# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Andrew S.Weller' _publ_contact_author_address ; Department of Chemistry University of Bath Bath, BA2 7AY United Kingdom ; _publ_contact_author_email a.s.weller@bath.ac.uk _publ_contact_author_phone '44 1225 38 3394' _publ_contact_author_fax '44 1225 82 6231' _publ_section_title ; Phosphine-Olefin Ligands: A Facile Dehydrogenative Route to Catalytically Active Rhodium Complexes ; loop_ _publ_author_name 'Andrew Weller' 'Simon Brayshaw' 'Thomas M. Douglas' 'Christopher Frost' 'J.Le Notre' # Attachment 'h06asw7_610374.cif' data_h06asw7 _database_code_depnum_ccdc_archive 'CCDC 610374' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 1' _chemical_melting_point ? _chemical_formula_moiety 'C41 H49 P3 Rh, C32 H12 B F24, C6 H5 F' _chemical_formula_sum 'C79 H66 B F25 P3 Rh' _chemical_formula_weight 1696.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.8394(2) _cell_length_b 13.1178(1) _cell_length_c 26.0538(2) _cell_angle_alpha 90.00 _cell_angle_beta 113.0628(3) _cell_angle_gamma 90.00 _cell_volume 7496.37(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 148480 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 30.034 _exptl_crystal_description cube _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.38 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.504 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3440 _exptl_absorpt_coefficient_mu 0.398 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8569 _exptl_absorpt_correction_T_max 0.8634 _exptl_absorpt_process_details ? _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 graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '786 1.0 degree images with \f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 127183 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_sigmaI/netI 0.0443 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 3.76 _diffrn_reflns_theta_max 30.01 _reflns_number_total 21803 _reflns_number_gt 15934 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius program suite version 1.9 (1997)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement ; SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick, Institut f. Anorg. Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_molecular_graphics 'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material 'SHELX97-2, G. M. Sheldrick' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+4.1740P] 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 21803 _refine_ls_number_parameters 1154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0683 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1152 _refine_ls_wR_factor_gt 0.1024 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.207504(7) 0.171097(12) -0.010257(6) 0.02247(5) Uani 1 1 d . . . P1 P 0.30460(2) 0.19250(4) -0.00993(2) 0.02397(10) Uani 1 1 d . . . P2 P 0.22638(2) 0.21141(4) 0.08021(2) 0.02384(10) Uani 1 1 d . . . P3 P 0.10932(2) 0.15895(4) -0.01846(2) 0.02773(11) Uani 1 1 d . . . C1 C 0.28338(10) 0.14633(17) -0.08208(9) 0.0316(5) Uani 1 1 d . . . H1 H 0.3175 0.1477 -0.0953 0.038 Uiso 1 1 calc R . . C2 C 0.25666(10) 0.03933(17) -0.08210(9) 0.0316(4) Uani 1 1 d . . . H2A H 0.2525 0.0005 -0.1160 0.038 Uiso 1 1 calc R . . H2B H 0.2820 -0.0001 -0.0486 0.038 Uiso 1 1 calc R . . C3 C 0.19503(10) 0.06525(18) -0.08147(9) 0.0323(5) Uani 1 1 d . . . C4 C 0.17812(11) 0.16114(19) -0.10300(8) 0.0337(5) Uani 1 1 d . . . C5 C 0.22669(11) 0.2069(2) -0.11912(9) 0.0376(5) Uani 1 1 d . . . H5A H 0.2317 0.2807 -0.1106 0.045 Uiso 1 1 calc R . . H5B H 0.2176 0.1963 -0.1592 0.045 Uiso 1 1 calc R . . C6 C 0.33474(10) 0.32327(16) -0.00384(10) 0.0333(5) Uani 1 1 d . A . H6 H 0.3617 0.3333 0.0364 0.040 Uiso 1 1 calc R . . C7 C 0.28635(12) 0.40856(18) -0.01903(12) 0.0441(6) Uani 1 1 d . . . H7A H 0.2448 0.3796 -0.0366 0.053 Uiso 0.651(14) 1 calc PR A 1 H7B H 0.2895 0.4470 0.0147 0.053 Uiso 0.651(14) 1 calc PR A 1 H7C H 0.2509 0.3917 -0.0537 0.053 Uiso 0.349(14) 1 d PR A 2 H7D H 0.2721 0.4195 0.0115 0.053 Uiso 0.349(14) 1 d PR A 2 C8 C 0.2996(3) 0.4762(4) -0.0589(3) 0.0506(16) Uani 0.651(14) 1 d P A 1 H8A H 0.2733 0.4576 -0.0978 0.061 Uiso 0.651(14) 1 calc PR A 1 H8B H 0.2914 0.5481 -0.0527 0.061 Uiso 0.651(14) 1 calc PR A 1 C8B C 0.3183(5) 0.5010(6) -0.0280(6) 0.050(3) Uani 0.349(14) 1 d P A 2 H8C H 0.2888 0.5474 -0.0554 0.061 Uiso 0.349(14) 1 calc PR A 2 H8D H 0.3387 0.5385 0.0075 0.061 Uiso 0.349(14) 1 calc PR A 2 C9 C 0.36417(16) 0.4629(2) -0.04941(15) 0.0596(8) Uani 1 1 d . . . H9A H 0.3909 0.5040 -0.0173 0.071 Uiso 0.651(14) 1 calc PR A 1 H9B H 0.3718 0.4819 -0.0829 0.071 Uiso 0.651(14) 1 calc PR A 1 H9C H 0.4032 0.4999 -0.0315 0.071 Uiso 0.349(14) 1 d PR A 2 H9D H 0.3487 0.4749 -0.0901 0.071 Uiso 0.349(14) 1 d PR A 2 C10 C 0.37387(15) 0.3488(2) -0.03730(16) 0.0580(8) Uani 1 1 d . A . H10A H 0.4174 0.3337 -0.0152 0.070 Uiso 1 1 calc R . . H10B H 0.3602 0.3091 -0.0724 0.070 Uiso 1 1 calc R . . C11 C 0.37022(9) 0.11197(16) 0.03158(9) 0.0275(4) Uani 1 1 d . . . H11 H 0.3529 0.0444 0.0355 0.033 Uiso 1 1 calc R . . C12 C 0.41727(10) 0.0899(2) 0.00550(11) 0.0391(5) Uani 1 1 d . . . H12A H 0.4054 0.0287 -0.0186 0.047 Uiso 1 1 calc R . . H12B H 0.4206 0.1485 -0.0170 0.047 Uiso 1 1 calc R . . C13 C 0.47788(12) 0.0720(3) 0.05577(13) 0.0589(8) Uani 1 1 d . . . H13A H 0.4948 0.0042 0.0530 0.071 Uiso 1 1 calc R . . H13B H 0.5081 0.1247 0.0569 0.071 Uiso 1 1 calc R . . C14 C 0.46404(11) 0.0780(2) 0.10807(11) 0.0476(6) Uani 1 1 d . . . H14A H 0.4544 0.0098 0.1187 0.057 Uiso 1 1 calc R . . H14B H 0.4990 0.1070 0.1397 0.057 Uiso 1 1 calc R . . C15 C 0.40882(10) 0.14814(18) 0.09115(10) 0.0358(5) Uani 1 1 d . . . H15A H 0.4208 0.2205 0.0916 0.043 Uiso 1 1 calc R . . H15B H 0.3867 0.1394 0.1160 0.043 Uiso 1 1 calc R . . C16 C 0.10943(10) 0.13553(19) 0.05119(9) 0.0338(5) Uani 1 1 d . . . H16A H 0.0681 0.1461 0.0506 0.041 Uiso 1 1 calc R . . H16B H 0.1221 0.0645 0.0630 0.041 Uiso 1 1 calc R . . C17 C 0.15426(10) 0.21030(19) 0.09154(9) 0.0325(5) Uani 1 1 d . . . H17A H 0.1626 0.1899 0.1304 0.039 Uiso 1 1 calc R . . H17B H 0.1363 0.2795 0.0855 0.039 Uiso 1 1 calc R . . C21 C 0.27324(9) 0.11757(16) 0.12969(8) 0.0255(4) Uani 1 1 d . . . C22 C 0.28669(10) 0.02630(16) 0.10916(9) 0.0307(4) Uani 1 1 d . . . H22 H 0.2707 0.0140 0.0701 0.037 Uiso 1 1 calc R . . C23 C 0.32334(11) -0.04628(19) 0.14583(10) 0.0388(5) Uani 1 1 d . . . H23 H 0.3327 -0.1079 0.1317 0.047 Uiso 1 1 calc R . . C24 C 0.34619(11) -0.0294(2) 0.20263(10) 0.0408(6) Uani 1 1 d . . . H24 H 0.3715 -0.0791 0.2275 0.049 Uiso 1 1 calc R . . C25 C 0.33240(11) 0.0595(2) 0.22335(9) 0.0384(5) Uani 1 1 d . . . H25 H 0.3482 0.0709 0.2625 0.046 Uiso 1 1 calc R . . C26 C 0.29561(10) 0.13226(18) 0.18728(9) 0.0319(4) Uani 1 1 d . . . H26 H 0.2855 0.1927 0.2019 0.038 Uiso 1 1 calc R . . C31 C 0.25839(10) 0.33639(16) 0.10692(8) 0.0285(4) Uani 1 1 d . . . C32 C 0.31893(10) 0.35170(18) 0.14304(10) 0.0331(5) Uani 1 1 d . . . H32 H 0.3453 0.2949 0.1569 0.040 Uiso 1 1 calc R . . C33 C 0.34088(12) 0.4498(2) 0.15890(11) 0.0418(6) Uani 1 1 d . . . H33 H 0.3821 0.4595 0.1837 0.050 Uiso 1 1 calc R . . C34 C 0.30350(13) 0.5330(2) 0.13912(12) 0.0480(6) Uani 1 1 d . . . H34 H 0.3188 0.5997 0.1503 0.058 Uiso 1 1 calc R . . C35 C 0.24307(14) 0.5190(2) 0.10265(12) 0.0533(7) Uani 1 1 d . . . H35 H 0.2170 0.5762 0.0888 0.064 Uiso 1 1 calc R . . C36 C 0.22133(12) 0.42181(19) 0.08677(10) 0.0430(6) Uani 1 1 d . . . H36 H 0.1802 0.4127 0.0615 0.052 Uiso 1 1 calc R . . C41 C 0.06836(10) 0.27932(18) -0.03959(9) 0.0348(5) Uani 1 1 d . . . C42 C 0.09720(12) 0.3600(2) -0.05424(11) 0.0428(6) Uani 1 1 d . . . H42 H 0.1366 0.3508 -0.0544 0.051 Uiso 1 1 calc R . . C43 C 0.06813(14) 0.4543(2) -0.06864(13) 0.0576(8) Uani 1 1 d . . . H43 H 0.0879 0.5091 -0.0786 0.069 Uiso 1 1 calc R . . C44 C 0.01090(14) 0.4684(2) -0.06849(15) 0.0638(9) Uani 1 1 d . . . H44 H -0.0087 0.5328 -0.0783 0.077 Uiso 1 1 calc R . . C45 C -0.01789(13) 0.3889(2) -0.05406(14) 0.0593(8) Uani 1 1 d . . . H45 H -0.0573 0.3987 -0.0540 0.071 Uiso 1 1 calc R . . C46 C 0.01047(11) 0.2948(2) -0.03969(12) 0.0451(6) Uani 1 1 d . . . H46 H -0.0097 0.2404 -0.0298 0.054 Uiso 1 1 calc R . . C51 C 0.05867(9) 0.06255(18) -0.06311(9) 0.0306(4) Uani 1 1 d . . . C52 C 0.01626(11) 0.0853(2) -0.11659(10) 0.0430(6) Uani 1 1 d . . . H52 H 0.0107 0.1538 -0.1294 0.052 Uiso 1 1 calc R . . C53 C -0.01774(12) 0.0077(2) -0.15103(11) 0.0505(7) Uani 1 1 d . . . H53 H -0.0467 0.0237 -0.1873 0.061 Uiso 1 1 calc R . . C54 C -0.00990(11) -0.0920(2) -0.13320(11) 0.0441(6) Uani 1 1 d . . . H54 H -0.0334 -0.1445 -0.1571 0.053 Uiso 1 1 calc R . . C55 C 0.03201(11) -0.1155(2) -0.08074(11) 0.0407(5) Uani 1 1 d . . . H55 H 0.0375 -0.1843 -0.0683 0.049 Uiso 1 1 calc R . . C56 C 0.06640(10) -0.03861(19) -0.04585(10) 0.0361(5) Uani 1 1 d . . . H56 H 0.0955 -0.0554 -0.0098 0.043 Uiso 1 1 calc R . . C61 C 0.62284(8) 0.25960(14) 0.18192(8) 0.0215(4) Uani 1 1 d . . . C62 C 0.59904(9) 0.21583(15) 0.21840(8) 0.0246(4) Uani 1 1 d . . . H62 H 0.6198 0.1598 0.2409 0.029 Uiso 1 1 calc R . . C63 C 0.54612(9) 0.25206(16) 0.22251(8) 0.0280(4) Uani 1 1 d . B . C64 C 0.51473(9) 0.33435(16) 0.19106(9) 0.0293(4) Uani 1 1 d . . . H64 H 0.4785 0.3587 0.1938 0.035 Uiso 1 1 calc R . . C65 C 0.53768(9) 0.38017(16) 0.15547(9) 0.0276(4) Uani 1 1 d . . . C66 C 0.59048(9) 0.34308(15) 0.15107(8) 0.0249(4) Uani 1 1 d . . . H66 H 0.6050 0.3758 0.1261 0.030 Uiso 1 1 calc R . . C67 C 0.52286(12) 0.2010(2) 0.26170(11) 0.0439(6) Uani 1 1 d . . . C68 C 0.50636(11) 0.47090(19) 0.12132(11) 0.0377(5) Uani 1 1 d . . . C71 C 0.69086(9) 0.23246(14) 0.11913(8) 0.0225(4) Uani 1 1 d . . . C72 C 0.63938(9) 0.22851(15) 0.06882(8) 0.0274(4) Uani 1 1 d . . . H72 H 0.6001 0.2233 0.0700 0.033 Uiso 1 1 calc R . . C73 C 0.64404(11) 0.23196(17) 0.01723(9) 0.0333(5) Uani 1 1 d . B . C74 C 0.69979(12) 0.23795(18) 0.01352(10) 0.0387(5) Uani 1 1 d . . . H74 H 0.7028 0.2403 -0.0218 0.046 Uiso 1 1 calc R . . C75 C 0.75160(11) 0.24050(18) 0.06236(10) 0.0345(5) Uani 1 1 d . B . C76 C 0.74703(9) 0.23767(15) 0.11395(8) 0.0267(4) Uani 1 1 d . . . H76 H 0.7833 0.2393 0.1468 0.032 Uiso 1 1 calc R . . C77 C 0.58716(14) 0.2324(2) -0.03535(10) 0.0488(7) Uani 1 1 d . . . C78 C 0.81283(15) 0.2499(3) 0.05959(14) 0.0593(8) Uani 1 1 d . . . C81 C 0.73730(8) 0.29938(14) 0.22595(8) 0.0207(3) Uani 1 1 d . . . C82 C 0.75402(9) 0.39383(15) 0.21116(8) 0.0236(4) Uani 1 1 d . . . H82 H 0.7392 0.4121 0.1728 0.028 Uiso 1 1 calc R . . C83 C 0.79152(9) 0.46152(15) 0.25052(9) 0.0264(4) Uani 1 1 d . . . C84 C 0.81539(10) 0.43771(16) 0.30662(9) 0.0311(4) Uani 1 1 d . . . H84 H 0.8420 0.4834 0.3335 0.037 Uiso 1 1 calc R . . C85 C 0.79922(10) 0.34469(16) 0.32246(8) 0.0299(4) Uani 1 1 d . B . C86 C 0.76065(9) 0.27830(15) 0.28299(8) 0.0248(4) Uani 1 1 d . . . H86 H 0.7497 0.2160 0.2952 0.030 Uiso 1 1 calc R . . C87 C 0.80548(11) 0.56202(17) 0.23108(10) 0.0351(5) Uani 1 1 d . . . C88 C 0.82464(15) 0.3127(2) 0.38245(11) 0.0519(8) Uani 1 1 d . . . C91 C 0.70211(8) 0.10326(14) 0.19871(8) 0.0216(4) Uani 1 1 d . . . C92 C 0.76088(9) 0.06669(15) 0.23005(8) 0.0231(4) Uani 1 1 d . . . H92 H 0.7941 0.1132 0.2415 0.028 Uiso 1 1 calc R . . C93 C 0.77225(9) -0.03559(15) 0.24497(8) 0.0249(4) Uani 1 1 d . B . C94 C 0.72549(10) -0.10629(15) 0.22869(8) 0.0273(4) Uani 1 1 d . . . H94 H 0.7331 -0.1758 0.2394 0.033 Uiso 1 1 calc R . . C95 C 0.66720(10) -0.07285(15) 0.19629(8) 0.0266(4) Uani 1 1 d . B . C96 C 0.65590(9) 0.02948(15) 0.18145(8) 0.0237(4) Uani 1 1 d . . . H96 H 0.6155 0.0499 0.1589 0.028 Uiso 1 1 calc R . . C97 C 0.83639(11) -0.06688(18) 0.27840(10) 0.0366(5) Uani 1 1 d . . . C98 C 0.61475(11) -0.14593(18) 0.17862(10) 0.0361(5) Uani 1 1 d . . . B1 B 0.68795(9) 0.22296(16) 0.18062(9) 0.0205(4) Uani 1 1 d . . . F61 F 0.5349(7) 0.2663(15) 0.3075(8) 0.069(3) Uani 0.337(8) 1 d P B 1 F62 F 0.5418(4) 0.1095(6) 0.2746(4) 0.122(4) Uani 0.663(8) 1 d P B 1 F63 F 0.4621(3) 0.2013(6) 0.2418(3) 0.0590(16) Uani 0.663(8) 1 d P B 1 F61B F 0.5489(5) 0.2271(9) 0.3120(4) 0.131(4) Uani 0.663(8) 1 d P B 2 F62B F 0.5259(6) 0.0975(8) 0.2578(6) 0.052(2) Uani 0.337(8) 1 d P B 2 F63B F 0.4674(7) 0.2149(13) 0.2536(8) 0.100(6) Uani 0.337(8) 1 d P B 2 F64 F 0.44969(7) 0.48228(15) 0.11750(8) 0.0692(6) Uani 1 1 d . . . F65 F 0.53523(9) 0.55684(13) 0.14202(9) 0.0846(7) Uani 1 1 d . . . F66 F 0.50311(9) 0.46612(15) 0.06955(7) 0.0701(6) Uani 1 1 d . . . F71 F 0.5389(2) 0.1976(8) -0.02834(17) 0.092(2) Uani 0.663(8) 1 d P B 1 F72 F 0.5766(4) 0.3188(3) -0.0591(3) 0.115(4) Uani 0.663(8) 1 d P B 1 F73 F 0.5928(2) 0.1682(5) -0.07324(18) 0.0724(16) Uani 0.663(8) 1 d P B 1 F71B F 0.5890(8) 0.2949(18) -0.0717(6) 0.160(10) Uani 0.337(8) 1 d P B 2 F72B F 0.5420(6) 0.280(2) -0.0304(4) 0.126(6) Uani 0.337(8) 1 d P B 2 F73B F 0.5710(13) 0.1537(8) -0.0567(11) 0.255(14) Uani 0.337(8) 1 d P B 2 F74 F 0.8198(4) 0.2059(8) 0.0182(3) 0.099(3) Uani 0.663(8) 1 d P B 1 F75 F 0.8572(3) 0.2022(5) 0.1041(3) 0.0683(16) Uani 0.663(8) 1 d P B 1 F76 F 0.8373(5) 0.3448(8) 0.0749(6) 0.085(3) Uani 0.337(8) 1 d P B 1 F74B F 0.8131(8) 0.1722(11) 0.0219(7) 0.071(4) Uani 0.337(8) 1 d P B 2 F75B F 0.8579(7) 0.2558(13) 0.1033(6) 0.086(5) Uani 0.337(8) 1 d P B 2 F76B F 0.8172(3) 0.3370(5) 0.0358(4) 0.128(3) Uani 0.663(8) 1 d P B 2 F81 F 0.75610(7) 0.61908(11) 0.20664(7) 0.0537(4) Uani 1 1 d . . . F82 F 0.83022(9) 0.55256(13) 0.19361(8) 0.0663(5) Uani 1 1 d . . . F83 F 0.84429(9) 0.61868(12) 0.27268(7) 0.0690(6) Uani 1 1 d . . . F84A F 0.8442(4) 0.3891(3) 0.41775(12) 0.089(2) Uani 0.663(8) 1 d P B 1 F85A F 0.8622(5) 0.2397(7) 0.3939(5) 0.086(3) Uani 0.663(8) 1 d P B 1 F86A F 0.7774(3) 0.2756(3) 0.39730(19) 0.0542(11) Uani 0.663(8) 1 d P B 1 F84B F 0.8833(4) 0.3667(6) 0.4104(3) 0.076(3) Uani 0.337(8) 1 d P B 2 F85B F 0.7963(7) 0.3196(17) 0.4082(5) 0.147(8) Uani 0.337(8) 1 d P B 2 F86B F 0.8535(11) 0.2203(13) 0.3885(9) 0.061(3) Uani 0.337(8) 1 d P B 2 F92 F 0.86222(8) -0.01420(15) 0.32528(8) 0.0739(6) Uani 1 1 d . B . F91 F 0.8704(6) -0.0585(8) 0.2486(5) 0.070(2) Uani 0.663(8) 1 d P B 1 F93 F 0.8443(6) -0.1664(8) 0.2894(6) 0.056(2) Uani 0.663(8) 1 d P B 1 F91B F 0.8761(10) -0.0399(14) 0.2572(10) 0.067(6) Uani 0.337(8) 1 d P B 2 F93B F 0.8387(11) -0.1587(17) 0.2997(11) 0.065(6) Uani 0.337(8) 1 d P B 2 F94 F 0.5832(3) -0.1471(6) 0.1234(2) 0.0621(17) Uani 0.663(8) 1 d P B 1 F95 F 0.5700(2) -0.1146(3) 0.1966(2) 0.0637(12) Uani 0.663(8) 1 d P B 1 F96 F 0.6272(2) -0.2385(3) 0.1957(2) 0.0640(15) Uani 0.663(8) 1 d P B 1 F94B F 0.5950(5) -0.1588(10) 0.2154(4) 0.085(4) Uani 0.337(8) 1 d P B 2 F95B F 0.5766(7) -0.1306(12) 0.1306(6) 0.090(5) Uani 0.337(8) 1 d P B 2 F96B F 0.6389(4) -0.2423(7) 0.1739(5) 0.065(2) Uani 0.337(8) 1 d P B 2 C101 C 1.0671(3) 0.8225(4) 0.2741(2) 0.0997(16) Uani 1 1 d . . . H101 H 1.0959 0.8715 0.2961 0.120 Uiso 1 1 calc R . . C102 C 1.07986(19) 0.7499(5) 0.2412(2) 0.0997(16) Uani 1 1 d . . . H102 H 1.1190 0.7494 0.2396 0.120 Uiso 1 1 calc R . . C103 C 1.0360(3) 0.6766(4) 0.20981(19) 0.0993(16) Uani 1 1 d . . . H103 H 1.0456 0.6271 0.1879 0.119 Uiso 1 1 calc R . . C105 C 1.0089(3) 0.8157(3) 0.2715(2) 0.0890(13) Uani 1 1 d . . . C106 C 0.9668(2) 0.7499(3) 0.24301(18) 0.0793(11) Uani 1 1 d . . . H106 H 0.9275 0.7523 0.2443 0.095 Uiso 1 1 calc R . . C107 C 0.9797(2) 0.6791(3) 0.21199(16) 0.0804(12) Uani 1 1 d . . . H107 H 0.9496 0.6307 0.1915 0.096 Uiso 1 1 calc R . . F110 F 1.0080(3) 0.8766(5) 0.3128(3) 0.264(3) Uani 1 1 d . . . H3 H 0.1692(11) 0.0151(19) -0.0787(10) 0.033(6) Uiso 1 1 d . . . H4 H 0.1355(13) 0.184(2) -0.1196(11) 0.043(7) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02164(7) 0.02648(8) 0.01870(7) 0.00074(6) 0.00725(5) -0.00028(6) P1 0.0252(2) 0.0222(2) 0.0263(2) 0.00055(19) 0.0120(2) -0.00108(19) P2 0.0242(2) 0.0261(2) 0.0206(2) -0.00072(19) 0.00808(19) 0.00087(19) P3 0.0216(2) 0.0360(3) 0.0239(2) 0.0006(2) 0.00708(19) -0.0010(2) C1 0.0369(11) 0.0355(11) 0.0273(10) -0.0022(9) 0.0180(9) -0.0019(9) C2 0.0371(11) 0.0308(11) 0.0287(10) -0.0080(8) 0.0147(9) -0.0025(9) C3 0.0340(11) 0.0361(12) 0.0252(10) -0.0082(9) 0.0097(9) -0.0091(9) C4 0.0328(11) 0.0476(14) 0.0178(9) 0.0000(9) 0.0068(8) 0.0021(10) C5 0.0451(13) 0.0449(13) 0.0240(10) 0.0044(9) 0.0149(9) 0.0010(11) C6 0.0360(11) 0.0225(10) 0.0418(12) 0.0026(9) 0.0156(9) -0.0028(9) C7 0.0504(14) 0.0268(12) 0.0589(16) -0.0006(11) 0.0256(13) 0.0019(10) C8 0.066(3) 0.029(2) 0.047(3) 0.011(2) 0.012(3) -0.004(2) C8B 0.066(6) 0.022(4) 0.056(7) -0.003(4) 0.016(5) -0.005(3) C9 0.074(2) 0.0376(15) 0.080(2) 0.0099(14) 0.0440(18) -0.0130(14) C10 0.0639(18) 0.0324(13) 0.101(3) 0.0044(14) 0.0577(19) -0.0083(12) C11 0.0249(9) 0.0244(10) 0.0331(10) -0.0011(8) 0.0111(8) -0.0001(8) C12 0.0342(11) 0.0419(13) 0.0467(14) -0.0003(11) 0.0217(10) 0.0069(10) C13 0.0284(12) 0.081(2) 0.0677(19) 0.0008(17) 0.0195(13) 0.0107(13) C14 0.0336(12) 0.0492(15) 0.0469(15) -0.0108(12) 0.0016(11) 0.0058(11) C15 0.0284(10) 0.0362(12) 0.0376(12) -0.0071(9) 0.0073(9) 0.0003(9) C16 0.0283(10) 0.0465(13) 0.0296(11) 0.0001(9) 0.0146(9) -0.0029(9) C17 0.0296(10) 0.0423(12) 0.0280(10) -0.0015(9) 0.0140(9) 0.0024(9) C21 0.0257(9) 0.0277(10) 0.0228(9) 0.0029(8) 0.0091(7) -0.0009(8) C22 0.0357(11) 0.0288(11) 0.0277(10) 0.0024(8) 0.0127(9) 0.0014(9) C23 0.0437(13) 0.0301(11) 0.0443(13) 0.0065(10) 0.0189(11) 0.0068(10) C24 0.0355(12) 0.0426(14) 0.0407(13) 0.0157(11) 0.0111(10) 0.0066(10) C25 0.0375(12) 0.0474(14) 0.0238(10) 0.0071(10) 0.0051(9) -0.0012(10) C26 0.0340(11) 0.0359(11) 0.0244(10) 0.0013(9) 0.0102(8) 0.0007(9) C31 0.0363(11) 0.0271(10) 0.0238(9) -0.0029(8) 0.0135(8) 0.0011(9) C32 0.0323(11) 0.0332(11) 0.0354(11) -0.0052(9) 0.0150(9) -0.0019(9) C33 0.0404(13) 0.0403(13) 0.0486(14) -0.0119(11) 0.0218(11) -0.0091(11) C34 0.0614(17) 0.0322(13) 0.0564(16) -0.0154(12) 0.0296(14) -0.0102(12) C35 0.0672(18) 0.0291(13) 0.0571(17) -0.0049(12) 0.0174(14) 0.0092(12) C36 0.0451(13) 0.0354(13) 0.0393(13) -0.0066(10) 0.0064(11) 0.0077(11) C41 0.0265(10) 0.0396(13) 0.0306(11) -0.0048(9) 0.0029(8) 0.0022(9) C42 0.0359(12) 0.0410(13) 0.0433(14) 0.0023(11) 0.0066(10) 0.0006(10) C43 0.0555(17) 0.0395(15) 0.0633(19) 0.0010(13) 0.0075(14) -0.0005(13) C44 0.0506(17) 0.0402(16) 0.077(2) -0.0112(15) 0.0000(15) 0.0131(13) C45 0.0346(13) 0.0537(18) 0.077(2) -0.0201(16) 0.0083(13) 0.0087(13) C46 0.0288(11) 0.0475(14) 0.0536(15) -0.0092(12) 0.0102(11) 0.0029(10) C51 0.0227(9) 0.0403(12) 0.0279(10) -0.0002(9) 0.0087(8) -0.0029(8) C52 0.0411(13) 0.0439(14) 0.0329(12) 0.0023(10) 0.0026(10) -0.0035(11) C53 0.0456(14) 0.0569(17) 0.0349(13) -0.0043(12) 0.0005(11) -0.0052(13) C54 0.0378(13) 0.0494(15) 0.0431(14) -0.0118(12) 0.0138(11) -0.0100(11) C55 0.0353(12) 0.0384(13) 0.0500(14) -0.0024(11) 0.0183(11) -0.0024(10) C56 0.0281(10) 0.0437(13) 0.0336(11) 0.0003(10) 0.0089(9) -0.0009(9) C61 0.0208(8) 0.0208(9) 0.0211(9) -0.0030(7) 0.0063(7) -0.0016(7) C62 0.0247(9) 0.0259(10) 0.0224(9) -0.0002(7) 0.0084(7) -0.0003(8) C63 0.0294(10) 0.0313(11) 0.0263(10) -0.0028(8) 0.0141(8) -0.0008(8) C64 0.0245(9) 0.0325(11) 0.0317(10) -0.0036(9) 0.0120(8) 0.0039(8) C65 0.0241(9) 0.0254(10) 0.0298(10) -0.0009(8) 0.0069(8) 0.0026(8) C66 0.0238(9) 0.0233(9) 0.0266(9) -0.0005(7) 0.0088(7) -0.0009(7) C67 0.0441(13) 0.0543(16) 0.0425(14) 0.0092(12) 0.0267(11) 0.0098(12) C68 0.0335(11) 0.0359(12) 0.0433(13) 0.0072(10) 0.0145(10) 0.0107(10) C71 0.0276(9) 0.0180(8) 0.0214(9) 0.0000(7) 0.0089(7) 0.0006(7) C72 0.0289(10) 0.0250(10) 0.0255(10) -0.0006(8) 0.0075(8) -0.0011(8) C73 0.0444(12) 0.0296(11) 0.0213(10) 0.0007(8) 0.0080(9) 0.0002(9) C74 0.0581(15) 0.0357(12) 0.0277(11) 0.0020(9) 0.0227(11) 0.0022(11) C75 0.0421(12) 0.0348(12) 0.0338(11) 0.0008(9) 0.0226(10) 0.0030(10) C76 0.0299(10) 0.0258(10) 0.0252(9) -0.0003(8) 0.0116(8) 0.0028(8) C77 0.0614(18) 0.0500(16) 0.0228(11) 0.0002(11) 0.0034(11) 0.0013(14) C78 0.0571(18) 0.081(2) 0.0581(18) -0.0007(17) 0.0426(16) -0.0008(17) C81 0.0196(8) 0.0203(8) 0.0216(8) -0.0001(7) 0.0075(7) 0.0015(7) C82 0.0239(9) 0.0221(9) 0.0237(9) 0.0018(7) 0.0080(7) 0.0020(7) C83 0.0265(9) 0.0195(9) 0.0312(10) -0.0013(8) 0.0093(8) -0.0007(7) C84 0.0308(10) 0.0253(10) 0.0286(10) -0.0058(8) 0.0022(8) -0.0019(8) C85 0.0363(11) 0.0257(10) 0.0198(9) -0.0006(7) 0.0023(8) 0.0031(8) C86 0.0299(10) 0.0197(9) 0.0235(9) -0.0003(7) 0.0091(8) 0.0005(7) C87 0.0397(12) 0.0250(10) 0.0404(12) -0.0022(9) 0.0156(10) -0.0075(9) C88 0.076(2) 0.0331(13) 0.0257(12) -0.0026(10) -0.0029(13) -0.0039(13) C91 0.0252(9) 0.0216(9) 0.0193(8) -0.0012(7) 0.0101(7) 0.0002(7) C92 0.0249(9) 0.0212(9) 0.0238(9) 0.0004(7) 0.0102(7) 0.0004(7) C93 0.0287(9) 0.0222(9) 0.0239(9) 0.0022(7) 0.0104(8) 0.0038(8) C94 0.0364(11) 0.0208(9) 0.0269(10) 0.0024(8) 0.0146(8) 0.0002(8) C95 0.0347(10) 0.0225(9) 0.0253(9) -0.0010(8) 0.0146(8) -0.0058(8) C96 0.0265(9) 0.0236(9) 0.0212(9) -0.0005(7) 0.0095(7) -0.0018(7) C97 0.0358(12) 0.0300(11) 0.0412(13) 0.0044(10) 0.0119(10) 0.0063(9) C98 0.0422(13) 0.0294(11) 0.0360(12) 0.0003(9) 0.0145(10) -0.0105(9) B1 0.0219(9) 0.0193(10) 0.0197(9) 0.0008(7) 0.0076(8) -0.0004(8) F61 0.066(4) 0.116(9) 0.036(4) -0.016(5) 0.034(3) -0.021(5) F62 0.137(6) 0.116(6) 0.187(9) 0.115(5) 0.144(6) 0.093(4) F63 0.041(2) 0.084(3) 0.059(2) 0.0094(19) 0.0288(17) -0.015(2) F61B 0.177(9) 0.189(12) 0.037(3) -0.021(5) 0.052(5) -0.101(7) F62B 0.077(5) 0.029(3) 0.070(4) 0.008(3) 0.052(4) -0.005(4) F63B 0.105(10) 0.086(8) 0.169(15) 0.066(9) 0.117(11) 0.061(7) F64 0.0438(9) 0.0788(13) 0.0935(14) 0.0432(11) 0.0361(9) 0.0354(9) F65 0.0793(13) 0.0305(9) 0.1067(16) 0.0126(10) -0.0038(12) 0.0036(9) F66 0.0856(13) 0.0809(13) 0.0487(10) 0.0302(9) 0.0316(9) 0.0490(11) F71 0.0425(19) 0.186(6) 0.0309(16) 0.003(3) -0.0023(13) -0.027(3) F72 0.138(6) 0.0358(19) 0.081(4) 0.009(2) -0.054(4) 0.008(2) F73 0.073(2) 0.104(5) 0.0314(15) -0.033(2) 0.0112(16) -0.006(2) F71B 0.114(8) 0.28(3) 0.052(6) 0.100(10) -0.002(5) -0.027(12) F72B 0.058(6) 0.246(18) 0.041(4) -0.009(8) -0.017(4) 0.040(9) F73B 0.27(2) 0.031(4) 0.205(17) -0.031(8) -0.183(14) 0.006(9) F74 0.059(2) 0.206(10) 0.044(2) -0.015(4) 0.035(2) 0.008(5) F75 0.038(2) 0.116(4) 0.057(2) -0.007(3) 0.0251(17) 0.007(3) F76 0.062(5) 0.066(5) 0.144(9) 0.011(6) 0.059(6) -0.027(4) F74B 0.085(8) 0.077(5) 0.082(6) 0.008(4) 0.065(5) 0.033(5) F75B 0.042(4) 0.180(16) 0.042(4) -0.032(9) 0.023(3) -0.023(9) F76B 0.101(5) 0.115(5) 0.220(8) 0.058(6) 0.119(5) 0.005(3) F81 0.0569(9) 0.0352(8) 0.0703(11) 0.0236(8) 0.0262(8) 0.0070(7) F82 0.0951(13) 0.0409(9) 0.0954(14) 0.0000(9) 0.0725(12) -0.0133(9) F83 0.0880(13) 0.0369(9) 0.0568(10) -0.0010(8) 0.0011(9) -0.0331(9) F84A 0.161(5) 0.051(2) 0.0229(13) -0.0072(12) 0.001(2) -0.054(3) F85A 0.071(4) 0.106(7) 0.062(4) 0.041(5) 0.004(3) 0.044(5) F86A 0.090(3) 0.0458(17) 0.0267(18) 0.0088(11) 0.0228(17) -0.0018(15) F84B 0.081(5) 0.070(5) 0.036(3) 0.007(3) -0.022(3) -0.017(4) F85B 0.124(12) 0.29(2) 0.032(5) 0.043(10) 0.040(7) 0.129(13) F86B 0.085(8) 0.037(3) 0.037(4) 0.013(3) -0.002(4) 0.002(4) F92 0.0504(10) 0.0738(13) 0.0623(11) -0.0192(9) -0.0162(8) 0.0207(9) F91 0.039(3) 0.107(6) 0.069(3) 0.018(3) 0.027(2) 0.025(4) F93 0.043(3) 0.0277(18) 0.089(5) 0.012(2) 0.017(2) 0.0111(18) F91B 0.029(4) 0.055(5) 0.119(15) 0.050(7) 0.032(7) 0.008(4) F93B 0.048(6) 0.043(7) 0.088(10) 0.044(8) 0.011(6) 0.023(4) F94 0.062(3) 0.084(4) 0.0341(18) -0.009(2) 0.0121(19) -0.045(3) F95 0.053(2) 0.058(2) 0.101(4) -0.022(2) 0.053(2) -0.0238(16) F96 0.044(2) 0.0307(16) 0.096(4) 0.024(2) 0.0042(18) -0.0117(14) F94B 0.090(7) 0.112(9) 0.079(6) -0.036(5) 0.063(6) -0.069(6) F95B 0.061(6) 0.042(4) 0.096(10) 0.031(6) -0.046(6) -0.022(4) F96B 0.064(4) 0.023(3) 0.109(7) -0.008(4) 0.035(4) -0.020(3) C101 0.118(4) 0.107(4) 0.089(3) 0.051(3) 0.056(3) 0.046(3) C102 0.056(2) 0.143(5) 0.096(3) 0.059(3) 0.024(2) 0.034(3) C103 0.126(4) 0.095(3) 0.072(3) 0.009(2) 0.034(3) 0.062(3) C105 0.138(4) 0.066(3) 0.086(3) -0.016(2) 0.068(3) -0.005(3) C106 0.088(3) 0.084(3) 0.082(3) 0.016(2) 0.051(2) 0.008(2) C107 0.093(3) 0.071(3) 0.062(2) 0.0155(19) 0.013(2) 0.001(2) F110 0.272(6) 0.260(6) 0.215(5) -0.063(5) 0.048(5) 0.078(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 C4 2.241(2) . ? Rh1 C3 2.242(2) . ? Rh1 P3 2.2709(5) . ? Rh1 P2 2.2818(5) . ? Rh1 P1 2.3284(5) . ? P1 C6 1.842(2) . ? P1 C11 1.846(2) . ? P1 C1 1.847(2) . ? P2 C21 1.816(2) . ? P2 C31 1.827(2) . ? P2 C17 1.855(2) . ? P3 C51 1.819(2) . ? P3 C41 1.824(2) . ? P3 C16 1.840(2) . ? C1 C5 1.538(3) . ? C1 C2 1.541(3) . ? C1 H1 1.0000 . ? C2 C3 1.515(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.372(3) . ? C3 H3 0.92(3) . ? C4 C5 1.503(3) . ? C4 H4 0.98(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C10 1.543(3) . ? C6 C7 1.543(3) . ? C6 H6 1.0000 . ? C7 C8 1.490(5) . ? C7 C8B 1.498(9) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 H7C 0.9900 . ? C7 H7D 0.9900 . ? C8 C9 1.471(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8B C9 1.496(10) . ? C8B H8C 0.9900 . ? C8B H8D 0.9900 . ? C9 C10 1.529(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 H9C 0.9900 . ? C9 H9D 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C15 1.537(3) . ? C11 C12 1.550(3) . ? C11 H11 1.0000 . ? C12 C13 1.541(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.525(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.523(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.526(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C21 C26 1.395(3) . ? C21 C22 1.399(3) . ? C22 C23 1.389(3) . ? C22 H22 0.9500 . ? C23 C24 1.380(4) . ? C23 H23 0.9500 . ? C24 C25 1.378(4) . ? C24 H24 0.9500 . ? C25 C26 1.385(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C32 1.395(3) . ? C31 C36 1.396(3) . ? C32 C33 1.389(3) . ? C32 H32 0.9500 . ? C33 C34 1.375(4) . ? C33 H33 0.9500 . ? C34 C35 1.392(4) . ? C34 H34 0.9500 . ? C35 C36 1.378(4) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C46 1.394(3) . ? C41 C42 1.395(4) . ? C42 C43 1.395(4) . ? C42 H42 0.9500 . ? C43 C44 1.378(5) . ? C43 H43 0.9500 . ? C44 C45 1.379(5) . ? C44 H44 0.9500 . ? C45 C46 1.387(4) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C51 C56 1.390(3) . ? C51 C52 1.396(3) . ? C52 C53 1.389(4) . ? C52 H52 0.9500 . ? C53 C54 1.377(4) . ? C53 H53 0.9500 . ? C54 C55 1.375(4) . ? C54 H54 0.9500 . ? C55 C56 1.390(3) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C61 C66 1.398(3) . ? C61 C62 1.406(3) . ? C61 B1 1.638(3) . ? C62 C63 1.391(3) . ? C62 H62 0.9500 . ? C63 C64 1.384(3) . ? C63 C67 1.497(3) . ? C64 C65 1.385(3) . ? C64 H64 0.9500 . ? C65 C66 1.395(3) . ? C65 C68 1.498(3) . ? C66 H66 0.9500 . ? C67 F61B 1.257(11) . ? C67 F63B 1.267(14) . ? C67 F62 1.280(8) . ? C67 F63 1.334(7) . ? C67 F62B 1.366(11) . ? C67 F61 1.405(19) . ? C68 F65 1.321(3) . ? C68 F66 1.322(3) . ? C68 F64 1.324(3) . ? C71 C76 1.399(3) . ? C71 C72 1.403(3) . ? C71 B1 1.635(3) . ? C72 C73 1.392(3) . ? C72 H72 0.9500 . ? C73 C74 1.372(3) . ? C73 C77 1.503(3) . ? C74 C75 1.384(3) . ? C74 H74 0.9500 . ? C75 C76 1.391(3) . ? C75 C78 1.495(4) . ? C76 H76 0.9500 . ? C77 F73B 1.164(9) . ? C77 F71B 1.267(12) . ? C77 F72 1.269(6) . ? C77 F72B 1.292(11) . ? C77 F71 1.315(6) . ? C77 F73 1.343(5) . ? C78 F75B 1.225(14) . ? C78 F74 1.291(8) . ? C78 F76B 1.323(7) . ? C78 F76 1.368(10) . ? C78 F75 1.375(9) . ? C78 F74B 1.417(16) . ? C81 C86 1.395(3) . ? C81 C82 1.401(3) . ? C81 B1 1.642(3) . ? C82 C83 1.386(3) . ? C82 H82 0.9500 . ? C83 C84 1.380(3) . ? C83 C87 1.496(3) . ? C84 C85 1.390(3) . ? C84 H84 0.9500 . ? C85 C86 1.386(3) . ? C85 C88 1.498(3) . ? C86 H86 0.9500 . ? C87 F81 1.328(3) . ? C87 F82 1.329(3) . ? C87 F83 1.341(3) . ? C88 F85B 1.128(11) . ? C88 F85A 1.265(11) . ? C88 F84A 1.316(4) . ? C88 F86B 1.37(2) . ? C88 F86A 1.413(7) . ? C88 F84B 1.480(8) . ? C91 C92 1.401(3) . ? C91 C96 1.402(3) . ? C91 B1 1.636(3) . ? C92 C93 1.394(3) . ? C92 H92 0.9500 . ? C93 C94 1.383(3) . ? C93 C97 1.491(3) . ? C94 C95 1.384(3) . ? C94 H94 0.9500 . ? C95 C96 1.394(3) . ? C95 C98 1.498(3) . ? C96 H96 0.9500 . ? C97 F91B 1.318(19) . ? C97 F93B 1.32(2) . ? C97 F92 1.326(3) . ? C97 F91 1.328(11) . ? C97 F93 1.335(11) . ? C98 F94B 1.235(8) . ? C98 F95B 1.241(12) . ? C98 F96 1.288(5) . ? C98 F94 1.337(7) . ? C98 F95 1.386(5) . ? C98 F96B 1.414(9) . ? C101 C105 1.365(7) . ? C101 C102 1.393(7) . ? C101 H101 0.9500 . ? C102 C103 1.420(7) . ? C102 H102 0.9500 . ? C103 C107 1.365(7) . ? C103 H103 0.9500 . ? C105 C106 1.312(6) . ? C105 F110 1.347(6) . ? C106 C107 1.345(6) . ? C106 H106 0.9500 . ? C107 H107 0.9500 . ? 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 C4 Rh1 C3 35.64(9) . . ? C4 Rh1 P3 91.09(6) . . ? C3 Rh1 P3 94.64(6) . . ? C4 Rh1 P2 168.33(6) . . ? C3 Rh1 P2 155.08(6) . . ? P3 Rh1 P2 83.823(19) . . ? C4 Rh1 P1 84.34(6) . . ? C3 Rh1 P1 83.52(6) . . ? P3 Rh1 P1 174.42(2) . . ? P2 Rh1 P1 100.068(19) . . ? C6 P1 C11 105.67(10) . . ? C6 P1 C1 109.58(11) . . ? C11 P1 C1 103.89(10) . . ? C6 P1 Rh1 117.79(8) . . ? C11 P1 Rh1 123.10(7) . . ? C1 P1 Rh1 94.66(7) . . ? C21 P2 C31 106.79(9) . . ? C21 P2 C17 103.44(10) . . ? C31 P2 C17 102.78(10) . . ? C21 P2 Rh1 113.19(7) . . ? C31 P2 Rh1 119.03(7) . . ? C17 P2 Rh1 110.04(7) . . ? C51 P3 C41 105.42(10) . . ? C51 P3 C16 104.99(10) . . ? C41 P3 C16 103.65(11) . . ? C51 P3 Rh1 120.69(7) . . ? C41 P3 Rh1 112.20(8) . . ? C16 P3 Rh1 108.41(7) . . ? C5 C1 C2 102.03(18) . . ? C5 C1 P1 107.00(15) . . ? C2 C1 P1 104.33(14) . . ? C5 C1 H1 114.1 . . ? C2 C1 H1 114.1 . . ? P1 C1 H1 114.1 . . ? C3 C2 C1 101.42(18) . . ? C3 C2 H2A 111.5 . . ? C1 C2 H2A 111.5 . . ? C3 C2 H2B 111.5 . . ? C1 C2 H2B 111.5 . . ? H2A C2 H2B 109.3 . . ? C4 C3 C2 109.4(2) . . ? C4 C3 Rh1 72.13(13) . . ? C2 C3 Rh1 109.47(14) . . ? C4 C3 H3 126.0(15) . . ? C2 C3 H3 121.3(16) . . ? Rh1 C3 H3 104.7(16) . . ? C3 C4 C5 110.2(2) . . ? C3 C4 Rh1 72.23(12) . . ? C5 C4 Rh1 109.18(15) . . ? C3 C4 H4 123.0(16) . . ? C5 C4 H4 122.3(16) . . ? Rh1 C4 H4 106.9(16) . . ? C4 C5 C1 101.68(18) . . ? C4 C5 H5A 111.4 . . ? C1 C5 H5A 111.4 . . ? C4 C5 H5B 111.4 . . ? C1 C5 H5B 111.4 . . ? H5A C5 H5B 109.3 . . ? C10 C6 C7 104.7(2) . . ? C10 C6 P1 117.07(17) . . ? C7 C6 P1 115.20(16) . . ? C10 C6 H6 106.4 . . ? C7 C6 H6 106.4 . . ? P1 C6 H6 106.4 . . ? C8 C7 C8B 31.9(4) . . ? C8 C7 C6 105.6(3) . . ? C8B C7 C6 104.6(4) . . ? C8 C7 H7A 110.6 . . ? C8B C7 H7A 135.7 . . ? C6 C7 H7A 110.6 . . ? C8 C7 H7B 110.6 . . ? C8B C7 H7B 81.9 . . ? C6 C7 H7B 110.6 . . ? H7A C7 H7B 108.7 . . ? C8 C7 H7C 80.6 . . ? C8B C7 H7C 110.1 . . ? C6 C7 H7C 110.9 . . ? H7A C7 H7C 31.8 . . ? H7B C7 H7C 131.6 . . ? C8 C7 H7D 135.0 . . ? C8B C7 H7D 111.3 . . ? C6 C7 H7D 110.9 . . ? H7A C7 H7D 80.3 . . ? H7B C7 H7D 31.2 . . ? H7C C7 H7D 109.0 . . ? C9 C8 C7 107.8(3) . . ? C9 C8 H8A 110.1 . . ? C7 C8 H8A 110.1 . . ? C9 C8 H8B 110.1 . . ? C7 C8 H8B 110.1 . . ? H8A C8 H8B 108.5 . . ? C9 C8B C7 106.1(6) . . ? C9 C8B H8C 110.5 . . ? C7 C8B H8C 110.5 . . ? C9 C8B H8D 110.5 . . ? C7 C8B H8D 110.5 . . ? H8C C8B H8D 108.7 . . ? C8 C9 C8B 32.1(4) . . ? C8 C9 C10 102.3(3) . . ? C8B C9 C10 108.9(4) . . ? C8 C9 H9A 111.3 . . ? C8B C9 H9A 80.0 . . ? C10 C9 H9A 111.3 . . ? C8 C9 H9B 111.3 . . ? C8B C9 H9B 131.2 . . ? C10 C9 H9B 111.3 . . ? H9A C9 H9B 109.2 . . ? C8 C9 H9C 138.7 . . ? C8B C9 H9C 110.5 . . ? C10 C9 H9C 110.1 . . ? H9A C9 H9C 32.7 . . ? H9B C9 H9C 80.2 . . ? C8 C9 H9D 82.8 . . ? C8B C9 H9D 109.1 . . ? C10 C9 H9D 109.8 . . ? H9A C9 H9D 131.8 . . ? H9B C9 H9D 30.2 . . ? H9C C9 H9D 108.4 . . ? C9 C10 C6 104.7(2) . . ? C9 C10 H10A 110.8 . . ? C6 C10 H10A 110.8 . . ? C9 C10 H10B 110.8 . . ? C6 C10 H10B 110.8 . . ? H10A C10 H10B 108.9 . . ? C15 C11 C12 104.52(17) . . ? C15 C11 P1 116.73(15) . . ? C12 C11 P1 116.29(16) . . ? C15 C11 H11 106.1 . . ? C12 C11 H11 106.1 . . ? P1 C11 H11 106.1 . . ? C13 C12 C11 104.8(2) . . ? C13 C12 H12A 110.8 . . ? C11 C12 H12A 110.8 . . ? C13 C12 H12B 110.8 . . ? C11 C12 H12B 110.8 . . ? H12A C12 H12B 108.9 . . ? C14 C13 C12 107.0(2) . . ? C14 C13 H13A 110.3 . . ? C12 C13 H13A 110.3 . . ? C14 C13 H13B 110.3 . . ? C12 C13 H13B 110.3 . . ? H13A C13 H13B 108.6 . . ? C15 C14 C13 103.7(2) . . ? C15 C14 H14A 111.0 . . ? C13 C14 H14A 111.0 . . ? C15 C14 H14B 111.0 . . ? C13 C14 H14B 111.0 . . ? H14A C14 H14B 109.0 . . ? C14 C15 C11 102.33(18) . . ? C14 C15 H15A 111.3 . . ? C11 C15 H15A 111.3 . . ? C14 C15 H15B 111.3 . . ? C11 C15 H15B 111.3 . . ? H15A C15 H15B 109.2 . . ? C17 C16 P3 107.58(15) . . ? C17 C16 H16A 110.2 . . ? P3 C16 H16A 110.2 . . ? C17 C16 H16B 110.2 . . ? P3 C16 H16B 110.2 . . ? H16A C16 H16B 108.5 . . ? C16 C17 P2 109.76(15) . . ? C16 C17 H17A 109.7 . . ? P2 C17 H17A 109.7 . . ? C16 C17 H17B 109.7 . . ? P2 C17 H17B 109.7 . . ? H17A C17 H17B 108.2 . . ? C26 C21 C22 118.76(19) . . ? C26 C21 P2 122.66(16) . . ? C22 C21 P2 118.57(15) . . ? C23 C22 C21 120.0(2) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C24 C23 C22 120.3(2) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C23 120.1(2) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C24 C25 C26 120.1(2) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C21 120.6(2) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? C32 C31 C36 118.3(2) . . ? C32 C31 P2 123.62(17) . . ? C36 C31 P2 117.95(17) . . ? C33 C32 C31 120.2(2) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C34 C33 C32 120.7(2) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C33 C34 C35 119.8(2) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C36 C35 C34 119.6(3) . . ? C36 C35 H35 120.2 . . ? C34 C35 H35 120.2 . . ? C35 C36 C31 121.5(2) . . ? C35 C36 H36 119.3 . . ? C31 C36 H36 119.3 . . ? C46 C41 C42 118.9(2) . . ? C46 C41 P3 122.6(2) . . ? C42 C41 P3 118.47(18) . . ? C41 C42 C43 120.0(3) . . ? C41 C42 H42 120.0 . . ? C43 C42 H42 120.0 . . ? C44 C43 C42 120.4(3) . . ? C44 C43 H43 119.8 . . ? C42 C43 H43 119.8 . . ? C43 C44 C45 119.9(3) . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C44 C45 C46 120.3(3) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C45 C46 C41 120.5(3) . . ? C45 C46 H46 119.8 . . ? C41 C46 H46 119.8 . . ? C56 C51 C52 118.6(2) . . ? C56 C51 P3 119.09(16) . . ? C52 C51 P3 121.95(19) . . ? C53 C52 C51 120.0(2) . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C54 C53 C52 120.7(2) . . ? C54 C53 H53 119.6 . . ? C52 C53 H53 119.6 . . ? C55 C54 C53 119.9(2) . . ? C55 C54 H54 120.1 . . ? C53 C54 H54 120.1 . . ? C54 C55 C56 120.0(2) . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C55 C56 C51 120.8(2) . . ? C55 C56 H56 119.6 . . ? C51 C56 H56 119.6 . . ? C66 C61 C62 115.51(17) . . ? C66 C61 B1 122.13(17) . . ? C62 C61 B1 122.06(17) . . ? C63 C62 C61 122.06(19) . . ? C63 C62 H62 119.0 . . ? C61 C62 H62 119.0 . . ? C64 C63 C62 121.13(19) . . ? C64 C63 C67 119.60(19) . . ? C62 C63 C67 119.3(2) . . ? C63 C64 C65 118.11(19) . . ? C63 C64 H64 120.9 . . ? C65 C64 H64 120.9 . . ? C64 C65 C66 120.62(19) . . ? C64 C65 C68 120.43(19) . . ? C66 C65 C68 118.94(19) . . ? C65 C66 C61 122.56(19) . . ? C65 C66 H66 118.7 . . ? C61 C66 H66 118.7 . . ? F61B C67 F63B 101.0(11) . . ? F61B C67 F62 90.2(8) . . ? F63B C67 F62 114.6(9) . . ? F61B C67 F63 115.0(6) . . ? F63B C67 F63 14.5(11) . . ? F62 C67 F63 108.8(6) . . ? F61B C67 F62B 109.2(8) . . ? F63B C67 F62B 102.3(10) . . ? F62 C67 F62B 20.5(9) . . ? F63 C67 F62B 93.2(7) . . ? F61B C67 F61 25.3(10) . . ? F63B C67 F61 84.6(11) . . ? F62 C67 F61 114.5(9) . . ? F63 C67 F61 99.1(7) . . ? F62B C67 F61 132.1(9) . . ? F61B C67 C63 115.1(6) . . ? F63B C67 C63 117.6(8) . . ? F62 C67 C63 114.3(4) . . ? F63 C67 C63 111.7(4) . . ? F62B C67 C63 110.5(6) . . ? F61 C67 C63 107.5(8) . . ? F65 C68 F66 105.7(2) . . ? F65 C68 F64 106.7(2) . . ? F66 C68 F64 106.2(2) . . ? F65 C68 C65 112.1(2) . . ? F66 C68 C65 112.6(2) . . ? F64 C68 C65 113.0(2) . . ? C76 C71 C72 115.57(18) . . ? C76 C71 B1 120.52(17) . . ? C72 C71 B1 123.74(17) . . ? C73 C72 C71 122.0(2) . . ? C73 C72 H72 119.0 . . ? C71 C72 H72 119.0 . . ? C74 C73 C72 121.0(2) . . ? C74 C73 C77 119.2(2) . . ? C72 C73 C77 119.7(2) . . ? C73 C74 C75 118.5(2) . . ? C73 C74 H74 120.8 . . ? C75 C74 H74 120.8 . . ? C74 C75 C76 120.6(2) . . ? C74 C75 C78 119.6(2) . . ? C76 C75 C78 119.8(2) . . ? C75 C76 C71 122.3(2) . . ? C75 C76 H76 118.8 . . ? C71 C76 H76 118.8 . . ? F73B C77 F71B 108.6(15) . . ? F73B C77 F72 126.4(10) . . ? F71B C77 F72 27.7(11) . . ? F73B C77 F72B 110.0(14) . . ? F71B C77 F72B 92.1(11) . . ? F72 C77 F72B 66.7(10) . . ? F73B C77 F71 67(2) . . ? F71B C77 F71 128.1(9) . . ? F72 C77 F71 111.1(6) . . ? F72B C77 F71 49.2(9) . . ? F73B C77 F73 37(2) . . ? F71B C77 F73 79.2(11) . . ? F72 C77 F73 105.0(5) . . ? F72B C77 F73 134.5(7) . . ? F71 C77 F73 103.2(4) . . ? F73B C77 C73 116.3(6) . . ? F71B C77 C73 113.7(8) . . ? F72 C77 C73 112.6(4) . . ? F72B C77 C73 113.6(5) . . ? F71 C77 C73 113.4(3) . . ? F73 C77 C73 110.7(3) . . ? F75B C78 F74 116.9(8) . . ? F75B C78 F76B 100.3(11) . . ? F74 C78 F76B 86.3(7) . . ? F75B C78 F76 63.3(11) . . ? F74 C78 F76 118.1(8) . . ? F76B C78 F76 41.1(4) . . ? F75B C78 F75 30.7(8) . . ? F74 C78 F75 101.2(5) . . ? F76B C78 F75 127.7(6) . . ? F76 C78 F75 93.9(7) . . ? F75B C78 F74B 116.7(11) . . ? F74 C78 F74B 20.3(9) . . ? F76B C78 F74B 105.9(8) . . ? F76 C78 F74B 137.7(8) . . ? F75 C78 F74B 92.7(8) . . ? F75B C78 C75 118.6(7) . . ? F74 C78 C75 116.9(5) . . ? F76B C78 C75 110.5(4) . . ? F76 C78 C75 112.0(5) . . ? F75 C78 C75 111.4(4) . . ? F74B C78 C75 104.1(7) . . ? C86 C81 C82 115.49(17) . . ? C86 C81 B1 121.31(16) . . ? C82 C81 B1 122.89(16) . . ? C83 C82 C81 122.24(18) . . ? C83 C82 H82 118.9 . . ? C81 C82 H82 118.9 . . ? C84 C83 C82 121.16(19) . . ? C84 C83 C87 120.25(19) . . ? C82 C83 C87 118.59(19) . . ? C83 C84 C85 117.75(19) . . ? C83 C84 H84 121.1 . . ? C85 C84 H84 121.1 . . ? C86 C85 C84 120.78(19) . . ? C86 C85 C88 118.5(2) . . ? C84 C85 C88 120.65(19) . . ? C85 C86 C81 122.53(19) . . ? C85 C86 H86 118.7 . . ? C81 C86 H86 118.7 . . ? F81 C87 F82 105.4(2) . . ? F81 C87 F83 106.0(2) . . ? F82 C87 F83 106.3(2) . . ? F81 C87 C83 112.70(19) . . ? F82 C87 C83 112.83(19) . . ? F83 C87 C83 112.92(19) . . ? F85B C88 F85A 117.0(10) . . ? F85B C88 F84A 69.7(11) . . ? F85A C88 F84A 112.8(6) . . ? F85B C88 F86B 113.1(15) . . ? F85A C88 F86B 13.3(13) . . ? F84A C88 F86B 124.6(9) . . ? F85B C88 F86A 30.3(13) . . ? F85A C88 F86A 104.0(7) . . ? F84A C88 F86A 100.0(4) . . ? F86B C88 F86A 94.7(11) . . ? F85B C88 F84B 109.9(10) . . ? F85A C88 F84B 78.5(6) . . ? F84A C88 F84B 44.3(3) . . ? F86B C88 F84B 91.8(9) . . ? F86A C88 F84B 137.0(5) . . ? F85B C88 C85 120.5(6) . . ? F85A C88 C85 114.7(7) . . ? F84A C88 C85 113.8(2) . . ? F86B C88 C85 110.3(10) . . ? F86A C88 C85 110.0(3) . . ? F84B C88 C85 107.3(4) . . ? C92 C91 C96 115.56(17) . . ? C92 C91 B1 122.87(17) . . ? C96 C91 B1 121.51(16) . . ? C93 C92 C91 122.20(18) . . ? C93 C92 H92 118.9 . . ? C91 C92 H92 118.9 . . ? C94 C93 C92 120.99(18) . . ? C94 C93 C97 120.91(18) . . ? C92 C93 C97 118.09(19) . . ? C93 C94 C95 118.06(18) . . ? C93 C94 H94 121.0 . . ? C95 C94 H94 121.0 . . ? C94 C95 C96 120.87(19) . . ? C94 C95 C98 120.15(19) . . ? C96 C95 C98 118.93(19) . . ? C95 C96 C91 122.26(18) . . ? C95 C96 H96 118.9 . . ? C91 C96 H96 118.9 . . ? F91B C97 F93B 120.3(15) . . ? F91B C97 F92 95.5(11) . . ? F93B C97 F92 99.2(13) . . ? F91B C97 F91 14.0(15) . . ? F93B C97 F91 112.9(14) . . ? F92 C97 F91 109.0(6) . . ? F91B C97 F93 106.8(11) . . ? F93B C97 F93 15.6(19) . . ? F92 C97 F93 109.7(6) . . ? F91 C97 F93 98.0(8) . . ? F91B C97 C93 114.9(10) . . ? F93B C97 C93 111.2(11) . . ? F92 C97 C93 113.24(19) . . ? F91 C97 C93 110.9(6) . . ? F93 C97 C93 114.9(6) . . ? F94B C98 F95B 116.9(9) . . ? F94B C98 F96 73.1(6) . . ? F95B C98 F96 118.7(8) . . ? F94B C98 F94 127.5(6) . . ? F95B C98 F94 15.5(11) . . ? F96 C98 F94 108.5(4) . . ? F94B C98 F95 36.7(6) . . ? F95B C98 F95 86.3(8) . . ? F96 C98 F95 105.4(3) . . ? F94 C98 F95 100.5(4) . . ? F94B C98 F96B 103.7(6) . . ? F95B C98 F96B 102.7(9) . . ? F96 C98 F96B 30.7(3) . . ? F94 C98 F96B 88.5(6) . . ? F95 C98 F96B 133.5(4) . . ? F94B C98 C95 112.0(4) . . ? F95B C98 C95 113.6(7) . . ? F96 C98 C95 116.5(3) . . ? F94 C98 C95 112.9(3) . . ? F95 C98 C95 111.5(3) . . ? F96B C98 C95 106.3(4) . . ? C71 B1 C91 105.80(15) . . ? C71 B1 C61 113.72(15) . . ? C91 B1 C61 111.46(15) . . ? C71 B1 C81 111.39(15) . . ? C91 B1 C81 111.71(15) . . ? C61 B1 C81 102.93(14) . . ? C105 C101 C102 112.8(5) . . ? C105 C101 H101 123.6 . . ? C102 C101 H101 123.6 . . ? C101 C102 C103 121.9(4) . . ? C101 C102 H102 119.0 . . ? C103 C102 H102 119.0 . . ? C107 C103 C102 118.2(4) . . ? C107 C103 H103 120.9 . . ? C102 C103 H103 120.9 . . ? C106 C105 F110 126.4(6) . . ? C106 C105 C101 127.6(4) . . ? F110 C105 C101 104.8(5) . . ? C105 C106 C107 119.3(4) . . ? C105 C106 H106 120.4 . . ? C107 C106 H106 120.4 . . ? C106 C107 C103 120.2(4) . . ? C106 C107 H107 119.9 . . ? C103 C107 H107 119.9 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.01 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.703 _refine_diff_density_min -0.820 _refine_diff_density_rms 0.070 # Attachment 'k06asw10_610375.cif' data_k06asw10 _database_code_depnum_ccdc_archive 'CCDC 610375' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 2' _chemical_melting_point ? _chemical_formula_moiety 'C21 H30 F P Rh, C32 H12 B F24' _chemical_formula_sum 'C53 H42 B F25 P Rh' _chemical_formula_weight 1298.56 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 Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.5546(1) _cell_length_b 16.3567(1) _cell_length_c 34.5797(2) _cell_angle_alpha 90.00 _cell_angle_beta 106.3826(3) _cell_angle_gamma 90.00 _cell_volume 10611.22(11) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 84903 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 29.575 _exptl_crystal_description cube _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.626 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5200 _exptl_absorpt_coefficient_mu 0.477 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8900 _exptl_absorpt_correction_T_max 0.8982 _exptl_absorpt_process_details ? _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 graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '975 1.0 degree images with \f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 94762 _diffrn_reflns_av_R_equivalents 0.0633 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 3.68 _diffrn_reflns_theta_max 29.59 _reflns_number_total 14840 _reflns_number_gt 11969 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius program suite version 1.9 (1997)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement ; SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick, Institut f. Anorg. Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_molecular_graphics 'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material 'SHELX97-2, G. M. Sheldrick' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+18.6680P] 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 14840 _refine_ls_number_parameters 891 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.0938 _refine_ls_wR_factor_gt 0.0874 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _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 Rh Rh 0.314097(9) -0.323874(10) 0.147349(5) 0.02828(5) Uani 1 1 d . E . P P 0.19964(3) -0.35217(3) 0.141968(16) 0.02840(11) Uani 1 1 d . . . C1 C 0.36990(15) -0.43879(18) 0.17474(10) 0.0559(8) Uani 1 1 d . . . H1 H 0.3460 -0.4819 0.1840 0.067 Uiso 0.64 1 calc PR A 1 C2 C 0.40177(15) -0.3771(2) 0.20172(9) 0.0587(8) Uani 1 1 d . E . H2 H 0.4029 -0.3796 0.2293 0.070 Uiso 1 1 calc R . . C3 C 0.43177(14) -0.3121(2) 0.18655(9) 0.0553(7) Uani 1 1 d . . . H3 H 0.4537 -0.2692 0.2042 0.066 Uiso 0.36 1 calc PR B 1 C4 C 0.43061(13) -0.30811(18) 0.14605(8) 0.0474(6) Uani 1 1 d . E . H4 H 0.4493 -0.2614 0.1362 0.057 Uiso 1 1 calc R . . C5 C 0.40187(14) -0.37296(17) 0.11971(9) 0.0482(6) Uani 1 1 d . . . H5 H 0.4030 -0.3712 0.0924 0.058 Uiso 1 1 calc R E . C6 C 0.37183(15) -0.43954(17) 0.13387(10) 0.0535(7) Uani 1 1 d . E . H6 H 0.3531 -0.4844 0.1167 0.064 Uiso 1 1 calc R . . C11 C 0.16240(13) -0.25096(14) 0.12556(8) 0.0410(5) Uani 1 1 d . E . H11 H 0.1097 -0.2460 0.1207 0.049 Uiso 1 1 calc R . . C12 C 0.20777(14) -0.19288(15) 0.15789(10) 0.0519(7) Uani 1 1 d . E . H12A H 0.1899 -0.1360 0.1539 0.062 Uiso 1 1 calc R . . H12B H 0.2094 -0.2111 0.1854 0.062 Uiso 1 1 calc R . . C13 C 0.27978(14) -0.20122(14) 0.14992(9) 0.0450(6) Uani 1 1 d . . . C14 C 0.26897(14) -0.22360(15) 0.10953(9) 0.0454(6) Uani 1 1 d . E . C15 C 0.18971(15) -0.23103(17) 0.08912(9) 0.0534(7) Uani 1 1 d . . . H15A H 0.1792 -0.2757 0.0690 0.064 Uiso 1 1 calc R E . H15B H 0.1694 -0.1792 0.0760 0.064 Uiso 1 1 calc R . . C21 C 0.15835(13) -0.42470(15) 0.10136(7) 0.0403(5) Uani 1 1 d . . . H21 H 0.1719 -0.4070 0.0768 0.048 Uiso 1 1 calc R . . C22 C 0.18352(16) -0.51403(15) 0.11024(8) 0.0478(6) Uani 1 1 d . . . H22A H 0.2172 -0.5292 0.0948 0.057 Uiso 1 1 calc R . . H22B H 0.2073 -0.5217 0.1393 0.057 Uiso 1 1 calc R . . C23 C 0.1154(2) -0.5656(2) 0.09691(10) 0.0788(11) Uani 1 1 d . . . H23A H 0.1234 -0.6150 0.0822 0.095 Uiso 1 1 calc R . . H23B H 0.0998 -0.5829 0.1205 0.095 Uiso 1 1 calc R . . C24 C 0.06017(18) -0.5111(2) 0.06968(9) 0.0670(9) Uani 1 1 d . . . H24A H 0.0113 -0.5291 0.0685 0.080 Uiso 1 1 calc R . . H24B H 0.0654 -0.5101 0.0420 0.080 Uiso 1 1 calc R . . C25 C 0.07669(14) -0.42815(18) 0.08990(8) 0.0512(7) Uani 1 1 d . . . H25A H 0.0592 -0.4246 0.1141 0.061 Uiso 1 1 calc R . . H25B H 0.0552 -0.3835 0.0711 0.061 Uiso 1 1 calc R . . C31 C 0.17197(13) -0.38830(16) 0.18540(7) 0.0406(5) Uani 1 1 d . D . H31 H 0.1594 -0.4474 0.1803 0.049 Uiso 1 1 calc R . . C32 C 0.22763(15) -0.3841(2) 0.22647(7) 0.0508(7) Uani 1 1 d . D . H32A H 0.2524 -0.3307 0.2302 0.061 Uiso 1 1 calc R . . H32B H 0.2634 -0.4282 0.2292 0.061 Uiso 1 1 calc R . . C33 C 0.18502(17) -0.3953(2) 0.25709(8) 0.0585(8) Uani 1 1 d . . . H33A H 0.2106 -0.3726 0.2838 0.070 Uiso 0.40 1 calc PR C 1 H33B H 0.1736 -0.4535 0.2601 0.070 Uiso 0.40 1 calc PR C 1 H33C H 0.1941 -0.4502 0.2696 0.070 Uiso 0.60 1 d PR C 2 H33D H 0.1995 -0.3538 0.2787 0.070 Uiso 0.60 1 d PR C 2 C34A C 0.1132(8) -0.3420(7) 0.2353(4) 0.069(3) Uani 0.40 1 d P D 1 H34A H 0.0709 -0.3656 0.2416 0.082 Uiso 0.40 1 calc PR D 1 H34B H 0.1189 -0.2845 0.2447 0.082 Uiso 0.40 1 calc PR D 1 C34B C 0.1093(5) -0.3862(5) 0.2358(3) 0.067(2) Uani 0.60 1 d P D 2 H34C H 0.0857 -0.3504 0.2512 0.081 Uiso 0.60 1 calc PR D 2 H34D H 0.0854 -0.4401 0.2321 0.081 Uiso 0.60 1 calc PR D 2 C35 C 0.10572(14) -0.3464(2) 0.19338(9) 0.0556(7) Uani 1 1 d . . . H35A H 0.1003 -0.2906 0.1818 0.067 Uiso 0.40 1 calc PR D 1 H35B H 0.0623 -0.3779 0.1799 0.067 Uiso 0.40 1 calc PR D 1 H35C H 0.0611 -0.3608 0.1726 0.067 Uiso 0.60 1 d PR D 2 H35D H 0.1109 -0.2862 0.1951 0.067 Uiso 0.60 1 d PR D 2 C41 C 0.22119(9) 0.06835(10) 0.08962(5) 0.0196(3) Uani 1 1 d . . . C42 C 0.20898(10) 0.03287(11) 0.05123(5) 0.0221(3) Uani 1 1 d . . . H42 H 0.1669 0.0468 0.0307 0.026 Uiso 1 1 calc R . . C43 C 0.25685(11) -0.02210(11) 0.04254(6) 0.0254(4) Uani 1 1 d . F . C44 C 0.32033(11) -0.04148(11) 0.07115(6) 0.0265(4) Uani 1 1 d . . . H44 H 0.3540 -0.0771 0.0648 0.032 Uiso 1 1 calc R . . C45 C 0.33333(10) -0.00754(11) 0.10913(6) 0.0255(4) Uani 1 1 d . G . C46 C 0.28398(10) 0.04496(11) 0.11831(6) 0.0231(4) Uani 1 1 d . . . H46 H 0.2934 0.0655 0.1450 0.028 Uiso 1 1 calc R . . C47 C 0.24179(13) -0.06068(14) 0.00167(7) 0.0393(5) Uani 1 1 d . . . C48 C 0.40229(11) -0.02434(14) 0.14066(7) 0.0364(5) Uani 1 1 d . . . C51 C 0.10960(9) 0.05950(11) 0.11462(5) 0.0198(3) Uani 1 1 d . . . C52 C 0.06070(10) 0.01424(11) 0.08468(5) 0.0225(4) Uani 1 1 d . . . H52 H 0.0535 0.0287 0.0572 0.027 Uiso 1 1 calc R . . C53 C 0.02259(10) -0.05076(11) 0.09389(6) 0.0236(4) Uani 1 1 d . H . C54 C 0.03020(10) -0.07301(11) 0.13364(6) 0.0240(4) Uani 1 1 d . . . H54 H 0.0036 -0.1170 0.1400 0.029 Uiso 1 1 calc R . . C55 C 0.07765(10) -0.02919(11) 0.16367(5) 0.0222(4) Uani 1 1 d . I . C56 C 0.11689(9) 0.03595(11) 0.15441(5) 0.0202(3) Uani 1 1 d . . . H56 H 0.1492 0.0648 0.1757 0.024 Uiso 1 1 calc R . . C57 C -0.02705(12) -0.10031(14) 0.06122(6) 0.0351(5) Uani 1 1 d . . . C58 C 0.08649(12) -0.05150(13) 0.20671(6) 0.0302(4) Uani 1 1 d . . . C61 C 0.19788(10) 0.19293(11) 0.13641(5) 0.0206(3) Uani 1 1 d . . . C62 C 0.16129(10) 0.22793(11) 0.16178(6) 0.0234(4) Uani 1 1 d . . . H62 H 0.1146 0.2092 0.1601 0.028 Uiso 1 1 calc R . . C63 C 0.19091(11) 0.28915(12) 0.18938(6) 0.0268(4) Uani 1 1 d . J . C64 C 0.25943(12) 0.31755(12) 0.19345(6) 0.0301(4) Uani 1 1 d . . . H64 H 0.2804 0.3579 0.2129 0.036 Uiso 1 1 calc R . . C65 C 0.29621(11) 0.28506(12) 0.16814(6) 0.0279(4) Uani 1 1 d . K . C66 C 0.26577(10) 0.22546(11) 0.13990(6) 0.0243(4) Uani 1 1 d . . . H66 H 0.2918 0.2061 0.1224 0.029 Uiso 1 1 calc R . . C67 C 0.14783(14) 0.32490(14) 0.21506(7) 0.0384(5) Uani 1 1 d . . . C68 C 0.37007(14) 0.31337(15) 0.17047(8) 0.0412(5) Uani 1 1 d . . . C71 C 0.11684(9) 0.18359(10) 0.06406(5) 0.0193(3) Uani 1 1 d . . . C72 C 0.14975(10) 0.22334(11) 0.03800(6) 0.0240(4) Uani 1 1 d . . . H72 H 0.1978 0.2105 0.0396 0.029 Uiso 1 1 calc R . . C73 C 0.11404(10) 0.28083(12) 0.01001(6) 0.0256(4) Uani 1 1 d . L . C74 C 0.04395(10) 0.30143(11) 0.00641(6) 0.0232(4) Uani 1 1 d . . . H74 H 0.0198 0.3410 -0.0127 0.028 Uiso 1 1 calc R . . C75 C 0.01004(9) 0.26270(11) 0.03143(5) 0.0214(3) Uani 1 1 d . . . C76 C 0.04597(10) 0.20506(11) 0.05957(5) 0.0205(3) Uani 1 1 d . . . H76 H 0.0213 0.1794 0.0763 0.025 Uiso 1 1 calc R . . C77 C 0.15217(12) 0.32150(15) -0.01701(8) 0.0404(5) Uani 1 1 d . . . C78 C -0.06574(11) 0.28132(14) 0.02822(7) 0.0338(5) Uani 1 1 d . . . F1 F 0.3382(3) -0.5010(3) 0.18701(15) 0.0638(13) Uani 0.36 1 d P E 2 F3 F 0.46401(17) -0.2558(3) 0.21061(10) 0.1117(15) Uani 0.64 1 d P E 2 B B 0.16142(11) 0.12615(12) 0.10137(6) 0.0193(4) Uani 1 1 d . . . F41 F 0.2911(3) -0.0338(5) -0.01694(18) 0.0556(13) Uani 0.67 1 d P F 1 F41B F 0.2627(8) -0.0227(10) -0.0260(4) 0.084(5) Uani 0.33 1 d P F 2 F42 F 0.17445(10) -0.05229(13) -0.02021(5) 0.0852(7) Uani 1 1 d . F . F43 F 0.25397(8) -0.14094(8) 0.00355(5) 0.0492(4) Uani 1 1 d . F . F44 F 0.44969(9) 0.03393(12) 0.14281(7) 0.0843(7) Uani 1 1 d . G . F45 F 0.3944(4) -0.0356(4) 0.1771(2) 0.0520(15) Uani 0.67 1 d P G 1 F46 F 0.4289(6) -0.0978(6) 0.1354(4) 0.0583(18) Uani 0.67 1 d P G 1 F45B F 0.3972(9) -0.0188(11) 0.1779(5) 0.088(5) Uani 0.33 1 d P G 2 F46B F 0.4426(13) -0.0812(13) 0.1320(9) 0.086(6) Uani 0.33 1 d P G 2 F51 F -0.0949(4) -0.0954(5) 0.0622(2) 0.0614(17) Uani 0.67 1 d P H 1 F52 F -0.0107(6) -0.1782(6) 0.0640(3) 0.082(3) Uani 0.67 1 d P H 1 F53 F -0.0300(6) -0.0767(7) 0.0244(2) 0.069(2) Uani 0.67 1 d P H 1 F53B F -0.0107(12) -0.0923(14) 0.0268(5) 0.098(7) Uani 0.33 1 d P H 2 F52B F -0.0205(11) -0.1802(10) 0.0705(6) 0.051(3) Uani 0.33 1 d P H 2 F51B F -0.0928(7) -0.0838(9) 0.0563(5) 0.072(4) Uani 0.33 1 d P H 2 F54 F 0.15324(8) -0.04303(12) 0.22976(4) 0.0628(5) Uani 1 1 d . I . F55 F 0.0634(6) -0.1248(5) 0.2116(4) 0.067(2) Uani 0.67 1 d P I 1 F56 F 0.0440(5) -0.0101(8) 0.2237(3) 0.064(2) Uani 0.67 1 d P I 1 F56B F 0.0569(12) 0.0042(16) 0.2239(6) 0.076(6) Uani 0.33 1 d P I 2 F55B F 0.0798(13) -0.1322(9) 0.2114(7) 0.060(5) Uani 0.33 1 d P I 2 F61 F 0.0893(3) 0.3594(5) 0.19430(11) 0.0875(17) Uani 0.67 1 d P J 1 F62 F 0.1254(3) 0.2677(2) 0.23585(17) 0.0691(10) Uani 0.67 1 d P J 1 F63 F 0.1827(3) 0.3759(4) 0.2422(2) 0.0934(18) Uani 0.67 1 d P J 1 F61B F 0.1756(8) 0.3173(13) 0.25175(19) 0.137(6) Uani 0.33 1 d P J 2 F63B F 0.0856(6) 0.3007(12) 0.2076(6) 0.142(6) Uani 0.33 1 d P J 2 F62B F 0.1418(11) 0.4050(4) 0.2096(5) 0.116(4) Uani 0.33 1 d P J 2 F64 F 0.4005(6) 0.3567(7) 0.2030(3) 0.071(3) Uani 0.67 1 d P K 1 F65 F 0.3708(5) 0.3618(4) 0.1382(3) 0.0585(15) Uani 0.67 1 d P K 1 F66 F 0.4152(4) 0.2497(6) 0.1703(2) 0.0698(16) Uani 0.67 1 d P K 1 F65B F 0.3750(10) 0.3425(11) 0.1380(6) 0.109(7) Uani 0.33 1 d P K 2 F66B F 0.4135(10) 0.2617(14) 0.1768(8) 0.140(9) Uani 0.33 1 d P K 2 F64B F 0.3918(13) 0.3726(12) 0.1964(7) 0.075(6) Uani 0.33 1 d P K 2 F71 F 0.21628(8) 0.34922(10) 0.00336(5) 0.0550(4) Uani 1 1 d . L . F72 F 0.16453(9) 0.27052(12) -0.04443(5) 0.0636(5) Uani 1 1 d . L . F73 F 0.1188(9) 0.3910(7) -0.0333(5) 0.073(3) Uani 0.67 1 d P L 1 F73B F 0.1104(17) 0.3693(14) -0.0439(9) 0.093(8) Uani 0.33 1 d P L 2 F74 F -0.09050(8) 0.34696(10) 0.00589(5) 0.0558(4) Uani 1 1 d . . . F75 F -0.10925(8) 0.21979(12) 0.01250(7) 0.0730(5) Uani 1 1 d . . . F76 F -0.07682(9) 0.29510(12) 0.06416(5) 0.0648(5) Uani 1 1 d . . . H13 H 0.3231(18) -0.1713(19) 0.1657(10) 0.068(10) Uiso 1 1 d . . . H14 H 0.3000(16) -0.2115(19) 0.0939(10) 0.063(9) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh 0.02793(8) 0.03088(8) 0.02810(8) 0.00504(6) 0.01127(6) 0.00199(6) P 0.0273(3) 0.0276(2) 0.0299(3) 0.0029(2) 0.0074(2) -0.0006(2) C1 0.0487(16) 0.0531(16) 0.075(2) 0.0332(15) 0.0333(15) 0.0240(13) C2 0.0410(15) 0.090(2) 0.0443(15) 0.0254(15) 0.0105(12) 0.0177(15) C3 0.0287(12) 0.089(2) 0.0449(14) 0.0059(15) 0.0042(11) -0.0022(13) C4 0.0313(12) 0.0659(17) 0.0491(14) 0.0096(13) 0.0180(11) 0.0000(11) C5 0.0434(14) 0.0535(15) 0.0567(16) 0.0066(13) 0.0290(12) 0.0088(12) C6 0.0508(16) 0.0446(14) 0.075(2) 0.0084(13) 0.0337(15) 0.0182(12) C11 0.0313(12) 0.0345(12) 0.0559(15) 0.0078(10) 0.0098(11) 0.0064(9) C12 0.0473(15) 0.0292(12) 0.084(2) -0.0115(12) 0.0259(14) 0.0018(10) C13 0.0420(14) 0.0271(11) 0.0688(18) -0.0040(11) 0.0202(13) -0.0046(10) C14 0.0456(14) 0.0335(12) 0.0615(16) 0.0224(11) 0.0221(13) 0.0045(10) C15 0.0529(16) 0.0464(15) 0.0572(16) 0.0257(13) 0.0096(13) 0.0110(12) C21 0.0514(14) 0.0409(12) 0.0280(11) -0.0012(9) 0.0099(10) -0.0084(11) C22 0.0698(18) 0.0385(13) 0.0366(13) -0.0044(10) 0.0173(12) -0.0021(12) C23 0.116(3) 0.0487(17) 0.0568(19) -0.0079(15) 0.0005(19) -0.0309(19) C24 0.077(2) 0.074(2) 0.0435(15) -0.0142(15) 0.0058(15) -0.0357(17) C25 0.0451(15) 0.0618(17) 0.0386(13) -0.0034(12) -0.0013(11) -0.0145(12) C31 0.0433(13) 0.0478(13) 0.0339(11) -0.0036(10) 0.0163(10) -0.0082(11) C32 0.0468(15) 0.0786(19) 0.0275(11) 0.0004(12) 0.0115(10) -0.0042(13) C33 0.071(2) 0.079(2) 0.0319(13) -0.0138(13) 0.0248(13) -0.0177(16) C34A 0.074(7) 0.098(9) 0.041(4) -0.006(7) 0.027(4) 0.021(8) C34B 0.067(4) 0.093(5) 0.057(4) -0.013(5) 0.043(3) -0.013(5) C35 0.0370(14) 0.077(2) 0.0602(17) -0.0099(15) 0.0262(13) -0.0092(13) C41 0.0207(8) 0.0186(8) 0.0211(8) 0.0021(6) 0.0084(7) -0.0015(6) C42 0.0233(9) 0.0213(8) 0.0223(8) 0.0017(7) 0.0078(7) -0.0011(7) C43 0.0310(10) 0.0221(9) 0.0260(9) 0.0002(7) 0.0127(8) 0.0007(7) C44 0.0266(10) 0.0217(9) 0.0352(10) 0.0034(8) 0.0155(8) 0.0042(7) C45 0.0211(9) 0.0228(9) 0.0326(10) 0.0057(7) 0.0077(8) 0.0002(7) C46 0.0225(9) 0.0233(9) 0.0236(9) 0.0017(7) 0.0065(7) -0.0015(7) C47 0.0479(14) 0.0376(12) 0.0345(11) -0.0071(9) 0.0147(10) 0.0085(10) C48 0.0251(11) 0.0371(12) 0.0445(13) 0.0032(10) 0.0055(9) 0.0050(9) C51 0.0184(8) 0.0204(8) 0.0218(8) -0.0006(6) 0.0077(7) 0.0009(6) C52 0.0238(9) 0.0253(9) 0.0192(8) 0.0000(7) 0.0071(7) -0.0008(7) C53 0.0225(9) 0.0244(9) 0.0239(9) -0.0024(7) 0.0064(7) -0.0027(7) C54 0.0233(9) 0.0229(9) 0.0277(9) 0.0005(7) 0.0105(7) -0.0048(7) C55 0.0248(9) 0.0223(8) 0.0212(8) 0.0021(7) 0.0094(7) 0.0009(7) C56 0.0197(8) 0.0218(8) 0.0193(8) -0.0009(6) 0.0060(7) -0.0003(7) C57 0.0379(12) 0.0357(11) 0.0288(10) -0.0029(9) 0.0049(9) -0.0132(9) C58 0.0369(11) 0.0319(10) 0.0230(9) 0.0043(8) 0.0101(8) -0.0061(8) C61 0.0221(9) 0.0206(8) 0.0188(8) 0.0014(6) 0.0054(7) -0.0005(6) C62 0.0237(9) 0.0224(8) 0.0243(9) 0.0007(7) 0.0074(7) 0.0000(7) C63 0.0341(11) 0.0243(9) 0.0235(9) -0.0002(7) 0.0107(8) 0.0026(8) C64 0.0392(11) 0.0241(9) 0.0259(9) -0.0047(8) 0.0076(8) -0.0051(8) C65 0.0298(10) 0.0254(9) 0.0284(9) -0.0010(8) 0.0080(8) -0.0068(8) C66 0.0272(10) 0.0238(9) 0.0230(9) -0.0002(7) 0.0089(7) -0.0026(7) C67 0.0494(14) 0.0370(11) 0.0316(11) -0.0065(9) 0.0159(10) 0.0040(10) C68 0.0389(13) 0.0396(13) 0.0468(13) -0.0114(10) 0.0148(11) -0.0169(11) C71 0.0200(8) 0.0192(8) 0.0194(8) -0.0014(6) 0.0068(6) -0.0009(6) C72 0.0191(9) 0.0261(9) 0.0286(9) 0.0048(7) 0.0096(7) 0.0010(7) C73 0.0261(10) 0.0250(9) 0.0286(9) 0.0057(7) 0.0126(8) -0.0016(7) C74 0.0251(9) 0.0217(8) 0.0222(8) 0.0022(7) 0.0059(7) 0.0003(7) C75 0.0197(9) 0.0237(8) 0.0207(8) -0.0024(7) 0.0056(7) 0.0017(7) C76 0.0216(9) 0.0221(8) 0.0196(8) -0.0005(7) 0.0088(7) -0.0007(7) C77 0.0309(11) 0.0456(13) 0.0482(13) 0.0239(11) 0.0168(10) 0.0035(10) C78 0.0257(10) 0.0442(12) 0.0330(11) 0.0096(9) 0.0107(9) 0.0074(9) F1 0.082(3) 0.049(2) 0.069(3) 0.020(2) 0.035(3) 0.012(2) F3 0.0583(19) 0.207(5) 0.066(2) -0.026(2) 0.0119(16) -0.043(2) B 0.0200(9) 0.0206(9) 0.0186(9) 0.0003(7) 0.0077(7) -0.0006(7) F41 0.094(4) 0.0489(16) 0.037(3) -0.0057(19) 0.040(2) 0.001(2) F41B 0.149(13) 0.083(9) 0.031(5) -0.017(5) 0.045(7) -0.056(8) F42 0.0799(13) 0.1068(15) 0.0465(9) -0.0403(10) -0.0185(9) 0.0553(11) F43 0.0518(9) 0.0355(7) 0.0592(9) -0.0200(7) 0.0141(7) 0.0029(6) F44 0.0344(9) 0.0839(13) 0.1129(16) 0.0352(12) -0.0145(9) -0.0237(9) F45 0.040(3) 0.071(2) 0.037(3) 0.0166(19) -0.0023(18) -0.0007(19) F46 0.043(4) 0.0486(17) 0.068(3) -0.0007(16) -0.008(3) 0.0239(19) F45B 0.062(8) 0.149(12) 0.038(6) -0.024(6) -0.010(5) 0.068(7) F46B 0.046(9) 0.119(15) 0.078(9) -0.033(11) -0.008(6) 0.052(10) F51 0.036(3) 0.100(4) 0.0459(19) -0.013(2) 0.0078(19) -0.036(2) F52 0.088(5) 0.043(4) 0.082(5) -0.033(3) -0.032(3) 0.011(3) F53 0.077(3) 0.102(4) 0.0217(19) -0.003(2) 0.0035(19) -0.055(3) F53B 0.143(17) 0.124(12) 0.042(8) -0.059(8) 0.053(8) -0.104(12) F52B 0.066(5) 0.028(5) 0.048(4) 0.001(4) -0.004(4) -0.029(5) F51B 0.034(6) 0.062(5) 0.092(9) -0.018(5) -0.029(5) 0.020(5) F54 0.0482(9) 0.0999(13) 0.0309(7) 0.0276(8) -0.0042(6) -0.0196(9) F55 0.102(4) 0.062(5) 0.032(2) 0.012(3) 0.012(2) -0.050(4) F56 0.069(2) 0.095(6) 0.039(2) 0.016(3) 0.0359(18) 0.031(3) F56B 0.148(16) 0.065(5) 0.035(5) -0.003(4) 0.056(7) 0.018(8) F55B 0.131(13) 0.018(3) 0.034(5) 0.007(3) 0.028(7) 0.002(6) F61 0.084(3) 0.132(4) 0.0521(17) 0.017(3) 0.027(2) 0.080(3) F62 0.095(3) 0.0614(17) 0.078(3) 0.0082(19) 0.069(2) 0.014(2) F63 0.086(3) 0.110(3) 0.103(4) -0.086(3) 0.056(3) -0.040(3) F61B 0.137(11) 0.257(15) 0.020(3) 0.014(6) 0.029(4) 0.126(11) F63B 0.061(6) 0.201(12) 0.192(14) -0.166(11) 0.085(7) -0.067(7) F62B 0.227(12) 0.037(3) 0.145(9) 0.015(4) 0.150(9) 0.045(5) F64 0.049(3) 0.119(7) 0.0466(19) -0.038(3) 0.0152(19) -0.048(4) F65 0.059(3) 0.0588(18) 0.067(3) 0.0101(17) 0.033(3) -0.0221(18) F66 0.027(2) 0.056(4) 0.124(3) -0.023(3) 0.019(2) -0.0044(19) F65B 0.088(11) 0.192(17) 0.051(7) -0.016(10) 0.024(7) -0.109(11) F66B 0.039(6) 0.040(5) 0.35(3) -0.015(10) 0.068(10) -0.015(4) F64B 0.065(8) 0.054(4) 0.103(13) -0.045(6) 0.021(8) -0.040(5) F71 0.0477(9) 0.0567(9) 0.0664(10) 0.0112(8) 0.0257(8) -0.0232(7) F72 0.0673(11) 0.0928(13) 0.0435(9) -0.0024(8) 0.0366(8) -0.0253(9) F73 0.049(2) 0.066(3) 0.114(7) 0.067(3) 0.037(4) 0.015(2) F73B 0.066(11) 0.124(17) 0.106(14) 0.101(13) 0.054(10) 0.045(11) F74 0.0362(8) 0.0712(10) 0.0648(10) 0.0390(8) 0.0222(7) 0.0288(7) F75 0.0233(7) 0.0734(12) 0.1161(16) -0.0060(11) 0.0093(9) -0.0085(7) F76 0.0565(10) 0.1013(13) 0.0489(9) 0.0253(9) 0.0348(8) 0.0483(9) _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 Rh C13 2.125(2) . ? Rh C14 2.128(2) . ? Rh P 2.2412(6) . ? Rh C1 2.244(2) . ? Rh C4 2.306(2) . ? Rh C6 2.317(3) . ? Rh C3 2.326(3) . ? Rh C2 2.327(3) . ? Rh C5 2.330(2) . ? P C31 1.832(2) . ? P C11 1.833(2) . ? P C21 1.842(2) . ? C1 F1 1.322(5) . ? C1 C2 1.396(5) . ? C1 C6 1.424(4) . ? C1 H1 0.9500 . ? C2 C3 1.387(4) . ? C2 H2 0.9500 . ? C3 F3 1.281(5) . ? C3 C4 1.396(4) . ? C3 H3 0.9500 . ? C4 C5 1.408(4) . ? C4 H4 0.9500 . ? C5 C6 1.390(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C11 C15 1.536(4) . ? C11 C12 1.543(4) . ? C11 H11 1.0000 . ? C12 C13 1.515(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.401(4) . ? C13 H13 1.00(3) . ? C14 C15 1.516(4) . ? C14 H14 0.94(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C21 C25 1.534(4) . ? C21 C22 1.545(3) . ? C21 H21 1.0000 . ? C22 C23 1.534(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.508(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.519(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C31 C32 1.528(3) . ? C31 C35 1.558(4) . ? C31 H31 1.0000 . ? C32 C33 1.532(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34B 1.463(10) . ? C33 C34A 1.644(14) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 H33C 0.9900 . ? C33 H33D 0.9900 . ? C34A C35 1.419(12) . ? C34A H34A 0.9900 . ? C34A H34B 0.9900 . ? C34B C35 1.588(9) . ? C34B H34C 0.9900 . ? C34B H34D 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 H35C 0.9900 . ? C35 H35D 0.9900 . ? C41 C46 1.397(3) . ? C41 C42 1.406(2) . ? C41 B 1.641(3) . ? C42 C43 1.391(3) . ? C42 H42 0.9500 . ? C43 C44 1.388(3) . ? C43 C47 1.499(3) . ? C44 C45 1.382(3) . ? C44 H44 0.9500 . ? C45 C46 1.394(3) . ? C45 C48 1.501(3) . ? C46 H46 0.9500 . ? C47 F41B 1.301(16) . ? C47 F42 1.328(3) . ? C47 F43 1.333(3) . ? C47 F41 1.374(8) . ? C48 F46B 1.31(3) . ? C48 F44 1.317(3) . ? C48 F45B 1.322(17) . ? C48 F45 1.323(7) . ? C48 F46 1.341(12) . ? C51 C56 1.397(2) . ? C51 C52 1.406(2) . ? C51 B 1.639(3) . ? C52 C53 1.386(3) . ? C52 H52 0.9500 . ? C53 C54 1.389(3) . ? C53 C57 1.502(3) . ? C54 C55 1.382(3) . ? C54 H54 0.9500 . ? C55 C56 1.402(2) . ? C55 C58 1.495(3) . ? C56 H56 0.9500 . ? C57 F51B 1.277(12) . ? C57 F52 1.311(10) . ? C57 F53 1.318(9) . ? C57 F53B 1.32(2) . ? C57 F51 1.339(7) . ? C57 F52B 1.342(16) . ? C58 F55 1.308(9) . ? C58 F56B 1.308(19) . ? C58 F56 1.330(9) . ? C58 F54 1.331(3) . ? C58 F55B 1.341(16) . ? C61 C62 1.401(3) . ? C61 C66 1.404(3) . ? C61 B 1.638(3) . ? C62 C63 1.392(3) . ? C62 H62 0.9500 . ? C63 C64 1.387(3) . ? C63 C67 1.504(3) . ? C64 C65 1.386(3) . ? C64 H64 0.9500 . ? C65 C66 1.389(3) . ? C65 C68 1.497(3) . ? C66 H66 0.9500 . ? C67 F63B 1.236(7) . ? C67 F61B 1.238(7) . ? C67 F61 1.297(4) . ? C67 F63 1.297(4) . ? C67 F62B 1.324(6) . ? C67 F62 1.327(4) . ? C68 F66B 1.17(2) . ? C68 F65B 1.25(2) . ? C68 F64B 1.307(17) . ? C68 F64 1.320(9) . ? C68 F66 1.366(10) . ? C68 F65 1.372(9) . ? C71 C76 1.395(2) . ? C71 C72 1.406(2) . ? C71 B 1.635(3) . ? C72 C73 1.388(3) . ? C72 H72 0.9500 . ? C73 C74 1.383(3) . ? C73 C77 1.505(3) . ? C74 C75 1.383(3) . ? C74 H74 0.9500 . ? C75 C76 1.394(2) . ? C75 C78 1.486(3) . ? C76 H76 0.9500 . ? C77 F73B 1.31(3) . ? C77 F71 1.332(3) . ? C77 F72 1.335(3) . ? C77 F73 1.353(14) . ? C78 F75 1.331(3) . ? C78 F74 1.331(2) . ? C78 F76 1.340(3) . ? 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 C13 Rh C14 38.47(11) . . ? C13 Rh P 83.03(7) . . ? C14 Rh P 82.93(7) . . ? C13 Rh C1 153.45(12) . . ? C14 Rh C1 166.61(11) . . ? P Rh C1 102.55(8) . . ? C13 Rh C4 102.75(10) . . ? C14 Rh C4 98.19(10) . . ? P Rh C4 172.10(7) . . ? C1 Rh C4 74.72(10) . . ? C13 Rh C6 163.09(10) . . ? C14 Rh C6 130.31(11) . . ? P Rh C6 110.28(8) . . ? C1 Rh C6 36.35(11) . . ? C4 Rh C6 63.08(10) . . ? C13 Rh C3 99.78(11) . . ? C14 Rh C3 117.72(11) . . ? P Rh C3 150.00(7) . . ? C1 Rh C3 62.61(12) . . ? C4 Rh C3 35.08(9) . . ? C6 Rh C3 74.13(12) . . ? C13 Rh C2 119.27(12) . . ? C14 Rh C2 150.27(12) . . ? P Rh C2 118.74(8) . . ? C1 Rh C2 35.50(12) . . ? C4 Rh C2 63.30(10) . . ? C6 Rh C2 64.35(12) . . ? C3 Rh C2 34.67(11) . . ? C13 Rh C5 128.34(10) . . ? C14 Rh C5 103.84(10) . . ? P Rh C5 136.78(7) . . ? C1 Rh C5 63.76(10) . . ? C4 Rh C5 35.35(10) . . ? C6 Rh C5 34.82(9) . . ? C3 Rh C5 62.96(11) . . ? C2 Rh C5 75.07(10) . . ? C31 P C11 111.20(12) . . ? C31 P C21 104.46(11) . . ? C11 P C21 107.18(12) . . ? C31 P Rh 121.17(8) . . ? C11 P Rh 98.02(8) . . ? C21 P Rh 114.16(8) . . ? F1 C1 C2 120.2(4) . . ? F1 C1 C6 117.2(4) . . ? C2 C1 C6 122.5(3) . . ? F1 C1 Rh 124.3(3) . . ? C2 C1 Rh 75.47(16) . . ? C6 C1 Rh 74.60(15) . . ? F1 C1 H1 2.4 . . ? C2 C1 H1 118.7 . . ? C6 C1 H1 118.7 . . ? Rh C1 H1 122.5 . . ? C3 C2 C1 117.3(3) . . ? C3 C2 Rh 72.62(15) . . ? C1 C2 Rh 69.02(15) . . ? C3 C2 H2 121.4 . . ? C1 C2 H2 121.4 . . ? Rh C2 H2 129.1 . . ? F3 C3 C2 119.2(3) . . ? F3 C3 C4 118.9(3) . . ? C2 C3 C4 121.8(3) . . ? F3 C3 Rh 131.5(3) . . ? C2 C3 Rh 72.70(16) . . ? C4 C3 Rh 71.68(15) . . ? F3 C3 H3 2.5 . . ? C2 C3 H3 119.1 . . ? C4 C3 H3 119.1 . . ? Rh C3 H3 129.0 . . ? C3 C4 C5 120.3(3) . . ? C3 C4 Rh 73.24(14) . . ? C5 C4 Rh 73.26(14) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? Rh C4 H4 125.4 . . ? C6 C5 C4 119.6(3) . . ? C6 C5 Rh 72.07(14) . . ? C4 C5 Rh 71.39(14) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? Rh C5 H5 128.5 . . ? C5 C6 C1 118.3(3) . . ? C5 C6 Rh 73.11(15) . . ? C1 C6 Rh 69.05(14) . . ? C5 C6 H6 120.8 . . ? C1 C6 H6 120.8 . . ? Rh C6 H6 129.2 . . ? C15 C11 C12 101.6(2) . . ? C15 C11 P 104.23(17) . . ? C12 C11 P 103.58(17) . . ? C15 C11 H11 115.2 . . ? C12 C11 H11 115.2 . . ? P C11 H11 115.2 . . ? C13 C12 C11 100.8(2) . . ? C13 C12 H12A 111.6 . . ? C11 C12 H12A 111.6 . . ? C13 C12 H12B 111.6 . . ? C11 C12 H12B 111.6 . . ? H12A C12 H12B 109.4 . . ? C14 C13 C12 108.6(2) . . ? C14 C13 Rh 70.86(14) . . ? C12 C13 Rh 114.40(16) . . ? C14 C13 H13 122.7(19) . . ? C12 C13 H13 123.1(19) . . ? Rh C13 H13 104.8(18) . . ? C13 C14 C15 109.4(2) . . ? C13 C14 Rh 70.67(14) . . ? C15 C14 Rh 114.63(16) . . ? C13 C14 H14 125.3(19) . . ? C15 C14 H14 119.3(19) . . ? Rh C14 H14 107.1(19) . . ? C14 C15 C11 100.5(2) . . ? C14 C15 H15A 111.7 . . ? C11 C15 H15A 111.7 . . ? C14 C15 H15B 111.7 . . ? C11 C15 H15B 111.7 . . ? H15A C15 H15B 109.5 . . ? C25 C21 C22 105.5(2) . . ? C25 C21 P 114.92(18) . . ? C22 C21 P 114.29(17) . . ? C25 C21 H21 107.2 . . ? C22 C21 H21 107.2 . . ? P C21 H21 107.2 . . ? C23 C22 C21 105.0(2) . . ? C23 C22 H22A 110.7 . . ? C21 C22 H22A 110.7 . . ? C23 C22 H22B 110.7 . . ? C21 C22 H22B 110.7 . . ? H22A C22 H22B 108.8 . . ? C24 C23 C22 105.7(2) . . ? C24 C23 H23A 110.6 . . ? C22 C23 H23A 110.6 . . ? C24 C23 H23B 110.6 . . ? C22 C23 H23B 110.6 . . ? H23A C23 H23B 108.7 . . ? C23 C24 C25 102.6(2) . . ? C23 C24 H24A 111.2 . . ? C25 C24 H24A 111.2 . . ? C23 C24 H24B 111.2 . . ? C25 C24 H24B 111.2 . . ? H24A C24 H24B 109.2 . . ? C24 C25 C21 102.9(2) . . ? C24 C25 H25A 111.2 . . ? C21 C25 H25A 111.2 . . ? C24 C25 H25B 111.2 . . ? C21 C25 H25B 111.2 . . ? H25A C25 H25B 109.1 . . ? C32 C31 C35 103.1(2) . . ? C32 C31 P 116.73(17) . . ? C35 C31 P 117.13(19) . . ? C32 C31 H31 106.4 . . ? C35 C31 H31 106.4 . . ? P C31 H31 106.4 . . ? C31 C32 C33 104.7(2) . . ? C31 C32 H32A 110.8 . . ? C33 C32 H32A 110.8 . . ? C31 C32 H32B 110.8 . . ? C33 C32 H32B 110.8 . . ? H32A C32 H32B 108.9 . . ? C34B C33 C32 108.1(4) . . ? C34B C33 C34A 26.3(5) . . ? C32 C33 C34A 100.5(5) . . ? C34B C33 H33A 127.2 . . ? C32 C33 H33A 111.7 . . ? C34A C33 H33A 111.7 . . ? C34B C33 H33B 85.7 . . ? C32 C33 H33B 111.7 . . ? C34A C33 H33B 111.7 . . ? H33A C33 H33B 109.4 . . ? C34B C33 H33C 110.1 . . ? C32 C33 H33C 110.1 . . ? C34A C33 H33C 134.9 . . ? H33A C33 H33C 87.3 . . ? H33B C33 H33C 25.9 . . ? C34B C33 H33D 110.1 . . ? C32 C33 H33D 110.1 . . ? C34A C33 H33D 90.4 . . ? H33A C33 H33D 22.7 . . ? H33B C33 H33D 127.3 . . ? H33C C33 H33D 108.4 . . ? C35 C34A C33 105.6(7) . . ? C35 C34A H34A 110.6 . . ? C33 C34A H34A 110.6 . . ? C35 C34A H34B 110.6 . . ? C33 C34A H34B 110.6 . . ? H34A C34A H34B 108.7 . . ? C33 C34B C35 106.4(5) . . ? C33 C34B H34C 110.5 . . ? C35 C34B H34C 110.5 . . ? C33 C34B H34D 110.5 . . ? C35 C34B H34D 110.5 . . ? H34C C34B H34D 108.6 . . ? C34A C35 C31 110.6(6) . . ? C34A C35 C34B 27.3(5) . . ? C31 C35 C34B 99.2(4) . . ? C34A C35 H35A 109.5 . . ? C31 C35 H35A 109.5 . . ? C34B C35 H35A 136.2 . . ? C34A C35 H35B 109.5 . . ? C31 C35 H35B 109.5 . . ? C34B C35 H35B 91.7 . . ? H35A C35 H35B 108.1 . . ? C34A C35 H35C 124.8 . . ? C31 C35 H35C 111.9 . . ? C34B C35 H35C 111.9 . . ? H35A C35 H35C 87.4 . . ? H35B C35 H35C 21.7 . . ? C34A C35 H35D 84.7 . . ? C31 C35 H35D 111.9 . . ? C34B C35 H35D 111.9 . . ? H35A C35 H35D 26.5 . . ? H35B C35 H35D 127.3 . . ? H35C C35 H35D 109.6 . . ? C46 C41 C42 116.03(16) . . ? C46 C41 B 121.77(16) . . ? C42 C41 B 121.90(16) . . ? C43 C42 C41 121.70(17) . . ? C43 C42 H42 119.2 . . ? C41 C42 H42 119.2 . . ? C44 C43 C42 120.98(18) . . ? C44 C43 C47 118.31(18) . . ? C42 C43 C47 120.70(18) . . ? C45 C44 C43 118.25(17) . . ? C45 C44 H44 120.9 . . ? C43 C44 H44 120.9 . . ? C44 C45 C46 120.70(18) . . ? C44 C45 C48 120.23(18) . . ? C46 C45 C48 119.02(18) . . ? C45 C46 C41 122.22(18) . . ? C45 C46 H46 118.9 . . ? C41 C46 H46 118.9 . . ? F41B C47 F42 89.9(6) . . ? F41B C47 F43 114.7(7) . . ? F42 C47 F43 105.3(2) . . ? F41B C47 F41 25.1(6) . . ? F42 C47 F41 114.5(3) . . ? F43 C47 F41 101.5(3) . . ? F41B C47 C43 118.3(7) . . ? F42 C47 C43 113.15(18) . . ? F43 C47 C43 112.56(19) . . ? F41 C47 C43 109.2(3) . . ? F46B C48 F44 93.9(9) . . ? F46B C48 F45B 119.2(14) . . ? F44 C48 F45B 98.0(8) . . ? F46B C48 F45 111.0(12) . . ? F44 C48 F45 108.4(4) . . ? F45B C48 F45 12.2(10) . . ? F46B C48 F46 18.2(13) . . ? F44 C48 F46 111.2(5) . . ? F45B C48 F46 109.4(9) . . ? F45 C48 F46 99.1(7) . . ? F46B C48 C45 116.1(13) . . ? F44 C48 C45 112.47(19) . . ? F45B C48 C45 113.3(7) . . ? F45 C48 C45 113.3(4) . . ? F46 C48 C45 111.7(6) . . ? C56 C51 C52 116.07(16) . . ? C56 C51 B 124.01(16) . . ? C52 C51 B 119.35(15) . . ? C53 C52 C51 122.20(17) . . ? C53 C52 H52 118.9 . . ? C51 C52 H52 118.9 . . ? C52 C53 C54 120.94(17) . . ? C52 C53 C57 121.09(17) . . ? C54 C53 C57 117.97(17) . . ? C55 C54 C53 118.01(17) . . ? C55 C54 H54 121.0 . . ? C53 C54 H54 121.0 . . ? C54 C55 C56 121.17(17) . . ? C54 C55 C58 119.10(17) . . ? C56 C55 C58 119.73(17) . . ? C51 C56 C55 121.60(17) . . ? C51 C56 H56 119.2 . . ? C55 C56 H56 119.2 . . ? F51B C57 F52 115.5(8) . . ? F51B C57 F53 92.4(9) . . ? F52 C57 F53 107.3(7) . . ? F51B C57 F53B 110.4(12) . . ? F52 C57 F53B 92.6(11) . . ? F53 C57 F53B 19.3(15) . . ? F51B C57 F51 12.4(9) . . ? F52 C57 F51 106.2(6) . . ? F53 C57 F51 103.5(6) . . ? F53B C57 F51 120.6(10) . . ? F51B C57 F52B 105.2(11) . . ? F52 C57 F52B 14.4(12) . . ? F53 C57 F52B 119.3(10) . . ? F53B C57 F52B 106.2(13) . . ? F51 C57 F52B 94.7(9) . . ? F51B C57 C53 113.5(8) . . ? F52 C57 C53 112.2(5) . . ? F53 C57 C53 114.3(5) . . ? F53B C57 C53 110.7(8) . . ? F51 C57 C53 112.5(4) . . ? F52B C57 C53 110.4(9) . . ? F55 C58 F56B 111.5(13) . . ? F55 C58 F56 97.4(8) . . ? F56B C58 F56 14.9(18) . . ? F55 C58 F54 109.5(5) . . ? F56B C58 F54 98.0(11) . . ? F56 C58 F54 108.1(5) . . ? F55 C58 F55B 14.9(14) . . ? F56B C58 F55B 124.1(15) . . ? F56 C58 F55B 110.7(11) . . ? F54 C58 F55B 98.2(11) . . ? F55 C58 C55 113.9(5) . . ? F56B C58 C55 109.9(10) . . ? F56 C58 C55 113.9(5) . . ? F54 C58 C55 112.92(17) . . ? F55B C58 C55 111.8(10) . . ? C62 C61 C66 115.40(16) . . ? C62 C61 B 122.90(16) . . ? C66 C61 B 121.35(16) . . ? C63 C62 C61 122.42(18) . . ? C63 C62 H62 118.8 . . ? C61 C62 H62 118.8 . . ? C64 C63 C62 120.90(18) . . ? C64 C63 C67 119.73(18) . . ? C62 C63 C67 119.37(19) . . ? C65 C64 C63 117.78(18) . . ? C65 C64 H64 121.1 . . ? C63 C64 H64 121.1 . . ? C64 C65 C66 121.14(18) . . ? C64 C65 C68 120.79(19) . . ? C66 C65 C68 118.07(19) . . ? C65 C66 C61 122.26(18) . . ? C65 C66 H66 118.9 . . ? C61 C66 H66 118.9 . . ? F63B C67 F61B 107.6(9) . . ? F63B C67 F61 50.2(10) . . ? F61B C67 F61 132.4(4) . . ? F63B C67 F63 129.9(4) . . ? F61B C67 F63 48.1(9) . . ? F61 C67 F63 108.8(4) . . ? F63B C67 F62B 104.2(9) . . ? F61B C67 F62B 103.9(8) . . ? F61 C67 F62B 57.4(7) . . ? F63 C67 F62B 58.3(7) . . ? F63B C67 F62 55.3(10) . . ? F61B C67 F62 59.3(10) . . ? F61 C67 F62 103.4(3) . . ? F63 C67 F62 104.3(3) . . ? F62B C67 F62 138.1(4) . . ? F63B C67 C63 115.8(4) . . ? F61B C67 C63 114.2(4) . . ? F61 C67 C63 113.4(2) . . ? F63 C67 C63 114.2(3) . . ? F62B C67 C63 110.1(3) . . ? F62 C67 C63 111.8(2) . . ? F66B C68 F65B 102.0(16) . . ? F66B C68 F64B 109.1(16) . . ? F65B C68 F64B 104.0(13) . . ? F66B C68 F64 95.6(12) . . ? F65B C68 F64 115.5(10) . . ? F64B C68 F64 15.5(17) . . ? F66B C68 F66 10.9(14) . . ? F65B C68 F66 94.3(11) . . ? F64B C68 F66 118.8(12) . . ? F64 C68 F66 106.0(7) . . ? F66B C68 F65 113.2(13) . . ? F65B C68 F65 13.3(12) . . ? F64B C68 F65 93.1(11) . . ? F64 C68 F65 106.0(6) . . ? F66 C68 F65 106.4(6) . . ? F66B C68 C65 115.1(10) . . ? F65B C68 C65 112.8(9) . . ? F64B C68 C65 112.8(11) . . ? F64 C68 C65 114.1(5) . . ? F66 C68 C65 112.2(4) . . ? F65 C68 C65 111.5(4) . . ? C76 C71 C72 115.61(16) . . ? C76 C71 B 121.61(15) . . ? C72 C71 B 122.22(16) . . ? C73 C72 C71 121.95(17) . . ? C73 C72 H72 119.0 . . ? C71 C72 H72 119.0 . . ? C74 C73 C72 121.24(17) . . ? C74 C73 C77 119.25(17) . . ? C72 C73 C77 119.51(18) . . ? C73 C74 C75 118.05(17) . . ? C73 C74 H74 121.0 . . ? C75 C74 H74 121.0 . . ? C74 C75 C76 120.67(17) . . ? C74 C75 C78 120.22(17) . . ? C76 C75 C78 119.11(17) . . ? C75 C76 C71 122.48(16) . . ? C75 C76 H76 118.8 . . ? C71 C76 H76 118.8 . . ? F73B C77 F71 118.5(11) . . ? F73B C77 F72 94.0(14) . . ? F71 C77 F72 104.83(19) . . ? F73B C77 F73 21.7(17) . . ? F71 C77 F73 101.9(6) . . ? F72 C77 F73 113.0(7) . . ? F73B C77 C73 112.7(13) . . ? F71 C77 C73 112.3(2) . . ? F72 C77 C73 112.68(19) . . ? F73 C77 C73 111.5(7) . . ? F75 C78 F74 106.68(19) . . ? F75 C78 F76 104.7(2) . . ? F74 C78 F76 105.95(18) . . ? F75 C78 C75 112.62(19) . . ? F74 C78 C75 113.62(17) . . ? F76 C78 C75 112.58(18) . . ? C71 B C61 102.98(14) . . ? C71 B C51 111.64(14) . . ? C61 B C51 114.28(14) . . ? C71 B C41 113.21(14) . . ? C61 B C41 112.07(15) . . ? C51 B C41 103.04(14) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 29.59 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.667 _refine_diff_density_min -0.816 _refine_diff_density_rms 0.084 data_h06asw4 _database_code_depnum_ccdc_archive 'CCDC 610376' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 3' _chemical_melting_point ? _chemical_formula_moiety 'C21 H31 P Rh, C32 H12 B F24' _chemical_formula_sum 'C53 H43 B F24 P Rh' _chemical_formula_weight 1280.56 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' Rh Rh -1.1178 0.9187 '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' F F 0.0171 0.0103 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.5367(1) _cell_length_b 16.4391(1) _cell_length_c 34.2824(2) _cell_angle_alpha 90.00 _cell_angle_beta 106.5315(3) _cell_angle_gamma 90.00 _cell_volume 10555.20(11) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 141898 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 31.507 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.43 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.612 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5136 _exptl_absorpt_coefficient_mu 0.476 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min 0.8144 _exptl_absorpt_correction_T_max 0.8215 _exptl_absorpt_process_details ? _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 graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '1490 1.0 degree images with \f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 147742 _diffrn_reflns_av_R_equivalents 0.0475 _diffrn_reflns_av_sigmaI/netI 0.0316 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 3.70 _diffrn_reflns_theta_max 31.47 _reflns_number_total 17437 _reflns_number_gt 13370 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius program suite version 1.9 (1997)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement ; SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick, Institut f. Anorg. Chemie der Universitat, Tammanstrasse 4, D-3400 Gottingen, Germany, 1998. ; _computing_molecular_graphics 'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material 'SHELX97-2, G. M. Sheldrick' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+9.2200P] 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 17437 _refine_ls_number_parameters 956 _refine_ls_number_restraints 32 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0941 _refine_ls_wR_factor_gt 0.0859 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.031 _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 Rh Rh 0.184536(7) 0.184885(7) 0.852617(4) 0.02826(4) Uani 1 1 d . . . P P 0.29691(18) 0.15113(18) 0.85820(8) 0.0266(3) Uani 0.807(4) 1 d P A 1 P1B P 0.3002(8) 0.1583(8) 0.8499(3) 0.0328(16) Uani 0.193(4) 1 d PD A 2 C1 C 0.12087(11) 0.07270(13) 0.86390(8) 0.0485(5) Uani 1 1 d . A . H1 H 0.1372 0.0264 0.8806 0.058 Uiso 1 1 calc R . . C2 C 0.09380(11) 0.13944(14) 0.87927(7) 0.0473(5) Uani 1 1 d . A . H2 H 0.0919 0.1396 0.9067 0.057 Uiso 1 1 calc R . . C3 C 0.06906(11) 0.20719(14) 0.85395(7) 0.0468(5) Uani 1 1 d . A . H3 H 0.0530 0.2543 0.8648 0.056 Uiso 1 1 calc R . . C4 C 0.06802(11) 0.20563(15) 0.81274(7) 0.0490(5) Uani 1 1 d . A . H4 H 0.0489 0.2503 0.7955 0.059 Uiso 1 1 calc R . . C5 C 0.09508(11) 0.13858(15) 0.79719(7) 0.0502(5) Uani 1 1 d . A . H5 H 0.0939 0.1368 0.7693 0.060 Uiso 1 1 calc R . . C6 C 0.12394(11) 0.07410(13) 0.82308(7) 0.0484(5) Uani 1 1 d . A . H6 H 0.1461 0.0303 0.8132 0.058 Uiso 1 1 calc R . . C11 C 0.3376(4) 0.2476(6) 0.8765(2) 0.0405(14) Uani 0.807(4) 1 d P A 1 H11 H 0.3906 0.2489 0.8820 0.049 Uiso 0.807(4) 1 calc PR A 1 C12 C 0.2970(2) 0.3105(3) 0.84467(19) 0.0489(11) Uani 0.807(4) 1 d P A 1 H12A H 0.3179 0.3656 0.8504 0.059 Uiso 0.807(4) 1 calc PR A 1 H12B H 0.2956 0.2943 0.8166 0.059 Uiso 0.807(4) 1 calc PR A 1 C13 C 0.2240(3) 0.3056(3) 0.85158(14) 0.0414(9) Uani 0.807(4) 1 d P A 1 C14 C 0.2321(2) 0.2808(2) 0.89213(16) 0.0407(9) Uani 0.807(4) 1 d P A 1 C15 C 0.3107(2) 0.2689(2) 0.91361(13) 0.0471(8) Uani 0.807(4) 1 d P A 1 H15A H 0.3188 0.2237 0.9335 0.057 Uiso 0.807(4) 1 calc PR A 1 H15B H 0.3331 0.3192 0.9274 0.057 Uiso 0.807(4) 1 calc PR A 1 C11B C 0.3478(15) 0.255(2) 0.8766(9) 0.042(7) Uani 0.193(4) 1 d PD A 2 H11B H 0.3995 0.2625 0.8785 0.051 Uiso 0.193(4) 1 calc PR A 2 C12B C 0.2957(13) 0.3228(15) 0.8555(8) 0.073(9) Uani 0.193(4) 1 d PD A 2 H12C H 0.3147 0.3774 0.8650 0.087 Uiso 0.193(4) 1 calc PR A 2 H12D H 0.2860 0.3201 0.8255 0.087 Uiso 0.193(4) 1 calc PR A 2 C13B C 0.2290(10) 0.3041(12) 0.8681(6) 0.041(5) Uani 0.193(4) 1 d PD A 2 H13B H 0.1818 0.3197 0.8536 0.049 Uiso 0.193(4) 1 calc PR A 2 C14B C 0.2486(9) 0.2603(13) 0.9044(6) 0.053(5) Uani 0.193(4) 1 d PD A 2 H14B H 0.2167 0.2434 0.9192 0.064 Uiso 0.193(4) 1 calc PR A 2 C15B C 0.3275(9) 0.2440(12) 0.9167(6) 0.075(7) Uani 0.193(4) 1 d PD A 2 H15C H 0.3382 0.1880 0.9273 0.090 Uiso 0.193(4) 1 calc PR A 2 H15D H 0.3535 0.2831 0.9376 0.090 Uiso 0.193(4) 1 calc PR A 2 C21 C 0.32371(12) 0.11631(16) 0.81353(7) 0.0369(6) Uani 0.807(4) 1 d P A 1 H21 H 0.3349 0.0571 0.8180 0.044 Uiso 0.807(4) 1 calc PR A 1 C21B C 0.3150(4) 0.1711(5) 0.8013(3) 0.041(3) Uani 0.193(4) 1 d PD A 2 H21B H 0.3045 0.2291 0.7931 0.049 Uiso 0.193(4) 1 calc PR A 2 C22 C 0.26830(13) 0.12252(19) 0.77184(6) 0.0586(6) Uani 1 1 d D . . H22A H 0.2450 0.1766 0.7681 0.070 Uiso 0.807(4) 1 calc PR A 1 H22B H 0.2312 0.0800 0.7687 0.070 Uiso 0.807(4) 1 calc PR A 1 H22C H 0.2245 0.1542 0.7592 0.070 Uiso 0.193(4) 1 d PR A 2 H22D H 0.2544 0.0695 0.7810 0.070 Uiso 0.193(4) 1 d PR A 2 C23 C 0.31148(15) 0.1098(2) 0.74140(7) 0.0669(7) Uani 1 1 d . A . H23A H 0.3084 0.0524 0.7323 0.080 Uiso 1 1 calc R . . H23B H 0.2931 0.1451 0.7173 0.080 Uiso 1 1 calc R . . C24 C 0.38694(19) 0.1317(4) 0.76339(10) 0.1294(19) Uani 1 1 d . . . H24A H 0.4184 0.0843 0.7637 0.155 Uiso 1 1 calc R A . H24B H 0.4030 0.1768 0.7490 0.155 Uiso 1 1 calc R . . C25 C 0.39206(12) 0.15652(19) 0.80564(9) 0.0631(7) Uani 1 1 d D A . H25A H 0.3909 0.2165 0.8081 0.076 Uiso 0.807(4) 1 calc PR A 1 H25B H 0.4364 0.1356 0.8249 0.076 Uiso 0.807(4) 1 calc PR A 1 H25C H 0.4191 0.2080 0.8127 0.076 Uiso 0.193(4) 1 d PR A 2 H25D H 0.4161 0.1139 0.8251 0.076 Uiso 0.193(4) 1 d PR A 2 C31 C 0.33586(12) 0.07583(13) 0.89769(7) 0.0332(5) Uani 0.807(4) 1 d P A 1 H31 H 0.3252 0.0939 0.9232 0.040 Uiso 0.807(4) 1 calc PR A 1 C31B C 0.3456(4) 0.0615(5) 0.8717(3) 0.048(3) Uani 0.193(4) 1 d PD A 2 H31B H 0.3599 0.0360 0.8487 0.058 Uiso 0.193(4) 1 calc PR A 2 C32 C 0.30614(13) -0.00914(13) 0.88824(7) 0.0479(5) Uani 1 1 d D . . H32A H 0.2881 -0.0176 0.8585 0.057 Uiso 0.807(4) 1 calc PR A 1 H32B H 0.2666 -0.0186 0.9005 0.057 Uiso 0.807(4) 1 calc PR A 1 H32C H 0.2840 0.0116 0.9089 0.057 Uiso 0.193(4) 1 d PR A 2 H32D H 0.2693 -0.0357 0.8659 0.057 Uiso 0.193(4) 1 d PR A 2 C33 C 0.36816(19) -0.06553(17) 0.90675(10) 0.0883(11) Uani 1 1 d . A . H33A H 0.3550 -0.1047 0.9253 0.106 Uiso 1 1 calc R . . H33B H 0.3811 -0.0964 0.8851 0.106 Uiso 1 1 calc R . . C34 C 0.42981(16) -0.01409(17) 0.92978(8) 0.0696(7) Uani 1 1 d . . . H34A H 0.4758 -0.0384 0.9291 0.083 Uiso 1 1 calc R A . H34B H 0.4298 -0.0074 0.9585 0.083 Uiso 1 1 calc R . . C35 C 0.41744(12) 0.06663(15) 0.90753(8) 0.0546(6) Uani 1 1 d D A . H35A H 0.4329 0.0647 0.8824 0.066 Uiso 0.807(4) 1 calc PR A 1 H35B H 0.4427 0.1115 0.9251 0.066 Uiso 0.807(4) 1 calc PR A 1 H35C H 0.4578 0.0791 0.8964 0.066 Uiso 0.193(4) 1 d PR A 2 H35D H 0.4136 0.1108 0.9264 0.066 Uiso 0.193(4) 1 d PR A 2 C41 C 0.38571(7) 0.68667(8) 0.93723(4) 0.0189(2) Uani 1 1 d . . . C42 C 0.45559(7) 0.71148(9) 0.94068(4) 0.0214(3) Uani 1 1 d . . . H42 H 0.4797 0.6888 0.9228 0.026 Uiso 1 1 calc R . . C43 C 0.49097(7) 0.76832(9) 0.96942(4) 0.0220(3) Uani 1 1 d . . . C44 C 0.45809(8) 0.80263(9) 0.99632(5) 0.0245(3) Uani 1 1 d . . . H44 H 0.4820 0.8417 1.0158 0.029 Uiso 1 1 calc R . . C45 C 0.38933(8) 0.77817(9) 0.99385(5) 0.0264(3) Uani 1 1 d . B . C46 C 0.35362(8) 0.72152(9) 0.96499(5) 0.0239(3) Uani 1 1 d . . . H46 H 0.3063 0.7061 0.9641 0.029 Uiso 1 1 calc R . . C47 C 0.56527(9) 0.79182(11) 0.97110(6) 0.0336(4) Uani 1 1 d . . . C48 C 0.35159(10) 0.81469(12) 1.02226(7) 0.0426(5) Uani 1 1 d . . . C51 C 0.28098(7) 0.57337(8) 0.90984(4) 0.0198(2) Uani 1 1 d . . . C52 C 0.29428(8) 0.53452(8) 0.94774(4) 0.0223(3) Uani 1 1 d . . . H52 H 0.3375 0.5459 0.9682 0.027 Uiso 1 1 calc R . . C53 C 0.24603(8) 0.47986(9) 0.95617(5) 0.0249(3) Uani 1 1 d . B . C54 C 0.18107(8) 0.46390(9) 0.92754(5) 0.0272(3) Uani 1 1 d . . . H54 H 0.1471 0.4286 0.9337 0.033 Uiso 1 1 calc R . . C55 C 0.16734(8) 0.50076(9) 0.88994(5) 0.0255(3) Uani 1 1 d . B . C56 C 0.21669(8) 0.55324(9) 0.88106(5) 0.0230(3) Uani 1 1 d . . . H56 H 0.2064 0.5762 0.8546 0.028 Uiso 1 1 calc R . . C57 C 0.26256(11) 0.43840(11) 0.99668(6) 0.0378(4) Uani 1 1 d . . . C58 C 0.09771(9) 0.48676(11) 0.85844(6) 0.0373(4) Uani 1 1 d . . . C61 C 0.30630(7) 0.69853(8) 0.86394(4) 0.0205(3) Uani 1 1 d . . . C62 C 0.23960(8) 0.73333(9) 0.86112(5) 0.0237(3) Uani 1 1 d . . . H62 H 0.2135 0.7148 0.8789 0.028 Uiso 1 1 calc R . . C63 C 0.21031(8) 0.79395(9) 0.83311(5) 0.0265(3) Uani 1 1 d . B . C64 C 0.24734(9) 0.82486(9) 0.80733(5) 0.0290(3) Uani 1 1 d . . . H64 H 0.2271 0.8658 0.7879 0.035 Uiso 1 1 calc R . . C65 C 0.31489(9) 0.79398(9) 0.81083(5) 0.0259(3) Uani 1 1 d . B . C66 C 0.34332(8) 0.73194(9) 0.83823(4) 0.0230(3) Uani 1 1 d . . . H66 H 0.3894 0.7115 0.8396 0.028 Uiso 1 1 calc R . . C67 C 0.13770(10) 0.82482(11) 0.83125(6) 0.0384(4) Uani 1 1 d . . . C68 C 0.35843(11) 0.82919(11) 0.78532(6) 0.0366(4) Uani 1 1 d . . . C71 C 0.39315(7) 0.56479(8) 0.88527(4) 0.0196(2) Uani 1 1 d . . . C72 C 0.38426(8) 0.54084(8) 0.84503(4) 0.0213(3) Uani 1 1 d . . . H72 H 0.3510 0.5692 0.8237 0.026 Uiso 1 1 calc R . . C73 C 0.42310(8) 0.47617(9) 0.83535(4) 0.0231(3) Uani 1 1 d . B . C74 C 0.47102(8) 0.43241(9) 0.86534(5) 0.0249(3) Uani 1 1 d . . . H74 H 0.4970 0.3883 0.8587 0.030 Uiso 1 1 calc R . . C75 C 0.48010(8) 0.45467(9) 0.90552(5) 0.0249(3) Uani 1 1 d . B . C76 C 0.44285(8) 0.51989(9) 0.91520(4) 0.0232(3) Uani 1 1 d . . . H76 H 0.4512 0.5346 0.9430 0.028 Uiso 1 1 calc R . . C77 C 0.41194(10) 0.45360(10) 0.79179(5) 0.0324(3) Uani 1 1 d . . . C78 C 0.52998(10) 0.40527(11) 0.93819(5) 0.0357(4) Uani 1 1 d . . . B1 B 0.34143(8) 0.63079(9) 0.89890(5) 0.0191(3) Uani 1 1 d . . . F41 F 0.57092(7) 0.81241(9) 0.93418(4) 0.0628(4) Uani 1 1 d . . . F42 F 0.61181(6) 0.73173(9) 0.98341(5) 0.0660(4) Uani 1 1 d . . . F43 F 0.58970(6) 0.85544(8) 0.99513(4) 0.0537(3) Uani 1 1 d . . . F44 F 0.3996(4) 0.8454(5) 1.0562(2) 0.0637(19) Uani 0.367(8) 1 d P B 1 F44B F 0.3854(3) 0.8809(3) 1.0412(2) 0.0861(18) Uani 0.633(8) 1 d P B 2 F45 F 0.33084(8) 0.75938(10) 1.04475(4) 0.0648(4) Uani 1 1 d . B . F46 F 0.29143(8) 0.85200(9) 1.00219(5) 0.0672(4) Uani 1 1 d . B . F51 F 0.33202(8) 0.43805(10) 1.01639(4) 0.0794(5) Uani 1 1 d . B . F52A F 0.2393(4) 0.4747(5) 1.0240(2) 0.081(2) Uani 0.633(8) 1 d P B 1 F52B F 0.2118(5) 0.4681(8) 1.0160(3) 0.053(2) Uani 0.367(8) 1 d P B 2 F53 F 0.24333(7) 0.36049(7) 0.99368(4) 0.0487(3) Uani 1 1 d . B . F54 F 0.0696(3) 0.4152(3) 0.8630(2) 0.0730(16) Uani 0.633(8) 1 d P B 1 F55 F 0.0514(4) 0.5426(4) 0.8573(3) 0.098(3) Uani 0.633(8) 1 d P B 1 F56 F 0.1039(3) 0.4819(4) 0.82086(16) 0.0774(18) Uani 0.633(8) 1 d P B 1 F54B F 0.0522(6) 0.4393(8) 0.8690(4) 0.108(5) Uani 0.367(8) 1 d PU B 2 F56B F 0.1045(5) 0.4607(6) 0.8240(3) 0.088(4) Uani 0.367(8) 1 d P B 2 F55B F 0.0606(7) 0.5536(7) 0.8474(5) 0.098(4) Uani 0.367(8) 1 d P B 2 F61 F 0.1398(3) 0.8701(3) 0.86502(16) 0.0578(11) Uani 0.633(8) 1 d P B 1 F62 F 0.0907(3) 0.7686(3) 0.8306(2) 0.0642(13) Uani 0.633(8) 1 d P B 1 F63 F 0.1117(4) 0.8762(4) 0.80105(17) 0.0616(15) Uani 0.633(8) 1 d P B 1 F61B F 0.1277(7) 0.8411(11) 0.8649(3) 0.151(6) Uani 0.367(8) 1 d P B 2 F62B F 0.0892(7) 0.7700(8) 0.8138(7) 0.148(7) Uani 0.367(8) 1 d P B 2 F63B F 0.1157(7) 0.8858(6) 0.8078(4) 0.076(3) Uani 0.367(8) 1 d P B 2 F64 F 0.3913(4) 0.8960(3) 0.80102(18) 0.115(2) Uani 0.633(8) 1 d P B 1 F65 F 0.4043(3) 0.7805(3) 0.77810(18) 0.092(2) Uani 0.633(8) 1 d P B 1 F66 F 0.3180(2) 0.8529(4) 0.74871(12) 0.0874(17) Uani 0.633(8) 1 d P B 1 F65B F 0.3767(7) 0.7762(5) 0.7627(3) 0.104(4) Uani 0.367(8) 1 d P B 2 F64B F 0.4217(3) 0.8539(6) 0.80688(17) 0.067(2) Uani 0.367(8) 1 d P B 2 F66B F 0.3317(4) 0.8892(6) 0.7638(4) 0.090(3) Uani 0.367(8) 1 d PU B 2 F71 F 0.4252(4) 0.3761(4) 0.7871(2) 0.078(2) Uani 0.633(8) 1 d P B 1 F72 F 0.4524(4) 0.4959(5) 0.7741(3) 0.075(2) Uani 0.633(8) 1 d P B 1 F73 F 0.3472(3) 0.4658(5) 0.7682(2) 0.0625(19) Uani 0.633(8) 1 d P B 1 F71B F 0.4451(6) 0.3885(7) 0.7860(4) 0.074(4) Uani 0.367(8) 1 d P B 2 F72B F 0.4324(9) 0.5111(9) 0.7718(5) 0.082(4) Uani 0.367(8) 1 d P B 2 F73B F 0.3415(7) 0.4435(9) 0.7733(4) 0.074(4) Uani 0.367(8) 1 d P B 2 F74 F 0.5149(5) 0.3277(5) 0.9350(3) 0.084(2) Uani 0.633(8) 1 d P B 1 F75 F 0.5981(3) 0.4123(5) 0.9376(2) 0.0637(16) Uani 0.633(8) 1 d P B 1 F76 F 0.5326(4) 0.4278(6) 0.9756(3) 0.0631(16) Uani 0.633(8) 1 d P B 1 F76B F 0.5130(9) 0.4108(11) 0.9731(4) 0.088(5) Uani 0.367(8) 1 d PU B 2 F75B F 0.5959(6) 0.4217(7) 0.9440(4) 0.070(3) Uani 0.367(8) 1 d P B 2 F74B F 0.5243(8) 0.3258(8) 0.9279(4) 0.050(2) Uani 0.367(8) 1 d P B 2 H13 H 0.1875(16) 0.3405(19) 0.8373(9) 0.051(8) Uiso 0.807(4) 1 d P A 1 H14 H 0.2003(19) 0.293(2) 0.9080(11) 0.069(10) Uiso 0.807(4) 1 d P A 1 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 Rh 0.03189(7) 0.02667(6) 0.02933(7) -0.00343(5) 0.01375(5) 0.00019(5) P 0.0278(5) 0.0265(5) 0.0261(8) -0.0015(5) 0.0089(5) 0.0009(3) P1B 0.0302(19) 0.035(3) 0.034(4) -0.004(2) 0.010(3) -0.0011(18) C1 0.0451(11) 0.0396(10) 0.0681(14) 0.0011(9) 0.0277(10) -0.0094(8) C2 0.0426(10) 0.0553(12) 0.0537(12) -0.0010(10) 0.0291(10) -0.0034(9) C3 0.0342(9) 0.0562(12) 0.0547(13) -0.0044(10) 0.0204(9) 0.0062(9) C4 0.0330(9) 0.0646(13) 0.0470(12) 0.0005(10) 0.0073(8) 0.0056(9) C5 0.0402(11) 0.0684(14) 0.0396(11) -0.0139(10) 0.0073(9) -0.0070(10) C6 0.0414(10) 0.0441(11) 0.0630(14) -0.0210(10) 0.0203(10) -0.0128(8) C11 0.0335(19) 0.031(2) 0.055(3) -0.0030(19) 0.0099(16) -0.010(2) C12 0.0419(17) 0.0262(16) 0.082(3) 0.0076(19) 0.0236(17) -0.0043(12) C13 0.0461(16) 0.0237(13) 0.057(3) 0.002(2) 0.019(2) 0.0028(10) C14 0.0435(18) 0.0289(18) 0.051(3) -0.0156(16) 0.016(2) -0.0005(14) C15 0.048(2) 0.0400(18) 0.0496(17) -0.0233(14) 0.0083(15) -0.0026(14) C11B 0.040(11) 0.037(10) 0.054(11) -0.020(7) 0.019(8) -0.020(7) C12B 0.094(16) 0.039(10) 0.099(19) -0.001(10) 0.052(13) 0.009(8) C13B 0.049(8) 0.023(6) 0.064(13) -0.010(10) 0.034(11) -0.001(5) C14B 0.060(11) 0.062(13) 0.035(9) -0.023(7) 0.008(7) 0.009(8) C15B 0.035(8) 0.082(14) 0.102(14) -0.077(12) 0.010(8) 0.000(8) C21 0.0385(12) 0.0461(14) 0.0290(11) 0.0051(9) 0.0145(9) 0.0110(10) C21B 0.052(6) 0.038(5) 0.043(6) 0.013(4) 0.030(5) 0.014(4) C22 0.0499(12) 0.0966(19) 0.0304(10) 0.0061(11) 0.0130(9) 0.0076(12) C23 0.0730(17) 0.100(2) 0.0337(11) 0.0155(12) 0.0247(11) 0.0201(15) C24 0.073(2) 0.271(6) 0.0564(19) 0.008(3) 0.0383(17) -0.012(3) C25 0.0393(11) 0.0870(18) 0.0706(16) 0.0063(14) 0.0279(11) 0.0083(12) C31 0.0415(12) 0.0332(10) 0.0241(10) 0.0009(8) 0.0079(9) 0.0061(8) C31B 0.054(6) 0.045(6) 0.047(7) 0.003(5) 0.016(5) 0.012(5) C32 0.0620(13) 0.0436(11) 0.0372(10) 0.0060(8) 0.0125(9) 0.0011(9) C33 0.108(3) 0.0459(14) 0.083(2) 0.0090(14) -0.0172(18) 0.0180(15) C34 0.0742(17) 0.0711(17) 0.0554(15) 0.0131(13) 0.0056(13) 0.0274(14) C35 0.0432(11) 0.0577(13) 0.0532(13) 0.0068(10) -0.0023(10) 0.0094(10) C41 0.0200(6) 0.0179(5) 0.0199(6) 0.0018(5) 0.0075(5) 0.0008(5) C42 0.0217(6) 0.0236(6) 0.0215(7) -0.0009(5) 0.0102(5) -0.0006(5) C43 0.0210(6) 0.0233(6) 0.0221(7) 0.0007(5) 0.0069(5) -0.0021(5) C44 0.0249(7) 0.0225(7) 0.0259(7) -0.0035(5) 0.0070(6) -0.0011(5) C45 0.0265(7) 0.0260(7) 0.0304(8) -0.0077(6) 0.0137(6) 0.0005(6) C46 0.0207(6) 0.0250(7) 0.0291(7) -0.0044(6) 0.0120(6) -0.0007(5) C47 0.0263(8) 0.0410(9) 0.0360(9) -0.0104(7) 0.0130(7) -0.0099(7) C48 0.0357(9) 0.0483(11) 0.0502(11) -0.0257(9) 0.0224(8) -0.0061(8) C51 0.0203(6) 0.0185(6) 0.0221(6) -0.0021(5) 0.0085(5) 0.0013(5) C52 0.0240(6) 0.0215(6) 0.0225(7) -0.0004(5) 0.0086(5) -0.0012(5) C53 0.0311(7) 0.0198(6) 0.0269(7) -0.0003(5) 0.0134(6) -0.0014(5) C54 0.0275(7) 0.0215(6) 0.0365(8) -0.0014(6) 0.0153(6) -0.0041(5) C55 0.0214(6) 0.0214(6) 0.0332(8) -0.0033(6) 0.0068(6) -0.0008(5) C56 0.0225(6) 0.0227(6) 0.0240(7) -0.0008(5) 0.0070(5) -0.0004(5) C57 0.0494(11) 0.0330(8) 0.0334(9) 0.0066(7) 0.0157(8) -0.0079(7) C58 0.0259(8) 0.0360(9) 0.0463(11) 0.0000(8) 0.0043(7) -0.0053(7) C61 0.0224(6) 0.0190(6) 0.0201(6) -0.0010(5) 0.0064(5) 0.0006(5) C62 0.0258(7) 0.0230(6) 0.0238(7) 0.0011(5) 0.0095(6) 0.0025(5) C63 0.0282(7) 0.0247(7) 0.0269(7) 0.0016(6) 0.0083(6) 0.0065(6) C64 0.0352(8) 0.0245(7) 0.0268(8) 0.0057(6) 0.0078(6) 0.0048(6) C65 0.0320(8) 0.0234(6) 0.0242(7) 0.0013(5) 0.0111(6) -0.0019(6) C66 0.0243(7) 0.0224(6) 0.0232(7) -0.0006(5) 0.0085(5) -0.0007(5) C67 0.0350(9) 0.0377(9) 0.0444(10) 0.0116(8) 0.0144(8) 0.0135(7) C68 0.0437(10) 0.0361(9) 0.0332(9) 0.0092(7) 0.0165(8) -0.0008(7) C71 0.0196(6) 0.0196(6) 0.0208(6) 0.0004(5) 0.0076(5) -0.0004(5) C72 0.0230(6) 0.0209(6) 0.0204(6) 0.0007(5) 0.0070(5) 0.0013(5) C73 0.0264(7) 0.0241(6) 0.0207(7) -0.0027(5) 0.0096(5) 0.0002(5) C74 0.0245(7) 0.0252(7) 0.0270(7) -0.0008(6) 0.0106(6) 0.0044(5) C75 0.0230(7) 0.0271(7) 0.0238(7) 0.0026(5) 0.0053(5) 0.0051(5) C76 0.0240(7) 0.0256(7) 0.0203(7) 0.0000(5) 0.0069(5) 0.0019(5) C77 0.0413(9) 0.0320(8) 0.0251(8) -0.0033(6) 0.0114(7) 0.0076(7) C78 0.0375(9) 0.0363(9) 0.0300(8) 0.0024(7) 0.0040(7) 0.0133(7) B1 0.0186(7) 0.0204(6) 0.0198(7) 0.0002(5) 0.0079(6) 0.0010(5) F41 0.0578(8) 0.0943(11) 0.0461(7) -0.0153(7) 0.0307(6) -0.0467(7) F42 0.0242(5) 0.0666(9) 0.1043(12) -0.0058(8) 0.0138(6) 0.0056(5) F43 0.0369(6) 0.0645(8) 0.0639(8) -0.0349(6) 0.0211(6) -0.0275(6) F44 0.053(3) 0.090(5) 0.056(3) -0.055(3) 0.030(3) -0.019(3) F44B 0.062(2) 0.085(3) 0.127(4) -0.084(3) 0.053(3) -0.028(2) F45 0.0759(9) 0.0859(10) 0.0497(7) 0.0115(7) 0.0455(7) 0.0298(8) F46 0.0763(9) 0.0593(8) 0.0842(10) 0.0094(7) 0.0524(8) 0.0379(7) F51 0.0667(9) 0.0952(11) 0.0546(8) 0.0442(8) -0.0178(7) -0.0412(8) F52A 0.149(6) 0.069(4) 0.041(3) 0.018(2) 0.051(4) 0.043(4) F52B 0.092(5) 0.045(3) 0.037(4) 0.004(3) 0.042(4) -0.007(4) F53 0.0541(7) 0.0337(6) 0.0561(7) 0.0183(5) 0.0119(6) -0.0080(5) F54 0.055(3) 0.0566(17) 0.083(3) 0.0112(15) -0.021(2) -0.0372(17) F55 0.0315(16) 0.097(5) 0.139(5) -0.060(4) -0.016(2) 0.031(3) F56 0.048(2) 0.139(4) 0.0363(18) 0.009(2) -0.0023(14) -0.041(3) F54B 0.040(4) 0.175(11) 0.087(6) 0.066(7) -0.015(3) -0.060(6) F56B 0.057(4) 0.113(5) 0.068(6) -0.060(4) -0.023(3) 0.039(4) F55B 0.052(5) 0.050(3) 0.143(9) 0.019(4) -0.050(5) 0.004(3) F61 0.0482(15) 0.0687(17) 0.059(3) -0.0208(17) 0.0194(14) 0.0209(13) F62 0.0291(14) 0.0384(17) 0.129(3) 0.024(2) 0.0289(16) 0.0058(12) F63 0.047(2) 0.095(4) 0.0434(15) 0.0334(17) 0.0147(12) 0.040(2) F61B 0.119(9) 0.290(16) 0.064(6) 0.079(8) 0.059(6) 0.156(10) F62B 0.034(3) 0.078(6) 0.33(2) -0.054(9) 0.048(9) 0.001(4) F63B 0.058(5) 0.034(2) 0.140(9) 0.044(4) 0.036(6) 0.030(2) F64 0.187(6) 0.085(3) 0.114(4) -0.048(3) 0.110(4) -0.096(3) F65 0.089(3) 0.091(4) 0.133(4) 0.075(3) 0.091(3) 0.053(3) F66 0.0619(18) 0.160(5) 0.0417(17) 0.052(2) 0.0168(14) -0.005(3) F65B 0.188(10) 0.071(5) 0.107(6) -0.048(5) 0.128(7) -0.059(6) F64B 0.049(3) 0.108(5) 0.047(2) 0.000(3) 0.016(2) -0.047(3) F66B 0.068(4) 0.092(5) 0.122(7) 0.090(5) 0.050(4) 0.034(3) F71 0.162(6) 0.0329(13) 0.0361(17) -0.0093(11) 0.025(3) 0.028(2) F72 0.092(3) 0.110(6) 0.039(2) -0.016(3) 0.043(2) -0.041(3) F73 0.051(3) 0.098(4) 0.0306(16) -0.023(2) -0.0015(16) 0.028(3) F71B 0.090(5) 0.098(8) 0.027(3) -0.011(4) 0.008(3) 0.074(5) F72B 0.170(13) 0.059(3) 0.032(3) 0.009(2) 0.050(6) -0.005(6) F73B 0.053(3) 0.128(9) 0.035(4) -0.040(5) 0.002(3) -0.029(4) F74 0.097(5) 0.040(3) 0.078(5) 0.027(3) -0.033(3) -0.007(2) F75 0.033(2) 0.109(4) 0.0474(19) 0.012(2) 0.0080(17) 0.036(2) F76 0.066(3) 0.093(3) 0.0242(16) 0.0052(18) 0.0045(17) 0.046(2) F76B 0.118(11) 0.121(10) 0.037(5) 0.049(6) 0.040(6) 0.090(8) F75B 0.042(5) 0.059(4) 0.081(7) 0.009(4) -0.026(4) -0.009(3) F74B 0.067(4) 0.032(3) 0.042(3) 0.001(2) 0.000(3) 0.028(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh C14 2.114(4) . ? Rh C13 2.133(6) . ? Rh C13B 2.15(2) . ? Rh P 2.219(3) . ? Rh C14B 2.23(2) . ? Rh C6 2.2498(19) . ? Rh C3 2.2989(19) . ? Rh C5 2.314(2) . ? Rh C1 2.318(2) . ? Rh C4 2.323(2) . ? Rh P1B 2.330(14) . ? Rh C2 2.3360(19) . ? P C11 1.804(12) . ? P C31 1.832(3) . ? P C21 1.845(3) . ? P1B C21B 1.781(11) . ? P1B C31B 1.870(13) . ? P1B C11B 1.94(5) . ? C1 C2 1.385(3) . ? C1 C6 1.418(3) . ? C1 H1 0.9500 . ? C2 C3 1.410(3) . ? C2 H2 0.9500 . ? C3 C4 1.407(3) . ? C3 H3 0.9500 . ? C4 C5 1.393(3) . ? C4 H4 0.9500 . ? C5 C6 1.394(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C11 C12 1.547(5) . ? C11 C15 1.548(7) . ? C11 H11 1.0000 . ? C12 C13 1.512(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.414(5) . ? C13 H13 0.94(3) . ? C14 C15 1.516(5) . ? C14 H14 0.96(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C11B C12B 1.540(10) . ? C11B C15B 1.546(10) . ? C11B H11B 1.0000 . ? C12B C13B 1.516(10) . ? C12B H12C 0.9900 . ? C12B H12D 0.9900 . ? C13B C14B 1.395(10) . ? C13B H13B 0.9500 . ? C13B H13 1.28(3) . ? C14B C15B 1.504(10) . ? C14B H14B 0.9500 . ? C14B H14 1.13(4) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C21 C22 1.531(3) . ? C21 C25 1.581(3) . ? C21 H21 1.0000 . ? C21B C22 1.402(8) . ? C21B C25 1.490(7) . ? C21B H21B 1.0000 . ? C22 C23 1.531(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 H22C 0.9900 . ? C22 H22D 0.9900 . ? C23 C24 1.496(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.481(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 H25C 0.9900 . ? C25 H25D 0.9900 . ? C31 C32 1.512(3) . ? C31 C35 1.540(3) . ? C31 H31 1.0000 . ? C31B C35 1.583(8) . ? C31B C32 1.585(8) . ? C31B H31B 1.0000 . ? C32 C33 1.514(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 H32C 0.9900 . ? C32 H32D 0.9900 . ? C33 C34 1.499(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.515(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 H35C 0.9900 . ? C35 H35D 0.9900 . ? C41 C42 1.3971(19) . ? C41 C46 1.4024(19) . ? C41 B1 1.635(2) . ? C42 C43 1.391(2) . ? C42 H42 0.9500 . ? C43 C44 1.385(2) . ? C43 C47 1.487(2) . ? C44 C45 1.382(2) . ? C44 H44 0.9500 . ? C45 C46 1.393(2) . ? C45 C48 1.504(2) . ? C46 H46 0.9500 . ? C47 F42 1.327(2) . ? C47 F43 1.333(2) . ? C47 F41 1.345(2) . ? C48 F45 1.328(3) . ? C48 F46 1.331(3) . ? C48 F44B 1.341(5) . ? C48 F44 1.368(7) . ? C51 C56 1.398(2) . ? C51 C52 1.404(2) . ? C51 B1 1.637(2) . ? C52 C53 1.391(2) . ? C52 H52 0.9500 . ? C53 C54 1.391(2) . ? C53 C57 1.497(2) . ? C54 C55 1.380(2) . ? C54 H54 0.9500 . ? C55 C56 1.390(2) . ? C55 C58 1.494(2) . ? C56 H56 0.9500 . ? C57 F52A 1.296(8) . ? C57 F53 1.330(2) . ? C57 F51 1.333(2) . ? C57 F52B 1.425(13) . ? C58 F55 1.281(5) . ? C58 F56B 1.299(9) . ? C58 F54B 1.310(10) . ? C58 F55B 1.312(10) . ? C58 F54 1.326(6) . ? C58 F56 1.330(5) . ? C61 C62 1.401(2) . ? C61 C66 1.402(2) . ? C61 B1 1.637(2) . ? C62 C63 1.389(2) . ? C62 H62 0.9500 . ? C63 C64 1.388(2) . ? C63 C67 1.491(2) . ? C64 C65 1.387(2) . ? C64 H64 0.9500 . ? C65 C66 1.391(2) . ? C65 C68 1.499(2) . ? C66 H66 0.9500 . ? C67 F61B 1.254(10) . ? C67 F63B 1.280(9) . ? C67 F62 1.298(6) . ? C67 F62B 1.320(15) . ? C67 F63 1.320(5) . ? C67 F61 1.366(5) . ? C68 F66B 1.254(6) . ? C68 F65 1.277(4) . ? C68 F65B 1.283(7) . ? C68 F64 1.309(4) . ? C68 F64B 1.312(5) . ? C68 F66 1.336(4) . ? C71 C72 1.3971(19) . ? C71 C76 1.405(2) . ? C71 B1 1.639(2) . ? C72 C73 1.4000(19) . ? C72 H72 0.9500 . ? C73 C74 1.380(2) . ? C73 C77 1.493(2) . ? C74 C75 1.387(2) . ? C74 H74 0.9500 . ? C75 C76 1.388(2) . ? C75 C78 1.497(2) . ? C76 H76 0.9500 . ? C77 F72B 1.295(13) . ? C77 F71B 1.296(9) . ? C77 F73 1.308(7) . ? C77 F71 1.320(6) . ? C77 F72 1.323(7) . ? C77 F73B 1.352(13) . ? C78 F75B 1.275(10) . ? C78 F74 1.307(9) . ? C78 F76 1.321(9) . ? C78 F76B 1.331(17) . ? C78 F75 1.341(6) . ? C78 F74B 1.349(13) . ? 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 C14 Rh C13 38.90(15) . . ? C14 Rh C13B 24.3(5) . . ? C13 Rh C13B 14.7(5) . . ? C14 Rh P 83.56(14) . . ? C13 Rh P 83.12(15) . . ? C13B Rh P 83.5(5) . . ? C14 Rh C14B 14.5(4) . . ? C13 Rh C14B 51.2(5) . . ? C13B Rh C14B 37.0(4) . . ? P Rh C14B 75.8(4) . . ? C14 Rh C6 166.24(15) . . ? C13 Rh C6 153.14(15) . . ? C13B Rh C6 166.8(5) . . ? P Rh C6 102.55(10) . . ? C14B Rh C6 155.6(5) . . ? C14 Rh C3 97.06(12) . . ? C13 Rh C3 102.35(15) . . ? C13B Rh C3 100.4(5) . . ? P Rh C3 172.09(8) . . ? C14B Rh C3 103.1(4) . . ? C6 Rh C3 75.19(8) . . ? C14 Rh C5 149.67(14) . . ? C13 Rh C5 118.99(15) . . ? C13B Rh C5 131.4(5) . . ? P Rh C5 119.08(10) . . ? C14B Rh C5 163.0(4) . . ? C6 Rh C5 35.54(9) . . ? C3 Rh C5 63.42(8) . . ? C14 Rh C1 130.19(15) . . ? C13 Rh C1 163.13(13) . . ? C13B Rh C1 152.1(5) . . ? P Rh C1 110.57(9) . . ? C14B Rh C1 121.0(5) . . ? C6 Rh C1 36.13(8) . . ? C3 Rh C1 63.08(8) . . ? C5 Rh C1 63.86(9) . . ? C14 Rh C4 116.48(13) . . ? C13 Rh C4 98.76(16) . . ? C13B Rh C4 105.7(5) . . ? P Rh C4 150.14(9) . . ? C14B Rh C4 128.3(4) . . ? C6 Rh C4 63.38(9) . . ? C3 Rh C4 35.45(8) . . ? C5 Rh C4 34.95(8) . . ? C1 Rh C4 74.48(9) . . ? C14 Rh P1B 84.9(4) . . ? C13 Rh P1B 79.3(4) . . ? C13B Rh P1B 81.5(6) . . ? P Rh P1B 7.9(3) . . ? C14B Rh P1B 78.8(5) . . ? C6 Rh P1B 102.8(4) . . ? C3 Rh P1B 178.0(4) . . ? C5 Rh P1B 114.8(3) . . ? C1 Rh P1B 115.5(3) . . ? C4 Rh P1B 143.4(3) . . ? C14 Rh C2 103.40(14) . . ? C13 Rh C2 128.51(13) . . ? C13B Rh C2 119.6(5) . . ? P Rh C2 136.75(8) . . ? C14B Rh C2 100.5(5) . . ? C6 Rh C2 63.67(8) . . ? C3 Rh C2 35.42(8) . . ? C5 Rh C2 74.69(8) . . ? C1 Rh C2 34.64(7) . . ? C4 Rh C2 63.35(8) . . ? P1B Rh C2 143.9(3) . . ? C11 P C31 106.7(3) . . ? C11 P C21 111.1(2) . . ? C31 P C21 104.33(17) . . ? C11 P Rh 97.9(2) . . ? C31 P Rh 115.17(13) . . ? C21 P Rh 120.89(18) . . ? C21B P1B C31B 106.9(7) . . ? C21B P1B C11B 99.2(9) . . ? C31B P1B C11B 113.7(11) . . ? C21B P1B Rh 115.6(7) . . ? C31B P1B Rh 119.9(6) . . ? C11B P1B Rh 99.6(7) . . ? C2 C1 C6 119.4(2) . . ? C2 C1 Rh 73.40(12) . . ? C6 C1 Rh 69.32(11) . . ? C2 C1 H1 120.3 . . ? C6 C1 H1 120.3 . . ? Rh C1 H1 129.3 . . ? C1 C2 C3 119.5(2) . . ? C1 C2 Rh 71.96(11) . . ? C3 C2 Rh 70.86(11) . . ? C1 C2 H2 120.2 . . ? C3 C2 H2 120.2 . . ? Rh C2 H2 129.3 . . ? C4 C3 C2 120.5(2) . . ? C4 C3 Rh 73.21(11) . . ? C2 C3 Rh 73.73(11) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? Rh C3 H3 125.0 . . ? C5 C4 C3 120.0(2) . . ? C5 C4 Rh 72.17(12) . . ? C3 C4 Rh 71.35(12) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? Rh C4 H4 128.8 . . ? C4 C5 C6 119.1(2) . . ? C4 C5 Rh 72.88(12) . . ? C6 C5 Rh 69.72(12) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? Rh C5 H5 129.3 . . ? C5 C6 C1 121.2(2) . . ? C5 C6 Rh 74.74(12) . . ? C1 C6 Rh 74.55(12) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? Rh C6 H6 122.6 . . ? C12 C11 C15 101.7(4) . . ? C12 C11 P 104.8(5) . . ? C15 C11 P 105.4(5) . . ? C12 C11 H11 114.5 . . ? C15 C11 H11 114.5 . . ? P C11 H11 114.5 . . ? C13 C12 C11 99.8(4) . . ? C13 C12 H12A 111.8 . . ? C11 C12 H12A 111.8 . . ? C13 C12 H12B 111.8 . . ? C11 C12 H12B 111.8 . . ? H12A C12 H12B 109.5 . . ? C14 C13 C12 108.9(4) . . ? C14 C13 Rh 69.8(3) . . ? C12 C13 Rh 114.5(3) . . ? C14 C13 H13 123.1(19) . . ? C12 C13 H13 119.7(19) . . ? Rh C13 H13 110.7(19) . . ? C13 C14 C15 109.2(4) . . ? C13 C14 Rh 71.3(3) . . ? C15 C14 Rh 114.5(2) . . ? C13 C14 H14 126(2) . . ? C15 C14 H14 119(2) . . ? Rh C14 H14 107(2) . . ? C14 C15 C11 99.4(4) . . ? C14 C15 H15A 111.9 . . ? C11 C15 H15A 111.9 . . ? C14 C15 H15B 111.9 . . ? C11 C15 H15B 111.9 . . ? H15A C15 H15B 109.6 . . ? C12B C11B C15B 101.7(11) . . ? C12B C11B P1B 102(2) . . ? C15B C11B P1B 96.3(19) . . ? C12B C11B H11B 117.8 . . ? C15B C11B H11B 117.8 . . ? P1B C11B H11B 117.8 . . ? C13B C12B C11B 103.1(12) . . ? C13B C12B H12C 111.1 . . ? C11B C12B H12C 111.1 . . ? C13B C12B H12D 111.1 . . ? C11B C12B H12D 111.1 . . ? H12C C12B H12D 109.1 . . ? C14B C13B C12B 108.7(14) . . ? C14B C13B Rh 74.8(12) . . ? C12B C13B Rh 115.7(14) . . ? C14B C13B H13B 125.6 . . ? C12B C13B H13B 125.6 . . ? Rh C13B H13B 81.5 . . ? C14B C13B H13 158(2) . . ? C12B C13B H13 94(2) . . ? Rh C13B H13 96.0(19) . . ? H13B C13B H13 32.0 . . ? C13B C14B C15B 109.8(14) . . ? C13B C14B Rh 68.1(11) . . ? C15B C14B Rh 114.9(12) . . ? C13B C14B H14B 125.1 . . ? C15B C14B H14B 125.1 . . ? Rh C14B H14B 87.6 . . ? C13B C14B H14 80(2) . . ? C15B C14B H14 152(3) . . ? Rh C14B H14 93(2) . . ? H14B C14B H14 52.2 . . ? C14B C15B C11B 103.5(11) . . ? C14B C15B H15C 111.1 . . ? C11B C15B H15C 111.1 . . ? C14B C15B H15D 111.1 . . ? C11B C15B H15D 111.1 . . ? H15C C15B H15D 109.0 . . ? C22 C21 C25 102.69(19) . . ? C22 C21 P 117.51(19) . . ? C25 C21 P 117.7(2) . . ? C22 C21 H21 106.0 . . ? C25 C21 H21 106.0 . . ? P C21 H21 106.0 . . ? C22 C21B C25 114.3(5) . . ? C22 C21B P1B 111.2(7) . . ? C25 C21B P1B 108.4(7) . . ? C22 C21B H21B 107.5 . . ? C25 C21B H21B 107.5 . . ? P1B C21B H21B 107.5 . . ? C21B C22 C21 39.0(4) . . ? C21B C22 C23 101.4(4) . . ? C21 C22 C23 104.28(19) . . ? C21B C22 H22A 76.3 . . ? C21 C22 H22A 110.9 . . ? C23 C22 H22A 110.9 . . ? C21B C22 H22B 141.9 . . ? C21 C22 H22B 110.9 . . ? C23 C22 H22B 110.9 . . ? H22A C22 H22B 108.9 . . ? C21B C22 H22C 108.7 . . ? C21 C22 H22C 137.4 . . ? C23 C22 H22C 110.5 . . ? H22A C22 H22C 33.2 . . ? H22B C22 H22C 78.9 . . ? C21B C22 H22D 116.9 . . ? C21 C22 H22D 80.2 . . ? C23 C22 H22D 110.5 . . ? H22A C22 H22D 132.4 . . ? H22B C22 H22D 32.4 . . ? H22C C22 H22D 108.6 . . ? C24 C23 C22 106.2(2) . . ? C24 C23 H23A 110.5 . . ? C22 C23 H23A 110.5 . . ? C24 C23 H23B 110.5 . . ? C22 C23 H23B 110.5 . . ? H23A C23 H23B 108.7 . . ? C25 C24 C23 110.0(2) . . ? C25 C24 H24A 109.7 . . ? C23 C24 H24A 109.7 . . ? C25 C24 H24B 109.7 . . ? C23 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C24 C25 C21B 99.3(4) . . ? C24 C25 C21 103.1(3) . . ? C21B C25 C21 37.3(4) . . ? C24 C25 H25A 111.1 . . ? C21B C25 H25A 78.5 . . ? C21 C25 H25A 111.1 . . ? C24 C25 H25B 111.1 . . ? C21B C25 H25B 142.1 . . ? C21 C25 H25B 111.1 . . ? H25A C25 H25B 109.1 . . ? C24 C25 H25C 111.0 . . ? C21B C25 H25C 109.9 . . ? C21 C25 H25C 137.2 . . ? H25A C25 H25C 32.1 . . ? H25B C25 H25C 80.2 . . ? C24 C25 H25D 110.6 . . ? C21B C25 H25D 116.9 . . ? C21 C25 H25D 81.4 . . ? H25A C25 H25D 131.7 . . ? H25B C25 H25D 31.3 . . ? H25C C25 H25D 108.8 . . ? C32 C31 C35 105.46(18) . . ? C32 C31 P 114.35(19) . . ? C35 C31 P 114.49(19) . . ? C32 C31 H31 107.4 . . ? C35 C31 H31 107.4 . . ? P C31 H31 107.4 . . ? C32 C31 H32C 37.2 . . ? C35 C31 H32C 125.1 . . ? P C31 H32C 118.0 . . ? H31 C31 H32C 71.3 . . ? C35 C31B C32 100.1(5) . . ? C35 C31B P1B 118.7(7) . . ? C32 C31B P1B 122.9(7) . . ? C35 C31B H31B 104.4 . . ? C32 C31B H31B 104.4 . . ? P1B C31B H31B 104.4 . . ? C31 C32 C33 105.3(2) . . ? C31 C32 C31B 37.2(4) . . ? C33 C32 C31B 100.7(4) . . ? C31 C32 H32A 110.7 . . ? C33 C32 H32A 110.7 . . ? C31B C32 H32A 78.5 . . ? C31 C32 H32B 110.7 . . ? C33 C32 H32B 110.7 . . ? C31B C32 H32B 141.6 . . ? H32A C32 H32B 108.8 . . ? C31 C32 H32C 75.4 . . ? C33 C32 H32C 111.8 . . ? C31B C32 H32C 111.1 . . ? H32A C32 H32C 133.3 . . ? H32B C32 H32C 36.8 . . ? C31 C32 H32D 136.3 . . ? C33 C32 H32D 111.9 . . ? C31B C32 H32D 111.6 . . ? H32A C32 H32D 34.4 . . ? H32B C32 H32D 76.9 . . ? H32C C32 H32D 109.5 . . ? C34 C33 C32 107.6(2) . . ? C34 C33 H33A 110.2 . . ? C32 C33 H33A 110.2 . . ? C34 C33 H33B 110.2 . . ? C32 C33 H33B 110.2 . . ? H33A C33 H33B 108.5 . . ? C33 C34 C35 103.9(2) . . ? C33 C34 H34A 111.0 . . ? C35 C34 H34A 111.0 . . ? C33 C34 H34B 111.0 . . ? C35 C34 H34B 111.0 . . ? H34A C34 H34B 109.0 . . ? C34 C35 C31 101.7(2) . . ? C34 C35 C31B 108.8(4) . . ? C31 C35 C31B 37.0(4) . . ? C34 C35 H35A 111.4 . . ? C31 C35 H35A 111.4 . . ? C31B C35 H35A 75.3 . . ? C34 C35 H35B 111.4 . . ? C31 C35 H35B 111.4 . . ? C31B C35 H35B 133.6 . . ? H35A C35 H35B 109.3 . . ? C34 C35 H35C 110.1 . . ? C31 C35 H35C 141.6 . . ? C31B C35 H35C 109.9 . . ? H35A C35 H35C 36.8 . . ? H35B C35 H35C 76.5 . . ? C34 C35 H35D 110.2 . . ? C31 C35 H35D 78.8 . . ? C31B C35 H35D 109.3 . . ? H35A C35 H35D 133.6 . . ? H35B C35 H35D 34.2 . . ? H35C C35 H35D 108.4 . . ? C42 C41 C46 115.99(13) . . ? C42 C41 B1 120.86(12) . . ? C46 C41 B1 122.57(12) . . ? C43 C42 C41 122.19(13) . . ? C43 C42 H42 118.9 . . ? C41 C42 H42 118.9 . . ? C44 C43 C42 120.94(13) . . ? C44 C43 C47 120.08(13) . . ? C42 C43 C47 118.99(13) . . ? C45 C44 C43 117.89(13) . . ? C45 C44 H44 121.1 . . ? C43 C44 H44 121.1 . . ? C44 C45 C46 121.33(13) . . ? C44 C45 C48 119.43(14) . . ? C46 C45 C48 119.22(14) . . ? C45 C46 C41 121.65(13) . . ? C45 C46 H46 119.2 . . ? C41 C46 H46 119.2 . . ? F42 C47 F43 107.15(15) . . ? F42 C47 F41 104.75(16) . . ? F43 C47 F41 105.86(15) . . ? F42 C47 C43 113.06(15) . . ? F43 C47 C43 113.67(14) . . ? F41 C47 C43 111.69(14) . . ? F45 C48 F46 104.19(15) . . ? F45 C48 F44B 117.6(3) . . ? F46 C48 F44B 96.7(3) . . ? F45 C48 F44 90.4(4) . . ? F46 C48 F44 124.1(4) . . ? F44B C48 F44 33.2(3) . . ? F45 C48 C45 112.93(16) . . ? F46 C48 C45 111.88(17) . . ? F44B C48 C45 111.9(2) . . ? F44 C48 C45 110.8(3) . . ? C56 C51 C52 115.97(13) . . ? C56 C51 B1 122.46(13) . . ? C52 C51 B1 121.24(12) . . ? C53 C52 C51 121.88(14) . . ? C53 C52 H52 119.1 . . ? C51 C52 H52 119.1 . . ? C54 C53 C52 120.77(14) . . ? C54 C53 C57 118.78(14) . . ? C52 C53 C57 120.45(15) . . ? C55 C54 C53 118.18(14) . . ? C55 C54 H54 120.9 . . ? C53 C54 H54 120.9 . . ? C54 C55 C56 120.96(14) . . ? C54 C55 C58 120.15(14) . . ? C56 C55 C58 118.87(15) . . ? C55 C56 C51 122.14(14) . . ? C55 C56 H56 118.9 . . ? C51 C56 H56 118.9 . . ? F52A C57 F53 110.4(4) . . ? F52A C57 F51 98.7(4) . . ? F53 C57 F51 105.03(16) . . ? F52A C57 F52B 22.2(6) . . ? F53 C57 F52B 98.5(4) . . ? F51 C57 F52B 120.5(4) . . ? F52A C57 C53 115.6(4) . . ? F53 C57 C53 112.64(15) . . ? F51 C57 C53 113.08(14) . . ? F52B C57 C53 106.2(5) . . ? F55 C58 F56B 117.6(6) . . ? F55 C58 F54B 84.6(7) . . ? F56B C58 F54B 108.0(8) . . ? F55 C58 F55B 20.6(10) . . ? F56B C58 F55B 101.8(8) . . ? F54B C58 F55B 102.4(8) . . ? F55 C58 F54 109.0(5) . . ? F56B C58 F54 88.1(6) . . ? F54B C58 F54 26.1(7) . . ? F55B C58 F54 124.2(7) . . ? F55 C58 F56 105.8(5) . . ? F56B C58 F56 15.8(6) . . ? F54B C58 F56 119.2(7) . . ? F55B C58 F56 88.0(8) . . ? F54 C58 F56 102.4(4) . . ? F55 C58 C55 113.6(4) . . ? F56B C58 C55 113.6(5) . . ? F54B C58 C55 116.3(6) . . ? F55B C58 C55 113.3(7) . . ? F54 C58 C55 112.0(3) . . ? F56 C58 C55 113.2(3) . . ? C62 C61 C66 115.64(13) . . ? C62 C61 B1 121.08(12) . . ? C66 C61 B1 122.91(12) . . ? C63 C62 C61 122.20(14) . . ? C63 C62 H62 118.9 . . ? C61 C62 H62 118.9 . . ? C64 C63 C62 121.05(14) . . ? C64 C63 C67 120.67(14) . . ? C62 C63 C67 118.27(14) . . ? C65 C64 C63 117.81(14) . . ? C65 C64 H64 121.1 . . ? C63 C64 H64 121.1 . . ? C64 C65 C66 120.94(14) . . ? C64 C65 C68 119.49(14) . . ? C66 C65 C68 119.56(14) . . ? C65 C66 C61 122.26(14) . . ? C65 C66 H66 118.9 . . ? C61 C66 H66 118.9 . . ? F61B C67 F63B 107.3(8) . . ? F61B C67 F62 82.7(9) . . ? F63B C67 F62 115.9(7) . . ? F61B C67 F62B 106.5(9) . . ? F63B C67 F62B 100.4(9) . . ? F62 C67 F62B 25.1(10) . . ? F61B C67 F63 117.4(6) . . ? F63B C67 F63 11.9(9) . . ? F62 C67 F63 109.2(5) . . ? F62B C67 F63 90.9(8) . . ? F61B C67 F61 22.9(10) . . ? F63B C67 F61 91.7(7) . . ? F62 C67 F61 104.6(4) . . ? F62B C67 F61 126.8(8) . . ? F63 C67 F61 103.2(4) . . ? F61B C67 C63 115.4(5) . . ? F63B C67 C63 116.1(6) . . ? F62 C67 C63 114.7(3) . . ? F62B C67 C63 109.8(6) . . ? F63 C67 C63 113.6(3) . . ? F61 C67 C63 110.5(3) . . ? F66B C68 F65 125.3(5) . . ? F66B C68 F65B 108.6(6) . . ? F65 C68 F65B 29.1(5) . . ? F66B C68 F64 69.8(5) . . ? F65 C68 F64 108.5(4) . . ? F65B C68 F64 129.1(4) . . ? F66B C68 F64B 104.8(5) . . ? F65 C68 F64B 72.7(4) . . ? F65B C68 F64B 99.8(5) . . ? F64 C68 F64B 40.1(3) . . ? F66B C68 F66 35.2(5) . . ? F65 C68 F66 105.1(3) . . ? F65B C68 F66 79.7(6) . . ? F64 C68 F66 103.4(3) . . ? F64B C68 F66 130.5(3) . . ? F66B C68 C65 115.9(4) . . ? F65 C68 C65 114.7(2) . . ? F65B C68 C65 113.1(4) . . ? F64 C68 C65 112.2(2) . . ? F64B C68 C65 113.1(3) . . ? F66 C68 C65 112.2(3) . . ? C72 C71 C76 116.03(12) . . ? C72 C71 B1 123.69(12) . . ? C76 C71 B1 119.59(12) . . ? C71 C72 C73 121.66(13) . . ? C71 C72 H72 119.2 . . ? C73 C72 H72 119.2 . . ? C74 C73 C72 121.18(13) . . ? C74 C73 C77 119.41(13) . . ? C72 C73 C77 119.42(14) . . ? C73 C74 C75 118.08(13) . . ? C73 C74 H74 121.0 . . ? C75 C74 H74 121.0 . . ? C74 C75 C76 120.91(14) . . ? C74 C75 C78 118.15(14) . . ? C76 C75 C78 120.93(14) . . ? C75 C76 C71 122.12(13) . . ? C75 C76 H76 118.9 . . ? C71 C76 H76 118.9 . . ? F72B C77 F71B 106.2(9) . . ? F72B C77 F73 87.2(8) . . ? F71B C77 F73 118.0(6) . . ? F72B C77 F71 122.6(7) . . ? F71B C77 F71 19.8(9) . . ? F73 C77 F71 105.2(5) . . ? F72B C77 F72 19.8(10) . . ? F71B C77 F72 88.5(7) . . ? F73 C77 F72 103.6(6) . . ? F71 C77 F72 106.7(5) . . ? F72B C77 F73B 105.5(10) . . ? F71B C77 F73B 108.2(8) . . ? F73 C77 F73B 18.7(10) . . ? F71 C77 F73B 91.9(7) . . ? F72 C77 F73B 120.7(8) . . ? F72B C77 C73 111.6(8) . . ? F71B C77 C73 115.0(6) . . ? F73 C77 C73 114.8(3) . . ? F71 C77 C73 112.6(4) . . ? F72 C77 C73 113.1(4) . . ? F73B C77 C73 109.8(6) . . ? F75B C78 F74 114.4(7) . . ? F75B C78 F76 91.7(7) . . ? F74 C78 F76 107.5(6) . . ? F75B C78 F76B 110.1(9) . . ? F74 C78 F76B 91.9(9) . . ? F76 C78 F76B 20.1(11) . . ? F75B C78 F75 12.0(8) . . ? F74 C78 F75 106.5(5) . . ? F76 C78 F75 103.0(5) . . ? F76B C78 F75 120.6(7) . . ? F75B C78 F74B 104.5(8) . . ? F74 C78 F74B 14.8(9) . . ? F76 C78 F74B 120.1(8) . . ? F76B C78 F74B 106.0(10) . . ? F75 C78 F74B 95.1(7) . . ? F75B C78 C75 114.6(6) . . ? F74 C78 C75 112.5(4) . . ? F76 C78 C75 114.3(4) . . ? F76B C78 C75 111.0(6) . . ? F75 C78 C75 112.3(4) . . ? F74B C78 C75 110.0(6) . . ? C41 B1 C51 113.05(11) . . ? C41 B1 C61 102.82(11) . . ? C51 B1 C61 112.37(11) . . ? C41 B1 C71 111.90(11) . . ? C51 B1 C71 103.14(11) . . ? C61 B1 C71 113.93(11) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 31.47 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.561 _refine_diff_density_min -0.654 _refine_diff_density_rms 0.060