499 0.3915 0.3526 0.050 Uiso 1 1 calc R . . C11 C 0.6111(5) 0.2874(3) 0.7026(4) 0.0600(12) Uani 1 1 d . . . H11A H 0.5683 0.2584 0.7537 0.090 Uiso 1 1 calc R . . H11B H 0.6043 0.3455 0.7142 0.090 Uiso 1 1 calc R . . H11C H 0.6980 0.2718 0.7253 0.090 Uiso 1 1 calc R . . C12 C 0.4789(5) 0.3222(3) 0.2158(4) 0.0637(12) Uani 1 1 d . . . H12A H 0.3973 0.3327 0.1607 0.096 Uiso 1 1 calc R . . H12B H 0.5032 0.2666 0.2052 0.096 Uiso 1 1 calc R . . H12C H 0.5388 0.3594 0.1974 0.096 Uiso 1 1 calc R . . C13 C 1.0237(3) 0.35674(19) 0.6114(3) 0.0322(6) Uani 1 1 d . . . H13A H 1.0260 0.4053 0.6636 0.039 Uiso 1 1 calc R . . C14 C 1.1286(3) 0.3644(2) 0.5510(4) 0.0464(9) Uani 1 1 d . . . H14A H 1.2067 0.3775 0.6122 0.056 Uiso 1 1 calc R . . H14B H 1.1394 0.3133 0.5105 0.056 Uiso 1 1 calc R . . C15 C 1.0931(3) 0.4316(3) 0.4587(4) 0.0517(10) Uani 1 1 d . . . H15A H 1.1518 0.4342 0.4085 0.062 Uiso 1 1 calc R . . H15B H 1.0943 0.4840 0.5004 0.062 Uiso 1 1 calc R . . C16 C 0.9621(3) 0.4134(2) 0.3782(3) 0.0372(7) Uani 1 1 d . . . H16A H 0.9718 0.3711 0.3193 0.045 Uiso 1 1 calc R . . C17 C 1.0307(4) 0.2823(3) 0.6914(4) 0.0530(9) Uani 1 1 d . . . H17A H 1.1073 0.2837 0.7571 0.080 Uiso 1 1 calc R . . H17B H 1.0291 0.2337 0.6424 0.080 Uiso 1 1 calc R . . H17C H 0.9603 0.2819 0.7260 0.080 Uiso 1 1 calc R . . C18 C 0.8939(5) 0.4820(2) 0.3027(4) 0.0587(11) Uani 1 1 d . . . H18A H 0.9433 0.5036 0.2515 0.088 Uiso 1 1 calc R . . H18B H 0.8791 0.5246 0.3563 0.088 Uiso 1 1 calc R . . H18C H 0.8150 0.4625 0.2512 0.088 Uiso 1 1 calc R . . C21 C 0.6798(3) 0.08542(17) -0.0988(3) 0.0294(6) Uani 1 1 d . . . C22 C 0.7964(3) 0.11686(16) -0.0901(2) 0.0278(6) Uani 1 1 d . . . C23 C 0.8416(3) 0.1203(2) -0.1922(3) 0.0344(6) Uani 1 1 d . . . H23A H 0.9218 0.1406 -0.1856 0.041 Uiso 1 1 calc R . . C24 C 0.7680(3) 0.0938(2) -0.3036(3) 0.0400(8) Uani 1 1 d . . . H24A H 0.7972 0.0971 -0.3739 0.048 Uiso 1 1 calc R . . C25 C 0.6537(4) 0.0629(2) -0.3123(3) 0.0413(8) Uani 1 1 d . . . H25A H 0.6048 0.0442 -0.3887 0.050 Uiso 1 1 calc R . . C26 C 0.6078(3) 0.05824(19) -0.2114(3) 0.0368(7) Uani 1 1 d . . . H26A H 0.5281 0.0368 -0.2189 0.044 Uiso 1 1 calc R . . C27 C 0.5876(4) -0.0236(2) 0.0538(3) 0.0458(8) Uani 1 1 d . . . H27A H 0.5858 -0.0502 -0.0250 0.055 Uiso 1 1 calc R . . C28 C 0.4558(5) -0.0190(3) 0.0626(5) 0.0673(13) Uani 1 1 d . . . H28A H 0.4551 -0.0084 0.1475 0.081 Uiso 1 1 calc R . . H28B H 0.4129 -0.0707 0.0365 0.081 Uiso 1 1 calc R . . C29 C 0.3909(4) 0.0492(3) -0.0197(4) 0.0608(11) Uani 1 1 d . . . H29A H 0.3786 0.0348 -0.1061 0.073 Uiso 1 1 calc R . . H29B H 0.3097 0.0604 -0.0058 0.073 Uiso 1 1 calc R . . C30 C 0.4746(3) 0.1220(2) 0.0136(3) 0.0386(7) Uani 1 1 d . . . H30A H 0.4654 0.1418 0.0931 0.046 Uiso 1 1 calc R . . C31 C 0.6733(6) -0.0722(2) 0.1545(5) 0.0816(17) Uani 1 1 d . . . H31A H 0.6425 -0.1275 0.1529 0.122 Uiso 1 1 calc R . . H31B H 0.6767 -0.0475 0.2331 0.122 Uiso 1 1 calc R . . H31C H 0.7559 -0.0728 0.1424 0.122 Uiso 1 1 calc R . . C32 C 0.4409(4) 0.1922(3) -0.0738(4) 0.0552(10) Uani 1 1 d . . . H32A H 0.3550 0.2075 -0.0830 0.083 Uiso 1 1 calc R . . H32B H 0.4512 0.1764 -0.1530 0.083 Uiso 1 1 calc R . . H32C H 0.4947 0.2380 -0.0420 0.083 Uiso 1 1 calc R . . C33 C 1.0393(3) 0.1182(2) 0.0974(3) 0.0391(7) Uani 1 1 d . . . H33A H 1.0673 0.1156 0.1881 0.047 Uiso 1 1 calc R . . C34 C 1.1153(3) 0.1847(3) 0.0611(4) 0.0587(11) Uani 1 1 d . . . H34A H 1.1118 0.1802 -0.0260 0.070 Uiso 1 1 calc R . . H34B H 1.2023 0.1809 0.1094 0.070 Uiso 1 1 calc R . . C35 C 1.0592(3) 0.2647(3) 0.0861(4) 0.0581(10) Uani 1 1 d . . . H35A H 1.0960 0.3101 0.0522 0.070 Uiso 1 1 calc R . . H35B H 1.0743 0.2731 0.1746 0.070 Uiso 1 1 calc R . . C36 C 0.9208(3) 0.2595(2) 0.0247(3) 0.0385(7) Uani 1 1 d . . . H36A H 0.9094 0.2627 -0.0649 0.046 Uiso 1 1 calc R . . C37 C 1.0575(4) 0.0340(3) 0.0534(4) 0.0553(10) Uani 1 1 d . . . H37A H 1.1452 0.0202 0.0788 0.083 Uiso 1 1 calc R . . H37B H 1.0278 0.0321 -0.0353 0.083 Uiso 1 1 calc R . . H37C H 1.0113 -0.0048 0.0884 0.083 Uiso 1 1 calc R . . C38 C 0.8419(4) 0.3244(2) 0.0580(4) 0.0506(9) Uani 1 1 d . . . H38A H 0.8692 0.3773 0.0374 0.076 Uiso 1 1 calc R . . H38B H 0.8497 0.3222 0.1453 0.076 Uiso 1 1 calc R . . H38C H 0.7558 0.3160 0.0128 0.076 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02016(9) 0.02092(9) 0.02198(10) -0.00171(8) 0.00711(8) -0.00104(8) Rh2 0.02277(9) 0.02193(9) 0.01862(9) -0.00254(8) 0.00537(8) -0.00074(7) Br1 0.03627(15) 0.03061(14) 0.02849(14) -0.00367(11) 0.01435(12) -0.00990(11) Br2 0.02704(14) 0.03719(16) 0.03106(15) -0.00911(12) 0.00508(12) 0.00452(11) P1 0.0186(3) 0.0206(3) 0.0291(4) 0.0018(3) 0.0074(3) 0.0000(2) P2 0.0187(3) 0.0235(3) 0.0257(4) -0.0036(3) 0.0078(3) -0.0025(2) P21 0.0279(3) 0.0244(3) 0.0222(3) -0.0015(3) 0.0034(3) -0.0043(3) P22 0.0236(3) 0.0293(3) 0.0201(3) -0.0029(2) 0.0067(3) 0.0009(2) C1 0.0245(13) 0.0265(13) 0.0280(15) -0.0006(11) 0.0072(11) 0.0020(10) C2 0.0225(13) 0.0254(13) 0.0321(15) -0.0046(11) 0.0057(12) 0.0011(10) C3 0.0250(14) 0.0306(15) 0.0475(19) -0.0097(13) 0.0050(13) -0.0035(12) C4 0.0377(17) 0.0270(15) 0.0490(19) -0.0127(14) 0.0016(15) 0.0007(12) C5 0.0314(15) 0.0325(16) 0.055(2) -0.0140(14) 0.0053(15) 0.0105(13) C6 0.0242(14) 0.0301(14) 0.0424(17) -0.0025(13) 0.0074(13) 0.0039(11) C7 0.0411(17) 0.0277(15) 0.059(2) 0.0095(14) 0.0316(17) 0.0062(13) C8 0.0335(18) 0.045(2) 0.106(4) 0.007(2) 0.037(2) -0.0013(14) C9 0.0203(15) 0.043(2) 0.117(4) 0.001(2) 0.004(2) -0.0071(13) C10 0.0331(16) 0.0222(14) 0.058(2) 0.0015(14) -0.0077(16) 0.0001(12) C11 0.095(3) 0.052(2) 0.048(2) 0.0159(18) 0.045(2) 0.020(2) C12 0.074(3) 0.044(2) 0.051(2) 0.0016(17) -0.020(2) 0.010(2) C13 0.0258(14) 0.0393(16) 0.0292(16) -0.0044(12) 0.0038(12) 0.0009(12) C14 0.0208(14) 0.066(2) 0.053(2) -0.0217(18) 0.0111(15) -0.0071(15) C15 0.0432(19) 0.060(2) 0.062(2) -0.0180(19) 0.0302(19) -0.0271(18) C16 0.0436(18) 0.0369(16) 0.0369(18) -0.0058(13) 0.0210(15) -0.0114(13) C17 0.053(2) 0.057(2) 0.039(2) 0.0075(16) -0.0047(18) 0.0055(17) C18 0.088(3) 0.044(2) 0.051(2) 0.0129(17) 0.030(2) -0.002(2) C21 0.0372(16) 0.0265(13) 0.0223(14) -0.0016(11) 0.0044(12) 0.0009(12) C22 0.0342(14) 0.0247(13) 0.0225(13) -0.0028(10) 0.0041(12) 0.0054(11) C23 0.0386(16) 0.0402(17) 0.0260(14) -0.0001(13) 0.0114(13) 0.0075(13) C24 0.060(2) 0.0393(17) 0.0197(15) -0.0036(12) 0.0099(15) 0.0116(15) C25 0.060(2) 0.0358(16) 0.0200(14) -0.0059(12) -0.0027(14) 0.0057(15) C26 0.0410(17) 0.0327(15) 0.0302(16) -0.0052(12) -0.0013(13) -0.0010(13) C27 0.066(2) 0.0308(16) 0.0350(18) -0.0002(13) 0.0043(17) -0.0145(16) C28 0.079(3) 0.059(3) 0.070(3) -0.007(2) 0.030(3) -0.043(2) C29 0.0360(19) 0.079(3) 0.066(3) -0.011(2) 0.0118(19) -0.027(2) C30 0.0276(14) 0.051(2) 0.0361(16) 0.0012(15) 0.0075(13) -0.0035(14) C31 0.133(5) 0.0263(18) 0.060(3) 0.0106(18) -0.017(3) -0.013(2) C32 0.0419(19) 0.072(3) 0.049(2) 0.014(2) 0.0075(17) 0.0199(19) C33 0.0297(15) 0.057(2) 0.0314(16) -0.0045(15) 0.0096(13) 0.0077(14) C34 0.0302(17) 0.090(3) 0.060(2) -0.010(2) 0.0189(18) -0.0095(19) C35 0.044(2) 0.067(3) 0.064(3) -0.010(2) 0.0164(19) -0.024(2) C36 0.0446(17) 0.0393(16) 0.0334(16) -0.0013(14) 0.0138(14) -0.0108(15) C37 0.054(2) 0.064(3) 0.051(2) -0.0014(19) 0.0188(19) 0.0281(19) C38 0.070(3) 0.0280(16) 0.052(2) 0.0005(15) 0.014(2) -0.0024(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P1 2.1687(7) . ? Rh1 P2 2.1706(7) . ? Rh1 Br2 2.5257(3) . ? Rh1 Br1 2.5715(3) . ? Rh2 P22 2.1641(7) . ? Rh2 P21 2.1725(8) . ? Rh2 Br1 2.5443(3) . ? Rh2 Br2 2.5511(4) . ? P1 C1 1.830(3) . ? P1 C7 1.861(3) . ? P1 C10 1.866(3) . ? P2 C2 1.825(3) . ? P2 C13 1.862(3) . ? P2 C16 1.872(3) . ? P21 C21 1.840(3) . ? P21 C30 1.865(3) . ? P21 C27 1.868(3) . ? P22 C22 1.825(3) . ? P22 C33 1.858(3) . ? P22 C36 1.860(3) . ? C1 C6 1.393(4) . ? C1 C2 1.400(4) . ? C2 C3 1.395(4) . ? C3 C4 1.383(4) . ? C3 H3A 0.9500 . ? C4 C5 1.382(5) . ? C4 H4A 0.9500 . ? C5 C6 1.390(4) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C11 1.511(6) . ? C7 C8 1.530(5) . ? C7 H7A 1.0000 . ? C8 C9 1.511(7) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.553(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C12 1.501(6) . ? C10 H10A 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C17 1.527(5) . ? C13 C14 1.530(4) . ? C13 H13A 1.0000 . ? C14 C15 1.513(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.546(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C18 1.510(5) . ? C16 H16A 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C21 C22 1.394(4) . ? C21 C26 1.398(4) . ? C22 C23 1.397(4) . ? C23 C24 1.391(4) . ? C23 H23A 0.9500 . ? C24 C25 1.366(5) . ? C24 H24A 0.9500 . ? C25 C26 1.391(5) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C31 1.519(6) . ? C27 C28 1.520(6) . ? C27 H27A 1.0000 . ? C28 C29 1.527(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.518(5) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C32 1.516(5) . ? C30 H30A 1.0000 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C37 1.519(5) . ? C33 C34 1.524(5) . ? C33 H33A 1.0000 . ? C34 C35 1.531(7) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.532(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C38 1.512(5) . ? C36 H36A 1.0000 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Rh1 P2 86.07(3) . . ? P1 Rh1 Br2 179.32(2) . . ? P2 Rh1 Br2 93.303(19) . . ? P1 Rh1 Br1 95.53(2) . . ? P2 Rh1 Br1 176.80(2) . . ? Br2 Rh1 Br1 85.107(11) . . ? P22 Rh2 P21 86.00(3) . . ? P22 Rh2 Br1 175.87(2) . . ? P21 Rh2 Br1 96.03(2) . . ? P22 Rh2 Br2 93.15(2) . . ? P21 Rh2 Br2 174.90(2) . . ? Br1 Rh2 Br2 85.151(11) . . ? Rh2 Br1 Rh1 79.258(10) . . ? Rh1 Br2 Rh2 79.988(11) . . ? C1 P1 C7 105.98(14) . . ? C1 P1 C10 103.32(14) . . ? C7 P1 C10 94.81(16) . . ? C1 P1 Rh1 111.76(9) . . ? C7 P1 Rh1 116.85(10) . . ? C10 P1 Rh1 121.76(13) . . ? C2 P2 C13 103.84(13) . . ? C2 P2 C16 107.30(14) . . ? C13 P2 C16 94.20(15) . . ? C2 P2 Rh1 111.59(9) . . ? C13 P2 Rh1 119.76(10) . . ? C16 P2 Rh1 118.01(11) . . ? C21 P21 C30 108.22(14) . . ? C21 P21 C27 102.84(16) . . ? C30 P21 C27 93.25(17) . . ? C21 P21 Rh2 111.39(10) . . ? C30 P21 Rh2 118.96(11) . . ? C27 P21 Rh2 119.85(12) . . ? C22 P22 C33 108.51(14) . . ? C22 P22 C36 102.91(14) . . ? C33 P22 C36 93.91(15) . . ? C22 P22 Rh2 112.06(10) . . ? C33 P22 Rh2 116.83(11) . . ? C36 P22 Rh2 120.48(10) . . ? C6 C1 C2 119.7(3) . . ? C6 C1 P1 125.3(2) . . ? C2 C1 P1 115.0(2) . . ? C3 C2 C1 119.7(3) . . ? C3 C2 P2 124.8(2) . . ? C1 C2 P2 115.6(2) . . ? C4 C3 C2 120.1(3) . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 120.0 . . ? C5 C4 C3 120.4(3) . . ? C5 C4 H4A 119.8 . . ? C3 C4 H4A 119.8 . . ? C4 C5 C6 120.2(3) . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C5 C6 C1 119.9(3) . . ? C5 C6 H6A 120.0 . . ? C1 C6 H6A 120.0 . . ? C11 C7 C8 116.5(3) . . ? C11 C7 P1 114.9(3) . . ? C8 C7 P1 105.8(3) . . ? C11 C7 H7A 106.3 . . ? C8 C7 H7A 106.3 . . ? P1 C7 H7A 106.3 . . ? C9 C8 C7 107.6(3) . . ? C9 C8 H8A 110.2 . . ? C7 C8 H8A 110.2 . . ? C9 C8 H8B 110.2 . . ? C7 C8 H8B 110.2 . . ? H8A C8 H8B 108.5 . . ? C8 C9 C10 108.5(3) . . ? C8 C9 H9A 110.0 . . ? C10 C9 H9A 110.0 . . ? C8 C9 H9B 110.0 . . ? C10 C9 H9B 110.0 . . ? H9A C9 H9B 108.4 . . ? C12 C10 C9 114.9(3) . . ? C12 C10 P1 114.8(3) . . ? C9 C10 P1 103.8(3) . . ? C12 C10 H10A 107.6 . . ? C9 C10 H10A 107.6 . . ? P1 C10 H10A 107.6 . . ? C7 C11 H11A 109.5 . . ? C7 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C7 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C17 C13 C14 114.7(3) . . ? C17 C13 P2 114.6(2) . . ? C14 C13 P2 103.8(2) . . ? C17 C13 H13A 107.8 . . ? C14 C13 H13A 107.8 . . ? P2 C13 H13A 107.8 . . ? C15 C14 C13 106.6(3) . . ? C15 C14 H14A 110.4 . . ? C13 C14 H14A 110.4 . . ? C15 C14 H14B 110.4 . . ? C13 C14 H14B 110.4 . . ? H14A C14 H14B 108.6 . . ? C14 C15 C16 107.5(3) . . ? C14 C15 H15A 110.2 . . ? C16 C15 H15A 110.2 . . ? C14 C15 H15B 110.2 . . ? C16 C15 H15B 110.2 . . ? H15A C15 H15B 108.5 . . ? C18 C16 C15 116.7(3) . . ? C18 C16 P2 116.2(3) . . ? C15 C16 P2 104.8(2) . . ? C18 C16 H16A 106.1 . . ? C15 C16 H16A 106.1 . . ? P2 C16 H16A 106.1 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C22 C21 C26 119.2(3) . . ? C22 C21 P21 115.1(2) . . ? C26 C21 P21 125.7(3) . . ? C21 C22 C23 120.5(3) . . ? C21 C22 P22 115.3(2) . . ? C23 C22 P22 124.1(2) . . ? C24 C23 C22 119.4(3) . . ? C24 C23 H23A 120.3 . . ? C22 C23 H23A 120.3 . . ? C25 C24 C23 120.2(3) . . ? C25 C24 H24A 119.9 . . ? C23 C24 H24A 119.9 . . ? C24 C25 C26 121.2(3) . . ? C24 C25 H25A 119.4 . . ? C26 C25 H25A 119.4 . . ? C25 C26 C21 119.5(3) . . ? C25 C26 H26A 120.2 . . ? C21 C26 H26A 120.2 . . ? C31 C27 C28 114.2(4) . . ? C31 C27 P21 114.5(3) . . ? C28 C27 P21 105.0(3) . . ? C31 C27 H27A 107.6 . . ? C28 C27 H27A 107.6 . . ? P21 C27 H27A 107.6 . . ? C27 C28 C29 108.1(3) . . ? C27 C28 H28A 110.1 . . ? C29 C28 H28A 110.1 . . ? C27 C28 H28B 110.1 . . ? C29 C28 H28B 110.1 . . ? H28A C28 H28B 108.4 . . ? C30 C29 C28 105.9(3) . . ? C30 C29 H29A 110.6 . . ? C28 C29 H29A 110.6 . . ? C30 C29 H29B 110.6 . . ? C28 C29 H29B 110.6 . . ? H29A C29 H29B 108.7 . . ? C32 C30 C29 114.8(3) . . ? C32 C30 P21 116.5(2) . . ? C29 C30 P21 106.4(3) . . ? C32 C30 H30A 106.1 . . ? C29 C30 H30A 106.1 . . ? P21 C30 H30A 106.1 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C37 C33 C34 116.1(3) . . ? C37 C33 P22 116.2(3) . . ? C34 C33 P22 106.3(3) . . ? C37 C33 H33A 105.8 . . ? C34 C33 H33A 105.8 . . ? P22 C33 H33A 105.8 . . ? C33 C34 C35 106.6(3) . . ? C33 C34 H34A 110.4 . . ? C35 C34 H34A 110.4 . . ? C33 C34 H34B 110.4 . . ? C35 C34 H34B 110.4 . . ? H34A C34 H34B 108.6 . . ? C34 C35 C36 106.7(3) . . ? C34 C35 H35A 110.4 . . ? C36 C35 H35A 110.4 . . ? C34 C35 H35B 110.4 . . ? C36 C35 H35B 110.4 . . ? H35A C35 H35B 108.6 . . ? C38 C36 C35 116.2(3) . . ? C38 C36 P22 113.9(2) . . ? C35 C36 P22 104.2(3) . . ? C38 C36 H36A 107.4 . . ? C35 C36 H36A 107.4 . . ? P22 C36 H36A 107.4 . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P22 Rh2 Br1 Rh1 -26.1(3) . . . . ? P21 Rh2 Br1 Rh1 -145.31(2) . . . . ? Br2 Rh2 Br1 Rh1 39.681(10) . . . . ? P1 Rh1 Br1 Rh2 139.60(2) . . . . ? P2 Rh1 Br1 Rh2 -100.5(4) . . . . ? Br2 Rh1 Br1 Rh2 -40.163(11) . . . . ? P1 Rh1 Br2 Rh2 -119.8(19) . . . . ? P2 Rh1 Br2 Rh2 -142.86(2) . . . . ? Br1 Rh1 Br2 Rh2 39.921(10) . . . . ? P22 Rh2 Br2 Rh1 135.80(2) . . . . ? P21 Rh2 Br2 Rh1 -144.0(2) . . . . ? Br1 Rh2 Br2 Rh1 -40.434(10) . . . . ? P2 Rh1 P1 C1 0.08(10) . . . . ? Br2 Rh1 P1 C1 -23(2) . . . . ? Br1 Rh1 P1 C1 177.30(10) . . . . ? P2 Rh1 P1 C7 -122.22(14) . . . . ? Br2 Rh1 P1 C7 -145.3(19) . . . . ? Br1 Rh1 P1 C7 55.00(14) . . . . ? P2 Rh1 P1 C10 122.69(12) . . . . ? Br2 Rh1 P1 C10 99.6(19) . . . . ? Br1 Rh1 P1 C10 -60.09(12) . . . . ? P1 Rh1 P2 C2 -0.82(11) . . . . ? Br2 Rh1 P2 C2 178.91(11) . . . . ? Br1 Rh1 P2 C2 -121.0(4) . . . . ? P1 Rh1 P2 C13 120.68(11) . . . . ? Br2 Rh1 P2 C13 -59.59(11) . . . . ? Br1 Rh1 P2 C13 0.5(4) . . . . ? P1 Rh1 P2 C16 -125.76(13) . . . . ? Br2 Rh1 P2 C16 53.97(13) . . . . ? Br1 Rh1 P2 C16 114.1(4) . . . . ? P22 Rh2 P21 C21 0.37(10) . . . . ? Br1 Rh2 P21 C21 176.76(10) . . . . ? Br2 Rh2 P21 C21 -80.2(3) . . . . ? P22 Rh2 P21 C30 -126.54(12) . . . . ? Br1 Rh2 P21 C30 49.86(12) . . . . ? Br2 Rh2 P21 C30 152.9(2) . . . . ? P22 Rh2 P21 C27 120.36(16) . . . . ? Br1 Rh2 P21 C27 -63.25(16) . . . . ? Br2 Rh2 P21 C27 39.8(3) . . . . ? P21 Rh2 P22 C22 -2.07(10) . . . . ? Br1 Rh2 P22 C22 -121.6(3) . . . . ? Br2 Rh2 P22 C22 172.89(10) . . . . ? P21 Rh2 P22 C33 -128.14(13) . . . . ? Br1 Rh2 P22 C33 112.3(3) . . . . ? Br2 Rh2 P22 C33 46.82(13) . . . . ? P21 Rh2 P22 C36 119.14(13) . . . . ? Br1 Rh2 P22 C36 -0.4(4) . . . . ? Br2 Rh2 P22 C36 -65.90(13) . . . . ? C7 P1 C1 C6 -50.2(3) . . . . ? C10 P1 C1 C6 48.9(3) . . . . ? Rh1 P1 C1 C6 -178.5(2) . . . . ? C7 P1 C1 C2 129.3(2) . . . . ? C10 P1 C1 C2 -131.7(3) . . . . ? Rh1 P1 C1 C2 0.9(3) . . . . ? C6 C1 C2 C3 -1.9(5) . . . . ? P1 C1 C2 C3 178.6(2) . . . . ? C6 C1 C2 P2 177.8(2) . . . . ? P1 C1 C2 P2 -1.6(3) . . . . ? C13 P2 C2 C3 51.1(3) . . . . ? C16 P2 C2 C3 -47.9(3) . . . . ? Rh1 P2 C2 C3 -178.6(3) . . . . ? C13 P2 C2 C1 -128.7(2) . . . . ? C16 P2 C2 C1 132.4(2) . . . . ? Rh1 P2 C2 C1 1.7(3) . . . . ? C1 C2 C3 C4 -0.7(5) . . . . ? P2 C2 C3 C4 179.6(3) . . . . ? C2 C3 C4 C5 2.5(6) . . . . ? C3 C4 C5 C6 -1.8(6) . . . . ? C4 C5 C6 C1 -0.8(5) . . . . ? C2 C1 C6 C5 2.7(5) . . . . ? P1 C1 C6 C5 -177.9(3) . . . . ? C1 P1 C7 C11 -35.9(3) . . . . ? C10 P1 C7 C11 -141.2(3) . . . . ? Rh1 P1 C7 C11 89.4(3) . . . . ? C1 P1 C7 C8 94.1(3) . . . . ? C10 P1 C7 C8 -11.2(3) . . . . ? Rh1 P1 C7 C8 -140.6(2) . . . . ? C11 C7 C8 C9 164.0(3) . . . . ? P1 C7 C8 C9 34.9(3) . . . . ? C7 C8 C9 C10 -48.4(4) . . . . ? C8 C9 C10 C12 163.7(3) . . . . ? C8 C9 C10 P1 37.5(3) . . . . ? C1 P1 C10 C12 111.7(3) . . . . ? C7 P1 C10 C12 -140.6(3) . . . . ? Rh1 P1 C10 C12 -14.8(3) . . . . ? C1 P1 C10 C9 -122.1(2) . . . . ? C7 P1 C10 C9 -14.4(3) . . . . ? Rh1 P1 C10 C9 111.4(3) . . . . ? C2 P2 C13 C17 104.7(3) . . . . ? C16 P2 C13 C17 -146.4(3) . . . . ? Rh1 P2 C13 C17 -20.6(3) . . . . ? C2 P2 C13 C14 -129.4(2) . . . . ? C16 P2 C13 C14 -20.5(2) . . . . ? Rh1 P2 C13 C14 105.3(2) . . . . ? C17 C13 C14 C15 169.6(3) . . . . ? P2 C13 C14 C15 43.7(3) . . . . ? C13 C14 C15 C16 -51.8(4) . . . . ? C14 C15 C16 C18 163.9(3) . . . . ? C14 C15 C16 P2 33.8(3) . . . . ? C2 P2 C16 C18 -31.6(3) . . . . ? C13 P2 C16 C18 -137.5(3) . . . . ? Rh1 P2 C16 C18 95.4(3) . . . . ? C2 P2 C16 C15 98.8(2) . . . . ? C13 P2 C16 C15 -7.1(3) . . . . ? Rh1 P2 C16 C15 -134.2(2) . . . . ? C30 P21 C21 C22 134.5(2) . . . . ? C27 P21 C21 C22 -127.6(2) . . . . ? Rh2 P21 C21 C22 2.0(2) . . . . ? C30 P21 C21 C26 -45.8(3) . . . . ? C27 P21 C21 C26 52.0(3) . . . . ? Rh2 P21 C21 C26 -178.4(2) . . . . ? C26 C21 C22 C23 -0.8(4) . . . . ? P21 C21 C22 C23 178.9(2) . . . . ? C26 C21 C22 P22 176.7(2) . . . . ? P21 C21 C22 P22 -3.7(3) . . . . ? C33 P22 C22 C21 134.4(2) . . . . ? C36 P22 C22 C21 -126.9(2) . . . . ? Rh2 P22 C22 C21 4.0(2) . . . . ? C33 P22 C22 C23 -48.2(3) . . . . ? C36 P22 C22 C23 50.4(3) . . . . ? Rh2 P22 C22 C23 -178.7(2) . . . . ? C21 C22 C23 C24 1.5(4) . . . . ? P22 C22 C23 C24 -175.7(2) . . . . ? C22 C23 C24 C25 -1.5(5) . . . . ? C23 C24 C25 C26 0.9(5) . . . . ? C24 C25 C26 C21 -0.2(5) . . . . ? C22 C21 C26 C25 0.1(5) . . . . ? P21 C21 C26 C25 -179.5(2) . . . . ? C21 P21 C27 C31 111.2(4) . . . . ? C30 P21 C27 C31 -139.2(4) . . . . ? Rh2 P21 C27 C31 -13.0(4) . . . . ? C21 P21 C27 C28 -122.8(3) . . . . ? C30 P21 C27 C28 -13.2(3) . . . . ? Rh2 P21 C27 C28 113.0(3) . . . . ? C31 C27 C28 C29 164.1(4) . . . . ? P21 C27 C28 C29 38.0(4) . . . . ? C27 C28 C29 C30 -50.4(4) . . . . ? C28 C29 C30 C32 168.3(3) . . . . ? C28 C29 C30 P21 38.0(4) . . . . ? C21 P21 C30 C32 -39.0(3) . . . . ? C27 P21 C30 C32 -143.7(3) . . . . ? Rh2 P21 C30 C32 89.4(3) . . . . ? C21 P21 C30 C29 90.4(3) . . . . ? C27 P21 C30 C29 -14.3(3) . . . . ? Rh2 P21 C30 C29 -141.2(2) . . . . ? C22 P22 C33 C37 -35.1(3) . . . . ? C36 P22 C33 C37 -140.1(3) . . . . ? Rh2 P22 C33 C37 92.7(3) . . . . ? C22 P22 C33 C34 95.7(3) . . . . ? C36 P22 C33 C34 -9.3(3) . . . . ? Rh2 P22 C33 C34 -136.4(2) . . . . ? C37 C33 C34 C35 165.9(3) . . . . ? P22 C33 C34 C35 34.9(4) . . . . ? C33 C34 C35 C36 -51.0(4) . . . . ? C34 C35 C36 C38 168.1(3) . . . . ? C34 C35 C36 P22 41.9(4) . . . . ? C22 P22 C36 C38 103.9(3) . . . . ? C33 P22 C36 C38 -146.1(3) . . . . ? Rh2 P22 C36 C38 -21.7(3) . . . . ? C22 P22 C36 C35 -128.6(2) . . . . ? C33 P22 C36 C35 -18.6(3) . . . . ? Rh2 P22 C36 C35 105.9(2) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.474 _refine_diff_density_min -0.712 _refine_diff_density_rms 0.063 # Attachment 'ks1102 BISP OH Cluster fertig.cif' data_ks1102absn _database_code_depnum_ccdc_archive 'CCDC 883479' #TrackingRef 'ks1102 BISP OH Cluster fertig.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H86 B F4 O2 P6 Rh3' _chemical_formula_weight 1132.41 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 12.416(3) _cell_length_b 12.444(3) _cell_length_c 18.186(4) _cell_angle_alpha 95.81(3) _cell_angle_beta 94.37(3) _cell_angle_gamma 111.98(3) _cell_volume 2572.3(9) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 38163 _cell_measurement_theta_min 1.78 _cell_measurement_theta_max 27.25 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.217 _exptl_crystal_size_min 0.200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1168 _exptl_absorpt_coefficient_mu 1.180 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6973 _exptl_absorpt_correction_T_max 0.8885 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 120 mm ; _diffrn_reflns_number 33425 _diffrn_reflns_av_R_equivalents 0.0253 _diffrn_reflns_av_sigmaI/netI 0.0450 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17398 _reflns_number_gt 14749 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.037(16) _refine_ls_number_reflns 17398 _refine_ls_number_parameters 931 _refine_ls_number_restraints 95 _refine_ls_R_factor_all 0.0324 _refine_ls_R_factor_gt 0.0256 _refine_ls_wR_factor_ref 0.0520 _refine_ls_wR_factor_gt 0.0513 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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 0.26058(3) 0.74938(3) 0.857689(19) 0.01953(10) Uani 1 1 d . . . Rh2 Rh 0.35533(3) 0.95566(3) 0.76892(2) 0.02109(9) Uani 1 1 d . . . Rh3 Rh 0.46703(3) 0.77210(3) 0.768364(19) 0.02047(10) Uani 1 1 d . . . Rh4 Rh 0.74241(3) 0.23674(3) 0.339015(19) 0.02032(10) Uani 1 1 d . . . Rh5 Rh 0.86067(3) 0.45344(3) 0.26228(2) 0.02311(9) Uani 1 1 d . . . Rh6 Rh 0.98260(3) 0.28270(3) 0.285918(19) 0.01965(10) Uani 1 1 d . . . P1 P 0.23589(11) 0.77251(11) 0.97457(6) 0.0264(3) Uani 1 1 d . . . P2 P 0.10142(11) 0.59192(11) 0.84827(7) 0.0264(3) Uani 1 1 d . . . P3 P 0.45654(11) 1.14311(12) 0.79548(7) 0.0303(3) Uani 1 1 d . . . P4 P 0.24890(12) 1.00355(12) 0.68767(7) 0.0309(3) Uani 1 1 d . . . P5 P 0.63166(11) 0.76693(12) 0.81580(7) 0.0277(3) Uani 1 1 d . . . P6 P 0.49139(11) 0.67590(12) 0.66810(7) 0.0273(3) Uani 1 1 d . . . P21 P 0.67980(11) 0.24701(11) 0.44715(6) 0.0256(3) Uani 1 1 d . . . P22 P 0.58953(11) 0.07290(11) 0.31178(7) 0.0285(3) Uani 1 1 d . . . P23 P 0.94487(13) 0.64209(12) 0.29686(8) 0.0354(3) Uani 1 1 d . . . P24 P 0.77778(13) 0.49779(14) 0.16621(8) 0.0367(3) Uani 1 1 d . . . P25 P 1.13362(11) 0.28655(12) 0.35695(7) 0.0262(3) Uani 1 1 d . . . P26 P 1.04851(11) 0.20154(11) 0.19774(6) 0.0250(3) Uani 1 1 d . . . O1 O 0.4292(3) 0.8837(3) 0.85186(16) 0.0208(7) Uani 1 1 d . . . O2 O 0.2930(3) 0.7673(3) 0.74385(16) 0.0211(7) Uani 1 1 d . . . O21 O 0.9095(3) 0.3808(3) 0.35603(16) 0.0196(7) Uani 1 1 d . . . O22 O 0.8143(3) 0.2685(3) 0.23561(16) 0.0201(7) Uani 1 1 d . . . C1 C 0.1192(5) 0.6459(5) 1.0014(3) 0.0397(14) Uani 1 1 d . . . H1A H 0.1531 0.5925 1.0211 0.048 Uiso 1 1 calc R . . H1B H 0.0810 0.6726 1.0412 0.048 Uiso 1 1 calc R . . C2 C 0.0281(5) 0.5804(5) 0.9334(3) 0.0369(13) Uani 1 1 d . . . H2A H -0.0320 0.6147 0.9291 0.044 Uiso 1 1 calc R . . H2B H -0.0114 0.4971 0.9396 0.044 Uiso 1 1 calc R . . C3 C 0.3555(5) 0.7939(6) 1.0466(3) 0.0426(14) Uani 1 1 d . . . H3A H 0.3301 0.8026 1.0958 0.064 Uiso 1 1 calc R . . H3B H 0.4229 0.8645 1.0415 0.064 Uiso 1 1 calc R . . H3C H 0.3776 0.7259 1.0412 0.064 Uiso 1 1 calc R . . C4 C 0.1931(5) 0.8988(5) 1.0012(3) 0.0340(12) Uani 1 1 d . . . C5 C 0.0764(5) 0.8778(6) 0.9581(3) 0.0463(15) Uani 1 1 d . . . H5A H 0.0536 0.9436 0.9723 0.070 Uiso 1 1 calc R . . H5B H 0.0171 0.8054 0.9693 0.070 Uiso 1 1 calc R . . H5C H 0.0830 0.8709 0.9046 0.070 Uiso 1 1 calc R . . C6 C 0.2855(5) 1.0082(5) 0.9784(3) 0.0438(14) Uani 1 1 d . . . H6A H 0.2654 1.0761 0.9917 0.066 Uiso 1 1 calc R . . H6B H 0.2877 0.9965 0.9246 0.066 Uiso 1 1 calc R . . H6C H 0.3625 1.0219 1.0046 0.066 Uiso 1 1 calc R . . C7 C 0.1850(6) 0.9221(6) 1.0844(3) 0.0489(15) Uani 1 1 d . . . H7A H 0.1614 0.9886 1.0940 0.073 Uiso 1 1 calc R . . H7B H 0.2616 0.9402 1.1127 0.073 Uiso 1 1 calc R . . H7C H 0.1270 0.8526 1.0998 0.073 Uiso 1 1 calc R . . C8 C -0.0194(5) 0.5742(6) 0.7782(3) 0.0427(15) Uani 1 1 d . . . H8A H -0.0847 0.5002 0.7802 0.064 Uiso 1 1 calc R . . H8B H 0.0066 0.5738 0.7287 0.064 Uiso 1 1 calc R . . H8C H -0.0450 0.6393 0.7881 0.064 Uiso 1 1 calc R . . C9 C 0.1238(5) 0.4519(5) 0.8303(3) 0.0381(13) Uani 1 1 d . . . C10 C 0.0083(6) 0.3423(5) 0.8162(5) 0.066(2) Uani 1 1 d . . . H10A H 0.0260 0.2720 0.8076 0.099 Uiso 1 1 calc R . . H10B H -0.0401 0.3468 0.7724 0.099 Uiso 1 1 calc R . . H10C H -0.0341 0.3388 0.8598 0.099 Uiso 1 1 calc R . . C11 C 0.2005(6) 0.4426(6) 0.8973(3) 0.0526(16) Uani 1 1 d . . . H11A H 0.2130 0.3694 0.8885 0.079 Uiso 1 1 calc R . . H11B H 0.1615 0.4435 0.9421 0.079 Uiso 1 1 calc R . . H11C H 0.2761 0.5091 0.9041 0.079 Uiso 1 1 calc R . . C12 C 0.1910(5) 0.4579(5) 0.7620(3) 0.0451(15) Uani 1 1 d . . . H12A H 0.2045 0.3855 0.7515 0.068 Uiso 1 1 calc R . . H12B H 0.2664 0.5247 0.7723 0.068 Uiso 1 1 calc R . . H12C H 0.1449 0.4674 0.7187 0.068 Uiso 1 1 calc R . . C13 C 0.3885(5) 1.2310(5) 0.7486(3) 0.0452(15) Uani 1 1 d . . . H13A H 0.3397 1.2545 0.7822 0.054 Uiso 1 1 calc R . . H13B H 0.4504 1.3029 0.7373 0.054 Uiso 1 1 calc R . . C14 C 0.3131(5) 1.1610(5) 0.6768(3) 0.0413(14) Uani 1 1 d . . . H14A H 0.3614 1.1719 0.6352 0.050 Uiso 1 1 calc R . . H14B H 0.2498 1.1891 0.6652 0.050 Uiso 1 1 calc R . . C15 C 0.4855(6) 1.2149(5) 0.8910(3) 0.0465(15) Uani 1 1 d . . . H15A H 0.5318 1.2986 0.8926 0.070 Uiso 1 1 calc R . . H15B H 0.5292 1.1805 0.9215 0.070 Uiso 1 1 calc R . . H15C H 0.4112 1.2042 0.9104 0.070 Uiso 1 1 calc R . . C16 C 0.6055(5) 1.1865(5) 0.7644(4) 0.0453(14) Uani 1 1 d . . . C17 C 0.6771(6) 1.3196(6) 0.7801(6) 0.087(3) Uani 1 1 d . . . H17A H 0.7539 1.3372 0.7627 0.130 Uiso 1 1 calc R . . H17B H 0.6876 1.3458 0.8338 0.130 Uiso 1 1 calc R . . H17C H 0.6355 1.3603 0.7538 0.130 Uiso 1 1 calc R . . C18 C 0.5907(6) 1.1465(7) 0.6803(4) 0.063(2) Uani 1 1 d . . . H18A H 0.6679 1.1683 0.6629 0.094 Uiso 1 1 calc R . . H18B H 0.5458 1.1844 0.6541 0.094 Uiso 1 1 calc R . . H18C H 0.5489 1.0614 0.6700 0.094 Uiso 1 1 calc R . . C19 C 0.6702(5) 1.1225(6) 0.8047(4) 0.0531(16) Uani 1 1 d . . . H19A H 0.7486 1.1436 0.7892 0.080 Uiso 1 1 calc R . . H19B H 0.6267 1.0378 0.7921 0.080 Uiso 1 1 calc R . . H19C H 0.6770 1.1448 0.8586 0.080 Uiso 1 1 calc R . . C20 C 0.2240(6) 0.9343(6) 0.5917(3) 0.0534(16) Uani 1 1 d . . . H20A H 0.1751 0.9639 0.5617 0.080 Uiso 1 1 calc R . . H20B H 0.1843 0.8494 0.5896 0.080 Uiso 1 1 calc R . . H20C H 0.2993 0.9522 0.5721 0.080 Uiso 1 1 calc R . . C22 C 0.0981(5) 0.9773(6) 0.7115(3) 0.0449(14) Uani 1 1 d . . . C23 C 0.1095(6) 1.0574(6) 0.7845(4) 0.0560(17) Uani 1 1 d . . . H23A H 0.0314 1.0458 0.7980 0.084 Uiso 1 1 calc R . . H23B H 0.1505 1.1393 0.7776 0.084 Uiso 1 1 calc R . . H23C H 0.1540 1.0382 0.8243 0.084 Uiso 1 1 calc R . . C24 C 0.0432(5) 0.8500(6) 0.7239(4) 0.0513(16) Uani 1 1 d . . . H24A H -0.0365 0.8326 0.7365 0.077 Uiso 1 1 calc R . . H24B H 0.0902 0.8362 0.7649 0.077 Uiso 1 1 calc R . . H24C H 0.0404 0.7991 0.6784 0.077 Uiso 1 1 calc R . . C25 C 0.0200(6) 1.0024(8) 0.6507(5) 0.075(2) Uani 1 1 d . . . H25A H -0.0572 0.9877 0.6668 0.112 Uiso 1 1 calc R . . H25B H 0.0113 0.9511 0.6042 0.112 Uiso 1 1 calc R . . H25C H 0.0564 1.0843 0.6426 0.112 Uiso 1 1 calc R . . C26 C 0.7024(5) 0.7074(5) 0.7465(3) 0.0394(13) Uani 1 1 d . . . H26A H 0.7601 0.7724 0.7256 0.047 Uiso 1 1 calc R . . H26B H 0.7448 0.6644 0.7707 0.047 Uiso 1 1 calc R . . C27 C 0.6115(5) 0.6251(6) 0.6840(3) 0.0418(14) Uani 1 1 d . . . H27A H 0.5803 0.5449 0.6974 0.050 Uiso 1 1 calc R . . H27B H 0.6484 0.6229 0.6377 0.050 Uiso 1 1 calc R . . C28 C 0.7522(5) 0.9022(5) 0.8561(4) 0.0445(15) Uani 1 1 d . . . H28A H 0.8192 0.8846 0.8744 0.067 Uiso 1 1 calc R . . H28B H 0.7278 0.9407 0.8976 0.067 Uiso 1 1 calc R . . H28C H 0.7746 0.9543 0.8181 0.067 Uiso 1 1 calc R . . C29 C 0.6139(5) 0.6723(5) 0.8915(3) 0.0409(13) Uani 1 1 d . . . C30 C 0.7312(6) 0.6781(7) 0.9297(4) 0.066(2) Uani 1 1 d . . . H30A H 0.7166 0.6276 0.9688 0.099 Uiso 1 1 calc R . . H30B H 0.7791 0.7589 0.9517 0.099 Uiso 1 1 calc R . . H30C H 0.7727 0.6514 0.8928 0.099 Uiso 1 1 calc R . . C31 C 0.5398(6) 0.5471(6) 0.8581(4) 0.0569(17) Uani 1 1 d . . . H31A H 0.5295 0.4964 0.8970 0.085 Uiso 1 1 calc R . . H31B H 0.5789 0.5216 0.8191 0.085 Uiso 1 1 calc R . . H31C H 0.4632 0.5424 0.8364 0.085 Uiso 1 1 calc R . . C33 C 0.3719(5) 0.5406(5) 0.6256(3) 0.0367(13) Uani 1 1 d . . . H33A H 0.3955 0.5073 0.5814 0.055 Uiso 1 1 calc R . . H33B H 0.3027 0.5573 0.6109 0.055 Uiso 1 1 calc R . . H33C H 0.3533 0.4846 0.6615 0.055 Uiso 1 1 calc R . . C32 C 0.5496(6) 0.7134(6) 0.9497(3) 0.0490(15) Uani 1 1 d . . . H32A H 0.5395 0.6655 0.9902 0.073 Uiso 1 1 calc R . . H32B H 0.4727 0.7055 0.9264 0.073 Uiso 1 1 calc R . . H32C H 0.5954 0.7956 0.9698 0.073 Uiso 1 1 calc R . . C34 C 0.5280(5) 0.7608(5) 0.5878(3) 0.0375(13) Uani 1 1 d . . . C35 C 0.5341(6) 0.6877(6) 0.5172(3) 0.0556(17) Uani 1 1 d . . . H35A H 0.5526 0.7367 0.4773 0.083 Uiso 1 1 calc R . . H35B H 0.4584 0.6226 0.5023 0.083 Uiso 1 1 calc R . . H35C H 0.5951 0.6569 0.5264 0.083 Uiso 1 1 calc R . . C36 C 0.6461(5) 0.8652(6) 0.6114(4) 0.0500(16) Uani 1 1 d . . . H36A H 0.6670 0.9105 0.5700 0.075 Uiso 1 1 calc R . . H36B H 0.7070 0.8359 0.6248 0.075 Uiso 1 1 calc R . . H36C H 0.6391 0.9152 0.6544 0.075 Uiso 1 1 calc R . . C37 C 0.4322(6) 0.8088(6) 0.5733(3) 0.0463(15) Uani 1 1 d . . . H37A H 0.4477 0.8531 0.5310 0.070 Uiso 1 1 calc R . . H37B H 0.4320 0.8603 0.6177 0.070 Uiso 1 1 calc R . . H37C H 0.3558 0.7436 0.5619 0.070 Uiso 1 1 calc R . . C41 C 0.5586(5) 0.1128(5) 0.4596(3) 0.0419(15) Uani 1 1 d . . . H41A H 0.5896 0.0611 0.4842 0.050 Uiso 1 1 calc R . . H41B H 0.5059 0.1324 0.4918 0.050 Uiso 1 1 calc R . . C42 C 0.4898(5) 0.0489(5) 0.3837(3) 0.0383(13) Uani 1 1 d . . . H42A H 0.4280 0.0785 0.3708 0.046 Uiso 1 1 calc R . . H42B H 0.4515 -0.0360 0.3863 0.046 Uiso 1 1 calc R . . C43 C 0.7792(5) 0.2706(6) 0.5315(3) 0.0393(13) Uani 1 1 d . . . H43A H 0.7382 0.2733 0.5752 0.059 Uiso 1 1 calc R . . H43B H 0.8463 0.3449 0.5337 0.059 Uiso 1 1 calc R . . H43C H 0.8069 0.2064 0.5311 0.059 Uiso 1 1 calc R . . C44 C 0.6246(4) 0.3666(5) 0.4634(3) 0.0331(12) Uani 1 1 d . . . C45 C 0.5212(5) 0.3433(6) 0.4038(3) 0.0454(15) Uani 1 1 d . . . H45A H 0.4915 0.4058 0.4115 0.068 Uiso 1 1 calc R . . H45B H 0.4589 0.2679 0.4074 0.068 Uiso 1 1 calc R . . H45C H 0.5473 0.3413 0.3543 0.068 Uiso 1 1 calc R . . C46 C 0.7223(5) 0.4806(5) 0.4550(3) 0.0422(14) Uani 1 1 d . . . H46A H 0.6953 0.5449 0.4631 0.063 Uiso 1 1 calc R . . H46B H 0.7450 0.4759 0.4047 0.063 Uiso 1 1 calc R . . H46C H 0.7898 0.4947 0.4917 0.063 Uiso 1 1 calc R . . C47 C 0.5831(6) 0.3760(6) 0.5405(3) 0.0532(17) Uani 1 1 d . . . H47A H 0.5553 0.4400 0.5459 0.080 Uiso 1 1 calc R . . H47B H 0.6484 0.3915 0.5793 0.080 Uiso 1 1 calc R . . H47C H 0.5193 0.3023 0.5454 0.080 Uiso 1 1 calc R . . C48 C 0.4883(5) 0.0526(5) 0.2287(3) 0.0436(15) Uani 1 1 d . . . H48A H 0.4244 -0.0246 0.2239 0.065 Uiso 1 1 calc R . . H48B H 0.5299 0.0579 0.1847 0.065 Uiso 1 1 calc R . . H48C H 0.4561 0.1135 0.2328 0.065 Uiso 1 1 calc R . . C49 C 0.6242(5) -0.0612(5) 0.3010(3) 0.0399(14) Uani 1 1 d . . . C50 C 0.5155(6) -0.1745(6) 0.2762(5) 0.066(2) Uani 1 1 d . . . H50A H 0.5389 -0.2416 0.2723 0.099 Uiso 1 1 calc R . . H50B H 0.4782 -0.1705 0.2277 0.099 Uiso 1 1 calc R . . H50C H 0.4600 -0.1836 0.3130 0.099 Uiso 1 1 calc R . . C51 C 0.6845(6) -0.0687(6) 0.3750(4) 0.0573(18) Uani 1 1 d . . . H51A H 0.7028 -0.1390 0.3706 0.086 Uiso 1 1 calc R . . H51B H 0.6326 -0.0727 0.4135 0.086 Uiso 1 1 calc R . . H51C H 0.7571 0.0008 0.3887 0.086 Uiso 1 1 calc R . . C52 C 0.7088(6) -0.0461(6) 0.2425(4) 0.0557(17) Uani 1 1 d . . . H52A H 0.7292 -0.1150 0.2355 0.084 Uiso 1 1 calc R . . H52B H 0.7800 0.0239 0.2592 0.084 Uiso 1 1 calc R . . H52C H 0.6716 -0.0375 0.1952 0.084 Uiso 1 1 calc R . . C53 C 0.8895(6) 0.7258(6) 0.2373(4) 0.062(2) Uani 1 1 d . . . H53A H 0.8271 0.7437 0.2600 0.074 Uiso 1 1 calc R . . H53B H 0.9537 0.8008 0.2328 0.074 Uiso 1 1 calc R . . C54 C 0.8408(6) 0.6551(7) 0.1601(4) 0.062(2) Uani 1 1 d . . . H54A H 0.9043 0.6716 0.1279 0.075 Uiso 1 1 calc R . . H54B H 0.7798 0.6789 0.1372 0.075 Uiso 1 1 calc R . . C55 C 0.9307(7) 0.7045(6) 0.3884(4) 0.064(2) Uani 1 1 d . . . H55A H 0.9730 0.7897 0.3949 0.096 Uiso 1 1 calc R . . H55B H 0.9636 0.6715 0.4267 0.096 Uiso 1 1 calc R . . H55C H 0.8478 0.6862 0.3931 0.096 Uiso 1 1 calc R . . C56 C 1.1067(5) 0.7021(5) 0.2939(3) 0.0376(13) Uani 1 1 d . . . C57 C 1.1587(5) 0.6391(6) 0.3446(4) 0.0528(17) Uani 1 1 d . . . H57A H 1.2438 0.6688 0.3442 0.079 Uiso 1 1 calc R . . H57B H 1.1248 0.5549 0.3268 0.079 Uiso 1 1 calc R . . H57C H 1.1412 0.6530 0.3955 0.079 Uiso 1 1 calc R . . C58 C 1.1657(6) 0.8331(5) 0.3178(4) 0.0605(19) Uani 1 1 d . . . H58A H 1.2499 0.8583 0.3150 0.091 Uiso 1 1 calc R . . H58B H 1.1526 0.8521 0.3691 0.091 Uiso 1 1 calc R . . H58C H 1.1327 0.8735 0.2847 0.091 Uiso 1 1 calc R . . C59 C 1.1300(6) 0.6736(6) 0.2151(3) 0.0528(17) Uani 1 1 d . . . H59A H 1.2146 0.7044 0.2128 0.079 Uiso 1 1 calc R . . H59B H 1.0931 0.7096 0.1809 0.079 Uiso 1 1 calc R . . H59C H 1.0974 0.5886 0.2005 0.079 Uiso 1 1 calc R . . C60 C 0.7873(6) 0.4366(8) 0.0731(3) 0.062(2) Uani 1 1 d . . . H60A H 0.7461 0.4647 0.0363 0.093 Uiso 1 1 calc R . . H60B H 0.7513 0.3510 0.0678 0.093 Uiso 1 1 calc R . . H60C H 0.8697 0.4611 0.0649 0.093 Uiso 1 1 calc R . . C61 C 0.6159(5) 0.4605(6) 0.1667(3) 0.0453(14) Uani 1 1 d . . . C62 C 0.5994(6) 0.5311(7) 0.2341(4) 0.0603(19) Uani 1 1 d . . . H62A H 0.5157 0.5131 0.2354 0.090 Uiso 1 1 calc R . . H62B H 0.6400 0.6147 0.2314 0.090 Uiso 1 1 calc R . . H62C H 0.6317 0.5115 0.2793 0.090 Uiso 1 1 calc R . . C63 C 0.5607(6) 0.3316(6) 0.1733(4) 0.0527(17) Uani 1 1 d . . . H63A H 0.4762 0.3085 0.1740 0.079 Uiso 1 1 calc R . . H63B H 0.5952 0.3166 0.2195 0.079 Uiso 1 1 calc R . . H63C H 0.5749 0.2860 0.1306 0.079 Uiso 1 1 calc R . . C64 C 0.5589(6) 0.4834(8) 0.0959(4) 0.069(2) Uani 1 1 d . . . H64A H 0.4753 0.4634 0.0992 0.104 Uiso 1 1 calc R . . H64B H 0.5684 0.4353 0.0527 0.104 Uiso 1 1 calc R . . H64C H 0.5962 0.5664 0.0903 0.104 Uiso 1 1 calc R . . C65 C 1.2352(4) 0.2417(5) 0.3048(3) 0.0357(13) Uani 1 1 d . . . H65A H 1.2985 0.3118 0.2927 0.043 Uiso 1 1 calc R . . H65B H 1.2712 0.2001 0.3359 0.043 Uiso 1 1 calc R . . C66 C 1.1690(5) 0.1610(5) 0.2327(3) 0.0331(13) Uani 1 1 d . . . H66A H 1.1373 0.0787 0.2425 0.040 Uiso 1 1 calc R . . H66B H 1.2233 0.1678 0.1947 0.040 Uiso 1 1 calc R . . C67 C 1.2331(5) 0.4249(5) 0.4105(3) 0.0385(14) Uani 1 1 d . . . H67A H 1.2962 0.4125 0.4394 0.058 Uiso 1 1 calc R . . H67B H 1.1901 0.4552 0.4444 0.058 Uiso 1 1 calc R . . H67C H 1.2665 0.4816 0.3764 0.058 Uiso 1 1 calc R . . C68 C 1.0960(5) 0.1868(5) 0.4295(3) 0.0360(12) Uani 1 1 d . . . C69 C 1.2018(6) 0.1952(7) 0.4823(4) 0.063(2) Uani 1 1 d . . . H69A H 1.1756 0.1410 0.5188 0.094 Uiso 1 1 calc R . . H69B H 1.2409 0.2753 0.5083 0.094 Uiso 1 1 calc R . . H69C H 1.2567 0.1746 0.4536 0.094 Uiso 1 1 calc R . . C70 C 1.0353(6) 0.0618(6) 0.3909(4) 0.0557(17) Uani 1 1 d . . . H70A H 1.0147 0.0085 0.4283 0.084 Uiso 1 1 calc R . . H70B H 1.0879 0.0421 0.3595 0.084 Uiso 1 1 calc R . . H70C H 0.9640 0.0540 0.3598 0.084 Uiso 1 1 calc R . . C71 C 1.0101(6) 0.2163(6) 0.4750(3) 0.0477(15) Uani 1 1 d . . . H71A H 0.9894 0.1648 0.5134 0.072 Uiso 1 1 calc R . . H71B H 0.9393 0.2051 0.4421 0.072 Uiso 1 1 calc R . . H71C H 1.0464 0.2980 0.4986 0.072 Uiso 1 1 calc R . . C72 C 0.9496(5) 0.0637(5) 0.1433(3) 0.0381(13) Uani 1 1 d . . . H72A H 0.9913 0.0379 0.1062 0.057 Uiso 1 1 calc R . . H72B H 0.8828 0.0748 0.1181 0.057 Uiso 1 1 calc R . . H72C H 0.9217 0.0043 0.1765 0.057 Uiso 1 1 calc R . . C73 C 1.1098(5) 0.2985(5) 0.1255(3) 0.0367(12) Uani 1 1 d . . . C74 C 1.2136(5) 0.4052(6) 0.1638(4) 0.0528(17) Uani 1 1 d . . . H74A H 1.2470 0.4569 0.1271 0.079 Uiso 1 1 calc R . . H74B H 1.2730 0.3802 0.1863 0.079 Uiso 1 1 calc R . . H74C H 1.1878 0.4473 0.2026 0.079 Uiso 1 1 calc R . . C75 C 1.0134(5) 0.3372(5) 0.0959(3) 0.0399(13) Uani 1 1 d . . . H75A H 1.0411 0.3873 0.0574 0.060 Uiso 1 1 calc R . . H75B H 0.9934 0.3811 0.1369 0.060 Uiso 1 1 calc R . . H75C H 0.9439 0.2682 0.0745 0.060 Uiso 1 1 calc R . . C76 C 1.1460(7) 0.2344(7) 0.0607(3) 0.062(2) Uani 1 1 d . . . H76A H 1.1762 0.2876 0.0242 0.093 Uiso 1 1 calc R . . H76B H 1.0779 0.1660 0.0367 0.093 Uiso 1 1 calc R . . H76C H 1.2071 0.2090 0.0801 0.093 Uiso 1 1 calc R . . B1 B 0.0448(4) 0.5639(4) 0.5704(2) 0.053(2) Uani 1 1 d DU . . F1 F 0.0453(7) 0.5111(8) 0.5028(3) 0.046(3) Uiso 0.426(10) 1 d PD A 1 F2 F -0.0276(8) 0.4866(7) 0.6112(4) 0.095(4) Uiso 0.426(10) 1 d PD A 1 F3 F -0.0067(8) 0.6475(7) 0.5609(5) 0.091(4) Uiso 0.426(10) 1 d PD A 1 F4 F 0.1501(5) 0.6227(7) 0.6097(4) 0.044(3) Uiso 0.426(10) 1 d PD A 1 F1' F 0.0371(6) 0.5343(6) 0.4953(2) 0.046(2) Uiso 0.574(10) 1 d PD A 2 F2' F 0.0455(6) 0.4618(5) 0.6017(3) 0.074(3) Uiso 0.574(10) 1 d PD A 2 F3' F -0.0468(4) 0.5823(5) 0.5909(3) 0.056(2) Uiso 0.574(10) 1 d PD A 2 F4' F 0.1495(4) 0.6506(5) 0.5979(3) 0.054(2) Uiso 0.574(10) 1 d PD A 2 B2 B 0.6761(4) 0.0716(4) 0.0299(2) 0.055(2) Uani 1 1 d DU . . F5 F 0.5669(5) 0.0170(8) -0.0064(5) 0.043(3) Uiso 0.400(11) 1 d PD B 3 F6 F 0.6781(7) 0.1171(8) 0.1004(3) 0.042(3) Uiso 0.400(11) 1 d PD B 3 F7 F 0.7350(9) 0.1677(7) -0.0088(4) 0.079(4) Uiso 0.400(11) 1 d PD B 3 F8 F 0.7386(9) 0.0031(9) 0.0253(6) 0.090(5) Uiso 0.400(11) 1 d PD B 3 F5' F 0.5753(4) 0.0383(6) -0.0171(3) 0.048(2) Uiso 0.600(11) 1 d PD B 4 F6' F 0.6760(6) 0.1429(6) 0.0921(3) 0.055(2) Uiso 0.600(11) 1 d PD B 4 F7' F 0.7709(4) 0.1167(6) -0.0031(3) 0.060(2) Uiso 0.600(11) 1 d PD B 4 F8' F 0.6778(7) -0.0330(5) 0.0553(4) 0.083(3) Uiso 0.600(11) 1 d PD B 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0184(2) 0.0183(2) 0.0198(2) 0.00195(16) 0.00290(16) 0.00483(17) Rh2 0.01946(18) 0.0179(2) 0.02501(18) 0.00485(15) 0.00133(15) 0.00597(15) Rh3 0.0176(2) 0.0206(2) 0.0225(2) 0.00037(17) 0.00104(16) 0.00746(17) Rh4 0.0184(2) 0.0202(2) 0.0201(2) 0.00162(16) 0.00188(16) 0.00528(17) Rh5 0.0237(2) 0.0213(2) 0.02686(19) 0.00704(15) 0.00365(15) 0.01044(16) Rh6 0.0193(2) 0.0208(2) 0.0193(2) 0.00058(16) 0.00074(16) 0.00912(17) P1 0.0293(7) 0.0273(7) 0.0229(6) 0.0035(5) 0.0064(5) 0.0108(5) P2 0.0226(6) 0.0223(7) 0.0307(6) 0.0051(5) 0.0069(5) 0.0035(5) P3 0.0267(7) 0.0193(7) 0.0434(7) 0.0067(5) 0.0041(6) 0.0066(6) P4 0.0300(7) 0.0293(7) 0.0356(7) 0.0124(5) 0.0004(6) 0.0125(6) P5 0.0211(6) 0.0297(7) 0.0333(6) 0.0004(5) -0.0003(5) 0.0124(5) P6 0.0269(7) 0.0274(7) 0.0275(6) -0.0011(5) 0.0058(5) 0.0112(5) P21 0.0226(6) 0.0292(7) 0.0231(6) 0.0038(5) 0.0052(5) 0.0073(5) P22 0.0240(6) 0.0231(7) 0.0317(6) -0.0004(5) 0.0033(5) 0.0025(5) P23 0.0361(8) 0.0212(7) 0.0521(8) 0.0083(6) 0.0126(6) 0.0124(6) P24 0.0362(8) 0.0456(9) 0.0398(7) 0.0222(6) 0.0084(6) 0.0241(7) P25 0.0233(6) 0.0308(7) 0.0260(6) 0.0013(5) -0.0018(5) 0.0137(5) P26 0.0267(6) 0.0271(7) 0.0242(6) -0.0001(5) 0.0025(5) 0.0146(5) O1 0.0175(15) 0.0199(18) 0.0248(15) 0.0030(13) 0.0029(13) 0.0069(13) O2 0.0210(16) 0.0203(18) 0.0213(15) 0.0040(12) 0.0024(12) 0.0071(13) O21 0.0167(15) 0.0190(17) 0.0215(15) 0.0002(12) 0.0019(12) 0.0058(13) O22 0.0209(16) 0.0220(18) 0.0195(14) 0.0027(12) 0.0009(12) 0.0109(13) C1 0.048(3) 0.038(3) 0.033(3) 0.009(2) 0.016(2) 0.013(3) C2 0.035(3) 0.026(3) 0.045(3) 0.008(2) 0.013(2) 0.006(2) C3 0.049(3) 0.054(4) 0.025(3) 0.005(2) 0.002(2) 0.021(3) C4 0.038(3) 0.035(3) 0.031(2) 0.002(2) 0.010(2) 0.016(2) C5 0.048(4) 0.048(4) 0.052(3) 0.002(3) 0.006(3) 0.031(3) C6 0.047(3) 0.031(3) 0.055(3) -0.001(3) 0.018(3) 0.017(3) C7 0.062(4) 0.060(4) 0.033(3) -0.001(3) 0.020(3) 0.032(3) C8 0.028(3) 0.039(4) 0.050(3) 0.011(3) -0.004(2) 0.002(3) C9 0.036(3) 0.023(3) 0.052(3) 0.006(2) 0.015(3) 0.007(2) C10 0.055(4) 0.016(3) 0.118(6) 0.003(3) 0.029(4) 0.001(3) C11 0.067(4) 0.042(4) 0.064(4) 0.021(3) 0.020(3) 0.032(3) C12 0.047(3) 0.031(3) 0.056(3) -0.001(3) 0.017(3) 0.014(3) C13 0.044(3) 0.030(3) 0.066(4) 0.016(3) 0.002(3) 0.018(3) C14 0.039(3) 0.039(4) 0.053(3) 0.025(3) 0.009(3) 0.018(3) C15 0.057(4) 0.026(3) 0.049(3) -0.002(2) 0.005(3) 0.010(3) C16 0.029(3) 0.028(3) 0.078(4) 0.015(3) 0.015(3) 0.007(2) C17 0.035(4) 0.031(4) 0.188(9) 0.028(5) 0.037(5) -0.002(3) C18 0.057(4) 0.073(5) 0.078(5) 0.041(4) 0.041(4) 0.033(4) C19 0.033(3) 0.039(4) 0.088(5) 0.018(3) 0.012(3) 0.011(3) C20 0.067(4) 0.060(4) 0.037(3) 0.011(3) -0.010(3) 0.032(3) C22 0.031(3) 0.051(4) 0.060(4) 0.019(3) 0.006(3) 0.021(3) C23 0.050(4) 0.050(4) 0.084(5) 0.021(3) 0.024(3) 0.030(3) C24 0.028(3) 0.043(4) 0.083(5) 0.024(3) 0.002(3) 0.010(3) C25 0.045(4) 0.096(6) 0.103(6) 0.051(5) 0.002(4) 0.041(4) C26 0.031(3) 0.047(4) 0.048(3) 0.006(3) 0.008(2) 0.023(3) C27 0.044(3) 0.051(4) 0.039(3) -0.004(3) 0.006(3) 0.030(3) C28 0.025(3) 0.041(4) 0.062(4) -0.004(3) -0.006(3) 0.010(3) C29 0.040(3) 0.049(4) 0.045(3) 0.010(3) 0.003(2) 0.029(3) C30 0.056(4) 0.099(6) 0.069(4) 0.036(4) 0.001(3) 0.054(4) C31 0.068(4) 0.042(4) 0.070(4) 0.017(3) 0.013(3) 0.028(3) C33 0.037(3) 0.034(3) 0.035(3) -0.007(2) 0.007(2) 0.012(2) C32 0.058(4) 0.065(4) 0.043(3) 0.020(3) 0.016(3) 0.041(3) C34 0.039(3) 0.040(3) 0.035(3) 0.006(2) 0.014(2) 0.015(3) C35 0.080(5) 0.055(4) 0.037(3) 0.011(3) 0.025(3) 0.028(4) C36 0.045(4) 0.044(4) 0.056(4) 0.013(3) 0.019(3) 0.007(3) C37 0.055(4) 0.051(4) 0.043(3) 0.019(3) 0.010(3) 0.028(3) C41 0.040(3) 0.037(3) 0.043(3) 0.009(3) 0.017(3) 0.006(3) C42 0.027(3) 0.032(3) 0.045(3) 0.001(2) 0.012(2) -0.001(2) C43 0.033(3) 0.056(4) 0.032(3) 0.010(2) 0.005(2) 0.019(3) C44 0.030(3) 0.036(3) 0.033(3) -0.001(2) 0.006(2) 0.014(2) C45 0.030(3) 0.063(4) 0.051(3) 0.009(3) 0.005(3) 0.026(3) C46 0.040(3) 0.036(3) 0.052(3) 0.003(3) 0.011(3) 0.016(3) C47 0.074(5) 0.059(4) 0.041(3) 0.000(3) 0.021(3) 0.041(4) C48 0.032(3) 0.039(3) 0.044(3) 0.000(3) -0.008(2) -0.001(3) C49 0.038(3) 0.020(3) 0.058(3) 0.005(2) 0.012(3) 0.006(2) C50 0.046(4) 0.024(3) 0.111(6) -0.008(3) 0.008(4) 0.000(3) C51 0.064(4) 0.042(4) 0.076(4) 0.025(3) 0.013(4) 0.027(3) C52 0.064(4) 0.034(4) 0.071(4) 0.001(3) 0.018(3) 0.021(3) C53 0.048(4) 0.032(4) 0.112(6) 0.028(4) 0.010(4) 0.018(3) C54 0.047(4) 0.062(5) 0.089(5) 0.048(4) 0.009(4) 0.023(3) C55 0.075(5) 0.023(3) 0.094(5) -0.001(3) 0.045(4) 0.013(3) C56 0.037(3) 0.021(3) 0.052(3) 0.007(2) 0.010(2) 0.007(2) C57 0.037(4) 0.048(4) 0.068(4) 0.018(3) 0.001(3) 0.008(3) C58 0.050(4) 0.027(3) 0.092(5) -0.002(3) 0.014(3) 0.002(3) C59 0.046(4) 0.051(4) 0.061(4) 0.015(3) 0.025(3) 0.013(3) C60 0.067(4) 0.111(7) 0.039(3) 0.037(4) 0.016(3) 0.059(5) C61 0.040(3) 0.055(4) 0.053(3) 0.023(3) 0.006(3) 0.029(3) C62 0.050(4) 0.070(5) 0.073(4) 0.006(4) 0.013(3) 0.037(4) C63 0.038(4) 0.061(4) 0.059(4) 0.011(3) -0.002(3) 0.021(3) C64 0.046(4) 0.110(7) 0.068(4) 0.049(4) 0.007(3) 0.040(4) C65 0.027(3) 0.050(4) 0.036(3) 0.000(2) 0.001(2) 0.023(3) C66 0.035(3) 0.039(3) 0.034(3) 0.003(2) 0.004(2) 0.024(3) C67 0.031(3) 0.040(3) 0.038(3) -0.006(2) -0.013(2) 0.012(2) C68 0.038(3) 0.041(3) 0.037(3) 0.013(2) 0.005(2) 0.021(3) C69 0.053(4) 0.090(6) 0.055(4) 0.037(4) -0.001(3) 0.033(4) C70 0.069(4) 0.046(4) 0.063(4) 0.023(3) 0.017(3) 0.027(3) C71 0.057(4) 0.057(4) 0.041(3) 0.020(3) 0.015(3) 0.030(3) C72 0.034(3) 0.038(3) 0.038(3) -0.009(2) -0.001(2) 0.014(3) C73 0.043(3) 0.041(3) 0.035(3) 0.012(2) 0.013(2) 0.023(3) C74 0.037(3) 0.051(4) 0.074(4) 0.025(3) 0.017(3) 0.015(3) C75 0.053(3) 0.042(3) 0.037(3) 0.014(2) 0.014(2) 0.028(3) C76 0.100(6) 0.072(5) 0.045(3) 0.028(3) 0.048(4) 0.055(4) B1 0.046(3) 0.054(4) 0.041(3) -0.023(3) -0.023(3) 0.013(3) B2 0.059(4) 0.053(4) 0.036(3) -0.010(3) -0.025(3) 0.012(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 O1 2.154(3) . ? Rh1 O2 2.157(3) . ? Rh1 P1 2.1763(13) . ? Rh1 P2 2.1806(16) . ? Rh1 Rh2 3.0736(11) . ? Rh1 Rh3 3.0780(10) . ? Rh2 O1 2.144(3) . ? Rh2 O2 2.161(3) . ? Rh2 P3 2.1767(16) . ? Rh2 P4 2.1806(15) . ? Rh2 Rh3 3.0839(9) . ? Rh3 O2 2.150(3) . ? Rh3 O1 2.150(3) . ? Rh3 P6 2.1823(14) . ? Rh3 P5 2.1836(15) . ? Rh4 O21 2.149(3) . ? Rh4 O22 2.152(3) . ? Rh4 P21 2.1781(13) . ? Rh4 P22 2.1817(16) . ? Rh4 Rh6 3.0704(9) . ? Rh4 Rh5 3.0798(12) . ? Rh5 O22 2.146(3) . ? Rh5 O21 2.158(3) . ? Rh5 P23 2.1824(16) . ? Rh5 P24 2.1824(15) . ? Rh5 Rh6 3.0798(9) . ? Rh6 O21 2.152(3) . ? Rh6 O22 2.153(3) . ? Rh6 P25 2.1767(14) . ? Rh6 P26 2.1798(14) . ? P1 C3 1.825(6) . ? P1 C1 1.837(6) . ? P1 C4 1.870(6) . ? P2 C8 1.824(6) . ? P2 C2 1.846(5) . ? P2 C9 1.866(6) . ? P3 C15 1.815(5) . ? P3 C13 1.845(6) . ? P3 C16 1.872(6) . ? P4 C20 1.816(6) . ? P4 C14 1.856(6) . ? P4 C22 1.870(6) . ? P5 C28 1.819(6) . ? P5 C26 1.838(5) . ? P5 C29 1.873(6) . ? P6 C33 1.823(5) . ? P6 C27 1.839(6) . ? P6 C34 1.873(6) . ? P21 C43 1.820(5) . ? P21 C41 1.831(6) . ? P21 C44 1.865(6) . ? P22 C48 1.823(6) . ? P22 C42 1.840(5) . ? P22 C49 1.869(6) . ? P23 C55 1.814(6) . ? P23 C53 1.840(7) . ? P23 C56 1.871(6) . ? P24 C60 1.816(7) . ? P24 C54 1.835(7) . ? P24 C61 1.887(6) . ? P25 C67 1.823(5) . ? P25 C65 1.845(5) . ? P25 C68 1.868(5) . ? P26 C72 1.823(5) . ? P26 C66 1.839(6) . ? P26 C73 1.884(5) . ? C1 C2 1.538(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C5 1.511(8) . ? C4 C7 1.530(7) . ? C4 C6 1.536(8) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C11 1.529(9) . ? C9 C12 1.541(7) . ? C9 C10 1.546(8) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.521(8) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C19 1.525(9) . ? C16 C18 1.535(9) . ? C16 C17 1.542(9) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C22 C24 1.521(9) . ? C22 C23 1.541(9) . ? C22 C25 1.546(9) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.523(8) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C31 1.514(9) . ? C29 C32 1.532(8) . ? C29 C30 1.538(8) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C34 C35 1.520(7) . ? C34 C37 1.536(8) . ? C34 C36 1.545(8) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C41 C42 1.534(8) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C46 1.514(8) . ? C44 C45 1.534(8) . ? C44 C47 1.538(7) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C51 1.518(9) . ? C49 C52 1.528(8) . ? C49 C50 1.539(7) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.527(10) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C58 1.515(8) . ? C56 C59 1.518(8) . ? C56 C57 1.522(9) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.507(9) . ? C61 C63 1.512(9) . ? C61 C64 1.525(8) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C66 1.534(7) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 C70 1.517(9) . ? C68 C71 1.523(8) . ? C68 C69 1.532(8) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.518(8) . ? C73 C75 1.530(8) . ? C73 C76 1.545(7) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? B1 F3' 1.314(5) . ? B1 F1 1.335(5) . ? B1 F4 1.339(5) . ? B1 F4' 1.359(5) . ? B1 F1' 1.363(5) . ? B1 F2 1.373(6) . ? B1 F3 1.427(6) . ? B1 F2' 1.447(5) . ? B2 F7' 1.320(5) . ? B2 F6 1.343(5) . ? B2 F5 1.348(5) . ? B2 F8 1.352(6) . ? B2 F5' 1.358(5) . ? B2 F6' 1.365(5) . ? B2 F8' 1.431(5) . ? B2 F7 1.433(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Rh1 O2 68.60(12) . . ? O1 Rh1 P1 103.80(9) . . ? O2 Rh1 P1 167.29(10) . . ? O1 Rh1 P2 168.55(9) . . ? O2 Rh1 P2 103.91(10) . . ? P1 Rh1 P2 85.07(6) . . ? O1 Rh1 Rh2 44.21(9) . . ? O2 Rh1 Rh2 44.68(9) . . ? P1 Rh1 Rh2 122.75(5) . . ? P2 Rh1 Rh2 135.98(4) . . ? O1 Rh1 Rh3 44.31(8) . . ? O2 Rh1 Rh3 44.30(9) . . ? P1 Rh1 Rh3 136.60(4) . . ? P2 Rh1 Rh3 124.28(4) . . ? Rh2 Rh1 Rh3 60.17(3) . . ? O1 Rh2 O2 68.71(12) . . ? O1 Rh2 P3 103.34(10) . . ? O2 Rh2 P3 167.15(10) . . ? O1 Rh2 P4 169.21(9) . . ? O2 Rh2 P4 104.04(10) . . ? P3 Rh2 P4 85.17(6) . . ? O1 Rh2 Rh1 44.48(8) . . ? O2 Rh2 Rh1 44.55(8) . . ? P3 Rh2 Rh1 136.07(4) . . ? P4 Rh2 Rh1 124.74(5) . . ? O1 Rh2 Rh3 44.19(8) . . ? O2 Rh2 Rh3 44.20(9) . . ? P3 Rh2 Rh3 123.06(4) . . ? P4 Rh2 Rh3 135.60(5) . . ? Rh1 Rh2 Rh3 59.98(2) . . ? O2 Rh3 O1 68.79(12) . . ? O2 Rh3 P6 103.38(9) . . ? O1 Rh3 P6 168.61(10) . . ? O2 Rh3 P5 167.90(9) . . ? O1 Rh3 P5 103.93(10) . . ? P6 Rh3 P5 85.15(6) . . ? O2 Rh3 Rh1 44.47(8) . . ? O1 Rh3 Rh1 44.40(9) . . ? P6 Rh3 Rh1 135.18(4) . . ? P5 Rh3 Rh1 123.55(4) . . ? O2 Rh3 Rh2 44.48(9) . . ? O1 Rh3 Rh2 44.01(9) . . ? P6 Rh3 Rh2 124.61(4) . . ? P5 Rh3 Rh2 136.26(5) . . ? Rh1 Rh3 Rh2 59.84(2) . . ? O21 Rh4 O22 68.74(11) . . ? O21 Rh4 P21 102.41(9) . . ? O22 Rh4 P21 167.08(10) . . ? O21 Rh4 P22 169.62(10) . . ? O22 Rh4 P22 104.97(9) . . ? P21 Rh4 P22 85.10(6) . . ? O21 Rh4 Rh6 44.49(8) . . ? O22 Rh4 Rh6 44.51(9) . . ? P21 Rh4 Rh6 134.96(4) . . ? P22 Rh4 Rh6 125.23(5) . . ? O21 Rh4 Rh5 44.46(9) . . ? O22 Rh4 Rh5 44.14(9) . . ? P21 Rh4 Rh5 122.95(5) . . ? P22 Rh4 Rh5 136.28(4) . . ? Rh6 Rh4 Rh5 60.10(3) . . ? O22 Rh5 O21 68.70(11) . . ? O22 Rh5 P23 167.72(9) . . ? O21 Rh5 P23 103.60(10) . . ? O22 Rh5 P24 103.49(10) . . ? O21 Rh5 P24 168.57(9) . . ? P23 Rh5 P24 85.45(7) . . ? O22 Rh5 Rh4 44.31(8) . . ? O21 Rh5 Rh4 44.24(8) . . ? P23 Rh5 Rh4 136.10(4) . . ? P24 Rh5 Rh4 124.34(5) . . ? O22 Rh5 Rh6 44.33(9) . . ? O21 Rh5 Rh6 44.31(8) . . ? P23 Rh5 Rh6 123.48(5) . . ? P24 Rh5 Rh6 135.30(5) . . ? Rh4 Rh5 Rh6 59.80(2) . . ? O21 Rh6 O22 68.68(12) . . ? O21 Rh6 P25 103.53(9) . . ? O22 Rh6 P25 167.98(9) . . ? O21 Rh6 P26 168.65(9) . . ? O22 Rh6 P26 103.81(9) . . ? P25 Rh6 P26 85.20(5) . . ? O21 Rh6 Rh4 44.42(8) . . ? O22 Rh6 Rh4 44.49(8) . . ? P25 Rh6 Rh4 123.53(4) . . ? P26 Rh6 Rh4 135.60(4) . . ? O21 Rh6 Rh5 44.46(9) . . ? O22 Rh6 Rh5 44.14(9) . . ? P25 Rh6 Rh5 135.99(4) . . ? P26 Rh6 Rh5 124.22(4) . . ? Rh4 Rh6 Rh5 60.10(2) . . ? C3 P1 C1 100.7(3) . . ? C3 P1 C4 103.2(3) . . ? C1 P1 C4 104.5(3) . . ? C3 P1 Rh1 119.77(19) . . ? C1 P1 Rh1 113.20(18) . . ? C4 P1 Rh1 113.57(17) . . ? C8 P2 C2 100.7(3) . . ? C8 P2 C9 103.8(3) . . ? C2 P2 C9 104.7(3) . . ? C8 P2 Rh1 118.3(2) . . ? C2 P2 Rh1 112.90(18) . . ? C9 P2 Rh1 114.63(18) . . ? C15 P3 C13 101.2(3) . . ? C15 P3 C16 103.6(3) . . ? C13 P3 C16 104.8(3) . . ? C15 P3 Rh2 120.5(2) . . ? C13 P3 Rh2 112.9(2) . . ? C16 P3 Rh2 112.1(2) . . ? C20 P4 C14 101.6(3) . . ? C20 P4 C22 103.6(3) . . ? C14 P4 C22 104.9(3) . . ? C20 P4 Rh2 118.4(2) . . ? C14 P4 Rh2 112.84(19) . . ? C22 P4 Rh2 113.93(19) . . ? C28 P5 C26 100.9(3) . . ? C28 P5 C29 103.5(3) . . ? C26 P5 C29 105.0(3) . . ? C28 P5 Rh3 119.8(2) . . ? C26 P5 Rh3 112.57(19) . . ? C29 P5 Rh3 113.34(19) . . ? C33 P6 C27 101.4(3) . . ? C33 P6 C34 102.8(2) . . ? C27 P6 C34 104.5(3) . . ? C33 P6 Rh3 118.68(17) . . ? C27 P6 Rh3 112.57(18) . . ? C34 P6 Rh3 115.12(19) . . ? C43 P21 C41 101.4(3) . . ? C43 P21 C44 102.9(3) . . ? C41 P21 C44 105.6(3) . . ? C43 P21 Rh4 119.44(18) . . ? C41 P21 Rh4 112.95(18) . . ? C44 P21 Rh4 113.04(17) . . ? C48 P22 C42 100.9(3) . . ? C48 P22 C49 103.5(3) . . ? C42 P22 C49 104.5(3) . . ? C48 P22 Rh4 118.9(2) . . ? C42 P22 Rh4 112.76(17) . . ? C49 P22 Rh4 114.46(18) . . ? C55 P23 C53 100.7(4) . . ? C55 P23 C56 103.2(3) . . ? C53 P23 C56 104.9(3) . . ? C55 P23 Rh5 119.8(2) . . ? C53 P23 Rh5 112.7(2) . . ? C56 P23 Rh5 113.62(19) . . ? C60 P24 C54 101.1(4) . . ? C60 P24 C61 103.3(3) . . ? C54 P24 C61 105.0(3) . . ? C60 P24 Rh5 119.3(2) . . ? C54 P24 Rh5 112.1(2) . . ? C61 P24 Rh5 114.16(19) . . ? C67 P25 C65 101.4(3) . . ? C67 P25 C68 102.8(3) . . ? C65 P25 C68 104.5(3) . . ? C67 P25 Rh6 119.2(2) . . ? C65 P25 Rh6 113.04(17) . . ? C68 P25 Rh6 114.11(18) . . ? C72 P26 C66 101.0(3) . . ? C72 P26 C73 104.0(3) . . ? C66 P26 C73 104.6(3) . . ? C72 P26 Rh6 118.69(18) . . ? C66 P26 Rh6 112.88(17) . . ? C73 P26 Rh6 113.94(18) . . ? Rh2 O1 Rh3 91.80(11) . . ? Rh2 O1 Rh1 91.31(12) . . ? Rh3 O1 Rh1 91.29(12) . . ? Rh3 O2 Rh1 91.23(12) . . ? Rh3 O2 Rh2 91.32(12) . . ? Rh1 O2 Rh2 90.77(12) . . ? Rh4 O21 Rh6 91.10(12) . . ? Rh4 O21 Rh5 91.30(12) . . ? Rh6 O21 Rh5 91.22(11) . . ? Rh5 O22 Rh4 91.55(12) . . ? Rh5 O22 Rh6 91.53(12) . . ? Rh4 O22 Rh6 91.00(11) . . ? C2 C1 P1 109.8(4) . . ? C2 C1 H1A 109.7 . . ? P1 C1 H1A 109.7 . . ? C2 C1 H1B 109.7 . . ? P1 C1 H1B 109.7 . . ? H1A C1 H1B 108.2 . . ? C1 C2 P2 109.5(4) . . ? C1 C2 H2A 109.8 . . ? P2 C2 H2A 109.8 . . ? C1 C2 H2B 109.8 . . ? P2 C2 H2B 109.8 . . ? H2A C2 H2B 108.2 . . ? P1 C3 H3A 109.5 . . ? P1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? P1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 C7 108.8(5) . . ? C5 C4 C6 108.1(5) . . ? C7 C4 C6 108.6(4) . . ? C5 C4 P1 109.4(4) . . ? C7 C4 P1 114.1(4) . . ? C6 C4 P1 107.5(4) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? P2 C8 H8A 109.5 . . ? P2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? P2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C11 C9 C12 108.0(5) . . ? C11 C9 C10 109.2(6) . . ? C12 C9 C10 109.7(5) . . ? C11 C9 P2 108.6(4) . . ? C12 C9 P2 107.7(4) . . ? C10 C9 P2 113.5(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 P3 110.5(4) . . ? C14 C13 H13A 109.5 . . ? P3 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? P3 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C13 C14 P4 109.5(4) . . ? C13 C14 H14A 109.8 . . ? P4 C14 H14A 109.8 . . ? C13 C14 H14B 109.8 . . ? P4 C14 H14B 109.8 . . ? H14A C14 H14B 108.2 . . ? P3 C15 H15A 109.5 . . ? P3 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? P3 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C19 C16 C18 108.9(6) . . ? C19 C16 C17 109.8(6) . . ? C18 C16 C17 108.9(6) . . ? C19 C16 P3 107.9(4) . . ? C18 C16 P3 108.3(4) . . ? C17 C16 P3 113.0(5) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? P4 C20 H20A 109.5 . . ? P4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? P4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C24 C22 C23 109.5(5) . . ? C24 C22 C25 110.0(5) . . ? C23 C22 C25 108.8(6) . . ? C24 C22 P4 107.0(4) . . ? C23 C22 P4 107.9(4) . . ? C25 C22 P4 113.6(5) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 P5 110.4(4) . . ? C27 C26 H26A 109.6 . . ? P5 C26 H26A 109.6 . . ? C27 C26 H26B 109.6 . . ? P5 C26 H26B 109.6 . . ? H26A C26 H26B 108.1 . . ? C26 C27 P6 109.8(4) . . ? C26 C27 H27A 109.7 . . ? P6 C27 H27A 109.7 . . ? C26 C27 H27B 109.7 . . ? P6 C27 H27B 109.7 . . ? H27A C27 H27B 108.2 . . ? P5 C28 H28A 109.5 . . ? P5 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? P5 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 C29 C32 109.1(5) . . ? C31 C29 C30 109.3(6) . . ? C32 C29 C30 109.0(5) . . ? C31 C29 P5 108.4(4) . . ? C32 C29 P5 107.8(4) . . ? C30 C29 P5 113.1(4) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? P6 C33 H33A 109.5 . . ? P6 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? P6 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C35 C34 C37 109.4(5) . . ? C35 C34 C36 110.2(5) . . ? C37 C34 C36 108.5(5) . . ? C35 C34 P6 113.4(4) . . ? C37 C34 P6 106.9(4) . . ? C36 C34 P6 108.2(4) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C42 C41 P21 110.0(4) . . ? C42 C41 H41A 109.7 . . ? P21 C41 H41A 109.7 . . ? C42 C41 H41B 109.7 . . ? P21 C41 H41B 109.7 . . ? H41A C41 H41B 108.2 . . ? C41 C42 P22 109.7(3) . . ? C41 C42 H42A 109.7 . . ? P22 C42 H42A 109.7 . . ? C41 C42 H42B 109.7 . . ? P22 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? P21 C43 H43A 109.5 . . ? P21 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? P21 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C46 C44 C45 108.9(5) . . ? C46 C44 C47 109.8(5) . . ? C45 C44 C47 108.4(5) . . ? C46 C44 P21 107.9(4) . . ? C45 C44 P21 108.6(4) . . ? C47 C44 P21 113.1(4) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? P22 C48 H48A 109.5 . . ? P22 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? P22 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C51 C49 C52 109.2(5) . . ? C51 C49 C50 109.6(6) . . ? C52 C49 C50 109.2(5) . . ? C51 C49 P22 108.3(4) . . ? C52 C49 P22 107.3(4) . . ? C50 C49 P22 113.2(5) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 P23 109.9(5) . . ? C54 C53 H53A 109.7 . . ? P23 C53 H53A 109.7 . . ? C54 C53 H53B 109.7 . . ? P23 C53 H53B 109.7 . . ? H53A C53 H53B 108.2 . . ? C53 C54 P24 110.7(4) . . ? C53 C54 H54A 109.5 . . ? P24 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? P24 C54 H54B 109.5 . . ? H54A C54 H54B 108.1 . . ? P23 C55 H55A 109.5 . . ? P23 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? P23 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C58 C56 C59 108.9(5) . . ? C58 C56 C57 109.6(5) . . ? C59 C56 C57 108.1(5) . . ? C58 C56 P23 113.9(4) . . ? C59 C56 P23 108.6(4) . . ? C57 C56 P23 107.6(4) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C56 C59 H59A 109.5 . . ? C56 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C56 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? P24 C60 H60A 109.5 . . ? P24 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? P24 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 C63 109.6(5) . . ? C62 C61 C64 110.4(6) . . ? C63 C61 C64 109.0(6) . . ? C62 C61 P24 108.1(4) . . ? C63 C61 P24 106.8(4) . . ? C64 C61 P24 112.8(4) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C66 C65 P25 109.9(3) . . ? C66 C65 H65A 109.7 . . ? P25 C65 H65A 109.7 . . ? C66 C65 H65B 109.7 . . ? P25 C65 H65B 109.7 . . ? H65A C65 H65B 108.2 . . ? C65 C66 P26 110.0(4) . . ? C65 C66 H66A 109.7 . . ? P26 C66 H66A 109.7 . . ? C65 C66 H66B 109.7 . . ? P26 C66 H66B 109.7 . . ? H66A C66 H66B 108.2 . . ? P25 C67 H67A 109.5 . . ? P25 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? P25 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C70 C68 C71 108.1(5) . . ? C70 C68 C69 108.8(6) . . ? C71 C68 C69 108.9(5) . . ? C70 C68 P25 108.6(4) . . ? C71 C68 P25 108.3(4) . . ? C69 C68 P25 114.0(4) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? P26 C72 H72A 109.5 . . ? P26 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? P26 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C74 C73 C75 109.1(5) . . ? C74 C73 C76 110.8(5) . . ? C75 C73 C76 109.9(5) . . ? C74 C73 P26 108.1(4) . . ? C75 C73 P26 106.6(4) . . ? C76 C73 P26 112.3(4) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C73 C75 H75A 109.5 . . ? C73 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C73 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C73 C76 H76A 109.5 . . ? C73 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C73 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? F3' B1 F1 122.8(5) . . ? F3' B1 F4 119.7(5) . . ? F1 B1 F4 115.6(5) . . ? F3' B1 F4' 114.6(4) . . ? F1 B1 F4' 113.1(6) . . ? F4 B1 F4' 18.3(5) . . ? F3' B1 F1' 113.2(4) . . ? F1 B1 F1' 15.9(5) . . ? F4 B1 F1' 119.4(6) . . ? F4' B1 F1' 111.6(4) . . ? F3' B1 F2 61.7(5) . . ? F1 B1 F2 111.1(5) . . ? F4 B1 F2 110.4(4) . . ? F4' B1 F2 125.1(5) . . ? F1' B1 F2 119.6(6) . . ? F3' B1 F3 43.3(4) . . ? F1 B1 F3 107.6(4) . . ? F4 B1 F3 106.5(4) . . ? F4' B1 F3 91.1(5) . . ? F1' B1 F3 92.0(5) . . ? F2 B1 F3 105.0(4) . . ? F3' B1 F2' 106.7(4) . . ? F1 B1 F2' 89.4(5) . . ? F4 B1 F2' 87.0(5) . . ? F4' B1 F2' 105.1(4) . . ? F1' B1 F2' 104.8(4) . . ? F2 B1 F2' 45.0(5) . . ? F3 B1 F2' 149.9(5) . . ? F7' B2 F6 117.9(5) . . ? F7' B2 F5 124.4(5) . . ? F6 B2 F5 113.1(5) . . ? F7' B2 F8 67.1(5) . . ? F6 B2 F8 112.2(5) . . ? F5 B2 F8 112.1(5) . . ? F7' B2 F5' 113.2(4) . . ? F6 B2 F5' 118.3(6) . . ? F5 B2 F5' 14.2(5) . . ? F8 B2 F5' 118.0(6) . . ? F7' B2 F6' 112.3(4) . . ? F6 B2 F6' 16.0(5) . . ? F5 B2 F6' 110.5(6) . . ? F8 B2 F6' 125.5(6) . . ? F5' B2 F6' 111.6(4) . . ? F7' B2 F8' 107.2(4) . . ? F6 B2 F8' 89.8(5) . . ? F5 B2 F8' 93.3(6) . . ? F8 B2 F8' 40.4(5) . . ? F5' B2 F8' 106.0(4) . . ? F6' B2 F8' 105.8(4) . . ? F7' B2 F7 38.4(4) . . ? F6 B2 F7 106.9(4) . . ? F5 B2 F7 106.6(4) . . ? F8 B2 F7 105.3(4) . . ? F5' B2 F7 92.4(5) . . ? F6' B2 F7 93.4(5) . . ? F8' B2 F7 145.6(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Rh1 Rh2 O1 -107.18(17) . . . . ? P1 Rh1 Rh2 O1 75.25(13) . . . . ? P2 Rh1 Rh2 O1 -163.52(13) . . . . ? Rh3 Rh1 Rh2 O1 -53.58(12) . . . . ? O1 Rh1 Rh2 O2 107.18(17) . . . . ? P1 Rh1 Rh2 O2 -177.57(13) . . . . ? P2 Rh1 Rh2 O2 -56.34(14) . . . . ? Rh3 Rh1 Rh2 O2 53.60(12) . . . . ? O1 Rh1 Rh2 P3 -54.38(13) . . . . ? O2 Rh1 Rh2 P3 -161.57(13) . . . . ? P1 Rh1 Rh2 P3 20.87(8) . . . . ? P2 Rh1 Rh2 P3 142.10(8) . . . . ? Rh3 Rh1 Rh2 P3 -107.97(6) . . . . ? O1 Rh1 Rh2 P4 -179.30(13) . . . . ? O2 Rh1 Rh2 P4 73.52(13) . . . . ? P1 Rh1 Rh2 P4 -104.05(7) . . . . ? P2 Rh1 Rh2 P4 17.18(8) . . . . ? Rh3 Rh1 Rh2 P4 127.12(5) . . . . ? O1 Rh1 Rh2 Rh3 53.58(12) . . . . ? O2 Rh1 Rh2 Rh3 -53.60(12) . . . . ? P1 Rh1 Rh2 Rh3 128.83(5) . . . . ? P2 Rh1 Rh2 Rh3 -109.94(6) . . . . ? O1 Rh1 Rh3 O2 -107.58(18) . . . . ? P1 Rh1 Rh3 O2 -161.66(14) . . . . ? P2 Rh1 Rh3 O2 73.63(13) . . . . ? Rh2 Rh1 Rh3 O2 -54.13(13) . . . . ? O2 Rh1 Rh3 O1 107.58(18) . . . . ? P1 Rh1 Rh3 O1 -54.09(14) . . . . ? P2 Rh1 Rh3 O1 -178.79(13) . . . . ? Rh2 Rh1 Rh3 O1 53.45(13) . . . . ? O1 Rh1 Rh3 P6 -163.77(14) . . . . ? O2 Rh1 Rh3 P6 -56.19(14) . . . . ? P1 Rh1 Rh3 P6 142.14(8) . . . . ? P2 Rh1 Rh3 P6 17.44(8) . . . . ? Rh2 Rh1 Rh3 P6 -110.32(6) . . . . ? O1 Rh1 Rh3 P5 74.66(14) . . . . ? O2 Rh1 Rh3 P5 -177.76(13) . . . . ? P1 Rh1 Rh3 P5 20.58(8) . . . . ? P2 Rh1 Rh3 P5 -104.13(7) . . . . ? Rh2 Rh1 Rh3 P5 128.11(6) . . . . ? O1 Rh1 Rh3 Rh2 -53.45(13) . . . . ? O2 Rh1 Rh3 Rh2 54.13(13) . . . . ? P1 Rh1 Rh3 Rh2 -107.54(7) . . . . ? P2 Rh1 Rh3 Rh2 127.76(5) . . . . ? O1 Rh2 Rh3 O2 108.10(16) . . . . ? P3 Rh2 Rh3 O2 -177.85(12) . . . . ? P4 Rh2 Rh3 O2 -56.43(13) . . . . ? Rh1 Rh2 Rh3 O2 54.10(11) . . . . ? O2 Rh2 Rh3 O1 -108.10(17) . . . . ? P3 Rh2 Rh3 O1 74.05(13) . . . . ? P4 Rh2 Rh3 O1 -164.53(13) . . . . ? Rh1 Rh2 Rh3 O1 -54.00(12) . . . . ? O1 Rh2 Rh3 P6 -179.44(13) . . . . ? O2 Rh2 Rh3 P6 72.46(12) . . . . ? P3 Rh2 Rh3 P6 -105.38(7) . . . . ? P4 Rh2 Rh3 P6 16.03(7) . . . . ? Rh1 Rh2 Rh3 P6 126.56(5) . . . . ? O1 Rh2 Rh3 P5 -54.51(13) . . . . ? O2 Rh2 Rh3 P5 -162.61(12) . . . . ? P3 Rh2 Rh3 P5 19.54(7) . . . . ? P4 Rh2 Rh3 P5 140.96(8) . . . . ? Rh1 Rh2 Rh3 P5 -108.51(6) . . . . ? O1 Rh2 Rh3 Rh1 54.00(12) . . . . ? O2 Rh2 Rh3 Rh1 -54.10(11) . . . . ? P3 Rh2 Rh3 Rh1 128.05(5) . . . . ? P4 Rh2 Rh3 Rh1 -110.53(6) . . . . ? O21 Rh4 Rh5 O22 107.86(17) . . . . ? P21 Rh4 Rh5 O22 -179.29(13) . . . . ? P22 Rh4 Rh5 O22 -57.25(13) . . . . ? Rh6 Rh4 Rh5 O22 53.94(12) . . . . ? O22 Rh4 Rh5 O21 -107.86(17) . . . . ? P21 Rh4 Rh5 O21 72.86(13) . . . . ? P22 Rh4 Rh5 O21 -165.10(13) . . . . ? Rh6 Rh4 Rh5 O21 -53.92(12) . . . . ? O21 Rh4 Rh5 P23 -54.48(13) . . . . ? O22 Rh4 Rh5 P23 -162.33(13) . . . . ? P21 Rh4 Rh5 P23 18.38(8) . . . . ? P22 Rh4 Rh5 P23 140.42(8) . . . . ? Rh6 Rh4 Rh5 P23 -108.39(7) . . . . ? O21 Rh4 Rh5 P24 -179.33(13) . . . . ? O22 Rh4 Rh5 P24 72.82(13) . . . . ? P21 Rh4 Rh5 P24 -106.47(7) . . . . ? P22 Rh4 Rh5 P24 15.57(8) . . . . ? Rh6 Rh4 Rh5 P24 126.76(6) . . . . ? O21 Rh4 Rh5 Rh6 53.92(12) . . . . ? O22 Rh4 Rh5 Rh6 -53.94(12) . . . . ? P21 Rh4 Rh5 Rh6 126.77(5) . . . . ? P22 Rh4 Rh5 Rh6 -111.19(6) . . . . ? O22 Rh4 Rh6 O21 107.30(18) . . . . ? P21 Rh4 Rh6 O21 -54.33(14) . . . . ? P22 Rh4 Rh6 O21 -178.20(13) . . . . ? Rh5 Rh4 Rh6 O21 53.88(12) . . . . ? O21 Rh4 Rh6 O22 -107.30(18) . . . . ? P21 Rh4 Rh6 O22 -161.63(14) . . . . ? P22 Rh4 Rh6 O22 74.50(14) . . . . ? Rh5 Rh4 Rh6 O22 -53.42(13) . . . . ? O21 Rh4 Rh6 P25 74.02(13) . . . . ? O22 Rh4 Rh6 P25 -178.67(13) . . . . ? P21 Rh4 Rh6 P25 19.70(7) . . . . ? P22 Rh4 Rh6 P25 -104.17(7) . . . . ? Rh5 Rh4 Rh6 P25 127.90(5) . . . . ? O21 Rh4 Rh6 P26 -163.75(13) . . . . ? O22 Rh4 Rh6 P26 -56.45(14) . . . . ? P21 Rh4 Rh6 P26 141.92(8) . . . . ? P22 Rh4 Rh6 P26 18.05(8) . . . . ? Rh5 Rh4 Rh6 P26 -109.87(6) . . . . ? O21 Rh4 Rh6 Rh5 -53.88(12) . . . . ? O22 Rh4 Rh6 Rh5 53.42(13) . . . . ? P21 Rh4 Rh6 Rh5 -108.21(6) . . . . ? P22 Rh4 Rh6 Rh5 127.92(5) . . . . ? O22 Rh5 Rh6 O21 -107.72(16) . . . . ? P23 Rh5 Rh6 O21 74.11(13) . . . . ? P24 Rh5 Rh6 O21 -163.68(13) . . . . ? Rh4 Rh5 Rh6 O21 -53.81(12) . . . . ? O21 Rh5 Rh6 O22 107.72(16) . . . . ? P23 Rh5 Rh6 O22 -178.17(12) . . . . ? P24 Rh5 Rh6 O22 -55.95(13) . . . . ? Rh4 Rh5 Rh6 O22 53.91(11) . . . . ? O22 Rh5 Rh6 P25 -162.68(12) . . . . ? O21 Rh5 Rh6 P25 -54.96(13) . . . . ? P23 Rh5 Rh6 P25 19.15(7) . . . . ? P24 Rh5 Rh6 P25 141.37(8) . . . . ? Rh4 Rh5 Rh6 P25 -108.77(6) . . . . ? O22 Rh5 Rh6 P26 73.37(12) . . . . ? O21 Rh5 Rh6 P26 -178.91(12) . . . . ? P23 Rh5 Rh6 P26 -104.79(7) . . . . ? P24 Rh5 Rh6 P26 17.42(8) . . . . ? Rh4 Rh5 Rh6 P26 127.28(5) . . . . ? O22 Rh5 Rh6 Rh4 -53.91(11) . . . . ? O21 Rh5 Rh6 Rh4 53.81(12) . . . . ? P23 Rh5 Rh6 Rh4 127.93(5) . . . . ? P24 Rh5 Rh6 Rh4 -109.86(7) . . . . ? O1 Rh1 P1 C3 -45.4(3) . . . . ? O2 Rh1 P1 C3 -97.2(5) . . . . ? P2 Rh1 P1 C3 127.2(3) . . . . ? Rh2 Rh1 P1 C3 -89.4(3) . . . . ? Rh3 Rh1 P1 C3 -9.8(3) . . . . ? O1 Rh1 P1 C1 -164.0(3) . . . . ? O2 Rh1 P1 C1 144.2(5) . . . . ? P2 Rh1 P1 C1 8.6(2) . . . . ? Rh2 Rh1 P1 C1 152.0(2) . . . . ? Rh3 Rh1 P1 C1 -128.4(2) . . . . ? O1 Rh1 P1 C4 77.1(2) . . . . ? O2 Rh1 P1 C4 25.3(5) . . . . ? P2 Rh1 P1 C4 -110.27(19) . . . . ? Rh2 Rh1 P1 C4 33.11(19) . . . . ? Rh3 Rh1 P1 C4 112.71(19) . . . . ? O1 Rh1 P2 C8 -93.0(5) . . . . ? O2 Rh1 P2 C8 -45.1(3) . . . . ? P1 Rh1 P2 C8 125.8(3) . . . . ? Rh2 Rh1 P2 C8 -8.0(3) . . . . ? Rh3 Rh1 P2 C8 -88.7(3) . . . . ? O1 Rh1 P2 C2 149.9(5) . . . . ? O2 Rh1 P2 C2 -162.2(2) . . . . ? P1 Rh1 P2 C2 8.7(2) . . . . ? Rh2 Rh1 P2 C2 -125.1(2) . . . . ? Rh3 Rh1 P2 C2 154.2(2) . . . . ? O1 Rh1 P2 C9 30.1(5) . . . . ? O2 Rh1 P2 C9 78.0(2) . . . . ? P1 Rh1 P2 C9 -111.1(2) . . . . ? Rh2 Rh1 P2 C9 115.1(2) . . . . ? Rh3 Rh1 P2 C9 34.3(2) . . . . ? O1 Rh2 P3 C15 -45.7(3) . . . . ? O2 Rh2 P3 C15 -96.0(5) . . . . ? P4 Rh2 P3 C15 127.6(3) . . . . ? Rh1 Rh2 P3 C15 -9.8(3) . . . . ? Rh3 Rh2 P3 C15 -89.2(3) . . . . ? O1 Rh2 P3 C13 -165.3(2) . . . . ? O2 Rh2 P3 C13 144.4(4) . . . . ? P4 Rh2 P3 C13 8.0(2) . . . . ? Rh1 Rh2 P3 C13 -129.5(2) . . . . ? Rh3 Rh2 P3 C13 151.2(2) . . . . ? O1 Rh2 P3 C16 76.6(2) . . . . ? O2 Rh2 P3 C16 26.3(5) . . . . ? P4 Rh2 P3 C16 -110.1(2) . . . . ? Rh1 Rh2 P3 C16 112.5(2) . . . . ? Rh3 Rh2 P3 C16 33.1(2) . . . . ? O1 Rh2 P4 C20 -90.3(6) . . . . ? O2 Rh2 P4 C20 -43.8(3) . . . . ? P3 Rh2 P4 C20 127.1(3) . . . . ? Rh1 Rh2 P4 C20 -87.7(3) . . . . ? Rh3 Rh2 P4 C20 -7.0(3) . . . . ? O1 Rh2 P4 C14 151.3(5) . . . . ? O2 Rh2 P4 C14 -162.2(2) . . . . ? P3 Rh2 P4 C14 8.8(2) . . . . ? Rh1 Rh2 P4 C14 153.9(2) . . . . ? Rh3 Rh2 P4 C14 -125.4(2) . . . . ? O1 Rh2 P4 C22 31.8(6) . . . . ? O2 Rh2 P4 C22 78.3(2) . . . . ? P3 Rh2 P4 C22 -110.8(2) . . . . ? Rh1 Rh2 P4 C22 34.4(2) . . . . ? Rh3 Rh2 P4 C22 115.1(2) . . . . ? O2 Rh3 P5 C28 -99.0(5) . . . . ? O1 Rh3 P5 C28 -47.5(3) . . . . ? P6 Rh3 P5 C28 125.6(3) . . . . ? Rh1 Rh3 P5 C28 -91.5(3) . . . . ? Rh2 Rh3 P5 C28 -11.8(3) . . . . ? O2 Rh3 P5 C26 142.7(5) . . . . ? O1 Rh3 P5 C26 -165.7(2) . . . . ? P6 Rh3 P5 C26 7.3(2) . . . . ? Rh1 Rh3 P5 C26 150.2(2) . . . . ? Rh2 Rh3 P5 C26 -130.1(2) . . . . ? O2 Rh3 P5 C29 23.7(5) . . . . ? O1 Rh3 P5 C29 75.3(2) . . . . ? P6 Rh3 P5 C29 -111.7(2) . . . . ? Rh1 Rh3 P5 C29 31.2(2) . . . . ? Rh2 Rh3 P5 C29 110.9(2) . . . . ? O2 Rh3 P6 C33 -43.3(3) . . . . ? O1 Rh3 P6 C33 -88.7(5) . . . . ? P5 Rh3 P6 C33 128.0(2) . . . . ? Rh1 Rh3 P6 C33 -6.6(3) . . . . ? Rh2 Rh3 P6 C33 -86.7(2) . . . . ? O2 Rh3 P6 C27 -161.5(2) . . . . ? O1 Rh3 P6 C27 153.2(5) . . . . ? P5 Rh3 P6 C27 9.8(2) . . . . ? Rh1 Rh3 P6 C27 -124.7(2) . . . . ? Rh2 Rh3 P6 C27 155.2(2) . . . . ? O2 Rh3 P6 C34 79.0(2) . . . . ? O1 Rh3 P6 C34 33.6(5) . . . . ? P5 Rh3 P6 C34 -109.7(2) . . . . ? Rh1 Rh3 P6 C34 115.7(2) . . . . ? Rh2 Rh3 P6 C34 35.6(2) . . . . ? O21 Rh4 P21 C43 -44.8(3) . . . . ? O22 Rh4 P21 C43 -90.3(5) . . . . ? P22 Rh4 P21 C43 127.9(2) . . . . ? Rh6 Rh4 P21 C43 -9.2(3) . . . . ? Rh5 Rh4 P21 C43 -88.1(2) . . . . ? O21 Rh4 P21 C41 -163.8(3) . . . . ? O22 Rh4 P21 C41 150.7(5) . . . . ? P22 Rh4 P21 C41 8.9(2) . . . . ? Rh6 Rh4 P21 C41 -128.2(2) . . . . ? Rh5 Rh4 P21 C41 152.9(2) . . . . ? O21 Rh4 P21 C44 76.4(2) . . . . ? O22 Rh4 P21 C44 30.9(5) . . . . ? P22 Rh4 P21 C44 -110.86(18) . . . . ? Rh6 Rh4 P21 C44 112.04(18) . . . . ? Rh5 Rh4 P21 C44 33.12(18) . . . . ? O21 Rh4 P22 C48 -97.2(6) . . . . ? O22 Rh4 P22 C48 -45.8(3) . . . . ? P21 Rh4 P22 C48 126.0(3) . . . . ? Rh6 Rh4 P22 C48 -90.1(3) . . . . ? Rh5 Rh4 P22 C48 -8.4(3) . . . . ? O21 Rh4 P22 C42 145.1(5) . . . . ? O22 Rh4 P22 C42 -163.5(2) . . . . ? P21 Rh4 P22 C42 8.3(2) . . . . ? Rh6 Rh4 P22 C42 152.2(2) . . . . ? Rh5 Rh4 P22 C42 -126.2(2) . . . . ? O21 Rh4 P22 C49 25.8(6) . . . . ? O22 Rh4 P22 C49 77.2(2) . . . . ? P21 Rh4 P22 C49 -111.0(2) . . . . ? Rh6 Rh4 P22 C49 32.8(2) . . . . ? Rh5 Rh4 P22 C49 114.5(2) . . . . ? O22 Rh5 P23 C55 -97.6(5) . . . . ? O21 Rh5 P23 C55 -47.9(3) . . . . ? P24 Rh5 P23 C55 125.1(3) . . . . ? Rh4 Rh5 P23 C55 -12.1(3) . . . . ? Rh6 Rh5 P23 C55 -91.6(3) . . . . ? O22 Rh5 P23 C53 144.1(5) . . . . ? O21 Rh5 P23 C53 -166.1(3) . . . . ? P24 Rh5 P23 C53 6.8(3) . . . . ? Rh4 Rh5 P23 C53 -130.4(3) . . . . ? Rh6 Rh5 P23 C53 150.2(3) . . . . ? O22 Rh5 P23 C56 24.9(5) . . . . ? O21 Rh5 P23 C56 74.7(2) . . . . ? P24 Rh5 P23 C56 -112.4(2) . . . . ? Rh4 Rh5 P23 C56 110.4(2) . . . . ? Rh6 Rh5 P23 C56 30.9(2) . . . . ? O22 Rh5 P24 C60 -43.7(3) . . . . ? O21 Rh5 P24 C60 -89.5(6) . . . . ? P23 Rh5 P24 C60 127.7(3) . . . . ? Rh4 Rh5 P24 C60 -87.1(3) . . . . ? Rh6 Rh5 P24 C60 -7.2(3) . . . . ? O22 Rh5 P24 C54 -161.6(3) . . . . ? O21 Rh5 P24 C54 152.6(5) . . . . ? P23 Rh5 P24 C54 9.8(3) . . . . ? Rh4 Rh5 P24 C54 155.0(3) . . . . ? Rh6 Rh5 P24 C54 -125.1(3) . . . . ? O22 Rh5 P24 C61 79.1(2) . . . . ? O21 Rh5 P24 C61 33.4(5) . . . . ? P23 Rh5 P24 C61 -109.5(2) . . . . ? Rh4 Rh5 P24 C61 35.7(2) . . . . ? Rh6 Rh5 P24 C61 115.6(2) . . . . ? O21 Rh6 P25 C67 -46.4(2) . . . . ? O22 Rh6 P25 C67 -94.7(5) . . . . ? P26 Rh6 P25 C67 126.2(2) . . . . ? Rh4 Rh6 P25 C67 -90.2(2) . . . . ? Rh5 Rh6 P25 C67 -10.3(2) . . . . ? O21 Rh6 P25 C65 -165.4(2) . . . . ? O22 Rh6 P25 C65 146.4(5) . . . . ? P26 Rh6 P25 C65 7.3(2) . . . . ? Rh4 Rh6 P25 C65 150.9(2) . . . . ? Rh5 Rh6 P25 C65 -129.2(2) . . . . ? O21 Rh6 P25 C68 75.4(2) . . . . ? O22 Rh6 P25 C68 27.1(5) . . . . ? P26 Rh6 P25 C68 -112.0(2) . . . . ? Rh4 Rh6 P25 C68 31.6(2) . . . . ? Rh5 Rh6 P25 C68 111.5(2) . . . . ? O21 Rh6 P26 C72 -91.9(5) . . . . ? O22 Rh6 P26 C72 -44.6(3) . . . . ? P25 Rh6 P26 C72 127.4(2) . . . . ? Rh4 Rh6 P26 C72 -7.6(2) . . . . ? Rh5 Rh6 P26 C72 -88.0(2) . . . . ? O21 Rh6 P26 C66 150.3(5) . . . . ? O22 Rh6 P26 C66 -162.4(2) . . . . ? P25 Rh6 P26 C66 9.5(2) . . . . ? Rh4 Rh6 P26 C66 -125.5(2) . . . . ? Rh5 Rh6 P26 C66 154.2(2) . . . . ? O21 Rh6 P26 C73 31.2(5) . . . . ? O22 Rh6 P26 C73 78.5(2) . . . . ? P25 Rh6 P26 C73 -109.6(2) . . . . ? Rh4 Rh6 P26 C73 115.45(19) . . . . ? Rh5 Rh6 P26 C73 35.1(2) . . . . ? O2 Rh2 O1 Rh3 45.33(11) . . . . ? P3 Rh2 O1 Rh3 -124.09(9) . . . . ? P4 Rh2 O1 Rh3 94.4(5) . . . . ? Rh1 Rh2 O1 Rh3 91.33(13) . . . . ? O2 Rh2 O1 Rh1 -46.00(11) . . . . ? P3 Rh2 O1 Rh1 144.58(8) . . . . ? P4 Rh2 O1 Rh1 3.1(6) . . . . ? Rh3 Rh2 O1 Rh1 -91.33(13) . . . . ? O2 Rh3 O1 Rh2 -45.60(11) . . . . ? P6 Rh3 O1 Rh2 2.4(5) . . . . ? P5 Rh3 O1 Rh2 144.55(8) . . . . ? Rh1 Rh3 O1 Rh2 -91.35(12) . . . . ? O2 Rh3 O1 Rh1 45.75(12) . . . . ? P6 Rh3 O1 Rh1 93.7(5) . . . . ? P5 Rh3 O1 Rh1 -124.10(9) . . . . ? Rh2 Rh3 O1 Rh1 91.35(12) . . . . ? O2 Rh1 O1 Rh2 46.18(12) . . . . ? P1 Rh1 O1 Rh2 -123.13(9) . . . . ? P2 Rh1 O1 Rh2 96.9(5) . . . . ? Rh3 Rh1 O1 Rh2 91.83(12) . . . . ? O2 Rh1 O1 Rh3 -45.65(12) . . . . ? P1 Rh1 O1 Rh3 145.04(8) . . . . ? P2 Rh1 O1 Rh3 5.0(5) . . . . ? Rh2 Rh1 O1 Rh3 -91.83(12) . . . . ? O1 Rh3 O2 Rh1 -45.69(12) . . . . ? P6 Rh3 O2 Rh1 142.98(8) . . . . ? P5 Rh3 O2 Rh1 8.9(5) . . . . ? Rh2 Rh3 O2 Rh1 -90.79(12) . . . . ? O1 Rh3 O2 Rh2 45.11(11) . . . . ? P6 Rh3 O2 Rh2 -126.23(8) . . . . ? P5 Rh3 O2 Rh2 99.7(4) . . . . ? Rh1 Rh3 O2 Rh2 90.79(12) . . . . ? O1 Rh1 O2 Rh3 45.66(12) . . . . ? P1 Rh1 O2 Rh3 100.7(4) . . . . ? P2 Rh1 O2 Rh3 -125.24(9) . . . . ? Rh2 Rh1 O2 Rh3 91.34(12) . . . . ? O1 Rh1 O2 Rh2 -45.68(12) . . . . ? P1 Rh1 O2 Rh2 9.3(5) . . . . ? P2 Rh1 O2 Rh2 143.42(8) . . . . ? Rh3 Rh1 O2 Rh2 -91.34(12) . . . . ? O1 Rh2 O2 Rh3 -45.32(11) . . . . ? P3 Rh2 O2 Rh3 8.1(5) . . . . ? P4 Rh2 O2 Rh3 143.07(8) . . . . ? Rh1 Rh2 O2 Rh3 -91.25(12) . . . . ? O1 Rh2 O2 Rh1 45.93(11) . . . . ? P3 Rh2 O2 Rh1 99.4(4) . . . . ? P4 Rh2 O2 Rh1 -125.69(9) . . . . ? Rh3 Rh2 O2 Rh1 91.25(12) . . . . ? O22 Rh4 O21 Rh6 -45.91(12) . . . . ? P21 Rh4 O21 Rh6 143.95(8) . . . . ? P22 Rh4 O21 Rh6 8.2(6) . . . . ? Rh5 Rh4 O21 Rh6 -91.25(11) . . . . ? O22 Rh4 O21 Rh5 45.34(12) . . . . ? P21 Rh4 O21 Rh5 -124.81(8) . . . . ? P22 Rh4 O21 Rh5 99.5(5) . . . . ? Rh6 Rh4 O21 Rh5 91.25(11) . . . . ? O22 Rh6 O21 Rh4 45.91(12) . . . . ? P25 Rh6 O21 Rh4 -124.49(9) . . . . ? P26 Rh6 O21 Rh4 95.9(4) . . . . ? Rh5 Rh6 O21 Rh4 91.32(12) . . . . ? O22 Rh6 O21 Rh5 -45.41(11) . . . . ? P25 Rh6 O21 Rh5 144.19(8) . . . . ? P26 Rh6 O21 Rh5 4.6(5) . . . . ? Rh4 Rh6 O21 Rh5 -91.32(12) . . . . ? O22 Rh5 O21 Rh4 -45.53(11) . . . . ? P23 Rh5 O21 Rh4 144.51(8) . . . . ? P24 Rh5 O21 Rh4 2.8(5) . . . . ? Rh6 Rh5 O21 Rh4 -91.12(12) . . . . ? O22 Rh5 O21 Rh6 45.59(11) . . . . ? P23 Rh5 O21 Rh6 -124.37(9) . . . . ? P24 Rh5 O21 Rh6 93.9(5) . . . . ? Rh4 Rh5 O21 Rh6 91.12(12) . . . . ? O21 Rh5 O22 Rh4 45.46(11) . . . . ? P23 Rh5 O22 Rh4 98.3(4) . . . . ? P24 Rh5 O22 Rh4 -125.78(9) . . . . ? Rh6 Rh5 O22 Rh4 91.04(12) . . . . ? O21 Rh5 O22 Rh6 -45.58(11) . . . . ? P23 Rh5 O22 Rh6 7.2(5) . . . . ? P24 Rh5 O22 Rh6 143.18(8) . . . . ? Rh4 Rh5 O22 Rh6 -91.04(12) . . . . ? O21 Rh4 O22 Rh5 -45.67(12) . . . . ? P21 Rh4 O22 Rh5 2.7(5) . . . . ? P22 Rh4 O22 Rh5 143.01(8) . . . . ? Rh6 Rh4 O22 Rh5 -91.56(12) . . . . ? O21 Rh4 O22 Rh6 45.88(12) . . . . ? P21 Rh4 O22 Rh6 94.2(4) . . . . ? P22 Rh4 O22 Rh6 -125.43(9) . . . . ? Rh5 Rh4 O22 Rh6 91.56(12) . . . . ? O21 Rh6 O22 Rh5 45.75(11) . . . . ? P25 Rh6 O22 Rh5 96.9(5) . . . . ? P26 Rh6 O22 Rh5 -125.32(8) . . . . ? Rh4 Rh6 O22 Rh5 91.58(12) . . . . ? O21 Rh6 O22 Rh4 -45.83(12) . . . . ? P25 Rh6 O22 Rh4 5.3(5) . . . . ? P26 Rh6 O22 Rh4 143.10(8) . . . . ? Rh5 Rh6 O22 Rh4 -91.58(12) . . . . ? C3 P1 C1 C2 -156.5(4) . . . . ? C4 P1 C1 C2 96.6(4) . . . . ? Rh1 P1 C1 C2 -27.4(5) . . . . ? P1 C1 C2 P2 32.8(5) . . . . ? C8 P2 C2 C1 -154.4(4) . . . . ? C9 P2 C2 C1 98.0(4) . . . . ? Rh1 P2 C2 C1 -27.4(5) . . . . ? C3 P1 C4 C5 -166.3(4) . . . . ? C1 P1 C4 C5 -61.3(4) . . . . ? Rh1 P1 C4 C5 62.5(4) . . . . ? C3 P1 C4 C7 -44.1(5) . . . . ? C1 P1 C4 C7 60.9(5) . . . . ? Rh1 P1 C4 C7 -175.3(3) . . . . ? C3 P1 C4 C6 76.5(4) . . . . ? C1 P1 C4 C6 -178.6(4) . . . . ? Rh1 P1 C4 C6 -54.8(4) . . . . ? C8 P2 C9 C11 -165.5(4) . . . . ? C2 P2 C9 C11 -60.3(4) . . . . ? Rh1 P2 C9 C11 64.0(4) . . . . ? C8 P2 C9 C12 77.8(4) . . . . ? C2 P2 C9 C12 -177.0(4) . . . . ? Rh1 P2 C9 C12 -52.7(4) . . . . ? C8 P2 C9 C10 -43.9(5) . . . . ? C2 P2 C9 C10 61.3(5) . . . . ? Rh1 P2 C9 C10 -174.4(4) . . . . ? C15 P3 C13 C14 -156.9(4) . . . . ? C16 P3 C13 C14 95.6(5) . . . . ? Rh2 P3 C13 C14 -26.7(5) . . . . ? P3 C13 C14 P4 32.2(5) . . . . ? C20 P4 C14 C13 -154.8(4) . . . . ? C22 P4 C14 C13 97.6(5) . . . . ? Rh2 P4 C14 C13 -27.0(5) . . . . ? C15 P3 C16 C19 70.9(5) . . . . ? C13 P3 C16 C19 176.7(4) . . . . ? Rh2 P3 C16 C19 -60.5(5) . . . . ? C15 P3 C16 C18 -171.3(4) . . . . ? C13 P3 C16 C18 -65.6(5) . . . . ? Rh2 P3 C16 C18 57.2(5) . . . . ? C15 P3 C16 C17 -50.6(6) . . . . ? C13 P3 C16 C17 55.1(6) . . . . ? Rh2 P3 C16 C17 177.9(5) . . . . ? C20 P4 C22 C24 76.0(5) . . . . ? C14 P4 C22 C24 -177.9(4) . . . . ? Rh2 P4 C22 C24 -53.9(5) . . . . ? C20 P4 C22 C23 -166.3(4) . . . . ? C14 P4 C22 C23 -60.2(5) . . . . ? Rh2 P4 C22 C23 63.7(5) . . . . ? C20 P4 C22 C25 -45.6(6) . . . . ? C14 P4 C22 C25 60.6(6) . . . . ? Rh2 P4 C22 C25 -175.5(5) . . . . ? C28 P5 C26 C27 -155.3(5) . . . . ? C29 P5 C26 C27 97.3(5) . . . . ? Rh3 P5 C26 C27 -26.4(5) . . . . ? P5 C26 C27 P6 33.0(5) . . . . ? C33 P6 C27 C26 -156.2(4) . . . . ? C34 P6 C27 C26 97.3(4) . . . . ? Rh3 P6 C27 C26 -28.3(5) . . . . ? C28 P5 C29 C31 -164.6(4) . . . . ? C26 P5 C29 C31 -59.2(5) . . . . ? Rh3 P5 C29 C31 64.0(4) . . . . ? C28 P5 C29 C32 77.4(5) . . . . ? C26 P5 C29 C32 -177.3(4) . . . . ? Rh3 P5 C29 C32 -54.0(4) . . . . ? C28 P5 C29 C30 -43.2(5) . . . . ? C26 P5 C29 C30 62.2(5) . . . . ? Rh3 P5 C29 C30 -174.6(4) . . . . ? C33 P6 C34 C35 -44.6(5) . . . . ? C27 P6 C34 C35 61.0(5) . . . . ? Rh3 P6 C34 C35 -175.1(4) . . . . ? C33 P6 C34 C37 76.1(4) . . . . ? C27 P6 C34 C37 -178.4(4) . . . . ? Rh3 P6 C34 C37 -54.4(4) . . . . ? C33 P6 C34 C36 -167.2(4) . . . . ? C27 P6 C34 C36 -61.7(5) . . . . ? Rh3 P6 C34 C36 62.3(4) . . . . ? C43 P21 C41 C42 -156.6(4) . . . . ? C44 P21 C41 C42 96.5(4) . . . . ? Rh4 P21 C41 C42 -27.5(5) . . . . ? P21 C41 C42 P22 32.7(6) . . . . ? C48 P22 C42 C41 -154.8(5) . . . . ? C49 P22 C42 C41 98.0(5) . . . . ? Rh4 P22 C42 C41 -26.9(5) . . . . ? C43 P21 C44 C46 73.3(4) . . . . ? C41 P21 C44 C46 179.2(4) . . . . ? Rh4 P21 C44 C46 -56.9(4) . . . . ? C43 P21 C44 C45 -168.8(4) . . . . ? C41 P21 C44 C45 -62.9(4) . . . . ? Rh4 P21 C44 C45 61.0(4) . . . . ? C43 P21 C44 C47 -48.4(5) . . . . ? C41 P21 C44 C47 57.5(5) . . . . ? Rh4 P21 C44 C47 -178.6(4) . . . . ? C48 P22 C49 C51 -166.7(4) . . . . ? C42 P22 C49 C51 -61.4(4) . . . . ? Rh4 P22 C49 C51 62.4(4) . . . . ? C48 P22 C49 C52 75.6(4) . . . . ? C42 P22 C49 C52 -179.2(4) . . . . ? Rh4 P22 C49 C52 -55.3(4) . . . . ? C48 P22 C49 C50 -44.9(5) . . . . ? C42 P22 C49 C50 60.4(5) . . . . ? Rh4 P22 C49 C50 -175.8(4) . . . . ? C55 P23 C53 C54 -154.2(5) . . . . ? C56 P23 C53 C54 98.9(5) . . . . ? Rh5 P23 C53 C54 -25.2(5) . . . . ? P23 C53 C54 P24 32.1(6) . . . . ? C60 P24 C54 C53 -156.1(5) . . . . ? C61 P24 C54 C53 96.6(5) . . . . ? Rh5 P24 C54 C53 -27.9(6) . . . . ? C55 P23 C56 C58 -48.8(6) . . . . ? C53 P23 C56 C58 56.3(5) . . . . ? Rh5 P23 C56 C58 179.9(4) . . . . ? C55 P23 C56 C59 -170.3(5) . . . . ? C53 P23 C56 C59 -65.2(5) . . . . ? Rh5 P23 C56 C59 58.4(5) . . . . ? C55 P23 C56 C57 72.9(5) . . . . ? C53 P23 C56 C57 178.0(4) . . . . ? Rh5 P23 C56 C57 -58.4(4) . . . . ? C60 P24 C61 C62 -166.6(5) . . . . ? C54 P24 C61 C62 -61.0(5) . . . . ? Rh5 P24 C61 C62 62.3(5) . . . . ? C60 P24 C61 C63 75.5(5) . . . . ? C54 P24 C61 C63 -178.9(4) . . . . ? Rh5 P24 C61 C63 -55.6(4) . . . . ? C60 P24 C61 C64 -44.2(6) . . . . ? C54 P24 C61 C64 61.4(6) . . . . ? Rh5 P24 C61 C64 -175.4(5) . . . . ? C67 P25 C65 C66 -154.5(4) . . . . ? C68 P25 C65 C66 99.0(4) . . . . ? Rh6 P25 C65 C66 -25.7(5) . . . . ? P25 C65 C66 P26 31.9(5) . . . . ? C72 P26 C66 C65 -155.3(4) . . . . ? C73 P26 C66 C65 96.9(4) . . . . ? Rh6 P26 C66 C65 -27.5(4) . . . . ? C67 P25 C68 C70 -167.5(4) . . . . ? C65 P25 C68 C70 -61.9(5) . . . . ? Rh6 P25 C68 C70 62.1(4) . . . . ? C67 P25 C68 C71 75.3(4) . . . . ? C65 P25 C68 C71 -179.1(4) . . . . ? Rh6 P25 C68 C71 -55.1(4) . . . . ? C67 P25 C68 C69 -46.1(5) . . . . ? C65 P25 C68 C69 59.5(5) . . . . ? Rh6 P25 C68 C69 -176.5(4) . . . . ? C72 P26 C73 C74 -167.0(4) . . . . ? C66 P26 C73 C74 -61.4(4) . . . . ? Rh6 P26 C73 C74 62.3(4) . . . . ? C72 P26 C73 C75 75.8(4) . . . . ? C66 P26 C73 C75 -178.6(4) . . . . ? Rh6 P26 C73 C75 -54.9(4) . . . . ? C72 P26 C73 C76 -44.6(5) . . . . ? C66 P26 C73 C76 61.0(5) . . . . ? Rh6 P26 C73 C76 -175.3(4) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.887 _refine_diff_density_min -0.556 _refine_diff_density_rms 0.064 # Attachment 'ks1164 BISP Cl Cluster fertig.cif' data_ks1164absom _database_code_depnum_ccdc_archive 'CCDC 883480' #TrackingRef 'ks1164 BISP Cl Cluster fertig.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C37 H86 B Cl4 F4 P6 Rh3' _chemical_formula_weight 1254.22 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.6676(19) _cell_length_b 12.005(2) _cell_length_c 12.658(3) _cell_angle_alpha 109.83(3) _cell_angle_beta 94.19(3) _cell_angle_gamma 90.56(3) _cell_volume 1377.3(5) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 25456 _cell_measurement_theta_min 1.72 _cell_measurement_theta_max 26.68 _exptl_crystal_description rod _exptl_crystal_colour 'pale red' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 642 _exptl_absorpt_coefficient_mu 1.295 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7072 _exptl_absorpt_correction_T_max 0.8905 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 125 mm ; _diffrn_reflns_number 19961 _diffrn_reflns_av_R_equivalents 0.0195 _diffrn_reflns_av_sigmaI/netI 0.0402 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 26.16 _reflns_number_total 10467 _reflns_number_gt 9425 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.018(18) _refine_ls_number_reflns 10467 _refine_ls_number_parameters 512 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0274 _refine_ls_R_factor_gt 0.0236 _refine_ls_wR_factor_ref 0.0490 _refine_ls_wR_factor_gt 0.0486 _refine_ls_goodness_of_fit_ref 0.991 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.57342(3) 0.43397(2) 1.09975(2) 0.02276(7) Uani 1 1 d . . . Rh2 Rh 0.56960(3) 0.41513(2) 0.83883(2) 0.02258(7) Uani 1 1 d . . . Rh3 Rh 0.49299(3) 0.18187(2) 0.89883(2) 0.02515(7) Uani 1 1 d . . . Cl1 Cl 0.70284(9) 0.31094(7) 0.94548(7) 0.02331(18) Uani 1 1 d . . . Cl2 Cl 0.38543(9) 0.37417(7) 0.94799(7) 0.02318(18) Uani 1 1 d . . . P1 P 0.74054(11) 0.46438(10) 1.23332(8) 0.0330(2) Uani 1 1 d . . . P2 P 0.45903(11) 0.56077(9) 1.22765(8) 0.0311(2) Uani 1 1 d . . . P3 P 0.73995(11) 0.48833(9) 0.77570(8) 0.0293(2) Uani 1 1 d . . . P4 P 0.43688(11) 0.47318(9) 0.72148(8) 0.0287(2) Uani 1 1 d . . . P5 P 0.59295(12) 0.01434(9) 0.82380(9) 0.0335(2) Uani 1 1 d . . . P6 P 0.30846(11) 0.07269(9) 0.89350(10) 0.0355(2) Uani 1 1 d . . . C1 C 0.7014(6) 0.5845(5) 1.3624(4) 0.0540(14) Uani 1 1 d . . . H1A H 0.7382 0.5655 1.4291 0.065 Uiso 1 1 calc R . . H1B H 0.7482 0.6592 1.3649 0.065 Uiso 1 1 calc R . . C2 C 0.5494(6) 0.6013(5) 1.3668(4) 0.0607(14) Uani 1 1 d . . . H2A H 0.5331 0.6853 1.4094 0.073 Uiso 1 1 calc R . . H2B H 0.5110 0.5524 1.4077 0.073 Uiso 1 1 calc R . . C3 C 0.9094(5) 0.5147(5) 1.2077(4) 0.0520(13) Uani 1 1 d . . . H3A H 0.9751 0.5251 1.2733 0.078 Uiso 1 1 calc R . . H3B H 0.9003 0.5904 1.1947 0.078 Uiso 1 1 calc R . . H3C H 0.9436 0.4557 1.1411 0.078 Uiso 1 1 calc R . . C4 C 0.7839(5) 0.3343(4) 1.2771(3) 0.0447(11) Uani 1 1 d . . . C5 C 0.8092(7) 0.2286(5) 1.1743(4) 0.0633(16) Uani 1 1 d . . . H5A H 0.8312 0.1603 1.1973 0.095 Uiso 1 1 calc R . . H5B H 0.8870 0.2475 1.1371 0.095 Uiso 1 1 calc R . . H5C H 0.7256 0.2096 1.1218 0.095 Uiso 1 1 calc R . . C6 C 0.9081(6) 0.3601(6) 1.3635(4) 0.0680(16) Uani 1 1 d . . . H6A H 0.9265 0.2898 1.3842 0.102 Uiso 1 1 calc R . . H6B H 0.8885 0.4264 1.4307 0.102 Uiso 1 1 calc R . . H6C H 0.9896 0.3808 1.3313 0.102 Uiso 1 1 calc R . . C7 C 0.6571(6) 0.3043(5) 1.3302(4) 0.0641(15) Uani 1 1 d . . . H7A H 0.6765 0.2361 1.3541 0.096 Uiso 1 1 calc R . . H7B H 0.5766 0.2852 1.2747 0.096 Uiso 1 1 calc R . . H7C H 0.6375 0.3726 1.3957 0.096 Uiso 1 1 calc R . . C8 C 0.2893(6) 0.5100(5) 1.2506(5) 0.0632(15) Uani 1 1 d . . . H8A H 0.2478 0.5735 1.3094 0.095 Uiso 1 1 calc R . . H8B H 0.2997 0.4406 1.2743 0.095 Uiso 1 1 calc R . . H8C H 0.2290 0.4885 1.1804 0.095 Uiso 1 1 calc R . . C9 C 0.4170(5) 0.7017(4) 1.2034(3) 0.0422(10) Uani 1 1 d . . . C10 C 0.5597(7) 0.7742(5) 1.2259(5) 0.0722(16) Uani 1 1 d . . . H10A H 0.5448 0.8501 1.2144 0.108 Uiso 1 1 calc R . . H10B H 0.6253 0.7289 1.1736 0.108 Uiso 1 1 calc R . . H10C H 0.5975 0.7888 1.3035 0.108 Uiso 1 1 calc R . . C11 C 0.3280(7) 0.7805(5) 1.2877(5) 0.0709(17) Uani 1 1 d . . . H11A H 0.3105 0.8525 1.2696 0.106 Uiso 1 1 calc R . . H11B H 0.3757 0.8018 1.3632 0.106 Uiso 1 1 calc R . . H11C H 0.2396 0.7387 1.2854 0.106 Uiso 1 1 calc R . . C12 C 0.3680(8) 0.6802(5) 1.0854(5) 0.081(2) Uani 1 1 d . . . H12A H 0.3469 0.7558 1.0752 0.122 Uiso 1 1 calc R . . H12B H 0.2841 0.6285 1.0656 0.122 Uiso 1 1 calc R . . H12C H 0.4404 0.6419 1.0365 0.122 Uiso 1 1 calc R . . C21 C 0.6745(5) 0.5915(4) 0.7057(4) 0.0405(10) Uani 1 1 d . . . H21A H 0.6597 0.6698 0.7625 0.049 Uiso 1 1 calc R . . H21B H 0.7425 0.6022 0.6548 0.049 Uiso 1 1 calc R . . C22 C 0.5395(5) 0.5396(4) 0.6394(3) 0.0369(10) Uani 1 1 d . . . H22A H 0.5582 0.4783 0.5672 0.044 Uiso 1 1 calc R . . H22B H 0.4865 0.6024 0.6223 0.044 Uiso 1 1 calc R . . C23 C 0.8360(5) 0.3859(4) 0.6688(4) 0.0430(11) Uani 1 1 d . . . H23A H 0.9091 0.4297 0.6479 0.065 Uiso 1 1 calc R . . H23B H 0.7729 0.3452 0.6023 0.065 Uiso 1 1 calc R . . H23C H 0.8780 0.3275 0.6985 0.065 Uiso 1 1 calc R . . C24 C 0.8767(4) 0.5818(4) 0.8839(4) 0.0386(10) Uani 1 1 d . . . C25 C 0.9603(5) 0.6601(4) 0.8362(5) 0.0506(12) Uani 1 1 d . . . H25A H 1.0308 0.7073 0.8941 0.076 Uiso 1 1 calc R . . H25B H 0.8979 0.7131 0.8132 0.076 Uiso 1 1 calc R . . H25C H 1.0057 0.6101 0.7708 0.076 Uiso 1 1 calc R . . C26 C 0.9736(5) 0.5003(4) 0.9197(4) 0.0426(11) Uani 1 1 d . . . H26A H 1.0453 0.5478 0.9763 0.064 Uiso 1 1 calc R . . H26B H 1.0176 0.4490 0.8540 0.064 Uiso 1 1 calc R . . H26C H 0.9207 0.4514 0.9519 0.064 Uiso 1 1 calc R . . C27 C 0.8035(5) 0.6582(4) 0.9852(4) 0.0524(12) Uani 1 1 d . . . H27A H 0.8725 0.7074 1.0432 0.079 Uiso 1 1 calc R . . H27B H 0.7521 0.6069 1.0158 0.079 Uiso 1 1 calc R . . H27C H 0.7388 0.7092 0.9615 0.079 Uiso 1 1 calc R . . C28 C 0.3161(5) 0.5876(4) 0.7849(4) 0.0395(11) Uani 1 1 d . . . H28A H 0.2618 0.6072 0.7255 0.059 Uiso 1 1 calc R . . H28B H 0.3680 0.6586 0.8352 0.059 Uiso 1 1 calc R . . H28C H 0.2534 0.5587 0.8281 0.059 Uiso 1 1 calc R . . C29 C 0.3289(4) 0.3546(4) 0.6116(3) 0.0364(9) Uani 1 1 d . . . C30 C 0.4221(5) 0.2577(4) 0.5476(4) 0.0496(12) Uani 1 1 d . . . H30A H 0.3655 0.1948 0.4900 0.074 Uiso 1 1 calc R . . H30B H 0.4711 0.2247 0.6002 0.074 Uiso 1 1 calc R . . H30C H 0.4897 0.2910 0.5115 0.074 Uiso 1 1 calc R . . C31 C 0.2286(5) 0.2991(5) 0.6695(4) 0.0618(15) Uani 1 1 d . . . H31A H 0.1714 0.2363 0.6124 0.093 Uiso 1 1 calc R . . H31B H 0.1687 0.3600 0.7135 0.093 Uiso 1 1 calc R . . H31C H 0.2817 0.2654 0.7197 0.093 Uiso 1 1 calc R . . C32 C 0.2455(7) 0.4007(5) 0.5290(4) 0.0691(17) Uani 1 1 d . . . H32A H 0.1905 0.3351 0.4733 0.104 Uiso 1 1 calc R . . H32B H 0.3091 0.4351 0.4905 0.104 Uiso 1 1 calc R . . H32C H 0.1834 0.4615 0.5702 0.104 Uiso 1 1 calc R . . C41 C 0.4836(5) -0.1132(4) 0.8182(4) 0.0458(11) Uani 1 1 d . . . H41A H 0.5012 -0.1817 0.7508 0.055 Uiso 1 1 calc R . . H41B H 0.5075 -0.1353 0.8857 0.055 Uiso 1 1 calc R . . C42 C 0.3303(5) -0.0845(4) 0.8133(4) 0.0480(11) Uani 1 1 d . . . H42A H 0.2768 -0.1345 0.8452 0.058 Uiso 1 1 calc R . . H42B H 0.2942 -0.1021 0.7339 0.058 Uiso 1 1 calc R . . C43 C 0.7564(5) -0.0073(4) 0.8963(4) 0.0467(11) Uani 1 1 d . . . H43A H 0.7915 -0.0851 0.8551 0.070 Uiso 1 1 calc R . . H43B H 0.7402 -0.0033 0.9730 0.070 Uiso 1 1 calc R . . H43C H 0.8247 0.0547 0.8994 0.070 Uiso 1 1 calc R . . C44 C 0.6379(5) -0.0160(4) 0.6748(3) 0.0459(11) Uani 1 1 d . . . C45 C 0.7251(5) 0.0908(4) 0.6727(4) 0.0470(11) Uani 1 1 d . . . H45A H 0.7499 0.0774 0.5957 0.070 Uiso 1 1 calc R . . H45B H 0.8099 0.1007 0.7229 0.070 Uiso 1 1 calc R . . H45C H 0.6712 0.1625 0.6981 0.070 Uiso 1 1 calc R . . C46 C 0.7196(7) -0.1285(4) 0.6315(4) 0.0699(18) Uani 1 1 d . . . H46A H 0.7408 -0.1413 0.5538 0.105 Uiso 1 1 calc R . . H46B H 0.6641 -0.1964 0.6336 0.105 Uiso 1 1 calc R . . H46C H 0.8062 -0.1201 0.6792 0.105 Uiso 1 1 calc R . . C47 C 0.5036(6) -0.0280(4) 0.6023(4) 0.0627(15) Uani 1 1 d . . . H47A H 0.5238 -0.0438 0.5239 0.094 Uiso 1 1 calc R . . H47B H 0.4535 0.0457 0.6290 0.094 Uiso 1 1 calc R . . H47C H 0.4463 -0.0937 0.6070 0.094 Uiso 1 1 calc R . . C48 C 0.1459(5) 0.1020(5) 0.8279(5) 0.0528(13) Uani 1 1 d . . . H48A H 0.0730 0.0466 0.8318 0.079 Uiso 1 1 calc R . . H48B H 0.1570 0.0919 0.7489 0.079 Uiso 1 1 calc R . . H48C H 0.1200 0.1834 0.8676 0.079 Uiso 1 1 calc R . . C49 C 0.2631(5) 0.0766(4) 1.0361(4) 0.0449(11) Uani 1 1 d . . . C50 C 0.2398(7) 0.2057(5) 1.1072(5) 0.0682(18) Uani 1 1 d . . . H50A H 0.2161 0.2097 1.1823 0.102 Uiso 1 1 calc R . . H50B H 0.1638 0.2363 1.0707 0.102 Uiso 1 1 calc R . . H50C H 0.3248 0.2537 1.1141 0.102 Uiso 1 1 calc R . . C51 C 0.1322(6) 0.0011(5) 1.0310(5) 0.0765(18) Uani 1 1 d . . . H51A H 0.1134 0.0060 1.1075 0.115 Uiso 1 1 calc R . . H51B H 0.1465 -0.0816 0.9858 0.115 Uiso 1 1 calc R . . H51C H 0.0532 0.0306 0.9965 0.115 Uiso 1 1 calc R . . C52 C 0.3854(6) 0.0348(5) 1.0927(5) 0.0649(15) Uani 1 1 d . . . H52A H 0.3628 0.0364 1.1674 0.097 Uiso 1 1 calc R . . H52B H 0.4667 0.0872 1.1005 0.097 Uiso 1 1 calc R . . H52C H 0.4058 -0.0463 1.0468 0.097 Uiso 1 1 calc R . . B1 B 0.1062(7) 0.7282(5) 0.5455(4) 0.0552(16) Uani 1 1 d . . . F1 F 0.0648(4) 0.7025(3) 0.4370(2) 0.0827(10) Uani 1 1 d . . . F2 F 0.2443(4) 0.7044(3) 0.5585(3) 0.0803(10) Uani 1 1 d . . . F3 F 0.0292(6) 0.6526(5) 0.5828(4) 0.1365(19) Uani 1 1 d . . . F4 F 0.0833(5) 0.8433(4) 0.6039(4) 0.133(2) Uani 1 1 d . . . C60 C 1.0065(7) 0.9446(7) 0.3933(6) 0.123(3) Uani 1 1 d D . . H60A H 1.0488 0.8671 0.3592 0.148 Uiso 0.766(4) 1 calc PR A 1 H60B H 1.0057 0.9602 0.4753 0.148 Uiso 0.766(4) 1 calc PR A 1 H60C H 0.9723 0.9033 0.4426 0.148 Uiso 0.234(4) 1 calc PR A 2 H60D H 1.1082 0.9361 0.3929 0.148 Uiso 0.234(4) 1 calc PR A 2 Cl3 Cl 1.1055(3) 1.0549(2) 0.3713(3) 0.1142(11) Uani 0.766(4) 1 d PD A 1 Cl4 Cl 0.8405(4) 0.9388(5) 0.3358(4) 0.178(2) Uani 0.766(4) 1 d PD A 1 Cl3' Cl 0.9740(12) 1.0871(8) 0.4475(11) 0.152(5) Uani 0.234(4) 1 d PD A 2 Cl4' Cl 0.9313(11) 0.8759(8) 0.2577(6) 0.106(3) Uani 0.234(4) 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02028(16) 0.02810(16) 0.01778(14) 0.00513(12) 0.00124(12) 0.00011(13) Rh2 0.02067(16) 0.02779(16) 0.02103(14) 0.01031(12) 0.00284(12) 0.00319(13) Rh3 0.02252(17) 0.02144(15) 0.02916(15) 0.00631(12) -0.00126(12) 0.00007(13) Cl1 0.0205(5) 0.0269(4) 0.0216(4) 0.0074(3) 0.0005(3) 0.0015(4) Cl2 0.0202(5) 0.0257(4) 0.0233(4) 0.0080(3) 0.0012(3) 0.0014(4) P1 0.0250(6) 0.0482(6) 0.0200(4) 0.0051(4) -0.0022(4) -0.0002(5) P2 0.0332(6) 0.0353(5) 0.0226(5) 0.0060(4) 0.0075(4) 0.0049(5) P3 0.0245(6) 0.0378(6) 0.0314(5) 0.0176(4) 0.0089(4) 0.0057(4) P4 0.0264(6) 0.0377(6) 0.0263(5) 0.0160(4) 0.0041(4) 0.0079(5) P5 0.0333(6) 0.0234(5) 0.0400(6) 0.0064(4) 0.0011(5) 0.0042(4) P6 0.0272(6) 0.0260(5) 0.0511(6) 0.0116(5) -0.0020(5) -0.0037(4) C1 0.050(3) 0.067(3) 0.027(2) -0.005(2) -0.005(2) -0.004(3) C2 0.071(4) 0.073(3) 0.029(2) 0.005(2) 0.002(2) 0.025(3) C3 0.032(3) 0.081(4) 0.039(2) 0.019(2) -0.007(2) -0.012(3) C4 0.038(3) 0.067(3) 0.030(2) 0.019(2) -0.0010(19) 0.013(2) C5 0.074(4) 0.075(4) 0.046(3) 0.025(3) 0.007(3) 0.026(3) C6 0.062(4) 0.099(4) 0.043(3) 0.029(3) -0.014(3) 0.021(3) C7 0.066(4) 0.087(4) 0.055(3) 0.042(3) 0.009(3) 0.012(3) C8 0.058(4) 0.047(3) 0.081(4) 0.011(3) 0.036(3) 0.008(3) C9 0.052(3) 0.040(2) 0.033(2) 0.0083(18) 0.009(2) 0.011(2) C10 0.078(4) 0.056(3) 0.076(4) 0.016(3) 0.002(3) -0.010(3) C11 0.094(5) 0.055(3) 0.065(3) 0.018(3) 0.029(3) 0.037(3) C12 0.127(6) 0.054(4) 0.063(4) 0.023(3) -0.006(4) 0.028(4) C21 0.040(3) 0.043(2) 0.049(2) 0.027(2) 0.012(2) 0.007(2) C22 0.043(3) 0.044(2) 0.033(2) 0.0232(18) 0.0104(19) 0.012(2) C23 0.040(3) 0.048(3) 0.044(2) 0.015(2) 0.020(2) 0.006(2) C24 0.027(2) 0.044(2) 0.047(2) 0.0164(19) 0.0096(18) -0.0030(19) C25 0.034(3) 0.045(3) 0.078(3) 0.027(2) 0.010(2) -0.006(2) C26 0.032(3) 0.059(3) 0.040(2) 0.022(2) -0.0001(19) -0.009(2) C27 0.044(3) 0.048(3) 0.054(3) 0.002(2) 0.009(2) -0.014(2) C28 0.041(3) 0.047(3) 0.036(2) 0.019(2) 0.0092(19) 0.018(2) C29 0.033(2) 0.050(2) 0.0277(19) 0.0155(18) -0.0014(17) 0.0054(19) C30 0.044(3) 0.051(3) 0.045(3) 0.006(2) 0.004(2) 0.003(2) C31 0.038(3) 0.093(4) 0.043(3) 0.010(3) -0.003(2) -0.020(3) C32 0.082(4) 0.071(4) 0.049(3) 0.020(3) -0.029(3) 0.008(3) C41 0.050(3) 0.025(2) 0.059(3) 0.010(2) 0.005(2) 0.003(2) C42 0.045(3) 0.028(2) 0.062(3) 0.005(2) -0.005(2) -0.009(2) C43 0.048(3) 0.036(2) 0.055(3) 0.015(2) -0.004(2) 0.004(2) C44 0.063(3) 0.029(2) 0.039(2) 0.0015(18) 0.008(2) 0.005(2) C45 0.057(3) 0.042(3) 0.041(2) 0.010(2) 0.014(2) 0.005(2) C46 0.110(5) 0.040(3) 0.056(3) 0.007(2) 0.033(3) 0.019(3) C47 0.087(4) 0.043(3) 0.046(3) 0.002(2) -0.013(3) -0.009(3) C48 0.033(3) 0.046(3) 0.077(4) 0.020(3) -0.009(2) -0.010(2) C49 0.042(3) 0.035(2) 0.061(3) 0.020(2) 0.008(2) -0.007(2) C50 0.092(5) 0.054(3) 0.066(3) 0.022(3) 0.039(3) 0.004(3) C51 0.066(4) 0.076(4) 0.093(4) 0.035(3) 0.013(3) -0.032(3) C52 0.068(4) 0.074(4) 0.064(3) 0.038(3) 0.006(3) 0.002(3) B1 0.070(4) 0.053(3) 0.031(3) 0.001(2) -0.007(3) 0.016(3) F1 0.104(3) 0.088(2) 0.0466(17) 0.0140(16) -0.0136(17) -0.007(2) F2 0.083(3) 0.064(2) 0.083(2) 0.0139(17) -0.0116(18) 0.0199(18) F3 0.140(4) 0.188(5) 0.137(4) 0.115(4) 0.066(3) 0.053(4) F4 0.129(4) 0.097(3) 0.105(3) -0.039(2) -0.061(3) 0.061(3) C60 0.123(8) 0.163(9) 0.125(7) 0.094(7) 0.040(6) 0.057(6) Cl3 0.1082(18) 0.0697(15) 0.152(3) 0.0259(15) -0.0089(18) -0.0147(14) Cl4 0.1082(18) 0.264(6) 0.184(4) 0.118(4) -0.035(3) -0.059(3) Cl3' 0.1082(18) 0.121(8) 0.192(12) 0.008(8) 0.017(8) -0.003(7) Cl4' 0.1082(18) 0.109(6) 0.072(5) 0.004(4) -0.035(4) -0.042(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P1 2.1846(13) . ? Rh1 P2 2.1872(13) . ? Rh1 Cl1 2.4489(13) . ? Rh1 Cl2 2.4570(12) . ? Rh1 Rh2 3.2305(7) . ? Rh1 Rh3 3.2673(14) . ? Rh2 P3 2.1825(12) . ? Rh2 P4 2.1862(11) . ? Rh2 Cl1 2.4433(11) . ? Rh2 Cl2 2.4749(11) . ? Rh2 Rh3 3.2330(8) . ? Rh3 P5 2.1811(13) . ? Rh3 P6 2.1867(13) . ? Rh3 Cl2 2.4423(12) . ? Rh3 Cl1 2.4512(12) . ? P1 C3 1.824(5) . ? P1 C1 1.843(5) . ? P1 C4 1.868(5) . ? P2 C2 1.814(5) . ? P2 C8 1.822(5) . ? P2 C9 1.862(4) . ? P3 C23 1.811(4) . ? P3 C21 1.843(4) . ? P3 C24 1.883(4) . ? P4 C28 1.821(4) . ? P4 C22 1.843(4) . ? P4 C29 1.862(4) . ? P5 C41 1.831(4) . ? P5 C43 1.834(5) . ? P5 C44 1.881(4) . ? P6 C48 1.817(5) . ? P6 C42 1.838(4) . ? P6 C49 1.873(5) . ? C1 C2 1.487(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C5 1.516(7) . ? C4 C6 1.518(6) . ? C4 C7 1.535(7) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C12 1.468(7) . ? C9 C11 1.496(6) . ? C9 C10 1.579(7) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C21 C22 1.505(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C26 1.516(6) . ? C24 C25 1.529(6) . ? C24 C27 1.528(6) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.519(6) . ? C29 C32 1.525(6) . ? C29 C31 1.531(6) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C41 C42 1.526(7) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C47 1.510(7) . ? C44 C46 1.527(7) . ? C44 C45 1.537(6) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C52 1.515(7) . ? C49 C50 1.534(7) . ? C49 C51 1.534(6) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? B1 F1 1.331(6) . ? B1 F4 1.358(7) . ? B1 F2 1.377(7) . ? B1 F3 1.388(8) . ? C60 Cl3' 1.656(8) . ? C60 Cl4 1.704(7) . ? C60 Cl4' 1.733(7) . ? C60 Cl3 1.736(6) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C60 H60C 0.9900 . ? C60 H60D 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Rh1 P2 85.70(5) . . ? P1 Rh1 Cl1 96.82(4) . . ? P2 Rh1 Cl1 172.85(4) . . ? P1 Rh1 Cl2 172.97(4) . . ? P2 Rh1 Cl2 97.78(4) . . ? Cl1 Rh1 Cl2 80.45(4) . . ? P1 Rh1 Rh2 132.74(4) . . ? P2 Rh1 Rh2 125.32(4) . . ? Cl1 Rh1 Rh2 48.60(3) . . ? Cl2 Rh1 Rh2 49.32(3) . . ? P1 Rh1 Rh3 125.68(4) . . ? P2 Rh1 Rh3 134.67(4) . . ? Cl1 Rh1 Rh3 48.21(3) . . ? Cl2 Rh1 Rh3 47.98(3) . . ? Rh2 Rh1 Rh3 59.67(2) . . ? P3 Rh2 P4 84.93(4) . . ? P3 Rh2 Cl1 99.46(4) . . ? P4 Rh2 Cl1 168.66(4) . . ? P3 Rh2 Cl2 166.90(4) . . ? P4 Rh2 Cl2 97.89(4) . . ? Cl1 Rh2 Cl2 80.21(3) . . ? P3 Rh2 Rh1 121.67(4) . . ? P4 Rh2 Rh1 136.77(3) . . ? Cl1 Rh2 Rh1 48.75(3) . . ? Cl2 Rh2 Rh1 48.84(3) . . ? P3 Rh2 Rh3 139.38(3) . . ? P4 Rh2 Rh3 122.13(4) . . ? Cl1 Rh2 Rh3 48.76(3) . . ? Cl2 Rh2 Rh3 48.46(3) . . ? Rh1 Rh2 Rh3 60.73(3) . . ? P5 Rh3 P6 85.60(5) . . ? P5 Rh3 Cl2 169.00(4) . . ? P6 Rh3 Cl2 98.40(4) . . ? P5 Rh3 Cl1 97.42(4) . . ? P6 Rh3 Cl1 168.48(4) . . ? Cl2 Rh3 Cl1 80.70(4) . . ? P5 Rh3 Rh2 121.82(4) . . ? P6 Rh3 Rh2 137.97(3) . . ? Cl2 Rh3 Rh2 49.33(3) . . ? Cl1 Rh3 Rh2 48.55(3) . . ? P5 Rh3 Rh1 136.62(4) . . ? P6 Rh3 Rh1 123.34(4) . . ? Cl2 Rh3 Rh1 48.37(3) . . ? Cl1 Rh3 Rh1 48.15(3) . . ? Rh2 Rh3 Rh1 59.599(19) . . ? Rh2 Cl1 Rh1 82.65(4) . . ? Rh2 Cl1 Rh3 82.68(4) . . ? Rh1 Cl1 Rh3 83.64(4) . . ? Rh3 Cl2 Rh1 83.65(4) . . ? Rh3 Cl2 Rh2 82.21(4) . . ? Rh1 Cl2 Rh2 81.84(3) . . ? C3 P1 C1 101.6(3) . . ? C3 P1 C4 102.9(2) . . ? C1 P1 C4 106.1(2) . . ? C3 P1 Rh1 117.24(16) . . ? C1 P1 Rh1 111.58(17) . . ? C4 P1 Rh1 115.82(15) . . ? C2 P2 C8 102.2(3) . . ? C2 P2 C9 106.8(2) . . ? C8 P2 C9 101.7(2) . . ? C2 P2 Rh1 111.91(18) . . ? C8 P2 Rh1 116.48(17) . . ? C9 P2 Rh1 116.30(14) . . ? C23 P3 C21 102.7(2) . . ? C23 P3 C24 104.8(2) . . ? C21 P3 C24 102.6(2) . . ? C23 P3 Rh2 117.56(16) . . ? C21 P3 Rh2 110.51(15) . . ? C24 P3 Rh2 116.74(13) . . ? C28 P4 C22 103.5(2) . . ? C28 P4 C29 105.0(2) . . ? C22 P4 C29 103.60(19) . . ? C28 P4 Rh2 115.92(14) . . ? C22 P4 Rh2 111.66(14) . . ? C29 P4 Rh2 115.79(13) . . ? C41 P5 C43 103.2(2) . . ? C41 P5 C44 105.1(2) . . ? C43 P5 C44 103.5(2) . . ? C41 P5 Rh3 112.20(16) . . ? C43 P5 Rh3 116.74(15) . . ? C44 P5 Rh3 114.71(15) . . ? C48 P6 C42 102.0(2) . . ? C48 P6 C49 103.8(2) . . ? C42 P6 C49 105.3(2) . . ? C48 P6 Rh3 118.69(17) . . ? C42 P6 Rh3 112.05(17) . . ? C49 P6 Rh3 113.46(15) . . ? C2 C1 P1 111.3(3) . . ? C2 C1 H1A 109.4 . . ? P1 C1 H1A 109.4 . . ? C2 C1 H1B 109.4 . . ? P1 C1 H1B 109.4 . . ? H1A C1 H1B 108.0 . . ? C1 C2 P2 112.4(3) . . ? C1 C2 H2A 109.1 . . ? P2 C2 H2A 109.1 . . ? C1 C2 H2B 109.1 . . ? P2 C2 H2B 109.1 . . ? H2A C2 H2B 107.9 . . ? P1 C3 H3A 109.5 . . ? P1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? P1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 C6 110.5(4) . . ? C5 C4 C7 108.3(4) . . ? C6 C4 C7 108.5(4) . . ? C5 C4 P1 109.6(3) . . ? C6 C4 P1 112.4(4) . . ? C7 C4 P1 107.4(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? P2 C8 H8A 109.5 . . ? P2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? P2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C12 C9 C11 114.6(5) . . ? C12 C9 C10 106.7(5) . . ? C11 C9 C10 103.7(4) . . ? C12 C9 P2 111.4(3) . . ? C11 C9 P2 114.1(3) . . ? C10 C9 P2 105.2(3) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C22 C21 P3 107.9(3) . . ? C22 C21 H21A 110.1 . . ? P3 C21 H21A 110.1 . . ? C22 C21 H21B 110.1 . . ? P3 C21 H21B 110.1 . . ? H21A C21 H21B 108.4 . . ? C21 C22 P4 109.7(3) . . ? C21 C22 H22A 109.7 . . ? P4 C22 H22A 109.7 . . ? C21 C22 H22B 109.7 . . ? P4 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? P3 C23 H23A 109.5 . . ? P3 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? P3 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C26 C24 C25 109.3(4) . . ? C26 C24 C27 109.5(4) . . ? C25 C24 C27 110.4(4) . . ? C26 C24 P3 108.5(3) . . ? C25 C24 P3 111.3(3) . . ? C27 C24 P3 107.7(3) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? P4 C28 H28A 109.5 . . ? P4 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? P4 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C32 109.6(4) . . ? C30 C29 C31 107.4(4) . . ? C32 C29 C31 109.0(4) . . ? C30 C29 P4 109.2(3) . . ? C32 C29 P4 112.7(3) . . ? C31 C29 P4 108.8(3) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C42 C41 P5 110.7(3) . . ? C42 C41 H41A 109.5 . . ? P5 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? P5 C41 H41B 109.5 . . ? H41A C41 H41B 108.1 . . ? C41 C42 P6 110.0(3) . . ? C41 C42 H42A 109.7 . . ? P6 C42 H42A 109.7 . . ? C41 C42 H42B 109.7 . . ? P6 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? P5 C43 H43A 109.5 . . ? P5 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? P5 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C47 C44 C46 110.1(4) . . ? C47 C44 C45 109.8(4) . . ? C46 C44 C45 109.6(4) . . ? C47 C44 P5 107.6(4) . . ? C46 C44 P5 111.9(3) . . ? C45 C44 P5 107.7(3) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? P6 C48 H48A 109.5 . . ? P6 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? P6 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C52 C49 C50 107.7(5) . . ? C52 C49 C51 110.1(4) . . ? C50 C49 C51 109.1(5) . . ? C52 C49 P6 108.7(3) . . ? C50 C49 P6 108.2(3) . . ? C51 C49 P6 112.8(4) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? F1 B1 F4 110.2(5) . . ? F1 B1 F2 110.6(5) . . ? F4 B1 F2 110.7(5) . . ? F1 B1 F3 106.0(5) . . ? F4 B1 F3 111.1(6) . . ? F2 B1 F3 108.0(5) . . ? Cl3' C60 Cl4 81.5(6) . . ? Cl3' C60 Cl4' 114.0(7) . . ? Cl4 C60 Cl4' 48.0(4) . . ? Cl3' C60 Cl3 57.1(5) . . ? Cl4 C60 Cl3 111.1(5) . . ? Cl4' C60 Cl3 99.4(5) . . ? Cl3' C60 H60A 165.8 . . ? Cl4 C60 H60A 109.4 . . ? Cl4' C60 H60A 70.5 . . ? Cl3 C60 H60A 109.4 . . ? Cl3' C60 H60B 75.4 . . ? Cl4 C60 H60B 109.4 . . ? Cl4' C60 H60B 149.3 . . ? Cl3 C60 H60B 109.4 . . ? H60A C60 H60B 108.0 . . ? Cl3' C60 H60C 108.8 . . ? Cl4 C60 H60C 88.3 . . ? Cl4' C60 H60C 108.8 . . ? Cl3 C60 H60C 151.8 . . ? H60A C60 H60C 81.2 . . ? H60B C60 H60C 43.0 . . ? Cl3' C60 H60D 108.8 . . ? Cl4 C60 H60D 156.1 . . ? Cl4' C60 H60D 108.8 . . ? Cl3 C60 H60D 61.9 . . ? H60A C60 H60D 57.7 . . ? H60B C60 H60D 94.3 . . ? H60C C60 H60D 107.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Rh1 Rh2 P3 -20.28(6) . . . . ? P2 Rh1 Rh2 P3 101.70(5) . . . . ? Cl1 Rh1 Rh2 P3 -73.48(5) . . . . ? Cl2 Rh1 Rh2 P3 168.73(4) . . . . ? Rh3 Rh1 Rh2 P3 -132.58(4) . . . . ? P1 Rh1 Rh2 P4 -140.60(6) . . . . ? P2 Rh1 Rh2 P4 -18.62(6) . . . . ? Cl1 Rh1 Rh2 P4 166.20(5) . . . . ? Cl2 Rh1 Rh2 P4 48.41(5) . . . . ? Rh3 Rh1 Rh2 P4 107.10(5) . . . . ? P1 Rh1 Rh2 Cl1 53.20(5) . . . . ? P2 Rh1 Rh2 Cl1 175.18(5) . . . . ? Cl2 Rh1 Rh2 Cl1 -117.79(4) . . . . ? Rh3 Rh1 Rh2 Cl1 -59.10(3) . . . . ? P1 Rh1 Rh2 Cl2 170.99(5) . . . . ? P2 Rh1 Rh2 Cl2 -67.03(5) . . . . ? Cl1 Rh1 Rh2 Cl2 117.79(4) . . . . ? Rh3 Rh1 Rh2 Cl2 58.68(4) . . . . ? P1 Rh1 Rh2 Rh3 112.30(5) . . . . ? P2 Rh1 Rh2 Rh3 -125.71(4) . . . . ? Cl1 Rh1 Rh2 Rh3 59.10(3) . . . . ? Cl2 Rh1 Rh2 Rh3 -58.68(4) . . . . ? P3 Rh2 Rh3 P5 -23.15(6) . . . . ? P4 Rh2 Rh3 P5 101.75(5) . . . . ? Cl1 Rh2 Rh3 P5 -69.80(5) . . . . ? Cl2 Rh2 Rh3 P5 171.88(4) . . . . ? Rh1 Rh2 Rh3 P5 -128.88(4) . . . . ? P3 Rh2 Rh3 P6 -146.76(6) . . . . ? P4 Rh2 Rh3 P6 -21.86(6) . . . . ? Cl1 Rh2 Rh3 P6 166.59(6) . . . . ? Cl2 Rh2 Rh3 P6 48.27(6) . . . . ? Rh1 Rh2 Rh3 P6 107.51(6) . . . . ? P3 Rh2 Rh3 Cl2 164.97(5) . . . . ? P4 Rh2 Rh3 Cl2 -70.13(5) . . . . ? Cl1 Rh2 Rh3 Cl2 118.32(4) . . . . ? Rh1 Rh2 Rh3 Cl2 59.24(4) . . . . ? P3 Rh2 Rh3 Cl1 46.65(5) . . . . ? P4 Rh2 Rh3 Cl1 171.55(4) . . . . ? Cl2 Rh2 Rh3 Cl1 -118.32(4) . . . . ? Rh1 Rh2 Rh3 Cl1 -59.08(4) . . . . ? P3 Rh2 Rh3 Rh1 105.73(6) . . . . ? P4 Rh2 Rh3 Rh1 -129.37(4) . . . . ? Cl1 Rh2 Rh3 Rh1 59.08(4) . . . . ? Cl2 Rh2 Rh3 Rh1 -59.24(4) . . . . ? P1 Rh1 Rh3 P5 -17.60(6) . . . . ? P2 Rh1 Rh3 P5 -143.06(6) . . . . ? Cl1 Rh1 Rh3 P5 45.93(5) . . . . ? Cl2 Rh1 Rh3 P5 166.31(5) . . . . ? Rh2 Rh1 Rh3 P5 105.62(5) . . . . ? P1 Rh1 Rh3 P6 106.63(5) . . . . ? P2 Rh1 Rh3 P6 -18.83(6) . . . . ? Cl1 Rh1 Rh3 P6 170.16(5) . . . . ? Cl2 Rh1 Rh3 P6 -69.46(5) . . . . ? Rh2 Rh1 Rh3 P6 -130.15(4) . . . . ? P1 Rh1 Rh3 Cl2 176.09(5) . . . . ? P2 Rh1 Rh3 Cl2 50.62(5) . . . . ? Cl1 Rh1 Rh3 Cl2 -120.38(4) . . . . ? Rh2 Rh1 Rh3 Cl2 -60.69(3) . . . . ? P1 Rh1 Rh3 Cl1 -63.53(5) . . . . ? P2 Rh1 Rh3 Cl1 171.00(5) . . . . ? Cl2 Rh1 Rh3 Cl1 120.38(4) . . . . ? Rh2 Rh1 Rh3 Cl1 59.69(3) . . . . ? P1 Rh1 Rh3 Rh2 -123.22(4) . . . . ? P2 Rh1 Rh3 Rh2 111.32(5) . . . . ? Cl1 Rh1 Rh3 Rh2 -59.69(3) . . . . ? Cl2 Rh1 Rh3 Rh2 60.69(3) . . . . ? P3 Rh2 Cl1 Rh1 124.19(4) . . . . ? P4 Rh2 Cl1 Rh1 -123.77(18) . . . . ? Cl2 Rh2 Cl1 Rh1 -42.52(3) . . . . ? Rh3 Rh2 Cl1 Rh1 -84.49(4) . . . . ? P3 Rh2 Cl1 Rh3 -151.32(4) . . . . ? P4 Rh2 Cl1 Rh3 -39.3(2) . . . . ? Cl2 Rh2 Cl1 Rh3 41.96(3) . . . . ? Rh1 Rh2 Cl1 Rh3 84.49(4) . . . . ? P1 Rh1 Cl1 Rh2 -143.68(4) . . . . ? P2 Rh1 Cl1 Rh2 -33.4(3) . . . . ? Cl2 Rh1 Cl1 Rh2 42.87(3) . . . . ? Rh3 Rh1 Cl1 Rh2 83.40(3) . . . . ? P1 Rh1 Cl1 Rh3 132.92(4) . . . . ? P2 Rh1 Cl1 Rh3 -116.8(3) . . . . ? Cl2 Rh1 Cl1 Rh3 -40.54(3) . . . . ? Rh2 Rh1 Cl1 Rh3 -83.40(3) . . . . ? P5 Rh3 Cl1 Rh2 126.47(4) . . . . ? P6 Rh3 Cl1 Rh2 -128.98(19) . . . . ? Cl2 Rh3 Cl1 Rh2 -42.58(3) . . . . ? Rh1 Rh3 Cl1 Rh2 -83.37(3) . . . . ? P5 Rh3 Cl1 Rh1 -150.16(4) . . . . ? P6 Rh3 Cl1 Rh1 -45.6(2) . . . . ? Cl2 Rh3 Cl1 Rh1 40.80(3) . . . . ? Rh2 Rh3 Cl1 Rh1 83.37(3) . . . . ? P5 Rh3 Cl2 Rh1 -121.6(2) . . . . ? P6 Rh3 Cl2 Rh1 127.74(4) . . . . ? Cl1 Rh3 Cl2 Rh1 -40.63(3) . . . . ? Rh2 Rh3 Cl2 Rh1 -82.60(3) . . . . ? P5 Rh3 Cl2 Rh2 -39.0(2) . . . . ? P6 Rh3 Cl2 Rh2 -149.66(4) . . . . ? Cl1 Rh3 Cl2 Rh2 41.96(3) . . . . ? Rh1 Rh3 Cl2 Rh2 82.60(3) . . . . ? P1 Rh1 Cl2 Rh3 -26.9(3) . . . . ? P2 Rh1 Cl2 Rh3 -146.30(4) . . . . ? Cl1 Rh1 Cl2 Rh3 40.71(3) . . . . ? Rh2 Rh1 Cl2 Rh3 83.01(4) . . . . ? P1 Rh1 Cl2 Rh2 -109.9(3) . . . . ? P2 Rh1 Cl2 Rh2 130.69(4) . . . . ? Cl1 Rh1 Cl2 Rh2 -42.29(3) . . . . ? Rh3 Rh1 Cl2 Rh2 -83.01(4) . . . . ? P3 Rh2 Cl2 Rh3 -131.85(15) . . . . ? P4 Rh2 Cl2 Rh3 126.48(4) . . . . ? Cl1 Rh2 Cl2 Rh3 -42.21(3) . . . . ? Rh1 Rh2 Cl2 Rh3 -84.66(4) . . . . ? P3 Rh2 Cl2 Rh1 -47.20(16) . . . . ? P4 Rh2 Cl2 Rh1 -148.86(3) . . . . ? Cl1 Rh2 Cl2 Rh1 42.45(3) . . . . ? Rh3 Rh2 Cl2 Rh1 84.66(4) . . . . ? P2 Rh1 P1 C3 -123.4(2) . . . . ? Cl1 Rh1 P1 C3 49.8(2) . . . . ? Cl2 Rh1 P1 C3 116.5(4) . . . . ? Rh2 Rh1 P1 C3 12.6(2) . . . . ? Rh3 Rh1 P1 C3 92.1(2) . . . . ? P2 Rh1 P1 C1 -6.9(2) . . . . ? Cl1 Rh1 P1 C1 166.4(2) . . . . ? Cl2 Rh1 P1 C1 -126.9(4) . . . . ? Rh2 Rh1 P1 C1 129.2(2) . . . . ? Rh3 Rh1 P1 C1 -151.4(2) . . . . ? P2 Rh1 P1 C4 114.70(16) . . . . ? Cl1 Rh1 P1 C4 -72.03(16) . . . . ? Cl2 Rh1 P1 C4 -5.3(4) . . . . ? Rh2 Rh1 P1 C4 -109.25(16) . . . . ? Rh3 Rh1 P1 C4 -29.79(17) . . . . ? P1 Rh1 P2 C2 -7.6(2) . . . . ? Cl1 Rh1 P2 C2 -118.6(4) . . . . ? Cl2 Rh1 P2 C2 166.3(2) . . . . ? Rh2 Rh1 P2 C2 -148.9(2) . . . . ? Rh3 Rh1 P2 C2 130.8(2) . . . . ? P1 Rh1 P2 C8 -124.6(2) . . . . ? Cl1 Rh1 P2 C8 124.4(4) . . . . ? Cl2 Rh1 P2 C8 49.2(2) . . . . ? Rh2 Rh1 P2 C8 94.0(2) . . . . ? Rh3 Rh1 P2 C8 13.8(2) . . . . ? P1 Rh1 P2 C9 115.48(18) . . . . ? Cl1 Rh1 P2 C9 4.5(4) . . . . ? Cl2 Rh1 P2 C9 -70.66(18) . . . . ? Rh2 Rh1 P2 C9 -25.85(18) . . . . ? Rh3 Rh1 P2 C9 -106.08(17) . . . . ? P4 Rh2 P3 C23 -99.03(19) . . . . ? Cl1 Rh2 P3 C23 70.44(19) . . . . ? Cl2 Rh2 P3 C23 157.9(2) . . . . ? Rh1 Rh2 P3 C23 117.38(18) . . . . ? Rh3 Rh2 P3 C23 36.77(19) . . . . ? P4 Rh2 P3 C21 18.36(16) . . . . ? Cl1 Rh2 P3 C21 -172.18(16) . . . . ? Cl2 Rh2 P3 C21 -84.8(2) . . . . ? Rh1 Rh2 P3 C21 -125.23(16) . . . . ? Rh3 Rh2 P3 C21 154.15(16) . . . . ? P4 Rh2 P3 C24 135.06(16) . . . . ? Cl1 Rh2 P3 C24 -55.48(16) . . . . ? Cl2 Rh2 P3 C24 31.9(2) . . . . ? Rh1 Rh2 P3 C24 -8.53(16) . . . . ? Rh3 Rh2 P3 C24 -89.14(16) . . . . ? P3 Rh2 P4 C28 -115.89(18) . . . . ? Cl1 Rh2 P4 C28 130.7(2) . . . . ? Cl2 Rh2 P4 C28 51.24(18) . . . . ? Rh1 Rh2 P4 C28 16.59(19) . . . . ? Rh3 Rh2 P4 C28 96.53(18) . . . . ? P3 Rh2 P4 C22 2.24(15) . . . . ? Cl1 Rh2 P4 C22 -111.1(2) . . . . ? Cl2 Rh2 P4 C22 169.37(15) . . . . ? Rh1 Rh2 P4 C22 134.72(15) . . . . ? Rh3 Rh2 P4 C22 -145.34(15) . . . . ? P3 Rh2 P4 C29 120.46(16) . . . . ? Cl1 Rh2 P4 C29 7.1(3) . . . . ? Cl2 Rh2 P4 C29 -72.41(15) . . . . ? Rh1 Rh2 P4 C29 -107.06(15) . . . . ? Rh3 Rh2 P4 C29 -27.12(16) . . . . ? P6 Rh3 P5 C41 -7.87(17) . . . . ? Cl2 Rh3 P5 C41 -119.7(3) . . . . ? Cl1 Rh3 P5 C41 160.95(17) . . . . ? Rh2 Rh3 P5 C41 -153.86(17) . . . . ? Rh1 Rh3 P5 C41 128.28(17) . . . . ? P6 Rh3 P5 C43 -126.67(19) . . . . ? Cl2 Rh3 P5 C43 121.5(3) . . . . ? Cl1 Rh3 P5 C43 42.14(19) . . . . ? Rh2 Rh3 P5 C43 87.33(19) . . . . ? Rh1 Rh3 P5 C43 9.5(2) . . . . ? P6 Rh3 P5 C44 111.97(18) . . . . ? Cl2 Rh3 P5 C44 0.1(3) . . . . ? Cl1 Rh3 P5 C44 -79.21(18) . . . . ? Rh2 Rh3 P5 C44 -34.02(18) . . . . ? Rh1 Rh3 P5 C44 -111.88(17) . . . . ? P5 Rh3 P6 C48 -127.7(2) . . . . ? Cl2 Rh3 P6 C48 41.9(2) . . . . ? Cl1 Rh3 P6 C48 126.5(3) . . . . ? Rh2 Rh3 P6 C48 7.0(2) . . . . ? Rh1 Rh3 P6 C48 87.0(2) . . . . ? P5 Rh3 P6 C42 -9.17(18) . . . . ? Cl2 Rh3 P6 C42 160.52(18) . . . . ? Cl1 Rh3 P6 C42 -114.9(3) . . . . ? Rh2 Rh3 P6 C42 125.62(17) . . . . ? Rh1 Rh3 P6 C42 -154.45(17) . . . . ? P5 Rh3 P6 C49 109.99(17) . . . . ? Cl2 Rh3 P6 C49 -80.33(17) . . . . ? Cl1 Rh3 P6 C49 4.3(3) . . . . ? Rh2 Rh3 P6 C49 -115.23(16) . . . . ? Rh1 Rh3 P6 C49 -35.30(17) . . . . ? C3 P1 C1 C2 149.0(4) . . . . ? C4 P1 C1 C2 -103.7(4) . . . . ? Rh1 P1 C1 C2 23.3(5) . . . . ? P1 C1 C2 P2 -29.2(6) . . . . ? C8 P2 C2 C1 149.5(4) . . . . ? C9 P2 C2 C1 -104.1(4) . . . . ? Rh1 P2 C2 C1 24.2(5) . . . . ? C3 P1 C4 C5 -77.0(4) . . . . ? C1 P1 C4 C5 176.6(4) . . . . ? Rh1 P1 C4 C5 52.2(4) . . . . ? C3 P1 C4 C6 46.3(4) . . . . ? C1 P1 C4 C6 -60.1(4) . . . . ? Rh1 P1 C4 C6 175.5(3) . . . . ? C3 P1 C4 C7 165.5(3) . . . . ? C1 P1 C4 C7 59.2(4) . . . . ? Rh1 P1 C4 C7 -65.3(3) . . . . ? C2 P2 C9 C12 168.9(4) . . . . ? C8 P2 C9 C12 -84.4(5) . . . . ? Rh1 P2 C9 C12 43.2(5) . . . . ? C2 P2 C9 C11 -59.4(5) . . . . ? C8 P2 C9 C11 47.3(4) . . . . ? Rh1 P2 C9 C11 174.9(3) . . . . ? C2 P2 C9 C10 53.6(4) . . . . ? C8 P2 C9 C10 160.3(3) . . . . ? Rh1 P2 C9 C10 -72.1(3) . . . . ? C23 P3 C21 C22 86.5(3) . . . . ? C24 P3 C21 C22 -164.9(3) . . . . ? Rh2 P3 C21 C22 -39.7(3) . . . . ? P3 C21 C22 P4 40.4(4) . . . . ? C28 P4 C22 C21 98.1(3) . . . . ? C29 P4 C22 C21 -152.5(3) . . . . ? Rh2 P4 C22 C21 -27.2(3) . . . . ? C23 P3 C24 C26 -53.3(3) . . . . ? C21 P3 C24 C26 -160.3(3) . . . . ? Rh2 P3 C24 C26 78.8(3) . . . . ? C23 P3 C24 C25 67.1(4) . . . . ? C21 P3 C24 C25 -39.9(4) . . . . ? Rh2 P3 C24 C25 -160.9(3) . . . . ? C23 P3 C24 C27 -171.8(3) . . . . ? C21 P3 C24 C27 81.2(3) . . . . ? Rh2 P3 C24 C27 -39.7(3) . . . . ? C28 P4 C29 C30 176.2(3) . . . . ? C22 P4 C29 C30 68.0(3) . . . . ? Rh2 P4 C29 C30 -54.6(3) . . . . ? C28 P4 C29 C32 54.1(4) . . . . ? C22 P4 C29 C32 -54.1(4) . . . . ? Rh2 P4 C29 C32 -176.7(3) . . . . ? C28 P4 C29 C31 -66.9(4) . . . . ? C22 P4 C29 C31 -175.1(3) . . . . ? Rh2 P4 C29 C31 62.3(4) . . . . ? C43 P5 C41 C42 153.3(3) . . . . ? C44 P5 C41 C42 -98.5(4) . . . . ? Rh3 P5 C41 C42 26.8(4) . . . . ? P5 C41 C42 P6 -33.1(4) . . . . ? C48 P6 C42 C41 155.7(4) . . . . ? C49 P6 C42 C41 -96.2(4) . . . . ? Rh3 P6 C42 C41 27.6(4) . . . . ? C41 P5 C44 C47 59.3(3) . . . . ? C43 P5 C44 C47 167.3(3) . . . . ? Rh3 P5 C44 C47 -64.4(3) . . . . ? C41 P5 C44 C46 -61.7(4) . . . . ? C43 P5 C44 C46 46.2(4) . . . . ? Rh3 P5 C44 C46 174.6(3) . . . . ? C41 P5 C44 C45 177.7(3) . . . . ? C43 P5 C44 C45 -74.4(4) . . . . ? Rh3 P5 C44 C45 54.0(4) . . . . ? C48 P6 C49 C52 171.4(3) . . . . ? C42 P6 C49 C52 64.6(4) . . . . ? Rh3 P6 C49 C52 -58.4(4) . . . . ? C48 P6 C49 C50 -71.8(4) . . . . ? C42 P6 C49 C50 -178.7(4) . . . . ? Rh3 P6 C49 C50 58.4(4) . . . . ? C48 P6 C49 C51 48.9(4) . . . . ? C42 P6 C49 C51 -57.9(4) . . . . ? Rh3 P6 C49 C51 179.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.16 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.623 _refine_diff_density_min -0.348 _refine_diff_density_rms 0.067