# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Andrew Weller' _publ_contact_author_address ; South Parks Road Oxford OX1 3QR ; _publ_contact_author_email andrew.weller@chem.ox.ac.uk loop_ _publ_author_name A.Weller L.Sewell A.Chaplin J.Abdalla # Attachment '- compound 3.cif' data_153abc10 _database_code_depnum_ccdc_archive 'CCDC 776219' #TrackingRef '- compound 3.cif' #---------------------------- # [Rh(H)2(PiBu2tBu)2][BArF4] #---------------------------- # start Validation Reply Form _vrf_PLAT432_153abc10 ; PROBLEM: Short Inter X...Y Contact C116 .. F124 .. 2.44 Ang. PROBLEM: Short Inter X...Y Contact C16 .. F111 .. 2.75 Ang. PROBLEM: Short Inter X...Y Contact C108 .. F103 .. 2.82 Ang. RESPONSE: The structure contains disordered cations and anions - the short contacts occur between disordered components. ; _vrf_PLAT041_153abc10 ; PROBLEM: Calc. and Reported SumFormula Strings Differ ? RESPONSE: This structure contains two independent molecules (Rh1 and Rh2) that lie on special positions. The hydride ligands about Rh2 were not reliably located in this structure. This responce also addresses: PLAT042, PLAT045, FORMU01 and CELLZ01. ; _vrf_PLAT301_153abc10 ; PROBLEM: Note: Main Residue Disorder ................... 41.00 Perc. RESPONSE: The structure contains extensive disorder. See details in _refine_special_details. ; # end Validation Reply Form #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic . _chemical_name_common . _chemical_melting_point 'not measured' _chemical_formula_moiety 'C24 H56 P2 Rh, C32 H12 B F24' _chemical_formula_sum 'C56 H68 B F24 P2 Rh' _chemical_formula_weight 1372.76 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' 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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.88050(10) _cell_length_b 13.05280(10) _cell_length_c 22.3154(2) _cell_angle_alpha 103.1981(3) _cell_angle_beta 94.4213(4) _cell_angle_gamma 118.4125(4) _cell_volume 3136.24(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 15663 _cell_measurement_theta_min 5.097 _cell_measurement_theta_max 29.131 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1400 _exptl_absorpt_coefficient_mu 0.430 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.904 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details 'Denzo/Scalepack (Otwinowski & Minor 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 26387 _diffrn_reflns_av_R_equivalents 0.0193 _diffrn_reflns_av_sigmaI/netI 0.0333 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 5.11 _diffrn_reflns_theta_max 27.88 _reflns_number_total 14829 _reflns_number_gt 11746 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997)' _computing_publication_material 'Bruker SHELXTL' _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. Solved with sir2004. H0A and H0B were located on the Fourier difference map and restrained; their isotropic displacement parameters were fixed to ride on the parent atom. The Following restraints were applied: Rh1-H0A = Rh1-H0B = 1.45 A (from initial location off difference map) H0A-H0B = 2.20 A (from initial location off difference map) P1-H0A = P1-H0B, P2-H0A = P2-H0B. The hydride ligands about Rh2 were not reliably located in this structure. Both independent molecules lie on special positions and are disordered across these points. Restraints were applied to the geometry of the phopshine ligands. Rotational disorder of the CF3 groups of the anion was treated by modelling the fluorine atoms or entire CF3 group over two sites and restraining their geometry. Restraints to thermal parameters were applied where necessary in order to maintain sensible values. ; _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^)+(0.0891P)^2^+3.6865P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 14829 _refine_ls_number_parameters 1244 _refine_ls_number_restraints 1704 _refine_ls_R_factor_all 0.0717 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.1669 _refine_ls_wR_factor_gt 0.1515 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.190 _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 1.0000 1.0000 0.5000 0.03528(11) Uani 1 2 d SD . . H0A H 1.012(5) 0.994(5) 0.5644(10) 0.042 Uiso 0.50 1 d PD A -1 H0B H 0.8701(12) 0.947(5) 0.484(3) 0.042 Uiso 0.50 1 d PD B -1 P1 P 1.0148(11) 1.1814(14) 0.5398(7) 0.0389(10) Uani 0.50 1 d PDU C -1 C1 C 0.9493(19) 1.224(2) 0.4814(5) 0.058(3) Uani 0.50 1 d PDU C -1 H1A H 0.8600 1.1741 0.4724 0.070 Uiso 0.50 1 calc PR C -1 H1B H 0.9733 1.3111 0.4978 0.070 Uiso 0.50 1 calc PR C -1 C2 C 0.9953(9) 1.2025(8) 0.4210(4) 0.0534(18) Uani 0.50 1 d PDU C -1 H2 H 1.0851 1.2574 0.4307 0.064 Uiso 0.50 1 calc PR C -1 C3 C 0.9653(9) 1.0714(7) 0.3936(4) 0.0573(19) Uani 0.50 1 d PDU C -1 H3A H 1.0068 1.0510 0.4234 0.086 Uiso 0.50 1 calc PR C -1 H3B H 0.9921 1.0625 0.3538 0.086 Uiso 0.50 1 calc PR C -1 H3C H 0.8778 1.0162 0.3859 0.086 Uiso 0.50 1 calc PR C -1 C4 C 0.9389(11) 1.2368(10) 0.3722(5) 0.071(2) Uani 0.50 1 d PDU C -1 H4A H 0.9667 1.2231 0.3331 0.106 Uiso 0.50 1 calc PR C -1 H4B H 0.9631 1.3232 0.3884 0.106 Uiso 0.50 1 calc PR C -1 H4C H 0.8506 1.1862 0.3637 0.106 Uiso 0.50 1 calc PR C -1 C5 C 1.1693(10) 1.3160(12) 0.5633(7) 0.046(3) Uani 0.50 1 d PDU C -1 H5A H 1.1926 1.3457 0.5267 0.055 Uiso 0.50 1 calc PR C -1 H5B H 1.1725 1.3827 0.5967 0.055 Uiso 0.50 1 calc PR C -1 C6 C 1.2576(8) 1.2788(8) 0.5881(4) 0.050(2) Uani 0.50 1 d PDU C -1 H6 H 1.2345 1.2494 0.6253 0.061 Uiso 0.50 1 calc PR C -1 C7 C 1.2602(7) 1.1808(7) 0.5375(4) 0.0522(18) Uani 0.50 1 d PDU C -1 H7A H 1.1863 1.1022 0.5309 0.078 Uiso 0.50 1 calc PR C -1 H7B H 1.3308 1.1746 0.5509 0.078 Uiso 0.50 1 calc PR C -1 H7C H 1.2652 1.2022 0.4981 0.078 Uiso 0.50 1 calc PR C -1 C8 C 1.3860(9) 1.3910(12) 0.6074(7) 0.068(3) Uani 0.50 1 d PDU C -1 H8A H 1.4427 1.3698 0.6249 0.102 Uiso 0.50 1 calc PR C -1 H8B H 1.3876 1.4576 0.6394 0.102 Uiso 0.50 1 calc PR C -1 H8C H 1.4094 1.4173 0.5704 0.102 Uiso 0.50 1 calc PR C -1 C9 C 0.9452(11) 1.2039(10) 0.6092(7) 0.048(3) Uani 0.50 1 d PDU C -1 C10 C 0.8170(12) 1.0932(14) 0.5959(8) 0.065(4) Uani 0.50 1 d PDU C -1 H10A H 0.7802 1.1027 0.6320 0.097 Uiso 0.50 1 calc PR C -1 H10B H 0.8212 1.0184 0.5890 0.097 Uiso 0.50 1 calc PR C -1 H10C H 0.7680 1.0877 0.5582 0.097 Uiso 0.50 1 calc PR C -1 C11 C 1.0256(10) 1.2135(10) 0.6678(5) 0.049(2) Uani 0.50 1 d PDU C -1 H11A H 0.9854 1.2130 0.7034 0.073 Uiso 0.50 1 calc PR C -1 H11B H 1.1036 1.2898 0.6786 0.073 Uiso 0.50 1 calc PR C -1 H11C H 1.0386 1.1440 0.6586 0.073 Uiso 0.50 1 calc PR C -1 C12 C 0.9414(12) 1.3229(12) 0.6189(7) 0.059(4) Uani 0.50 1 d PDU C -1 H12A H 0.8728 1.3080 0.5886 0.088 Uiso 0.50 1 calc PR C -1 H12B H 1.0167 1.3865 0.6125 0.088 Uiso 0.50 1 calc PR C -1 H12C H 0.9322 1.3499 0.6619 0.088 Uiso 0.50 1 calc PR C -1 P2 P 0.9907(11) 0.8120(14) 0.4574(7) 0.0389(10) Uani 0.50 1 d PDU C -1 C13 C 1.0653(17) 0.7795(18) 0.5178(4) 0.048(3) Uani 0.50 1 d PDU C -1 H13A H 1.0279 0.6895 0.5055 0.058 Uiso 0.50 1 calc PR C -1 H13B H 1.1503 0.8125 0.5134 0.058 Uiso 0.50 1 calc PR C -1 C14 C 1.0701(8) 0.8212(8) 0.5887(4) 0.0505(17) Uani 0.50 1 d PDU C -1 H14 H 1.1120 0.9124 0.6027 0.061 Uiso 0.50 1 calc PR C -1 C15 C 0.9442(8) 0.7733(9) 0.6025(5) 0.066(2) Uani 0.50 1 d PDU C -1 H15A H 0.9093 0.8199 0.5903 0.098 Uiso 0.50 1 calc PR C -1 H15B H 0.9494 0.7825 0.6476 0.098 Uiso 0.50 1 calc PR C -1 H15C H 0.8928 0.6868 0.5783 0.098 Uiso 0.50 1 calc PR C -1 C16 C 1.1423(10) 0.7850(10) 0.6271(5) 0.071(3) Uani 0.50 1 d PDU C -1 H16A H 1.1524 0.8225 0.6722 0.107 Uiso 0.50 1 calc PR C -1 H16B H 1.2219 0.8132 0.6165 0.107 Uiso 0.50 1 calc PR C -1 H16C H 1.0992 0.6959 0.6175 0.107 Uiso 0.50 1 calc PR C -1 C17 C 0.8329(10) 0.6860(14) 0.4254(7) 0.052(3) Uani 0.50 1 d PDU C -1 H17A H 0.8293 0.6462 0.3812 0.062 Uiso 0.50 1 calc PR C -1 H17B H 0.8204 0.6259 0.4483 0.062 Uiso 0.50 1 calc PR C -1 C18 C 0.7209(9) 0.6994(10) 0.4239(4) 0.059(3) Uani 0.50 1 d PDU C -1 H18 H 0.7401 0.7722 0.4093 0.071 Uiso 0.50 1 calc PR C -1 C19 C 0.6860(9) 0.7223(10) 0.4858(4) 0.071(2) Uani 0.50 1 d PDU C -1 H19A H 0.6225 0.7429 0.4813 0.106 Uiso 0.50 1 calc PR C -1 H19B H 0.7568 0.7903 0.5174 0.106 Uiso 0.50 1 calc PR C -1 H19C H 0.6559 0.6487 0.4993 0.106 Uiso 0.50 1 calc PR C -1 C20 C 0.6163(10) 0.5898(12) 0.3742(6) 0.066(3) Uani 0.50 1 d PDU C -1 H20A H 0.5857 0.5184 0.3897 0.099 Uiso 0.50 1 calc PR C -1 H20B H 0.6442 0.5730 0.3355 0.099 Uiso 0.50 1 calc PR C -1 H20C H 0.5516 0.6072 0.3655 0.099 Uiso 0.50 1 calc PR C -1 C21 C 1.0740(11) 0.8132(10) 0.3914(7) 0.045(3) Uani 0.50 1 d PDU C -1 C22 C 1.2012(12) 0.9233(15) 0.4137(8) 0.071(4) Uani 0.50 1 d PDU C -1 H22A H 1.2460 0.9231 0.3801 0.106 Uiso 0.50 1 calc PR C -1 H22B H 1.2424 0.9196 0.4512 0.106 Uiso 0.50 1 calc PR C -1 H22C H 1.1972 0.9983 0.4240 0.106 Uiso 0.50 1 calc PR C -1 C23 C 1.0085(11) 0.8209(11) 0.3348(5) 0.055(3) Uani 0.50 1 d PDU C -1 H23A H 0.9990 0.8925 0.3473 0.082 Uiso 0.50 1 calc PR C -1 H23B H 0.9286 0.7468 0.3185 0.082 Uiso 0.50 1 calc PR C -1 H23C H 1.0555 0.8285 0.3018 0.082 Uiso 0.50 1 calc PR C -1 C24 C 1.0813(11) 0.6978(12) 0.3730(6) 0.049(3) Uani 0.50 1 d PDU C -1 H24A H 1.1130 0.6931 0.3345 0.073 Uiso 0.50 1 calc PR C -1 H24B H 1.0005 0.6262 0.3654 0.073 Uiso 0.50 1 calc PR C -1 H24C H 1.1353 0.6995 0.4071 0.073 Uiso 0.50 1 calc PR C -1 Rh2 Rh 0.5000 0.0000 0.0000 0.03973(12) Uani 1 2 d S . . P11 P 0.6154(8) -0.0377(9) -0.0620(5) 0.0378(7) Uani 0.50 1 d PDU D -2 C101 C 0.7728(11) 0.0796(10) -0.0266(6) 0.072(3) Uani 0.50 1 d PDU D -2 H10D H 0.8062 0.0484 0.0013 0.087 Uiso 0.50 1 calc PR D -2 H10E H 0.8179 0.0900 -0.0608 0.087 Uiso 0.50 1 calc PR D -2 C102 C 0.7993(9) 0.2058(10) 0.0115(5) 0.088(3) Uani 0.50 1 d PDU D -2 H102 H 0.7871 0.2456 -0.0195 0.106 Uiso 0.50 1 calc PR D -2 C103 C 0.7211(8) 0.2086(9) 0.0570(5) 0.066(2) Uani 0.50 1 d PDU D -2 H10F H 0.6363 0.1616 0.0344 0.100 Uiso 0.50 1 calc PR D -2 H10G H 0.7434 0.2934 0.0771 0.100 Uiso 0.50 1 calc PR D -2 H10H H 0.7324 0.1728 0.0892 0.100 Uiso 0.50 1 calc PR D -2 C104 C 0.9323(9) 0.2834(12) 0.0453(7) 0.094(4) Uani 0.50 1 d PDU D -2 H10I H 0.9594 0.3700 0.0522 0.141 Uiso 0.50 1 calc PR D -2 H10J H 0.9807 0.2612 0.0193 0.141 Uiso 0.50 1 calc PR D -2 H10K H 0.9423 0.2689 0.0860 0.141 Uiso 0.50 1 calc PR D -2 C105 C 0.5894(17) -0.0300(13) -0.1422(5) 0.039(2) Uani 0.50 1 d PDU D -2 H10L H 0.6593 -0.0213 -0.1610 0.046 Uiso 0.50 1 calc PR D -2 H10M H 0.5165 -0.1068 -0.1684 0.046 Uiso 0.50 1 calc PR D -2 C106 C 0.5722(8) 0.0786(7) -0.1421(4) 0.0431(16) Uani 0.50 1 d PDU D -2 H106 H 0.6486 0.1546 -0.1169 0.052 Uiso 0.50 1 calc PR D -2 C107 C 0.4715(9) 0.0753(9) -0.1113(5) 0.063(2) Uani 0.50 1 d PDU D -2 H10N H 0.3938 0.0074 -0.1377 0.095 Uiso 0.50 1 calc PR D -2 H10O H 0.4726 0.1524 -0.1063 0.095 Uiso 0.50 1 calc PR D -2 H10P H 0.4823 0.0640 -0.0698 0.095 Uiso 0.50 1 calc PR D -2 C108 C 0.5543(11) 0.0866(11) -0.2084(4) 0.075(3) Uani 0.50 1 d PDU D -2 H10Q H 0.4757 0.0176 -0.2333 0.113 Uiso 0.50 1 calc PR D -2 H10R H 0.6187 0.0839 -0.2281 0.113 Uiso 0.50 1 calc PR D -2 H10S H 0.5568 0.1634 -0.2068 0.113 Uiso 0.50 1 calc PR D -2 C109 C 0.6043(8) -0.1890(10) -0.0739(4) 0.045(2) Uani 0.50 1 d PDU D -2 C110 C 0.6436(9) -0.2006(9) -0.0107(5) 0.060(2) Uani 0.50 1 d PDU D -2 H11D H 0.6454 -0.2766 -0.0177 0.090 Uiso 0.50 1 calc PR D -2 H11E H 0.5861 -0.2018 0.0159 0.090 Uiso 0.50 1 calc PR D -2 H11F H 0.7244 -0.1308 0.0104 0.090 Uiso 0.50 1 calc PR D -2 C111 C 0.4715(10) -0.2910(8) -0.1011(5) 0.071(3) Uani 0.50 1 d PDU D -2 H11G H 0.4424 -0.2838 -0.1409 0.107 Uiso 0.50 1 calc PR D -2 H11H H 0.4221 -0.2834 -0.0711 0.107 Uiso 0.50 1 calc PR D -2 H11I H 0.4655 -0.3708 -0.1086 0.107 Uiso 0.50 1 calc PR D -2 C112 C 0.6777(10) -0.2105(10) -0.1197(5) 0.067(3) Uani 0.50 1 d PDU D -2 H11J H 0.7528 -0.1335 -0.1142 0.101 Uiso 0.50 1 calc PR D -2 H11K H 0.6308 -0.2411 -0.1629 0.101 Uiso 0.50 1 calc PR D -2 H11L H 0.6972 -0.2708 -0.1116 0.101 Uiso 0.50 1 calc PR D -2 P12 P 0.3657(8) 0.0297(9) 0.0602(5) 0.0378(7) Uani 0.50 1 d PDU D -2 C113 C 0.2096(8) -0.0956(9) 0.0402(4) 0.047(2) Uani 0.50 1 d PDU D -2 H11M H 0.2081 -0.1617 0.0555 0.056 Uiso 0.50 1 calc PR D -2 H11N H 0.1625 -0.0663 0.0642 0.056 Uiso 0.50 1 calc PR D -2 C114 C 0.1430(7) -0.1524(6) -0.0298(3) 0.0500(16) Uani 0.50 1 d PDU D -2 H114 H 0.1922 -0.0997 -0.0547 0.060 Uiso 0.50 1 calc PR D -2 C115 C 0.1199(9) -0.2808(8) -0.0570(5) 0.061(2) Uani 0.50 1 d PDU D -2 H11O H 0.1973 -0.2784 -0.0558 0.092 Uiso 0.50 1 calc PR D -2 H11P H 0.0743 -0.3148 -0.1007 0.092 Uiso 0.50 1 calc PR D -2 H11Q H 0.0731 -0.3322 -0.0321 0.092 Uiso 0.50 1 calc PR D -2 C116 C 0.0196(8) -0.1596(10) -0.0353(5) 0.068(2) Uani 0.50 1 d PDU D -2 H11R H -0.0288 -0.2077 -0.0782 0.102 Uiso 0.50 1 calc PR D -2 H11S H 0.0320 -0.0770 -0.0261 0.102 Uiso 0.50 1 calc PR D -2 H11T H -0.0230 -0.1987 -0.0052 0.102 Uiso 0.50 1 calc PR D -2 C117 C 0.414(3) 0.036(2) 0.1411(8) 0.071(4) Uani 0.50 1 d PDU D -2 H11U H 0.4721 0.1237 0.1639 0.085 Uiso 0.50 1 calc PR D -2 H11V H 0.3424 0.0127 0.1599 0.085 Uiso 0.50 1 calc PR D -2 C118 C 0.4725(11) -0.0344(10) 0.1586(5) 0.073(3) Uani 0.50 1 d PDU D -2 H118 H 0.5499 -0.0061 0.1435 0.088 Uiso 0.50 1 calc PR D -2 C119 C 0.3961(13) -0.1688(11) 0.1287(7) 0.104(4) Uani 0.50 1 d PDU D -2 H11W H 0.3202 -0.1994 0.1433 0.156 Uiso 0.50 1 calc PR D -2 H11X H 0.4393 -0.2087 0.1403 0.156 Uiso 0.50 1 calc PR D -2 H11Y H 0.3786 -0.1869 0.0827 0.156 Uiso 0.50 1 calc PR D -2 C120 C 0.5035(13) -0.0061(13) 0.2299(5) 0.090(3) Uani 0.50 1 d PDU D -2 H12D H 0.4293 -0.0315 0.2461 0.135 Uiso 0.50 1 calc PR D -2 H12E H 0.5587 0.0819 0.2492 0.135 Uiso 0.50 1 calc PR D -2 H12F H 0.5424 -0.0505 0.2402 0.135 Uiso 0.50 1 calc PR D -2 C121 C 0.3570(7) 0.1703(9) 0.0658(4) 0.042(2) Uani 0.50 1 d PDU D -2 C122 C 0.3040(9) 0.1632(9) 0.0008(4) 0.057(2) Uani 0.50 1 d PDU D -2 H12G H 0.3049 0.2394 0.0027 0.086 Uiso 0.50 1 calc PR D -2 H12H H 0.2206 0.0945 -0.0134 0.086 Uiso 0.50 1 calc PR D -2 H12I H 0.3523 0.1512 -0.0289 0.086 Uiso 0.50 1 calc PR D -2 C123 C 0.4813(9) 0.2807(9) 0.0901(5) 0.073(3) Uani 0.50 1 d PDU D -2 H12J H 0.4782 0.3536 0.0886 0.109 Uiso 0.50 1 calc PR D -2 H12K H 0.5356 0.2711 0.0639 0.109 Uiso 0.50 1 calc PR D -2 H12L H 0.5114 0.2895 0.1337 0.109 Uiso 0.50 1 calc PR D -2 C124 C 0.2732(9) 0.1781(10) 0.1077(5) 0.059(2) Uani 0.50 1 d PDU D -2 H12M H 0.2994 0.1740 0.1490 0.088 Uiso 0.50 1 calc PR D -2 H12N H 0.1908 0.1098 0.0885 0.088 Uiso 0.50 1 calc PR D -2 H12O H 0.2749 0.2555 0.1127 0.088 Uiso 0.50 1 calc PR D -2 B200 B 0.7671(3) 0.5078(3) 0.75003(14) 0.0254(6) Uani 1 1 d . . . C201 C 0.6984(3) 0.4070(3) 0.68008(14) 0.0290(6) Uani 1 1 d . . . C202 C 0.6168(3) 0.2835(3) 0.67223(15) 0.0327(6) Uani 1 1 d . . . H202 H 0.5985 0.2577 0.7085 0.039 Uiso 1 1 calc R . . C203 C 0.5617(3) 0.1973(3) 0.61288(16) 0.0397(7) Uani 1 1 d D E . C204 C 0.5874(4) 0.2294(3) 0.55851(16) 0.0448(8) Uani 1 1 d . . . H204 H 0.5489 0.1707 0.5180 0.054 Uiso 1 1 calc R . . C205 C 0.6711(4) 0.3503(3) 0.56510(16) 0.0439(8) Uani 1 1 d D F . C206 C 0.7239(3) 0.4367(3) 0.62424(15) 0.0361(7) Uani 1 1 d . . . H206 H 0.7794 0.5191 0.6270 0.043 Uiso 1 1 calc R . . C207 C 0.4716(4) 0.0673(4) 0.60823(18) 0.0554(10) Uani 1 1 d D . . F1 F 0.3928(3) 0.0598(3) 0.64467(19) 0.0860(13) Uani 0.911(5) 1 d PDU E 1 F2 F 0.5222(3) 0.0082(3) 0.6258(2) 0.0958(15) Uani 0.911(5) 1 d PDU E 1 F3 F 0.4066(4) 0.0011(3) 0.54985(15) 0.0905(13) Uani 0.911(5) 1 d PDU E 1 F101 F 0.493(2) -0.0126(10) 0.5713(13) 0.086(8) Uani 0.089(5) 1 d PDU E 2 F102 F 0.3593(8) 0.0360(16) 0.5836(14) 0.087(8) Uani 0.089(5) 1 d PDU E 2 F103 F 0.469(2) 0.0450(15) 0.6631(6) 0.074(7) Uani 0.089(5) 1 d PDU E 2 C208 C 0.7039(4) 0.3896(4) 0.50748(18) 0.0650(13) Uani 1 1 d D . . F4 F 0.6674(8) 0.4695(8) 0.5025(4) 0.084(2) Uani 0.653(19) 1 d PDU F 1 F5 F 0.6427(11) 0.2989(5) 0.4543(2) 0.103(3) Uani 0.653(19) 1 d PDU F 1 F6 F 0.8187(5) 0.4459(10) 0.5087(4) 0.086(2) Uani 0.653(19) 1 d PDU F 1 F104 F 0.7110(18) 0.3031(9) 0.4651(6) 0.084(4) Uani 0.347(19) 1 d PDU F 2 F105 F 0.8165(9) 0.4858(11) 0.5208(5) 0.082(4) Uani 0.347(19) 1 d PDU F 2 F106 F 0.6324(12) 0.4168(18) 0.4812(7) 0.099(5) Uani 0.347(19) 1 d PDU F 2 C209 C 0.8894(3) 0.5010(3) 0.76907(13) 0.0270(5) Uani 1 1 d . . . C210 C 0.8862(3) 0.4168(3) 0.79946(14) 0.0320(6) Uani 1 1 d . . . H210 H 0.8131 0.3655 0.8103 0.038 Uiso 1 1 calc R . . C211 C 0.9870(3) 0.4061(3) 0.81423(14) 0.0374(7) Uani 1 1 d D G . C212 C 1.0945(3) 0.4771(3) 0.79877(16) 0.0405(8) Uani 1 1 d . . . H212 H 1.1636 0.4709 0.8097 0.049 Uiso 1 1 calc R . . C213 C 1.0988(3) 0.5577(3) 0.76686(16) 0.0389(7) Uani 1 1 d D H . C214 C 0.9983(3) 0.5693(3) 0.75205(15) 0.0319(6) Uani 1 1 d . . . H214 H 1.0042 0.6252 0.7298 0.038 Uiso 1 1 calc R . . C215 C 0.9739(3) 0.3136(4) 0.84827(17) 0.0537(10) Uani 1 1 d D . . F7 F 1.0819(7) 0.3285(13) 0.8696(6) 0.075(3) Uani 0.54(3) 1 d PDU G 1 F8 F 0.9025(14) 0.1998(5) 0.8131(5) 0.076(3) Uani 0.54(3) 1 d PDU G 1 F9 F 0.9289(14) 0.3297(11) 0.8997(4) 0.058(2) Uani 0.54(3) 1 d PDU G 1 F107 F 0.8746(10) 0.2039(6) 0.8205(6) 0.056(3) Uani 0.46(3) 1 d PDU G 2 F108 F 0.9649(17) 0.3508(11) 0.9076(4) 0.067(3) Uani 0.46(3) 1 d PDU G 2 F109 F 1.0659(10) 0.2945(15) 0.8507(9) 0.071(3) Uani 0.46(3) 1 d PDU G 2 C216 C 1.2127(3) 0.6345(4) 0.7477(2) 0.0566(10) Uani 1 1 d D . . F10 F 1.2455(6) 0.7525(4) 0.7643(4) 0.089(2) Uani 0.691(15) 1 d PDU H 1 F11 F 1.3061(4) 0.6303(9) 0.7714(5) 0.102(3) Uani 0.691(15) 1 d PDU H 1 F12 F 1.1988(5) 0.6042(7) 0.6852(2) 0.084(2) Uani 0.691(15) 1 d PDU H 1 F110 F 1.2792(10) 0.5811(11) 0.7388(8) 0.078(4) Uani 0.309(15) 1 d PDU H 2 F111 F 1.1971(9) 0.6593(18) 0.6953(6) 0.084(4) Uani 0.309(15) 1 d PDU H 2 F112 F 1.2848(11) 0.7411(10) 0.7911(7) 0.103(5) Uani 0.309(15) 1 d PDU H 2 C217 C 0.6815(3) 0.4755(2) 0.80168(14) 0.0263(5) Uani 1 1 d . . . C218 C 0.5561(3) 0.4208(3) 0.78454(16) 0.0341(6) Uani 1 1 d . . . H218 H 0.5197 0.4023 0.7419 0.041 Uiso 1 1 calc R . . C219 C 0.4825(3) 0.3925(3) 0.82782(18) 0.0413(8) Uani 1 1 d D I . C220 C 0.5304(3) 0.4186(3) 0.89055(19) 0.0429(8) Uani 1 1 d . . . H220 H 0.4798 0.3975 0.9198 0.051 Uiso 1 1 calc R . . C221 C 0.6554(3) 0.4769(3) 0.90933(16) 0.0399(7) Uani 1 1 d D J . C222 C 0.7287(3) 0.5050(3) 0.86585(15) 0.0318(6) Uani 1 1 d . . . H222 H 0.8139 0.5456 0.8803 0.038 Uiso 1 1 calc R . . C223 C 0.3482(4) 0.3306(4) 0.8046(2) 0.0653(13) Uani 1 1 d D . . F13 F 0.3072(5) 0.2412(11) 0.7506(4) 0.077(2) Uani 0.65(3) 1 d PDU I 1 F14 F 0.3151(6) 0.4083(8) 0.7939(9) 0.108(3) Uani 0.65(3) 1 d PDU I 1 F15 F 0.2883(5) 0.2818(13) 0.8467(4) 0.093(3) Uani 0.65(3) 1 d PDU I 1 F113 F 0.2879(9) 0.325(2) 0.8503(5) 0.097(5) Uani 0.35(3) 1 d PDU I 2 F114 F 0.3031(10) 0.2152(10) 0.7681(11) 0.080(4) Uani 0.35(3) 1 d PDU I 2 F115 F 0.3179(9) 0.3851(18) 0.7682(11) 0.090(5) Uani 0.35(3) 1 d PDU I 2 C224 C 0.7110(4) 0.5053(4) 0.9764(2) 0.0603(12) Uani 1 1 d D . . F16 F 0.6346(6) 0.4820(9) 1.0131(3) 0.104(3) Uani 0.573(11) 1 d PDU J 1 F17 F 0.7819(9) 0.4646(9) 0.9865(2) 0.091(3) Uani 0.573(11) 1 d PDU J 1 F18 F 0.7891(6) 0.6295(5) 1.0024(3) 0.086(2) Uani 0.573(11) 1 d PDU J 1 F116 F 0.8238(6) 0.5799(12) 0.9937(3) 0.118(4) Uani 0.427(11) 1 d PDU J 2 F117 F 0.6555(9) 0.5334(10) 1.0172(3) 0.078(3) Uani 0.427(11) 1 d PDU J 2 F118 F 0.6962(12) 0.3970(8) 0.9838(4) 0.098(3) Uani 0.427(11) 1 d PDU J 2 C225 C 0.7985(3) 0.6449(3) 0.74895(14) 0.0292(6) Uani 1 1 d . . . C226 C 0.7165(3) 0.6623(3) 0.71398(16) 0.0362(7) Uani 1 1 d . . . H226 H 0.6438 0.5926 0.6882 0.043 Uiso 1 1 calc R . . C227 C 0.7372(4) 0.7777(3) 0.71552(18) 0.0465(9) Uani 1 1 d D K . C228 C 0.8413(4) 0.8805(4) 0.7514(2) 0.0569(11) Uani 1 1 d . K . H228 H 0.8564 0.9594 0.7517 0.068 Uiso 1 1 calc R . . C229 C 0.9242(4) 0.8672(3) 0.7873(2) 0.0579(11) Uani 1 1 d D . . C230 C 0.9025(3) 0.7517(3) 0.78615(19) 0.0425(8) Uani 1 1 d . L . H230 H 0.9605 0.7452 0.8115 0.051 Uiso 1 1 calc R . . C231 C 0.6412(5) 0.7868(4) 0.6772(2) 0.0717(15) Uani 1 1 d D . . F19 F 0.5458(6) 0.7575(9) 0.7039(4) 0.096(3) Uani 0.50 1 d PDU K 1 F20 F 0.5965(8) 0.7071(7) 0.6198(3) 0.092(3) Uani 0.50 1 d PDU K 1 F21 F 0.6769(10) 0.8945(6) 0.6716(5) 0.125(4) Uani 0.50 1 d PDU K 1 F119 F 0.6507(9) 0.7664(9) 0.6174(3) 0.109(3) Uani 0.50 1 d PDU K 2 F120 F 0.6629(8) 0.9011(6) 0.6956(4) 0.100(3) Uani 0.50 1 d PDU K 2 F121 F 0.5317(5) 0.7149(8) 0.6802(5) 0.093(3) Uani 0.50 1 d PDU K 2 C232 C 1.0381(6) 0.9839(6) 0.8206(3) 0.0791(19) Uani 0.658(8) 1 d PDU L 1 F22 F 1.1252(5) 0.9659(6) 0.8427(4) 0.101(3) Uani 0.658(8) 1 d PDU L 1 F23 F 1.0211(5) 1.0445(6) 0.8724(3) 0.102(2) Uani 0.658(8) 1 d PDU L 1 F24 F 1.0771(5) 1.0610(5) 0.7868(3) 0.119(3) Uani 0.658(8) 1 d PDU L 1 C332 C 1.0371(9) 0.9674(8) 0.8361(5) 0.0791(19) Uani 0.342(8) 1 d PDU L 2 F122 F 1.0575(10) 1.0785(6) 0.8380(7) 0.100(4) Uani 0.342(8) 1 d PDU L 2 F123 F 1.1349(8) 0.9650(13) 0.8215(7) 0.111(5) Uani 0.342(8) 1 d PDU L 2 F124 F 1.0381(10) 0.9651(10) 0.8954(4) 0.121(4) Uani 0.342(8) 1 d PDU L 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 0.0412(2) 0.0384(2) 0.03135(19) 0.00704(14) 0.00756(14) 0.02564(17) P1 0.0440(9) 0.0359(12) 0.0380(10) 0.0031(10) 0.0099(8) 0.0246(7) C1 0.061(5) 0.055(4) 0.057(4) 0.017(3) 0.009(3) 0.029(3) C2 0.058(3) 0.057(3) 0.051(3) 0.026(3) 0.010(3) 0.030(3) C3 0.073(4) 0.061(4) 0.042(3) 0.019(3) 0.011(3) 0.036(3) C4 0.076(4) 0.074(4) 0.062(4) 0.030(3) 0.008(4) 0.036(4) C5 0.045(4) 0.040(4) 0.053(4) 0.009(3) 0.006(3) 0.025(3) C6 0.046(3) 0.054(4) 0.048(3) 0.013(3) -0.002(3) 0.025(3) C7 0.047(3) 0.055(4) 0.061(4) 0.011(3) 0.007(3) 0.035(3) C8 0.057(5) 0.071(5) 0.069(5) 0.011(4) -0.001(4) 0.034(4) C9 0.045(4) 0.046(4) 0.045(4) -0.001(3) 0.017(3) 0.023(3) C10 0.057(5) 0.066(5) 0.056(5) 0.005(4) 0.022(4) 0.024(4) C11 0.050(4) 0.049(4) 0.035(4) 0.005(3) 0.011(3) 0.019(3) C12 0.060(5) 0.056(5) 0.060(5) 0.005(4) 0.025(4) 0.033(4) P2 0.0440(9) 0.0359(12) 0.0380(10) 0.0031(10) 0.0099(8) 0.0246(7) C13 0.056(4) 0.044(4) 0.047(4) 0.016(3) 0.011(3) 0.026(3) C14 0.062(3) 0.048(3) 0.047(3) 0.019(2) 0.011(3) 0.031(3) C15 0.071(4) 0.066(4) 0.056(4) 0.025(3) 0.018(3) 0.029(3) C16 0.082(5) 0.070(4) 0.062(4) 0.031(4) 0.007(4) 0.035(4) C17 0.050(4) 0.047(4) 0.058(5) 0.011(3) 0.013(3) 0.026(3) C18 0.055(4) 0.054(4) 0.065(4) 0.017(3) 0.004(3) 0.027(3) C19 0.060(4) 0.070(4) 0.078(4) 0.018(4) 0.016(3) 0.032(3) C20 0.057(5) 0.066(5) 0.063(5) 0.013(4) 0.001(4) 0.027(4) C21 0.046(4) 0.051(4) 0.040(4) 0.007(3) 0.014(3) 0.028(3) C22 0.059(5) 0.073(6) 0.065(6) 0.012(4) 0.028(4) 0.024(4) C23 0.056(5) 0.060(5) 0.040(4) 0.006(3) 0.017(3) 0.026(4) C24 0.049(4) 0.055(5) 0.047(4) 0.011(3) 0.023(3) 0.030(3) Rh2 0.0363(2) 0.0318(2) 0.0452(2) 0.00270(15) 0.00350(16) 0.01750(16) P11 0.045(2) 0.0342(10) 0.0363(6) 0.0077(7) 0.0086(13) 0.0232(13) C101 0.067(4) 0.073(4) 0.080(5) 0.021(4) 0.020(4) 0.039(3) C102 0.076(4) 0.085(4) 0.085(4) 0.016(3) 0.019(3) 0.031(3) C103 0.064(4) 0.061(4) 0.062(4) 0.010(3) 0.016(3) 0.025(3) C104 0.079(5) 0.096(5) 0.088(5) 0.015(4) 0.021(4) 0.035(4) C105 0.050(4) 0.037(3) 0.032(3) 0.014(3) 0.011(3) 0.023(3) C106 0.054(3) 0.037(3) 0.041(3) 0.021(2) 0.009(2) 0.022(2) C107 0.070(4) 0.067(4) 0.070(4) 0.032(3) 0.023(3) 0.042(3) C108 0.085(5) 0.075(4) 0.068(4) 0.032(4) 0.011(4) 0.039(4) C109 0.054(4) 0.042(4) 0.053(4) 0.015(3) 0.018(3) 0.033(3) C110 0.068(5) 0.053(4) 0.067(4) 0.018(3) 0.000(4) 0.039(4) C111 0.078(5) 0.047(4) 0.087(5) 0.014(3) 0.003(4) 0.035(4) C112 0.072(5) 0.060(4) 0.074(5) 0.016(3) 0.033(4) 0.036(4) P12 0.045(2) 0.0342(10) 0.0363(6) 0.0077(7) 0.0086(13) 0.0232(13) C113 0.042(3) 0.047(3) 0.036(3) 0.009(3) 0.005(3) 0.015(3) C114 0.054(3) 0.047(3) 0.038(3) 0.011(2) 0.000(2) 0.019(2) C115 0.060(4) 0.057(4) 0.060(4) 0.004(3) 0.013(3) 0.030(3) C116 0.059(4) 0.077(4) 0.061(4) 0.011(3) 0.002(3) 0.034(3) C117 0.078(5) 0.072(5) 0.067(5) 0.027(4) 0.021(4) 0.039(4) C118 0.080(4) 0.078(4) 0.070(4) 0.032(3) 0.022(3) 0.042(3) C119 0.106(5) 0.100(5) 0.105(6) 0.035(4) 0.012(4) 0.052(4) C120 0.095(5) 0.098(5) 0.082(5) 0.040(4) 0.020(4) 0.046(4) C121 0.043(3) 0.040(3) 0.050(4) 0.009(3) 0.011(3) 0.028(3) C122 0.064(4) 0.048(4) 0.061(4) 0.017(3) 0.000(3) 0.031(3) C123 0.066(5) 0.054(4) 0.098(5) 0.012(4) -0.003(4) 0.038(4) C124 0.057(4) 0.058(4) 0.069(4) 0.013(3) 0.021(3) 0.037(3) B200 0.0274(15) 0.0251(15) 0.0267(15) 0.0077(12) 0.0054(12) 0.0157(13) C201 0.0298(14) 0.0307(14) 0.0314(14) 0.0073(11) 0.0034(11) 0.0205(12) C202 0.0336(15) 0.0306(15) 0.0309(15) 0.0058(12) 0.0020(12) 0.0163(12) C203 0.0391(17) 0.0325(16) 0.0401(17) 0.0017(13) 0.0001(14) 0.0177(14) C204 0.052(2) 0.0458(19) 0.0322(16) -0.0010(14) -0.0049(15) 0.0293(17) C205 0.061(2) 0.049(2) 0.0302(16) 0.0106(14) 0.0065(15) 0.0363(18) C206 0.0464(18) 0.0370(16) 0.0306(15) 0.0105(13) 0.0064(13) 0.0257(15) C207 0.049(2) 0.038(2) 0.052(2) -0.0038(17) 0.0009(18) 0.0107(17) F1 0.069(2) 0.0483(17) 0.102(3) 0.0020(16) 0.0329(19) 0.0074(15) F2 0.077(2) 0.0461(17) 0.153(4) 0.041(2) 0.003(2) 0.0210(16) F3 0.092(2) 0.0503(17) 0.0595(19) -0.0105(14) -0.0129(17) -0.0012(16) F101 0.089(11) 0.060(10) 0.092(11) 0.019(8) 0.015(9) 0.028(8) F102 0.073(10) 0.076(10) 0.090(11) 0.013(9) 0.012(9) 0.026(8) F103 0.069(10) 0.051(9) 0.091(10) 0.021(8) 0.016(8) 0.023(7) C208 0.099(4) 0.059(3) 0.0310(19) 0.0129(18) 0.010(2) 0.037(3) F4 0.119(5) 0.089(4) 0.058(3) 0.041(3) 0.010(3) 0.057(4) F5 0.159(7) 0.085(4) 0.031(2) 0.009(2) 0.010(3) 0.042(4) F6 0.103(4) 0.111(5) 0.058(4) 0.040(4) 0.044(3) 0.056(3) F104 0.125(8) 0.074(5) 0.056(5) 0.027(4) 0.050(5) 0.046(5) F105 0.107(7) 0.070(6) 0.045(5) 0.020(4) 0.036(4) 0.022(5) F106 0.105(7) 0.122(8) 0.068(6) 0.053(6) -0.011(5) 0.050(6) C209 0.0287(14) 0.0275(13) 0.0238(13) 0.0025(10) 0.0031(10) 0.0161(11) C210 0.0362(16) 0.0355(15) 0.0302(14) 0.0079(12) 0.0076(12) 0.0236(13) C211 0.0460(18) 0.0492(19) 0.0295(15) 0.0099(13) 0.0065(13) 0.0348(16) C212 0.0384(17) 0.052(2) 0.0359(16) 0.0035(14) 0.0010(13) 0.0320(16) C213 0.0274(15) 0.0431(18) 0.0417(17) 0.0052(14) 0.0060(13) 0.0180(14) C214 0.0293(14) 0.0333(15) 0.0328(15) 0.0076(12) 0.0062(12) 0.0168(12) C215 0.065(3) 0.074(3) 0.053(2) 0.032(2) 0.016(2) 0.053(2) F7 0.091(4) 0.117(6) 0.064(5) 0.036(4) 0.007(3) 0.086(4) F8 0.121(6) 0.066(4) 0.073(4) 0.025(3) 0.026(4) 0.071(4) F9 0.078(6) 0.085(5) 0.049(3) 0.040(3) 0.028(3) 0.060(4) F107 0.059(4) 0.038(3) 0.082(5) 0.029(3) 0.015(3) 0.028(3) F108 0.071(7) 0.096(6) 0.045(4) 0.030(4) 0.007(3) 0.047(5) F109 0.071(5) 0.077(6) 0.110(7) 0.059(5) 0.041(4) 0.055(4) C216 0.0329(19) 0.065(3) 0.073(3) 0.024(2) 0.0147(19) 0.0241(19) F10 0.060(3) 0.058(3) 0.135(5) 0.034(3) 0.039(3) 0.013(2) F11 0.033(2) 0.133(5) 0.157(6) 0.082(5) 0.016(3) 0.039(3) F12 0.066(3) 0.091(4) 0.085(3) 0.029(3) 0.045(2) 0.026(3) F110 0.048(5) 0.089(6) 0.112(8) 0.025(5) 0.042(5) 0.045(5) F111 0.048(5) 0.107(8) 0.101(7) 0.060(6) 0.028(5) 0.029(5) F112 0.062(6) 0.083(7) 0.116(8) 0.017(6) 0.024(6) 0.006(5) C217 0.0279(13) 0.0232(13) 0.0320(14) 0.0084(11) 0.0077(11) 0.0160(11) C218 0.0299(15) 0.0323(15) 0.0416(17) 0.0083(13) 0.0073(13) 0.0182(13) C219 0.0309(16) 0.0365(17) 0.060(2) 0.0119(15) 0.0179(15) 0.0199(14) C220 0.0456(19) 0.0411(18) 0.058(2) 0.0231(16) 0.0315(17) 0.0275(16) C221 0.0484(19) 0.0470(19) 0.0379(17) 0.0179(15) 0.0189(15) 0.0310(16) C222 0.0330(15) 0.0368(16) 0.0321(15) 0.0111(12) 0.0104(12) 0.0219(13) C223 0.034(2) 0.063(3) 0.089(3) 0.010(3) 0.021(2) 0.0209(19) F13 0.033(2) 0.090(4) 0.076(4) 0.012(3) 0.010(2) 0.013(2) F14 0.051(3) 0.106(4) 0.179(8) 0.020(5) 0.013(4) 0.061(3) F15 0.045(3) 0.087(5) 0.106(4) 0.011(3) 0.040(3) 0.008(3) F113 0.041(5) 0.115(9) 0.096(7) -0.014(6) 0.034(4) 0.028(5) F114 0.049(5) 0.070(6) 0.085(8) -0.001(5) 0.021(5) 0.012(4) F115 0.048(5) 0.118(8) 0.116(9) 0.030(6) 0.014(5) 0.053(5) C224 0.078(3) 0.094(4) 0.041(2) 0.035(2) 0.031(2) 0.058(3) F16 0.104(5) 0.132(7) 0.053(3) 0.039(4) 0.048(3) 0.034(4) F17 0.137(6) 0.136(6) 0.049(3) 0.019(3) 0.002(3) 0.113(5) F18 0.106(5) 0.090(4) 0.054(3) 0.008(3) -0.018(3) 0.056(3) F116 0.077(5) 0.174(8) 0.043(4) 0.046(5) 0.011(3) 0.014(5) F117 0.117(6) 0.110(6) 0.048(4) 0.013(4) 0.025(4) 0.092(5) F118 0.132(7) 0.105(6) 0.073(5) 0.043(4) -0.008(5) 0.071(5) C225 0.0335(15) 0.0289(14) 0.0318(14) 0.0109(12) 0.0116(12) 0.0196(12) C226 0.0465(18) 0.0378(17) 0.0353(16) 0.0142(13) 0.0129(14) 0.0277(15) C227 0.069(2) 0.050(2) 0.052(2) 0.0304(18) 0.0295(19) 0.045(2) C228 0.071(3) 0.038(2) 0.087(3) 0.033(2) 0.044(2) 0.037(2) C229 0.046(2) 0.0265(17) 0.095(3) 0.0103(19) 0.025(2) 0.0158(15) C230 0.0365(17) 0.0284(16) 0.061(2) 0.0086(15) 0.0101(16) 0.0175(14) C231 0.118(5) 0.082(4) 0.063(3) 0.038(3) 0.028(3) 0.079(4) F19 0.088(5) 0.141(8) 0.095(6) 0.034(5) 0.016(4) 0.086(5) F20 0.119(6) 0.104(5) 0.088(5) 0.036(4) 0.000(4) 0.084(5) F21 0.164(7) 0.100(5) 0.161(8) 0.090(5) 0.025(5) 0.085(5) F119 0.158(7) 0.140(7) 0.075(4) 0.052(4) 0.023(4) 0.102(6) F120 0.141(6) 0.091(5) 0.125(6) 0.042(4) 0.023(5) 0.100(5) F121 0.083(5) 0.091(5) 0.126(7) 0.046(5) -0.004(4) 0.059(4) C232 0.068(3) 0.035(3) 0.125(4) 0.023(3) 0.015(3) 0.021(2) F22 0.057(3) 0.056(3) 0.146(6) -0.008(3) -0.010(3) 0.018(2) F23 0.098(4) 0.077(4) 0.082(4) -0.020(3) 0.002(3) 0.029(3) F24 0.108(4) 0.054(3) 0.126(5) 0.034(3) 0.018(4) -0.012(3) C332 0.068(3) 0.035(3) 0.125(4) 0.023(3) 0.015(3) 0.021(2) F122 0.097(6) 0.041(4) 0.138(8) 0.005(5) 0.008(6) 0.029(4) F123 0.061(6) 0.082(7) 0.150(9) -0.005(6) 0.018(6) 0.025(5) F124 0.092(6) 0.071(6) 0.130(7) -0.012(5) -0.021(6) 0.013(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 H3A 1.9645 . ? Rh1 H7A 2.0715 . ? Rh1 P1 2.240(18) . ? Rh1 P1 2.240(18) 2_776 ? Rh1 P2 2.361(18) 2_776 ? Rh1 P2 2.361(18) . ? Rh1 H0A 1.457(11) . ? Rh1 H0B 1.448(11) . ? P1 C1 1.823(8) . ? P1 C5 1.848(8) . ? P1 C9 1.883(8) . ? C1 C2 1.534(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.519(8) . ? C2 C4 1.525(8) . ? C2 H2 1.0000 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.544(8) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.516(8) . ? C6 C8 1.537(9) . ? C6 H6 1.0000 . ? 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 C10 1.536(13) . ? C9 C12 1.545(13) . ? C9 C11 1.545(13) . ? 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 . ? P2 C13 1.837(7) . ? P2 C17 1.846(7) . ? P2 C21 1.886(8) . ? C13 C14 1.538(8) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C16 1.517(8) . ? C14 C15 1.521(8) . ? C14 H14 1.0000 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.533(8) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.494(9) . ? C18 C20 1.517(8) . ? C18 H18 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C23 1.514(13) . ? C21 C22 1.518(13) . ? C21 C24 1.519(13) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? Rh2 H10F 1.9101 . ? Rh2 H10P 1.9738 . ? Rh2 P11 2.251(12) . ? Rh2 P11 2.251(12) 2_655 ? Rh2 P12 2.389(12) . ? Rh2 P12 2.389(12) 2_655 ? P11 C101 1.824(9) . ? P11 C105 1.829(7) . ? P11 C109 1.866(7) . ? C101 C102 1.528(9) . ? C101 H10D 0.9900 . ? C101 H10E 0.9900 . ? C102 C103 1.489(9) . ? C102 C104 1.527(9) . ? C102 H102 1.0000 . ? C103 H10F 0.9800 . ? C103 H10G 0.9800 . ? C103 H10H 0.9800 . ? C104 H10I 0.9800 . ? C104 H10J 0.9800 . ? C104 H10K 0.9800 . ? C105 C106 1.535(7) . ? C105 H10L 0.9900 . ? C105 H10M 0.9900 . ? C106 C107 1.501(8) . ? C106 C108 1.516(8) . ? C106 H106 1.0000 . ? C107 H10N 0.9800 . ? C107 H10O 0.9800 . ? C107 H10P 0.9800 . ? C108 H10Q 0.9800 . ? C108 H10R 0.9800 . ? C108 H10S 0.9800 . ? C109 C112 1.513(10) . ? C109 C110 1.525(10) . ? C109 C111 1.540(10) . ? C110 H11D 0.9800 . ? C110 H11E 0.9800 . ? C110 H11F 0.9800 . ? C111 H11G 0.9800 . ? C111 H11H 0.9800 . ? C111 H11I 0.9800 . ? C112 H11J 0.9800 . ? C112 H11K 0.9800 . ? C112 H11L 0.9800 . ? P12 C113 1.821(8) . ? P12 C117 1.832(8) . ? P12 C121 1.867(7) . ? C113 C114 1.543(7) . ? C113 H11M 0.9900 . ? C113 H11N 0.9900 . ? C114 C115 1.516(8) . ? C114 C116 1.541(8) . ? C114 H114 1.0000 . ? C115 H11O 0.9800 . ? C115 H11P 0.9800 . ? C115 H11Q 0.9800 . ? C116 H11R 0.9800 . ? C116 H11S 0.9800 . ? C116 H11T 0.9800 . ? C117 C118 1.532(8) . ? C117 H11U 0.9900 . ? C117 H11V 0.9900 . ? C118 C119 1.488(9) . ? C118 C120 1.524(9) . ? C118 H118 1.0000 . ? C119 H11W 0.9800 . ? C119 H11X 0.9800 . ? C119 H11Y 0.9800 . ? C120 H12D 0.9800 . ? C120 H12E 0.9800 . ? C120 H12F 0.9800 . ? C121 C123 1.499(9) . ? C121 C124 1.505(9) . ? C121 C122 1.519(10) . ? C122 H12G 0.9800 . ? C122 H12H 0.9800 . ? C122 H12I 0.9800 . ? C123 H12J 0.9800 . ? C123 H12K 0.9800 . ? C123 H12L 0.9800 . ? C124 H12M 0.9800 . ? C124 H12N 0.9800 . ? C124 H12O 0.9800 . ? B200 C201 1.640(4) . ? B200 C217 1.642(4) . ? B200 C225 1.643(4) . ? B200 C209 1.647(4) . ? C201 C202 1.402(4) . ? C201 C206 1.405(4) . ? C202 C203 1.392(4) . ? C202 H202 0.9500 . ? C203 C204 1.386(5) . ? C203 C207 1.505(5) . ? C204 C205 1.387(5) . ? C204 H204 0.9500 . ? C205 C206 1.389(5) . ? C205 C208 1.508(6) . ? C206 H206 0.9500 . ? C207 F103 1.320(8) . ? C207 F2 1.324(5) . ? C207 F101 1.329(8) . ? C207 F1 1.330(5) . ? C207 F3 1.332(4) . ? C207 F102 1.332(8) . ? C208 F106 1.281(7) . ? C208 F6 1.295(6) . ? C208 F5 1.326(5) . ? C208 F105 1.341(7) . ? C208 F104 1.342(6) . ? C208 F4 1.353(6) . ? C209 C214 1.398(4) . ? C209 C210 1.405(4) . ? C210 C211 1.393(4) . ? C210 H210 0.9500 . ? C211 C212 1.376(5) . ? C211 C215 1.519(5) . ? C212 C213 1.382(5) . ? C212 H212 0.9500 . ? C213 C214 1.396(4) . ? C213 C216 1.495(5) . ? C214 H214 0.9500 . ? C215 F8 1.313(6) . ? C215 F109 1.323(6) . ? C215 F108 1.336(6) . ? C215 F7 1.341(6) . ? C215 F107 1.341(6) . ? C215 F9 1.344(6) . ? C216 F11 1.307(5) . ? C216 F111 1.308(7) . ? C216 F112 1.324(7) . ? C216 F12 1.333(5) . ? C216 F10 1.336(5) . ? C216 F110 1.338(6) . ? C217 C218 1.396(4) . ? C217 C222 1.400(4) . ? C218 C219 1.392(5) . ? C218 H218 0.9500 . ? C219 C220 1.380(5) . ? C219 C223 1.501(5) . ? C220 C221 1.390(5) . ? C220 H220 0.9500 . ? C221 C222 1.393(4) . ? C221 C224 1.490(5) . ? C222 H222 0.9500 . ? C223 F113 1.323(7) . ? C223 F13 1.329(6) . ? C223 F14 1.332(6) . ? C223 F115 1.341(7) . ? C223 F15 1.342(6) . ? C223 F114 1.343(7) . ? C224 F116 1.266(6) . ? C224 F17 1.285(5) . ? C224 F117 1.294(6) . ? C224 F16 1.299(6) . ? C224 F18 1.380(6) . ? C224 F118 1.384(6) . ? C225 C230 1.396(5) . ? C225 C226 1.400(4) . ? C226 C227 1.390(4) . ? C226 H226 0.9500 . ? C227 C228 1.368(6) . ? C227 C231 1.515(6) . ? C228 C229 1.387(7) . ? C228 H228 0.9500 . ? C229 C230 1.390(5) . ? C229 C232 1.488(8) . ? C229 C332 1.519(10) . ? C230 H230 0.9500 . ? C231 F121 1.287(7) . ? C231 F21 1.295(6) . ? C231 F119 1.327(6) . ? C231 F20 1.327(6) . ? C231 F120 1.333(6) . ? C231 F19 1.334(7) . ? C232 F24 1.325(7) . ? C232 F22 1.332(7) . ? C232 F23 1.340(7) . ? C332 F124 1.330(8) . ? C332 F122 1.335(8) . ? C332 F123 1.338(8) . ? 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 H3A Rh1 P1 80.5 . . ? H7A Rh1 P1 82.8 . . ? H3A Rh1 P1 99.5 . 2_776 ? H7A Rh1 P1 97.2 . 2_776 ? P1 Rh1 P1 179.998(3) . 2_776 ? H3A Rh1 P2 81.3 . 2_776 ? H7A Rh1 P2 84.4 . 2_776 ? P1 Rh1 P2 1.9(8) . 2_776 ? P1 Rh1 P2 178.1(8) 2_776 2_776 ? H3A Rh1 P2 98.7 . . ? H7A Rh1 P2 95.6 . . ? P1 Rh1 P2 178.1(8) . . ? P1 Rh1 P2 1.9(8) 2_776 . ? P2 Rh1 P2 179.999(3) 2_776 . ? H3A Rh1 H0A 166.1 . . ? H7A Rh1 H0A 79.5 . . ? P1 Rh1 H0A 87(2) . . ? P1 Rh1 H0A 93(2) 2_776 . ? P2 Rh1 H0A 87(2) 2_776 . ? P2 Rh1 H0A 93(2) . . ? H3A Rh1 H0B 87.9 . . ? H7A Rh1 H0B 170.4 . . ? P1 Rh1 H0B 88(2) . . ? P1 Rh1 H0B 92(2) 2_776 . ? P2 Rh1 H0B 86(2) 2_776 . ? P2 Rh1 H0B 94(2) . . ? H0A Rh1 H0B 98.3(10) . . ? C1 P1 C5 98.9(10) . . ? C1 P1 C9 104.2(9) . . ? C5 P1 C9 104.0(9) . . ? C1 P1 Rh1 112.6(9) . . ? C5 P1 Rh1 116.1(9) . . ? C9 P1 Rh1 118.7(6) . . ? C2 C1 P1 108.6(10) . . ? C2 C1 H1A 110.0 . . ? P1 C1 H1A 110.0 . . ? C2 C1 H1B 110.0 . . ? P1 C1 H1B 110.0 . . ? H1A C1 H1B 108.4 . . ? C3 C2 C4 109.1(7) . . ? C3 C2 C1 113.5(10) . . ? C4 C2 C1 108.2(8) . . ? C3 C2 H2 108.6 . . ? C4 C2 H2 108.6 . . ? C1 C2 H2 108.6 . . ? C6 C5 P1 108.8(9) . . ? C6 C5 H5A 109.9 . . ? P1 C5 H5A 109.9 . . ? C6 C5 H5B 109.9 . . ? P1 C5 H5B 109.9 . . ? H5A C5 H5B 108.3 . . ? C7 C6 C8 106.9(8) . . ? C7 C6 C5 111.8(8) . . ? C8 C6 C5 108.4(8) . . ? C7 C6 H6 109.9 . . ? C8 C6 H6 109.9 . . ? C5 C6 H6 109.9 . . ? C10 C9 C12 110.7(8) . . ? C10 C9 C11 110.7(9) . . ? C12 C9 C11 110.0(8) . . ? C10 C9 P1 108.5(8) . . ? C12 C9 P1 109.3(9) . . ? C11 C9 P1 107.6(8) . . ? C13 P2 C17 110.3(10) . . ? C13 P2 C21 105.1(8) . . ? C17 P2 C21 107.1(9) . . ? C13 P2 Rh1 110.1(9) . . ? C17 P2 Rh1 111.2(9) . . ? C21 P2 Rh1 112.9(6) . . ? C14 C13 P2 124.2(10) . . ? C14 C13 H13A 106.3 . . ? P2 C13 H13A 106.3 . . ? C14 C13 H13B 106.3 . . ? P2 C13 H13B 106.3 . . ? H13A C13 H13B 106.4 . . ? C16 C14 C15 110.2(7) . . ? C16 C14 C13 112.0(7) . . ? C15 C14 C13 111.8(9) . . ? C16 C14 H14 107.5 . . ? C15 C14 H14 107.5 . . ? C13 C14 H14 107.5 . . ? C18 C17 P2 125.4(11) . . ? C18 C17 H17A 106.0 . . ? P2 C17 H17A 106.0 . . ? C18 C17 H17B 106.0 . . ? P2 C17 H17B 106.0 . . ? H17A C17 H17B 106.3 . . ? C19 C18 C20 111.6(8) . . ? C19 C18 C17 115.8(9) . . ? C20 C18 C17 109.2(8) . . ? C19 C18 H18 106.5 . . ? C20 C18 H18 106.5 . . ? C17 C18 H18 106.5 . . ? C23 C21 C22 109.6(9) . . ? C23 C21 C24 109.4(9) . . ? C22 C21 C24 109.0(9) . . ? C23 C21 P2 109.6(8) . . ? C22 C21 P2 108.9(9) . . ? C24 C21 P2 110.2(9) . . ? H10F Rh2 H10P 82.0 . . ? H10F Rh2 P11 86.3 . . ? H10P Rh2 P11 76.9 . . ? H10F Rh2 P11 93.7 . 2_655 ? H10P Rh2 P11 103.1 . 2_655 ? P11 Rh2 P11 179.998(1) . 2_655 ? H10F Rh2 P12 97.1 . . ? H10P Rh2 P12 101.6 . . ? P11 Rh2 P12 176.1(4) . . ? P11 Rh2 P12 3.9(4) 2_655 . ? H10F Rh2 P12 82.9 . 2_655 ? H10P Rh2 P12 78.4 . 2_655 ? P11 Rh2 P12 3.9(4) . 2_655 ? P11 Rh2 P12 176.1(4) 2_655 2_655 ? P12 Rh2 P12 179.998(1) . 2_655 ? C101 P11 C105 105.4(10) . . ? C101 P11 C109 107.3(7) . . ? C105 P11 C109 103.8(6) . . ? C101 P11 Rh2 107.8(6) . . ? C105 P11 Rh2 115.7(7) . . ? C109 P11 Rh2 116.1(5) . . ? C102 C101 P11 117.8(9) . . ? C102 C101 H10D 107.9 . . ? P11 C101 H10D 107.9 . . ? C102 C101 H10E 107.9 . . ? P11 C101 H10E 107.9 . . ? H10D C101 H10E 107.2 . . ? C103 C102 C104 110.2(8) . . ? C103 C102 C101 116.5(9) . . ? C104 C102 C101 109.4(9) . . ? C103 C102 H102 106.7 . . ? C104 C102 H102 106.7 . . ? C101 C102 H102 106.7 . . ? C102 C103 H10F 109.5 . . ? C102 C103 H10G 109.5 . . ? H10F C103 H10G 109.5 . . ? C102 C103 H10H 109.5 . . ? H10F C103 H10H 109.5 . . ? H10G C103 H10H 109.5 . . ? C102 C104 H10I 109.5 . . ? C102 C104 H10J 109.5 . . ? H10I C104 H10J 109.5 . . ? C102 C104 H10K 109.5 . . ? H10I C104 H10K 109.5 . . ? H10J C104 H10K 109.5 . . ? C106 C105 P11 110.7(7) . . ? C106 C105 H10L 109.5 . . ? P11 C105 H10L 109.5 . . ? C106 C105 H10M 109.5 . . ? P11 C105 H10M 109.5 . . ? H10L C105 H10M 108.1 . . ? C107 C106 C108 111.4(7) . . ? C107 C106 C105 112.7(8) . . ? C108 C106 C105 110.5(7) . . ? C107 C106 H106 107.3 . . ? C108 C106 H106 107.3 . . ? C105 C106 H106 107.3 . . ? C106 C107 H10N 109.5 . . ? C106 C107 H10O 109.5 . . ? H10N C107 H10O 109.5 . . ? C106 C107 H10P 109.5 . . ? H10N C107 H10P 109.5 . . ? H10O C107 H10P 109.5 . . ? C106 C108 H10Q 109.5 . . ? C106 C108 H10R 109.5 . . ? H10Q C108 H10R 109.5 . . ? C106 C108 H10S 109.5 . . ? H10Q C108 H10S 109.5 . . ? H10R C108 H10S 109.5 . . ? C112 C109 C110 110.1(7) . . ? C112 C109 C111 107.3(7) . . ? C110 C109 C111 107.5(7) . . ? C112 C109 P11 112.6(7) . . ? C110 C109 P11 110.0(6) . . ? C111 C109 P11 109.1(6) . . ? C109 C110 H11D 109.5 . . ? C109 C110 H11E 109.5 . . ? H11D C110 H11E 109.5 . . ? C109 C110 H11F 109.5 . . ? H11D C110 H11F 109.5 . . ? H11E C110 H11F 109.5 . . ? C109 C111 H11G 109.5 . . ? C109 C111 H11H 109.5 . . ? H11G C111 H11H 109.5 . . ? C109 C111 H11I 109.5 . . ? H11G C111 H11I 109.5 . . ? H11H C111 H11I 109.5 . . ? C109 C112 H11J 109.5 . . ? C109 C112 H11K 109.5 . . ? H11J C112 H11K 109.5 . . ? C109 C112 H11L 109.5 . . ? H11J C112 H11L 109.5 . . ? H11K C112 H11L 109.5 . . ? C113 P12 C117 101.3(11) . . ? C113 P12 C121 105.6(7) . . ? C117 P12 C121 106.6(7) . . ? C113 P12 Rh2 116.7(6) . . ? C117 P12 Rh2 107.5(9) . . ? C121 P12 Rh2 117.5(5) . . ? C114 C113 P12 118.2(7) . . ? C114 C113 H11M 107.8 . . ? P12 C113 H11M 107.8 . . ? C114 C113 H11N 107.8 . . ? P12 C113 H11N 107.8 . . ? H11M C113 H11N 107.1 . . ? C115 C114 C116 107.8(7) . . ? C115 C114 C113 112.1(7) . . ? C116 C114 C113 109.0(7) . . ? C115 C114 H114 109.3 . . ? C116 C114 H114 109.3 . . ? C113 C114 H114 109.3 . . ? C114 C115 H11O 109.5 . . ? C114 C115 H11P 109.5 . . ? H11O C115 H11P 109.5 . . ? C114 C115 H11Q 109.5 . . ? H11O C115 H11Q 109.5 . . ? H11P C115 H11Q 109.5 . . ? C114 C116 H11R 109.5 . . ? C114 C116 H11S 109.5 . . ? H11R C116 H11S 109.5 . . ? C114 C116 H11T 109.5 . . ? H11R C116 H11T 109.5 . . ? H11S C116 H11T 109.5 . . ? C118 C117 P12 124.5(11) . . ? C118 C117 H11U 106.2 . . ? P12 C117 H11U 106.2 . . ? C118 C117 H11V 106.2 . . ? P12 C117 H11V 106.2 . . ? H11U C117 H11V 106.4 . . ? C119 C118 C120 109.6(9) . . ? C119 C118 C117 113.3(11) . . ? C120 C118 C117 110.6(9) . . ? C119 C118 H118 107.7 . . ? C120 C118 H118 107.7 . . ? C117 C118 H118 107.7 . . ? C118 C119 H11W 109.5 . . ? C118 C119 H11X 109.5 . . ? H11W C119 H11X 109.5 . . ? C118 C119 H11Y 109.5 . . ? H11W C119 H11Y 109.5 . . ? H11X C119 H11Y 109.5 . . ? C118 C120 H12D 109.5 . . ? C118 C120 H12E 109.5 . . ? H12D C120 H12E 109.5 . . ? C118 C120 H12F 109.5 . . ? H12D C120 H12F 109.5 . . ? H12E C120 H12F 109.5 . . ? C123 C121 C124 110.9(7) . . ? C123 C121 C122 110.0(7) . . ? C124 C121 C122 106.8(7) . . ? C123 C121 P12 109.5(6) . . ? C124 C121 P12 110.7(6) . . ? C122 C121 P12 109.0(6) . . ? C121 C122 H12G 109.5 . . ? C121 C122 H12H 109.5 . . ? H12G C122 H12H 109.5 . . ? C121 C122 H12I 109.5 . . ? H12G C122 H12I 109.5 . . ? H12H C122 H12I 109.5 . . ? C121 C123 H12J 109.5 . . ? C121 C123 H12K 109.5 . . ? H12J C123 H12K 109.5 . . ? C121 C123 H12L 109.5 . . ? H12J C123 H12L 109.5 . . ? H12K C123 H12L 109.5 . . ? C121 C124 H12M 109.5 . . ? C121 C124 H12N 109.5 . . ? H12M C124 H12N 109.5 . . ? C121 C124 H12O 109.5 . . ? H12M C124 H12O 109.5 . . ? H12N C124 H12O 109.5 . . ? C201 B200 C217 111.7(2) . . ? C201 B200 C225 111.5(2) . . ? C217 B200 C225 105.4(2) . . ? C201 B200 C209 104.6(2) . . ? C217 B200 C209 111.2(2) . . ? C225 B200 C209 112.6(2) . . ? C202 C201 C206 115.4(3) . . ? C202 C201 B200 122.1(3) . . ? C206 C201 B200 122.3(3) . . ? C203 C202 C201 122.0(3) . . ? C203 C202 H202 119.0 . . ? C201 C202 H202 119.0 . . ? C204 C203 C202 121.3(3) . . ? C204 C203 C207 119.8(3) . . ? C202 C203 C207 118.9(3) . . ? C203 C204 C205 117.8(3) . . ? C203 C204 H204 121.1 . . ? C205 C204 H204 121.1 . . ? C204 C205 C206 120.8(3) . . ? C204 C205 C208 119.9(3) . . ? C206 C205 C208 119.2(3) . . ? C205 C206 C201 122.6(3) . . ? C205 C206 H206 118.7 . . ? C201 C206 H206 118.7 . . ? F103 C207 F2 57.5(13) . . ? F103 C207 F101 106.1(7) . . ? F2 C207 F101 52.4(13) . . ? F103 C207 F1 51.2(13) . . ? F2 C207 F1 105.3(4) . . ? F101 C207 F1 135.0(8) . . ? F103 C207 F3 133.6(8) . . ? F2 C207 F3 106.1(4) . . ? F101 C207 F3 57.8(13) . . ? F1 C207 F3 106.4(3) . . ? F103 C207 F102 106.3(7) . . ? F2 C207 F102 134.5(8) . . ? F101 C207 F102 105.7(7) . . ? F1 C207 F102 59.2(13) . . ? F3 C207 F102 51.2(13) . . ? F103 C207 C203 113.6(7) . . ? F2 C207 C203 113.3(3) . . ? F101 C207 C203 112.4(7) . . ? F1 C207 C203 112.5(3) . . ? F3 C207 C203 112.7(4) . . ? F102 C207 C203 112.1(7) . . ? F106 C208 F6 122.0(8) . . ? F106 C208 F5 75.2(7) . . ? F6 C208 F5 111.0(5) . . ? F106 C208 F105 107.8(6) . . ? F6 C208 F105 23.7(7) . . ? F5 C208 F105 129.2(6) . . ? F106 C208 F104 109.6(6) . . ? F6 C208 F104 79.6(6) . . ? F5 C208 F104 37.9(6) . . ? F105 C208 F104 102.6(6) . . ? F106 C208 F4 28.5(7) . . ? F6 C208 F4 105.7(5) . . ? F5 C208 F4 103.0(4) . . ? F105 C208 F4 85.5(7) . . ? F104 C208 F4 133.5(6) . . ? F106 C208 C205 114.5(6) . . ? F6 C208 C205 114.7(4) . . ? F5 C208 C205 112.6(4) . . ? F105 C208 C205 111.4(5) . . ? F104 C208 C205 110.2(5) . . ? F4 C208 C205 108.9(4) . . ? C214 C209 C210 115.7(3) . . ? C214 C209 B200 123.4(3) . . ? C210 C209 B200 120.7(3) . . ? C211 C210 C209 122.0(3) . . ? C211 C210 H210 119.0 . . ? C209 C210 H210 119.0 . . ? C212 C211 C210 121.2(3) . . ? C212 C211 C215 121.3(3) . . ? C210 C211 C215 117.5(3) . . ? C211 C212 C213 117.9(3) . . ? C211 C212 H212 121.1 . . ? C213 C212 H212 121.1 . . ? C212 C213 C214 121.3(3) . . ? C212 C213 C216 119.8(3) . . ? C214 C213 C216 118.9(3) . . ? C213 C214 C209 121.8(3) . . ? C213 C214 H214 119.1 . . ? C209 C214 H214 119.1 . . ? F8 C215 F109 89.5(7) . . ? F8 C215 F108 120.8(8) . . ? F109 C215 F108 107.3(5) . . ? F8 C215 F7 108.5(5) . . ? F109 C215 F7 20.8(7) . . ? F108 C215 F7 89.9(7) . . ? F8 C215 F107 18.5(7) . . ? F109 C215 F107 106.1(6) . . ? F108 C215 F107 107.0(6) . . ? F7 C215 F107 123.4(7) . . ? F8 C215 F9 107.3(5) . . ? F109 C215 F9 120.6(7) . . ? F108 C215 F9 17.5(8) . . ? F7 C215 F9 105.5(5) . . ? F107 C215 F9 91.5(8) . . ? F8 C215 C211 113.4(5) . . ? F109 C215 C211 113.2(5) . . ? F108 C215 C211 110.7(5) . . ? F7 C215 C211 110.9(5) . . ? F107 C215 C211 112.2(5) . . ? F9 C215 C211 110.9(4) . . ? F11 C216 F111 126.0(6) . . ? F11 C216 F112 73.4(7) . . ? F111 C216 F112 106.0(6) . . ? F11 C216 F12 108.1(5) . . ? F111 C216 F12 31.4(7) . . ? F112 C216 F12 129.8(7) . . ? F11 C216 F10 106.1(4) . . ? F111 C216 F10 73.6(8) . . ? F112 C216 F10 36.7(7) . . ? F12 C216 F10 103.5(4) . . ? F11 C216 F110 34.0(5) . . ? F111 C216 F110 105.3(6) . . ? F112 C216 F110 105.1(6) . . ? F12 C216 F110 78.7(6) . . ? F10 C216 F110 130.6(6) . . ? F11 C216 C213 114.3(4) . . ? F111 C216 C213 114.9(5) . . ? F112 C216 C213 112.7(5) . . ? F12 C216 C213 111.5(4) . . ? F10 C216 C213 112.5(4) . . ? F110 C216 C213 112.0(5) . . ? C218 C217 C222 115.4(3) . . ? C218 C217 B200 121.7(3) . . ? C222 C217 B200 122.8(3) . . ? C219 C218 C217 122.2(3) . . ? C219 C218 H218 118.9 . . ? C217 C218 H218 118.9 . . ? C220 C219 C218 121.5(3) . . ? C220 C219 C223 120.1(3) . . ? C218 C219 C223 118.4(3) . . ? C219 C220 C221 117.5(3) . . ? C219 C220 H220 121.3 . . ? C221 C220 H220 121.3 . . ? C220 C221 C222 120.9(3) . . ? C220 C221 C224 119.3(3) . . ? C222 C221 C224 119.8(3) . . ? C221 C222 C217 122.5(3) . . ? C221 C222 H222 118.8 . . ? C217 C222 H222 118.8 . . ? F113 C223 F13 123.2(8) . . ? F113 C223 F14 84.9(8) . . ? F13 C223 F14 106.0(5) . . ? F113 C223 F115 107.1(6) . . ? F13 C223 F115 82.7(8) . . ? F14 C223 F115 25.8(7) . . ? F113 C223 F15 24.1(9) . . ? F13 C223 F15 107.2(5) . . ? F14 C223 F15 107.3(5) . . ? F115 C223 F15 126.2(7) . . ? F113 C223 F114 106.8(6) . . ? F13 C223 F114 24.3(8) . . ? F14 C223 F114 125.6(8) . . ? F115 C223 F114 105.2(6) . . ? F15 C223 F114 86.5(8) . . ? F113 C223 C219 113.8(6) . . ? F13 C223 C219 112.9(4) . . ? F14 C223 C219 111.7(4) . . ? F115 C223 C219 112.4(5) . . ? F15 C223 C219 111.4(5) . . ? F114 C223 C219 111.0(6) . . ? F116 C224 F17 61.1(6) . . ? F116 C224 F117 110.3(6) . . ? F17 C224 F117 124.5(6) . . ? F116 C224 F16 125.7(6) . . ? F17 C224 F16 110.9(5) . . ? F117 C224 F16 25.5(6) . . ? F116 C224 F18 41.4(6) . . ? F17 C224 F18 100.8(5) . . ? F117 C224 F18 78.5(6) . . ? F16 C224 F18 102.4(5) . . ? F116 C224 F118 104.8(6) . . ? F17 C224 F118 44.7(4) . . ? F117 C224 F118 102.2(5) . . ? F16 C224 F118 78.4(6) . . ? F18 C224 F118 139.0(5) . . ? F116 C224 C221 116.3(4) . . ? F17 C224 C221 116.7(4) . . ? F117 C224 C221 115.1(5) . . ? F16 C224 C221 114.1(5) . . ? F18 C224 C221 110.1(4) . . ? F118 C224 C221 106.5(4) . . ? C230 C225 C226 115.3(3) . . ? C230 C225 B200 123.1(3) . . ? C226 C225 B200 121.4(3) . . ? C227 C226 C225 122.6(3) . . ? C227 C226 H226 118.7 . . ? C225 C226 H226 118.7 . . ? C228 C227 C226 120.6(4) . . ? C228 C227 C231 120.9(3) . . ? C226 C227 C231 118.5(4) . . ? C227 C228 C229 118.5(3) . . ? C227 C228 H228 120.7 . . ? C229 C228 H228 120.7 . . ? C228 C229 C230 120.6(4) . . ? C228 C229 C232 114.1(4) . . ? C230 C229 C232 125.0(4) . . ? C228 C229 C332 127.4(5) . . ? C230 C229 C332 111.7(5) . . ? C232 C229 C332 17.0(5) . . ? C229 C230 C225 122.3(4) . . ? C229 C230 H230 118.9 . . ? C225 C230 H230 118.9 . . ? F121 C231 F21 122.3(8) . . ? F121 C231 F119 109.2(6) . . ? F21 C231 F119 80.1(6) . . ? F121 C231 F20 78.0(6) . . ? F21 C231 F20 108.1(6) . . ? F119 C231 F20 33.9(5) . . ? F121 C231 F120 108.0(6) . . ? F21 C231 F120 25.4(7) . . ? F119 C231 F120 105.0(5) . . ? F20 C231 F120 128.9(6) . . ? F121 C231 F19 27.0(6) . . ? F21 C231 F19 107.0(6) . . ? F119 C231 F19 132.1(7) . . ? F20 C231 F19 104.2(6) . . ? F120 C231 F19 86.3(7) . . ? F121 C231 C227 115.3(5) . . ? F21 C231 C227 114.1(6) . . ? F119 C231 C227 109.2(5) . . ? F20 C231 C227 112.7(4) . . ? F120 C231 C227 109.7(5) . . ? F19 C231 C227 110.2(5) . . ? F24 C232 F22 111.0(6) . . ? F24 C232 F23 104.9(6) . . ? F22 C232 F23 103.8(6) . . ? F24 C232 C229 113.7(5) . . ? F22 C232 C229 112.3(5) . . ? F23 C232 C229 110.4(5) . . ? F124 C332 F122 104.8(7) . . ? F124 C332 F123 106.9(8) . . ? F122 C332 F123 105.7(8) . . ? F124 C332 C229 116.3(7) . . ? F122 C332 C229 112.0(7) . . ? F123 C332 C229 110.4(7) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.236 _refine_diff_density_min -0.550 _refine_diff_density_rms 0.078 # Attachment '- compound 4.cif' data_147abc10 _database_code_depnum_ccdc_archive 'CCDC 776220' #TrackingRef '- compound 4.cif' #--------------------------------------------- # [RhH(PiButBuCH2CH(Me)CH2)(PiBu2tBu)][BArF4] #--------------------------------------------- # start Validation Reply Form _vrf_PLAT432_147abc10 ; PROBLEM: Short Inter X...Y Contact P12 .. C213 .. 1.82 Ang. PROBLEM: Short Inter X...Y Contact P12 .. C117 .. 1.85 Ang. PROBLEM: Short Inter X...Y Contact P12 .. C214 .. 2.83 Ang. PROBLEM: Short Inter X...Y Contact P12 .. C118 .. 2.88 Ang. PROBLEM: Short Inter X...Y Contact C213 .. C217 .. 2.84 Ang. PROBLEM: Short Inter X...Y Contact C121 .. C117 .. 2.95 Ang. PROBLEM: Short Inter X...Y Contact C121 .. C213 .. 3.00 Ang. PROBLEM: Short Inter X...Y Contact C113 .. C117 .. 2.98 Ang. RESPONSE: This structure contains two independent molecules (Rh1 and Rh2) that lie on special positions (and are disordered across these points). These alerts result from problems interpreting the connectivity list. See _geom_bond list: P12 bonds with C113/C213, C117/C217, C121. C113-C120 and C213-C220 are disordered phosphine iBu substituents on P12. ; _vrf_PLAT041_147abc10 ; PROBLEM: Calc. and Reported SumFormula Strings Differ ? RESPONSE: This structure contains two independent molecules (Rh1 and Rh2) that lie on special positions. The hydride ligands were not reliably located in this structure. This responce also addresses: PLAT042, PLAT045, FORMU01 and CELLZ01. ; _vrf_PLAT301_147abc10 ; PROBLEM: Note: Main Residue Disorder ................... 36.00 Perc. RESPONSE: The structure contains extensive disorder. See details in _refine_special_details. ; # end Validation Reply Form #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic . _chemical_name_common . _chemical_melting_point 'not measured' _chemical_formula_moiety 'C24 H54 P2 Rh, C32 H12 B F24' _chemical_formula_sum 'C56 H66 B F24 P2 Rh' _chemical_formula_weight 1370.75 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' 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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.9373(2) _cell_length_b 13.0919(2) _cell_length_c 22.2056(3) _cell_angle_alpha 72.9625(7) _cell_angle_beta 85.6901(6) _cell_angle_gamma 60.4717(6) _cell_volume 3118.05(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 12343 _cell_measurement_theta_min 5.097 _cell_measurement_theta_max 27.485 _exptl_crystal_description prismatic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.460 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1396 _exptl_absorpt_coefficient_mu 0.432 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.948 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details 'Denzo/Scalepack (Otwinowski & Minor 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 22967 _diffrn_reflns_av_R_equivalents 0.0252 _diffrn_reflns_av_sigmaI/netI 0.0448 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 5.10 _diffrn_reflns_theta_max 26.37 _reflns_number_total 12605 _reflns_number_gt 9343 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997)' _computing_publication_material 'Bruker SHELXTL' _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. Solved with sir2004. The hydride ligands were not reliably located in this structure. Both independent molecules lie on special positions and are disordered across these points. Restraints were applied to the geometry of the phopshine ligands. Additional disorder of one of the phosphines on Rh2 was treated by modelling the iBu substituents over two sites and restraining their geometry. Rotational disorder of the CF3 groups of the anion was treated by modelling the fluorine atoms or entire CF3 group over two sites and restraining their geometry. Restraints to thermal parameters were applied where necessary in order to maintain sensible values. ; _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^)+(0.1343P)^2^+4.7667P] 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_number_reflns 12605 _refine_ls_number_parameters 1214 _refine_ls_number_restraints 1802 _refine_ls_R_factor_all 0.0957 _refine_ls_R_factor_gt 0.0722 _refine_ls_wR_factor_ref 0.2276 _refine_ls_wR_factor_gt 0.2063 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.119 _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 1.0000 0.5000 0.0000 0.04535(19) Uani 1 2 d S . . P1 P 1.1750(13) 0.3213(13) 0.0449(6) 0.0522(10) Uani 0.50 1 d PDU A -1 C1 C 1.1369(15) 0.1992(15) 0.0764(8) 0.061(3) Uani 0.50 1 d PDU A -1 H1A H 1.1563 0.1503 0.0475 0.073 Uiso 0.50 1 calc PR A -1 H1B H 1.1810 0.1458 0.1169 0.073 Uiso 0.50 1 calc PR A -1 C2 C 1.0061(14) 0.2605(15) 0.0835(8) 0.068(3) Uani 0.50 1 d PU A -1 H2 H 0.9942 0.2879 0.1213 0.081 Uiso 0.50 1 calc PR A -1 C3 C 0.9341(13) 0.3723(14) 0.0293(7) 0.070(3) Uani 0.50 1 d PU A -1 H3A H 0.8533 0.4151 0.0411 0.084 Uiso 0.50 1 calc PR A -1 H3B H 0.9304 0.3458 -0.0065 0.084 Uiso 0.50 1 calc PR A -1 C4 C 0.9650(16) 0.1648(17) 0.0965(9) 0.088(4) Uani 0.50 1 d PU A -1 H4A H 0.9794 0.1322 0.0614 0.132 Uiso 0.50 1 calc PR A -1 H4B H 0.8813 0.2030 0.1023 0.132 Uiso 0.50 1 calc PR A -1 H4C H 1.0085 0.0994 0.1341 0.132 Uiso 0.50 1 calc PR A -1 C5 C 1.2710(15) 0.276(2) -0.0177(6) 0.082(4) Uani 0.50 1 d PDU A -1 H5A H 1.3156 0.3193 -0.0266 0.099 Uiso 0.50 1 calc PR A -1 H5B H 1.3281 0.1886 -0.0019 0.099 Uiso 0.50 1 calc PR A -1 C6 C 1.2097(11) 0.2977(11) -0.0783(5) 0.072(3) Uani 0.50 1 d PDU A -1 H6 H 1.1734 0.2450 -0.0693 0.086 Uiso 0.50 1 calc PR A -1 C7 C 1.1092(11) 0.4305(11) -0.1064(6) 0.075(3) Uani 0.50 1 d PDU A -1 H7A H 1.0505 0.4523 -0.0765 0.113 Uiso 0.50 1 calc PR A -1 H7B H 1.0728 0.4373 -0.1445 0.113 Uiso 0.50 1 calc PR A -1 H7C H 1.1416 0.4849 -0.1158 0.113 Uiso 0.50 1 calc PR A -1 C8 C 1.2955(13) 0.2621(14) -0.1288(7) 0.086(4) Uani 0.50 1 d PDU A -1 H8A H 1.2765 0.3339 -0.1639 0.129 Uiso 0.50 1 calc PR A -1 H8B H 1.2885 0.2030 -0.1429 0.129 Uiso 0.50 1 calc PR A -1 H8C H 1.3757 0.2271 -0.1114 0.129 Uiso 0.50 1 calc PR A -1 C9 C 1.2594(9) 0.3174(8) 0.1107(5) 0.043(2) Uani 0.50 1 d PDU A -1 C10 C 1.1871(13) 0.3204(13) 0.1685(5) 0.062(3) Uani 0.50 1 d PDU A -1 H10A H 1.1879 0.2435 0.1851 0.092 Uiso 0.50 1 calc PR A -1 H10B H 1.1064 0.3858 0.1565 0.092 Uiso 0.50 1 calc PR A -1 H10C H 1.2216 0.3336 0.2003 0.092 Uiso 0.50 1 calc PR A -1 C11 C 1.3812(9) 0.2010(10) 0.1253(5) 0.047(2) Uani 0.50 1 d PDU A -1 H11A H 1.4320 0.2093 0.0926 0.071 Uiso 0.50 1 calc PR A -1 H11B H 1.3719 0.1318 0.1272 0.071 Uiso 0.50 1 calc PR A -1 H11C H 1.4164 0.1885 0.1652 0.071 Uiso 0.50 1 calc PR A -1 C12 C 1.2753(11) 0.4309(11) 0.0911(6) 0.057(3) Uani 0.50 1 d PDU A -1 H12A H 1.3208 0.4281 0.1244 0.086 Uiso 0.50 1 calc PR A -1 H12B H 1.1985 0.5038 0.0833 0.086 Uiso 0.50 1 calc PR A -1 H12C H 1.3166 0.4320 0.0533 0.086 Uiso 0.50 1 calc PR A -1 P2 P 0.8249(13) 0.6818(13) -0.0367(6) 0.0522(10) Uani 0.50 1 d PDU A -1 C13 C 0.8534(12) 0.8105(14) -0.0629(8) 0.062(4) Uani 0.50 1 d PDU A -1 H13A H 0.7932 0.8739 -0.0965 0.075 Uiso 0.50 1 calc PR A -1 H13B H 0.8433 0.8442 -0.0280 0.075 Uiso 0.50 1 calc PR A -1 C14 C 0.9733(11) 0.7828(11) -0.0860(7) 0.073(3) Uani 0.50 1 d PDU A -1 H14 H 0.9816 0.7474 -0.1205 0.087 Uiso 0.50 1 calc PR A -1 C15 C 1.0782(10) 0.6877(11) -0.0372(6) 0.065(3) Uani 0.50 1 d PDU A -1 H15A H 1.0762 0.7201 -0.0032 0.098 Uiso 0.50 1 calc PR A -1 H15B H 1.1516 0.6692 -0.0567 0.098 Uiso 0.50 1 calc PR A -1 H15C H 1.0728 0.6142 -0.0208 0.098 Uiso 0.50 1 calc PR A -1 C16 C 0.9834(14) 0.8978(13) -0.1142(8) 0.082(4) Uani 0.50 1 d PDU A -1 H16A H 0.9123 0.9608 -0.1407 0.123 Uiso 0.50 1 calc PR A -1 H16B H 1.0509 0.8795 -0.1390 0.123 Uiso 0.50 1 calc PR A -1 H16C H 0.9934 0.9260 -0.0809 0.123 Uiso 0.50 1 calc PR A -1 C17 C 0.7133(13) 0.7155(19) 0.0206(5) 0.062(3) Uani 0.50 1 d PDU A -1 H17A H 0.6624 0.8039 0.0096 0.074 Uiso 0.50 1 calc PR A -1 H17B H 0.6638 0.6812 0.0160 0.074 Uiso 0.50 1 calc PR A -1 C18 C 0.7577(11) 0.6695(12) 0.0892(5) 0.071(3) Uani 0.50 1 d PDU A -1 H18 H 0.8062 0.5797 0.1016 0.085 Uiso 0.50 1 calc PR A -1 C19 C 0.8330(13) 0.7230(15) 0.1027(7) 0.083(3) Uani 0.50 1 d PDU A -1 H19A H 0.9141 0.6745 0.0942 0.125 Uiso 0.50 1 calc PR A -1 H19B H 0.8303 0.7220 0.1461 0.125 Uiso 0.50 1 calc PR A -1 H19C H 0.8017 0.8061 0.0760 0.125 Uiso 0.50 1 calc PR A -1 C20 C 0.6535(13) 0.7058(16) 0.1309(7) 0.087(4) Uani 0.50 1 d PDU A -1 H20A H 0.6133 0.7930 0.1240 0.131 Uiso 0.50 1 calc PR A -1 H20B H 0.6830 0.6643 0.1745 0.131 Uiso 0.50 1 calc PR A -1 H20C H 0.5987 0.6829 0.1204 0.131 Uiso 0.50 1 calc PR A -1 C21 C 0.7243(14) 0.7081(11) -0.1017(8) 0.083(5) Uani 0.50 1 d PDU A -1 C22 C 0.7874(17) 0.7075(16) -0.1622(7) 0.085(5) Uani 0.50 1 d PDU A -1 H22A H 0.7350 0.7227 -0.1961 0.127 Uiso 0.50 1 calc PR A -1 H22B H 0.8578 0.6289 -0.1565 0.127 Uiso 0.50 1 calc PR A -1 H22C H 0.8092 0.7704 -0.1722 0.127 Uiso 0.50 1 calc PR A -1 C23 C 0.6924(16) 0.6061(17) -0.0848(10) 0.100(6) Uani 0.50 1 d PDU A -1 H23A H 0.6460 0.6116 -0.0488 0.150 Uiso 0.50 1 calc PR A -1 H23B H 0.7641 0.5278 -0.0748 0.150 Uiso 0.50 1 calc PR A -1 H23C H 0.6469 0.6148 -0.1200 0.150 Uiso 0.50 1 calc PR A -1 C24 C 0.6108(14) 0.8313(15) -0.1114(8) 0.096(5) Uani 0.50 1 d PDU A -1 H24A H 0.6178 0.8740 -0.0848 0.144 Uiso 0.50 1 calc PR A -1 H24B H 0.5442 0.8181 -0.1007 0.144 Uiso 0.50 1 calc PR A -1 H24C H 0.5988 0.8795 -0.1548 0.144 Uiso 0.50 1 calc PR A -1 Rh2 Rh 0.5000 0.5000 0.5000 0.04642(19) Uani 1 2 d S . . P11 P 0.3328(5) 0.5369(5) 0.4421(2) 0.0410(6) Uani 0.50 1 d PDU B -2 C101 C 0.3000(17) 0.4128(14) 0.4725(10) 0.060(3) Uani 0.50 1 d PDU B -2 H10D H 0.2147 0.4434 0.4721 0.072 Uiso 0.50 1 calc PR B -2 H10E H 0.3346 0.3543 0.4483 0.072 Uiso 0.50 1 calc PR B -2 C102 C 0.3597(14) 0.3544(14) 0.5411(7) 0.068(3) Uani 0.50 1 d PU B -2 H102 H 0.3080 0.4074 0.5665 0.082 Uiso 0.50 1 calc PR B -2 C103 C 0.4842(14) 0.3429(14) 0.5458(7) 0.070(3) Uani 0.50 1 d PU B -2 H10F H 0.5398 0.2771 0.5288 0.084 Uiso 0.50 1 calc PR B -2 H10G H 0.5095 0.3178 0.5902 0.084 Uiso 0.50 1 calc PR B -2 C104 C 0.3705(15) 0.2311(14) 0.5692(7) 0.075(3) Uani 0.50 1 d PU B -2 H10H H 0.2928 0.2402 0.5766 0.112 Uiso 0.50 1 calc PR B -2 H10I H 0.4193 0.1908 0.6084 0.112 Uiso 0.50 1 calc PR B -2 H10J H 0.4065 0.1828 0.5405 0.112 Uiso 0.50 1 calc PR B -2 C105 C 0.3795(10) 0.5290(12) 0.3612(4) 0.044(2) Uani 0.50 1 d PDU B -2 H10K H 0.3188 0.5285 0.3384 0.053 Uiso 0.50 1 calc PR B -2 H10L H 0.3834 0.6027 0.3390 0.053 Uiso 0.50 1 calc PR B -2 C106 C 0.4985(8) 0.4181(9) 0.3599(5) 0.050(2) Uani 0.50 1 d PDU B -2 H106 H 0.4970 0.3437 0.3851 0.060 Uiso 0.50 1 calc PR B -2 C107 C 0.6001(10) 0.4235(13) 0.3886(6) 0.067(3) Uani 0.50 1 d PDU B -2 H10M H 0.6128 0.4865 0.3599 0.101 Uiso 0.50 1 calc PR B -2 H10N H 0.6719 0.3457 0.3956 0.101 Uiso 0.50 1 calc PR B -2 H10O H 0.5789 0.4417 0.4280 0.101 Uiso 0.50 1 calc PR B -2 C108 C 0.5264(12) 0.4098(14) 0.2931(5) 0.072(3) Uani 0.50 1 d PDU B -2 H10P H 0.4709 0.3944 0.2763 0.109 Uiso 0.50 1 calc PR B -2 H10Q H 0.6059 0.3440 0.2940 0.109 Uiso 0.50 1 calc PR B -2 H10R H 0.5199 0.4858 0.2668 0.109 Uiso 0.50 1 calc PR B -2 C109 C 0.1919(8) 0.6864(9) 0.4287(4) 0.058(3) Uani 0.50 1 d PDU B -2 C110 C 0.1512(11) 0.7048(12) 0.4930(6) 0.061(3) Uani 0.50 1 d PDU B -2 H11D H 0.0700 0.7698 0.4878 0.091 Uiso 0.50 1 calc PR B -2 H11E H 0.2010 0.7259 0.5106 0.091 Uiso 0.50 1 calc PR B -2 H11F H 0.1571 0.6302 0.5208 0.091 Uiso 0.50 1 calc PR B -2 C111 C 0.2136(13) 0.7905(10) 0.3904(6) 0.067(4) Uani 0.50 1 d PDU B -2 H11G H 0.2271 0.7860 0.3479 0.101 Uiso 0.50 1 calc PR B -2 H11H H 0.2822 0.7832 0.4093 0.101 Uiso 0.50 1 calc PR B -2 H11I H 0.1451 0.8679 0.3898 0.101 Uiso 0.50 1 calc PR B -2 C112 C 0.0974(10) 0.6839(12) 0.3932(6) 0.065(3) Uani 0.50 1 d PDU B -2 H11J H 0.0261 0.7625 0.3840 0.098 Uiso 0.50 1 calc PR B -2 H11K H 0.0802 0.6218 0.4188 0.098 Uiso 0.50 1 calc PR B -2 H11L H 0.1263 0.6658 0.3544 0.098 Uiso 0.50 1 calc PR B -2 P12 P 0.6531(5) 0.4576(5) 0.5665(2) 0.0410(6) Uani 0.50 1 d PDU B . C113 C 0.687(2) 0.580(2) 0.5274(16) 0.065(4) Uani 0.308(7) 1 d PDU B -3 H11M H 0.7205 0.5930 0.5601 0.078 Uiso 0.308(7) 1 calc PR B -3 H11N H 0.7499 0.5477 0.5004 0.078 Uiso 0.308(7) 1 calc PR B -3 C114 C 0.5937(17) 0.7045(16) 0.4882(8) 0.068(3) Uani 0.308(7) 1 d PDU B -3 H114 H 0.5337 0.7422 0.5162 0.081 Uiso 0.308(7) 1 calc PR B -3 C115 C 0.530(2) 0.699(3) 0.4347(12) 0.072(4) Uani 0.308(7) 1 d PDU B -3 H11O H 0.5287 0.6229 0.4469 0.107 Uiso 0.308(7) 1 calc PR B -3 H11P H 0.5710 0.7046 0.3971 0.107 Uiso 0.308(7) 1 calc PR B -3 H11Q H 0.4493 0.7664 0.4265 0.107 Uiso 0.308(7) 1 calc PR B -3 C116 C 0.643(2) 0.7900(18) 0.4581(11) 0.071(4) Uani 0.308(7) 1 d PDU B -3 H11R H 0.6804 0.7990 0.4905 0.107 Uiso 0.308(7) 1 calc PR B -3 H11S H 0.5792 0.8690 0.4353 0.107 Uiso 0.308(7) 1 calc PR B -3 H11T H 0.7006 0.7562 0.4296 0.107 Uiso 0.308(7) 1 calc PR B -3 C213 C 0.677(4) 0.589(3) 0.5408(14) 0.066(4) Uani 0.192(7) 1 d PDU B -4 H21A H 0.6226 0.6496 0.5614 0.079 Uiso 0.192(7) 1 calc PR B -4 H21B H 0.7571 0.5629 0.5555 0.079 Uiso 0.192(7) 1 calc PR B -4 C214 C 0.659(2) 0.652(2) 0.4708(14) 0.068(4) Uani 0.192(7) 1 d PDU B -4 H214 H 0.7066 0.5891 0.4496 0.082 Uiso 0.192(7) 1 calc PR B -4 C215 C 0.528(3) 0.717(4) 0.4453(19) 0.066(4) Uani 0.192(7) 1 d PDU B -4 H21C H 0.5130 0.6602 0.4331 0.099 Uiso 0.192(7) 1 calc PR B -4 H21D H 0.5118 0.7860 0.4092 0.099 Uiso 0.192(7) 1 calc PR B -4 H21E H 0.4773 0.7440 0.4776 0.099 Uiso 0.192(7) 1 calc PR B -4 C216 C 0.700(3) 0.747(3) 0.4525(14) 0.070(5) Uani 0.192(7) 1 d PDU B -4 H21F H 0.6614 0.8045 0.4764 0.105 Uiso 0.192(7) 1 calc PR B -4 H21G H 0.6799 0.7898 0.4082 0.105 Uiso 0.192(7) 1 calc PR B -4 H21H H 0.7850 0.7067 0.4614 0.105 Uiso 0.192(7) 1 calc PR B -4 C117 C 0.622(3) 0.462(4) 0.6487(7) 0.087(4) Uani 0.308(7) 1 d PDU B -3 H11U H 0.6544 0.3775 0.6755 0.104 Uiso 0.308(7) 1 calc PR B -3 H11V H 0.6649 0.4958 0.6614 0.104 Uiso 0.308(7) 1 calc PR B -3 C118 C 0.494(2) 0.5318(19) 0.6626(9) 0.090(4) Uani 0.308(7) 1 d PDU B -3 H118 H 0.4480 0.5023 0.6468 0.107 Uiso 0.308(7) 1 calc PR B -3 C119 C 0.438(2) 0.6707(19) 0.6304(11) 0.091(4) Uani 0.308(7) 1 d PDU B -3 H11W H 0.5002 0.6911 0.6191 0.136 Uiso 0.308(7) 1 calc PR B -3 H11X H 0.3899 0.7144 0.6590 0.136 Uiso 0.308(7) 1 calc PR B -3 H11Y H 0.3895 0.6934 0.5931 0.136 Uiso 0.308(7) 1 calc PR B -3 C120 C 0.483(3) 0.511(2) 0.7332(9) 0.095(6) Uani 0.308(7) 1 d PDU B -3 H12D H 0.5112 0.4253 0.7538 0.142 Uiso 0.308(7) 1 calc PR B -3 H12E H 0.4008 0.5578 0.7407 0.142 Uiso 0.308(7) 1 calc PR B -3 H12F H 0.5295 0.5369 0.7498 0.142 Uiso 0.308(7) 1 calc PR B -3 C217 C 0.605(4) 0.463(4) 0.6468(9) 0.087(4) Uani 0.192(7) 1 d PDU B -4 H21I H 0.6131 0.3836 0.6701 0.104 Uiso 0.192(7) 1 calc PR B -4 H21J H 0.6584 0.4751 0.6683 0.104 Uiso 0.192(7) 1 calc PR B -4 C218 C 0.479(3) 0.560(3) 0.6502(14) 0.090(4) Uani 0.192(7) 1 d PDU B -4 H218 H 0.4396 0.5189 0.6778 0.108 Uiso 0.192(7) 1 calc PR B -4 C219 C 0.407(4) 0.627(4) 0.5857(19) 0.098(6) Uani 0.192(7) 1 d PDU B -4 H21K H 0.4507 0.6562 0.5554 0.146 Uiso 0.192(7) 1 calc PR B -4 H21L H 0.3321 0.6958 0.5892 0.146 Uiso 0.192(7) 1 calc PR B -4 H21M H 0.3927 0.5718 0.5720 0.146 Uiso 0.192(7) 1 calc PR B -4 C220 C 0.475(4) 0.654(4) 0.679(2) 0.094(5) Uani 0.192(7) 1 d PDU B -4 H22D H 0.5422 0.6147 0.7097 0.140 Uiso 0.192(7) 1 calc PR B -4 H22E H 0.4026 0.6863 0.6997 0.140 Uiso 0.192(7) 1 calc PR B -4 H22F H 0.4776 0.7192 0.6466 0.140 Uiso 0.192(7) 1 calc PR B -4 C121 C 0.7986(9) 0.3139(9) 0.5737(4) 0.062(4) Uani 0.50 1 d PDU B -2 C122 C 0.8598(11) 0.3245(13) 0.5113(7) 0.067(4) Uani 0.50 1 d PDU B -2 H12G H 0.8716 0.3942 0.5020 0.100 Uiso 0.50 1 calc PR B -2 H12H H 0.8102 0.3346 0.4776 0.100 Uiso 0.50 1 calc PR B -2 H12I H 0.9355 0.2513 0.5158 0.100 Uiso 0.50 1 calc PR B -2 C123 C 0.7787(13) 0.2026(10) 0.5872(6) 0.070(4) Uani 0.50 1 d PDU B -2 H12J H 0.8543 0.1289 0.5924 0.105 Uiso 0.50 1 calc PR B -2 H12K H 0.7310 0.2132 0.5524 0.105 Uiso 0.50 1 calc PR B -2 H12L H 0.7384 0.1964 0.6251 0.105 Uiso 0.50 1 calc PR B -2 C124 C 0.8831(11) 0.2898(12) 0.6276(6) 0.071(4) Uani 0.50 1 d PDU B -2 H12M H 0.8565 0.2624 0.6675 0.107 Uiso 0.50 1 calc PR B -2 H12N H 0.8832 0.3642 0.6250 0.107 Uiso 0.50 1 calc PR B -2 H12O H 0.9623 0.2277 0.6240 0.107 Uiso 0.50 1 calc PR B -2 B500 B 0.7368(4) 0.9933(4) 0.2480(2) 0.0306(9) Uani 1 1 d . . . C501 C 0.7053(4) 1.0945(4) 0.1776(2) 0.0349(9) Uani 1 1 d . . . C502 C 0.7115(4) 1.0639(5) 0.1217(2) 0.0447(11) Uani 1 1 d . C . H502 H 0.7387 0.9823 0.1242 0.054 Uiso 1 1 calc R . . C503 C 0.6786(4) 1.1509(5) 0.0624(2) 0.0555(13) Uani 1 1 d D . . C504 C 0.6411(5) 1.2725(5) 0.0572(2) 0.0575(14) Uani 1 1 d . C . H504 H 0.6226 1.3305 0.0177 0.069 Uiso 1 1 calc R . . C505 C 0.6317(4) 1.3062(5) 0.1115(2) 0.0473(11) Uani 1 1 d . . . C506 C 0.6621(4) 1.2185(4) 0.1708(2) 0.0380(9) Uani 1 1 d . C . H506 H 0.6532 1.2437 0.2068 0.046 Uiso 1 1 calc R . . C507 C 0.6938(8) 1.1090(7) 0.0047(3) 0.084(2) Uani 0.645(19) 1 d PDU C 1 F1 F 0.8058(7) 1.0225(10) 0.0035(4) 0.106(3) Uani 0.645(19) 1 d PDU C 1 F2 F 0.6259(10) 1.0600(12) 0.0028(5) 0.115(3) Uani 0.645(19) 1 d PDU C 1 F3 F 0.6691(13) 1.1990(7) -0.0484(2) 0.109(3) Uani 0.645(19) 1 d PDU C 1 C607 C 0.6816(10) 1.1107(9) 0.0052(5) 0.084(2) Uani 0.355(19) 1 d PDU C 2 F101 F 0.6023(18) 1.2009(10) -0.0412(5) 0.094(4) Uani 0.355(19) 1 d PDU C 2 F102 F 0.7883(14) 1.0716(19) -0.0173(8) 0.109(5) Uani 0.355(19) 1 d PDU C 2 F103 F 0.6592(16) 1.0180(12) 0.0168(6) 0.079(4) Uani 0.355(19) 1 d PDU C 2 C508 C 0.5912(5) 1.4365(5) 0.1087(3) 0.0597(14) Uani 1 1 d . C . F4 F 0.4865(4) 1.4923(4) 0.1281(3) 0.1106(17) Uani 1 1 d U . . F5 F 0.6654(4) 1.4443(4) 0.1428(2) 0.0938(13) Uani 1 1 d U . . F6 F 0.5871(5) 1.5056(4) 0.0499(2) 0.1039(15) Uani 1 1 d U . . C509 C 0.6097(4) 0.9986(4) 0.26776(19) 0.0333(9) Uani 1 1 d . . . C510 C 0.5695(4) 0.9303(4) 0.2491(2) 0.0392(10) Uani 1 1 d . . . H510 H 0.6178 0.8766 0.2265 0.047 Uiso 1 1 calc R . . C511 C 0.4575(5) 0.9408(5) 0.2638(2) 0.0503(12) Uani 1 1 d . . . C512 C 0.3826(4) 1.0203(5) 0.2968(2) 0.0511(13) Uani 1 1 d . D . H512 H 0.3090 1.0265 0.3068 0.061 Uiso 1 1 calc R . . C513 C 0.4203(4) 1.0901(5) 0.3143(2) 0.0477(12) Uani 1 1 d D . . C514 C 0.5306(4) 1.0799(4) 0.2999(2) 0.0389(10) Uani 1 1 d . D . H514 H 0.5527 1.1291 0.3121 0.047 Uiso 1 1 calc R . . C515 C 0.4198(6) 0.8662(7) 0.2430(4) 0.0694(17) Uani 1 1 d . . . F7 F 0.3153(5) 0.8831(7) 0.2565(4) 0.147(2) Uani 1 1 d U . . F8 F 0.4246(6) 0.8780(6) 0.1826(3) 0.129(2) Uani 1 1 d U . . F9 F 0.4925(6) 0.7470(5) 0.2654(4) 0.143(2) Uani 1 1 d U . . C516 C 0.3423(5) 1.1834(6) 0.3502(3) 0.0586(15) Uani 0.883(7) 1 d PDU D 1 F10 F 0.4021(4) 1.1559(5) 0.4046(2) 0.0871(16) Uani 0.883(7) 1 d PDU D 1 F11 F 0.3130(4) 1.2966(4) 0.3188(2) 0.0830(15) Uani 0.883(7) 1 d PDU D 1 F12 F 0.2439(3) 1.1787(5) 0.3658(2) 0.0827(15) Uani 0.883(7) 1 d PDU D 1 C616 C 0.3221(13) 1.1510(16) 0.3557(7) 0.0586(15) Uani 0.117(7) 1 d PDU D 2 F110 F 0.2390(17) 1.2606(17) 0.3221(13) 0.083(6) Uani 0.117(7) 1 d PDU D 2 F111 F 0.2695(18) 1.085(3) 0.3800(11) 0.059(6) Uani 0.117(7) 1 d PDU D 2 F112 F 0.364(2) 1.165(3) 0.4030(10) 0.078(7) Uani 0.117(7) 1 d PDU D 2 C517 C 0.7910(3) 1.0273(4) 0.2993(2) 0.0315(8) Uani 1 1 d . . . C518 C 0.7762(4) 0.9959(4) 0.3636(2) 0.0360(9) Uani 1 1 d . . . H518 H 0.7333 0.9550 0.3783 0.043 Uiso 1 1 calc R . . C519 C 0.8238(4) 1.0240(5) 0.4065(2) 0.0472(11) Uani 1 1 d . . . C520 C 0.8907(4) 1.0811(5) 0.3874(3) 0.0535(13) Uani 1 1 d . . . H520 H 0.9222 1.0998 0.4162 0.064 Uiso 1 1 calc R . . C521 C 0.9098(4) 1.1099(4) 0.3240(3) 0.0503(12) Uani 1 1 d . . . C522 C 0.8614(4) 1.0826(4) 0.2815(2) 0.0408(10) Uani 1 1 d . . . H522 H 0.8767 1.1020 0.2392 0.049 Uiso 1 1 calc R . . C523 C 0.8005(6) 0.9912(8) 0.4742(3) 0.0714(19) Uani 1 1 d . . . F13 F 0.8719(4) 0.9910(6) 0.5131(2) 0.1171(18) Uani 1 1 d U . . F14 F 0.6910(4) 1.0596(7) 0.4852(2) 0.142(2) Uani 1 1 d U . . F15 F 0.8200(6) 0.8774(6) 0.4963(2) 0.1206(18) Uani 1 1 d U . . C524 C 0.9825(6) 1.1718(7) 0.2995(4) 0.082(2) Uani 1 1 d . . . F16 F 1.0191(6) 1.1972(6) 0.3446(3) 0.142(2) Uani 1 1 d U . . F17 F 1.0801(5) 1.1032(6) 0.2750(4) 0.135(2) Uani 1 1 d U . . F18 F 0.9248(5) 1.2747(5) 0.2545(3) 0.1084(17) Uani 1 1 d U . . C525 C 0.8421(4) 0.8562(4) 0.2473(2) 0.0358(9) Uani 1 1 d . . . C526 C 0.8463(4) 0.7484(4) 0.2868(3) 0.0482(11) Uani 1 1 d . E . H526 H 0.7834 0.7550 0.3116 0.058 Uiso 1 1 calc R . . C527 C 0.9410(5) 0.6322(5) 0.2901(3) 0.0650(16) Uani 1 1 d D . . C528 C 1.0349(5) 0.6194(6) 0.2532(3) 0.0684(18) Uani 1 1 d . E . H528 H 1.0976 0.5418 0.2544 0.082 Uiso 1 1 calc R . . C529 C 1.0341(4) 0.7229(5) 0.2147(3) 0.0609(15) Uani 1 1 d D . . C530 C 0.9399(4) 0.8392(5) 0.2112(2) 0.0460(11) Uani 1 1 d . E . H530 H 0.9417 0.9076 0.1842 0.055 Uiso 1 1 calc R . . C531 C 0.9337(8) 0.5283(8) 0.3377(5) 0.097(2) Uani 0.586(9) 1 d PDU E 1 F19 F 1.0259(8) 0.4181(5) 0.3396(5) 0.115(3) Uani 0.586(9) 1 d PDU E 1 F20 F 0.9285(9) 0.5322(7) 0.3971(3) 0.123(3) Uani 0.586(9) 1 d PDU E 1 F21 F 0.8363(8) 0.5251(9) 0.3240(6) 0.123(4) Uani 0.586(9) 1 d PDU E 1 C631 C 0.9516(9) 0.5120(9) 0.3251(5) 0.097(2) Uani 0.414(9) 1 d PDU E 2 F119 F 0.8495(11) 0.5201(12) 0.3460(7) 0.115(5) Uani 0.414(9) 1 d PDU E 2 F120 F 0.9948(12) 0.4324(8) 0.2913(6) 0.105(4) Uani 0.414(9) 1 d PDU E 2 F121 F 1.0283(12) 0.4558(10) 0.3767(5) 0.110(4) Uani 0.414(9) 1 d PDU E 2 C532 C 1.1376(7) 0.7114(8) 0.1748(4) 0.091(2) Uani 0.615(16) 1 d PDU E 1 F22 F 1.2337(6) 0.6035(8) 0.1970(5) 0.115(3) Uani 0.615(16) 1 d PDU E 1 F23 F 1.1109(8) 0.7232(13) 0.1160(3) 0.115(3) Uani 0.615(16) 1 d PDU E 1 F24 F 1.1663(9) 0.7965(10) 0.1719(6) 0.114(3) Uani 0.615(16) 1 d PDU E 1 C632 C 1.1382(9) 0.7145(10) 0.1758(5) 0.091(2) Uani 0.385(16) 1 d PDU E 2 F122 F 1.1033(9) 0.7910(16) 0.1179(5) 0.106(4) Uani 0.385(16) 1 d PDU E 2 F123 F 1.2066(11) 0.7416(18) 0.2018(7) 0.105(4) Uani 0.385(16) 1 d PDU E 2 F124 F 1.2075(12) 0.6033(11) 0.1702(9) 0.121(5) Uani 0.385(16) 1 d PDU E 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 0.0387(3) 0.0606(4) 0.0330(3) -0.0074(2) 0.0023(2) -0.0252(3) P1 0.0449(7) 0.0568(9) 0.042(2) -0.0106(13) -0.0023(14) -0.0172(7) C1 0.061(5) 0.060(4) 0.062(5) -0.022(3) 0.006(3) -0.029(3) C2 0.066(4) 0.067(4) 0.067(4) -0.017(3) 0.012(3) -0.032(3) C3 0.067(4) 0.070(4) 0.067(4) -0.021(3) 0.009(3) -0.030(3) C4 0.081(5) 0.089(5) 0.090(5) -0.020(4) 0.008(4) -0.043(4) C5 0.081(5) 0.079(5) 0.079(5) -0.021(4) 0.014(4) -0.035(4) C6 0.076(4) 0.076(4) 0.076(4) -0.027(3) 0.010(3) -0.044(3) C7 0.078(5) 0.080(5) 0.068(5) -0.025(4) 0.003(4) -0.037(4) C8 0.087(5) 0.091(5) 0.085(5) -0.031(4) 0.012(4) -0.045(4) C9 0.038(4) 0.051(4) 0.039(4) -0.011(3) -0.006(3) -0.022(3) C10 0.058(5) 0.073(5) 0.043(4) -0.021(4) -0.004(4) -0.021(4) C11 0.041(4) 0.052(4) 0.045(4) -0.008(3) -0.010(3) -0.022(3) C12 0.059(5) 0.056(4) 0.063(5) -0.022(4) -0.009(4) -0.030(4) P2 0.0449(7) 0.0568(9) 0.042(2) -0.0106(13) -0.0023(14) -0.0172(7) C13 0.063(5) 0.062(5) 0.068(5) -0.021(4) 0.003(4) -0.034(3) C14 0.070(4) 0.068(4) 0.073(4) -0.013(3) 0.013(3) -0.035(3) C15 0.063(5) 0.065(5) 0.073(5) -0.012(4) 0.011(4) -0.040(4) C16 0.079(5) 0.076(5) 0.084(5) -0.011(4) 0.014(4) -0.041(4) C17 0.064(4) 0.064(4) 0.065(4) -0.018(3) 0.008(3) -0.037(3) C18 0.073(4) 0.072(4) 0.069(4) -0.020(3) 0.005(3) -0.038(3) C19 0.084(5) 0.087(5) 0.077(5) -0.027(4) 0.004(4) -0.040(4) C20 0.087(5) 0.086(5) 0.082(5) -0.025(4) 0.014(4) -0.038(4) C21 0.078(6) 0.086(6) 0.085(6) -0.020(4) 0.000(4) -0.044(4) C22 0.083(7) 0.091(6) 0.074(6) -0.031(5) -0.006(4) -0.033(4) C23 0.096(7) 0.099(7) 0.105(7) -0.027(5) 0.001(5) -0.048(5) C24 0.090(7) 0.096(7) 0.090(7) -0.027(5) 0.003(5) -0.036(5) Rh2 0.0403(3) 0.0377(3) 0.0501(3) -0.0035(2) 0.0021(2) -0.0160(2) P11 0.0384(8) 0.0393(6) 0.0406(9) -0.0089(6) 0.0039(6) -0.0175(5) C101 0.066(4) 0.059(4) 0.069(5) -0.016(3) 0.005(4) -0.042(3) C102 0.071(4) 0.068(4) 0.069(4) -0.015(3) 0.004(3) -0.038(3) C103 0.071(4) 0.070(4) 0.070(4) -0.016(3) 0.004(3) -0.037(3) C104 0.079(5) 0.075(5) 0.078(5) -0.017(4) -0.005(4) -0.045(4) C105 0.049(4) 0.041(4) 0.039(4) -0.016(3) 0.007(3) -0.018(3) C106 0.052(4) 0.044(3) 0.051(3) -0.012(3) 0.014(3) -0.024(3) C107 0.063(5) 0.063(4) 0.070(5) -0.013(4) 0.009(4) -0.030(4) C108 0.075(5) 0.067(5) 0.065(5) -0.019(4) 0.021(4) -0.030(4) C109 0.051(4) 0.055(4) 0.059(5) -0.018(3) -0.002(4) -0.019(3) C110 0.054(5) 0.059(5) 0.065(5) -0.026(4) 0.007(4) -0.021(4) C111 0.071(5) 0.056(5) 0.061(5) -0.020(4) 0.002(4) -0.019(4) C112 0.052(5) 0.070(5) 0.064(5) -0.017(4) -0.001(4) -0.025(4) P12 0.0384(8) 0.0393(6) 0.0406(9) -0.0089(6) 0.0039(6) -0.0175(5) C113 0.068(4) 0.064(4) 0.068(4) -0.019(3) 0.005(3) -0.036(3) C114 0.070(4) 0.066(4) 0.068(4) -0.018(3) 0.007(3) -0.034(3) C115 0.074(5) 0.070(5) 0.072(5) -0.018(4) 0.005(4) -0.038(4) C116 0.073(5) 0.068(5) 0.070(5) -0.018(4) 0.009(4) -0.035(4) C213 0.069(4) 0.065(4) 0.067(5) -0.019(3) 0.005(3) -0.036(3) C214 0.071(4) 0.066(4) 0.068(4) -0.018(3) 0.007(3) -0.035(3) C215 0.071(5) 0.064(5) 0.068(6) -0.020(4) 0.006(4) -0.036(4) C216 0.070(6) 0.069(6) 0.070(6) -0.018(4) 0.010(5) -0.035(4) C117 0.089(5) 0.087(5) 0.085(5) -0.028(3) 0.007(3) -0.041(3) C118 0.090(5) 0.089(5) 0.088(5) -0.028(3) 0.007(3) -0.042(3) C119 0.091(5) 0.092(5) 0.090(5) -0.029(4) 0.006(4) -0.044(4) C120 0.095(7) 0.095(7) 0.091(7) -0.030(5) 0.011(5) -0.043(5) C217 0.089(5) 0.087(5) 0.086(5) -0.028(3) 0.007(3) -0.042(3) C218 0.090(5) 0.089(5) 0.088(5) -0.028(3) 0.008(3) -0.042(3) C219 0.095(7) 0.097(7) 0.096(7) -0.027(5) 0.010(5) -0.044(4) C220 0.094(6) 0.092(6) 0.092(6) -0.028(4) 0.007(4) -0.043(4) C121 0.055(5) 0.059(5) 0.064(5) -0.020(4) 0.000(4) -0.021(3) C122 0.061(5) 0.062(5) 0.072(5) -0.028(4) 0.003(4) -0.022(4) C123 0.077(5) 0.058(5) 0.072(5) -0.027(4) 0.001(4) -0.027(4) C124 0.060(5) 0.073(5) 0.067(5) -0.015(4) -0.004(4) -0.025(4) B500 0.025(2) 0.033(2) 0.032(2) -0.0085(18) 0.0061(17) -0.0136(19) C501 0.0248(19) 0.043(2) 0.035(2) -0.0082(17) 0.0082(16) -0.0179(18) C502 0.042(2) 0.049(3) 0.036(2) -0.013(2) 0.0114(19) -0.017(2) C503 0.052(3) 0.060(3) 0.034(2) -0.010(2) 0.012(2) -0.017(3) C504 0.053(3) 0.063(3) 0.041(3) 0.002(2) 0.012(2) -0.028(3) C505 0.036(2) 0.045(3) 0.050(3) 0.000(2) 0.005(2) -0.020(2) C506 0.032(2) 0.039(2) 0.040(2) -0.0054(18) 0.0070(17) -0.0198(19) C507 0.101(4) 0.091(4) 0.043(3) -0.022(3) 0.015(3) -0.035(3) F1 0.124(5) 0.091(5) 0.058(4) -0.033(4) 0.032(4) -0.017(4) F2 0.136(6) 0.131(6) 0.058(4) -0.035(4) -0.006(4) -0.044(5) F3 0.136(6) 0.107(5) 0.036(3) -0.009(3) 0.015(3) -0.032(4) C607 0.101(4) 0.091(4) 0.043(3) -0.022(3) 0.015(3) -0.035(3) F101 0.118(8) 0.090(6) 0.060(5) -0.038(5) -0.008(5) -0.029(5) F102 0.119(7) 0.109(7) 0.069(6) -0.032(6) 0.036(6) -0.035(6) F103 0.117(7) 0.067(6) 0.052(6) -0.020(5) -0.015(5) -0.041(5) C508 0.057(3) 0.044(3) 0.068(4) 0.008(2) -0.001(3) -0.030(3) F4 0.082(3) 0.055(2) 0.194(5) -0.042(3) 0.045(3) -0.035(2) F5 0.100(3) 0.061(2) 0.117(3) -0.003(2) -0.029(3) -0.044(2) F6 0.151(4) 0.068(2) 0.080(3) 0.017(2) -0.008(3) -0.064(3) C509 0.028(2) 0.038(2) 0.0293(19) -0.0015(16) 0.0042(15) -0.0173(17) C510 0.035(2) 0.045(2) 0.041(2) -0.0064(19) 0.0028(18) -0.025(2) C511 0.047(3) 0.058(3) 0.053(3) -0.002(2) -0.002(2) -0.038(3) C512 0.032(2) 0.072(3) 0.043(3) -0.003(2) 0.0073(19) -0.030(2) C513 0.030(2) 0.073(3) 0.033(2) -0.010(2) 0.0082(17) -0.024(2) C514 0.027(2) 0.050(3) 0.034(2) -0.0090(19) 0.0032(16) -0.0170(19) C515 0.065(4) 0.083(5) 0.083(5) -0.020(4) 0.006(3) -0.055(4) F7 0.107(4) 0.192(5) 0.240(6) -0.116(5) 0.063(4) -0.124(4) F8 0.177(5) 0.178(5) 0.125(4) -0.066(4) 0.018(3) -0.145(5) F9 0.168(5) 0.091(3) 0.194(6) -0.029(3) -0.045(4) -0.080(4) C516 0.040(3) 0.085(3) 0.062(3) -0.032(3) 0.025(2) -0.036(2) F10 0.049(2) 0.136(4) 0.067(3) -0.054(3) 0.0119(19) -0.026(3) F11 0.073(3) 0.069(3) 0.087(3) -0.036(2) 0.028(2) -0.016(2) F12 0.051(2) 0.111(4) 0.105(3) -0.057(3) 0.041(2) -0.045(2) C616 0.040(3) 0.085(3) 0.062(3) -0.032(3) 0.025(2) -0.036(2) F110 0.074(8) 0.086(8) 0.080(8) -0.031(7) 0.015(7) -0.031(6) F111 0.040(8) 0.078(9) 0.057(9) -0.020(7) 0.032(7) -0.033(7) F112 0.063(10) 0.093(9) 0.066(9) -0.035(7) 0.016(8) -0.025(7) C517 0.0220(18) 0.0284(19) 0.041(2) -0.0102(16) 0.0043(15) -0.0104(15) C518 0.0253(19) 0.039(2) 0.040(2) -0.0121(18) 0.0032(16) -0.0131(17) C519 0.028(2) 0.054(3) 0.048(3) -0.022(2) -0.0023(19) -0.007(2) C520 0.034(2) 0.050(3) 0.073(4) -0.027(3) -0.013(2) -0.011(2) C521 0.032(2) 0.039(2) 0.079(4) -0.013(2) -0.009(2) -0.017(2) C522 0.029(2) 0.042(2) 0.049(3) -0.0065(19) 0.0022(18) -0.0189(19) C523 0.051(3) 0.105(5) 0.049(3) -0.036(4) 0.000(3) -0.024(3) F13 0.093(3) 0.191(5) 0.065(2) -0.053(3) -0.010(2) -0.058(3) F14 0.056(2) 0.222(6) 0.066(3) -0.048(3) 0.018(2) -0.007(3) F15 0.157(5) 0.142(5) 0.052(2) -0.022(3) 0.028(3) -0.071(4) C524 0.059(4) 0.067(4) 0.124(6) -0.003(4) -0.019(4) -0.045(3) F16 0.180(5) 0.157(5) 0.147(4) 0.001(3) -0.056(4) -0.141(4) F17 0.070(3) 0.124(4) 0.229(6) -0.036(4) 0.035(3) -0.073(3) F18 0.103(3) 0.096(3) 0.133(4) 0.018(3) -0.028(3) -0.077(3) C525 0.028(2) 0.037(2) 0.042(2) -0.0146(18) 0.0037(17) -0.0143(18) C526 0.038(2) 0.036(2) 0.067(3) -0.014(2) 0.000(2) -0.016(2) C527 0.046(3) 0.034(3) 0.106(5) -0.018(3) -0.015(3) -0.012(2) C528 0.041(3) 0.048(3) 0.107(5) -0.045(3) -0.010(3) -0.001(2) C529 0.033(3) 0.074(4) 0.069(4) -0.044(3) 0.004(2) -0.010(3) C530 0.030(2) 0.052(3) 0.049(3) -0.020(2) 0.0032(19) -0.013(2) C531 0.100(4) 0.052(3) 0.139(5) -0.019(3) -0.003(4) -0.041(3) F19 0.100(5) 0.048(4) 0.159(7) -0.012(4) 0.003(5) -0.017(3) F20 0.136(6) 0.066(4) 0.136(6) 0.023(4) 0.003(5) -0.055(4) F21 0.107(6) 0.084(5) 0.177(8) 0.006(5) -0.017(5) -0.066(4) C631 0.100(4) 0.052(3) 0.139(5) -0.019(3) -0.003(4) -0.041(3) F119 0.107(7) 0.077(6) 0.139(8) 0.007(5) -0.005(6) -0.047(5) F120 0.137(7) 0.055(5) 0.127(7) -0.032(5) 0.007(6) -0.046(5) F121 0.116(7) 0.095(6) 0.099(6) 0.002(5) -0.020(5) -0.051(5) C532 0.059(3) 0.110(4) 0.091(3) -0.055(3) 0.027(3) -0.021(3) F22 0.042(3) 0.139(6) 0.104(5) -0.049(4) 0.015(3) 0.005(3) F23 0.092(5) 0.146(7) 0.090(4) -0.063(4) 0.026(4) -0.035(4) F24 0.069(4) 0.135(6) 0.130(6) -0.054(5) 0.047(4) -0.043(4) C632 0.059(3) 0.110(4) 0.091(3) -0.055(3) 0.027(3) -0.021(3) F122 0.065(5) 0.124(7) 0.099(6) -0.043(5) 0.051(5) -0.026(5) F123 0.063(6) 0.140(7) 0.107(7) -0.034(6) 0.018(5) -0.050(5) F124 0.083(7) 0.124(7) 0.122(7) -0.076(6) 0.036(6) -0.009(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 C3 2.152(15) . ? Rh1 C3 2.152(15) 2_765 ? Rh1 P2 2.300(15) 2_765 ? Rh1 P2 2.300(15) . ? Rh1 P1 2.312(15) . ? Rh1 P1 2.312(15) 2_765 ? P1 C5 1.824(10) . ? P1 C1 1.833(9) . ? P1 C9 1.863(10) . ? C1 C2 1.49(2) . ? C2 C3 1.50(2) . ? C2 C4 1.54(2) . ? C5 C6 1.494(10) . ? C6 C8 1.522(11) . ? C6 C7 1.537(11) . ? C9 C11 1.527(10) . ? C9 C10 1.529(10) . ? C9 C12 1.532(10) . ? P2 C13 1.822(9) . ? P2 C17 1.823(9) . ? P2 C21 1.857(11) . ? C13 C14 1.495(10) . ? C14 C16 1.518(11) . ? C14 C15 1.527(11) . ? C17 C18 1.505(10) . ? C18 C20 1.529(11) . ? C18 C19 1.540(11) . ? C21 C22 1.518(15) . ? C21 C24 1.521(15) . ? C21 C23 1.523(15) . ? Rh2 C103 2.113(16) 2_666 ? Rh2 C103 2.113(16) . ? Rh2 P12 2.300(6) 2_666 ? Rh2 P12 2.300(6) . ? Rh2 P11 2.364(6) . ? Rh2 P11 2.364(6) 2_666 ? P11 C101 1.809(9) . ? P11 C109 1.862(8) . ? P11 C105 1.867(8) . ? C101 C102 1.56(2) . ? C102 C104 1.49(2) . ? C102 C103 1.55(2) . ? C105 C106 1.514(9) . ? C106 C108 1.523(10) . ? C106 C107 1.543(10) . ? C109 C112 1.522(12) . ? C109 C111 1.524(12) . ? C109 C110 1.528(12) . ? P12 C213 1.819(11) . ? P12 C113 1.823(10) . ? P12 C117 1.849(11) . ? P12 C217 1.855(11) . ? P12 C121 1.867(9) . ? C113 C114 1.502(11) . ? C114 C116 1.520(11) . ? C114 C115 1.537(12) . ? C213 C214 1.504(11) . ? C214 C216 1.520(12) . ? C214 C215 1.540(12) . ? C117 C118 1.504(11) . ? C118 C120 1.520(12) . ? C118 C119 1.536(12) . ? C217 C218 1.503(11) . ? C218 C220 1.520(12) . ? C218 C219 1.535(12) . ? C121 C124 1.538(12) . ? C121 C123 1.543(12) . ? C121 C122 1.547(12) . ? B500 C525 1.637(6) . ? B500 C509 1.642(6) . ? B500 C517 1.646(6) . ? B500 C501 1.648(6) . ? C501 C506 1.394(6) . ? C501 C502 1.398(6) . ? C502 C503 1.393(7) . ? C503 C504 1.387(8) . ? C503 C507 1.500(9) . ? C503 C607 1.503(11) . ? C504 C505 1.377(8) . ? C505 C506 1.397(6) . ? C505 C508 1.499(8) . ? C507 F3 1.323(7) . ? C507 F2 1.329(8) . ? C507 F1 1.333(7) . ? C607 F101 1.326(8) . ? C607 F102 1.329(8) . ? C607 F103 1.331(8) . ? C508 F4 1.295(7) . ? C508 F5 1.328(8) . ? C508 F6 1.340(7) . ? C509 C510 1.396(6) . ? C509 C514 1.397(6) . ? C510 C511 1.408(6) . ? C511 C512 1.379(8) . ? C511 C515 1.475(8) . ? C512 C513 1.379(8) . ? C513 C514 1.388(6) . ? C513 C616 1.533(12) . ? C513 C516 1.543(8) . ? C515 F7 1.283(8) . ? C515 F8 1.305(9) . ? C515 F9 1.317(9) . ? C516 F11 1.306(6) . ? C516 F12 1.320(5) . ? C516 F10 1.339(6) . ? C616 F112 1.319(8) . ? C616 F110 1.320(8) . ? C616 F111 1.321(8) . ? C517 C518 1.392(6) . ? C517 C522 1.392(6) . ? C518 C519 1.393(6) . ? C519 C520 1.372(8) . ? C519 C523 1.489(8) . ? C520 C521 1.382(8) . ? C521 C522 1.386(7) . ? C521 C524 1.502(8) . ? C523 F14 1.302(7) . ? C523 F13 1.311(7) . ? C523 F15 1.321(9) . ? C524 F18 1.305(8) . ? C524 F17 1.327(10) . ? C524 F16 1.328(9) . ? C525 C526 1.403(7) . ? C525 C530 1.403(6) . ? C526 C527 1.389(7) . ? C527 C528 1.381(9) . ? C527 C631 1.479(12) . ? C527 C531 1.499(11) . ? C528 C529 1.369(9) . ? C529 C530 1.388(7) . ? C529 C532 1.517(10) . ? C529 C632 1.519(11) . ? C531 F20 1.330(8) . ? C531 F19 1.334(8) . ? C531 F21 1.341(8) . ? C631 F119 1.331(8) . ? C631 F120 1.337(8) . ? C631 F121 1.340(8) . ? C532 F22 1.318(7) . ? C532 F23 1.321(8) . ? C532 F24 1.322(8) . ? C632 F124 1.319(8) . ? C632 F123 1.321(8) . ? C632 F122 1.322(8) . ? 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 C3 Rh1 C3 179.998(1) . 2_765 ? C3 Rh1 P2 79.3(5) . 2_765 ? C3 Rh1 P2 100.7(5) 2_765 2_765 ? C3 Rh1 P2 100.7(5) . . ? C3 Rh1 P2 79.3(5) 2_765 . ? P2 Rh1 P2 179.999(2) 2_765 . ? C3 Rh1 P1 80.1(5) . . ? C3 Rh1 P1 99.9(5) 2_765 . ? P2 Rh1 P1 4.9(6) 2_765 . ? P2 Rh1 P1 175.1(6) . . ? C3 Rh1 P1 99.9(5) . 2_765 ? C3 Rh1 P1 80.1(5) 2_765 2_765 ? P2 Rh1 P1 175.1(6) 2_765 2_765 ? P2 Rh1 P1 4.9(6) . 2_765 ? P1 Rh1 P1 179.997(1) . 2_765 ? C5 P1 C1 104.1(12) . . ? C5 P1 C9 110.9(8) . . ? C1 P1 C9 106.7(9) . . ? C5 P1 Rh1 108.8(9) . . ? C1 P1 Rh1 107.0(9) . . ? C9 P1 Rh1 118.4(6) . . ? C2 C1 P1 106.9(12) . . ? C1 C2 C3 113.7(14) . . ? C1 C2 C4 108.9(13) . . ? C3 C2 C4 113.0(14) . . ? C2 C3 Rh1 115.4(10) . . ? C6 C5 P1 116.1(11) . . ? C5 C6 C8 112.7(10) . . ? C5 C6 C7 114.1(11) . . ? C8 C6 C7 108.2(9) . . ? C11 C9 C10 110.7(7) . . ? C11 C9 C12 109.9(7) . . ? C10 C9 C12 109.2(7) . . ? C11 C9 P1 109.6(7) . . ? C10 C9 P1 108.3(6) . . ? C12 C9 P1 109.2(6) . . ? C13 P2 C17 107.5(10) . . ? C13 P2 C21 104.3(9) . . ? C17 P2 C21 96.1(8) . . ? C13 P2 Rh1 110.5(9) . . ? C17 P2 Rh1 114.7(9) . . ? C21 P2 Rh1 122.1(7) . . ? C14 C13 P2 116.3(11) . . ? C13 C14 C16 112.5(10) . . ? C13 C14 C15 114.6(11) . . ? C16 C14 C15 110.1(10) . . ? C18 C17 P2 117.3(10) . . ? C17 C18 C20 110.8(9) . . ? C17 C18 C19 112.5(10) . . ? C20 C18 C19 106.6(9) . . ? C22 C21 C24 109.4(10) . . ? C22 C21 C23 109.7(10) . . ? C24 C21 C23 109.2(10) . . ? C22 C21 P2 109.3(10) . . ? C24 C21 P2 110.0(10) . . ? C23 C21 P2 109.2(10) . . ? C103 Rh2 C103 180.0(8) 2_666 . ? C103 Rh2 P12 97.6(4) 2_666 2_666 ? C103 Rh2 P12 82.4(4) . 2_666 ? C103 Rh2 P12 82.4(4) 2_666 . ? C103 Rh2 P12 97.6(4) . . ? P12 Rh2 P12 180.000(1) 2_666 . ? C103 Rh2 P11 102.2(4) 2_666 . ? C103 Rh2 P11 77.8(4) . . ? P12 Rh2 P11 6.5(2) 2_666 . ? P12 Rh2 P11 173.5(2) . . ? C103 Rh2 P11 77.8(4) 2_666 2_666 ? C103 Rh2 P11 102.2(4) . 2_666 ? P12 Rh2 P11 173.5(2) 2_666 2_666 ? P12 Rh2 P11 6.5(2) . 2_666 ? P11 Rh2 P11 180.0 . 2_666 ? C101 P11 C109 109.2(8) . . ? C101 P11 C105 104.4(10) . . ? C109 P11 C105 104.7(5) . . ? C101 P11 Rh2 111.1(6) . . ? C109 P11 Rh2 120.0(4) . . ? C105 P11 Rh2 106.1(5) . . ? C102 C101 P11 102.2(11) . . ? C104 C102 C103 109.2(13) . . ? C104 C102 C101 110.6(12) . . ? C103 C102 C101 113.3(13) . . ? C102 C103 Rh2 117.6(10) . . ? C106 C105 P11 114.6(7) . . ? C105 C106 C108 112.3(8) . . ? C105 C106 C107 110.4(9) . . ? C108 C106 C107 107.7(8) . . ? C112 C109 C111 109.9(7) . . ? C112 C109 C110 110.0(7) . . ? C111 C109 C110 109.6(7) . . ? C112 C109 P11 109.3(6) . . ? C111 C109 P11 109.8(7) . . ? C110 C109 P11 108.3(6) . . ? C213 P12 C113 11(2) . . ? C213 P12 C117 98(2) . . ? C113 P12 C117 108(2) . . ? C213 P12 C217 101(2) . . ? C113 P12 C217 112(3) . . ? C117 P12 C217 7(3) . . ? C213 P12 C121 109.4(15) . . ? C113 P12 C121 103.9(11) . . ? C117 P12 C121 105.1(8) . . ? C217 P12 C121 108.9(11) . . ? C213 P12 Rh2 106.5(10) . . ? C113 P12 Rh2 102.2(8) . . ? C117 P12 Rh2 117.6(13) . . ? C217 P12 Rh2 111.0(18) . . ? C121 P12 Rh2 118.5(4) . . ? C114 C113 P12 122.5(14) . . ? C113 C114 C116 113.3(11) . . ? C113 C114 C115 113.1(13) . . ? C116 C114 C115 107.0(11) . . ? C214 C213 P12 116.5(18) . . ? C213 C214 C216 112.9(13) . . ? C213 C214 C215 111.8(14) . . ? C216 C214 C215 107.7(13) . . ? C118 C117 P12 118.3(16) . . ? C117 C118 C120 111.2(12) . . ? C117 C118 C119 112.4(14) . . ? C120 C118 C119 108.2(12) . . ? C218 C217 P12 116.4(18) . . ? C217 C218 C220 112.4(14) . . ? C217 C218 C219 112.8(14) . . ? C220 C218 C219 109.3(13) . . ? C124 C121 C123 108.3(7) . . ? C124 C121 C122 108.4(7) . . ? C123 C121 C122 108.5(7) . . ? C124 C121 P12 111.3(7) . . ? C123 C121 P12 110.3(7) . . ? C122 C121 P12 110.0(6) . . ? C525 B500 C509 113.1(3) . . ? C525 B500 C517 104.3(3) . . ? C509 B500 C517 111.6(3) . . ? C525 B500 C501 111.8(3) . . ? C509 B500 C501 104.9(3) . . ? C517 B500 C501 111.3(3) . . ? C506 C501 C502 116.0(4) . . ? C506 C501 B500 121.3(4) . . ? C502 C501 B500 122.6(4) . . ? C503 C502 C501 122.4(5) . . ? C504 C503 C502 120.0(5) . . ? C504 C503 C507 121.0(5) . . ? C502 C503 C507 118.9(5) . . ? C504 C503 C607 121.4(5) . . ? C502 C503 C607 118.7(6) . . ? C507 C503 C607 5.7(6) . . ? C505 C504 C503 119.0(5) . . ? C504 C505 C506 120.4(5) . . ? C504 C505 C508 121.2(5) . . ? C506 C505 C508 118.3(5) . . ? C501 C506 C505 122.1(4) . . ? F3 C507 F2 108.2(7) . . ? F3 C507 F1 106.2(6) . . ? F2 C507 F1 106.3(7) . . ? F3 C507 C503 112.6(6) . . ? F2 C507 C503 111.8(6) . . ? F1 C507 C503 111.3(6) . . ? F101 C607 F102 107.5(8) . . ? F101 C607 F103 106.4(8) . . ? F102 C607 F103 105.8(7) . . ? F101 C607 C503 112.1(7) . . ? F102 C607 C503 111.3(7) . . ? F103 C607 C503 113.3(7) . . ? F4 C508 F5 106.6(6) . . ? F4 C508 F6 106.3(5) . . ? F5 C508 F6 104.9(5) . . ? F4 C508 C505 114.1(5) . . ? F5 C508 C505 112.1(5) . . ? F6 C508 C505 112.2(5) . . ? C510 C509 C514 115.8(4) . . ? C510 C509 B500 122.5(4) . . ? C514 C509 B500 121.6(4) . . ? C509 C510 C511 121.6(5) . . ? C512 C511 C510 121.1(5) . . ? C512 C511 C515 119.7(5) . . ? C510 C511 C515 119.2(5) . . ? C513 C512 C511 117.9(4) . . ? C512 C513 C514 121.1(5) . . ? C512 C513 C616 101.5(8) . . ? C514 C513 C616 136.8(8) . . ? C512 C513 C516 122.0(4) . . ? C514 C513 C516 116.9(4) . . ? C616 C513 C516 21.8(7) . . ? C513 C514 C509 122.5(5) . . ? F7 C515 F8 106.8(6) . . ? F7 C515 F9 105.8(6) . . ? F8 C515 F9 99.5(7) . . ? F7 C515 C511 115.7(6) . . ? F8 C515 C511 114.0(5) . . ? F9 C515 C511 113.5(6) . . ? F11 C516 F12 108.5(5) . . ? F11 C516 F10 107.1(5) . . ? F12 C516 F10 106.3(4) . . ? F11 C516 C513 113.3(4) . . ? F12 C516 C513 111.7(5) . . ? F10 C516 C513 109.5(4) . . ? F112 C616 F110 107.8(8) . . ? F112 C616 F111 107.6(8) . . ? F110 C616 F111 107.4(8) . . ? F112 C616 C513 111.8(8) . . ? F110 C616 C513 110.6(8) . . ? F111 C616 C513 111.4(8) . . ? C518 C517 C522 115.5(4) . . ? C518 C517 B500 122.5(4) . . ? C522 C517 B500 121.8(4) . . ? C517 C518 C519 121.9(4) . . ? C520 C519 C518 121.3(5) . . ? C520 C519 C523 120.1(5) . . ? C518 C519 C523 118.7(5) . . ? C519 C520 C521 118.0(4) . . ? C520 C521 C522 120.5(5) . . ? C520 C521 C524 121.2(5) . . ? C522 C521 C524 118.3(6) . . ? C521 C522 C517 122.7(5) . . ? F14 C523 F13 108.4(6) . . ? F14 C523 F15 105.0(7) . . ? F13 C523 F15 101.5(6) . . ? F14 C523 C519 113.5(6) . . ? F13 C523 C519 114.3(6) . . ? F15 C523 C519 113.0(5) . . ? F18 C524 F17 105.3(7) . . ? F18 C524 F16 107.1(6) . . ? F17 C524 F16 106.1(6) . . ? F18 C524 C521 113.1(5) . . ? F17 C524 C521 112.7(6) . . ? F16 C524 C521 112.0(7) . . ? C526 C525 C530 115.6(4) . . ? C526 C525 B500 122.5(4) . . ? C530 C525 B500 121.6(4) . . ? C527 C526 C525 122.4(5) . . ? C528 C527 C526 120.2(6) . . ? C528 C527 C631 111.8(6) . . ? C526 C527 C631 127.8(6) . . ? C528 C527 C531 124.8(5) . . ? C526 C527 C531 114.9(6) . . ? C631 C527 C531 15.1(5) . . ? C529 C528 C527 118.8(5) . . ? C528 C529 C530 121.3(5) . . ? C528 C529 C532 119.9(5) . . ? C530 C529 C532 118.8(6) . . ? C528 C529 C632 121.1(6) . . ? C530 C529 C632 117.6(6) . . ? C532 C529 C632 2.1(6) . . ? C529 C530 C525 121.6(5) . . ? F20 C531 F19 104.9(7) . . ? F20 C531 F21 106.1(8) . . ? F19 C531 F21 105.8(7) . . ? F20 C531 C527 115.2(6) . . ? F19 C531 C527 113.4(7) . . ? F21 C531 C527 110.8(7) . . ? F119 C631 F120 108.3(8) . . ? F119 C631 F121 105.3(8) . . ? F120 C631 F121 104.5(8) . . ? F119 C631 C527 113.4(7) . . ? F120 C631 C527 112.7(7) . . ? F121 C631 C527 112.0(7) . . ? F22 C532 F23 107.7(6) . . ? F22 C532 F24 107.5(7) . . ? F23 C532 F24 106.5(7) . . ? F22 C532 C529 111.3(6) . . ? F23 C532 C529 110.7(6) . . ? F24 C532 C529 112.8(6) . . ? F124 C632 F123 106.7(8) . . ? F124 C632 F122 106.9(7) . . ? F123 C632 F122 106.5(8) . . ? F124 C632 C529 112.3(7) . . ? F123 C632 C529 111.5(7) . . ? F122 C632 C529 112.5(7) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.857 _refine_diff_density_min -0.605 _refine_diff_density_rms 0.095