# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Hans-Joachim Drexler' _publ_contact_author_email hans-joachim.drexler@catalysis.de loop_ _publ_author_name C.Fischer C.Kohrt H.-J.Drexler W.Baumann D.Heller data_ks742_MeDuPHOS_Hydridcluster _database_code_depnum_ccdc_archive 'CCDC 793499' #TrackingRef '- final ccdc793499.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H111 B2 F8 O2 P6 Rh3' _chemical_formula_weight 1556.62 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H1- 0.0002 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.2607(5) _cell_length_b 22.1231(9) _cell_length_c 23.0014(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7256.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 48542 _cell_measurement_theta_min 1.68 _cell_measurement_theta_max 25.68 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3252 _exptl_absorpt_coefficient_mu 0.866 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7090 _exptl_absorpt_correction_T_max 0.9520 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 130 mm ; _diffrn_reflns_number 77805 _diffrn_reflns_av_R_equivalents 0.0966 _diffrn_reflns_av_sigmaI/netI 0.1284 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 25.69 _reflns_number_total 13644 _reflns_number_gt 8792 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. For the refinement of hydrid H1- the following SFAC-card was used: SFAC H1- 0.8977 53.1368 0.5656 15.1870 0.4158 186.5760 0.1170 3.5671 = H1- 0.0024 0.0002 0.0003 0.6200 0.300 1.00000 coefficents from International Tables for Crystallography, Volume C (1995) Ed.A.J.C.Wilson, Kluwer Academic Publishers, Dordrecht. The following restraints were used to get the correct geometrys for one BF4 anion and solvent molecules: SADI 0.01 O200 C203 O210 C203 O200 C202 O210 C212 DFIX 1.54 0.01 C201 C202 C211 C212 c203 c204 SADI 0.01 O100 C103 O110 C113 O100 C102 O110 C112 SADI 0.01 C101 C102 C111 C112 c103 c104 c113 c114 DELU B2 F5 F6 F7 F8 F6' F7' F8' SADI 0.01 B2 F5 B2 F6 B2 F7 B2 F8 B2 F6' B2 F7' B2 F8' ; _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^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(4) _refine_ls_number_reflns 13644 _refine_ls_number_parameters 743 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0899 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1134 _refine_ls_wR_factor_gt 0.1070 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.944 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.87169(5) 0.55816(3) 0.04612(3) 0.03371(17) Uani 1 1 d . . . Rh2 Rh 0.76736(5) 0.59606(3) 0.14148(3) 0.03318(16) Uani 1 1 d . . . Rh3 Rh 0.76793(5) 0.47485(3) 0.11028(3) 0.03411(17) Uani 1 1 d . . . P11 P 1.01959(16) 0.54812(12) 0.01613(12) 0.0430(6) Uani 1 1 d . . . P12 P 0.87152(17) 0.64428(11) -0.00841(10) 0.0377(6) Uani 1 1 d . . . P21 P 0.81521(17) 0.65670(11) 0.21287(11) 0.0379(6) Uani 1 1 d . . . P22 P 0.62178(16) 0.60541(11) 0.18241(10) 0.0355(5) Uani 1 1 d . . . P31 P 0.78405(18) 0.39591(11) 0.16902(10) 0.0420(6) Uani 1 1 d . . . P32 P 0.73542(18) 0.40387(11) 0.04045(9) 0.0403(5) Uani 1 1 d . . . H1 H1- 0.752(6) 0.543(4) 0.077(4) 0.040 Uiso 1 1 d . . . C1 C 1.0404(6) 0.5998(5) -0.0461(5) 0.046(2) Uani 1 1 d . . . C2 C 0.9700(6) 0.6414(4) -0.0586(4) 0.040(2) Uani 1 1 d . . . C3 C 0.9835(7) 0.6804(5) -0.1047(5) 0.056(3) Uani 1 1 d . . . H3A H 0.9370 0.7084 -0.1138 0.067 Uiso 1 1 calc R . . C4 C 1.0636(7) 0.6789(5) -0.1372(5) 0.064(3) Uani 1 1 d . . . H4A H 1.0713 0.7062 -0.1676 0.077 Uiso 1 1 calc R . . C5 C 1.1355(8) 0.6358(5) -0.1251(5) 0.068(3) Uani 1 1 d . . . H5A H 1.1884 0.6327 -0.1486 0.082 Uiso 1 1 calc R . . C6 C 1.1237(8) 0.5990(5) -0.0774(5) 0.061(3) Uani 1 1 d . . . H6A H 1.1720 0.5734 -0.0660 0.073 Uiso 1 1 calc R . . C7 C 1.0572(6) 0.4732(5) -0.0071(4) 0.045(2) Uani 1 1 d . . . H7A H 1.0209 0.4449 0.0168 0.054 Uiso 1 1 calc R . . C8 C 1.1588(7) 0.4681(6) 0.0151(5) 0.065(3) Uani 1 1 d . . . H8A H 1.1759 0.4258 0.0192 0.078 Uiso 1 1 calc R . . H8B H 1.2014 0.4866 -0.0126 0.078 Uiso 1 1 calc R . . C9 C 1.1659(7) 0.4982(5) 0.0705(6) 0.066(3) Uani 1 1 d . . . H9A H 1.2314 0.5035 0.0807 0.079 Uiso 1 1 calc R . . H9B H 1.1366 0.4736 0.1004 0.079 Uiso 1 1 calc R . . C10 C 1.1180(6) 0.5593(5) 0.0677(4) 0.053(3) Uani 1 1 d . . . H10A H 1.1619 0.5881 0.0503 0.064 Uiso 1 1 calc R . . C11 C 1.0380(7) 0.4551(5) -0.0690(5) 0.061(3) Uani 1 1 d . . . H11A H 1.0603 0.4147 -0.0755 0.092 Uiso 1 1 calc R . . H11B H 1.0697 0.4824 -0.0949 0.092 Uiso 1 1 calc R . . H11C H 0.9717 0.4567 -0.0763 0.092 Uiso 1 1 calc R . . C12 C 1.0910(7) 0.5828(5) 0.1277(4) 0.061(3) Uani 1 1 d . . . H12A H 1.1464 0.5870 0.1511 0.091 Uiso 1 1 calc R . . H12B H 1.0488 0.5548 0.1459 0.091 Uiso 1 1 calc R . . H12C H 1.0608 0.6214 0.1239 0.091 Uiso 1 1 calc R . . C13 C 0.7685(7) 0.6684(4) -0.0528(4) 0.044(2) Uani 1 1 d . . . H13A H 0.7906 0.6763 -0.0925 0.053 Uiso 1 1 calc R . . C14 C 0.7355(8) 0.7282(4) -0.0270(5) 0.064(3) Uani 1 1 d . . . H14A H 0.6927 0.7210 0.0051 0.077 Uiso 1 1 calc R . . H14B H 0.7033 0.7521 -0.0562 0.077 Uiso 1 1 calc R . . C15 C 0.8233(7) 0.7616(5) -0.0055(5) 0.056(3) Uani 1 1 d . . . H15A H 0.8583 0.7773 -0.0383 0.067 Uiso 1 1 calc R . . H15B H 0.8051 0.7954 0.0190 0.067 Uiso 1 1 calc R . . C16 C 0.8831(6) 0.7187(4) 0.0285(4) 0.038(2) Uani 1 1 d . . . H16A H 0.8535 0.7143 0.0667 0.045 Uiso 1 1 calc R . . C17 C 0.6930(6) 0.6202(5) -0.0561(4) 0.057(3) Uani 1 1 d . . . H17A H 0.6420 0.6346 -0.0796 0.086 Uiso 1 1 calc R . . H17B H 0.6706 0.6114 -0.0177 0.086 Uiso 1 1 calc R . . H17C H 0.7186 0.5842 -0.0731 0.086 Uiso 1 1 calc R . . C18 C 0.9883(7) 0.7382(5) 0.0400(5) 0.058(3) Uani 1 1 d . . . H18A H 0.9893 0.7767 0.0591 0.086 Uiso 1 1 calc R . . H18B H 1.0211 0.7410 0.0037 0.086 Uiso 1 1 calc R . . H18C H 1.0182 0.7086 0.0643 0.086 Uiso 1 1 calc R . . C21 C 0.7152(7) 0.6878(4) 0.2492(4) 0.044(2) Uani 1 1 d . . . C22 C 0.6265(7) 0.6693(4) 0.2352(3) 0.038(2) Uani 1 1 d . . . C23 C 0.5477(7) 0.6927(5) 0.2604(5) 0.051(3) Uani 1 1 d . . . H23A H 0.4889 0.6793 0.2488 0.062 Uiso 1 1 calc R . . C24 C 0.5553(9) 0.7361(5) 0.3028(5) 0.066(3) Uani 1 1 d . . . H24A H 0.5022 0.7531 0.3197 0.079 Uiso 1 1 calc R . . C25 C 0.6466(8) 0.7541(5) 0.3203(5) 0.068(3) Uani 1 1 d . . . H25A H 0.6545 0.7820 0.3502 0.081 Uiso 1 1 calc R . . C26 C 0.7220(7) 0.7303(5) 0.2931(4) 0.052(3) Uani 1 1 d . . . H26A H 0.7813 0.7432 0.3044 0.063 Uiso 1 1 calc R . . C27 C 0.8926(7) 0.7195(4) 0.1921(4) 0.044(2) Uani 1 1 d . . . H27A H 0.9261 0.7068 0.1570 0.053 Uiso 1 1 calc R . . C28 C 0.9654(8) 0.7251(5) 0.2402(5) 0.065(3) Uani 1 1 d . . . H28A H 1.0210 0.7453 0.2256 0.079 Uiso 1 1 calc R . . H28B H 0.9404 0.7488 0.2722 0.079 Uiso 1 1 calc R . . C29 C 0.9903(7) 0.6618(5) 0.2611(5) 0.061(3) Uani 1 1 d . . . H29A H 1.0262 0.6637 0.2969 0.073 Uiso 1 1 calc R . . H29B H 1.0273 0.6408 0.2321 0.073 Uiso 1 1 calc R . . C30 C 0.8961(6) 0.6284(5) 0.2714(4) 0.047(3) Uani 1 1 d . . . H30A H 0.8712 0.6432 0.3085 0.056 Uiso 1 1 calc R . . C31 C 0.8429(7) 0.7780(5) 0.1775(5) 0.058(3) Uani 1 1 d . . . H31A H 0.8883 0.8082 0.1671 0.087 Uiso 1 1 calc R . . H31B H 0.8078 0.7915 0.2107 0.087 Uiso 1 1 calc R . . H31C H 0.8010 0.7716 0.1454 0.087 Uiso 1 1 calc R . . C32 C 0.9051(8) 0.5600(5) 0.2769(5) 0.066(3) Uani 1 1 d . . . H32A H 0.9479 0.5505 0.3078 0.099 Uiso 1 1 calc R . . H32B H 0.9283 0.5436 0.2410 0.099 Uiso 1 1 calc R . . H32C H 0.8448 0.5429 0.2853 0.099 Uiso 1 1 calc R . . C33 C 0.5139(6) 0.6166(4) 0.1408(5) 0.048(2) Uani 1 1 d . . . H33A H 0.4790 0.6499 0.1588 0.057 Uiso 1 1 calc R . . C34 C 0.4574(6) 0.5596(5) 0.1484(5) 0.059(3) Uani 1 1 d . . . H34A H 0.3916 0.5673 0.1407 0.071 Uiso 1 1 calc R . . H34B H 0.4792 0.5286 0.1219 0.071 Uiso 1 1 calc R . . C35 C 0.4708(7) 0.5397(5) 0.2100(6) 0.070(4) Uani 1 1 d . . . H35A H 0.4474 0.4988 0.2148 0.084 Uiso 1 1 calc R . . H35B H 0.4357 0.5660 0.2358 0.084 Uiso 1 1 calc R . . C36 C 0.5730(6) 0.5420(5) 0.2254(4) 0.049(3) Uani 1 1 d . . . H36A H 0.6003 0.5053 0.2085 0.059 Uiso 1 1 calc R . . C37 C 0.5321(8) 0.6333(6) 0.0764(5) 0.071(3) Uani 1 1 d . . . H37A H 0.4733 0.6390 0.0568 0.107 Uiso 1 1 calc R . . H37B H 0.5663 0.6012 0.0579 0.107 Uiso 1 1 calc R . . H37C H 0.5680 0.6700 0.0745 0.107 Uiso 1 1 calc R . . C38 C 0.6009(8) 0.5402(5) 0.2922(5) 0.076(4) Uani 1 1 d . . . H38A H 0.5723 0.5057 0.3103 0.115 Uiso 1 1 calc R . . H38B H 0.5796 0.5764 0.3109 0.115 Uiso 1 1 calc R . . H38C H 0.6679 0.5373 0.2957 0.115 Uiso 1 1 calc R . . C41 C 0.7378(6) 0.3269(4) 0.1336(4) 0.039(2) Uani 1 1 d . . . C42 C 0.7085(6) 0.3340(4) 0.0776(4) 0.041(2) Uani 1 1 d . . . C43 C 0.6656(7) 0.2848(4) 0.0476(5) 0.054(3) Uani 1 1 d . . . H43A H 0.6444 0.2881 0.0095 0.065 Uiso 1 1 calc R . . C44 C 0.6575(7) 0.2301(5) 0.0805(5) 0.058(3) Uani 1 1 d . . . H44A H 0.6288 0.1971 0.0628 0.070 Uiso 1 1 calc R . . C45 C 0.6891(7) 0.2234(4) 0.1357(5) 0.050(3) Uani 1 1 d . . . H45A H 0.6841 0.1862 0.1542 0.060 Uiso 1 1 calc R . . C46 C 0.7290(8) 0.2724(4) 0.1646(4) 0.055(3) Uani 1 1 d . . . H46A H 0.7491 0.2692 0.2030 0.066 Uiso 1 1 calc R . . C47 C 0.7254(8) 0.4013(4) 0.2395(3) 0.050(2) Uani 1 1 d . . . H47A H 0.7259 0.4442 0.2499 0.060 Uiso 1 1 calc R . . C48 C 0.7944(9) 0.3701(5) 0.2820(5) 0.070(4) Uani 1 1 d . . . H48A H 0.7835 0.3839 0.3214 0.084 Uiso 1 1 calc R . . H48B H 0.7863 0.3266 0.2808 0.084 Uiso 1 1 calc R . . C49 C 0.8923(9) 0.3871(5) 0.2624(4) 0.064(3) Uani 1 1 d . . . H49A H 0.9380 0.3624 0.2826 0.077 Uiso 1 1 calc R . . H49B H 0.9045 0.4291 0.2717 0.077 Uiso 1 1 calc R . . C50 C 0.9016(7) 0.3773(5) 0.1958(4) 0.052(3) Uani 1 1 d . . . H50A H 0.9119 0.3341 0.1891 0.062 Uiso 1 1 calc R . . C51 C 0.6253(9) 0.3809(5) 0.2457(5) 0.072(3) Uani 1 1 d . . . H51A H 0.6049 0.3872 0.2850 0.109 Uiso 1 1 calc R . . H51B H 0.6209 0.3387 0.2364 0.109 Uiso 1 1 calc R . . H51C H 0.5863 0.4037 0.2198 0.109 Uiso 1 1 calc R . . C52 C 0.9829(7) 0.4102(5) 0.1719(6) 0.074(4) Uani 1 1 d . . . H52A H 1.0394 0.3950 0.1892 0.112 Uiso 1 1 calc R . . H52B H 0.9768 0.4525 0.1803 0.112 Uiso 1 1 calc R . . H52C H 0.9855 0.4044 0.1305 0.112 Uiso 1 1 calc R . . C53 C 0.6427(8) 0.4200(5) -0.0148(5) 0.060(3) Uani 1 1 d . . . H53A H 0.6003 0.3852 -0.0167 0.072 Uiso 1 1 calc R . . C54 C 0.7000(10) 0.4225(6) -0.0713(5) 0.086(4) Uani 1 1 d . . . H54A H 0.6587 0.4163 -0.1042 0.103 Uiso 1 1 calc R . . H54B H 0.7284 0.4622 -0.0751 0.103 Uiso 1 1 calc R . . C55 C 0.7724(10) 0.3769(6) -0.0715(4) 0.072(3) Uani 1 1 d . . . H55A H 0.8138 0.3828 -0.1045 0.086 Uiso 1 1 calc R . . H55B H 0.7447 0.3370 -0.0744 0.086 Uiso 1 1 calc R . . C56 C 0.8286(8) 0.3828(5) -0.0138(5) 0.057(3) Uani 1 1 d . . . H56A H 0.8720 0.4169 -0.0176 0.068 Uiso 1 1 calc R . . C57 C 0.8831(9) 0.3286(6) 0.0003(6) 0.082(4) Uani 1 1 d . . . H57A H 0.9292 0.3218 -0.0294 0.123 Uiso 1 1 calc R . . H57B H 0.8420 0.2943 0.0026 0.123 Uiso 1 1 calc R . . H57C H 0.9139 0.3341 0.0371 0.123 Uiso 1 1 calc R . . C58 C 0.5864(9) 0.4747(6) -0.0032(6) 0.091(5) Uani 1 1 d . . . H58A H 0.5410 0.4799 -0.0336 0.136 Uiso 1 1 calc R . . H58B H 0.6269 0.5093 -0.0018 0.136 Uiso 1 1 calc R . . H58C H 0.5547 0.4704 0.0334 0.136 Uiso 1 1 calc R . . B1 B 0.2767(11) 0.6915(7) 0.1813(6) 0.065(4) Uani 1 1 d . . . F1 F 0.2863(7) 0.6544(4) 0.2255(4) 0.122(3) Uani 1 1 d . . . F2 F 0.3436(5) 0.7373(3) 0.1836(4) 0.091(2) Uani 1 1 d . . . F3 F 0.1896(5) 0.7199(4) 0.1832(5) 0.123(4) Uani 1 1 d . . . F4 F 0.2847(5) 0.6621(3) 0.1298(3) 0.090(2) Uani 1 1 d . . . B2 B 0.1364(7) 0.3045(4) 0.0956(4) 0.077(5) Uani 1 1 d DU . . F5 F 0.0951(5) 0.3325(4) 0.0490(4) 0.112(3) Uani 1 1 d DU A . C203 C 0.3983(12) 0.5378(9) 0.8801(7) 0.152(8) Uani 1 1 d D . . C204 C 0.3993(10) 0.5735(7) 0.9361(7) 0.102(5) Uani 1 1 d D B . F6 F 0.1038(15) 0.2456(7) 0.1002(9) 0.107(8) Uiso 0.431(18) 1 d PDU A 1 F7 F 0.1479(14) 0.3260(9) 0.1509(6) 0.096(7) Uiso 0.431(18) 1 d PDU A 1 F8 F 0.2186(9) 0.2817(7) 0.0718(6) 0.063(5) Uiso 0.431(18) 1 d PDU A 1 F6' F 0.0561(10) 0.2834(8) 0.1225(7) 0.123(7) Uiso 0.569(18) 1 d PDU A 2 F7' F 0.1809(8) 0.3466(5) 0.1310(5) 0.064(4) Uiso 0.569(18) 1 d PDU A 2 F8' F 0.1865(17) 0.2531(9) 0.0840(11) 0.179(10) Uiso 0.569(18) 1 d PDU A 2 O200 O 0.3068(12) 0.5238(13) 0.8602(12) 0.111(10) Uiso 0.49(4) 1 d PD B 5 C201 C 0.263(3) 0.5439(19) 0.7516(15) 0.126(15) Uiso 0.49(4) 1 d PD B 5 C202 C 0.317(3) 0.510(2) 0.7997(12) 0.17(2) Uiso 0.49(4) 1 d PD B 5 O210 O 0.3295(13) 0.5548(10) 0.8384(8) 0.095(9) Uiso 0.51(4) 1 d PD B 6 C211 C 0.265(3) 0.505(2) 0.767(2) 0.147(16) Uiso 0.51(4) 1 d PD B 6 C212 C 0.307(8) 0.4929(17) 0.828(3) 0.42(7) Uiso 0.51(4) 1 d PD B 6 O100 O 0.399(2) 0.3891(14) 0.0081(10) 0.132(9) Uiso 0.54(2) 1 d PD C 3 C101 C 0.4716(16) 0.3826(11) 0.1104(10) 0.067(7) Uiso 0.54(2) 1 d PD C 3 C102 C 0.3889(15) 0.3957(14) 0.0665(9) 0.079(8) Uiso 0.54(2) 1 d PD C 3 C103 C 0.372(4) 0.338(2) -0.0191(19) 0.26(4) Uiso 0.54(2) 1 d PD C 3 C104 C 0.4226(18) 0.3346(13) -0.0799(12) 0.082(9) Uiso 0.54(2) 1 d PD C 3 O110 O 0.4357(12) 0.3625(10) 0.0104(7) 0.064(6) Uiso 0.46(2) 1 d PD C 4 C111 C 0.424(3) 0.3985(17) 0.1159(15) 0.114(13) Uiso 0.46(2) 1 d PD C 4 C112 C 0.401(2) 0.3540(17) 0.0642(11) 0.105(13) Uiso 0.46(2) 1 d PD C 4 C113 C 0.3747(18) 0.3574(13) -0.0345(9) 0.060(8) Uiso 0.46(2) 1 d PD C 4 C114 C 0.407(3) 0.372(3) -0.0986(15) 0.17(2) Uiso 0.46(2) 1 d PD C 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0325(4) 0.0362(4) 0.0325(4) 0.0062(3) 0.0006(3) -0.0010(3) Rh2 0.0340(4) 0.0335(4) 0.0321(3) 0.0019(3) -0.0007(3) -0.0002(3) Rh3 0.0373(4) 0.0335(4) 0.0315(4) 0.0028(3) -0.0015(3) -0.0020(4) P11 0.0344(13) 0.0455(17) 0.0492(15) 0.0048(12) 0.0021(12) -0.0005(11) P12 0.0327(12) 0.0422(15) 0.0381(13) 0.0086(11) 0.0015(11) -0.0020(12) P21 0.0377(13) 0.0374(16) 0.0384(14) -0.0033(12) -0.0001(11) 0.0041(11) P22 0.0366(12) 0.0342(14) 0.0359(12) -0.0060(10) -0.0001(11) -0.0017(12) P31 0.0545(16) 0.0363(14) 0.0353(12) 0.0022(11) 0.0001(12) 0.0017(13) P32 0.0485(13) 0.0402(13) 0.0323(11) 0.0002(11) -0.0028(12) -0.0061(13) C1 0.037(5) 0.045(6) 0.055(6) 0.010(6) -0.001(5) -0.005(5) C2 0.039(5) 0.047(6) 0.035(5) 0.005(4) 0.003(4) -0.008(5) C3 0.044(6) 0.067(8) 0.057(7) 0.025(6) 0.003(5) -0.015(5) C4 0.050(7) 0.070(8) 0.073(8) 0.012(7) 0.017(6) -0.015(6) C5 0.055(7) 0.075(8) 0.075(9) 0.011(6) 0.018(6) -0.002(6) C6 0.052(6) 0.051(7) 0.079(7) 0.026(6) 0.020(6) -0.004(6) C7 0.046(5) 0.046(6) 0.042(6) -0.003(5) 0.005(5) -0.007(5) C8 0.052(6) 0.060(7) 0.082(9) -0.003(6) 0.013(6) 0.018(6) C9 0.031(6) 0.081(9) 0.086(9) -0.003(7) -0.007(5) 0.005(5) C10 0.033(5) 0.059(7) 0.068(7) 0.013(6) 0.001(5) 0.000(5) C11 0.071(7) 0.056(8) 0.057(7) -0.015(6) 0.016(6) -0.001(6) C12 0.053(6) 0.073(9) 0.057(7) 0.000(6) -0.018(5) -0.008(5) C13 0.051(5) 0.056(6) 0.025(4) 0.010(4) -0.006(5) -0.018(5) C14 0.056(6) 0.044(6) 0.092(9) 0.027(6) 0.002(7) 0.008(6) C15 0.052(7) 0.041(7) 0.074(8) 0.002(6) 0.007(6) -0.001(5) C16 0.038(5) 0.044(6) 0.031(5) 0.009(4) 0.000(4) -0.007(5) C17 0.039(6) 0.093(9) 0.040(6) 0.009(6) -0.012(4) -0.013(5) C18 0.076(7) 0.048(7) 0.049(6) 0.008(5) -0.008(6) -0.017(5) C21 0.047(6) 0.047(6) 0.036(5) -0.002(4) -0.007(5) 0.007(5) C22 0.045(6) 0.046(6) 0.023(4) -0.011(4) 0.010(4) 0.013(5) C23 0.054(7) 0.043(7) 0.057(7) -0.011(5) -0.007(5) -0.010(5) C24 0.080(8) 0.049(7) 0.069(8) -0.032(6) 0.006(7) 0.002(6) C25 0.065(8) 0.056(8) 0.082(9) -0.019(6) -0.015(7) 0.003(6) C26 0.037(5) 0.073(7) 0.047(6) -0.029(5) -0.003(5) 0.005(6) C27 0.048(6) 0.040(6) 0.043(6) -0.006(4) -0.005(5) -0.003(5) C28 0.069(8) 0.064(8) 0.064(8) 0.008(6) 0.004(6) -0.004(6) C29 0.053(7) 0.064(9) 0.065(8) -0.010(6) -0.012(6) 0.017(6) C30 0.044(6) 0.059(7) 0.037(5) -0.002(5) -0.007(4) 0.012(5) C31 0.061(7) 0.048(7) 0.066(8) -0.009(6) 0.009(6) -0.008(5) C32 0.078(8) 0.054(8) 0.064(7) 0.025(6) -0.001(6) 0.025(6) C33 0.049(6) 0.040(6) 0.054(6) 0.002(5) -0.014(5) -0.002(4) C34 0.035(5) 0.065(7) 0.078(8) -0.003(7) 0.003(5) 0.000(5) C35 0.048(6) 0.059(8) 0.104(11) 0.008(7) 0.026(7) -0.020(6) C36 0.051(6) 0.050(7) 0.047(6) -0.002(5) 0.002(5) 0.010(5) C37 0.062(7) 0.094(10) 0.057(7) 0.014(7) 0.006(6) 0.014(7) C38 0.092(9) 0.058(8) 0.079(9) 0.010(6) 0.052(7) -0.006(6) C41 0.039(5) 0.038(5) 0.041(5) 0.000(4) 0.014(5) -0.005(4) C42 0.027(5) 0.045(6) 0.050(6) 0.001(5) -0.005(4) -0.004(4) C43 0.064(7) 0.046(7) 0.052(6) 0.007(6) 0.018(6) -0.009(5) C44 0.071(8) 0.049(7) 0.055(7) -0.006(6) 0.009(6) 0.013(6) C45 0.059(6) 0.029(6) 0.063(7) 0.001(5) 0.020(6) -0.011(5) C46 0.086(7) 0.041(6) 0.036(5) 0.014(4) 0.030(6) 0.005(6) C47 0.090(7) 0.033(5) 0.027(4) 0.014(4) -0.005(5) 0.005(6) C48 0.115(11) 0.062(8) 0.033(6) 0.010(5) 0.006(6) 0.006(7) C49 0.097(10) 0.062(8) 0.034(6) 0.018(5) -0.021(6) 0.014(7) C50 0.082(8) 0.050(7) 0.024(5) 0.009(4) 0.010(5) 0.017(6) C51 0.091(9) 0.052(8) 0.074(9) -0.005(6) 0.016(8) -0.013(7) C52 0.042(6) 0.064(8) 0.118(11) 0.001(8) -0.015(7) 0.017(6) C53 0.075(8) 0.054(8) 0.050(6) -0.013(5) -0.025(6) 0.006(6) C54 0.130(12) 0.082(10) 0.046(7) 0.002(6) -0.014(7) 0.006(9) C55 0.102(9) 0.085(9) 0.028(5) -0.012(5) 0.011(6) -0.009(9) C56 0.067(7) 0.057(8) 0.047(6) 0.003(5) 0.021(5) -0.017(6) C57 0.060(8) 0.100(11) 0.085(9) -0.023(8) 0.024(7) 0.014(8) C58 0.092(9) 0.069(9) 0.110(12) 0.006(9) -0.056(8) 0.003(8) B1 0.057(8) 0.062(9) 0.075(10) -0.028(8) 0.015(8) -0.024(8) F1 0.188(9) 0.097(6) 0.082(5) 0.026(5) 0.026(6) -0.014(6) F2 0.075(5) 0.074(5) 0.125(7) -0.016(5) 0.021(4) -0.019(4) F3 0.061(4) 0.091(6) 0.217(11) -0.073(6) 0.042(5) -0.006(4) F4 0.082(5) 0.103(6) 0.084(5) -0.028(4) 0.019(4) -0.002(4) B2 0.106(12) 0.052(9) 0.074(10) -0.001(7) -0.011(9) 0.044(9) F5 0.100(6) 0.143(8) 0.094(6) 0.034(6) 0.001(5) 0.045(5) C203 0.133(15) 0.174(19) 0.148(19) 0.005(15) -0.019(14) 0.080(15) C204 0.092(11) 0.092(12) 0.120(14) -0.021(9) -0.017(9) 0.024(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 H1 1.88(9) . ? Rh1 P11 2.230(2) . ? Rh1 P12 2.281(2) . ? Rh1 Rh2 2.7798(10) . ? Rh1 Rh3 2.7863(10) . ? Rh2 H1 1.91(9) . ? Rh2 P21 2.228(3) . ? Rh2 P22 2.289(2) . ? Rh2 Rh3 2.7758(10) . ? Rh3 H1 1.70(9) . ? Rh3 P31 2.220(3) . ? Rh3 P32 2.294(2) . ? P11 C7 1.822(10) . ? P11 C10 1.854(10) . ? P11 C1 1.856(10) . ? P12 C2 1.820(9) . ? P12 C16 1.859(9) . ? P12 C13 1.868(9) . ? P21 C21 1.791(10) . ? P21 C27 1.837(10) . ? P21 C30 1.880(9) . ? P22 C33 1.828(9) . ? P22 C36 1.853(11) . ? P22 C22 1.865(8) . ? P31 C47 1.829(9) . ? P31 C50 1.832(11) . ? P31 C41 1.852(9) . ? P32 C42 1.807(10) . ? P32 C53 1.868(10) . ? P32 C56 1.881(10) . ? C1 C6 1.390(13) . ? C1 C2 1.391(13) . ? C2 C3 1.381(13) . ? C3 C4 1.366(14) . ? C3 H3A 0.9300 . ? C4 C5 1.429(15) . ? C4 H4A 0.9300 . ? C5 C6 1.376(14) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C11 1.505(13) . ? C7 C8 1.541(13) . ? C7 H7A 0.9800 . ? C8 C9 1.442(15) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.516(14) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C12 1.523(14) . ? C10 H10A 0.9800 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C17 1.518(12) . ? C13 C14 1.525(13) . ? C13 H13A 0.9800 . ? C14 C15 1.536(14) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.497(13) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C18 1.582(12) . ? C16 H16A 0.9800 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C21 C22 1.368(13) . ? C21 C26 1.383(12) . ? C22 C23 1.365(13) . ? C23 C24 1.373(14) . ? C23 H23A 0.9300 . ? C24 C25 1.421(14) . ? C24 H24A 0.9300 . ? C25 C26 1.350(14) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C31 1.514(13) . ? C27 C28 1.524(14) . ? C27 H27A 0.9800 . ? C28 C29 1.523(14) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.550(14) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C32 1.524(14) . ? C30 H30A 0.9800 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.508(13) . ? C33 C37 1.549(14) . ? C33 H33A 0.9800 . ? C34 C35 1.495(15) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.501(13) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C38 1.587(15) . ? C36 H36A 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C41 C42 1.364(12) . ? C41 C46 1.406(11) . ? C42 C43 1.426(13) . ? C43 C44 1.432(14) . ? C43 H43A 0.9300 . ? C44 C45 1.356(14) . ? C44 H44A 0.9300 . ? C45 C46 1.393(13) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 C51 1.504(16) . ? C47 C48 1.547(14) . ? C47 H47A 0.9800 . ? C48 C49 1.514(16) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C50 1.553(13) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C52 1.475(14) . ? C50 H50A 0.9800 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C58 1.476(15) . ? C53 C54 1.536(16) . ? C53 H53A 0.9800 . ? C54 C55 1.444(15) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 C56 1.555(14) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 C57 1.466(15) . ? C56 H56A 0.9800 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? B1 F1 1.315(17) . ? B1 F4 1.356(14) . ? B1 F2 1.393(14) . ? B1 F3 1.393(16) . ? B2 F8' 1.368(8) . ? B2 F7 1.368(8) . ? B2 F5 1.372(7) . ? B2 F6' 1.381(8) . ? B2 F6 1.387(8) . ? B2 F8 1.389(8) . ? B2 F7' 1.391(8) . ? C203 O200 1.418(16) . ? C203 O210 1.423(16) . ? C203 C204 1.511(9) . ? C203 C212 2.04(5) . ? O200 C202 1.434(17) . ? C201 C202 1.546(10) . ? O210 C212 1.429(17) . ? C211 C212 1.536(10) . ? O100 C103 1.353(17) . ? O100 C102 1.357(17) . ? C101 C102 1.58(2) . ? C103 C104 1.58(2) . ? O110 C112 1.347(17) . ? O110 C113 1.355(17) . ? C111 C112 1.58(2) . ? C113 C114 1.58(2) . ? 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 H1 Rh1 P11 163(3) . . ? H1 Rh1 P12 111(3) . . ? P11 Rh1 P12 85.07(9) . . ? H1 Rh1 Rh2 43(3) . . ? P11 Rh1 Rh2 141.29(8) . . ? P12 Rh1 Rh2 100.45(7) . . ? H1 Rh1 Rh3 37(3) . . ? P11 Rh1 Rh3 126.89(7) . . ? P12 Rh1 Rh3 147.47(7) . . ? Rh2 Rh1 Rh3 59.83(2) . . ? H1 Rh2 P21 169(3) . . ? H1 Rh2 P22 106(3) . . ? P21 Rh2 P22 85.42(9) . . ? H1 Rh2 Rh3 37(3) . . ? P21 Rh2 Rh3 140.49(7) . . ? P22 Rh2 Rh3 101.32(7) . . ? H1 Rh2 Rh1 43(3) . . ? P21 Rh2 Rh1 126.82(7) . . ? P22 Rh2 Rh1 146.85(6) . . ? Rh3 Rh2 Rh1 60.20(2) . . ? H1 Rh3 P31 169(3) . . ? H1 Rh3 P32 105(3) . . ? P31 Rh3 P32 84.75(9) . . ? H1 Rh3 Rh2 42(3) . . ? P31 Rh3 Rh2 127.07(7) . . ? P32 Rh3 Rh2 147.34(7) . . ? H1 Rh3 Rh1 41(3) . . ? P31 Rh3 Rh1 141.97(7) . . ? P32 Rh3 Rh1 100.92(6) . . ? Rh2 Rh3 Rh1 59.97(2) . . ? C7 P11 C10 94.9(4) . . ? C7 P11 C1 106.7(5) . . ? C10 P11 C1 106.9(4) . . ? C7 P11 Rh1 117.3(3) . . ? C10 P11 Rh1 120.3(3) . . ? C1 P11 Rh1 109.2(3) . . ? C2 P12 C16 104.6(4) . . ? C2 P12 C13 105.7(4) . . ? C16 P12 C13 93.8(4) . . ? C2 P12 Rh1 108.6(3) . . ? C16 P12 Rh1 119.2(3) . . ? C13 P12 Rh1 122.7(3) . . ? C21 P21 C27 108.0(5) . . ? C21 P21 C30 106.4(4) . . ? C27 P21 C30 94.0(4) . . ? C21 P21 Rh2 109.4(3) . . ? C27 P21 Rh2 116.6(3) . . ? C30 P21 Rh2 121.0(3) . . ? C33 P22 C36 93.8(4) . . ? C33 P22 C22 105.5(4) . . ? C36 P22 C22 103.9(4) . . ? C33 P22 Rh2 124.1(4) . . ? C36 P22 Rh2 119.4(3) . . ? C22 P22 Rh2 107.7(3) . . ? C47 P31 C50 97.8(4) . . ? C47 P31 C41 106.3(4) . . ? C50 P31 C41 106.8(5) . . ? C47 P31 Rh3 116.2(3) . . ? C50 P31 Rh3 118.4(3) . . ? C41 P31 Rh3 110.1(3) . . ? C42 P32 C53 109.5(5) . . ? C42 P32 C56 104.6(5) . . ? C53 P32 C56 95.5(5) . . ? C42 P32 Rh3 107.3(3) . . ? C53 P32 Rh3 119.3(3) . . ? C56 P32 Rh3 119.4(4) . . ? Rh3 H1 Rh1 102(4) . . ? Rh3 H1 Rh2 101(4) . . ? Rh1 H1 Rh2 94(4) . . ? C6 C1 C2 121.2(9) . . ? C6 C1 P11 121.9(8) . . ? C2 C1 P11 116.9(7) . . ? C3 C2 C1 118.2(9) . . ? C3 C2 P12 124.9(8) . . ? C1 C2 P12 116.6(7) . . ? C4 C3 C2 121.4(10) . . ? C4 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C3 C4 C5 120.7(11) . . ? C3 C4 H4A 119.7 . . ? C5 C4 H4A 119.7 . . ? C6 C5 C4 117.5(10) . . ? C6 C5 H5A 121.2 . . ? C4 C5 H5A 121.2 . . ? C5 C6 C1 120.7(10) . . ? C5 C6 H6A 119.6 . . ? C1 C6 H6A 119.6 . . ? C11 C7 C8 117.7(9) . . ? C11 C7 P11 117.8(8) . . ? C8 C7 P11 104.3(7) . . ? C11 C7 H7A 105.3 . . ? C8 C7 H7A 105.3 . . ? P11 C7 H7A 105.3 . . ? C9 C8 C7 108.9(8) . . ? C9 C8 H8A 109.9 . . ? C7 C8 H8A 109.9 . . ? C9 C8 H8B 109.9 . . ? C7 C8 H8B 109.9 . . ? H8A C8 H8B 108.3 . . ? C8 C9 C10 110.1(10) . . ? C8 C9 H9A 109.6 . . ? C10 C9 H9A 109.6 . . ? C8 C9 H9B 109.6 . . ? C10 C9 H9B 109.6 . . ? H9A C9 H9B 108.2 . . ? C9 C10 C12 112.3(9) . . ? C9 C10 P11 104.4(7) . . ? C12 C10 P11 115.7(7) . . ? C9 C10 H10A 108.0 . . ? C12 C10 H10A 108.0 . . ? P11 C10 H10A 108.0 . . ? C7 C11 H11A 109.5 . . ? C7 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C7 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C17 C13 C14 114.2(9) . . ? C17 C13 P12 112.6(6) . . ? C14 C13 P12 106.1(6) . . ? C17 C13 H13A 107.9 . . ? C14 C13 H13A 107.9 . . ? P12 C13 H13A 107.9 . . ? C13 C14 C15 107.0(8) . . ? C13 C14 H14A 110.3 . . ? C15 C14 H14A 110.3 . . ? C13 C14 H14B 110.3 . . ? C15 C14 H14B 110.3 . . ? H14A C14 H14B 108.6 . . ? C16 C15 C14 109.1(8) . . ? C16 C15 H15A 109.9 . . ? C14 C15 H15A 109.9 . . ? C16 C15 H15B 109.9 . . ? C14 C15 H15B 109.9 . . ? H15A C15 H15B 108.3 . . ? C15 C16 C18 117.0(8) . . ? C15 C16 P12 105.9(6) . . ? C18 C16 P12 113.7(7) . . ? C15 C16 H16A 106.5 . . ? C18 C16 H16A 106.5 . . ? P12 C16 H16A 106.5 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C22 C21 C26 116.1(9) . . ? C22 C21 P21 120.8(7) . . ? C26 C21 P21 123.1(8) . . ? C23 C22 C21 123.2(8) . . ? C23 C22 P22 122.3(8) . . ? C21 C22 P22 114.4(7) . . ? C22 C23 C24 120.2(10) . . ? C22 C23 H23A 119.9 . . ? C24 C23 H23A 119.9 . . ? C23 C24 C25 118.0(11) . . ? C23 C24 H24A 121.0 . . ? C25 C24 H24A 121.0 . . ? C26 C25 C24 119.3(10) . . ? C26 C25 H25A 120.3 . . ? C24 C25 H25A 120.4 . . ? C25 C26 C21 123.2(10) . . ? C25 C26 H26A 118.4 . . ? C21 C26 H26A 118.4 . . ? C31 C27 C28 114.2(9) . . ? C31 C27 P21 115.1(7) . . ? C28 C27 P21 106.4(7) . . ? C31 C27 H27A 106.9 . . ? C28 C27 H27A 106.9 . . ? P21 C27 H27A 106.9 . . ? C29 C28 C27 108.2(9) . . ? C29 C28 H28A 110.1 . . ? C27 C28 H28A 110.1 . . ? C29 C28 H28B 110.1 . . ? C27 C28 H28B 110.1 . . ? H28A C28 H28B 108.4 . . ? C28 C29 C30 106.5(8) . . ? C28 C29 H29A 110.4 . . ? C30 C29 H29A 110.4 . . ? C28 C29 H29B 110.4 . . ? C30 C29 H29B 110.4 . . ? H29A C29 H29B 108.6 . . ? C32 C30 C29 114.3(8) . . ? C32 C30 P21 116.2(7) . . ? C29 C30 P21 105.3(7) . . ? C32 C30 H30A 106.8 . . ? C29 C30 H30A 106.8 . . ? P21 C30 H30A 106.8 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C37 113.6(9) . . ? C34 C33 P22 106.0(7) . . ? C37 C33 P22 113.1(7) . . ? C34 C33 H33A 108.0 . . ? C37 C33 H33A 108.0 . . ? P22 C33 H33A 108.0 . . ? C35 C34 C33 106.7(9) . . ? C35 C34 H34A 110.4 . . ? C33 C34 H34A 110.4 . . ? C35 C34 H34B 110.4 . . ? C33 C34 H34B 110.4 . . ? H34A C34 H34B 108.6 . . ? C34 C35 C36 109.7(8) . . ? C34 C35 H35A 109.7 . . ? C36 C35 H35A 109.7 . . ? C34 C35 H35B 109.7 . . ? C36 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C35 C36 C38 118.1(9) . . ? C35 C36 P22 105.3(7) . . ? C38 C36 P22 116.2(7) . . ? C35 C36 H36A 105.4 . . ? C38 C36 H36A 105.4 . . ? P22 C36 H36A 105.4 . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C42 C41 C46 123.4(9) . . ? C42 C41 P31 115.4(7) . . ? C46 C41 P31 121.1(7) . . ? C41 C42 C43 120.0(9) . . ? C41 C42 P32 118.7(7) . . ? C43 C42 P32 121.0(8) . . ? C42 C43 C44 115.2(10) . . ? C42 C43 H43A 122.4 . . ? C44 C43 H43A 122.4 . . ? C45 C44 C43 124.0(11) . . ? C45 C44 H44A 118.0 . . ? C43 C44 H44A 118.0 . . ? C44 C45 C46 120.0(10) . . ? C44 C45 H45A 120.0 . . ? C46 C45 H45A 120.0 . . ? C45 C46 C41 117.4(9) . . ? C45 C46 H46A 121.3 . . ? C41 C46 H46A 121.3 . . ? C51 C47 C48 114.2(9) . . ? C51 C47 P31 119.9(7) . . ? C48 C47 P31 103.9(7) . . ? C51 C47 H47A 105.9 . . ? C48 C47 H47A 105.9 . . ? P31 C47 H47A 105.9 . . ? C49 C48 C47 106.7(8) . . ? C49 C48 H48A 110.4 . . ? C47 C48 H48A 110.4 . . ? C49 C48 H48B 110.4 . . ? C47 C48 H48B 110.4 . . ? H48A C48 H48B 108.6 . . ? C48 C49 C50 109.7(9) . . ? C48 C49 H49A 109.7 . . ? C50 C49 H49A 109.7 . . ? C48 C49 H49B 109.7 . . ? C50 C49 H49B 109.7 . . ? H49A C49 H49B 108.2 . . ? C52 C50 C49 111.5(10) . . ? C52 C50 P31 118.9(7) . . ? C49 C50 P31 102.8(7) . . ? C52 C50 H50A 107.7 . . ? C49 C50 H50A 107.7 . . ? P31 C50 H50A 107.7 . . ? C47 C51 H51A 109.5 . . ? C47 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C47 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C58 C53 C54 114.3(11) . . ? C58 C53 P32 114.7(7) . . ? C54 C53 P32 101.8(8) . . ? C58 C53 H53A 108.5 . . ? C54 C53 H53A 108.5 . . ? P32 C53 H53A 108.5 . . ? C55 C54 C53 111.0(9) . . ? C55 C54 H54A 109.4 . . ? C53 C54 H54A 109.4 . . ? C55 C54 H54B 109.4 . . ? C53 C54 H54B 109.4 . . ? H54A C54 H54B 108.0 . . ? C54 C55 C56 107.9(9) . . ? C54 C55 H55A 110.1 . . ? C56 C55 H55A 110.1 . . ? C54 C55 H55B 110.1 . . ? C56 C55 H55B 110.1 . . ? H55A C55 H55B 108.4 . . ? C57 C56 C55 113.2(10) . . ? C57 C56 P32 115.5(8) . . ? C55 C56 P32 102.9(7) . . ? C57 C56 H56A 108.3 . . ? C55 C56 H56A 108.3 . . ? P32 C56 H56A 108.3 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C53 C58 H58A 109.5 . . ? C53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C53 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? F1 B1 F4 111.5(12) . . ? F1 B1 F2 110.7(13) . . ? F4 B1 F2 109.1(11) . . ? F1 B1 F3 110.4(12) . . ? F4 B1 F3 108.6(12) . . ? F2 B1 F3 106.4(11) . . ? F8' B2 F7 114.0(14) . . ? F8' B2 F5 116.6(12) . . ? F7 B2 F5 128.4(11) . . ? F8' B2 F6' 103.8(14) . . ? F7 B2 F6' 78.5(12) . . ? F5 B2 F6' 98.4(10) . . ? F8' B2 F6 53.9(12) . . ? F7 B2 F6 107.2(14) . . ? F5 B2 F6 109.9(11) . . ? F6' B2 F6 51.0(10) . . ? F8' B2 F8 35.0(11) . . ? F7 B2 F8 113.0(12) . . ? F5 B2 F8 102.6(9) . . ? F6' B2 F8 138.9(12) . . ? F6 B2 F8 88.4(12) . . ? F8' B2 F7' 115.5(14) . . ? F7 B2 F7' 33.6(8) . . ? F5 B2 F7' 110.6(9) . . ? F6' B2 F7' 110.0(11) . . ? F6 B2 F7' 137.5(12) . . ? F8 B2 F7' 95.1(10) . . ? O200 C203 O210 37.3(11) . . ? O200 C203 C204 113.4(16) . . ? O210 C203 C204 116.2(15) . . ? O200 C203 C212 27(4) . . ? O210 C203 C212 44.5(15) . . ? C204 C203 C212 140(4) . . ? C203 O200 C202 105(2) . . ? O200 C202 C201 122(4) . . ? C203 O210 C212 91(3) . . ? O210 C212 C211 95(3) . . ? O210 C212 C203 44.3(15) . . ? C211 C212 C203 135(4) . . ? C103 O100 C102 121(3) . . ? O100 C102 C101 122(2) . . ? O100 C103 C104 108(3) . . ? C112 O110 C113 117(2) . . ? O110 C112 C111 122(3) . . ? O110 C113 C114 120(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P11 Rh1 Rh2 H1 -155(4) . . . . ? P12 Rh1 Rh2 H1 110(4) . . . . ? Rh3 Rh1 Rh2 H1 -42(4) . . . . ? H1 Rh1 Rh2 P21 175(4) . . . . ? P11 Rh1 Rh2 P21 20.36(15) . . . . ? P12 Rh1 Rh2 P21 -74.83(11) . . . . ? Rh3 Rh1 Rh2 P21 132.99(9) . . . . ? H1 Rh1 Rh2 P22 -20(4) . . . . ? P11 Rh1 Rh2 P22 -175.05(17) . . . . ? P12 Rh1 Rh2 P22 89.77(14) . . . . ? Rh3 Rh1 Rh2 P22 -62.41(12) . . . . ? H1 Rh1 Rh2 Rh3 42(4) . . . . ? P11 Rh1 Rh2 Rh3 -112.63(12) . . . . ? P12 Rh1 Rh2 Rh3 152.18(7) . . . . ? P21 Rh2 Rh3 H1 -162(4) . . . . ? P22 Rh2 Rh3 H1 101(4) . . . . ? Rh1 Rh2 Rh3 H1 -49(4) . . . . ? H1 Rh2 Rh3 P31 -176(4) . . . . ? P21 Rh2 Rh3 P31 21.68(15) . . . . ? P22 Rh2 Rh3 P31 -74.91(11) . . . . ? Rh1 Rh2 Rh3 P31 134.71(9) . . . . ? H1 Rh2 Rh3 P32 -11(4) . . . . ? P21 Rh2 Rh3 P32 -173.26(16) . . . . ? P22 Rh2 Rh3 P32 90.14(14) . . . . ? Rh1 Rh2 Rh3 P32 -60.24(13) . . . . ? H1 Rh2 Rh3 Rh1 49(4) . . . . ? P21 Rh2 Rh3 Rh1 -113.03(11) . . . . ? P22 Rh2 Rh3 Rh1 150.38(7) . . . . ? P11 Rh1 Rh3 H1 -175(5) . . . . ? P12 Rh1 Rh3 H1 -8(5) . . . . ? Rh2 Rh1 Rh3 H1 51(5) . . . . ? H1 Rh1 Rh3 P31 -164(5) . . . . ? P11 Rh1 Rh3 P31 20.78(16) . . . . ? P12 Rh1 Rh3 P31 -171.60(16) . . . . ? Rh2 Rh1 Rh3 P31 -113.03(12) . . . . ? H1 Rh1 Rh3 P32 101(5) . . . . ? P11 Rh1 Rh3 P32 -74.69(12) . . . . ? P12 Rh1 Rh3 P32 92.93(15) . . . . ? Rh2 Rh1 Rh3 P32 151.50(7) . . . . ? H1 Rh1 Rh3 Rh2 -51(5) . . . . ? P11 Rh1 Rh3 Rh2 133.80(10) . . . . ? P12 Rh1 Rh3 Rh2 -58.57(13) . . . . ? H1 Rh1 P11 C7 28(9) . . . . ? P12 Rh1 P11 C7 -136.2(4) . . . . ? Rh2 Rh1 P11 C7 123.2(4) . . . . ? Rh3 Rh1 P11 C7 37.2(4) . . . . ? H1 Rh1 P11 C10 -87(9) . . . . ? P12 Rh1 P11 C10 109.4(4) . . . . ? Rh2 Rh1 P11 C10 8.8(4) . . . . ? Rh3 Rh1 P11 C10 -77.3(4) . . . . ? H1 Rh1 P11 C1 149(9) . . . . ? P12 Rh1 P11 C1 -14.7(4) . . . . ? Rh2 Rh1 P11 C1 -115.3(4) . . . . ? Rh3 Rh1 P11 C1 158.7(3) . . . . ? H1 Rh1 P12 C2 -158(3) . . . . ? P11 Rh1 P12 C2 17.1(3) . . . . ? Rh2 Rh1 P12 C2 158.4(3) . . . . ? Rh3 Rh1 P12 C2 -153.0(3) . . . . ? H1 Rh1 P12 C16 82(3) . . . . ? P11 Rh1 P12 C16 -102.4(4) . . . . ? Rh2 Rh1 P12 C16 38.9(4) . . . . ? Rh3 Rh1 P12 C16 87.5(4) . . . . ? H1 Rh1 P12 C13 -34(3) . . . . ? P11 Rh1 P12 C13 140.8(4) . . . . ? Rh2 Rh1 P12 C13 -77.9(4) . . . . ? Rh3 Rh1 P12 C13 -29.3(4) . . . . ? H1 Rh2 P21 C21 177(14) . . . . ? P22 Rh2 P21 C21 -11.1(3) . . . . ? Rh3 Rh2 P21 C21 -113.4(3) . . . . ? Rh1 Rh2 P21 C21 160.5(3) . . . . ? H1 Rh2 P21 C27 54(14) . . . . ? P22 Rh2 P21 C27 -134.0(4) . . . . ? Rh3 Rh2 P21 C27 123.8(4) . . . . ? Rh1 Rh2 P21 C27 37.6(4) . . . . ? H1 Rh2 P21 C30 -59(14) . . . . ? P22 Rh2 P21 C30 113.0(4) . . . . ? Rh3 Rh2 P21 C30 10.7(4) . . . . ? Rh1 Rh2 P21 C30 -75.4(4) . . . . ? H1 Rh2 P22 C33 -44(3) . . . . ? P21 Rh2 P22 C33 137.2(4) . . . . ? Rh3 Rh2 P22 C33 -82.1(4) . . . . ? Rh1 Rh2 P22 C33 -30.4(4) . . . . ? H1 Rh2 P22 C36 74(3) . . . . ? P21 Rh2 P22 C36 -104.5(4) . . . . ? Rh3 Rh2 P22 C36 36.2(4) . . . . ? Rh1 Rh2 P22 C36 87.8(4) . . . . ? H1 Rh2 P22 C22 -168(3) . . . . ? P21 Rh2 P22 C22 13.5(3) . . . . ? Rh3 Rh2 P22 C22 154.2(3) . . . . ? Rh1 Rh2 P22 C22 -154.2(3) . . . . ? H1 Rh3 P31 C47 24(15) . . . . ? P32 Rh3 P31 C47 -133.3(4) . . . . ? Rh2 Rh3 P31 C47 38.6(4) . . . . ? Rh1 Rh3 P31 C47 125.6(4) . . . . ? H1 Rh3 P31 C50 -92(15) . . . . ? P32 Rh3 P31 C50 110.7(4) . . . . ? Rh2 Rh3 P31 C50 -77.3(4) . . . . ? Rh1 Rh3 P31 C50 9.7(4) . . . . ? H1 Rh3 P31 C41 145(15) . . . . ? P32 Rh3 P31 C41 -12.5(3) . . . . ? Rh2 Rh3 P31 C41 159.5(3) . . . . ? Rh1 Rh3 P31 C41 -113.5(3) . . . . ? H1 Rh3 P32 C42 -159(3) . . . . ? P31 Rh3 P32 C42 16.6(3) . . . . ? Rh2 Rh3 P32 C42 -151.5(3) . . . . ? Rh1 Rh3 P32 C42 158.5(3) . . . . ? H1 Rh3 P32 C53 -34(3) . . . . ? P31 Rh3 P32 C53 141.7(5) . . . . ? Rh2 Rh3 P32 C53 -26.4(5) . . . . ? Rh1 Rh3 P32 C53 -76.3(4) . . . . ? H1 Rh3 P32 C56 82(3) . . . . ? P31 Rh3 P32 C56 -102.0(4) . . . . ? Rh2 Rh3 P32 C56 89.9(4) . . . . ? Rh1 Rh3 P32 C56 40.0(4) . . . . ? P31 Rh3 H1 Rh1 114(14) . . . . ? P32 Rh3 H1 Rh1 -89(3) . . . . ? Rh2 Rh3 H1 Rh1 97(5) . . . . ? P31 Rh3 H1 Rh2 17(18) . . . . ? P32 Rh3 H1 Rh2 174(2) . . . . ? Rh1 Rh3 H1 Rh2 -97(5) . . . . ? P11 Rh1 H1 Rh3 13(13) . . . . ? P12 Rh1 H1 Rh3 175(3) . . . . ? Rh2 Rh1 H1 Rh3 -102(5) . . . . ? P11 Rh1 H1 Rh2 114(8) . . . . ? P12 Rh1 H1 Rh2 -83(3) . . . . ? Rh3 Rh1 H1 Rh2 102(5) . . . . ? P21 Rh2 H1 Rh3 84(15) . . . . ? P22 Rh2 H1 Rh3 -88(4) . . . . ? Rh1 Rh2 H1 Rh3 103(5) . . . . ? P21 Rh2 H1 Rh1 -19(17) . . . . ? P22 Rh2 H1 Rh1 169(2) . . . . ? Rh3 Rh2 H1 Rh1 -103(5) . . . . ? C7 P11 C1 C6 -45.8(10) . . . . ? C10 P11 C1 C6 54.9(10) . . . . ? Rh1 P11 C1 C6 -173.5(8) . . . . ? C7 P11 C1 C2 136.8(8) . . . . ? C10 P11 C1 C2 -122.5(8) . . . . ? Rh1 P11 C1 C2 9.1(9) . . . . ? C6 C1 C2 C3 2.7(15) . . . . ? P11 C1 C2 C3 -180.0(8) . . . . ? C6 C1 C2 P12 -172.1(8) . . . . ? P11 C1 C2 P12 5.3(10) . . . . ? C16 P12 C2 C3 -63.0(10) . . . . ? C13 P12 C2 C3 35.3(10) . . . . ? Rh1 P12 C2 C3 168.6(8) . . . . ? C16 P12 C2 C1 111.3(8) . . . . ? C13 P12 C2 C1 -150.4(7) . . . . ? Rh1 P12 C2 C1 -17.0(8) . . . . ? C1 C2 C3 C4 -0.4(16) . . . . ? P12 C2 C3 C4 173.9(9) . . . . ? C2 C3 C4 C5 1.2(18) . . . . ? C3 C4 C5 C6 -4.3(18) . . . . ? C4 C5 C6 C1 6.5(17) . . . . ? C2 C1 C6 C5 -5.9(17) . . . . ? P11 C1 C6 C5 176.8(9) . . . . ? C10 P11 C7 C11 -146.9(8) . . . . ? C1 P11 C7 C11 -37.6(8) . . . . ? Rh1 P11 C7 C11 85.2(8) . . . . ? C10 P11 C7 C8 -14.4(8) . . . . ? C1 P11 C7 C8 94.9(7) . . . . ? Rh1 P11 C7 C8 -142.3(6) . . . . ? C11 C7 C8 C9 168.9(10) . . . . ? P11 C7 C8 C9 36.3(11) . . . . ? C7 C8 C9 C10 -46.2(13) . . . . ? C8 C9 C10 C12 158.8(9) . . . . ? C8 C9 C10 P11 32.6(10) . . . . ? C7 P11 C10 C9 -9.0(8) . . . . ? C1 P11 C10 C9 -118.2(7) . . . . ? Rh1 P11 C10 C9 116.7(6) . . . . ? C7 P11 C10 C12 -133.0(8) . . . . ? C1 P11 C10 C12 117.8(8) . . . . ? Rh1 P11 C10 C12 -7.3(9) . . . . ? C2 P12 C13 C17 115.9(7) . . . . ? C16 P12 C13 C17 -137.8(7) . . . . ? Rh1 P12 C13 C17 -9.1(8) . . . . ? C2 P12 C13 C14 -118.5(7) . . . . ? C16 P12 C13 C14 -12.2(7) . . . . ? Rh1 P12 C13 C14 116.5(6) . . . . ? C17 C13 C14 C15 158.8(8) . . . . ? P12 C13 C14 C15 34.1(9) . . . . ? C13 C14 C15 C16 -46.8(11) . . . . ? C14 C15 C16 C18 163.9(9) . . . . ? C14 C15 C16 P12 36.0(10) . . . . ? C2 P12 C16 C15 93.9(7) . . . . ? C13 P12 C16 C15 -13.4(7) . . . . ? Rh1 P12 C16 C15 -144.6(5) . . . . ? C2 P12 C16 C18 -36.0(7) . . . . ? C13 P12 C16 C18 -143.3(6) . . . . ? Rh1 P12 C16 C18 85.5(6) . . . . ? C27 P21 C21 C22 133.5(8) . . . . ? C30 P21 C21 C22 -126.7(8) . . . . ? Rh2 P21 C21 C22 5.7(9) . . . . ? C27 P21 C21 C26 -47.7(10) . . . . ? C30 P21 C21 C26 52.1(10) . . . . ? Rh2 P21 C21 C26 -175.6(8) . . . . ? C26 C21 C22 C23 3.0(14) . . . . ? P21 C21 C22 C23 -178.1(8) . . . . ? C26 C21 C22 P22 -172.9(8) . . . . ? P21 C21 C22 P22 5.9(10) . . . . ? C33 P22 C22 C23 35.3(9) . . . . ? C36 P22 C22 C23 -62.8(9) . . . . ? Rh2 P22 C22 C23 169.6(8) . . . . ? C33 P22 C22 C21 -148.7(7) . . . . ? C36 P22 C22 C21 113.3(7) . . . . ? Rh2 P22 C22 C21 -14.4(7) . . . . ? C21 C22 C23 C24 -1.5(16) . . . . ? P22 C22 C23 C24 174.2(9) . . . . ? C22 C23 C24 C25 -1.6(17) . . . . ? C23 C24 C25 C26 3.0(18) . . . . ? C24 C25 C26 C21 -1.4(18) . . . . ? C22 C21 C26 C25 -1.6(16) . . . . ? P21 C21 C26 C25 179.6(9) . . . . ? C21 P21 C27 C31 -32.2(8) . . . . ? C30 P21 C27 C31 -140.9(8) . . . . ? Rh2 P21 C27 C31 91.3(7) . . . . ? C21 P21 C27 C28 95.4(7) . . . . ? C30 P21 C27 C28 -13.3(8) . . . . ? Rh2 P21 C27 C28 -141.1(6) . . . . ? C31 C27 C28 C29 165.2(9) . . . . ? P21 C27 C28 C29 37.2(10) . . . . ? C27 C28 C29 C30 -48.1(11) . . . . ? C28 C29 C30 C32 164.6(9) . . . . ? C28 C29 C30 P21 35.8(10) . . . . ? C21 P21 C30 C32 109.4(8) . . . . ? C27 P21 C30 C32 -140.6(8) . . . . ? Rh2 P21 C30 C32 -16.1(9) . . . . ? C21 P21 C30 C29 -123.0(7) . . . . ? C27 P21 C30 C29 -12.9(7) . . . . ? Rh2 P21 C30 C29 111.5(6) . . . . ? C36 P22 C33 C34 -17.5(8) . . . . ? C22 P22 C33 C34 -123.0(7) . . . . ? Rh2 P22 C33 C34 112.3(7) . . . . ? C36 P22 C33 C37 -142.5(8) . . . . ? C22 P22 C33 C37 112.0(8) . . . . ? Rh2 P22 C33 C37 -12.7(9) . . . . ? C37 C33 C34 C35 163.1(9) . . . . ? P22 C33 C34 C35 38.4(10) . . . . ? C33 C34 C35 C36 -46.9(12) . . . . ? C34 C35 C36 C38 163.7(10) . . . . ? C34 C35 C36 P22 32.1(11) . . . . ? C33 P22 C36 C35 -7.8(8) . . . . ? C22 P22 C36 C35 99.2(8) . . . . ? Rh2 P22 C36 C35 -140.8(7) . . . . ? C33 P22 C36 C38 -140.5(8) . . . . ? C22 P22 C36 C38 -33.5(8) . . . . ? Rh2 P22 C36 C38 86.4(8) . . . . ? C47 P31 C41 C42 131.2(7) . . . . ? C50 P31 C41 C42 -125.2(7) . . . . ? Rh3 P31 C41 C42 4.5(8) . . . . ? C47 P31 C41 C46 -45.2(9) . . . . ? C50 P31 C41 C46 58.3(9) . . . . ? Rh3 P31 C41 C46 -171.9(7) . . . . ? C46 C41 C42 C43 0.7(14) . . . . ? P31 C41 C42 C43 -175.6(7) . . . . ? C46 C41 C42 P32 -173.4(7) . . . . ? P31 C41 C42 P32 10.3(10) . . . . ? C53 P32 C42 C41 -150.6(8) . . . . ? C56 P32 C42 C41 108.0(8) . . . . ? Rh3 P32 C42 C41 -19.8(8) . . . . ? C53 P32 C42 C43 35.3(9) . . . . ? C56 P32 C42 C43 -66.1(8) . . . . ? Rh3 P32 C42 C43 166.1(7) . . . . ? C41 C42 C43 C44 -0.5(13) . . . . ? P32 C42 C43 C44 173.5(7) . . . . ? C42 C43 C44 C45 -1.2(15) . . . . ? C43 C44 C45 C46 2.6(16) . . . . ? C44 C45 C46 C41 -2.3(15) . . . . ? C42 C41 C46 C45 0.6(14) . . . . ? P31 C41 C46 C45 176.8(7) . . . . ? C50 P31 C47 C51 -144.8(8) . . . . ? C41 P31 C47 C51 -34.7(9) . . . . ? Rh3 P31 C47 C51 88.2(8) . . . . ? C50 P31 C47 C48 -15.8(8) . . . . ? C41 P31 C47 C48 94.3(8) . . . . ? Rh3 P31 C47 C48 -142.8(6) . . . . ? C51 C47 C48 C49 169.8(9) . . . . ? P31 C47 C48 C49 37.4(10) . . . . ? C47 C48 C49 C50 -48.0(11) . . . . ? C48 C49 C50 C52 162.3(9) . . . . ? C48 C49 C50 P31 33.8(10) . . . . ? C47 P31 C50 C52 -133.2(9) . . . . ? C41 P31 C50 C52 117.2(9) . . . . ? Rh3 P31 C50 C52 -7.7(10) . . . . ? C47 P31 C50 C49 -9.4(8) . . . . ? C41 P31 C50 C49 -119.1(7) . . . . ? Rh3 P31 C50 C49 116.0(6) . . . . ? C42 P32 C53 C58 114.9(9) . . . . ? C56 P32 C53 C58 -137.5(10) . . . . ? Rh3 P32 C53 C58 -9.2(11) . . . . ? C42 P32 C53 C54 -121.0(8) . . . . ? C56 P32 C53 C54 -13.4(8) . . . . ? Rh3 P32 C53 C54 114.9(7) . . . . ? C58 C53 C54 C55 163.3(10) . . . . ? P32 C53 C54 C55 38.9(11) . . . . ? C53 C54 C55 C56 -51.4(13) . . . . ? C54 C55 C56 C57 161.5(10) . . . . ? C54 C55 C56 P32 36.1(11) . . . . ? C42 P32 C56 C57 -23.7(10) . . . . ? C53 P32 C56 C57 -135.5(9) . . . . ? Rh3 P32 C56 C57 96.3(9) . . . . ? C42 P32 C56 C55 100.2(8) . . . . ? C53 P32 C56 C55 -11.7(8) . . . . ? Rh3 P32 C56 C55 -139.9(6) . . . . ? O210 C203 O200 C202 58(3) . . . . ? C204 C203 O200 C202 161(3) . . . . ? C212 C203 O200 C202 -31(4) . . . . ? C203 O200 C202 C201 -123(4) . . . . ? O200 C203 O210 C212 -41(5) . . . . ? C204 C203 O210 C212 -136(5) . . . . ? C203 O210 C212 C211 -158(6) . . . . ? O200 C203 C212 O210 60(3) . . . . ? C204 C203 C212 O210 77(5) . . . . ? O200 C203 C212 C211 92(9) . . . . ? O210 C203 C212 C211 32(7) . . . . ? C204 C203 C212 C211 109(10) . . . . ? C103 O100 C102 C101 96(6) . . . . ? C102 O100 C103 C104 -161(3) . . . . ? C113 O110 C112 C111 -133(4) . . . . ? C112 O110 C113 C114 175(3) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.69 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.027 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.104 # Attachment '- final ccdc793506.CIF' #====================================================================== data_ks895_TangPHOS_COD _database_code_depnum_ccdc_archive 'CCDC 793500' #TrackingRef '- final ccdc793506.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H44 B F4 P2 Rh' _chemical_formula_weight 584.25 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 18.240(4) _cell_length_b 8.0358(16) _cell_length_c 19.188(4) _cell_angle_alpha 90.00 _cell_angle_beta 109.06(3) _cell_angle_gamma 90.00 _cell_volume 2658.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 28661 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 28.32 _exptl_crystal_description plate _exptl_crystal_colour 'pale red' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.300 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.460 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 0.801 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 110 mm ; _diffrn_reflns_number 22973 _diffrn_reflns_av_R_equivalents 0.0610 _diffrn_reflns_av_sigmaI/netI 0.0447 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 27.90 _reflns_number_total 6252 _reflns_number_gt 5793 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The following restraints were used to get the correct geometries for the BF4 anions: SADI 0.01 B1 F1 B1 F2 B1 F3 B1 F4 DANG 2.229 0.005 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 SADI 0.01 B2 F5 B2 F6 B2 F7 B2 F8 DANG 2.229 0.005 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8 ; _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^)+(0.0754P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(3) _refine_ls_number_reflns 6252 _refine_ls_number_parameters 289 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.0376 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.0967 _refine_ls_wR_factor_gt 0.0957 _refine_ls_goodness_of_fit_ref 0.976 _refine_ls_restrained_S_all 1.009 _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 0.305136(12) 0.43756(4) 0.297081(11) 0.02242(8) Uani 1 1 d . . . P1 P 0.41211(5) 0.50690(12) 0.26493(5) 0.02181(17) Uani 1 1 d . B . P2 P 0.24373(5) 0.39940(10) 0.17302(4) 0.0212(2) Uani 1 1 d . B . C1 C 0.3647(3) 0.5240(8) 0.4138(3) 0.0357(11) Uani 1 1 d . . . H1A H 0.4160 0.5735 0.4223 0.043 Uiso 1 1 calc R . . C2 C 0.3639(3) 0.3556(8) 0.4131(3) 0.0395(12) Uani 1 1 d . . . H2A H 0.4152 0.3070 0.4208 0.047 Uiso 1 1 calc R . . C3 C 0.3122(4) 0.2460(10) 0.4409(4) 0.0627(18) Uani 1 1 d . . . H3A H 0.3417 0.1506 0.4661 0.075 Uiso 1 1 calc R . . H3B H 0.2953 0.3077 0.4763 0.075 Uiso 1 1 calc R . . C4 C 0.2432(4) 0.1871(11) 0.3805(3) 0.083(3) Uani 1 1 d . . . H4A H 0.2040 0.1528 0.4016 0.099 Uiso 1 1 calc R . . H4B H 0.2578 0.0896 0.3582 0.099 Uiso 1 1 calc R . . C5 C 0.2078(3) 0.3126(9) 0.3208(3) 0.0549(17) Uani 1 1 d . . . H5A H 0.1677 0.2679 0.2773 0.066 Uiso 1 1 calc R . . C6 C 0.2021(3) 0.4737(12) 0.3316(3) 0.070(3) Uani 1 1 d . . . H6A H 0.1588 0.5257 0.2932 0.084 Uiso 1 1 calc R . . C7 C 0.2233(3) 0.5660(11) 0.4050(3) 0.074(2) Uani 1 1 d . . . H7A H 0.2169 0.4909 0.4422 0.088 Uiso 1 1 calc R . . H7B H 0.1873 0.6576 0.4002 0.088 Uiso 1 1 calc R . . C8 C 0.3077(4) 0.6361(11) 0.4323(4) 0.064(2) Uani 1 1 d . . . H8A H 0.3082 0.7442 0.4100 0.077 Uiso 1 1 calc R . . H8B H 0.3239 0.6514 0.4853 0.077 Uiso 1 1 calc R . . C9 C 0.4332(3) 0.7312(5) 0.2777(3) 0.0446(11) Uani 1 1 d . . . H9A H 0.4179 0.7749 0.3181 0.054 Uiso 0.40 1 calc PR A 1 H9B H 0.4879 0.7530 0.2876 0.054 Uiso 0.40 1 calc PR A 1 H9C H 0.3916 0.7887 0.2889 0.054 Uiso 0.60 1 calc PR A 2 H9D H 0.4812 0.7498 0.3178 0.054 Uiso 0.60 1 calc PR A 2 C10 C 0.3863(11) 0.8050(15) 0.2070(9) 0.070(5) Uani 0.40 1 d P B 1 H10A H 0.3341 0.8247 0.2080 0.084 Uiso 0.40 1 calc PR B 1 H10B H 0.4083 0.9118 0.2011 0.084 Uiso 0.40 1 calc PR B 1 C10' C 0.4402(3) 0.7941(6) 0.2044(3) 0.048(2) Uani 0.60 1 d P B 2 H10C H 0.4300 0.9127 0.1992 0.057 Uiso 0.60 1 calc PR B 2 H10D H 0.4920 0.7736 0.2028 0.057 Uiso 0.60 1 calc PR B 2 C11 C 0.3821(3) 0.7016(6) 0.1446(3) 0.0510(12) Uani 1 1 d R . . H11A H 0.4239 0.7319 0.1262 0.061 Uiso 0.40 1 calc PR B 1 H11B H 0.3335 0.7231 0.1057 0.061 Uiso 0.40 1 calc PR B 1 H11C H 0.3914 0.7202 0.0983 0.061 Uiso 0.60 1 calc PR B 2 H11D H 0.3304 0.7416 0.1395 0.061 Uiso 0.60 1 calc PR B 2 C12 C 0.3877(2) 0.5144(5) 0.16257(19) 0.0285(7) Uani 1 1 d . B . H12A H 0.4313 0.4678 0.1497 0.034 Uiso 1 1 calc R . . C13 C 0.3148(2) 0.4160(6) 0.12202(17) 0.0270(8) Uani 1 1 d . . . H13A H 0.2892 0.4690 0.0742 0.032 Uiso 1 1 calc R B . C14 C 0.3335(3) 0.2353(6) 0.1090(3) 0.0457(11) Uani 1 1 d . B . H14A H 0.3541 0.2292 0.0684 0.055 Uiso 1 1 calc R . . H14B H 0.3719 0.1907 0.1527 0.055 Uiso 1 1 calc R . . C15 C 0.2585(3) 0.1362(6) 0.0909(3) 0.0436(10) Uani 1 1 d . . . H15A H 0.2233 0.1674 0.0428 0.052 Uiso 1 1 calc R B . H15B H 0.2691 0.0180 0.0907 0.052 Uiso 1 1 calc R . . C16 C 0.2232(3) 0.1765(5) 0.1501(2) 0.0344(8) Uani 1 1 d . B . H16A H 0.2462 0.1078 0.1933 0.041 Uiso 1 1 calc R . . H16B H 0.1677 0.1567 0.1321 0.041 Uiso 1 1 calc R . . C17 C 0.5084(2) 0.3998(5) 0.3041(2) 0.0327(10) Uani 1 1 d . . . C18 C 0.5646(2) 0.4584(10) 0.2637(3) 0.0527(14) Uani 1 1 d . B . H18A H 0.6134 0.4022 0.2839 0.079 Uiso 1 1 calc R . . H18B H 0.5725 0.5763 0.2700 0.079 Uiso 1 1 calc R . . H18C H 0.5429 0.4332 0.2121 0.079 Uiso 1 1 calc R . . C19 C 0.5442(2) 0.4451(9) 0.3856(2) 0.0449(9) Uani 1 1 d . B . H19A H 0.5934 0.3902 0.4058 0.067 Uiso 1 1 calc R . . H19B H 0.5102 0.4101 0.4118 0.067 Uiso 1 1 calc R . . H19C H 0.5516 0.5634 0.3905 0.067 Uiso 1 1 calc R . . C20 C 0.4959(3) 0.2132(6) 0.2958(3) 0.0504(12) Uani 1 1 d . B . H20A H 0.5448 0.1572 0.3155 0.076 Uiso 1 1 calc R . . H20B H 0.4730 0.1859 0.2445 0.076 Uiso 1 1 calc R . . H20C H 0.4619 0.1785 0.3222 0.076 Uiso 1 1 calc R . . C21 C 0.1533(2) 0.5136(6) 0.1185(2) 0.0354(8) Uani 1 1 d . . . C22 C 0.1287(3) 0.4665(9) 0.0357(2) 0.0526(16) Uani 1 1 d . B . H22A H 0.0825 0.5265 0.0091 0.079 Uiso 1 1 calc R . . H22B H 0.1187 0.3491 0.0302 0.079 Uiso 1 1 calc R . . H22C H 0.1695 0.4948 0.0165 0.079 Uiso 1 1 calc R . . C23 C 0.1683(4) 0.6964(7) 0.1301(5) 0.081(2) Uani 1 1 d . B . H23A H 0.1227 0.7571 0.1026 0.122 Uiso 1 1 calc R . . H23B H 0.2107 0.7274 0.1136 0.122 Uiso 1 1 calc R . . H23C H 0.1811 0.7219 0.1816 0.122 Uiso 1 1 calc R . . C24 C 0.0854(2) 0.4624(11) 0.1422(2) 0.0547(17) Uani 1 1 d . B . H24A H 0.0399 0.5221 0.1136 0.082 Uiso 1 1 calc R . . H24B H 0.0964 0.4875 0.1935 0.082 Uiso 1 1 calc R . . H24C H 0.0766 0.3450 0.1345 0.082 Uiso 1 1 calc R . . B1 B 0.4787(5) 0.9343(12) 0.4858(5) 0.092(5) Uiso 0.50 1 d PD . . F1 F 0.5132(6) 1.0861(11) 0.4962(7) 0.108(3) Uiso 0.50 1 d PD . . F2 F 0.4507(5) 0.8968(13) 0.5422(4) 0.118(4) Uiso 0.50 1 d PD . . F3 F 0.5258(6) 0.8120(13) 0.4774(6) 0.145(5) Uiso 0.50 1 d PD . . F4 F 0.4165(4) 0.9429(15) 0.4214(4) 0.100(2) Uiso 0.50 1 d PD . . B2 B 0.0000 0.9993(9) 0.0000 0.0522(19) Uiso 1 2 d SD . . F5 F -0.0052(7) 1.1249(12) 0.0465(6) 0.226(9) Uiso 0.50 1 d PD . . F6 F 0.0794(3) 0.9994(12) 0.0034(5) 0.104(3) Uiso 0.50 1 d PD . . F7 F -0.0153(5) 0.8525(9) 0.0253(4) 0.092(3) Uiso 0.50 1 d PD . . F8 F -0.0409(4) 1.0348(12) -0.0701(3) 0.109(3) Uiso 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01885(11) 0.03337(14) 0.01454(11) -0.00120(14) 0.00476(7) 0.00018(13) P1 0.0220(4) 0.0221(4) 0.0209(4) -0.0022(3) 0.0064(3) -0.0031(3) P2 0.0212(4) 0.0249(6) 0.0163(3) -0.0006(3) 0.0044(3) -0.0009(3) C1 0.028(2) 0.058(4) 0.019(2) -0.008(2) 0.0040(19) 0.000(2) C2 0.034(3) 0.059(4) 0.021(2) 0.009(2) 0.004(2) -0.002(2) C3 0.062(4) 0.083(5) 0.047(3) 0.015(3) 0.023(3) -0.020(3) C4 0.081(4) 0.119(6) 0.044(3) 0.022(4) 0.015(3) -0.055(4) C5 0.032(2) 0.111(5) 0.026(2) -0.002(3) 0.0151(19) -0.022(3) C6 0.026(2) 0.161(10) 0.023(2) -0.015(3) 0.0081(15) 0.019(4) C7 0.048(3) 0.137(7) 0.035(3) -0.020(3) 0.012(2) 0.028(4) C8 0.052(3) 0.097(5) 0.039(3) -0.033(3) 0.009(3) 0.014(3) C9 0.063(3) 0.023(2) 0.049(3) -0.0101(18) 0.020(2) -0.0148(19) C10 0.087(11) 0.017(5) 0.073(9) 0.014(6) -0.019(9) -0.011(7) C10' 0.056(5) 0.029(4) 0.057(5) 0.009(3) 0.018(4) -0.018(4) C11 0.061(3) 0.041(3) 0.044(3) 0.015(2) 0.008(2) -0.014(2) C12 0.0280(17) 0.0390(19) 0.0201(15) 0.0043(14) 0.0102(13) -0.0056(16) C13 0.0304(15) 0.035(2) 0.0166(12) -0.0027(15) 0.0091(11) -0.0024(16) C14 0.044(2) 0.044(3) 0.051(3) -0.021(2) 0.017(2) 0.000(2) C15 0.056(3) 0.029(2) 0.043(2) -0.0144(18) 0.012(2) -0.0037(19) C16 0.043(2) 0.0271(19) 0.0321(19) 0.0002(15) 0.0110(17) -0.0068(16) C17 0.0201(15) 0.044(3) 0.0311(17) -0.0032(15) 0.0039(13) 0.0012(14) C18 0.0249(17) 0.081(4) 0.053(2) -0.010(3) 0.0140(16) -0.006(3) C19 0.0243(15) 0.066(3) 0.0347(17) -0.007(3) -0.0030(13) 0.009(3) C20 0.037(2) 0.045(3) 0.056(3) -0.005(2) -0.002(2) 0.016(2) C21 0.0243(17) 0.046(2) 0.0273(18) 0.0034(16) -0.0029(14) 0.0056(16) C22 0.040(2) 0.086(5) 0.0234(17) 0.008(2) -0.0014(15) -0.002(3) C23 0.050(3) 0.039(3) 0.123(6) -0.003(3) -0.014(4) 0.021(3) C24 0.0250(17) 0.102(6) 0.0334(19) -0.007(3) 0.0049(14) 0.005(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C6 2.207(5) . ? Rh1 C5 2.213(5) . ? Rh1 C2 2.232(5) . ? Rh1 C1 2.256(5) . ? Rh1 P2 2.2964(11) . ? Rh1 P1 2.2989(10) . ? P1 C9 1.843(4) . ? P1 C12 1.868(4) . ? P1 C17 1.879(4) . ? P2 C16 1.853(4) . ? P2 C13 1.867(3) . ? P2 C21 1.879(4) . ? C1 C2 1.353(6) . ? C1 C8 1.503(8) . ? C1 H1A 0.9800 . ? C2 C3 1.509(8) . ? C2 H2A 0.9800 . ? C3 C4 1.483(9) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.505(10) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.320(12) . ? C5 H5A 0.9800 . ? C6 C7 1.526(8) . ? C6 H6A 0.9800 . ? C7 C8 1.560(10) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.472(14) . ? C9 C10' 1.538(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 H9C 0.9700 . ? C9 H9D 0.9700 . ? C10 C11 1.439(18) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10' C11 1.4830 . ? C10' H10C 0.9700 . ? C10' H10D 0.9700 . ? C11 C12 1.539(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 H11C 0.9700 . ? C11 H11D 0.9700 . ? C12 C13 1.524(5) . ? C12 H12A 0.9800 . ? C13 C14 1.531(6) . ? C13 H13A 0.9800 . ? C14 C15 1.522(7) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.512(6) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C20 1.517(7) . ? C17 C19 1.530(5) . ? C17 C18 1.546(6) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C23 1.498(8) . ? C21 C24 1.510(6) . ? C21 C22 1.549(6) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? B1 B1 0.789(17) 2_656 ? B1 F3 1.229(11) 2_656 ? B1 F1 1.263(9) 2_656 ? B1 F3 1.350(6) . ? B1 F1 1.357(6) . ? B1 F2 1.373(6) . ? B1 F4 1.380(6) . ? B1 F2 1.577(14) 2_656 ? F1 F1 0.55(2) 2_656 ? F1 B1 1.263(9) 2_656 ? F2 F3 0.946(16) 2_656 ? F2 B1 1.577(14) 2_656 ? F3 F2 0.946(16) 2_656 ? F3 B1 1.229(11) 2_656 ? F3 F3 1.476(17) 2_656 ? B2 F7 1.338(6) . ? B2 F7 1.338(6) 2 ? B2 F8 1.339(5) . ? B2 F8 1.339(5) 2 ? B2 F5 1.371(5) 2 ? B2 F5 1.371(5) . ? B2 F6 1.429(5) . ? B2 F6 1.429(5) 2 ? F5 F8 1.090(15) 2 ? F5 F6 1.710(14) 2 ? F6 F7 1.626(12) 2 ? F6 F8 1.674(10) 2 ? F6 F5 1.709(14) 2 ? F7 F7 1.267(15) 2 ? F7 F6 1.626(12) 2 ? F8 F5 1.090(15) 2 ? F8 F6 1.674(10) 2 ? 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 C6 Rh1 C5 34.8(3) . . ? C6 Rh1 C2 85.3(2) . . ? C5 Rh1 C2 79.5(2) . . ? C6 Rh1 C1 81.0(2) . . ? C5 Rh1 C1 95.4(2) . . ? C2 Rh1 C1 35.09(16) . . ? C6 Rh1 P2 98.86(14) . . ? C5 Rh1 P2 89.99(14) . . ? C2 Rh1 P2 155.16(18) . . ? C1 Rh1 P2 169.70(16) . . ? C6 Rh1 P1 158.4(3) . . ? C5 Rh1 P1 166.81(19) . . ? C2 Rh1 P1 99.54(15) . . ? C1 Rh1 P1 90.90(14) . . ? P2 Rh1 P1 85.62(4) . . ? C9 P1 C12 94.4(2) . . ? C9 P1 C17 105.5(2) . . ? C12 P1 C17 107.82(18) . . ? C9 P1 Rh1 111.08(17) . . ? C12 P1 Rh1 110.99(12) . . ? C17 P1 Rh1 123.14(13) . . ? C16 P2 C13 93.8(2) . . ? C16 P2 C21 105.5(2) . . ? C13 P2 C21 107.84(18) . . ? C16 P2 Rh1 111.57(14) . . ? C13 P2 Rh1 110.29(11) . . ? C21 P2 Rh1 123.68(14) . . ? C2 C1 C8 126.5(7) . . ? C2 C1 Rh1 71.5(4) . . ? C8 C1 Rh1 105.8(3) . . ? C2 C1 H1A 114.5 . . ? C8 C1 H1A 114.5 . . ? Rh1 C1 H1A 114.5 . . ? C1 C2 C3 125.9(7) . . ? C1 C2 Rh1 73.4(4) . . ? C3 C2 Rh1 111.8(4) . . ? C1 C2 H2A 113.0 . . ? C3 C2 H2A 113.0 . . ? Rh1 C2 H2A 113.0 . . ? C4 C3 C2 112.3(5) . . ? C4 C3 H3A 109.1 . . ? C2 C3 H3A 109.1 . . ? C4 C3 H3B 109.1 . . ? C2 C3 H3B 109.1 . . ? H3A C3 H3B 107.9 . . ? C3 C4 C5 115.1(6) . . ? C3 C4 H4A 108.5 . . ? C5 C4 H4A 108.5 . . ? C3 C4 H4B 108.5 . . ? C5 C4 H4B 108.5 . . ? H4A C4 H4B 107.5 . . ? C6 C5 C4 125.0(6) . . ? C6 C5 Rh1 72.4(4) . . ? C4 C5 Rh1 106.7(4) . . ? C6 C5 H5A 114.7 . . ? C4 C5 H5A 114.7 . . ? Rh1 C5 H5A 114.7 . . ? C5 C6 C7 127.8(7) . . ? C5 C6 Rh1 72.8(4) . . ? C7 C6 Rh1 110.9(4) . . ? C5 C6 H6A 112.7 . . ? C7 C6 H6A 112.7 . . ? Rh1 C6 H6A 112.7 . . ? C6 C7 C8 114.2(5) . . ? C6 C7 H7A 108.7 . . ? C8 C7 H7A 108.7 . . ? C6 C7 H7B 108.7 . . ? C8 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C1 C8 C7 112.8(6) . . ? C1 C8 H8A 109.0 . . ? C7 C8 H8A 109.0 . . ? C1 C8 H8B 109.0 . . ? C7 C8 H8B 109.0 . . ? H8A C8 H8B 107.8 . . ? C10 C9 C10' 38.9(9) . . ? C10 C9 P1 103.8(6) . . ? C10' C9 P1 106.0(3) . . ? C10 C9 H9A 111.0 . . ? C10' C9 H9A 137.9 . . ? P1 C9 H9A 111.0 . . ? C10 C9 H9B 111.0 . . ? C10' C9 H9B 74.4 . . ? P1 C9 H9B 111.0 . . ? H9A C9 H9B 109.0 . . ? C10 C9 H9C 75.6 . . ? C10' C9 H9C 110.5 . . ? P1 C9 H9C 110.5 . . ? H9A C9 H9C 37.1 . . ? H9B C9 H9C 134.6 . . ? C10 C9 H9D 140.5 . . ? C10' C9 H9D 110.5 . . ? P1 C9 H9D 110.5 . . ? H9A C9 H9D 74.5 . . ? H9B C9 H9D 38.0 . . ? H9C C9 H9D 108.7 . . ? C11 C10 C9 113.0(10) . . ? C11 C10 H10A 109.0 . . ? C9 C10 H10A 109.0 . . ? C11 C10 H10B 109.0 . . ? C9 C10 H10B 109.0 . . ? H10A C10 H10B 107.8 . . ? C11 C10' C9 106.9(2) . . ? C11 C10' H10C 110.3 . . ? C9 C10' H10C 110.3 . . ? C11 C10' H10D 110.3 . . ? C9 C10' H10D 110.3 . . ? H10C C10' H10D 108.6 . . ? C10 C11 C10' 40.2(8) . . ? C10 C11 C12 113.4(6) . . ? C10' C11 C12 109.7(2) . . ? C10 C11 H11A 108.9 . . ? C10' C11 H11A 73.0 . . ? C12 C11 H11A 108.9 . . ? C10 C11 H11B 108.9 . . ? C10' C11 H11B 138.5 . . ? C12 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? C10 C11 H11C 134.1 . . ? C10' C11 H11C 109.7 . . ? C12 C11 H11C 109.7 . . ? H11A C11 H11C 40.0 . . ? H11B C11 H11C 69.9 . . ? C10 C11 H11D 71.2 . . ? C10' C11 H11D 109.7 . . ? C12 C11 H11D 109.7 . . ? H11A C11 H11D 137.2 . . ? H11B C11 H11D 41.4 . . ? H11C C11 H11D 108.2 . . ? C13 C12 C11 114.2(4) . . ? C13 C12 P1 112.9(2) . . ? C11 C12 P1 104.1(3) . . ? C13 C12 H12A 108.5 . . ? C11 C12 H12A 108.5 . . ? P1 C12 H12A 108.5 . . ? C12 C13 C14 111.8(3) . . ? C12 C13 P2 114.1(2) . . ? C14 C13 P2 104.4(3) . . ? C12 C13 H13A 108.8 . . ? C14 C13 H13A 108.8 . . ? P2 C13 H13A 108.8 . . ? C15 C14 C13 107.5(4) . . ? C15 C14 H14A 110.2 . . ? C13 C14 H14A 110.2 . . ? C15 C14 H14B 110.2 . . ? C13 C14 H14B 110.2 . . ? H14A C14 H14B 108.5 . . ? C16 C15 C14 106.8(4) . . ? C16 C15 H15A 110.4 . . ? C14 C15 H15A 110.4 . . ? C16 C15 H15B 110.4 . . ? C14 C15 H15B 110.4 . . ? H15A C15 H15B 108.6 . . ? C15 C16 P2 106.4(3) . . ? C15 C16 H16A 110.4 . . ? P2 C16 H16A 110.4 . . ? C15 C16 H16B 110.4 . . ? P2 C16 H16B 110.4 . . ? H16A C16 H16B 108.6 . . ? C20 C17 C19 110.0(4) . . ? C20 C17 C18 110.5(4) . . ? C19 C17 C18 108.0(3) . . ? C20 C17 P1 108.7(3) . . ? C19 C17 P1 109.3(3) . . ? C18 C17 P1 110.3(3) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C23 C21 C24 110.5(5) . . ? C23 C21 C22 111.7(5) . . ? C24 C21 C22 104.5(3) . . ? C23 C21 P2 108.2(3) . . ? C24 C21 P2 110.9(4) . . ? C22 C21 P2 111.1(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? B1 B1 F3 80.7(10) 2_656 2_656 ? B1 B1 F1 79.1(7) 2_656 2_656 ? F3 B1 F1 129.7(12) 2_656 2_656 ? B1 B1 F3 64.0(9) 2_656 . ? F3 B1 F3 69.6(9) 2_656 . ? F1 B1 F3 135.6(11) 2_656 . ? B1 B1 F1 66.0(6) 2_656 . ? F3 B1 F1 138.5(9) 2_656 . ? F1 B1 F1 23.8(10) 2_656 . ? F3 B1 F1 112.9(5) . . ? B1 B1 F2 89.5(13) 2_656 . ? F3 B1 F2 42.2(8) 2_656 . ? F1 B1 F2 92.1(10) 2_656 . ? F3 B1 F2 110.5(5) . . ? F1 B1 F2 110.8(5) . . ? B1 B1 F4 162.6(15) 2_656 . ? F3 B1 F4 111.4(9) 2_656 . ? F1 B1 F4 100.6(10) 2_656 . ? F3 B1 F4 107.4(5) . . ? F1 B1 F4 107.1(5) . . ? F2 B1 F4 107.9(5) . . ? B1 B1 F2 60.5(11) 2_656 2_656 ? F3 B1 F2 105.0(8) 2_656 2_656 ? F1 B1 F2 104.1(8) 2_656 2_656 ? F3 B1 F2 36.7(6) . 2_656 ? F1 B1 F2 80.2(7) . 2_656 ? F2 B1 F2 141.4(7) . 2_656 ? F4 B1 F2 103.3(6) . 2_656 ? F1 F1 B1 87.7(10) 2_656 2_656 ? F1 F1 B1 68.4(8) 2_656 . ? B1 F1 B1 34.8(7) 2_656 . ? F3 F2 B1 60.8(7) 2_656 . ? F3 F2 B1 58.5(7) 2_656 2_656 ? B1 F2 B1 30.0(6) . 2_656 ? F2 F3 B1 77.1(7) 2_656 2_656 ? F2 F3 B1 84.9(9) 2_656 . ? B1 F3 B1 35.2(8) 2_656 . ? F2 F3 F3 133.8(7) 2_656 2_656 ? B1 F3 F3 59.0(7) 2_656 2_656 ? B1 F3 F3 51.3(5) . 2_656 ? F7 B2 F7 56.5(7) . 2 ? F7 B2 F8 116.0(4) . . ? F7 B2 F8 86.4(6) 2 . ? F7 B2 F8 86.4(6) . 2 ? F7 B2 F8 116.0(4) 2 2 ? F8 B2 F8 155.4(9) . 2 ? F7 B2 F5 162.1(7) . 2 ? F7 B2 F5 110.3(4) 2 2 ? F8 B2 F5 47.4(7) . 2 ? F8 B2 F5 111.3(5) 2 2 ? F7 B2 F5 110.2(4) . . ? F7 B2 F5 162.1(7) 2 . ? F8 B2 F5 111.3(5) . . ? F8 B2 F5 47.4(7) 2 . ? F5 B2 F5 85.1(10) 2 . ? F7 B2 F6 108.2(4) . . ? F7 B2 F6 71.9(6) 2 . ? F8 B2 F6 105.7(4) . . ? F8 B2 F6 74.3(4) 2 . ? F5 B2 F6 75.2(7) 2 . ? F5 B2 F6 104.7(4) . . ? F7 B2 F6 71.9(6) . 2 ? F7 B2 F6 108.2(4) 2 2 ? F8 B2 F6 74.3(4) . 2 ? F8 B2 F6 105.7(4) 2 2 ? F5 B2 F6 104.7(4) 2 2 ? F5 B2 F6 75.2(7) . 2 ? F6 B2 F6 179.9(8) . 2 ? F8 F5 B2 64.7(4) 2 . ? F8 F5 F6 101.7(7) 2 2 ? B2 F5 F6 53.9(4) . 2 ? B2 F6 F7 51.5(4) . 2 ? B2 F6 F8 50.4(3) . 2 ? F7 F6 F8 86.9(5) 2 2 ? B2 F6 F5 50.9(4) . 2 ? F7 F6 F5 83.6(4) 2 2 ? F8 F6 F5 82.8(6) 2 2 ? F7 F7 B2 61.8(4) 2 . ? F7 F7 F6 100.9(6) 2 2 ? B2 F7 F6 56.7(4) . 2 ? F5 F8 B2 67.9(6) 2 . ? F5 F8 F6 104.8(9) 2 2 ? B2 F8 F6 55.3(3) . 2 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 Rh1 P1 C9 6.2(4) . . . . ? C5 Rh1 P1 C9 -179.9(7) . . . . ? C2 Rh1 P1 C9 -95.3(3) . . . . ? C1 Rh1 P1 C9 -61.1(2) . . . . ? P2 Rh1 P1 C9 109.21(18) . . . . ? C6 Rh1 P1 C12 -97.4(4) . . . . ? C5 Rh1 P1 C12 76.5(7) . . . . ? C2 Rh1 P1 C12 161.1(2) . . . . ? C1 Rh1 P1 C12 -164.7(2) . . . . ? P2 Rh1 P1 C12 5.60(15) . . . . ? C6 Rh1 P1 C17 132.6(4) . . . . ? C5 Rh1 P1 C17 -53.5(7) . . . . ? C2 Rh1 P1 C17 31.2(2) . . . . ? C1 Rh1 P1 C17 65.4(2) . . . . ? P2 Rh1 P1 C17 -124.33(15) . . . . ? C6 Rh1 P2 C16 -91.0(3) . . . . ? C5 Rh1 P2 C16 -57.2(3) . . . . ? C2 Rh1 P2 C16 7.0(4) . . . . ? P1 Rh1 P2 C16 110.32(16) . . . . ? C6 Rh1 P2 C13 166.2(3) . . . . ? C5 Rh1 P2 C13 -160.0(2) . . . . ? C2 Rh1 P2 C13 -95.8(4) . . . . ? C1 Rh1 P2 C13 78.0(8) . . . . ? P1 Rh1 P2 C13 7.51(16) . . . . ? C6 Rh1 P2 C21 36.5(3) . . . . ? C5 Rh1 P2 C21 70.3(3) . . . . ? C2 Rh1 P2 C21 134.5(4) . . . . ? C1 Rh1 P2 C21 -51.7(8) . . . . ? P1 Rh1 P2 C21 -122.19(18) . . . . ? C6 Rh1 C1 C2 94.7(5) . . . . ? C5 Rh1 C1 C2 63.0(5) . . . . ? P2 Rh1 C1 C2 -175.5(4) . . . . ? P1 Rh1 C1 C2 -105.4(4) . . . . ? C6 Rh1 C1 C8 -29.2(5) . . . . ? C5 Rh1 C1 C8 -60.9(5) . . . . ? C2 Rh1 C1 C8 -123.9(7) . . . . ? P2 Rh1 C1 C8 60.7(10) . . . . ? P1 Rh1 C1 C8 130.7(5) . . . . ? C8 C1 C2 C3 -9.0(10) . . . . ? Rh1 C1 C2 C3 -105.3(6) . . . . ? C8 C1 C2 Rh1 96.3(6) . . . . ? C6 Rh1 C2 C1 -81.0(5) . . . . ? C5 Rh1 C2 C1 -115.6(5) . . . . ? P2 Rh1 C2 C1 178.07(19) . . . . ? P1 Rh1 C2 C1 77.8(4) . . . . ? C6 Rh1 C2 C3 41.7(6) . . . . ? C5 Rh1 C2 C3 7.1(5) . . . . ? C1 Rh1 C2 C3 122.7(7) . . . . ? P2 Rh1 C2 C3 -59.3(7) . . . . ? P1 Rh1 C2 C3 -159.5(5) . . . . ? C1 C2 C3 C4 98.3(9) . . . . ? Rh1 C2 C3 C4 13.4(9) . . . . ? C2 C3 C4 C5 -38.1(10) . . . . ? C3 C4 C5 C6 -37.4(10) . . . . ? C3 C4 C5 Rh1 42.5(8) . . . . ? C2 Rh1 C5 C6 96.9(4) . . . . ? C1 Rh1 C5 C6 65.6(4) . . . . ? P2 Rh1 C5 C6 -105.7(4) . . . . ? P1 Rh1 C5 C6 -176.1(4) . . . . ? C6 Rh1 C5 C4 -122.2(6) . . . . ? C2 Rh1 C5 C4 -25.2(5) . . . . ? C1 Rh1 C5 C4 -56.6(5) . . . . ? P2 Rh1 C5 C4 132.1(5) . . . . ? P1 Rh1 C5 C4 61.8(8) . . . . ? C4 C5 C6 C7 -5.1(10) . . . . ? Rh1 C5 C6 C7 -103.5(6) . . . . ? C4 C5 C6 Rh1 98.4(6) . . . . ? C2 Rh1 C6 C5 -78.3(4) . . . . ? C1 Rh1 C6 C5 -113.4(4) . . . . ? P2 Rh1 C6 C5 77.0(4) . . . . ? P1 Rh1 C6 C5 177.6(2) . . . . ? C5 Rh1 C6 C7 124.7(8) . . . . ? C2 Rh1 C6 C7 46.4(6) . . . . ? C1 Rh1 C6 C7 11.3(6) . . . . ? P2 Rh1 C6 C7 -158.3(6) . . . . ? P1 Rh1 C6 C7 -57.7(8) . . . . ? C5 C6 C7 C8 92.8(9) . . . . ? Rh1 C6 C7 C8 8.7(9) . . . . ? C2 C1 C8 C7 -35.7(9) . . . . ? Rh1 C1 C8 C7 42.7(7) . . . . ? C6 C7 C8 C1 -35.8(10) . . . . ? C12 P1 C9 C10 26.3(10) . . . . ? C17 P1 C9 C10 136.2(9) . . . . ? Rh1 P1 C9 C10 -88.1(9) . . . . ? C12 P1 C9 C10' -13.9(4) . . . . ? C17 P1 C9 C10' 95.9(4) . . . . ? Rh1 P1 C9 C10' -128.4(3) . . . . ? C10' C9 C10 C11 62.3(13) . . . . ? P1 C9 C10 C11 -36.2(14) . . . . ? C10 C9 C10' C11 -55.7(8) . . . . ? P1 C9 C10' C11 36.6(3) . . . . ? C9 C10 C11 C10' -63.3(11) . . . . ? C9 C10 C11 C12 30.1(14) . . . . ? C9 C10' C11 C10 55.4(8) . . . . ? C9 C10' C11 C12 -47.8(3) . . . . ? C10 C11 C12 C13 115.6(9) . . . . ? C10' C11 C12 C13 158.8(2) . . . . ? C10 C11 C12 P1 -7.9(9) . . . . ? C10' C11 C12 P1 35.3(2) . . . . ? C9 P1 C12 C13 -135.5(3) . . . . ? C17 P1 C12 C13 116.7(3) . . . . ? Rh1 P1 C12 C13 -20.9(3) . . . . ? C9 P1 C12 C11 -11.2(3) . . . . ? C17 P1 C12 C11 -119.0(3) . . . . ? Rh1 P1 C12 C11 103.4(3) . . . . ? C11 C12 C13 C14 150.9(4) . . . . ? P1 C12 C13 C14 -90.5(4) . . . . ? C11 C12 C13 P2 -90.9(4) . . . . ? P1 C12 C13 P2 27.7(4) . . . . ? C16 P2 C13 C12 -137.4(3) . . . . ? C21 P2 C13 C12 115.0(3) . . . . ? Rh1 P2 C13 C12 -22.8(3) . . . . ? C16 P2 C13 C14 -15.1(3) . . . . ? C21 P2 C13 C14 -122.7(3) . . . . ? Rh1 P2 C13 C14 99.6(3) . . . . ? C12 C13 C14 C15 162.7(3) . . . . ? P2 C13 C14 C15 38.8(4) . . . . ? C13 C14 C15 C16 -50.1(5) . . . . ? C14 C15 C16 P2 36.5(5) . . . . ? C13 P2 C16 C15 -12.1(3) . . . . ? C21 P2 C16 C15 97.6(3) . . . . ? Rh1 P2 C16 C15 -125.6(3) . . . . ? C9 P1 C17 C20 179.8(3) . . . . ? C12 P1 C17 C20 -80.3(3) . . . . ? Rh1 P1 C17 C20 51.0(4) . . . . ? C9 P1 C17 C19 59.7(4) . . . . ? C12 P1 C17 C19 159.7(4) . . . . ? Rh1 P1 C17 C19 -69.1(4) . . . . ? C9 P1 C17 C18 -58.8(4) . . . . ? C12 P1 C17 C18 41.1(4) . . . . ? Rh1 P1 C17 C18 172.3(3) . . . . ? C16 P2 C21 C23 -175.7(5) . . . . ? C13 P2 C21 C23 -76.4(5) . . . . ? Rh1 P2 C21 C23 54.3(5) . . . . ? C16 P2 C21 C24 63.0(4) . . . . ? C13 P2 C21 C24 162.2(4) . . . . ? Rh1 P2 C21 C24 -67.1(4) . . . . ? C16 P2 C21 C22 -52.8(4) . . . . ? C13 P2 C21 C22 46.5(4) . . . . ? Rh1 P2 C21 C22 177.2(3) . . . . ? B1 B1 F1 F1 -120(3) 2_656 . . 2_656 ? F3 B1 F1 F1 -80(3) 2_656 . . 2_656 ? F3 B1 F1 F1 -165(2) . . . 2_656 ? F2 B1 F1 F1 -40(3) . . . 2_656 ? F4 B1 F1 F1 77(2) . . . 2_656 ? F2 B1 F1 F1 178(3) 2_656 . . 2_656 ? F3 B1 F1 B1 39.7(14) 2_656 . . 2_656 ? F1 B1 F1 B1 120(3) 2_656 . . 2_656 ? F3 B1 F1 B1 -44.9(12) . . . 2_656 ? F2 B1 F1 B1 79.7(14) . . . 2_656 ? F4 B1 F1 B1 -162.9(16) . . . 2_656 ? F2 B1 F1 B1 -61.9(12) 2_656 . . 2_656 ? B1 B1 F2 F3 -76.7(10) 2_656 . . 2_656 ? F1 B1 F2 F3 -155.8(14) 2_656 . . 2_656 ? F3 B1 F2 F3 -14.8(13) . . . 2_656 ? F1 B1 F2 F3 -140.7(13) . . . 2_656 ? F4 B1 F2 F3 102.3(13) . . . 2_656 ? F2 B1 F2 F3 -40.0(13) 2_656 . . 2_656 ? F3 B1 F2 B1 76.7(10) 2_656 . . 2_656 ? F1 B1 F2 B1 -79.1(7) 2_656 . . 2_656 ? F3 B1 F2 B1 61.9(7) . . . 2_656 ? F1 B1 F2 B1 -64.0(6) . . . 2_656 ? F4 B1 F2 B1 179.0(7) . . . 2_656 ? F2 B1 F2 B1 36.7(11) 2_656 . . 2_656 ? B1 B1 F3 F2 -74.8(12) 2_656 . . 2_656 ? F3 B1 F3 F2 -164.2(16) 2_656 . . 2_656 ? F1 B1 F3 F2 -37.7(15) 2_656 . . 2_656 ? F1 B1 F3 F2 -28.9(10) . . . 2_656 ? F2 B1 F3 F2 -153.6(9) . . . 2_656 ? F4 B1 F3 F2 88.9(10) . . . 2_656 ? F3 B1 F3 B1 -89.4(14) 2_656 . . 2_656 ? F1 B1 F3 B1 37.0(11) 2_656 . . 2_656 ? F1 B1 F3 B1 45.9(10) . . . 2_656 ? F2 B1 F3 B1 -78.9(13) . . . 2_656 ? F4 B1 F3 B1 163.7(14) . . . 2_656 ? F2 B1 F3 B1 74.8(12) 2_656 . . 2_656 ? B1 B1 F3 F3 89.4(14) 2_656 . . 2_656 ? F1 B1 F3 F3 126.5(16) 2_656 . . 2_656 ? F1 B1 F3 F3 135.3(10) . . . 2_656 ? F2 B1 F3 F3 10.6(9) . . . 2_656 ? F4 B1 F3 F3 -106.9(10) . . . 2_656 ? F2 B1 F3 F3 164.2(16) 2_656 . . 2_656 ? F7 B2 F5 F8 64.6(9) . . . 2 ? F7 B2 F5 F8 25(3) 2 . . 2 ? F8 B2 F5 F8 -165.3(7) . . . 2 ? F5 B2 F5 F8 -124.9(10) 2 . . 2 ? F6 B2 F5 F8 -51.6(9) . . . 2 ? F6 B2 F5 F8 128.4(10) 2 . . 2 ? F7 B2 F5 F6 -63.9(6) . . . 2 ? F7 B2 F5 F6 -103(2) 2 . . 2 ? F8 B2 F5 F6 66.3(6) . . . 2 ? F8 B2 F5 F6 -128.4(10) 2 . . 2 ? F5 B2 F5 F6 106.7(5) 2 . . 2 ? F6 B2 F5 F6 180.0(6) . . . 2 ? F7 B2 F6 F7 44.0(8) . . . 2 ? F8 B2 F6 F7 -80.8(7) . . . 2 ? F8 B2 F6 F7 124.8(5) 2 . . 2 ? F5 B2 F6 F7 -117.6(5) 2 . . 2 ? F5 B2 F6 F7 161.6(8) . . . 2 ? F6 B2 F6 F7 -158(100) 2 . . 2 ? F7 B2 F6 F8 -80.8(7) . . . 2 ? F7 B2 F6 F8 -124.8(5) 2 . . 2 ? F8 B2 F6 F8 154.4(9) . . . 2 ? F5 B2 F6 F8 117.6(6) 2 . . 2 ? F5 B2 F6 F8 36.8(8) . . . 2 ? F6 B2 F6 F8 77(100) 2 . . 2 ? F7 B2 F6 F5 161.6(8) . . . 2 ? F7 B2 F6 F5 117.6(5) 2 . . 2 ? F8 B2 F6 F5 36.8(9) . . . 2 ? F8 B2 F6 F5 -117.6(6) 2 . . 2 ? F5 B2 F6 F5 -80.8(11) . . . 2 ? F6 B2 F6 F5 -41(100) 2 . . 2 ? F8 B2 F7 F7 66.0(9) . . . 2 ? F8 B2 F7 F7 -124.6(7) 2 . . 2 ? F5 B2 F7 F7 46(2) 2 . . 2 ? F5 B2 F7 F7 -166.4(7) . . . 2 ? F6 B2 F7 F7 -52.4(8) . . . 2 ? F6 B2 F7 F7 127.6(7) 2 . . 2 ? F7 B2 F7 F6 -127.6(7) 2 . . 2 ? F8 B2 F7 F6 -61.6(6) . . . 2 ? F8 B2 F7 F6 107.8(5) 2 . . 2 ? F5 B2 F7 F6 -82(2) 2 . . 2 ? F5 B2 F7 F6 66.0(6) . . . 2 ? F6 B2 F7 F6 180.0(3) . . . 2 ? F7 B2 F8 F5 -171.7(10) . . . 2 ? F7 B2 F8 F5 -121.9(8) 2 . . 2 ? F8 B2 F8 F5 34.6(8) 2 . . 2 ? F5 B2 F8 F5 61.3(13) . . . 2 ? F6 B2 F8 F5 -51.9(11) . . . 2 ? F6 B2 F8 F5 128.1(9) 2 . . 2 ? F7 B2 F8 F6 60.2(7) . . . 2 ? F7 B2 F8 F6 110.0(4) 2 . . 2 ? F8 B2 F8 F6 -93.5(4) 2 . . 2 ? F5 B2 F8 F6 -128.1(9) 2 . . 2 ? F5 B2 F8 F6 -66.8(8) . . . 2 ? F6 B2 F8 F6 -179.9(9) . . . 2 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.90 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.028 _refine_diff_density_min -0.967 _refine_diff_density_rms 0.096 # Attachment 'final-ccdc793501.CIF' #====================================================================== data_ks905_TangPHOS_Hydrid_Methanol1 _database_code_depnum_ccdc_archive 'CCDC 793501' #TrackingRef 'final-ccdc793501.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H107 B2 F8 O P6 Rh3' _chemical_formula_weight 1380.46 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' O O 0.0106 0.0060 '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' H H1- 0.0002 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.2487(2) _cell_length_b 20.2463(2) _cell_length_c 28.4783(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6485.78(16) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 69184 _cell_measurement_theta_min 1.43 _cell_measurement_theta_max 27.22 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.414 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2892 _exptl_absorpt_coefficient_mu 0.957 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8256 _exptl_absorpt_correction_T_max 0.9294 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 289 frames, detector distance = 120 mm ; _diffrn_reflns_number 71877 _diffrn_reflns_av_R_equivalents 0.0384 _diffrn_reflns_av_sigmaI/netI 0.0484 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 26.75 _reflns_number_total 13762 _reflns_number_gt 11697 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. For the refinement of hydrid H1- the following SFAC-card was used: SFAC H1- 0.8977 53.1368 0.5656 15.1870 0.4158 186.5760 0.1170 3.5671 = H1- 0.0024 0.0002 0.0003 0.6200 0.300 1.00000 coefficents from International Tables for Crystallography, Volume C (1995) Ed.A.J.C.Wilson, Kluwer Academic Publishers, Dordrecht. The following restraints were used to get the correct geometrys for the 2 BF4 anions and solvent molecule: SADI 0.005 B1 F1 B1 F2 B1 F3 B1 F4 DANG 2.229 0.005 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 SADI 0.005 B2 F5 B2 F6 B2 F7 B2 F8 DANG 2.229 0.005 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8 SADI 0.005 B1 F1' B1 F2' B1 F3' B1 F4' DANG 2.229 0.005 F1' F2' F1' F3' F1' F4' F2' F3' F2' F4' F3' F4' SADI 0.005 B2 F5' B2 F6' B2 F7' B2 F8' DANG 2.229 0.005 F5' F6' F5' F7' F5' F8' F6' F7' F6' F8' F7' F8' SADI 0.01 O101 C100 O102 C100 The following restraints were used to stabilize the positions of the hydrids close on original electron densities: SADI 0.01 Rh1 H2 Rh2 H2 Rh2 H3 Rh3 H3 Rh3 H4 Rh1 H4 SADI 0.01 Rh1 H5 Rh2 H6 Rh3 H7 SADI 0.01 Rh1 H1 Rh2 H1 Rh3 H1 ; _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^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(3) _refine_ls_number_reflns 13762 _refine_ls_number_parameters 641 _refine_ls_number_restraints 70 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0836 _refine_ls_wR_factor_gt 0.0818 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.943 _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 0.83928(3) -0.064974(14) 0.115813(12) 0.02065(8) Uani 1 1 d D . . Rh2 Rh 0.84866(3) 0.072621(15) 0.113041(13) 0.02143(8) Uani 1 1 d D . . Rh3 Rh 0.81943(3) 0.007999(15) 0.198019(11) 0.02048(7) Uani 1 1 d D . . P1 P 0.70265(11) 0.08336(6) 0.23814(4) 0.0267(3) Uani 1 1 d . . . P2 P 0.91738(9) -0.00442(7) 0.26563(4) 0.0257(2) Uani 1 1 d . . . P3 P 0.73679(11) -0.15837(6) 0.13861(4) 0.0257(3) Uani 1 1 d . . . P4 P 0.95524(12) -0.13465(6) 0.07611(5) 0.0282(3) Uani 1 1 d . . . P5 P 0.76492(11) 0.09467(6) 0.04108(4) 0.0258(3) Uani 1 1 d . . . P6 P 0.97062(12) 0.15611(6) 0.09705(5) 0.0280(3) Uani 1 1 d . . . H1 H1- 0.760(4) 0.0065(3) 0.1387(3) 0.012(5) Uiso 1 1 d D . . H2 H1- 0.922(3) 0.0015(3) 0.0963(16) 0.012(5) Uiso 1 1 d D . . H3 H1- 0.908(4) 0.064(2) 0.1685(8) 0.012(5) Uiso 1 1 d D . . H4 H1- 0.884(4) -0.0618(18) 0.1739(7) 0.012(5) Uiso 1 1 d D . . H5 H1- 0.772(4) -0.070(3) 0.0735(14) 0.012(5) Uiso 1 1 d D . . H6 H1- 0.785(5) 0.129(2) 0.1296(19) 0.012(5) Uiso 1 1 d D . . H7 H1- 0.760(5) -0.046(2) 0.2198(18) 0.012(5) Uiso 1 1 d D . . C1 C 0.7115(5) 0.1715(2) 0.2228(2) 0.0387(13) Uani 1 1 d . . . H1A H 0.7762 0.1792 0.2010 0.046 Uiso 1 1 calc R . . H1B H 0.6379 0.1860 0.2083 0.046 Uiso 1 1 calc R . . C2 C 0.7330(6) 0.2088(3) 0.2687(2) 0.0490(15) Uani 1 1 d . . . H2A H 0.7735 0.2502 0.2625 0.059 Uiso 1 1 calc R . . H2B H 0.6580 0.2183 0.2841 0.059 Uiso 1 1 calc R . . C3 C 0.8090(7) 0.1647(2) 0.2993(2) 0.0557(16) Uani 1 1 d . . . H3A H 0.8100 0.1816 0.3311 0.067 Uiso 1 1 calc R . . H3B H 0.8900 0.1645 0.2876 0.067 Uiso 1 1 calc R . . C4 C 0.7595(5) 0.0937(2) 0.29916(19) 0.0353(11) Uani 1 1 d . . . H4A H 0.6913 0.0924 0.3205 0.042 Uiso 1 1 calc R . . C5 C 0.8472(5) 0.0412(2) 0.31487(17) 0.0328(11) Uani 1 1 d . . . H5A H 0.9101 0.0626 0.3332 0.039 Uiso 1 1 calc R . . C6 C 0.7919(5) -0.0143(3) 0.34502(19) 0.0413(12) Uani 1 1 d . . . H6A H 0.7777 0.0015 0.3767 0.050 Uiso 1 1 calc R . . H6B H 0.7166 -0.0282 0.3316 0.050 Uiso 1 1 calc R . . C7 C 0.8786(5) -0.0720(3) 0.34592(18) 0.0426(13) Uani 1 1 d . . . H7A H 0.8417 -0.1106 0.3599 0.051 Uiso 1 1 calc R . . H7B H 0.9488 -0.0607 0.3640 0.051 Uiso 1 1 calc R . . C8 C 0.9119(5) -0.0857(2) 0.29424(17) 0.0344(11) Uani 1 1 d . . . H8A H 0.8527 -0.1136 0.2794 0.041 Uiso 1 1 calc R . . H8B H 0.9886 -0.1075 0.2923 0.041 Uiso 1 1 calc R . . C9 C 0.5397(5) 0.0656(3) 0.2424(2) 0.0373(12) Uani 1 1 d . . . C10 C 0.5200(4) -0.0016(3) 0.26569(19) 0.0460(12) Uani 1 1 d . . . H10A H 0.4363 -0.0105 0.2676 0.069 Uiso 1 1 calc R . . H10B H 0.5534 -0.0012 0.2967 0.069 Uiso 1 1 calc R . . H10C H 0.5578 -0.0354 0.2474 0.069 Uiso 1 1 calc R . . C11 C 0.4900(5) 0.0663(3) 0.1926(2) 0.0450(13) Uani 1 1 d . . . H11A H 0.4063 0.0574 0.1935 0.068 Uiso 1 1 calc R . . H11B H 0.5292 0.0332 0.1742 0.068 Uiso 1 1 calc R . . H11C H 0.5033 0.1090 0.1788 0.068 Uiso 1 1 calc R . . C12 C 0.4735(6) 0.1184(3) 0.2712(3) 0.0565(18) Uani 1 1 d . . . H12A H 0.3905 0.1077 0.2724 0.085 Uiso 1 1 calc R . . H12B H 0.4836 0.1608 0.2566 0.085 Uiso 1 1 calc R . . H12C H 0.5052 0.1197 0.3025 0.085 Uiso 1 1 calc R . . C13 C 1.0790(4) 0.0184(3) 0.26369(18) 0.0384(12) Uani 1 1 d . . . C14 C 1.0914(6) 0.0910(3) 0.2511(2) 0.0510(16) Uani 1 1 d . . . H14A H 1.1740 0.1026 0.2501 0.077 Uiso 1 1 calc R . . H14B H 1.0519 0.1173 0.2744 0.077 Uiso 1 1 calc R . . H14C H 1.0559 0.0989 0.2210 0.077 Uiso 1 1 calc R . . C15 C 1.1381(5) 0.0053(4) 0.31176(18) 0.0577(16) Uani 1 1 d . . . H15A H 1.2207 0.0170 0.3102 0.087 Uiso 1 1 calc R . . H15B H 1.1308 -0.0406 0.3195 0.087 Uiso 1 1 calc R . . H15C H 1.0996 0.0314 0.3354 0.087 Uiso 1 1 calc R . . C16 C 1.1389(5) -0.0246(3) 0.2266(2) 0.0463(14) Uani 1 1 d . . . H16A H 1.2219 -0.0138 0.2250 0.069 Uiso 1 1 calc R . . H16B H 1.1026 -0.0167 0.1966 0.069 Uiso 1 1 calc R . . H16C H 1.1299 -0.0703 0.2349 0.069 Uiso 1 1 calc R . . C21 C 0.7598(5) -0.1880(2) 0.1989(2) 0.0405(12) Uani 1 1 d . . . H21A H 0.8297 -0.1676 0.2126 0.049 Uiso 1 1 calc R . . H21B H 0.6915 -0.1776 0.2184 0.049 Uiso 1 1 calc R . . C22 C 0.7761(6) -0.2625(3) 0.1951(2) 0.0510(15) Uani 1 1 d . . . H22A H 0.8179 -0.2791 0.2224 0.061 Uiso 1 1 calc R . . H22B H 0.6994 -0.2842 0.1932 0.061 Uiso 1 1 calc R . . C23 C 0.8465(7) -0.2756(2) 0.1517(2) 0.0520(16) Uani 1 1 d . . . H23A H 0.8409 -0.3220 0.1436 0.062 Uiso 1 1 calc R . . H23B H 0.9295 -0.2653 0.1573 0.062 Uiso 1 1 calc R . . C24 C 0.7998(5) -0.2335(2) 0.11064(19) 0.0346(11) Uani 1 1 d . . . H24A H 0.7339 -0.2577 0.0961 0.042 Uiso 1 1 calc R . . C25 C 0.8895(5) -0.2187(2) 0.0725(2) 0.0369(13) Uani 1 1 d . . . H25A H 0.9544 -0.2506 0.0756 0.044 Uiso 1 1 calc R . . C26 C 0.8447(7) -0.2216(3) 0.0217(2) 0.0528(16) Uani 1 1 d . . . H26A H 0.8339 -0.2673 0.0123 0.063 Uiso 1 1 calc R . . H26B H 0.7687 -0.1993 0.0192 0.063 Uiso 1 1 calc R . . C27 C 0.9345(7) -0.1886(3) -0.0102(2) 0.0590(19) Uani 1 1 d . . . H27A H 0.9013 -0.1825 -0.0414 0.071 Uiso 1 1 calc R . . H27B H 1.0056 -0.2155 -0.0128 0.071 Uiso 1 1 calc R . . C28 C 0.9641(6) -0.1214(3) 0.0121(2) 0.0466(14) Uani 1 1 d . . . H28A H 0.9075 -0.0881 0.0022 0.056 Uiso 1 1 calc R . . H28B H 1.0433 -0.1072 0.0032 0.056 Uiso 1 1 calc R . . C29 C 0.5745(5) -0.1605(2) 0.12727(19) 0.0339(12) Uani 1 1 d . . . C30 C 0.5512(6) -0.1520(3) 0.0751(2) 0.0447(15) Uani 1 1 d . . . H30A H 0.4672 -0.1535 0.0693 0.067 Uiso 1 1 calc R . . H30B H 0.5896 -0.1869 0.0580 0.067 Uiso 1 1 calc R . . H30C H 0.5821 -0.1101 0.0649 0.067 Uiso 1 1 calc R . . C31 C 0.5168(5) -0.1045(3) 0.1552(3) 0.0565(17) Uani 1 1 d . . . H31A H 0.4325 -0.1047 0.1499 0.085 Uiso 1 1 calc R . . H31B H 0.5493 -0.0630 0.1453 0.085 Uiso 1 1 calc R . . H31C H 0.5323 -0.1107 0.1881 0.085 Uiso 1 1 calc R . . C32 C 0.5175(6) -0.2263(3) 0.1444(3) 0.0547(17) Uani 1 1 d . . . H32A H 0.4338 -0.2257 0.1378 0.082 Uiso 1 1 calc R . . H32B H 0.5295 -0.2309 0.1776 0.082 Uiso 1 1 calc R . . H32C H 0.5539 -0.2627 0.1284 0.082 Uiso 1 1 calc R . . C33 C 1.1133(5) -0.1407(3) 0.0971(2) 0.0404(14) Uani 1 1 d . . . C34 C 1.1139(6) -0.1665(3) 0.1475(2) 0.0541(17) Uani 1 1 d . . . H34A H 1.1943 -0.1697 0.1585 0.081 Uiso 1 1 calc R . . H34B H 1.0774 -0.2094 0.1484 0.081 Uiso 1 1 calc R . . H34C H 1.0702 -0.1368 0.1672 0.081 Uiso 1 1 calc R . . C35 C 1.1817(7) -0.1902(3) 0.0657(3) 0.068(2) Uani 1 1 d . . . H35A H 1.2626 -0.1932 0.0762 0.102 Uiso 1 1 calc R . . H35B H 1.1801 -0.1751 0.0338 0.102 Uiso 1 1 calc R . . H35C H 1.1448 -0.2328 0.0677 0.102 Uiso 1 1 calc R . . C36 C 1.1701(5) -0.0744(3) 0.0941(2) 0.0503(14) Uani 1 1 d . . . H36A H 1.2510 -0.0773 0.1047 0.076 Uiso 1 1 calc R . . H36B H 1.1273 -0.0438 0.1136 0.076 Uiso 1 1 calc R . . H36C H 1.1686 -0.0593 0.0622 0.076 Uiso 1 1 calc R . . C41 C 0.8102(6) 0.0465(3) -0.01015(19) 0.0421(13) Uani 1 1 d . . . H41A H 0.8833 0.0227 -0.0037 0.051 Uiso 1 1 calc R . . H41B H 0.7491 0.0148 -0.0184 0.051 Uiso 1 1 calc R . . C42 C 0.8290(6) 0.0961(3) -0.05045(19) 0.0453(13) Uani 1 1 d . . . H42A H 0.8815 0.0775 -0.0740 0.054 Uiso 1 1 calc R . . H42B H 0.7536 0.1066 -0.0652 0.054 Uiso 1 1 calc R . . C43 C 0.8835(5) 0.1573(3) -0.02952(19) 0.0421(13) Uani 1 1 d . . . H43A H 0.8750 0.1938 -0.0513 0.051 Uiso 1 1 calc R . . H43B H 0.9677 0.1501 -0.0242 0.051 Uiso 1 1 calc R . . C44 C 0.8225(5) 0.1747(2) 0.01728(16) 0.0324(11) Uani 1 1 d . . . H44A H 0.7541 0.2030 0.0103 0.039 Uiso 1 1 calc R . . C45 C 0.9018(5) 0.2111(2) 0.05253(19) 0.0333(12) Uani 1 1 d . . . H45A H 0.9660 0.2326 0.0350 0.040 Uiso 1 1 calc R . . C46 C 0.8417(6) 0.2630(2) 0.0821(2) 0.0479(14) Uani 1 1 d . . . H46A H 0.7699 0.2452 0.0961 0.057 Uiso 1 1 calc R . . H46B H 0.8203 0.3007 0.0629 0.057 Uiso 1 1 calc R . . C47 C 0.9296(7) 0.2838(3) 0.1205(3) 0.0576(17) Uani 1 1 d . . . H47A H 0.8888 0.3091 0.1445 0.069 Uiso 1 1 calc R . . H47B H 0.9918 0.3111 0.1072 0.069 Uiso 1 1 calc R . . C48 C 0.9838(6) 0.2209(3) 0.1421(2) 0.0440(14) Uani 1 1 d . . . H48A H 0.9410 0.2084 0.1702 0.053 Uiso 1 1 calc R . . H48B H 1.0666 0.2282 0.1501 0.053 Uiso 1 1 calc R . . C49 C 0.5994(5) 0.1007(2) 0.0397(2) 0.0371(12) Uani 1 1 d . . . C50 C 0.5612(6) 0.1556(3) 0.0732(3) 0.0542(18) Uani 1 1 d . . . H50A H 0.4762 0.1593 0.0730 0.081 Uiso 1 1 calc R . . H50B H 0.5958 0.1967 0.0633 0.081 Uiso 1 1 calc R . . H50C H 0.5878 0.1454 0.1044 0.081 Uiso 1 1 calc R . . C51 C 0.5521(6) 0.1154(3) -0.0097(2) 0.0538(17) Uani 1 1 d . . . H51A H 0.4670 0.1185 -0.0088 0.081 Uiso 1 1 calc R . . H51B H 0.5750 0.0805 -0.0307 0.081 Uiso 1 1 calc R . . H51C H 0.5847 0.1564 -0.0207 0.081 Uiso 1 1 calc R . . C52 C 0.5486(5) 0.0348(3) 0.0559(2) 0.0460(15) Uani 1 1 d . . . H52A H 0.4633 0.0370 0.0557 0.069 Uiso 1 1 calc R . . H52B H 0.5760 0.0254 0.0871 0.069 Uiso 1 1 calc R . . H52C H 0.5744 0.0005 0.0350 0.069 Uiso 1 1 calc R . . C53 C 1.1264(5) 0.1361(3) 0.0806(2) 0.0411(14) Uani 1 1 d . . . C54 C 1.1303(6) 0.0850(3) 0.0416(2) 0.0530(16) Uani 1 1 d . . . H54A H 1.2116 0.0752 0.0340 0.080 Uiso 1 1 calc R . . H54B H 1.0907 0.1020 0.0143 0.080 Uiso 1 1 calc R . . H54C H 1.0912 0.0454 0.0518 0.080 Uiso 1 1 calc R . . C55 C 1.1853(5) 0.1063(3) 0.1248(2) 0.0489(15) Uani 1 1 d . . . H55A H 1.2660 0.0945 0.1178 0.073 Uiso 1 1 calc R . . H55B H 1.1423 0.0676 0.1344 0.073 Uiso 1 1 calc R . . H55C H 1.1843 0.1382 0.1497 0.073 Uiso 1 1 calc R . . C56 C 1.1943(7) 0.1977(3) 0.0656(3) 0.070(2) Uani 1 1 d . . . H56A H 1.2740 0.1857 0.0571 0.104 Uiso 1 1 calc R . . H56B H 1.1963 0.2286 0.0911 0.104 Uiso 1 1 calc R . . H56C H 1.1553 0.2175 0.0391 0.104 Uiso 1 1 calc R . . B1 B 0.9435(4) 0.1048(2) 0.44014(15) 0.079(3) Uani 1 1 d D . . F1 F 0.9614(11) 0.1337(4) 0.3975(2) 0.067(3) Uiso 0.440(15) 1 d PD A 1 F2 F 0.9456(11) 0.0379(2) 0.4356(3) 0.084(4) Uiso 0.440(15) 1 d PD A 1 F3 F 1.0309(6) 0.1254(4) 0.4701(2) 0.063(3) Uiso 0.440(15) 1 d PD A 1 F4 F 0.8353(6) 0.1238(7) 0.4573(4) 0.260(14) Uiso 0.440(15) 1 d PD A 1 F1' F 0.9041(9) 0.1465(3) 0.4059(3) 0.082(3) Uiso 0.560(15) 1 d PD A 2 F2' F 0.9932(10) 0.0501(4) 0.4201(4) 0.130(5) Uiso 0.560(15) 1 d PD A 2 F3' F 1.0264(9) 0.1366(6) 0.4669(4) 0.269(15) Uiso 0.560(15) 1 d PD A 2 F4' F 0.8502(7) 0.0866(5) 0.4679(3) 0.105(4) Uiso 0.560(15) 1 d PD A 2 B2 B 0.6242(4) 0.7794(2) 0.32000(18) 0.0553(19) Uani 1 1 d D . . F5 F 0.7295(5) 0.7504(4) 0.3077(3) 0.106(4) Uiso 0.545(14) 1 d PD B 3 F6 F 0.5573(7) 0.7902(5) 0.2808(2) 0.105(4) Uiso 0.545(14) 1 d PD B 3 F7 F 0.6460(10) 0.8369(4) 0.3430(5) 0.195(8) Uiso 0.545(14) 1 d PD B 3 F8 F 0.5626(8) 0.7375(5) 0.3490(4) 0.130(5) Uiso 0.545(14) 1 d PD B 3 F5' F 0.7346(8) 0.7521(7) 0.3166(6) 0.38(3) Uiso 0.455(14) 1 d PD B 4 F6' F 0.5484(11) 0.7485(6) 0.2899(4) 0.145(7) Uiso 0.455(14) 1 d PD B 4 F7' F 0.6303(10) 0.8448(3) 0.3076(4) 0.095(5) Uiso 0.455(14) 1 d PD B 4 F8' F 0.5835(13) 0.7742(7) 0.3648(3) 0.152(7) Uiso 0.455(14) 1 d PD B 4 C100 C 1.214(2) -0.0323(12) -0.0671(8) 0.120(8) Uiso 0.50 1 d PD . . O101 O 1.248(2) -0.0844(13) -0.0354(10) 0.138(12) Uiso 0.313(14) 1 d PD C 5 O102 O 1.157(3) -0.0869(14) -0.0906(11) 0.087(12) Uiso 0.187(14) 1 d PD C 6 C200 C 0.667(2) 0.3504(10) 0.1807(8) 0.103(6) Uiso 0.50 1 d P . . O200 O 0.6365(16) 0.3796(8) 0.1384(6) 0.137(6) Uiso 0.50 1 d P . . 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 0.01989(18) 0.01787(14) 0.02420(18) -0.00126(13) 0.00014(15) 0.00114(13) Rh2 0.02052(18) 0.01931(14) 0.02445(18) 0.00342(13) -0.00234(15) -0.00216(13) Rh3 0.01922(14) 0.02084(15) 0.02137(15) -0.00094(13) -0.00012(12) -0.00003(14) P1 0.0277(6) 0.0242(5) 0.0284(6) -0.0045(5) 0.0043(5) 0.0026(5) P2 0.0277(5) 0.0279(5) 0.0215(5) -0.0004(5) -0.0031(4) -0.0013(6) P3 0.0290(6) 0.0190(5) 0.0291(6) 0.0006(5) -0.0003(5) -0.0042(5) P4 0.0313(7) 0.0249(6) 0.0283(7) -0.0034(5) 0.0046(6) 0.0077(5) P5 0.0284(6) 0.0226(5) 0.0263(6) 0.0042(5) -0.0069(5) 0.0002(5) P6 0.0291(7) 0.0256(6) 0.0291(7) 0.0066(5) -0.0036(5) -0.0087(5) C1 0.046(3) 0.027(2) 0.043(3) -0.004(2) 0.010(3) 0.005(2) C2 0.068(4) 0.027(3) 0.052(4) -0.011(2) 0.004(3) 0.003(3) C3 0.074(4) 0.031(3) 0.062(4) -0.011(3) -0.017(4) -0.006(3) C4 0.043(3) 0.032(2) 0.031(3) -0.008(2) 0.002(2) 0.002(2) C5 0.038(3) 0.032(2) 0.029(3) -0.0060(19) 0.002(2) -0.005(2) C6 0.046(3) 0.042(3) 0.035(3) 0.003(2) 0.006(2) 0.001(2) C7 0.049(3) 0.050(3) 0.029(3) 0.006(2) -0.001(2) 0.000(3) C8 0.040(3) 0.034(3) 0.029(3) 0.003(2) -0.002(2) 0.003(2) C9 0.032(3) 0.034(3) 0.046(3) -0.006(2) 0.006(2) 0.008(2) C10 0.032(2) 0.052(3) 0.054(3) 0.000(3) 0.010(2) -0.012(3) C11 0.028(3) 0.050(3) 0.056(4) -0.003(3) 0.000(2) 0.005(2) C12 0.042(4) 0.053(4) 0.074(5) -0.007(3) 0.027(3) 0.010(3) C13 0.032(3) 0.054(3) 0.029(3) -0.004(2) -0.003(2) -0.007(2) C14 0.046(3) 0.055(4) 0.052(4) -0.011(3) -0.009(3) -0.027(3) C15 0.037(3) 0.096(5) 0.040(3) 0.009(4) -0.013(2) -0.002(4) C16 0.025(3) 0.068(4) 0.046(3) -0.001(3) -0.005(2) 0.000(2) C21 0.047(3) 0.033(3) 0.041(3) 0.006(2) -0.002(3) -0.005(2) C22 0.069(4) 0.033(3) 0.051(4) 0.021(3) 0.004(3) 0.001(3) C23 0.067(4) 0.027(2) 0.061(4) 0.011(2) 0.003(3) 0.012(3) C24 0.043(3) 0.0189(19) 0.042(3) -0.004(2) -0.002(2) -0.0046(19) C25 0.045(3) 0.027(2) 0.039(3) -0.009(2) -0.002(3) 0.008(2) C26 0.071(5) 0.046(3) 0.042(3) -0.015(2) 0.001(3) 0.005(3) C27 0.091(6) 0.049(3) 0.037(3) -0.014(3) 0.011(3) 0.014(4) C28 0.061(4) 0.041(3) 0.038(3) -0.005(2) 0.010(3) 0.008(3) C29 0.035(3) 0.027(2) 0.040(3) 0.004(2) -0.003(2) -0.008(2) C30 0.041(4) 0.042(3) 0.052(4) 0.004(3) -0.009(3) -0.008(3) C31 0.030(3) 0.062(4) 0.078(5) -0.010(4) 0.000(3) -0.005(3) C32 0.049(4) 0.041(3) 0.074(5) 0.009(3) -0.006(3) -0.021(3) C33 0.034(3) 0.038(3) 0.049(4) -0.005(2) 0.006(3) 0.011(2) C34 0.043(3) 0.048(3) 0.071(5) 0.011(3) -0.016(3) 0.014(3) C35 0.039(4) 0.058(4) 0.108(6) -0.008(4) 0.023(4) 0.027(3) C36 0.027(3) 0.052(3) 0.072(4) 0.001(3) 0.005(3) 0.001(3) C41 0.055(4) 0.035(3) 0.035(3) -0.001(2) -0.003(3) -0.002(3) C42 0.052(4) 0.052(3) 0.032(3) 0.005(2) -0.005(3) -0.003(3) C43 0.053(3) 0.040(3) 0.034(3) 0.016(2) -0.003(3) 0.002(3) C44 0.043(3) 0.025(2) 0.030(2) 0.0091(18) -0.008(2) 0.003(2) C45 0.037(3) 0.023(2) 0.040(3) 0.003(2) -0.002(2) -0.007(2) C46 0.058(4) 0.029(2) 0.056(4) -0.004(2) -0.008(3) 0.008(3) C47 0.069(4) 0.040(3) 0.063(4) -0.023(3) -0.010(4) -0.004(3) C48 0.056(4) 0.038(3) 0.038(3) 0.001(2) -0.008(3) -0.024(3) C49 0.033(3) 0.032(3) 0.045(3) 0.008(2) -0.012(2) -0.001(2) C50 0.032(3) 0.056(4) 0.075(5) -0.002(4) -0.011(3) 0.017(3) C51 0.043(3) 0.057(4) 0.062(4) 0.012(3) -0.030(3) 0.001(3) C52 0.029(3) 0.048(3) 0.061(4) 0.019(3) -0.009(3) -0.010(2) C53 0.033(3) 0.047(3) 0.043(3) 0.019(3) -0.002(3) -0.010(2) C54 0.043(3) 0.069(4) 0.047(3) 0.019(3) 0.011(3) 0.014(3) C55 0.029(3) 0.052(3) 0.065(4) 0.019(3) -0.011(3) -0.005(3) C56 0.042(4) 0.068(4) 0.099(6) 0.039(4) 0.006(4) -0.015(3) B1 0.149(10) 0.052(5) 0.035(4) -0.011(3) 0.010(5) -0.039(5) B2 0.074(5) 0.055(4) 0.037(4) 0.002(3) 0.001(4) -0.010(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 H5 1.43(3) . ? Rh1 H2 1.725(18) . ? Rh1 H4 1.729(18) . ? Rh1 H1 1.82(2) . ? Rh1 P4 2.2294(12) . ? Rh1 P3 2.3079(12) . ? Rh1 Rh3 2.7773(5) . ? Rh1 Rh2 2.7889(4) . ? Rh2 H6 1.42(3) . ? Rh2 H2 1.724(18) . ? Rh2 H3 1.726(18) . ? Rh2 H1 1.82(2) . ? Rh2 P6 2.2242(12) . ? Rh2 P5 2.2993(12) . ? Rh2 Rh3 2.7706(5) . ? Rh3 H7 1.42(3) . ? Rh3 H3 1.723(18) . ? Rh3 H4 1.728(18) . ? Rh3 H1 1.82(2) . ? Rh3 P2 2.2325(11) . ? Rh3 P1 2.3149(12) . ? P1 C1 1.839(5) . ? P1 C4 1.864(5) . ? P1 C9 1.871(5) . ? P2 C8 1.838(5) . ? P2 C5 1.855(5) . ? P2 C13 1.877(5) . ? P3 C21 1.838(6) . ? P3 C29 1.854(5) . ? P3 C24 1.857(5) . ? P4 C28 1.845(6) . ? P4 C25 1.858(5) . ? P4 C33 1.880(6) . ? P5 C41 1.827(5) . ? P5 C49 1.866(5) . ? P5 C44 1.872(5) . ? P6 C48 1.840(6) . ? P6 C45 1.857(5) . ? P6 C53 1.858(6) . ? C1 C2 1.529(8) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.513(9) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.541(7) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.518(7) . ? C4 H4A 0.9800 . ? C5 C6 1.544(7) . ? C5 H5A 0.9800 . ? C6 C7 1.522(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.544(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C11 1.525(8) . ? C9 C10 1.530(8) . ? C9 C12 1.539(7) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.519(8) . ? C13 C16 1.525(8) . ? C13 C15 1.545(7) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C21 C22 1.523(7) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.493(9) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.539(7) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.512(8) . ? C24 H24A 0.9800 . ? C25 C26 1.534(8) . ? C25 H25A 0.9800 . ? C26 C27 1.514(9) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.539(8) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.519(8) . ? C29 C31 1.530(8) . ? C29 C32 1.556(7) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C36 1.489(8) . ? C33 C34 1.526(9) . ? C33 C35 1.548(8) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C41 C42 1.540(7) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.505(8) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.540(8) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 C45 1.533(7) . ? C44 H44A 0.9800 . ? C45 C46 1.505(7) . ? C45 H45A 0.9800 . ? C46 C47 1.534(9) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.539(9) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C52 1.522(7) . ? C49 C50 1.527(9) . ? C49 C51 1.534(8) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.519(9) . ? C53 C56 1.523(8) . ? C53 C55 1.546(8) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? B1 F2 1.360(3) . ? B1 F1 1.362(3) . ? B1 F2' 1.364(3) . ? B1 F4' 1.364(3) . ? B1 F1' 1.365(3) . ? B1 F3' 1.366(3) . ? B1 F3 1.367(3) . ? B1 F4 1.367(3) . ? B2 F7 1.357(3) . ? B2 F8' 1.361(3) . ? B2 F6' 1.362(3) . ? B2 F6 1.362(3) . ? B2 F5' 1.363(3) . ? B2 F5 1.369(3) . ? B2 F7' 1.371(3) . ? B2 F8 1.372(3) . ? C100 O101 1.44(2) . ? C100 O102 1.44(2) . ? C200 O200 1.38(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 H5 Rh1 H2 94(3) . . ? H5 Rh1 H4 165(3) . . ? H2 Rh1 H4 97(2) . . ? H5 Rh1 H1 96(2) . . ? H2 Rh1 H1 76.0(12) . . ? H4 Rh1 H1 76.7(11) . . ? H5 Rh1 P4 81(2) . . ? H2 Rh1 P4 90.9(8) . . ? H4 Rh1 P4 109.9(9) . . ? H1 Rh1 P4 166.2(6) . . ? H5 Rh1 P3 85(2) . . ? H2 Rh1 P3 176.1(9) . . ? H4 Rh1 P3 84.6(18) . . ? H1 Rh1 P3 107.8(10) . . ? P4 Rh1 P3 85.21(5) . . ? H5 Rh1 Rh3 135(2) . . ? H2 Rh1 Rh3 84.2(13) . . ? H4 Rh1 Rh3 36.5(8) . . ? H1 Rh1 Rh3 40.2(9) . . ? P4 Rh1 Rh3 144.21(4) . . ? P3 Rh1 Rh3 99.12(3) . . ? H5 Rh1 Rh2 94(2) . . ? H2 Rh1 Rh2 36.0(8) . . ? H4 Rh1 Rh2 88.8(13) . . ? H1 Rh1 Rh2 40.1(9) . . ? P4 Rh1 Rh2 126.55(4) . . ? P3 Rh1 Rh2 147.71(4) . . ? Rh3 Rh1 Rh2 59.704(12) . . ? H6 Rh2 H2 176(2) . . ? H6 Rh2 H3 89(3) . . ? H2 Rh2 H3 89(2) . . ? H6 Rh2 H1 100(2) . . ? H2 Rh2 H1 76.0(12) . . ? H3 Rh2 H1 76.6(13) . . ? H6 Rh2 P6 77(2) . . ? H2 Rh2 P6 106.5(8) . . ? H3 Rh2 P6 91.7(8) . . ? H1 Rh2 P6 168.0(8) . . ? H6 Rh2 P5 86(2) . . ? H2 Rh2 P5 96.4(16) . . ? H3 Rh2 P5 174.6(18) . . ? H1 Rh2 P5 106.0(11) . . ? P6 Rh2 P5 85.56(5) . . ? H6 Rh2 Rh3 92(2) . . ? H2 Rh2 Rh3 84.4(13) . . ? H3 Rh2 Rh3 36.5(8) . . ? H1 Rh2 Rh3 40.4(9) . . ? P6 Rh2 Rh3 127.66(4) . . ? P5 Rh2 Rh3 145.25(3) . . ? H6 Rh2 Rh1 140(2) . . ? H2 Rh2 Rh1 36.1(8) . . ? H3 Rh2 Rh1 83.3(14) . . ? H1 Rh2 Rh1 40.0(9) . . ? P6 Rh2 Rh1 142.03(4) . . ? P5 Rh2 Rh1 101.75(3) . . ? Rh3 Rh2 Rh1 59.940(13) . . ? H7 Rh3 H3 170(3) . . ? H7 Rh3 H4 75(3) . . ? H3 Rh3 H4 96(2) . . ? H7 Rh3 H1 103(2) . . ? H3 Rh3 H1 76.8(13) . . ? H4 Rh3 H1 76.7(11) . . ? H7 Rh3 P2 77(2) . . ? H3 Rh3 P2 102.0(8) . . ? H4 Rh3 P2 92.6(8) . . ? H1 Rh3 P2 169.0(11) . . ? H7 Rh3 P1 92(2) . . ? H3 Rh3 P1 98.0(19) . . ? H4 Rh3 P1 166.3(19) . . ? H1 Rh3 P1 105.1(11) . . ? P2 Rh3 P1 85.91(4) . . ? H7 Rh3 Rh2 143(2) . . ? H3 Rh3 Rh2 36.6(8) . . ? H4 Rh3 Rh2 89.4(13) . . ? H1 Rh3 Rh2 40.5(9) . . ? P2 Rh3 Rh2 138.41(3) . . ? P1 Rh3 Rh2 100.79(3) . . ? H7 Rh3 Rh1 90(2) . . ? H3 Rh3 Rh1 83.7(14) . . ? H4 Rh3 Rh1 36.6(8) . . ? H1 Rh3 Rh1 40.3(9) . . ? P2 Rh3 Rh1 128.86(3) . . ? P1 Rh3 Rh1 144.31(3) . . ? Rh2 Rh3 Rh1 60.357(11) . . ? C1 P1 C4 95.4(2) . . ? C1 P1 C9 104.7(3) . . ? C4 P1 C9 107.3(2) . . ? C1 P1 Rh3 119.44(18) . . ? C4 P1 Rh3 109.85(16) . . ? C9 P1 Rh3 117.47(17) . . ? C8 P2 C5 95.5(2) . . ? C8 P2 C13 105.4(2) . . ? C5 P2 C13 108.2(2) . . ? C8 P2 Rh3 117.83(17) . . ? C5 P2 Rh3 112.70(17) . . ? C13 P2 Rh3 115.16(17) . . ? C21 P3 C29 107.1(3) . . ? C21 P3 C24 94.6(2) . . ? C29 P3 C24 106.4(2) . . ? C21 P3 Rh1 117.38(18) . . ? C29 P3 Rh1 117.49(17) . . ? C24 P3 Rh1 111.06(17) . . ? C28 P4 C25 95.8(3) . . ? C28 P4 C33 105.8(3) . . ? C25 P4 C33 109.5(3) . . ? C28 P4 Rh1 116.1(2) . . ? C25 P4 Rh1 111.99(19) . . ? C33 P4 Rh1 115.67(18) . . ? C41 P5 C49 107.2(3) . . ? C41 P5 C44 94.4(2) . . ? C49 P5 C44 106.3(2) . . ? C41 P5 Rh2 119.57(19) . . ? C49 P5 Rh2 116.11(19) . . ? C44 P5 Rh2 110.43(16) . . ? C48 P6 C45 94.7(2) . . ? C48 P6 C53 104.8(3) . . ? C45 P6 C53 110.6(3) . . ? C48 P6 Rh2 116.68(19) . . ? C45 P6 Rh2 109.80(17) . . ? C53 P6 Rh2 117.88(18) . . ? Rh3 H1 Rh1 99.5(18) . . ? Rh3 H1 Rh2 99.1(18) . . ? Rh1 H1 Rh2 99.9(18) . . ? Rh2 H2 Rh1 107.9(16) . . ? Rh3 H3 Rh2 106.9(16) . . ? Rh3 H4 Rh1 106.9(16) . . ? C2 C1 P1 106.6(4) . . ? C2 C1 H1A 110.4 . . ? P1 C1 H1A 110.4 . . ? C2 C1 H1B 110.4 . . ? P1 C1 H1B 110.4 . . ? H1A C1 H1B 108.6 . . ? C3 C2 C1 106.8(4) . . ? C3 C2 H2A 110.4 . . ? C1 C2 H2A 110.4 . . ? C3 C2 H2B 110.4 . . ? C1 C2 H2B 110.4 . . ? H2A C2 H2B 108.6 . . ? C2 C3 C4 110.2(5) . . ? C2 C3 H3A 109.6 . . ? C4 C3 H3A 109.6 . . ? C2 C3 H3B 109.6 . . ? C4 C3 H3B 109.6 . . ? H3A C3 H3B 108.1 . . ? C5 C4 C3 114.7(5) . . ? C5 C4 P1 114.8(3) . . ? C3 C4 P1 103.4(4) . . ? C5 C4 H4A 107.9 . . ? C3 C4 H4A 107.9 . . ? P1 C4 H4A 107.9 . . ? C4 C5 C6 114.3(4) . . ? C4 C5 P2 113.7(3) . . ? C6 C5 P2 103.3(3) . . ? C4 C5 H5A 108.4 . . ? C6 C5 H5A 108.4 . . ? P2 C5 H5A 108.4 . . ? C7 C6 C5 108.0(4) . . ? C7 C6 H6A 110.1 . . ? C5 C6 H6A 110.1 . . ? C7 C6 H6B 110.1 . . ? C5 C6 H6B 110.1 . . ? H6A C6 H6B 108.4 . . ? C6 C7 C8 106.1(4) . . ? C6 C7 H7A 110.5 . . ? C8 C7 H7A 110.5 . . ? C6 C7 H7B 110.5 . . ? C8 C7 H7B 110.5 . . ? H7A C7 H7B 108.7 . . ? C7 C8 P2 105.6(3) . . ? C7 C8 H8A 110.6 . . ? P2 C8 H8A 110.6 . . ? C7 C8 H8B 110.6 . . ? P2 C8 H8B 110.6 . . ? H8A C8 H8B 108.7 . . ? C11 C9 C10 111.0(5) . . ? C11 C9 C12 108.1(5) . . ? C10 C9 C12 108.5(5) . . ? C11 C9 P1 107.3(4) . . ? C10 C9 P1 110.0(3) . . ? C12 C9 P1 112.0(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C16 110.4(5) . . ? C14 C13 C15 109.6(5) . . ? C16 C13 C15 109.0(5) . . ? C14 C13 P2 109.5(4) . . ? C16 C13 P2 107.9(4) . . ? C15 C13 P2 110.4(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C21 P3 105.8(4) . . ? C22 C21 H21A 110.6 . . ? P3 C21 H21A 110.6 . . ? C22 C21 H21B 110.6 . . ? P3 C21 H21B 110.6 . . ? H21A C21 H21B 108.7 . . ? C23 C22 C21 107.4(4) . . ? C23 C22 H22A 110.2 . . ? C21 C22 H22A 110.2 . . ? C23 C22 H22B 110.2 . . ? C21 C22 H22B 110.2 . . ? H22A C22 H22B 108.5 . . ? C22 C23 C24 110.4(5) . . ? C22 C23 H23A 109.6 . . ? C24 C23 H23A 109.6 . . ? C22 C23 H23B 109.6 . . ? C24 C23 H23B 109.6 . . ? H23A C23 H23B 108.1 . . ? C25 C24 C23 115.3(5) . . ? C25 C24 P3 113.6(3) . . ? C23 C24 P3 105.0(4) . . ? C25 C24 H24A 107.5 . . ? C23 C24 H24A 107.5 . . ? P3 C24 H24A 107.5 . . ? C24 C25 C26 116.8(5) . . ? C24 C25 P4 114.0(3) . . ? C26 C25 P4 102.6(4) . . ? C24 C25 H25A 107.6 . . ? C26 C25 H25A 107.6 . . ? P4 C25 H25A 107.6 . . ? C27 C26 C25 109.3(6) . . ? C27 C26 H26A 109.8 . . ? C25 C26 H26A 109.8 . . ? C27 C26 H26B 109.8 . . ? C25 C26 H26B 109.8 . . ? H26A C26 H26B 108.3 . . ? C26 C27 C28 106.7(5) . . ? C26 C27 H27A 110.4 . . ? C28 C27 H27A 110.4 . . ? C26 C27 H27B 110.4 . . ? C28 C27 H27B 110.4 . . ? H27A C27 H27B 108.6 . . ? C27 C28 P4 105.5(4) . . ? C27 C28 H28A 110.6 . . ? P4 C28 H28A 110.6 . . ? C27 C28 H28B 110.6 . . ? P4 C28 H28B 110.6 . . ? H28A C28 H28B 108.8 . . ? C30 C29 C31 110.6(5) . . ? C30 C29 C32 109.4(5) . . ? C31 C29 C32 107.2(5) . . ? C30 C29 P3 109.8(4) . . ? C31 C29 P3 108.1(4) . . ? C32 C29 P3 111.8(4) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C36 C33 C34 111.2(5) . . ? C36 C33 C35 109.7(5) . . ? C34 C33 C35 108.6(5) . . ? C36 C33 P4 109.2(4) . . ? C34 C33 P4 109.0(4) . . ? C35 C33 P4 109.2(5) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C42 C41 P5 106.6(4) . . ? C42 C41 H41A 110.4 . . ? P5 C41 H41A 110.4 . . ? C42 C41 H41B 110.4 . . ? P5 C41 H41B 110.4 . . ? H41A C41 H41B 108.6 . . ? C43 C42 C41 107.3(4) . . ? C43 C42 H42A 110.3 . . ? C41 C42 H42A 110.3 . . ? C43 C42 H42B 110.3 . . ? C41 C42 H42B 110.3 . . ? H42A C42 H42B 108.5 . . ? C42 C43 C44 110.5(5) . . ? C42 C43 H43A 109.6 . . ? C44 C43 H43A 109.6 . . ? C42 C43 H43B 109.6 . . ? C44 C43 H43B 109.6 . . ? H43A C43 H43B 108.1 . . ? C45 C44 C43 114.7(5) . . ? C45 C44 P5 112.4(3) . . ? C43 C44 P5 105.6(3) . . ? C45 C44 H44A 108.0 . . ? C43 C44 H44A 108.0 . . ? P5 C44 H44A 108.0 . . ? C46 C45 C44 116.1(5) . . ? C46 C45 P6 102.9(4) . . ? C44 C45 P6 113.6(3) . . ? C46 C45 H45A 107.9 . . ? C44 C45 H45A 107.9 . . ? P6 C45 H45A 107.9 . . ? C45 C46 C47 107.5(5) . . ? C45 C46 H46A 110.2 . . ? C47 C46 H46A 110.2 . . ? C45 C46 H46B 110.2 . . ? C47 C46 H46B 110.2 . . ? H46A C46 H46B 108.5 . . ? C46 C47 C48 108.3(4) . . ? C46 C47 H47A 110.0 . . ? C48 C47 H47A 110.0 . . ? C46 C47 H47B 110.0 . . ? C48 C47 H47B 110.0 . . ? H47A C47 H47B 108.4 . . ? C47 C48 P6 106.2(4) . . ? C47 C48 H48A 110.5 . . ? P6 C48 H48A 110.5 . . ? C47 C48 H48B 110.5 . . ? P6 C48 H48B 110.5 . . ? H48A C48 H48B 108.7 . . ? C52 C49 C50 110.1(5) . . ? C52 C49 C51 108.5(5) . . ? C50 C49 C51 109.5(5) . . ? C52 C49 P5 108.1(4) . . ? C50 C49 P5 108.3(4) . . ? C51 C49 P5 112.2(4) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C56 109.7(6) . . ? C54 C53 C55 108.5(5) . . ? C56 C53 C55 109.4(5) . . ? C54 C53 P6 111.1(4) . . ? C56 C53 P6 111.4(5) . . ? C55 C53 P6 106.5(4) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? F2 B1 F1 109.9(4) . . ? F2 B1 F2' 31.4(5) . . ? F1 B1 F2' 85.2(5) . . ? F2 B1 F4' 78.5(5) . . ? F1 B1 F4' 138.2(5) . . ? F2' B1 F4' 109.8(4) . . ? F2 B1 F1' 123.6(6) . . ? F1 B1 F1' 31.2(4) . . ? F2' B1 F1' 109.6(4) . . ? F4' B1 F1' 109.4(4) . . ? F2 B1 F3' 120.8(7) . . ? F1 B1 F3' 101.1(6) . . ? F2' B1 F3' 109.7(4) . . ? F4' B1 F3' 109.2(4) . . ? F1' B1 F3' 109.1(4) . . ? F2 B1 F3 110.5(4) . . ? F1 B1 F3 108.6(4) . . ? F2' B1 F3 102.3(7) . . ? F4' B1 F3 105.8(6) . . ? F1' B1 F3 119.4(6) . . ? F3' B1 F3 10.6(7) . . ? F2 B1 F4 109.3(4) . . ? F1 B1 F4 109.2(4) . . ? F2' B1 F4 138.0(7) . . ? F4' B1 F4 35.3(6) . . ? F1' B1 F4 78.0(5) . . ? F3' B1 F4 106.0(8) . . ? F3 B1 F4 109.3(4) . . ? F7 B2 F8' 71.0(6) . . ? F7 B2 F6' 144.3(7) . . ? F8' B2 F6' 110.2(4) . . ? F7 B2 F6 111.0(4) . . ? F8' B2 F6 126.5(8) . . ? F6' B2 F6 38.1(5) . . ? F7 B2 F5' 102.6(8) . . ? F8' B2 F5' 109.9(4) . . ? F6' B2 F5' 109.8(4) . . ? F6 B2 F5' 120.6(8) . . ? F7 B2 F5 109.6(4) . . ? F8' B2 F5 119.9(8) . . ? F6' B2 F5 100.5(8) . . ? F6 B2 F5 109.7(4) . . ? F5' B2 F5 11.0(9) . . ? F7 B2 F7' 44.6(5) . . ? F8' B2 F7' 109.5(4) . . ? F6' B2 F7' 108.3(4) . . ? F6 B2 F7' 70.3(5) . . ? F5' B2 F7' 109.1(4) . . ? F5 B2 F7' 107.7(7) . . ? F7 B2 F8 109.3(4) . . ? F8' B2 F8 38.4(6) . . ? F6' B2 F8 77.2(6) . . ? F6 B2 F8 108.2(4) . . ? F5' B2 F8 104.6(8) . . ? F5 B2 F8 109.0(4) . . ? F7' B2 F8 141.0(7) . . ? O101 C100 O102 81(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag H5 Rh1 Rh2 H6 92(4) . . . . ? H2 Rh1 Rh2 H6 -177(4) . . . . ? H4 Rh1 Rh2 H6 -73(4) . . . . ? H1 Rh1 Rh2 H6 -3(4) . . . . ? P4 Rh1 Rh2 H6 173(4) . . . . ? P3 Rh1 Rh2 H6 5(4) . . . . ? Rh3 Rh1 Rh2 H6 -50(4) . . . . ? H5 Rh1 Rh2 H2 -91(4) . . . . ? H4 Rh1 Rh2 H2 104(3) . . . . ? H1 Rh1 Rh2 H2 174(3) . . . . ? P4 Rh1 Rh2 H2 -10(3) . . . . ? P3 Rh1 Rh2 H2 -178(3) . . . . ? Rh3 Rh1 Rh2 H2 127(3) . . . . ? H5 Rh1 Rh2 H3 171(3) . . . . ? H2 Rh1 Rh2 H3 -97(3) . . . . ? H4 Rh1 Rh2 H3 7(2) . . . . ? H1 Rh1 Rh2 H3 77(2) . . . . ? P4 Rh1 Rh2 H3 -107.5(15) . . . . ? P3 Rh1 Rh2 H3 84.4(15) . . . . ? Rh3 Rh1 Rh2 H3 29.9(15) . . . . ? H5 Rh1 Rh2 H1 94(3) . . . . ? H2 Rh1 Rh2 H1 -174(3) . . . . ? H4 Rh1 Rh2 H1 -71(2) . . . . ? P4 Rh1 Rh2 H1 175.3(17) . . . . ? P3 Rh1 Rh2 H1 7.3(17) . . . . ? Rh3 Rh1 Rh2 H1 -47.2(17) . . . . ? H5 Rh1 Rh2 P6 -105(2) . . . . ? H2 Rh1 Rh2 P6 -13(3) . . . . ? H4 Rh1 Rh2 P6 90.6(16) . . . . ? H1 Rh1 Rh2 P6 161.2(17) . . . . ? P4 Rh1 Rh2 P6 -23.48(8) . . . . ? P3 Rh1 Rh2 P6 168.44(8) . . . . ? Rh3 Rh1 Rh2 P6 113.94(6) . . . . ? H5 Rh1 Rh2 P5 -7(2) . . . . ? H2 Rh1 Rh2 P5 85(3) . . . . ? H4 Rh1 Rh2 P5 -171.4(16) . . . . ? H1 Rh1 Rh2 P5 -100.9(17) . . . . ? P4 Rh1 Rh2 P5 74.45(6) . . . . ? P3 Rh1 Rh2 P5 -93.62(8) . . . . ? Rh3 Rh1 Rh2 P5 -148.13(4) . . . . ? H5 Rh1 Rh2 Rh3 142(2) . . . . ? H2 Rh1 Rh2 Rh3 -127(3) . . . . ? H4 Rh1 Rh2 Rh3 -23.3(16) . . . . ? H1 Rh1 Rh2 Rh3 47.2(17) . . . . ? P4 Rh1 Rh2 Rh3 -137.42(5) . . . . ? P3 Rh1 Rh2 Rh3 54.50(7) . . . . ? H6 Rh2 Rh3 H7 111(4) . . . . ? H2 Rh2 Rh3 H7 -68(4) . . . . ? H3 Rh2 Rh3 H7 -164(5) . . . . ? H1 Rh2 Rh3 H7 7(4) . . . . ? P6 Rh2 Rh3 H7 -175(4) . . . . ? P5 Rh2 Rh3 H7 25(4) . . . . ? Rh1 Rh2 Rh3 H7 -40(4) . . . . ? H6 Rh2 Rh3 H3 -86(4) . . . . ? H2 Rh2 Rh3 H3 96(4) . . . . ? H1 Rh2 Rh3 H3 170(4) . . . . ? P6 Rh2 Rh3 H3 -11(3) . . . . ? P5 Rh2 Rh3 H3 -171(3) . . . . ? Rh1 Rh2 Rh3 H3 124(3) . . . . ? H6 Rh2 Rh3 H4 174(3) . . . . ? H2 Rh2 Rh3 H4 -5(2) . . . . ? H3 Rh2 Rh3 H4 -100(3) . . . . ? H1 Rh2 Rh3 H4 70(2) . . . . ? P6 Rh2 Rh3 H4 -111.4(16) . . . . ? P5 Rh2 Rh3 H4 88.4(16) . . . . ? Rh1 Rh2 Rh3 H4 23.3(16) . . . . ? H6 Rh2 Rh3 H1 104(3) . . . . ? H2 Rh2 Rh3 H1 -75(2) . . . . ? H3 Rh2 Rh3 H1 -170(4) . . . . ? P6 Rh2 Rh3 H1 178.5(17) . . . . ? P5 Rh2 Rh3 H1 18.3(17) . . . . ? Rh1 Rh2 Rh3 H1 -46.7(17) . . . . ? H6 Rh2 Rh3 P2 -93(2) . . . . ? H2 Rh2 Rh3 P2 88.4(13) . . . . ? H3 Rh2 Rh3 P2 -7(3) . . . . ? H1 Rh2 Rh3 P2 163.2(17) . . . . ? P6 Rh2 Rh3 P2 -18.23(7) . . . . ? P5 Rh2 Rh3 P2 -178.41(8) . . . . ? Rh1 Rh2 Rh3 P2 116.51(5) . . . . ? H6 Rh2 Rh3 P1 3(2) . . . . ? H2 Rh2 Rh3 P1 -175.6(13) . . . . ? H3 Rh2 Rh3 P1 89(3) . . . . ? H1 Rh2 Rh3 P1 -100.7(17) . . . . ? P6 Rh2 Rh3 P1 77.81(6) . . . . ? P5 Rh2 Rh3 P1 -82.37(7) . . . . ? Rh1 Rh2 Rh3 P1 -147.45(3) . . . . ? H6 Rh2 Rh3 Rh1 151(2) . . . . ? H2 Rh2 Rh3 Rh1 -28.1(13) . . . . ? H3 Rh2 Rh3 Rh1 -124(3) . . . . ? H1 Rh2 Rh3 Rh1 46.7(17) . . . . ? P6 Rh2 Rh3 Rh1 -134.74(5) . . . . ? P5 Rh2 Rh3 Rh1 65.08(6) . . . . ? H5 Rh1 Rh3 H7 96(4) . . . . ? H2 Rh1 Rh3 H7 -175(3) . . . . ? H4 Rh1 Rh3 H7 -64(4) . . . . ? H1 Rh1 Rh3 H7 110(3) . . . . ? P4 Rh1 Rh3 H7 -91(2) . . . . ? P3 Rh1 Rh3 H7 3(2) . . . . ? Rh2 Rh1 Rh3 H7 157(2) . . . . ? H5 Rh1 Rh3 H3 -91(3) . . . . ? H2 Rh1 Rh3 H3 -1.8(18) . . . . ? H4 Rh1 Rh3 H3 108(3) . . . . ? H1 Rh1 Rh3 H3 -77(2) . . . . ? P4 Rh1 Rh3 H3 81.7(15) . . . . ? P3 Rh1 Rh3 H3 176.2(15) . . . . ? Rh2 Rh1 Rh3 H3 -29.9(15) . . . . ? H5 Rh1 Rh3 H4 160(5) . . . . ? H2 Rh1 Rh3 H4 -110(3) . . . . ? H1 Rh1 Rh3 H4 175(4) . . . . ? P4 Rh1 Rh3 H4 -27(3) . . . . ? P3 Rh1 Rh3 H4 68(3) . . . . ? Rh2 Rh1 Rh3 H4 -138(3) . . . . ? H5 Rh1 Rh3 H1 -14(3) . . . . ? H2 Rh1 Rh3 H1 75(2) . . . . ? H4 Rh1 Rh3 H1 -175(4) . . . . ? P4 Rh1 Rh3 H1 158.7(17) . . . . ? P3 Rh1 Rh3 H1 -106.8(17) . . . . ? Rh2 Rh1 Rh3 H1 47.0(17) . . . . ? H5 Rh1 Rh3 P2 168(3) . . . . ? H2 Rh1 Rh3 P2 -102.2(13) . . . . ? H4 Rh1 Rh3 P2 8(3) . . . . ? H1 Rh1 Rh3 P2 -177.3(17) . . . . ? P4 Rh1 Rh3 P2 -18.62(8) . . . . ? P3 Rh1 Rh3 P2 75.85(5) . . . . ? Rh2 Rh1 Rh3 P2 -130.28(4) . . . . ? H5 Rh1 Rh3 P1 4(3) . . . . ? H2 Rh1 Rh3 P1 93.1(13) . . . . ? H4 Rh1 Rh3 P1 -157(3) . . . . ? H1 Rh1 Rh3 P1 17.9(17) . . . . ? P4 Rh1 Rh3 P1 176.62(8) . . . . ? P3 Rh1 Rh3 P1 -88.90(7) . . . . ? Rh2 Rh1 Rh3 P1 64.96(6) . . . . ? H5 Rh1 Rh3 Rh2 -61(3) . . . . ? H2 Rh1 Rh3 Rh2 28.1(13) . . . . ? H4 Rh1 Rh3 Rh2 138(3) . . . . ? H1 Rh1 Rh3 Rh2 -47.0(17) . . . . ? P4 Rh1 Rh3 Rh2 111.66(6) . . . . ? P3 Rh1 Rh3 Rh2 -153.86(4) . . . . ? H7 Rh3 P1 C1 -172(2) . . . . ? H3 Rh3 P1 C1 10.2(9) . . . . ? H4 Rh3 P1 C1 -164(4) . . . . ? H1 Rh3 P1 C1 -68.2(10) . . . . ? P2 Rh3 P1 C1 111.8(2) . . . . ? Rh2 Rh3 P1 C1 -26.8(2) . . . . ? Rh1 Rh3 P1 C1 -80.1(2) . . . . ? H7 Rh3 P1 C4 80(2) . . . . ? H3 Rh3 P1 C4 -98.3(9) . . . . ? H4 Rh3 P1 C4 87(4) . . . . ? H1 Rh3 P1 C4 -176.7(10) . . . . ? P2 Rh3 P1 C4 3.23(18) . . . . ? Rh2 Rh3 P1 C4 -135.33(18) . . . . ? Rh1 Rh3 P1 C4 171.39(17) . . . . ? H7 Rh3 P1 C9 -43(2) . . . . ? H3 Rh3 P1 C9 138.7(9) . . . . ? H4 Rh3 P1 C9 -36(4) . . . . ? H1 Rh3 P1 C9 60.3(10) . . . . ? P2 Rh3 P1 C9 -119.7(2) . . . . ? Rh2 Rh3 P1 C9 101.7(2) . . . . ? Rh1 Rh3 P1 C9 48.5(2) . . . . ? H7 Rh3 P2 C8 23(2) . . . . ? H3 Rh3 P2 C8 -147(2) . . . . ? H4 Rh3 P2 C8 -50.4(19) . . . . ? H1 Rh3 P2 C8 -64(5) . . . . ? P1 Rh3 P2 C8 115.9(2) . . . . ? Rh2 Rh3 P2 C8 -142.39(19) . . . . ? Rh1 Rh3 P2 C8 -55.2(2) . . . . ? H7 Rh3 P2 C5 -86(2) . . . . ? H3 Rh3 P2 C5 103(2) . . . . ? H4 Rh3 P2 C5 -160.2(19) . . . . ? H1 Rh3 P2 C5 -174(5) . . . . ? P1 Rh3 P2 C5 6.15(17) . . . . ? Rh2 Rh3 P2 C5 107.81(17) . . . . ? Rh1 Rh3 P2 C5 -165.01(16) . . . . ? H7 Rh3 P2 C13 149(2) . . . . ? H3 Rh3 P2 C13 -21(2) . . . . ? H4 Rh3 P2 C13 75.0(19) . . . . ? H1 Rh3 P2 C13 61(5) . . . . ? P1 Rh3 P2 C13 -118.6(2) . . . . ? Rh2 Rh3 P2 C13 -17.0(2) . . . . ? Rh1 Rh3 P2 C13 70.2(2) . . . . ? H5 Rh1 P3 C21 -174(2) . . . . ? H2 Rh1 P3 C21 110(24) . . . . ? H4 Rh1 P3 C21 -5.9(11) . . . . ? H1 Rh1 P3 C21 -80.0(11) . . . . ? P4 Rh1 P3 C21 104.7(2) . . . . ? Rh3 Rh1 P3 C21 -39.5(2) . . . . ? Rh2 Rh1 P3 C21 -84.9(2) . . . . ? H5 Rh1 P3 C29 -44(2) . . . . ? H2 Rh1 P3 C29 -120(24) . . . . ? H4 Rh1 P3 C29 124.1(11) . . . . ? H1 Rh1 P3 C29 50.0(11) . . . . ? P4 Rh1 P3 C29 -125.4(2) . . . . ? Rh3 Rh1 P3 C29 90.4(2) . . . . ? Rh2 Rh1 P3 C29 45.1(2) . . . . ? H5 Rh1 P3 C24 78(2) . . . . ? H2 Rh1 P3 C24 3(24) . . . . ? H4 Rh1 P3 C24 -113.2(11) . . . . ? H1 Rh1 P3 C24 172.7(11) . . . . ? P4 Rh1 P3 C24 -2.59(19) . . . . ? Rh3 Rh1 P3 C24 -146.79(19) . . . . ? Rh2 Rh1 P3 C24 167.82(18) . . . . ? H5 Rh1 P4 C28 35(2) . . . . ? H2 Rh1 P4 C28 -58.6(16) . . . . ? H4 Rh1 P4 C28 -157(2) . . . . ? H1 Rh1 P4 C28 -40(5) . . . . ? P3 Rh1 P4 C28 121.0(2) . . . . ? Rh3 Rh1 P4 C28 -140.0(2) . . . . ? Rh2 Rh1 P4 C28 -52.6(2) . . . . ? H5 Rh1 P4 C25 -74(2) . . . . ? H2 Rh1 P4 C25 -167.2(16) . . . . ? H4 Rh1 P4 C25 95(2) . . . . ? H1 Rh1 P4 C25 -149(5) . . . . ? P3 Rh1 P4 C25 12.4(2) . . . . ? Rh3 Rh1 P4 C25 111.4(2) . . . . ? Rh2 Rh1 P4 C25 -161.2(2) . . . . ? H5 Rh1 P4 C33 160(2) . . . . ? H2 Rh1 P4 C33 66.3(16) . . . . ? H4 Rh1 P4 C33 -32(2) . . . . ? H1 Rh1 P4 C33 85(5) . . . . ? P3 Rh1 P4 C33 -114.0(2) . . . . ? Rh3 Rh1 P4 C33 -15.1(2) . . . . ? Rh2 Rh1 P4 C33 72.3(2) . . . . ? H6 Rh2 P5 C41 174(2) . . . . ? H2 Rh2 P5 C41 -9.0(9) . . . . ? H3 Rh2 P5 C41 156(12) . . . . ? H1 Rh2 P5 C41 -86.2(10) . . . . ? P6 Rh2 P5 C41 97.2(2) . . . . ? Rh3 Rh2 P5 C41 -98.4(2) . . . . ? Rh1 Rh2 P5 C41 -45.1(2) . . . . ? H6 Rh2 P5 C49 -55(2) . . . . ? H2 Rh2 P5 C49 122.1(9) . . . . ? H3 Rh2 P5 C49 -73(12) . . . . ? H1 Rh2 P5 C49 44.9(10) . . . . ? P6 Rh2 P5 C49 -131.7(2) . . . . ? Rh3 Rh2 P5 C49 32.7(2) . . . . ? Rh1 Rh2 P5 C49 85.97(19) . . . . ? H6 Rh2 P5 C44 66(2) . . . . ? H2 Rh2 P5 C44 -116.8(9) . . . . ? H3 Rh2 P5 C44 48(12) . . . . ? H1 Rh2 P5 C44 166.0(10) . . . . ? P6 Rh2 P5 C44 -10.60(19) . . . . ? Rh3 Rh2 P5 C44 153.78(18) . . . . ? Rh1 Rh2 P5 C44 -152.92(18) . . . . ? H6 Rh2 P6 C48 41(2) . . . . ? H2 Rh2 P6 C48 -136.5(17) . . . . ? H3 Rh2 P6 C48 -47.2(19) . . . . ? H1 Rh2 P6 C48 -36(6) . . . . ? P5 Rh2 P6 C48 128.1(2) . . . . ? Rh3 Rh2 P6 C48 -40.7(2) . . . . ? Rh1 Rh2 P6 C48 -128.4(2) . . . . ? H6 Rh2 P6 C45 -65(2) . . . . ? H2 Rh2 P6 C45 117.4(17) . . . . ? H3 Rh2 P6 C45 -153.4(19) . . . . ? H1 Rh2 P6 C45 -142(6) . . . . ? P5 Rh2 P6 C45 22.02(19) . . . . ? Rh3 Rh2 P6 C45 -146.81(18) . . . . ? Rh1 Rh2 P6 C45 125.47(18) . . . . ? H6 Rh2 P6 C53 167(2) . . . . ? H2 Rh2 P6 C53 -10.4(17) . . . . ? H3 Rh2 P6 C53 78.8(19) . . . . ? H1 Rh2 P6 C53 90(6) . . . . ? P5 Rh2 P6 C53 -105.8(2) . . . . ? Rh3 Rh2 P6 C53 85.4(2) . . . . ? Rh1 Rh2 P6 C53 -2.3(2) . . . . ? H7 Rh3 H1 Rh1 -74(3) . . . . ? H3 Rh3 H1 Rh1 96(2) . . . . ? H4 Rh3 H1 Rh1 -3(2) . . . . ? P2 Rh3 H1 Rh1 11(6) . . . . ? P1 Rh3 H1 Rh1 -169.3(10) . . . . ? Rh2 Rh3 H1 Rh1 102(3) . . . . ? H7 Rh3 H1 Rh2 -176(3) . . . . ? H3 Rh3 H1 Rh2 -6(2) . . . . ? H4 Rh3 H1 Rh2 -105(2) . . . . ? P2 Rh3 H1 Rh2 -91(3) . . . . ? P1 Rh3 H1 Rh2 89.0(15) . . . . ? Rh1 Rh3 H1 Rh2 -102(3) . . . . ? H5 Rh1 H1 Rh3 170(2) . . . . ? H2 Rh1 H1 Rh3 -98(2) . . . . ? H4 Rh1 H1 Rh3 3(2) . . . . ? P4 Rh1 H1 Rh3 -117(4) . . . . ? P3 Rh1 H1 Rh3 83.0(16) . . . . ? Rh2 Rh1 H1 Rh3 -101(3) . . . . ? H5 Rh1 H1 Rh2 -89(3) . . . . ? H2 Rh1 H1 Rh2 3(2) . . . . ? H4 Rh1 H1 Rh2 104(2) . . . . ? P4 Rh1 H1 Rh2 -16(7) . . . . ? P3 Rh1 H1 Rh2 -175.9(10) . . . . ? Rh3 Rh1 H1 Rh2 101(3) . . . . ? H6 Rh2 H1 Rh3 -80(3) . . . . ? H2 Rh2 H1 Rh3 98(2) . . . . ? H3 Rh2 H1 Rh3 6(2) . . . . ? P6 Rh2 H1 Rh3 -6(7) . . . . ? P5 Rh2 H1 Rh3 -169.2(10) . . . . ? Rh1 Rh2 H1 Rh3 101(3) . . . . ? H6 Rh2 H1 Rh1 178(3) . . . . ? H2 Rh2 H1 Rh1 -3(2) . . . . ? H3 Rh2 H1 Rh1 -96(2) . . . . ? P6 Rh2 H1 Rh1 -107(4) . . . . ? P5 Rh2 H1 Rh1 89.4(15) . . . . ? Rh3 Rh2 H1 Rh1 -101(3) . . . . ? H6 Rh2 H2 Rh1 28(39) . . . . ? H3 Rh2 H2 Rh1 80(2) . . . . ? H1 Rh2 H2 Rh1 4(2) . . . . ? P6 Rh2 H2 Rh1 171.5(18) . . . . ? P5 Rh2 H2 Rh1 -101(2) . . . . ? Rh3 Rh2 H2 Rh1 44(2) . . . . ? H5 Rh1 H2 Rh2 91(3) . . . . ? H4 Rh1 H2 Rh2 -78(3) . . . . ? H1 Rh1 H2 Rh2 -4(2) . . . . ? P4 Rh1 H2 Rh2 172(2) . . . . ? P3 Rh1 H2 Rh2 166(22) . . . . ? Rh3 Rh1 H2 Rh2 -44(2) . . . . ? H7 Rh3 H3 Rh2 95(14) . . . . ? H4 Rh3 H3 Rh2 81(3) . . . . ? H1 Rh3 H3 Rh2 6(2) . . . . ? P2 Rh3 H3 Rh2 175(2) . . . . ? P1 Rh3 H3 Rh2 -97(3) . . . . ? Rh1 Rh3 H3 Rh2 47(2) . . . . ? H6 Rh2 H3 Rh3 95(3) . . . . ? H2 Rh2 H3 Rh3 -82(3) . . . . ? H1 Rh2 H3 Rh3 -6(2) . . . . ? P6 Rh2 H3 Rh3 171(3) . . . . ? P5 Rh2 H3 Rh3 113(10) . . . . ? Rh1 Rh2 H3 Rh3 -46(2) . . . . ? H7 Rh3 H4 Rh1 111(4) . . . . ? H3 Rh3 H4 Rh1 -71(3) . . . . ? H1 Rh3 H4 Rh1 4(2) . . . . ? P2 Rh3 H4 Rh1 -174(2) . . . . ? P1 Rh3 H4 Rh1 103(3) . . . . ? Rh2 Rh3 H4 Rh1 -35(3) . . . . ? H5 Rh1 H4 Rh3 -64(10) . . . . ? H2 Rh1 H4 Rh3 70(3) . . . . ? H1 Rh1 H4 Rh3 -4(2) . . . . ? P4 Rh1 H4 Rh3 163.8(19) . . . . ? P3 Rh1 H4 Rh3 -113(3) . . . . ? Rh2 Rh1 H4 Rh3 35(3) . . . . ? C4 P1 C1 C2 -11.9(4) . . . . ? C9 P1 C1 C2 97.5(4) . . . . ? Rh3 P1 C1 C2 -128.3(4) . . . . ? P1 C1 C2 C3 33.9(6) . . . . ? C1 C2 C3 C4 -46.4(7) . . . . ? C2 C3 C4 C5 161.1(5) . . . . ? C2 C3 C4 P1 35.4(6) . . . . ? C1 P1 C4 C5 -138.3(4) . . . . ? C9 P1 C4 C5 114.4(4) . . . . ? Rh3 P1 C4 C5 -14.4(4) . . . . ? C1 P1 C4 C3 -12.7(4) . . . . ? C9 P1 C4 C3 -120.0(4) . . . . ? Rh3 P1 C4 C3 111.3(4) . . . . ? C3 C4 C5 C6 141.7(5) . . . . ? P1 C4 C5 C6 -98.8(5) . . . . ? C3 C4 C5 P2 -99.9(5) . . . . ? P1 C4 C5 P2 19.6(5) . . . . ? C8 P2 C5 C4 -140.0(4) . . . . ? C13 P2 C5 C4 111.8(4) . . . . ? Rh3 P2 C5 C4 -16.7(4) . . . . ? C8 P2 C5 C6 -15.5(4) . . . . ? C13 P2 C5 C6 -123.7(4) . . . . ? Rh3 P2 C5 C6 107.8(3) . . . . ? C4 C5 C6 C7 163.7(4) . . . . ? P2 C5 C6 C7 39.6(5) . . . . ? C5 C6 C7 C8 -50.3(6) . . . . ? C6 C7 C8 P2 36.0(5) . . . . ? C5 P2 C8 C7 -11.5(4) . . . . ? C13 P2 C8 C7 99.1(4) . . . . ? Rh3 P2 C8 C7 -130.8(3) . . . . ? C1 P1 C9 C11 72.0(4) . . . . ? C4 P1 C9 C11 172.5(3) . . . . ? Rh3 P1 C9 C11 -63.2(4) . . . . ? C1 P1 C9 C10 -167.2(4) . . . . ? C4 P1 C9 C10 -66.7(4) . . . . ? Rh3 P1 C9 C10 57.6(4) . . . . ? C1 P1 C9 C12 -46.5(5) . . . . ? C4 P1 C9 C12 54.0(5) . . . . ? Rh3 P1 C9 C12 178.3(4) . . . . ? C8 P2 C13 C14 -167.0(4) . . . . ? C5 P2 C13 C14 -65.7(4) . . . . ? Rh3 P2 C13 C14 61.4(4) . . . . ? C8 P2 C13 C16 72.8(4) . . . . ? C5 P2 C13 C16 174.1(4) . . . . ? Rh3 P2 C13 C16 -58.8(4) . . . . ? C8 P2 C13 C15 -46.3(5) . . . . ? C5 P2 C13 C15 55.0(5) . . . . ? Rh3 P2 C13 C15 -177.9(4) . . . . ? C29 P3 C21 C22 90.2(4) . . . . ? C24 P3 C21 C22 -18.5(4) . . . . ? Rh1 P3 C21 C22 -135.1(4) . . . . ? P3 C21 C22 C23 38.0(6) . . . . ? C21 C22 C23 C24 -44.3(7) . . . . ? C22 C23 C24 C25 154.5(5) . . . . ? C22 C23 C24 P3 28.7(6) . . . . ? C21 P3 C24 C25 -131.9(4) . . . . ? C29 P3 C24 C25 118.8(4) . . . . ? Rh1 P3 C24 C25 -10.2(4) . . . . ? C21 P3 C24 C23 -5.1(4) . . . . ? C29 P3 C24 C23 -114.4(4) . . . . ? Rh1 P3 C24 C23 116.6(4) . . . . ? C23 C24 C25 C26 139.6(5) . . . . ? P3 C24 C25 C26 -99.2(5) . . . . ? C23 C24 C25 P4 -100.9(5) . . . . ? P3 C24 C25 P4 20.4(5) . . . . ? C28 P4 C25 C24 -143.8(4) . . . . ? C33 P4 C25 C24 107.1(4) . . . . ? Rh1 P4 C25 C24 -22.6(4) . . . . ? C28 P4 C25 C26 -16.5(4) . . . . ? C33 P4 C25 C26 -125.6(4) . . . . ? Rh1 P4 C25 C26 104.7(4) . . . . ? C24 C25 C26 C27 165.2(5) . . . . ? P4 C25 C26 C27 39.7(5) . . . . ? C25 C26 C27 C28 -49.2(7) . . . . ? C26 C27 C28 P4 33.4(7) . . . . ? C25 P4 C28 C27 -9.4(5) . . . . ? C33 P4 C28 C27 102.8(5) . . . . ? Rh1 P4 C28 C27 -127.3(4) . . . . ? C21 P3 C29 C30 -167.0(4) . . . . ? C24 P3 C29 C30 -66.8(4) . . . . ? Rh1 P3 C29 C30 58.4(4) . . . . ? C21 P3 C29 C31 72.3(4) . . . . ? C24 P3 C29 C31 172.5(4) . . . . ? Rh1 P3 C29 C31 -62.3(4) . . . . ? C21 P3 C29 C32 -45.4(5) . . . . ? C24 P3 C29 C32 54.8(5) . . . . ? Rh1 P3 C29 C32 179.9(4) . . . . ? C28 P4 C33 C36 70.7(5) . . . . ? C25 P4 C33 C36 172.9(4) . . . . ? Rh1 P4 C33 C36 -59.4(5) . . . . ? C28 P4 C33 C34 -167.7(4) . . . . ? C25 P4 C33 C34 -65.5(4) . . . . ? Rh1 P4 C33 C34 62.2(4) . . . . ? C28 P4 C33 C35 -49.3(5) . . . . ? C25 P4 C33 C35 53.0(5) . . . . ? Rh1 P4 C33 C35 -179.4(4) . . . . ? C49 P5 C41 C42 89.7(4) . . . . ? C44 P5 C41 C42 -19.0(4) . . . . ? Rh2 P5 C41 C42 -135.5(3) . . . . ? P5 C41 C42 C43 37.4(6) . . . . ? C41 C42 C43 C44 -42.3(6) . . . . ? C42 C43 C44 C45 151.3(4) . . . . ? C42 C43 C44 P5 27.0(5) . . . . ? C41 P5 C44 C45 -129.6(4) . . . . ? C49 P5 C44 C45 121.0(4) . . . . ? Rh2 P5 C44 C45 -5.8(4) . . . . ? C41 P5 C44 C43 -3.9(4) . . . . ? C49 P5 C44 C43 -113.3(4) . . . . ? Rh2 P5 C44 C43 119.9(3) . . . . ? C43 C44 C45 C46 143.9(5) . . . . ? P5 C44 C45 C46 -95.4(5) . . . . ? C43 C44 C45 P6 -96.9(4) . . . . ? P5 C44 C45 P6 23.7(5) . . . . ? C48 P6 C45 C46 -26.6(4) . . . . ? C53 P6 C45 C46 -134.3(4) . . . . ? Rh2 P6 C45 C46 93.9(4) . . . . ? C48 P6 C45 C44 -153.0(4) . . . . ? C53 P6 C45 C44 99.3(4) . . . . ? Rh2 P6 C45 C44 -32.5(4) . . . . ? C44 C45 C46 C47 169.7(5) . . . . ? P6 C45 C46 C47 44.9(5) . . . . ? C45 C46 C47 C48 -46.3(7) . . . . ? C46 C47 C48 P6 24.1(7) . . . . ? C45 P6 C48 C47 1.6(5) . . . . ? C53 P6 C48 C47 114.3(5) . . . . ? Rh2 P6 C48 C47 -113.4(4) . . . . ? C41 P5 C49 C52 76.4(4) . . . . ? C44 P5 C49 C52 176.4(4) . . . . ? Rh2 P5 C49 C52 -60.3(4) . . . . ? C41 P5 C49 C50 -164.3(4) . . . . ? C44 P5 C49 C50 -64.2(5) . . . . ? Rh2 P5 C49 C50 59.0(4) . . . . ? C41 P5 C49 C51 -43.3(5) . . . . ? C44 P5 C49 C51 56.8(4) . . . . ? Rh2 P5 C49 C51 -180.0(3) . . . . ? C48 P6 C53 C54 -177.3(4) . . . . ? C45 P6 C53 C54 -76.4(4) . . . . ? Rh2 P6 C53 C54 51.0(4) . . . . ? C48 P6 C53 C56 -54.6(5) . . . . ? C45 P6 C53 C56 46.3(5) . . . . ? Rh2 P6 C53 C56 173.8(4) . . . . ? C48 P6 C53 C55 64.7(4) . . . . ? C45 P6 C53 C55 165.6(4) . . . . ? Rh2 P6 C53 C55 -66.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.75 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.957 _refine_diff_density_min -0.690 _refine_diff_density_rms 0.097 # Attachment '- final ccdc793502.CIF' #====================================================================== data_ks986_TangPHOS_Hydrid_Dichloromethane _database_code_depnum_ccdc_archive 'CCDC 793502' #TrackingRef '- final ccdc793502.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H107 B2 Cl4 F8 P6 Rh3' _chemical_formula_weight 1518.27 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' H H1- 0.0002 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.3450(2) _cell_length_b 20.2993(2) _cell_length_c 28.8798(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6650.89(16) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 18606 _cell_measurement_theta_min 1.73 _cell_measurement_theta_max 27.13 _exptl_crystal_description rod _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.516 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3156 _exptl_absorpt_coefficient_mu 1.095 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7510 _exptl_absorpt_correction_T_max 0.8935 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 120 mm ; _diffrn_reflns_number 101570 _diffrn_reflns_av_R_equivalents 0.0590 _diffrn_reflns_av_sigmaI/netI 0.0553 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 26.73 _reflns_number_total 14110 _reflns_number_gt 11672 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. For the refinement of hydrid H1- the following SFAC-card was used: SFAC H1- 0.8977 53.1368 0.5656 15.1870 0.4158 186.5760 0.1170 3.5671 = H1- 0.0024 0.0002 0.0003 0.6200 0.300 1.00000 coefficents from International Tables for Crystallography, Volume C (1995) Ed.A.J.C.Wilson, Kluwer Academic Publishers, Dordrecht. The following restraints were used to get the correct geometrys for the 2 BF4 anions: SADI 0.005 B1 F1 B1 F2 B1 F3 B1 F4 DANG 2.229 0.005 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 SADI 0.005 B2 F5 B2 F6 B2 F7 B2 F8 DANG 2.229 0.005 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8 SADI 0.005 B1 F1' B1 F2' B1 F3' B1 F4' DANG 2.229 0.005 F1' F2' F1' F3' F1' F4' F2' F3' F2' F4' F3' F4' SADI 0.005 B2 F5' B2 F6' B2 F7' B2 F8' DANG 2.229 0.005 F5' F6' F5' F7' F5' F8' F6' F7' F6' F8' F7' F8' The following restraints were used to stabilize the positions of the hydrids close to positions which are assumed from isomorph CCDC-793501: SADI 0.01 Rh1 H2 Rh2 H2 Rh2 H3 Rh3 H3 Rh3 H4 Rh1 H4 SADI 0.01 Rh1 H5 Rh2 H6 Rh3 H7 SADI 0.01 Rh1 H1 Rh2 H1 Rh3 H1 ; _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^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(2) _refine_ls_number_reflns 14110 _refine_ls_number_parameters 674 _refine_ls_number_restraints 69 _refine_ls_R_factor_all 0.0399 _refine_ls_R_factor_gt 0.0311 _refine_ls_wR_factor_ref 0.0683 _refine_ls_wR_factor_gt 0.0669 _refine_ls_goodness_of_fit_ref 0.901 _refine_ls_restrained_S_all 0.934 _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 0.83368(3) -0.064165(13) 0.116578(11) 0.02042(8) Uani 1 1 d D . . Rh2 Rh 0.83836(3) 0.073516(14) 0.112727(11) 0.02177(8) Uani 1 1 d D . . Rh3 Rh 0.81392(3) 0.009698(14) 0.197486(10) 0.02049(7) Uani 1 1 d D . . P1 P 0.69652(11) 0.08356(5) 0.23744(4) 0.0263(2) Uani 1 1 d . . . P2 P 0.91385(9) -0.00019(6) 0.26378(3) 0.0260(2) Uani 1 1 d . . . P3 P 0.73191(11) -0.15728(5) 0.13889(4) 0.0250(2) Uani 1 1 d . . . P4 P 0.95118(11) -0.13409(5) 0.07862(4) 0.0263(3) Uani 1 1 d . . . P5 P 0.75400(11) 0.09266(6) 0.04149(4) 0.0275(3) Uani 1 1 d . . . P6 P 0.95758(11) 0.15735(5) 0.09515(4) 0.0276(3) Uani 1 1 d . . . H1 H1- 0.754(4) 0.0069(3) 0.1391(3) 0.032(6) Uiso 1 1 d D . . H2 H1- 0.895(4) 0.0029(3) 0.0935(14) 0.032(6) Uiso 1 1 d D . . H3 H1- 0.887(4) 0.066(2) 0.1668(8) 0.032(6) Uiso 1 1 d D . . H4 H1- 0.881(4) -0.053(2) 0.1708(8) 0.032(6) Uiso 1 1 d D . . H5 H1- 0.780(5) -0.069(3) 0.0770(14) 0.032(6) Uiso 1 1 d D . . H6 H1- 0.797(5) 0.127(2) 0.1312(18) 0.032(6) Uiso 1 1 d D . . H7 H1- 0.747(4) -0.031(2) 0.2201(18) 0.032(6) Uiso 1 1 d D . . C1 C 0.7058(5) 0.1723(2) 0.22384(16) 0.0350(11) Uani 1 1 d . . . H1A H 0.7727 0.1811 0.2038 0.042 Uiso 1 1 calc R . . H1B H 0.6346 0.1870 0.2084 0.042 Uiso 1 1 calc R . . C2 C 0.7206(6) 0.2074(2) 0.27027(18) 0.0490(14) Uani 1 1 d . . . H2A H 0.7597 0.2494 0.2658 0.059 Uiso 1 1 calc R . . H2B H 0.6441 0.2155 0.2842 0.059 Uiso 1 1 calc R . . C3 C 0.7930(6) 0.1640(2) 0.30084(19) 0.0494(14) Uani 1 1 d . . . H3A H 0.7887 0.1797 0.3325 0.059 Uiso 1 1 calc R . . H3B H 0.8747 0.1655 0.2911 0.059 Uiso 1 1 calc R . . C4 C 0.7478(5) 0.0927(2) 0.29850(16) 0.0344(11) Uani 1 1 d . . . H4A H 0.6793 0.0888 0.3190 0.041 Uiso 1 1 calc R . . C5 C 0.8379(5) 0.0411(2) 0.31283(15) 0.0332(10) Uani 1 1 d . . . H5A H 0.8979 0.0629 0.3318 0.040 Uiso 1 1 calc R . . C6 C 0.7881(5) -0.0173(2) 0.34094(17) 0.0407(12) Uani 1 1 d . . . H6A H 0.7690 -0.0033 0.3721 0.049 Uiso 1 1 calc R . . H6B H 0.7170 -0.0339 0.3264 0.049 Uiso 1 1 calc R . . C7 C 0.8816(5) -0.0707(3) 0.34223(16) 0.0405(12) Uani 1 1 d . . . H7A H 0.8498 -0.1109 0.3555 0.049 Uiso 1 1 calc R . . H7B H 0.9485 -0.0567 0.3607 0.049 Uiso 1 1 calc R . . C8 C 0.9190(5) -0.0822(2) 0.29176(16) 0.0356(11) Uani 1 1 d . . . H8A H 0.8653 -0.1124 0.2766 0.043 Uiso 1 1 calc R . . H8B H 0.9980 -0.1003 0.2904 0.043 Uiso 1 1 calc R . . C9 C 0.5347(4) 0.0655(2) 0.24039(17) 0.0362(11) Uani 1 1 d . . . C10 C 0.5150(4) -0.0012(3) 0.26242(17) 0.0471(12) Uani 1 1 d . . . H10A H 0.4319 -0.0099 0.2643 0.071 Uiso 1 1 calc R . . H10B H 0.5483 -0.0015 0.2930 0.071 Uiso 1 1 calc R . . H10C H 0.5522 -0.0346 0.2440 0.071 Uiso 1 1 calc R . . C11 C 0.4880(4) 0.0665(3) 0.19100(19) 0.0439(12) Uani 1 1 d . . . H11A H 0.4048 0.0576 0.1912 0.066 Uiso 1 1 calc R . . H11B H 0.5276 0.0334 0.1731 0.066 Uiso 1 1 calc R . . H11C H 0.5020 0.1090 0.1775 0.066 Uiso 1 1 calc R . . C12 C 0.4675(5) 0.1175(3) 0.2687(2) 0.0547(15) Uani 1 1 d . . . H12A H 0.3853 0.1062 0.2697 0.082 Uiso 1 1 calc R . . H12B H 0.4769 0.1599 0.2545 0.082 Uiso 1 1 calc R . . H12C H 0.4983 0.1187 0.2997 0.082 Uiso 1 1 calc R . . C13 C 1.0707(4) 0.0280(2) 0.26122(17) 0.0379(12) Uani 1 1 d . . . C14 C 1.0761(5) 0.1009(3) 0.24766(19) 0.0469(14) Uani 1 1 d . . . H14A H 1.1570 0.1147 0.2461 0.070 Uiso 1 1 calc R . . H14B H 1.0352 0.1267 0.2704 0.070 Uiso 1 1 calc R . . H14C H 1.0397 0.1069 0.2180 0.070 Uiso 1 1 calc R . . C15 C 1.1289(5) 0.0198(3) 0.30938(17) 0.0525(15) Uani 1 1 d . . . H15A H 1.2107 0.0316 0.3074 0.079 Uiso 1 1 calc R . . H15B H 1.1219 -0.0252 0.3192 0.079 Uiso 1 1 calc R . . H15C H 1.0902 0.0480 0.3313 0.079 Uiso 1 1 calc R . . C16 C 1.1344(4) -0.0136(3) 0.22579(16) 0.0421(12) Uani 1 1 d . . . H16A H 1.2163 -0.0016 0.2252 0.063 Uiso 1 1 calc R . . H16B H 1.1004 -0.0063 0.1958 0.063 Uiso 1 1 calc R . . H16C H 1.1270 -0.0593 0.2339 0.063 Uiso 1 1 calc R . . C21 C 0.7495(5) -0.1853(2) 0.19896(17) 0.0381(11) Uani 1 1 d . . . H21A H 0.8164 -0.1638 0.2134 0.046 Uiso 1 1 calc R . . H21B H 0.6793 -0.1754 0.2169 0.046 Uiso 1 1 calc R . . C22 C 0.7693(6) -0.2597(2) 0.19654(19) 0.0502(14) Uani 1 1 d . . . H22A H 0.8090 -0.2751 0.2242 0.060 Uiso 1 1 calc R . . H22B H 0.6945 -0.2826 0.1938 0.060 Uiso 1 1 calc R . . C23 C 0.8439(5) -0.2722(2) 0.15469(16) 0.0398(12) Uani 1 1 d . . . H23A H 0.8434 -0.3189 0.1475 0.048 Uiso 1 1 calc R . . H23B H 0.9246 -0.2593 0.1611 0.048 Uiso 1 1 calc R . . C24 C 0.7976(4) -0.23317(18) 0.11304(16) 0.0298(10) Uani 1 1 d . . . H24A H 0.7338 -0.2587 0.0988 0.036 Uiso 1 1 calc R . . C25 C 0.8899(4) -0.2191(2) 0.07577(16) 0.0313(10) Uani 1 1 d . . . H25A H 0.9551 -0.2502 0.0800 0.038 Uiso 1 1 calc R . . C26 C 0.8484(5) -0.2238(2) 0.02564(17) 0.0434(13) Uani 1 1 d . . . H26A H 0.8397 -0.2697 0.0169 0.052 Uiso 1 1 calc R . . H26B H 0.7725 -0.2024 0.0223 0.052 Uiso 1 1 calc R . . C27 C 0.9375(5) -0.1910(3) -0.00534(18) 0.0468(14) Uani 1 1 d . . . H27A H 0.9067 -0.1865 -0.0365 0.056 Uiso 1 1 calc R . . H27B H 1.0096 -0.2166 -0.0066 0.056 Uiso 1 1 calc R . . C28 C 0.9612(5) -0.1231(2) 0.01583(16) 0.0397(12) Uani 1 1 d . . . H28A H 0.9030 -0.0915 0.0052 0.048 Uiso 1 1 calc R . . H28B H 1.0389 -0.1075 0.0072 0.048 Uiso 1 1 calc R . . C29 C 0.5706(4) -0.1606(2) 0.12603(17) 0.0346(11) Uani 1 1 d . . . C30 C 0.5525(5) -0.1542(3) 0.0741(2) 0.0452(14) Uani 1 1 d . . . H30A H 0.4697 -0.1556 0.0673 0.068 Uiso 1 1 calc R . . H30B H 0.5915 -0.1899 0.0586 0.068 Uiso 1 1 calc R . . H30C H 0.5847 -0.1131 0.0637 0.068 Uiso 1 1 calc R . . C31 C 0.5120(5) -0.1044(2) 0.1509(2) 0.0492(15) Uani 1 1 d . . . H31A H 0.4287 -0.1055 0.1451 0.074 Uiso 1 1 calc R . . H31B H 0.5439 -0.0634 0.1400 0.074 Uiso 1 1 calc R . . H31C H 0.5261 -0.1083 0.1836 0.074 Uiso 1 1 calc R . . C32 C 0.5148(5) -0.2258(3) 0.1424(2) 0.0528(15) Uani 1 1 d . . . H32A H 0.4318 -0.2253 0.1358 0.079 Uiso 1 1 calc R . . H32B H 0.5267 -0.2308 0.1751 0.079 Uiso 1 1 calc R . . H32C H 0.5510 -0.2620 0.1264 0.079 Uiso 1 1 calc R . . C33 C 1.1068(5) -0.1395(2) 0.10018(18) 0.0370(12) Uani 1 1 d . . . C34 C 1.1085(5) -0.1640(3) 0.1499(2) 0.0514(15) Uani 1 1 d . . . H34A H 1.1885 -0.1670 0.1605 0.077 Uiso 1 1 calc R . . H34B H 1.0722 -0.2067 0.1514 0.077 Uiso 1 1 calc R . . H34C H 1.0657 -0.1338 0.1692 0.077 Uiso 1 1 calc R . . C35 C 1.1816(6) -0.1863(3) 0.0693(2) 0.0627(18) Uani 1 1 d . . . H35A H 1.2609 -0.1879 0.0808 0.094 Uiso 1 1 calc R . . H35B H 1.1820 -0.1702 0.0381 0.094 Uiso 1 1 calc R . . H35C H 1.1481 -0.2297 0.0700 0.094 Uiso 1 1 calc R . . C36 C 1.1597(5) -0.0705(2) 0.09796(19) 0.0464(12) Uani 1 1 d . . . H36A H 1.2401 -0.0719 0.1083 0.070 Uiso 1 1 calc R . . H36B H 1.1154 -0.0414 0.1176 0.070 Uiso 1 1 calc R . . H36C H 1.1569 -0.0547 0.0666 0.070 Uiso 1 1 calc R . . C41 C 0.7967(5) 0.0421(2) -0.00814(16) 0.0416(13) Uani 1 1 d . . . H41A H 0.8692 0.0185 -0.0016 0.050 Uiso 1 1 calc R . . H41B H 0.7355 0.0102 -0.0151 0.050 Uiso 1 1 calc R . . C42 C 0.8142(6) 0.0891(3) -0.04923(16) 0.0483(13) Uani 1 1 d . . . H42A H 0.8651 0.0691 -0.0723 0.058 Uiso 1 1 calc R . . H42B H 0.7390 0.0991 -0.0636 0.058 Uiso 1 1 calc R . . C43 C 0.8699(5) 0.1510(3) -0.03040(17) 0.0456(13) Uani 1 1 d . . . H43A H 0.8615 0.1864 -0.0527 0.055 Uiso 1 1 calc R . . H43B H 0.9533 0.1436 -0.0252 0.055 Uiso 1 1 calc R . . C44 C 0.8097(5) 0.17071(19) 0.01571(14) 0.0313(10) Uani 1 1 d . . . H44A H 0.7419 0.1988 0.0085 0.038 Uiso 1 1 calc R . . C45 C 0.8926(4) 0.2092(2) 0.04897(17) 0.0338(11) Uani 1 1 d . . . H45A H 0.9573 0.2275 0.0305 0.041 Uiso 1 1 calc R . . C46 C 0.8362(5) 0.2653(2) 0.07560(18) 0.0436(12) Uani 1 1 d . . . H46A H 0.7636 0.2507 0.0901 0.052 Uiso 1 1 calc R . . H46B H 0.8184 0.3017 0.0550 0.052 Uiso 1 1 calc R . . C47 C 0.9250(5) 0.2866(2) 0.1123(2) 0.0489(14) Uani 1 1 d . . . H47A H 0.8883 0.3169 0.1339 0.059 Uiso 1 1 calc R . . H47B H 0.9912 0.3086 0.0978 0.059 Uiso 1 1 calc R . . C48 C 0.9670(5) 0.2251(2) 0.13776(18) 0.0404(12) Uani 1 1 d . . . H48A H 0.9171 0.2161 0.1643 0.048 Uiso 1 1 calc R . . H48B H 1.0475 0.2307 0.1484 0.048 Uiso 1 1 calc R . . C49 C 0.5898(5) 0.0997(2) 0.04081(19) 0.0407(12) Uani 1 1 d . . . C50 C 0.5518(6) 0.1563(3) 0.0720(2) 0.0539(16) Uani 1 1 d . . . H50A H 0.4674 0.1599 0.0717 0.081 Uiso 1 1 calc R . . H50B H 0.5859 0.1966 0.0610 0.081 Uiso 1 1 calc R . . H50C H 0.5782 0.1481 0.1031 0.081 Uiso 1 1 calc R . . C51 C 0.5408(5) 0.1117(3) -0.0083(2) 0.0550(16) Uani 1 1 d . . . H51A H 0.4565 0.1146 -0.0071 0.082 Uiso 1 1 calc R . . H51B H 0.5631 0.0758 -0.0281 0.082 Uiso 1 1 calc R . . H51C H 0.5725 0.1520 -0.0204 0.082 Uiso 1 1 calc R . . C52 C 0.5395(5) 0.0347(3) 0.0579(2) 0.0555(16) Uani 1 1 d . . . H52A H 0.4550 0.0369 0.0577 0.083 Uiso 1 1 calc R . . H52B H 0.5668 0.0264 0.0888 0.083 Uiso 1 1 calc R . . H52C H 0.5651 -0.0003 0.0379 0.083 Uiso 1 1 calc R . . C53 C 1.1136(5) 0.1370(2) 0.08043(18) 0.0369(12) Uani 1 1 d . . . C54 C 1.1180(5) 0.0866(3) 0.04161(19) 0.0503(15) Uani 1 1 d . . . H54A H 1.1987 0.0771 0.0342 0.076 Uiso 1 1 calc R . . H54B H 1.0790 0.1040 0.0148 0.076 Uiso 1 1 calc R . . H54C H 1.0792 0.0470 0.0513 0.076 Uiso 1 1 calc R . . C55 C 1.1704(5) 0.1088(2) 0.12357(19) 0.0479(13) Uani 1 1 d . . . H55A H 1.2505 0.0969 0.1169 0.072 Uiso 1 1 calc R . . H55B H 1.1276 0.0704 0.1333 0.072 Uiso 1 1 calc R . . H55C H 1.1690 0.1412 0.1478 0.072 Uiso 1 1 calc R . . C56 C 1.1777(6) 0.1994(3) 0.0653(2) 0.0626(18) Uani 1 1 d . . . H56A H 1.2571 0.1887 0.0566 0.094 Uiso 1 1 calc R . . H56B H 1.1788 0.2304 0.0904 0.094 Uiso 1 1 calc R . . H56C H 1.1375 0.2185 0.0393 0.094 Uiso 1 1 calc R . . B1 B 0.8926(4) 0.11209(19) 0.43279(15) 0.074(3) Uani 1 1 d D . . F1 F 0.9547(4) 0.1384(2) 0.39664(14) 0.0627(17) Uiso 0.733(9) 1 d PD A 1 F2 F 0.9245(6) 0.0481(2) 0.4390(3) 0.108(3) Uiso 0.733(9) 1 d PD A 1 F3 F 0.9090(8) 0.1493(3) 0.47112(18) 0.149(4) Uiso 0.733(9) 1 d PD A 1 F4 F 0.7746(4) 0.1144(3) 0.4204(2) 0.094(2) Uiso 0.733(9) 1 d PD A 1 F1' F 0.8752(16) 0.1486(6) 0.3943(3) 0.197(14) Uiso 0.267(9) 1 d PD A 2 F2' F 0.9301(9) 0.0498(3) 0.4221(4) 0.044(4) Uiso 0.267(9) 1 d PD A 2 F3' F 0.9793(10) 0.1420(5) 0.4596(4) 0.082(6) Uiso 0.267(9) 1 d PD A 2 F4' F 0.7935(10) 0.1091(7) 0.4594(5) 0.124(8) Uiso 0.267(9) 1 d PD A 2 B2 B 0.6552(4) 0.7754(2) 0.32149(14) 0.0566(18) Uani 1 1 d D . . F5 F 0.7488(6) 0.7371(5) 0.3093(3) 0.096(5) Uiso 0.450(9) 1 d PD B 3 F6 F 0.5802(6) 0.7787(5) 0.2840(2) 0.091(4) Uiso 0.450(9) 1 d PD B 3 F7 F 0.6841(10) 0.8354(3) 0.3367(4) 0.170(7) Uiso 0.450(9) 1 d PD B 3 F8 F 0.5921(7) 0.7417(4) 0.3552(3) 0.098(4) Uiso 0.450(9) 1 d PD B 3 F5' F 0.7683(5) 0.7563(4) 0.3110(3) 0.083(3) Uiso 0.550(9) 1 d PD B 4 F6' F 0.5738(7) 0.7338(4) 0.3057(3) 0.154(5) Uiso 0.550(9) 1 d PD B 4 F7' F 0.6416(6) 0.8367(2) 0.3012(2) 0.070(2) Uiso 0.550(9) 1 d PD B 4 F8' F 0.6487(7) 0.7856(4) 0.36811(15) 0.111(4) Uiso 0.550(9) 1 d PD B 4 C90 C 1.2918(7) -0.0715(4) -0.0715(3) 0.085(2) Uani 1 1 d . . . H90A H 1.3450 -0.1087 -0.0691 0.102 Uiso 1 1 calc R . . H90B H 1.3254 -0.0407 -0.0935 0.102 Uiso 1 1 calc R . . Cl1 Cl 1.1567(2) -0.09904(9) -0.09279(8) 0.0965(7) Uani 1 1 d . . . Cl2 Cl 1.2827(3) -0.0351(2) -0.02021(10) 0.200(2) Uani 1 1 d . . . C91 C 0.5960(8) 0.3628(4) 0.1517(3) 0.092(3) Uani 1 1 d . . . H91A H 0.5776 0.3192 0.1400 0.110 Uiso 1 1 calc R . . H91B H 0.5235 0.3820 0.1633 0.110 Uiso 1 1 calc R . . Cl4 Cl 0.6954(2) 0.35557(11) 0.19701(9) 0.1062(7) Uani 1 1 d . . . Cl3 Cl 0.6472(3) 0.41031(12) 0.10685(11) 0.1207(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02139(19) 0.01704(13) 0.02283(16) -0.00080(12) 0.00030(15) 0.00088(13) Rh2 0.0239(2) 0.01812(13) 0.02328(16) 0.00289(12) -0.00145(15) -0.00121(13) Rh3 0.02216(15) 0.01883(14) 0.02047(13) -0.00046(12) 0.00046(12) -0.00030(13) P1 0.0288(6) 0.0224(5) 0.0277(5) -0.0024(4) 0.0044(5) 0.0012(4) P2 0.0307(5) 0.0259(5) 0.0215(5) 0.0002(5) -0.0029(4) -0.0018(5) P3 0.0299(7) 0.0182(5) 0.0270(6) -0.0007(4) 0.0012(5) -0.0018(5) P4 0.0282(7) 0.0223(5) 0.0283(6) -0.0033(4) 0.0043(5) 0.0046(5) P5 0.0335(7) 0.0225(5) 0.0267(6) 0.0046(5) -0.0063(5) 0.0003(5) P6 0.0316(7) 0.0235(5) 0.0278(6) 0.0049(5) -0.0005(5) -0.0068(5) C1 0.045(3) 0.027(2) 0.033(2) -0.0026(18) 0.008(2) 0.002(2) C2 0.069(4) 0.029(2) 0.049(3) -0.006(2) 0.005(3) -0.004(2) C3 0.072(4) 0.026(2) 0.051(3) -0.009(2) -0.003(3) -0.005(2) C4 0.045(3) 0.028(2) 0.030(2) -0.0045(19) 0.002(2) -0.003(2) C5 0.039(3) 0.029(2) 0.031(2) -0.0062(17) 0.003(2) 0.000(2) C6 0.045(3) 0.041(3) 0.036(3) 0.003(2) 0.008(2) 0.002(2) C7 0.051(3) 0.039(3) 0.031(2) 0.009(2) -0.006(2) -0.002(2) C8 0.043(3) 0.028(2) 0.036(3) 0.0032(19) -0.005(2) 0.005(2) C9 0.033(3) 0.035(2) 0.041(3) -0.002(2) 0.008(2) 0.003(2) C10 0.037(3) 0.048(3) 0.057(3) 0.007(3) 0.012(2) -0.004(3) C11 0.030(3) 0.045(3) 0.057(3) -0.006(3) 0.002(2) 0.004(2) C12 0.048(4) 0.054(3) 0.062(4) -0.002(3) 0.020(3) 0.013(3) C13 0.033(3) 0.049(3) 0.032(3) -0.002(2) -0.005(2) -0.004(2) C14 0.043(3) 0.053(3) 0.045(3) -0.005(2) -0.004(3) -0.027(3) C15 0.042(3) 0.081(4) 0.034(3) -0.004(3) -0.013(2) -0.007(3) C16 0.027(2) 0.059(3) 0.040(3) -0.002(2) -0.0059(19) -0.002(2) C21 0.058(3) 0.024(2) 0.032(3) 0.003(2) 0.010(3) -0.001(2) C22 0.075(4) 0.034(3) 0.042(3) 0.011(2) 0.007(3) 0.005(3) C23 0.049(3) 0.023(2) 0.048(3) 0.0067(19) 0.001(3) 0.013(2) C24 0.036(3) 0.0190(18) 0.034(2) -0.0031(18) -0.002(2) -0.0023(17) C25 0.038(3) 0.025(2) 0.030(2) -0.0051(18) 0.004(2) 0.0072(19) C26 0.054(4) 0.038(2) 0.039(3) -0.013(2) 0.003(3) 0.003(3) C27 0.059(4) 0.049(3) 0.032(3) -0.012(2) 0.001(3) 0.010(3) C28 0.048(3) 0.034(3) 0.036(3) -0.002(2) 0.010(2) 0.007(2) C29 0.032(3) 0.028(2) 0.043(3) 0.004(2) 0.005(2) -0.005(2) C30 0.040(4) 0.046(3) 0.049(3) 0.004(3) -0.016(3) -0.011(3) C31 0.029(3) 0.039(3) 0.079(4) -0.006(3) 0.005(3) 0.002(2) C32 0.044(4) 0.039(3) 0.075(4) 0.012(3) 0.004(3) -0.019(3) C33 0.033(3) 0.033(3) 0.045(3) -0.004(2) 0.002(2) 0.010(2) C34 0.045(3) 0.040(3) 0.070(4) 0.010(3) -0.014(3) 0.007(2) C35 0.042(4) 0.053(3) 0.094(5) -0.026(3) 0.013(4) 0.011(3) C36 0.027(3) 0.046(3) 0.066(3) -0.003(3) 0.003(3) 0.000(2) C41 0.056(4) 0.034(2) 0.035(3) 0.000(2) -0.011(2) -0.002(2) C42 0.061(4) 0.057(3) 0.027(2) -0.003(2) -0.002(3) 0.002(3) C43 0.056(4) 0.048(3) 0.033(3) 0.014(2) 0.001(2) -0.001(3) C44 0.042(3) 0.024(2) 0.028(2) 0.0047(16) 0.001(2) 0.005(2) C45 0.036(3) 0.029(2) 0.037(3) 0.007(2) 0.001(2) -0.001(2) C46 0.049(3) 0.028(2) 0.054(3) 0.002(2) 0.005(3) 0.005(2) C47 0.054(4) 0.037(3) 0.055(3) -0.015(3) 0.007(3) -0.012(2) C48 0.046(3) 0.037(3) 0.038(3) -0.004(2) 0.001(2) -0.019(2) C49 0.037(3) 0.036(3) 0.049(3) 0.007(2) -0.010(2) 0.000(2) C50 0.033(4) 0.054(3) 0.074(4) 0.004(3) -0.001(3) 0.004(3) C51 0.045(4) 0.054(3) 0.067(4) 0.015(3) -0.027(3) -0.007(3) C52 0.037(3) 0.059(3) 0.071(4) 0.022(3) -0.016(3) -0.015(3) C53 0.032(3) 0.042(3) 0.037(3) 0.013(2) 0.003(2) -0.001(2) C54 0.047(3) 0.058(3) 0.046(3) 0.014(3) 0.018(3) 0.015(3) C55 0.036(3) 0.045(3) 0.063(3) 0.016(2) -0.011(3) -0.002(3) C56 0.035(4) 0.059(3) 0.093(5) 0.031(3) 0.010(4) -0.008(3) B1 0.121(8) 0.064(5) 0.036(4) -0.004(3) -0.014(4) 0.000(5) B2 0.059(5) 0.070(4) 0.041(3) -0.013(3) 0.003(3) 0.002(4) C90 0.097(6) 0.082(5) 0.075(4) -0.019(4) 0.025(4) -0.005(5) Cl1 0.1062(19) 0.0707(11) 0.1127(16) -0.0185(11) 0.0200(15) -0.0004(12) Cl2 0.191(3) 0.298(5) 0.110(2) -0.119(3) 0.082(2) -0.124(3) C91 0.086(6) 0.062(5) 0.128(7) -0.021(5) 0.019(5) -0.013(4) Cl4 0.1088(18) 0.0845(13) 0.1252(18) 0.0217(13) 0.0127(16) 0.0053(13) Cl3 0.114(2) 0.0974(15) 0.151(2) 0.0281(16) -0.0244(19) -0.0166(15) _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 H5 1.30(3) . ? Rh1 H2 1.669(17) . ? Rh1 H4 1.670(17) . ? Rh1 H1 1.82(2) . ? Rh1 P4 2.2345(11) . ? Rh1 P3 2.3066(11) . ? Rh1 Rh3 2.7853(4) . ? Rh1 Rh2 2.7975(4) . ? Rh2 H6 1.30(3) . ? Rh2 H3 1.665(17) . ? Rh2 H2 1.668(17) . ? Rh2 H1 1.82(2) . ? Rh2 P6 2.2323(12) . ? Rh2 P5 2.3021(12) . ? Rh2 Rh3 2.7833(4) . ? Rh3 H7 1.30(3) . ? Rh3 H3 1.663(17) . ? Rh3 H4 1.667(17) . ? Rh3 H1 1.82(2) . ? Rh3 P2 2.2341(10) . ? Rh3 P1 2.3138(11) . ? P1 C1 1.846(4) . ? P1 C4 1.866(5) . ? P1 C9 1.874(5) . ? P2 C8 1.851(4) . ? P2 C5 1.858(4) . ? P2 C13 1.870(5) . ? P3 C21 1.837(5) . ? P3 C24 1.867(4) . ? P3 C29 1.869(5) . ? P4 C28 1.830(5) . ? P4 C25 1.862(5) . ? P4 C33 1.875(5) . ? P5 C41 1.829(5) . ? P5 C44 1.861(4) . ? P5 C49 1.868(5) . ? P6 C48 1.848(5) . ? P6 C45 1.853(5) . ? P6 C53 1.867(6) . ? C1 C2 1.528(7) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.494(8) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.537(6) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.520(7) . ? C4 H4A 0.9800 . ? C5 C6 1.545(6) . ? C5 H5A 0.9800 . ? C6 C7 1.517(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.535(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.512(7) . ? C9 C11 1.522(7) . ? C9 C12 1.538(7) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C16 1.511(7) . ? C13 C14 1.532(7) . ? C13 C15 1.549(6) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C21 C22 1.529(6) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.497(7) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.533(6) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.529(6) . ? C24 H24A 0.9800 . ? C25 C26 1.525(7) . ? C25 H25A 0.9800 . ? C26 C27 1.506(7) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.531(7) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C31 1.504(7) . ? C29 C30 1.518(7) . ? C29 C32 1.541(6) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.520(8) . ? C33 C36 1.526(7) . ? C33 C35 1.555(7) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C41 C42 1.536(7) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.508(7) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.549(7) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 C45 1.555(7) . ? C44 H44A 0.9800 . ? C45 C46 1.515(7) . ? C45 H45A 0.9800 . ? C46 C47 1.524(8) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.525(7) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C52 1.519(7) . ? C49 C50 1.522(8) . ? C49 C51 1.544(8) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C55 1.514(7) . ? C53 C54 1.518(8) . ? C53 C56 1.525(7) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? B1 F1' 1.351(3) . ? B1 F3 1.353(3) . ? B1 F2 1.359(3) . ? B1 F4' 1.363(3) . ? B1 F1 1.368(3) . ? B1 F2' 1.369(3) . ? B1 F4 1.386(3) . ? B1 F3' 1.391(3) . ? B2 F6' 1.331(3) . ? B2 F7 1.336(3) . ? B2 F5 1.362(3) . ? B2 F8' 1.365(3) . ? B2 F5' 1.374(3) . ? B2 F6 1.379(3) . ? B2 F7' 1.385(3) . ? B2 F8 1.389(3) . ? C90 Cl2 1.658(7) . ? C90 Cl1 1.743(8) . ? C90 H90A 0.9700 . ? C90 H90B 0.9700 . ? C91 Cl3 1.716(9) . ? C91 Cl4 1.734(9) . ? C91 H91A 0.9700 . ? C91 H91B 0.9700 . ? 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 H5 Rh1 H2 84(3) . . ? H5 Rh1 H4 170(3) . . ? H2 Rh1 H4 97(3) . . ? H5 Rh1 H1 98(3) . . ? H2 Rh1 H1 72.9(12) . . ? H4 Rh1 H1 73.5(12) . . ? H5 Rh1 P4 79(2) . . ? H2 Rh1 P4 94.1(9) . . ? H4 Rh1 P4 110.9(9) . . ? H1 Rh1 P4 166.9(7) . . ? H5 Rh1 P3 87(2) . . ? H2 Rh1 P3 171.7(17) . . ? H4 Rh1 P3 90.7(19) . . ? H1 Rh1 P3 107.5(10) . . ? P4 Rh1 P3 85.13(4) . . ? H5 Rh1 Rh3 138(2) . . ? H2 Rh1 Rh3 85.9(12) . . ? H4 Rh1 Rh3 33.4(9) . . ? H1 Rh1 Rh3 40.1(9) . . ? P4 Rh1 Rh3 143.27(4) . . ? P3 Rh1 Rh3 99.58(3) . . ? H5 Rh1 Rh2 93(2) . . ? H2 Rh1 Rh2 33.0(9) . . ? H4 Rh1 Rh2 83.9(15) . . ? H1 Rh1 Rh2 39.9(9) . . ? P4 Rh1 Rh2 127.14(3) . . ? P3 Rh1 Rh2 147.06(3) . . ? Rh3 Rh1 Rh2 59.807(11) . . ? H6 Rh2 H3 79(3) . . ? H6 Rh2 H2 175(3) . . ? H3 Rh2 H2 96(3) . . ? H6 Rh2 H1 105(3) . . ? H3 Rh2 H1 73.3(13) . . ? H2 Rh2 H1 72.8(12) . . ? H6 Rh2 P6 71(3) . . ? H3 Rh2 P6 94.9(9) . . ? H2 Rh2 P6 110.2(10) . . ? H1 Rh2 P6 168.1(9) . . ? H6 Rh2 P5 94(2) . . ? H3 Rh2 P5 173(2) . . ? H2 Rh2 P5 90.6(16) . . ? H1 Rh2 P5 106.2(11) . . ? P6 Rh2 P5 85.41(4) . . ? H6 Rh2 Rh3 90(2) . . ? H3 Rh2 Rh3 33.2(9) . . ? H2 Rh2 Rh3 86.0(12) . . ? H1 Rh2 Rh3 40.2(9) . . ? P6 Rh2 Rh3 127.96(3) . . ? P5 Rh2 Rh3 145.40(3) . . ? H6 Rh2 Rh1 144(2) . . ? H3 Rh2 Rh1 82.6(16) . . ? H2 Rh2 Rh1 33.0(9) . . ? H1 Rh2 Rh1 39.9(9) . . ? P6 Rh2 Rh1 141.46(4) . . ? P5 Rh2 Rh1 101.32(3) . . ? Rh3 Rh2 Rh1 59.879(11) . . ? H7 Rh3 H3 174(3) . . ? H7 Rh3 H4 91(3) . . ? H3 Rh3 H4 93(2) . . ? H7 Rh3 H1 103(3) . . ? H3 Rh3 H1 73.5(13) . . ? H4 Rh3 H1 73.6(12) . . ? H7 Rh3 P2 79(2) . . ? H3 Rh3 P2 105.3(9) . . ? H4 Rh3 P2 95.6(9) . . ? H1 Rh3 P2 168.9(11) . . ? H7 Rh3 P1 80(2) . . ? H3 Rh3 P1 96(2) . . ? H4 Rh3 P1 170(2) . . ? H1 Rh3 P1 105.5(11) . . ? P2 Rh3 P1 85.58(4) . . ? H7 Rh3 Rh2 143(2) . . ? H3 Rh3 Rh2 33.3(9) . . ? H4 Rh3 Rh2 84.4(15) . . ? H1 Rh3 Rh2 40.3(9) . . ? P2 Rh3 Rh2 138.15(3) . . ? P1 Rh3 Rh2 101.21(3) . . ? H7 Rh3 Rh1 97(2) . . ? H3 Rh3 Rh1 83.1(16) . . ? H4 Rh3 Rh1 33.5(9) . . ? H1 Rh3 Rh1 40.2(9) . . ? P2 Rh3 Rh1 129.03(3) . . ? P1 Rh3 Rh1 144.45(3) . . ? Rh2 Rh3 Rh1 60.314(10) . . ? C1 P1 C4 95.0(2) . . ? C1 P1 C9 104.9(2) . . ? C4 P1 C9 106.4(2) . . ? C1 P1 Rh3 119.54(16) . . ? C4 P1 Rh3 110.84(16) . . ? C9 P1 Rh3 117.36(16) . . ? C8 P2 C5 95.0(2) . . ? C8 P2 C13 105.2(2) . . ? C5 P2 C13 109.5(2) . . ? C8 P2 Rh3 118.09(16) . . ? C5 P2 Rh3 112.18(16) . . ? C13 P2 Rh3 114.92(16) . . ? C21 P3 C24 94.5(2) . . ? C21 P3 C29 106.4(2) . . ? C24 P3 C29 106.3(2) . . ? C21 P3 Rh1 117.62(17) . . ? C24 P3 Rh1 111.39(15) . . ? C29 P3 Rh1 117.68(15) . . ? C28 P4 C25 95.3(2) . . ? C28 P4 C33 106.1(2) . . ? C25 P4 C33 108.2(2) . . ? C28 P4 Rh1 116.46(17) . . ? C25 P4 Rh1 112.80(16) . . ? C33 P4 Rh1 115.84(16) . . ? C41 P5 C44 94.3(2) . . ? C41 P5 C49 107.4(3) . . ? C44 P5 C49 105.6(2) . . ? C41 P5 Rh2 119.70(17) . . ? C44 P5 Rh2 111.10(15) . . ? C49 P5 Rh2 115.90(19) . . ? C48 P6 C45 94.6(2) . . ? C48 P6 C53 105.1(2) . . ? C45 P6 C53 109.8(2) . . ? C48 P6 Rh2 116.81(17) . . ? C45 P6 Rh2 110.85(16) . . ? C53 P6 Rh2 117.22(16) . . ? Rh3 H1 Rh1 99.7(18) . . ? Rh3 H1 Rh2 99.6(18) . . ? Rh1 H1 Rh2 100.2(18) . . ? Rh2 H2 Rh1 113.9(17) . . ? Rh3 H3 Rh2 113.5(17) . . ? Rh3 H4 Rh1 113.1(17) . . ? C2 C1 P1 106.0(3) . . ? C2 C1 H1A 110.5 . . ? P1 C1 H1A 110.5 . . ? C2 C1 H1B 110.5 . . ? P1 C1 H1B 110.5 . . ? H1A C1 H1B 108.7 . . ? C3 C2 C1 107.6(4) . . ? C3 C2 H2A 110.2 . . ? C1 C2 H2A 110.2 . . ? C3 C2 H2B 110.2 . . ? C1 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? C2 C3 C4 110.3(4) . . ? C2 C3 H3A 109.6 . . ? C4 C3 H3A 109.6 . . ? C2 C3 H3B 109.6 . . ? C4 C3 H3B 109.6 . . ? H3A C3 H3B 108.1 . . ? C5 C4 C3 114.4(4) . . ? C5 C4 P1 113.5(3) . . ? C3 C4 P1 103.8(3) . . ? C5 C4 H4A 108.3 . . ? C3 C4 H4A 108.3 . . ? P1 C4 H4A 108.3 . . ? C4 C5 C6 115.2(4) . . ? C4 C5 P2 114.5(3) . . ? C6 C5 P2 102.9(3) . . ? C4 C5 H5A 107.9 . . ? C6 C5 H5A 107.9 . . ? P2 C5 H5A 107.9 . . ? C7 C6 C5 107.8(4) . . ? C7 C6 H6A 110.1 . . ? C5 C6 H6A 110.1 . . ? C7 C6 H6B 110.1 . . ? C5 C6 H6B 110.1 . . ? H6A C6 H6B 108.5 . . ? C6 C7 C8 106.1(4) . . ? C6 C7 H7A 110.5 . . ? C8 C7 H7A 110.5 . . ? C6 C7 H7B 110.5 . . ? C8 C7 H7B 110.5 . . ? H7A C7 H7B 108.7 . . ? C7 C8 P2 105.7(3) . . ? C7 C8 H8A 110.6 . . ? P2 C8 H8A 110.6 . . ? C7 C8 H8B 110.6 . . ? P2 C8 H8B 110.6 . . ? H8A C8 H8B 108.7 . . ? C10 C9 C11 110.8(4) . . ? C10 C9 C12 108.5(4) . . ? C11 C9 C12 108.5(4) . . ? C10 C9 P1 109.8(3) . . ? C11 C9 P1 107.2(3) . . ? C12 C9 P1 112.0(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C16 C13 C14 110.3(4) . . ? C16 C13 C15 110.1(4) . . ? C14 C13 C15 108.4(4) . . ? C16 C13 P2 108.1(3) . . ? C14 C13 P2 110.1(4) . . ? C15 C13 P2 109.7(3) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C21 P3 106.2(3) . . ? C22 C21 H21A 110.5 . . ? P3 C21 H21A 110.5 . . ? C22 C21 H21B 110.5 . . ? P3 C21 H21B 110.5 . . ? H21A C21 H21B 108.7 . . ? C23 C22 C21 106.7(4) . . ? C23 C22 H22A 110.4 . . ? C21 C22 H22A 110.4 . . ? C23 C22 H22B 110.4 . . ? C21 C22 H22B 110.4 . . ? H22A C22 H22B 108.6 . . ? C22 C23 C24 110.6(4) . . ? C22 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C25 C24 C23 114.5(4) . . ? C25 C24 P3 113.6(3) . . ? C23 C24 P3 104.4(3) . . ? C25 C24 H24A 108.0 . . ? C23 C24 H24A 108.0 . . ? P3 C24 H24A 108.0 . . ? C26 C25 C24 116.5(4) . . ? C26 C25 P4 102.4(3) . . ? C24 C25 P4 113.4(3) . . ? C26 C25 H25A 108.0 . . ? C24 C25 H25A 108.0 . . ? P4 C25 H25A 108.0 . . ? C27 C26 C25 109.2(4) . . ? C27 C26 H26A 109.8 . . ? C25 C26 H26A 109.8 . . ? C27 C26 H26B 109.8 . . ? C25 C26 H26B 109.8 . . ? H26A C26 H26B 108.3 . . ? C26 C27 C28 106.2(4) . . ? C26 C27 H27A 110.5 . . ? C28 C27 H27A 110.5 . . ? C26 C27 H27B 110.5 . . ? C28 C27 H27B 110.5 . . ? H27A C27 H27B 108.7 . . ? C27 C28 P4 106.0(3) . . ? C27 C28 H28A 110.5 . . ? P4 C28 H28A 110.5 . . ? C27 C28 H28B 110.5 . . ? P4 C28 H28B 110.5 . . ? H28A C28 H28B 108.7 . . ? C31 C29 C30 110.3(5) . . ? C31 C29 C32 108.9(4) . . ? C30 C29 C32 108.7(4) . . ? C31 C29 P3 108.1(4) . . ? C30 C29 P3 109.0(4) . . ? C32 C29 P3 111.9(4) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C36 109.6(4) . . ? C34 C33 C35 109.6(5) . . ? C36 C33 C35 108.8(5) . . ? C34 C33 P4 110.2(4) . . ? C36 C33 P4 107.6(3) . . ? C35 C33 P4 111.1(4) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C42 C41 P5 106.9(3) . . ? C42 C41 H41A 110.3 . . ? P5 C41 H41A 110.3 . . ? C42 C41 H41B 110.3 . . ? P5 C41 H41B 110.3 . . ? H41A C41 H41B 108.6 . . ? C43 C42 C41 107.1(4) . . ? C43 C42 H42A 110.3 . . ? C41 C42 H42A 110.3 . . ? C43 C42 H42B 110.3 . . ? C41 C42 H42B 110.3 . . ? H42A C42 H42B 108.6 . . ? C42 C43 C44 109.9(4) . . ? C42 C43 H43A 109.7 . . ? C44 C43 H43A 109.7 . . ? C42 C43 H43B 109.7 . . ? C44 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? C43 C44 C45 113.3(4) . . ? C43 C44 P5 105.9(3) . . ? C45 C44 P5 112.7(3) . . ? C43 C44 H44A 108.3 . . ? C45 C44 H44A 108.3 . . ? P5 C44 H44A 108.3 . . ? C46 C45 C44 115.9(4) . . ? C46 C45 P6 103.3(3) . . ? C44 C45 P6 113.5(3) . . ? C46 C45 H45A 107.9 . . ? C44 C45 H45A 107.9 . . ? P6 C45 H45A 107.9 . . ? C45 C46 C47 106.7(5) . . ? C45 C46 H46A 110.4 . . ? C47 C46 H46A 110.4 . . ? C45 C46 H46B 110.4 . . ? C47 C46 H46B 110.4 . . ? H46A C46 H46B 108.6 . . ? C46 C47 C48 108.1(4) . . ? C46 C47 H47A 110.1 . . ? C48 C47 H47A 110.1 . . ? C46 C47 H47B 110.1 . . ? C48 C47 H47B 110.1 . . ? H47A C47 H47B 108.4 . . ? C47 C48 P6 105.6(3) . . ? C47 C48 H48A 110.6 . . ? P6 C48 H48A 110.6 . . ? C47 C48 H48B 110.6 . . ? P6 C48 H48B 110.6 . . ? H48A C48 H48B 108.7 . . ? C52 C49 C50 110.9(5) . . ? C52 C49 C51 107.4(4) . . ? C50 C49 C51 108.9(5) . . ? C52 C49 P5 107.7(4) . . ? C50 C49 P5 109.5(4) . . ? C51 C49 P5 112.4(4) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C55 C53 C54 109.8(4) . . ? C55 C53 C56 110.3(5) . . ? C54 C53 C56 109.4(5) . . ? C55 C53 P6 107.4(4) . . ? C54 C53 P6 110.4(4) . . ? C56 C53 P6 109.5(4) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? F1' B1 F3 112.8(7) . . ? F1' B1 F2 132.1(6) . . ? F3 B1 F2 112.9(4) . . ? F1' B1 F4' 111.7(4) . . ? F3 B1 F4' 71.2(6) . . ? F2 B1 F4' 95.9(7) . . ? F1' B1 F1 39.9(7) . . ? F3 B1 F1 109.6(4) . . ? F2 B1 F1 109.6(4) . . ? F4' B1 F1 150.8(7) . . ? F1' B1 F2' 111.5(4) . . ? F3 B1 F2' 131.1(6) . . ? F2 B1 F2' 20.8(6) . . ? F4' B1 F2' 110.0(4) . . ? F1 B1 F2' 91.6(6) . . ? F1' B1 F4 68.1(7) . . ? F3 B1 F4 109.0(4) . . ? F2 B1 F4 108.9(4) . . ? F4' B1 F4 49.6(7) . . ? F1 B1 F4 106.7(3) . . ? F2' B1 F4 105.9(6) . . ? F1' B1 F3' 108.8(4) . . ? F3 B1 F3' 37.3(6) . . ? F2 B1 F3' 98.9(6) . . ? F4' B1 F3' 106.8(4) . . ? F1 B1 F3' 83.7(6) . . ? F2' B1 F3' 107.9(4) . . ? F4 B1 F3' 144.3(6) . . ? F6' B2 F7 149.3(6) . . ? F6' B2 F5 95.2(6) . . ? F7 B2 F5 114.5(4) . . ? F6' B2 F8' 113.4(4) . . ? F7 B2 F8' 63.2(5) . . ? F5 B2 F8' 112.6(6) . . ? F6' B2 F5' 113.2(4) . . ? F7 B2 F5' 95.8(6) . . ? F5 B2 F5' 19.0(6) . . ? F8' B2 F5' 108.1(4) . . ? F6' B2 F6 48.2(4) . . ? F7 B2 F6 111.3(4) . . ? F5 B2 F6 107.9(4) . . ? F8' B2 F6 137.1(5) . . ? F5' B2 F6 114.8(5) . . ? F6' B2 F7' 110.3(4) . . ? F7 B2 F7' 49.2(5) . . ? F5 B2 F7' 119.5(5) . . ? F8' B2 F7' 105.9(3) . . ? F5' B2 F7' 105.4(3) . . ? F6 B2 F7' 63.5(4) . . ? F6' B2 F8 64.6(5) . . ? F7 B2 F8 110.2(4) . . ? F5 B2 F8 107.6(4) . . ? F8' B2 F8 49.8(4) . . ? F5' B2 F8 119.8(5) . . ? F6 B2 F8 104.8(4) . . ? F7' B2 F8 132.9(5) . . ? Cl2 C90 Cl1 113.8(5) . . ? Cl2 C90 H90A 108.8 . . ? Cl1 C90 H90A 108.8 . . ? Cl2 C90 H90B 108.8 . . ? Cl1 C90 H90B 108.8 . . ? H90A C90 H90B 107.7 . . ? Cl3 C91 Cl4 113.4(5) . . ? Cl3 C91 H91A 108.9 . . ? Cl4 C91 H91A 108.9 . . ? Cl3 C91 H91B 108.9 . . ? Cl4 C91 H91B 108.9 . . ? H91A C91 H91B 107.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag H5 Rh1 Rh2 H6 112(5) . . . . ? H2 Rh1 Rh2 H6 -172(5) . . . . ? H4 Rh1 Rh2 H6 -59(5) . . . . ? H1 Rh1 Rh2 H6 13(5) . . . . ? P4 Rh1 Rh2 H6 -170(4) . . . . ? P3 Rh1 Rh2 H6 23(4) . . . . ? Rh3 Rh1 Rh2 H6 -34(4) . . . . ? H5 Rh1 Rh2 H3 172(3) . . . . ? H2 Rh1 Rh2 H3 -112(4) . . . . ? H4 Rh1 Rh2 H3 1(3) . . . . ? H1 Rh1 Rh2 H3 73(2) . . . . ? P4 Rh1 Rh2 H3 -110.5(17) . . . . ? P3 Rh1 Rh2 H3 82.9(17) . . . . ? Rh3 Rh1 Rh2 H3 25.8(17) . . . . ? H5 Rh1 Rh2 H2 -76(4) . . . . ? H4 Rh1 Rh2 H2 114(4) . . . . ? H1 Rh1 Rh2 H2 -175(4) . . . . ? P4 Rh1 Rh2 H2 2(3) . . . . ? P3 Rh1 Rh2 H2 -165(3) . . . . ? Rh3 Rh1 Rh2 H2 138(3) . . . . ? H5 Rh1 Rh2 H1 99(3) . . . . ? H2 Rh1 Rh2 H1 175(4) . . . . ? H4 Rh1 Rh2 H1 -72(2) . . . . ? P4 Rh1 Rh2 H1 176.8(17) . . . . ? P3 Rh1 Rh2 H1 10.2(17) . . . . ? Rh3 Rh1 Rh2 H1 -46.9(17) . . . . ? H5 Rh1 Rh2 P6 -100(3) . . . . ? H2 Rh1 Rh2 P6 -24(3) . . . . ? H4 Rh1 Rh2 P6 89.8(16) . . . . ? H1 Rh1 Rh2 P6 161.3(17) . . . . ? P4 Rh1 Rh2 P6 -21.87(7) . . . . ? P3 Rh1 Rh2 P6 171.46(8) . . . . ? Rh3 Rh1 Rh2 P6 114.40(6) . . . . ? H5 Rh1 Rh2 P5 -3(3) . . . . ? H2 Rh1 Rh2 P5 73(3) . . . . ? H4 Rh1 Rh2 P5 -173.3(16) . . . . ? H1 Rh1 Rh2 P5 -101.8(17) . . . . ? P4 Rh1 Rh2 P5 75.05(6) . . . . ? P3 Rh1 Rh2 P5 -91.63(7) . . . . ? Rh3 Rh1 Rh2 P5 -148.69(4) . . . . ? H5 Rh1 Rh2 Rh3 146(3) . . . . ? H2 Rh1 Rh2 Rh3 -138(3) . . . . ? H4 Rh1 Rh2 Rh3 -24.6(16) . . . . ? H1 Rh1 Rh2 Rh3 46.9(17) . . . . ? P4 Rh1 Rh2 Rh3 -136.27(4) . . . . ? P3 Rh1 Rh2 Rh3 57.06(6) . . . . ? H6 Rh2 Rh3 H7 102(5) . . . . ? H3 Rh2 Rh3 H7 173(6) . . . . ? H2 Rh2 Rh3 H7 -80(4) . . . . ? H1 Rh2 Rh3 H7 -12(4) . . . . ? P6 Rh2 Rh3 H7 167(4) . . . . ? P5 Rh2 Rh3 H7 5(4) . . . . ? Rh1 Rh2 Rh3 H7 -59(4) . . . . ? H6 Rh2 Rh3 H3 -71(5) . . . . ? H2 Rh2 Rh3 H3 107(4) . . . . ? H1 Rh2 Rh3 H3 174(4) . . . . ? P6 Rh2 Rh3 H3 -6(4) . . . . ? P5 Rh2 Rh3 H3 -168(4) . . . . ? Rh1 Rh2 Rh3 H3 128(4) . . . . ? H6 Rh2 Rh3 H4 -174(3) . . . . ? H3 Rh2 Rh3 H4 -103(4) . . . . ? H2 Rh2 Rh3 H4 3(2) . . . . ? H1 Rh2 Rh3 H4 71(2) . . . . ? P6 Rh2 Rh3 H4 -109.3(16) . . . . ? P5 Rh2 Rh3 H4 88.5(16) . . . . ? Rh1 Rh2 Rh3 H4 24.7(16) . . . . ? H6 Rh2 Rh3 H1 114(3) . . . . ? H3 Rh2 Rh3 H1 -174(4) . . . . ? H2 Rh2 Rh3 H1 -68(2) . . . . ? P6 Rh2 Rh3 H1 179.5(17) . . . . ? P5 Rh2 Rh3 H1 17.3(17) . . . . ? Rh1 Rh2 Rh3 H1 -46.5(17) . . . . ? H6 Rh2 Rh3 P2 -82(3) . . . . ? H3 Rh2 Rh3 P2 -11(4) . . . . ? H2 Rh2 Rh3 P2 95.4(15) . . . . ? H1 Rh2 Rh3 P2 163.3(17) . . . . ? P6 Rh2 Rh3 P2 -17.23(7) . . . . ? P5 Rh2 Rh3 P2 -179.44(7) . . . . ? Rh1 Rh2 Rh3 P2 116.74(5) . . . . ? H6 Rh2 Rh3 P1 14(3) . . . . ? H3 Rh2 Rh3 P1 85(4) . . . . ? H2 Rh2 Rh3 P1 -168.7(15) . . . . ? H1 Rh2 Rh3 P1 -100.8(17) . . . . ? P6 Rh2 Rh3 P1 78.71(5) . . . . ? P5 Rh2 Rh3 P1 -83.51(7) . . . . ? Rh1 Rh2 Rh3 P1 -147.32(3) . . . . ? H6 Rh2 Rh3 Rh1 161(3) . . . . ? H3 Rh2 Rh3 Rh1 -128(4) . . . . ? H2 Rh2 Rh3 Rh1 -21.4(15) . . . . ? H1 Rh2 Rh3 Rh1 46.5(17) . . . . ? P6 Rh2 Rh3 Rh1 -133.97(5) . . . . ? P5 Rh2 Rh3 Rh1 63.82(6) . . . . ? H5 Rh1 Rh3 H7 93(4) . . . . ? H2 Rh1 Rh3 H7 170(3) . . . . ? H4 Rh1 Rh3 H7 -80(4) . . . . ? H1 Rh1 Rh3 H7 102(3) . . . . ? P4 Rh1 Rh3 H7 -99(3) . . . . ? P3 Rh1 Rh3 H7 -4(3) . . . . ? Rh2 Rh1 Rh3 H7 149(3) . . . . ? H5 Rh1 Rh3 H3 -82(4) . . . . ? H2 Rh1 Rh3 H3 -4(2) . . . . ? H4 Rh1 Rh3 H3 105(4) . . . . ? H1 Rh1 Rh3 H3 -72(2) . . . . ? P4 Rh1 Rh3 H3 87.0(17) . . . . ? P3 Rh1 Rh3 H3 -178.3(17) . . . . ? Rh2 Rh1 Rh3 H3 -25.8(17) . . . . ? H5 Rh1 Rh3 H4 173(5) . . . . ? H2 Rh1 Rh3 H4 -110(4) . . . . ? H1 Rh1 Rh3 H4 -178(4) . . . . ? P4 Rh1 Rh3 H4 -18(4) . . . . ? P3 Rh1 Rh3 H4 76(4) . . . . ? Rh2 Rh1 Rh3 H4 -131(4) . . . . ? H5 Rh1 Rh3 H1 -9(4) . . . . ? H2 Rh1 Rh3 H1 68(2) . . . . ? H4 Rh1 Rh3 H1 178(4) . . . . ? P4 Rh1 Rh3 H1 159.5(17) . . . . ? P3 Rh1 Rh3 H1 -105.8(17) . . . . ? Rh2 Rh1 Rh3 H1 46.7(17) . . . . ? H5 Rh1 Rh3 P2 174(4) . . . . ? H2 Rh1 Rh3 P2 -108.5(15) . . . . ? H4 Rh1 Rh3 P2 1(4) . . . . ? H1 Rh1 Rh3 P2 -176.6(17) . . . . ? P4 Rh1 Rh3 P2 -17.07(7) . . . . ? P3 Rh1 Rh3 P2 77.65(5) . . . . ? Rh2 Rh1 Rh3 P2 -129.92(4) . . . . ? H5 Rh1 Rh3 P1 10(4) . . . . ? H2 Rh1 Rh3 P1 87.0(15) . . . . ? H4 Rh1 Rh3 P1 -163(4) . . . . ? H1 Rh1 Rh3 P1 19.0(17) . . . . ? P4 Rh1 Rh3 P1 178.46(7) . . . . ? P3 Rh1 Rh3 P1 -86.81(6) . . . . ? Rh2 Rh1 Rh3 P1 65.62(5) . . . . ? H5 Rh1 Rh3 Rh2 -56(4) . . . . ? H2 Rh1 Rh3 Rh2 21.4(15) . . . . ? H4 Rh1 Rh3 Rh2 131(4) . . . . ? H1 Rh1 Rh3 Rh2 -46.7(17) . . . . ? P4 Rh1 Rh3 Rh2 112.84(6) . . . . ? P3 Rh1 Rh3 Rh2 -152.43(4) . . . . ? H7 Rh3 P1 C1 -172(3) . . . . ? H3 Rh3 P1 C1 3.9(10) . . . . ? H4 Rh3 P1 C1 -154(5) . . . . ? H1 Rh3 P1 C1 -70.7(10) . . . . ? P2 Rh3 P1 C1 108.8(2) . . . . ? Rh2 Rh3 P1 C1 -29.5(2) . . . . ? Rh1 Rh3 P1 C1 -83.3(2) . . . . ? H7 Rh3 P1 C4 80(3) . . . . ? H3 Rh3 P1 C4 -105.0(10) . . . . ? H4 Rh3 P1 C4 97(5) . . . . ? H1 Rh3 P1 C4 -179.5(10) . . . . ? P2 Rh3 P1 C4 -0.05(16) . . . . ? Rh2 Rh3 P1 C4 -138.32(16) . . . . ? Rh1 Rh3 P1 C4 167.91(16) . . . . ? H7 Rh3 P1 C9 -43(3) . . . . ? H3 Rh3 P1 C9 132.6(10) . . . . ? H4 Rh3 P1 C9 -25(5) . . . . ? H1 Rh3 P1 C9 58.0(10) . . . . ? P2 Rh3 P1 C9 -122.52(18) . . . . ? Rh2 Rh3 P1 C9 99.20(18) . . . . ? Rh1 Rh3 P1 C9 45.43(19) . . . . ? H7 Rh3 P2 C8 38(2) . . . . ? H3 Rh3 P2 C8 -146(2) . . . . ? H4 Rh3 P2 C8 -52(2) . . . . ? H1 Rh3 P2 C8 -64(5) . . . . ? P1 Rh3 P2 C8 118.48(19) . . . . ? Rh2 Rh3 P2 C8 -139.64(18) . . . . ? Rh1 Rh3 P2 C8 -52.54(19) . . . . ? H7 Rh3 P2 C5 -71(2) . . . . ? H3 Rh3 P2 C5 105(2) . . . . ? H4 Rh3 P2 C5 -161(2) . . . . ? H1 Rh3 P2 C5 -173(5) . . . . ? P1 Rh3 P2 C5 9.53(16) . . . . ? Rh2 Rh3 P2 C5 111.41(16) . . . . ? Rh1 Rh3 P2 C5 -161.48(15) . . . . ? H7 Rh3 P2 C13 163(2) . . . . ? H3 Rh3 P2 C13 -21(2) . . . . ? H4 Rh3 P2 C13 73(2) . . . . ? H1 Rh3 P2 C13 61(5) . . . . ? P1 Rh3 P2 C13 -116.35(18) . . . . ? Rh2 Rh3 P2 C13 -14.47(19) . . . . ? Rh1 Rh3 P2 C13 72.64(18) . . . . ? H5 Rh1 P3 C21 -175(2) . . . . ? H2 Rh1 P3 C21 -169(6) . . . . ? H4 Rh1 P3 C21 -5.1(10) . . . . ? H1 Rh1 P3 C21 -78.0(11) . . . . ? P4 Rh1 P3 C21 105.85(19) . . . . ? Rh3 Rh1 P3 C21 -37.41(19) . . . . ? Rh2 Rh1 P3 C21 -84.8(2) . . . . ? H5 Rh1 P3 C24 77(2) . . . . ? H2 Rh1 P3 C24 84(6) . . . . ? H4 Rh1 P3 C24 -112.5(10) . . . . ? H1 Rh1 P3 C24 174.6(11) . . . . ? P4 Rh1 P3 C24 -1.62(16) . . . . ? Rh3 Rh1 P3 C24 -144.89(16) . . . . ? Rh2 Rh1 P3 C24 167.75(15) . . . . ? H5 Rh1 P3 C29 -46(2) . . . . ? H2 Rh1 P3 C29 -40(6) . . . . ? H4 Rh1 P3 C29 124.3(10) . . . . ? H1 Rh1 P3 C29 51.4(11) . . . . ? P4 Rh1 P3 C29 -124.76(18) . . . . ? Rh3 Rh1 P3 C29 91.98(18) . . . . ? Rh2 Rh1 P3 C29 44.6(2) . . . . ? H5 Rh1 P4 C28 32(3) . . . . ? H2 Rh1 P4 C28 -51.8(18) . . . . ? H4 Rh1 P4 C28 -151(2) . . . . ? H1 Rh1 P4 C28 -44(6) . . . . ? P3 Rh1 P4 C28 119.9(2) . . . . ? Rh3 Rh1 P4 C28 -140.5(2) . . . . ? Rh2 Rh1 P4 C28 -52.8(2) . . . . ? H5 Rh1 P4 C25 -77(3) . . . . ? H2 Rh1 P4 C25 -160.5(17) . . . . ? H4 Rh1 P4 C25 100(2) . . . . ? H1 Rh1 P4 C25 -153(6) . . . . ? P3 Rh1 P4 C25 11.23(17) . . . . ? Rh3 Rh1 P4 C25 110.74(17) . . . . ? Rh2 Rh1 P4 C25 -161.54(16) . . . . ? H5 Rh1 P4 C33 158(3) . . . . ? H2 Rh1 P4 C33 74.1(17) . . . . ? H4 Rh1 P4 C33 -25(2) . . . . ? H1 Rh1 P4 C33 82(6) . . . . ? P3 Rh1 P4 C33 -114.19(19) . . . . ? Rh3 Rh1 P4 C33 -14.7(2) . . . . ? Rh2 Rh1 P4 C33 73.04(19) . . . . ? H6 Rh2 P5 C41 169(3) . . . . ? H3 Rh2 P5 C41 -169(8) . . . . ? H2 Rh2 P5 C41 -11.6(11) . . . . ? H1 Rh2 P5 C41 -83.9(10) . . . . ? P6 Rh2 P5 C41 98.6(2) . . . . ? Rh3 Rh2 P5 C41 -95.4(2) . . . . ? Rh1 Rh2 P5 C41 -43.1(2) . . . . ? H6 Rh2 P5 C44 61(3) . . . . ? H3 Rh2 P5 C44 83(8) . . . . ? H2 Rh2 P5 C44 -119.8(10) . . . . ? H1 Rh2 P5 C44 167.9(10) . . . . ? P6 Rh2 P5 C44 -9.61(17) . . . . ? Rh3 Rh2 P5 C44 156.41(16) . . . . ? Rh1 Rh2 P5 C44 -151.25(16) . . . . ? H6 Rh2 P5 C49 -60(3) . . . . ? H3 Rh2 P5 C49 -37(8) . . . . ? H2 Rh2 P5 C49 119.6(11) . . . . ? H1 Rh2 P5 C49 47.4(10) . . . . ? P6 Rh2 P5 C49 -130.18(19) . . . . ? Rh3 Rh2 P5 C49 35.8(2) . . . . ? Rh1 Rh2 P5 C49 88.18(19) . . . . ? H6 Rh2 P6 C48 30(3) . . . . ? H3 Rh2 P6 C48 -47(2) . . . . ? H2 Rh2 P6 C48 -144.6(18) . . . . ? H1 Rh2 P6 C48 -42(6) . . . . ? P5 Rh2 P6 C48 126.5(2) . . . . ? Rh3 Rh2 P6 C48 -43.4(2) . . . . ? Rh1 Rh2 P6 C48 -131.0(2) . . . . ? H6 Rh2 P6 C45 -76(3) . . . . ? H3 Rh2 P6 C45 -153(2) . . . . ? H2 Rh2 P6 C45 108.7(18) . . . . ? H1 Rh2 P6 C45 -149(6) . . . . ? P5 Rh2 P6 C45 19.81(17) . . . . ? Rh3 Rh2 P6 C45 -150.17(17) . . . . ? Rh1 Rh2 P6 C45 122.24(17) . . . . ? H6 Rh2 P6 C53 156(3) . . . . ? H3 Rh2 P6 C53 79(2) . . . . ? H2 Rh2 P6 C53 -18.5(18) . . . . ? H1 Rh2 P6 C53 84(6) . . . . ? P5 Rh2 P6 C53 -107.37(19) . . . . ? Rh3 Rh2 P6 C53 82.65(19) . . . . ? Rh1 Rh2 P6 C53 -4.9(2) . . . . ? H7 Rh3 H1 Rh1 -85(3) . . . . ? H3 Rh3 H1 Rh1 99(3) . . . . ? H4 Rh3 H1 Rh1 1(2) . . . . ? P2 Rh3 H1 Rh1 14(6) . . . . ? P1 Rh3 H1 Rh1 -168.7(11) . . . . ? Rh2 Rh3 H1 Rh1 102(3) . . . . ? H7 Rh3 H1 Rh2 172(3) . . . . ? H3 Rh3 H1 Rh2 -3(2) . . . . ? H4 Rh3 H1 Rh2 -101(3) . . . . ? P2 Rh3 H1 Rh2 -88(3) . . . . ? P1 Rh3 H1 Rh2 89.1(16) . . . . ? Rh1 Rh3 H1 Rh2 -102(3) . . . . ? H5 Rh1 H1 Rh3 174(3) . . . . ? H2 Rh1 H1 Rh3 -105(3) . . . . ? H4 Rh1 H1 Rh3 -1(2) . . . . ? P4 Rh1 H1 Rh3 -113(4) . . . . ? P3 Rh1 H1 Rh3 84.1(16) . . . . ? Rh2 Rh1 H1 Rh3 -102(3) . . . . ? H5 Rh1 H1 Rh2 -85(3) . . . . ? H2 Rh1 H1 Rh2 -3(2) . . . . ? H4 Rh1 H1 Rh2 100(3) . . . . ? P4 Rh1 H1 Rh2 -11(7) . . . . ? P3 Rh1 H1 Rh2 -174.2(10) . . . . ? Rh3 Rh1 H1 Rh2 102(3) . . . . ? H6 Rh2 H1 Rh3 -71(3) . . . . ? H3 Rh2 H1 Rh3 3(2) . . . . ? H2 Rh2 H1 Rh3 105(3) . . . . ? P6 Rh2 H1 Rh3 -2(7) . . . . ? P5 Rh2 H1 Rh3 -169.9(10) . . . . ? Rh1 Rh2 H1 Rh3 102(3) . . . . ? H6 Rh2 H1 Rh1 -172(3) . . . . ? H3 Rh2 H1 Rh1 -99(3) . . . . ? H2 Rh2 H1 Rh1 3(2) . . . . ? P6 Rh2 H1 Rh1 -104(4) . . . . ? P5 Rh2 H1 Rh1 88.3(16) . . . . ? Rh3 Rh2 H1 Rh1 -102(3) . . . . ? H6 Rh2 H2 Rh1 64(33) . . . . ? H3 Rh2 H2 Rh1 67(3) . . . . ? H1 Rh2 H2 Rh1 -3(2) . . . . ? P6 Rh2 H2 Rh1 165(2) . . . . ? P5 Rh2 H2 Rh1 -110(3) . . . . ? Rh3 Rh2 H2 Rh1 35(3) . . . . ? H5 Rh1 H2 Rh2 103(4) . . . . ? H4 Rh1 H2 Rh2 -67(3) . . . . ? H1 Rh1 H2 Rh2 3(2) . . . . ? P4 Rh1 H2 Rh2 -179(3) . . . . ? P3 Rh1 H2 Rh2 97(6) . . . . ? Rh3 Rh1 H2 Rh2 -35(3) . . . . ? H7 Rh3 H3 Rh2 -48(31) . . . . ? H4 Rh3 H3 Rh2 76(3) . . . . ? H1 Rh3 H3 Rh2 4(3) . . . . ? P2 Rh3 H3 Rh2 172(3) . . . . ? P1 Rh3 H3 Rh2 -101(3) . . . . ? Rh1 Rh3 H3 Rh2 44(3) . . . . ? H6 Rh2 H3 Rh3 106(4) . . . . ? H2 Rh2 H3 Rh3 -74(4) . . . . ? H1 Rh2 H3 Rh3 -4(3) . . . . ? P6 Rh2 H3 Rh3 175(3) . . . . ? P5 Rh2 H3 Rh3 83(9) . . . . ? Rh1 Rh2 H3 Rh3 -43(3) . . . . ? H7 Rh3 H4 Rh1 102(4) . . . . ? H3 Rh3 H4 Rh1 -73(3) . . . . ? H1 Rh3 H4 Rh1 -1(3) . . . . ? P2 Rh3 H4 Rh1 -179(3) . . . . ? P1 Rh3 H4 Rh1 85(6) . . . . ? Rh2 Rh3 H4 Rh1 -41(3) . . . . ? H5 Rh1 H4 Rh3 -28(20) . . . . ? H2 Rh1 H4 Rh3 71(3) . . . . ? H1 Rh1 H4 Rh3 1(3) . . . . ? P4 Rh1 H4 Rh3 168(2) . . . . ? P3 Rh1 H4 Rh3 -107(3) . . . . ? Rh2 Rh1 H4 Rh3 41(3) . . . . ? C4 P1 C1 C2 -13.0(4) . . . . ? C9 P1 C1 C2 95.4(4) . . . . ? Rh3 P1 C1 C2 -130.4(3) . . . . ? P1 C1 C2 C3 34.7(5) . . . . ? C1 C2 C3 C4 -46.1(6) . . . . ? C2 C3 C4 C5 158.3(4) . . . . ? C2 C3 C4 P1 34.1(5) . . . . ? C1 P1 C4 C5 -135.9(4) . . . . ? C9 P1 C4 C5 117.0(4) . . . . ? Rh3 P1 C4 C5 -11.7(4) . . . . ? C1 P1 C4 C3 -11.2(4) . . . . ? C9 P1 C4 C3 -118.3(4) . . . . ? Rh3 P1 C4 C3 113.1(3) . . . . ? C3 C4 C5 C6 141.7(4) . . . . ? P1 C4 C5 C6 -99.5(4) . . . . ? C3 C4 C5 P2 -99.2(4) . . . . ? P1 C4 C5 P2 19.6(5) . . . . ? C8 P2 C5 C4 -142.9(4) . . . . ? C13 P2 C5 C4 109.0(4) . . . . ? Rh3 P2 C5 C4 -19.8(4) . . . . ? C8 P2 C5 C6 -17.1(4) . . . . ? C13 P2 C5 C6 -125.2(3) . . . . ? Rh3 P2 C5 C6 106.0(3) . . . . ? C4 C5 C6 C7 166.7(4) . . . . ? P2 C5 C6 C7 41.4(4) . . . . ? C5 C6 C7 C8 -51.5(5) . . . . ? C6 C7 C8 P2 35.8(5) . . . . ? C5 P2 C8 C7 -10.4(4) . . . . ? C13 P2 C8 C7 101.4(4) . . . . ? Rh3 P2 C8 C7 -128.8(3) . . . . ? C1 P1 C9 C10 -166.5(3) . . . . ? C4 P1 C9 C10 -66.6(4) . . . . ? Rh3 P1 C9 C10 58.1(4) . . . . ? C1 P1 C9 C11 73.1(4) . . . . ? C4 P1 C9 C11 173.0(3) . . . . ? Rh3 P1 C9 C11 -62.3(4) . . . . ? C1 P1 C9 C12 -45.8(4) . . . . ? C4 P1 C9 C12 54.1(4) . . . . ? Rh3 P1 C9 C12 178.8(3) . . . . ? C8 P2 C13 C16 70.7(4) . . . . ? C5 P2 C13 C16 171.7(3) . . . . ? Rh3 P2 C13 C16 -61.0(4) . . . . ? C8 P2 C13 C14 -168.7(3) . . . . ? C5 P2 C13 C14 -67.6(4) . . . . ? Rh3 P2 C13 C14 59.6(4) . . . . ? C8 P2 C13 C15 -49.4(4) . . . . ? C5 P2 C13 C15 51.6(4) . . . . ? Rh3 P2 C13 C15 178.9(3) . . . . ? C24 P3 C21 C22 -17.3(4) . . . . ? C29 P3 C21 C22 91.2(4) . . . . ? Rh1 P3 C21 C22 -134.3(3) . . . . ? P3 C21 C22 C23 37.6(5) . . . . ? C21 C22 C23 C24 -45.7(6) . . . . ? C22 C23 C24 C25 156.0(4) . . . . ? C22 C23 C24 P3 31.2(5) . . . . ? C21 P3 C24 C25 -132.5(4) . . . . ? C29 P3 C24 C25 118.9(3) . . . . ? Rh1 P3 C24 C25 -10.5(4) . . . . ? C21 P3 C24 C23 -7.1(4) . . . . ? C29 P3 C24 C23 -115.7(3) . . . . ? Rh1 P3 C24 C23 114.9(3) . . . . ? C23 C24 C25 C26 141.0(4) . . . . ? P3 C24 C25 C26 -99.1(4) . . . . ? C23 C24 C25 P4 -100.4(4) . . . . ? P3 C24 C25 P4 19.4(4) . . . . ? C28 P4 C25 C26 -16.3(4) . . . . ? C33 P4 C25 C26 -125.2(3) . . . . ? Rh1 P4 C25 C26 105.4(3) . . . . ? C28 P4 C25 C24 -142.6(4) . . . . ? C33 P4 C25 C24 108.5(4) . . . . ? Rh1 P4 C25 C24 -21.0(4) . . . . ? C24 C25 C26 C27 164.5(4) . . . . ? P4 C25 C26 C27 40.1(5) . . . . ? C25 C26 C27 C28 -50.1(5) . . . . ? C26 C27 C28 P4 34.5(5) . . . . ? C25 P4 C28 C27 -10.2(4) . . . . ? C33 P4 C28 C27 100.5(4) . . . . ? Rh1 P4 C28 C27 -128.9(3) . . . . ? C21 P3 C29 C31 73.7(4) . . . . ? C24 P3 C29 C31 173.6(3) . . . . ? Rh1 P3 C29 C31 -60.8(4) . . . . ? C21 P3 C29 C30 -166.4(3) . . . . ? C24 P3 C29 C30 -66.5(4) . . . . ? Rh1 P3 C29 C30 59.1(4) . . . . ? C21 P3 C29 C32 -46.2(4) . . . . ? C24 P3 C29 C32 53.7(4) . . . . ? Rh1 P3 C29 C32 179.4(3) . . . . ? C28 P4 C33 C34 -167.2(3) . . . . ? C25 P4 C33 C34 -65.9(4) . . . . ? Rh1 P4 C33 C34 61.9(4) . . . . ? C28 P4 C33 C36 73.4(4) . . . . ? C25 P4 C33 C36 174.7(3) . . . . ? Rh1 P4 C33 C36 -57.6(4) . . . . ? C28 P4 C33 C35 -45.6(4) . . . . ? C25 P4 C33 C35 55.7(4) . . . . ? Rh1 P4 C33 C35 -176.6(3) . . . . ? C44 P5 C41 C42 -18.7(4) . . . . ? C49 P5 C41 C42 89.2(4) . . . . ? Rh2 P5 C41 C42 -136.0(3) . . . . ? P5 C41 C42 C43 37.5(5) . . . . ? C41 C42 C43 C44 -42.7(6) . . . . ? C42 C43 C44 C45 151.7(4) . . . . ? C42 C43 C44 P5 27.7(5) . . . . ? C41 P5 C44 C43 -4.6(4) . . . . ? C49 P5 C44 C43 -114.0(4) . . . . ? Rh2 P5 C44 C43 119.6(3) . . . . ? C41 P5 C44 C45 -128.9(4) . . . . ? C49 P5 C44 C45 121.7(4) . . . . ? Rh2 P5 C44 C45 -4.8(4) . . . . ? C43 C44 C45 C46 141.2(4) . . . . ? P5 C44 C45 C46 -98.6(4) . . . . ? C43 C44 C45 P6 -99.5(4) . . . . ? P5 C44 C45 P6 20.7(4) . . . . ? C48 P6 C45 C46 -23.4(4) . . . . ? C53 P6 C45 C46 -131.3(4) . . . . ? Rh2 P6 C45 C46 97.6(3) . . . . ? C48 P6 C45 C44 -149.7(4) . . . . ? C53 P6 C45 C44 102.4(4) . . . . ? Rh2 P6 C45 C44 -28.7(4) . . . . ? C44 C45 C46 C47 169.0(4) . . . . ? P6 C45 C46 C47 44.2(4) . . . . ? C45 C46 C47 C48 -49.6(6) . . . . ? C46 C47 C48 P6 29.7(5) . . . . ? C45 P6 C48 C47 -3.3(4) . . . . ? C53 P6 C48 C47 108.7(4) . . . . ? Rh2 P6 C48 C47 -119.4(3) . . . . ? C41 P5 C49 C52 75.7(4) . . . . ? C44 P5 C49 C52 175.4(4) . . . . ? Rh2 P5 C49 C52 -61.2(4) . . . . ? C41 P5 C49 C50 -163.6(4) . . . . ? C44 P5 C49 C50 -63.9(4) . . . . ? Rh2 P5 C49 C50 59.6(4) . . . . ? C41 P5 C49 C51 -42.5(4) . . . . ? C44 P5 C49 C51 57.2(4) . . . . ? Rh2 P5 C49 C51 -179.3(3) . . . . ? C48 P6 C53 C55 66.3(4) . . . . ? C45 P6 C53 C55 167.0(3) . . . . ? Rh2 P6 C53 C55 -65.3(4) . . . . ? C48 P6 C53 C54 -173.9(3) . . . . ? C45 P6 C53 C54 -73.2(4) . . . . ? Rh2 P6 C53 C54 54.4(4) . . . . ? C48 P6 C53 C56 -53.4(4) . . . . ? C45 P6 C53 C56 47.2(5) . . . . ? Rh2 P6 C53 C56 174.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.73 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.834 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.078 # Attachment '- final ccdc793503.CIF' #====================================================================== data_ks999_TangPHOS_Hydrid_Toluene _database_code_depnum_ccdc_archive 'CCDC 793503' #TrackingRef '- final ccdc793503.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51.50 H107 B2 F8 P6 Rh3' _chemical_formula_weight 1394.48 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H1- 0.0002 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.3053(2) _cell_length_b 20.2980(2) _cell_length_c 28.9060(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6633.20(16) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 69333 _cell_measurement_theta_min 1.41 _cell_measurement_theta_max 27.21 _exptl_crystal_description 'part of rod' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.100 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2920 _exptl_absorpt_coefficient_mu 0.936 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8834 _exptl_absorpt_correction_T_max 0.9580 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 120 mm ; _diffrn_reflns_number 102604 _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_sigmaI/netI 0.0437 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 26.73 _reflns_number_total 14063 _reflns_number_gt 12183 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. For the refinement of hydrid H1- the following SFAC-card was used: SFAC H1- 0.8977 53.1368 0.5656 15.1870 0.4158 186.5760 0.1170 3.5671 = H1- 0.0024 0.0002 0.0003 0.6200 0.300 1.00000 coefficents from International Tables for Crystallography, Volume C (1995) Ed.A.J.C.Wilson, Kluwer Academic Publishers, Dordrecht. The following restraints were used to get the correct geometrys for the 2 BF4 anions and the solvent: SADI 0.005 B1 F1 B1 F2 B1 F3 B1 F4 DANG 2.229 0.005 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 SADI 0.005 B2 F5 B2 F6 B2 F7 B2 F8 DANG 2.229 0.005 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8 SADI 0.005 B1 F1' B1 F2' B1 F3' B1 F4' DANG 2.229 0.005 F1' F2' F1' F3' F1' F4' F2' F3' F2' F4' F3' F4' SADI 0.005 B2 F5' B2 F6' B2 F7' B2 F8' DANG 2.229 0.005 F5' F6' F5' F7' F5' F8' F6' F7' F6' F8' F7' F8' DFIX 1.5 C81 C87 DANG 2.0 C87 c82 c87 c86 The following restraints were used to stabilize the positions of the hydrids close to positions which are assumed from isomorph CCDC-793501: SADI 0.01 Rh1 H2 Rh2 H2 Rh2 H3 Rh3 H3 Rh3 H4 Rh1 H4 SADI 0.01 Rh1 H5 Rh2 H6 Rh3 H7 SADI 0.01 Rh1 H1 Rh2 H1 Rh3 H1 ; _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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(3) _refine_ls_number_reflns 14063 _refine_ls_number_parameters 636 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.0430 _refine_ls_R_factor_gt 0.0369 _refine_ls_wR_factor_ref 0.1041 _refine_ls_wR_factor_gt 0.1017 _refine_ls_goodness_of_fit_ref 0.960 _refine_ls_restrained_S_all 0.976 _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 0.83901(3) -0.065163(17) 0.116784(12) 0.02120(9) Uani 1 1 d D . . Rh2 Rh 0.85040(3) 0.072440(17) 0.112130(12) 0.02180(9) Uani 1 1 d D . . Rh3 Rh 0.82500(3) 0.009714(18) 0.197078(12) 0.02103(8) Uani 1 1 d D . . P1 P 0.71100(12) 0.08578(7) 0.23639(5) 0.0273(3) Uani 1 1 d . . . P2 P 0.92475(11) -0.00121(7) 0.26328(4) 0.0269(3) Uani 1 1 d . . . P3 P 0.73508(13) -0.15702(7) 0.14067(5) 0.0265(3) Uani 1 1 d . . . P4 P 0.95216(13) -0.13687(7) 0.07838(5) 0.0283(3) Uani 1 1 d . . . P5 P 0.76433(13) 0.09326(7) 0.04150(5) 0.0264(3) Uani 1 1 d . . . P6 P 0.97215(13) 0.15512(7) 0.09440(5) 0.0290(3) Uani 1 1 d . . . H1 H1- 0.756(5) 0.0075(4) 0.1388(3) 0.013(6) Uiso 1 1 d D . . H2 H1- 0.918(4) 0.0002(3) 0.0919(17) 0.013(6) Uiso 1 1 d D . . H3 H1- 0.919(4) 0.062(3) 0.1660(9) 0.013(6) Uiso 1 1 d D . . H4 H1- 0.894(5) -0.060(2) 0.1733(9) 0.013(6) Uiso 1 1 d D . . H5 H1- 0.790(5) -0.080(3) 0.0733(15) 0.013(6) Uiso 1 1 d D . . H6 H1- 0.792(5) 0.128(2) 0.131(2) 0.013(6) Uiso 1 1 d D . . H7 H1- 0.763(5) -0.039(3) 0.222(2) 0.013(6) Uiso 1 1 d D . . C1 C 0.7240(7) 0.1735(3) 0.2228(2) 0.0444(16) Uani 1 1 d . . . H1A H 0.7916 0.1811 0.2027 0.053 Uiso 1 1 calc R . . H1B H 0.6534 0.1888 0.2070 0.053 Uiso 1 1 calc R . . C2 C 0.7397(7) 0.2105(3) 0.2682(2) 0.0534(18) Uani 1 1 d . . . H2A H 0.7820 0.2514 0.2632 0.064 Uiso 1 1 calc R . . H2B H 0.6635 0.2204 0.2819 0.064 Uiso 1 1 calc R . . C3 C 0.8098(7) 0.1654(3) 0.2993(3) 0.0574(19) Uani 1 1 d . . . H3A H 0.8049 0.1813 0.3309 0.069 Uiso 1 1 calc R . . H3B H 0.8923 0.1663 0.2901 0.069 Uiso 1 1 calc R . . C4 C 0.7648(6) 0.0951(3) 0.29729(18) 0.0343(12) Uani 1 1 d . . . H4A H 0.6958 0.0922 0.3177 0.041 Uiso 1 1 calc R . . C5 C 0.8510(5) 0.0418(3) 0.31192(18) 0.0347(12) Uani 1 1 d . . . H5A H 0.9126 0.0626 0.3308 0.042 Uiso 1 1 calc R . . C6 C 0.7965(6) -0.0147(3) 0.3403(2) 0.0431(14) Uani 1 1 d . . . H6A H 0.7778 0.0003 0.3713 0.052 Uiso 1 1 calc R . . H6B H 0.7243 -0.0301 0.3258 0.052 Uiso 1 1 calc R . . C7 C 0.8881(6) -0.0709(4) 0.3423(2) 0.0468(15) Uani 1 1 d . . . H7A H 0.8535 -0.1104 0.3555 0.056 Uiso 1 1 calc R . . H7B H 0.9560 -0.0581 0.3608 0.056 Uiso 1 1 calc R . . C8 C 0.9242(6) -0.0824(3) 0.29117(19) 0.0384(14) Uani 1 1 d . . . H8A H 0.8681 -0.1114 0.2760 0.046 Uiso 1 1 calc R . . H8B H 1.0021 -0.1023 0.2895 0.046 Uiso 1 1 calc R . . C9 C 0.5486(5) 0.0706(3) 0.2397(2) 0.0381(13) Uani 1 1 d . . . C10 C 0.5269(5) 0.0029(4) 0.2615(2) 0.0441(14) Uani 1 1 d . . . H10A H 0.4434 -0.0053 0.2632 0.066 Uiso 1 1 calc R . . H10B H 0.5601 0.0020 0.2921 0.066 Uiso 1 1 calc R . . H10C H 0.5638 -0.0305 0.2429 0.066 Uiso 1 1 calc R . . C11 C 0.5007(5) 0.0728(4) 0.1898(2) 0.0444(14) Uani 1 1 d . . . H11A H 0.4173 0.0640 0.1900 0.067 Uiso 1 1 calc R . . H11B H 0.5404 0.0401 0.1714 0.067 Uiso 1 1 calc R . . H11C H 0.5147 0.1156 0.1768 0.067 Uiso 1 1 calc R . . C12 C 0.4840(6) 0.1235(4) 0.2678(3) 0.0520(18) Uani 1 1 d . . . H12A H 0.4012 0.1132 0.2692 0.078 Uiso 1 1 calc R . . H12B H 0.4945 0.1656 0.2532 0.078 Uiso 1 1 calc R . . H12C H 0.5158 0.1249 0.2986 0.078 Uiso 1 1 calc R . . C13 C 1.0851(5) 0.0244(3) 0.2611(2) 0.0395(14) Uani 1 1 d . . . C14 C 1.0937(6) 0.0967(4) 0.2465(2) 0.0523(18) Uani 1 1 d . . . H14A H 1.1753 0.1096 0.2452 0.078 Uiso 1 1 calc R . . H14B H 1.0529 0.1237 0.2686 0.078 Uiso 1 1 calc R . . H14C H 1.0582 0.1022 0.2166 0.078 Uiso 1 1 calc R . . C15 C 1.1431(6) 0.0148(4) 0.3086(2) 0.0564(18) Uani 1 1 d . . . H15A H 1.2252 0.0266 0.3068 0.085 Uiso 1 1 calc R . . H15B H 1.1360 -0.0304 0.3178 0.085 Uiso 1 1 calc R . . H15C H 1.1044 0.0424 0.3309 0.085 Uiso 1 1 calc R . . C16 C 1.1459(5) -0.0189(4) 0.2250(2) 0.0513(17) Uani 1 1 d . . . H16A H 1.2284 -0.0080 0.2236 0.077 Uiso 1 1 calc R . . H16B H 1.1103 -0.0116 0.1953 0.077 Uiso 1 1 calc R . . H16C H 1.1371 -0.0644 0.2334 0.077 Uiso 1 1 calc R . . C21 C 0.7525(7) -0.1837(3) 0.2009(2) 0.0423(15) Uani 1 1 d . . . H21A H 0.8199 -0.1621 0.2151 0.051 Uiso 1 1 calc R . . H21B H 0.6822 -0.1733 0.2187 0.051 Uiso 1 1 calc R . . C22 C 0.7718(7) -0.2588(3) 0.1988(2) 0.0533(18) Uani 1 1 d . . . H22A H 0.8132 -0.2736 0.2263 0.064 Uiso 1 1 calc R . . H22B H 0.6963 -0.2813 0.1973 0.064 Uiso 1 1 calc R . . C23 C 0.8439(7) -0.2738(3) 0.1564(2) 0.0506(17) Uani 1 1 d . . . H23A H 0.8388 -0.3204 0.1493 0.061 Uiso 1 1 calc R . . H23B H 0.9262 -0.2630 0.1620 0.061 Uiso 1 1 calc R . . C24 C 0.7972(5) -0.2331(3) 0.1149(2) 0.0339(12) Uani 1 1 d . . . H24A H 0.7314 -0.2577 0.1012 0.041 Uiso 1 1 calc R . . C25 C 0.8871(6) -0.2211(3) 0.0771(2) 0.0355(13) Uani 1 1 d . . . H25A H 0.9517 -0.2527 0.0814 0.043 Uiso 1 1 calc R . . C26 C 0.8435(7) -0.2274(3) 0.0274(2) 0.0434(14) Uani 1 1 d . . . H26A H 0.8338 -0.2735 0.0195 0.052 Uiso 1 1 calc R . . H26B H 0.7676 -0.2057 0.0241 0.052 Uiso 1 1 calc R . . C27 C 0.9330(7) -0.1960(3) -0.0044(2) 0.0524(18) Uani 1 1 d . . . H27A H 0.9020 -0.1931 -0.0356 0.063 Uiso 1 1 calc R . . H27B H 1.0055 -0.2215 -0.0050 0.063 Uiso 1 1 calc R . . C28 C 0.9562(7) -0.1268(3) 0.0152(2) 0.0459(16) Uani 1 1 d . . . H28A H 0.8957 -0.0961 0.0051 0.055 Uiso 1 1 calc R . . H28B H 1.0328 -0.1105 0.0053 0.055 Uiso 1 1 calc R . . C29 C 0.5727(5) -0.1590(3) 0.1286(2) 0.0334(12) Uani 1 1 d . . . C30 C 0.5517(6) -0.1536(4) 0.0765(2) 0.0478(16) Uani 1 1 d . . . H30A H 0.4682 -0.1551 0.0703 0.072 Uiso 1 1 calc R . . H30B H 0.5900 -0.1897 0.0611 0.072 Uiso 1 1 calc R . . H30C H 0.5835 -0.1128 0.0653 0.072 Uiso 1 1 calc R . . C31 C 0.5160(6) -0.1000(4) 0.1532(3) 0.0538(18) Uani 1 1 d . . . H31A H 0.4322 -0.1003 0.1478 0.081 Uiso 1 1 calc R . . H31B H 0.5493 -0.0599 0.1414 0.081 Uiso 1 1 calc R . . H31C H 0.5310 -0.1030 0.1858 0.081 Uiso 1 1 calc R . . C32 C 0.5150(7) -0.2229(3) 0.1465(3) 0.0568(19) Uani 1 1 d . . . H32A H 0.4318 -0.2221 0.1398 0.085 Uiso 1 1 calc R . . H32B H 0.5266 -0.2262 0.1793 0.085 Uiso 1 1 calc R . . H32C H 0.5506 -0.2601 0.1315 0.085 Uiso 1 1 calc R . . C33 C 1.1085(6) -0.1425(3) 0.0976(2) 0.0423(15) Uani 1 1 d . . . C34 C 1.1118(6) -0.1649(4) 0.1485(3) 0.0547(18) Uani 1 1 d . . . H34A H 1.1925 -0.1678 0.1587 0.082 Uiso 1 1 calc R . . H34B H 1.0750 -0.2074 0.1513 0.082 Uiso 1 1 calc R . . H34C H 1.0700 -0.1336 0.1673 0.082 Uiso 1 1 calc R . . C35 C 1.1814(8) -0.1906(4) 0.0669(3) 0.066(2) Uani 1 1 d . . . H35A H 1.2612 -0.1927 0.0780 0.099 Uiso 1 1 calc R . . H35B H 1.1813 -0.1752 0.0355 0.099 Uiso 1 1 calc R . . H35C H 1.1466 -0.2337 0.0681 0.099 Uiso 1 1 calc R . . C36 C 1.1662(6) -0.0751(3) 0.0936(3) 0.0534(17) Uani 1 1 d . . . H36A H 1.2466 -0.0777 0.1042 0.080 Uiso 1 1 calc R . . H36B H 1.1235 -0.0440 0.1123 0.080 Uiso 1 1 calc R . . H36C H 1.1650 -0.0610 0.0620 0.080 Uiso 1 1 calc R . . C41 C 0.8035(6) 0.0432(3) -0.0093(2) 0.0401(14) Uani 1 1 d . . . H41A H 0.8764 0.0193 -0.0039 0.048 Uiso 1 1 calc R . . H41B H 0.7412 0.0118 -0.0162 0.048 Uiso 1 1 calc R . . C42 C 0.8186(7) 0.0917(3) -0.0493(2) 0.0508(17) Uani 1 1 d . . . H42A H 0.8669 0.0723 -0.0734 0.061 Uiso 1 1 calc R . . H42B H 0.7422 0.1030 -0.0623 0.061 Uiso 1 1 calc R . . C43 C 0.8784(6) 0.1528(3) -0.0301(2) 0.0447(15) Uani 1 1 d . . . H43A H 0.8701 0.1888 -0.0518 0.054 Uiso 1 1 calc R . . H43B H 0.9621 0.1443 -0.0257 0.054 Uiso 1 1 calc R . . C44 C 0.8225(6) 0.1718(3) 0.01602(18) 0.0344(12) Uani 1 1 d . . . H44A H 0.7548 0.2005 0.0095 0.041 Uiso 1 1 calc R . . C45 C 0.9057(5) 0.2087(3) 0.0494(2) 0.0331(12) Uani 1 1 d . . . H45A H 0.9703 0.2277 0.0311 0.040 Uiso 1 1 calc R . . C46 C 0.8501(7) 0.2634(3) 0.0771(2) 0.0478(15) Uani 1 1 d . . . H46A H 0.7776 0.2482 0.0915 0.057 Uiso 1 1 calc R . . H46B H 0.8315 0.3005 0.0572 0.057 Uiso 1 1 calc R . . C47 C 0.9400(7) 0.2836(3) 0.1139(3) 0.0556(18) Uani 1 1 d . . . H47A H 0.9027 0.3121 0.1366 0.067 Uiso 1 1 calc R . . H47B H 1.0047 0.3076 0.0997 0.067 Uiso 1 1 calc R . . C48 C 0.9872(7) 0.2208(3) 0.1375(2) 0.0465(16) Uani 1 1 d . . . H48A H 0.9412 0.2107 0.1650 0.056 Uiso 1 1 calc R . . H48B H 1.0693 0.2264 0.1464 0.056 Uiso 1 1 calc R . . C49 C 0.5996(5) 0.1009(3) 0.0413(2) 0.0375(13) Uani 1 1 d . . . C50 C 0.5641(6) 0.1566(4) 0.0751(3) 0.0503(17) Uani 1 1 d . . . H50A H 0.4795 0.1611 0.0754 0.075 Uiso 1 1 calc R . . H50B H 0.5993 0.1973 0.0652 0.075 Uiso 1 1 calc R . . H50C H 0.5913 0.1460 0.1057 0.075 Uiso 1 1 calc R . . C51 C 0.5494(6) 0.1168(4) -0.0065(3) 0.0546(18) Uani 1 1 d . . . H51A H 0.4648 0.1197 -0.0047 0.082 Uiso 1 1 calc R . . H51B H 0.5710 0.0826 -0.0278 0.082 Uiso 1 1 calc R . . H51C H 0.5809 0.1581 -0.0170 0.082 Uiso 1 1 calc R . . C52 C 0.5481(6) 0.0366(3) 0.0576(3) 0.0499(17) Uani 1 1 d . . . H52A H 0.4633 0.0393 0.0573 0.075 Uiso 1 1 calc R . . H52B H 0.5748 0.0276 0.0885 0.075 Uiso 1 1 calc R . . H52C H 0.5733 0.0018 0.0374 0.075 Uiso 1 1 calc R . . C53 C 1.1278(6) 0.1337(3) 0.0785(2) 0.0445(15) Uani 1 1 d . . . C54 C 1.1279(6) 0.0816(4) 0.0402(2) 0.058(2) Uani 1 1 d . . . H54A H 1.2080 0.0711 0.0320 0.087 Uiso 1 1 calc R . . H54B H 1.0873 0.0985 0.0136 0.087 Uiso 1 1 calc R . . H54C H 1.0886 0.0427 0.0510 0.087 Uiso 1 1 calc R . . C55 C 1.1850(6) 0.1046(3) 0.1216(3) 0.0534(17) Uani 1 1 d . . . H55A H 1.2653 0.0927 0.1148 0.080 Uiso 1 1 calc R . . H55B H 1.1419 0.0661 0.1310 0.080 Uiso 1 1 calc R . . H55C H 1.1837 0.1366 0.1460 0.080 Uiso 1 1 calc R . . C56 C 1.1923(7) 0.1945(4) 0.0625(4) 0.077(3) Uani 1 1 d . . . H56A H 1.2717 0.1830 0.0539 0.115 Uiso 1 1 calc R . . H56B H 1.1942 0.2263 0.0871 0.115 Uiso 1 1 calc R . . H56C H 1.1521 0.2130 0.0362 0.115 Uiso 1 1 calc R . . B1 B 0.8946(5) 0.1129(2) 0.43580(17) 0.074(3) Uani 1 1 d D . . F1 F 0.9686(7) 0.1305(4) 0.4005(2) 0.063(3) Uiso 0.591(16) 1 d PD A 1 F2 F 0.9150(9) 0.0497(3) 0.4487(4) 0.122(5) Uiso 0.591(16) 1 d PD A 1 F3 F 0.9100(10) 0.1553(5) 0.4718(2) 0.108(4) Uiso 0.591(16) 1 d PD A 1 F4 F 0.7803(5) 0.1189(4) 0.4197(4) 0.102(4) Uiso 0.591(16) 1 d PD A 1 F1' F 0.9160(15) 0.1439(5) 0.3951(2) 0.086(5) Uiso 0.409(16) 1 d PD A 2 F2' F 0.9124(9) 0.0464(2) 0.4308(5) 0.059(4) Uiso 0.409(16) 1 d PD A 2 F3' F 0.9744(15) 0.1360(6) 0.4680(4) 0.117(7) Uiso 0.409(16) 1 d PD A 2 F4' F 0.7831(9) 0.1245(7) 0.4510(7) 0.259(17) Uiso 0.409(16) 1 d PD A 2 B2 B 0.6375(6) 0.7848(3) 0.3235(2) 0.073(3) Uani 1 1 d D . . F5 F 0.6998(15) 0.7351(6) 0.3031(4) 0.148(7) Uiso 0.452(13) 1 d PD B 3 F6 F 0.6319(12) 0.8388(4) 0.2961(4) 0.105(5) Uiso 0.452(13) 1 d PD B 3 F7 F 0.6938(15) 0.8015(7) 0.3640(4) 0.157(8) Uiso 0.452(13) 1 d PD B 3 F8 F 0.5264(9) 0.7630(9) 0.3340(7) 0.40(3) Uiso 0.452(13) 1 d PD B 3 F5' F 0.7497(6) 0.7621(5) 0.3182(4) 0.108(5) Uiso 0.548(13) 1 d PD B 4 F6' F 0.5709(8) 0.7671(5) 0.2858(3) 0.105(5) Uiso 0.548(13) 1 d PD B 4 F7' F 0.6395(11) 0.8522(3) 0.3251(5) 0.144(6) Uiso 0.548(13) 1 d PD B 4 F8' F 0.5851(10) 0.7608(6) 0.3622(3) 0.128(6) Uiso 0.548(13) 1 d PD B 4 C85 C 1.2358(12) 0.0401(5) -0.0798(5) 0.109(8) Uiso 0.50 1 d PG . . C84 C 1.3156(9) -0.0059(7) -0.0626(5) 0.097(6) Uiso 0.50 1 d PG . . C83 C 1.2835(11) -0.0718(6) -0.0596(5) 0.095(6) Uiso 0.50 1 d PG . . C82 C 1.1716(12) -0.0918(5) -0.0737(5) 0.085(5) Uiso 0.50 1 d PGD . . C81 C 1.0917(9) -0.0458(6) -0.0908(5) 0.081(5) Uiso 0.50 1 d PGD . . C86 C 1.1239(11) 0.0202(5) -0.0939(5) 0.075(5) Uiso 0.50 1 d PGD . . C87 C 0.9919(12) -0.0723(8) -0.1002(6) 0.063(4) Uiso 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02159(19) 0.02030(16) 0.02171(17) -0.00051(14) 0.00076(15) 0.00158(15) Rh2 0.02170(19) 0.02181(16) 0.02188(18) 0.00364(14) -0.00141(15) -0.00151(15) Rh3 0.02118(16) 0.02281(17) 0.01911(15) -0.00044(14) 0.00027(14) 0.00035(15) P1 0.0302(7) 0.0266(7) 0.0253(6) -0.0035(5) 0.0040(5) 0.0027(5) P2 0.0298(6) 0.0309(7) 0.0201(5) 0.0004(6) -0.0037(5) -0.0011(6) P3 0.0323(7) 0.0215(6) 0.0257(7) 0.0000(5) 0.0021(6) -0.0029(6) P4 0.0318(7) 0.0259(7) 0.0272(7) -0.0027(5) 0.0047(6) 0.0068(6) P5 0.0308(7) 0.0246(6) 0.0239(6) 0.0031(5) -0.0062(5) 0.0016(5) P6 0.0301(7) 0.0292(7) 0.0277(7) 0.0074(5) -0.0015(6) -0.0082(6) C1 0.063(4) 0.031(3) 0.040(3) -0.004(3) 0.019(3) 0.005(3) C2 0.070(5) 0.035(3) 0.055(4) -0.010(3) 0.006(4) 0.002(3) C3 0.070(5) 0.041(3) 0.062(4) -0.015(3) -0.017(4) -0.002(3) C4 0.046(3) 0.034(3) 0.024(3) -0.005(2) -0.003(2) -0.002(2) C5 0.038(3) 0.037(3) 0.029(3) -0.007(2) 0.001(2) 0.000(3) C6 0.048(3) 0.051(4) 0.030(3) 0.005(3) 0.002(2) 0.008(3) C7 0.056(4) 0.055(4) 0.030(3) 0.009(3) -0.004(3) 0.003(3) C8 0.049(4) 0.037(3) 0.029(3) 0.004(2) 0.000(2) 0.002(3) C9 0.032(3) 0.046(3) 0.037(3) -0.006(3) 0.005(2) 0.008(3) C10 0.032(3) 0.057(4) 0.043(3) -0.005(3) 0.005(2) -0.006(3) C11 0.034(3) 0.056(4) 0.043(3) -0.002(3) -0.002(3) 0.011(3) C12 0.042(4) 0.060(4) 0.053(4) -0.013(3) 0.012(3) 0.019(3) C13 0.033(3) 0.052(4) 0.034(3) -0.006(3) -0.005(2) -0.006(3) C14 0.044(4) 0.065(5) 0.047(4) -0.004(3) -0.016(3) -0.021(3) C15 0.040(3) 0.088(5) 0.040(3) 0.008(3) -0.015(3) -0.006(4) C16 0.029(3) 0.076(5) 0.048(4) 0.003(3) -0.006(3) -0.002(3) C21 0.062(4) 0.033(3) 0.033(3) 0.006(2) 0.003(3) -0.004(3) C22 0.083(5) 0.031(3) 0.046(4) 0.016(3) 0.009(4) 0.001(3) C23 0.067(5) 0.031(3) 0.054(4) 0.012(3) 0.009(4) 0.017(3) C24 0.040(3) 0.026(2) 0.035(3) 0.000(2) -0.001(2) 0.000(2) C25 0.043(3) 0.029(3) 0.034(3) -0.004(2) 0.004(3) 0.006(2) C26 0.058(4) 0.038(3) 0.035(3) -0.010(2) -0.001(3) 0.001(3) C27 0.077(5) 0.046(4) 0.035(3) -0.011(3) 0.010(3) 0.011(4) C28 0.070(5) 0.036(3) 0.031(3) -0.001(2) 0.015(3) 0.006(3) C29 0.033(3) 0.026(3) 0.041(3) -0.003(2) 0.004(2) -0.005(2) C30 0.040(4) 0.050(4) 0.053(4) 0.001(3) -0.007(3) -0.008(3) C31 0.037(4) 0.052(4) 0.073(5) -0.018(4) 0.004(3) -0.001(3) C32 0.050(4) 0.039(4) 0.081(5) 0.005(4) 0.006(4) -0.018(3) C33 0.033(3) 0.037(3) 0.057(4) -0.001(3) 0.007(3) 0.011(3) C34 0.039(4) 0.053(4) 0.071(5) 0.007(4) -0.015(3) 0.012(3) C35 0.046(4) 0.062(4) 0.089(6) -0.018(4) 0.014(4) 0.026(4) C36 0.032(3) 0.046(3) 0.082(5) 0.001(3) 0.004(3) 0.000(3) C41 0.045(4) 0.038(3) 0.037(3) -0.004(2) -0.006(3) 0.004(3) C42 0.071(5) 0.057(4) 0.024(3) -0.003(3) -0.007(3) 0.008(4) C43 0.053(4) 0.051(4) 0.029(3) 0.011(3) 0.000(3) 0.001(3) C44 0.042(3) 0.029(3) 0.032(3) 0.010(2) -0.002(3) 0.002(3) C45 0.037(3) 0.028(3) 0.034(3) 0.009(2) 0.000(2) -0.004(2) C46 0.055(4) 0.031(3) 0.058(4) -0.005(3) -0.003(3) 0.000(3) C47 0.060(4) 0.036(3) 0.070(5) -0.011(3) 0.001(4) -0.007(3) C48 0.056(4) 0.043(4) 0.040(3) 0.004(3) 0.000(3) -0.023(3) C49 0.031(3) 0.039(3) 0.042(3) 0.009(3) -0.011(3) 0.002(3) C50 0.037(4) 0.058(4) 0.056(4) -0.003(4) -0.009(3) 0.014(3) C51 0.045(4) 0.056(4) 0.062(4) 0.015(4) -0.027(3) 0.002(3) C52 0.033(3) 0.050(4) 0.066(5) 0.015(3) -0.008(3) -0.007(3) C53 0.028(3) 0.055(4) 0.050(4) 0.021(3) 0.001(3) -0.002(3) C54 0.044(4) 0.085(5) 0.046(4) 0.023(4) 0.014(3) 0.022(4) C55 0.033(3) 0.057(4) 0.070(5) 0.019(3) -0.013(3) -0.005(3) C56 0.038(4) 0.078(6) 0.114(8) 0.048(5) 0.009(5) -0.013(4) B1 0.118(10) 0.054(5) 0.049(5) 0.003(4) -0.001(5) -0.015(6) B2 0.066(6) 0.097(8) 0.055(5) -0.007(5) 0.002(5) -0.017(6) _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 H5 1.41(4) . ? Rh1 H2 1.75(2) . ? Rh1 H4 1.75(2) . ? Rh1 H1 1.86(3) . ? Rh1 P4 2.2331(14) . ? Rh1 P3 2.3095(14) . ? Rh1 Rh3 2.7788(5) . ? Rh1 Rh2 2.7993(5) . ? Rh2 H6 1.41(4) . ? Rh2 H3 1.75(2) . ? Rh2 H2 1.75(2) . ? Rh2 H1 1.86(3) . ? Rh2 P6 2.2302(14) . ? Rh2 P5 2.3008(13) . ? Rh2 Rh3 2.7808(5) . ? Rh3 H7 1.41(4) . ? Rh3 H4 1.75(2) . ? Rh3 H3 1.75(2) . ? Rh3 H1 1.86(3) . ? Rh3 P2 2.2322(12) . ? Rh3 P1 2.3101(14) . ? P1 C1 1.830(6) . ? P1 C9 1.865(6) . ? P1 C4 1.872(5) . ? P2 C8 1.836(6) . ? P2 C5 1.853(5) . ? P2 C13 1.887(6) . ? P3 C21 1.834(6) . ? P3 C24 1.852(6) . ? P3 C29 1.869(6) . ? P4 C28 1.837(6) . ? P4 C33 1.856(7) . ? P4 C25 1.862(6) . ? P5 C41 1.840(6) . ? P5 C49 1.869(6) . ? P5 C44 1.875(5) . ? P6 C48 1.833(7) . ? P6 C45 1.854(6) . ? P6 C53 1.870(7) . ? C1 C2 1.523(9) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.507(10) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.515(9) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.516(8) . ? C4 H4A 0.9800 . ? C5 C6 1.541(8) . ? C5 H5A 0.9800 . ? C6 C7 1.540(9) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.552(8) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.532(10) . ? C9 C12 1.532(8) . ? C9 C11 1.542(8) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C16 1.528(9) . ? C13 C14 1.531(10) . ? C13 C15 1.534(8) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C21 C22 1.541(8) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.504(10) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.547(8) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.513(8) . ? C24 H24A 0.9800 . ? C25 C26 1.523(8) . ? C25 H25A 0.9800 . ? C26 C27 1.509(10) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.538(9) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.528(9) . ? C29 C31 1.532(9) . ? C29 C32 1.542(8) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C36 1.521(9) . ? C33 C34 1.543(10) . ? C33 C35 1.555(9) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C41 C42 1.527(9) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.517(10) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.524(8) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 C45 1.543(8) . ? C44 H44A 0.9800 . ? C45 C46 1.505(8) . ? C45 H45A 0.9800 . ? C46 C47 1.528(10) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.542(10) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C52 1.505(9) . ? C49 C51 1.528(9) . ? C49 C50 1.547(9) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C56 1.507(9) . ? C53 C55 1.522(9) . ? C53 C54 1.531(11) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? B1 F2 1.354(3) . ? B1 F1' 1.356(3) . ? B1 F4' 1.356(3) . ? B1 F3 1.362(3) . ? B1 F1 1.366(3) . ? B1 F2' 1.371(3) . ? B1 F3' 1.378(3) . ? B1 F4 1.379(3) . ? B2 F6 1.353(3) . ? B2 F8' 1.355(3) . ? B2 F5' 1.359(3) . ? B2 F8 1.365(3) . ? B2 F5 1.365(3) . ? B2 F7' 1.369(3) . ? B2 F6' 1.374(3) . ? B2 F7 1.376(3) . ? C85 C84 1.3900 . ? C85 C86 1.3900 . ? C84 C83 1.3900 . ? C83 C82 1.3900 . ? C82 C81 1.3900 . ? C81 C87 1.279(13) . ? C81 C86 1.3900 . ? 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 H5 Rh1 H2 90(3) . . ? H5 Rh1 H4 170(3) . . ? H2 Rh1 H4 99(3) . . ? H5 Rh1 H1 106(3) . . ? H2 Rh1 H1 78.1(14) . . ? H4 Rh1 H1 79.0(14) . . ? H5 Rh1 P4 69(3) . . ? H2 Rh1 P4 90.0(9) . . ? H4 Rh1 P4 107.5(10) . . ? H1 Rh1 P4 167.3(6) . . ? H5 Rh1 P3 84(3) . . ? H2 Rh1 P3 173.0(15) . . ? H4 Rh1 P3 87(2) . . ? H1 Rh1 P3 106.4(11) . . ? P4 Rh1 P3 85.06(5) . . ? H5 Rh1 Rh3 147(3) . . ? H2 Rh1 Rh3 87.6(14) . . ? H4 Rh1 Rh3 37.5(9) . . ? H1 Rh1 Rh3 41.5(11) . . ? P4 Rh1 Rh3 143.54(4) . . ? P3 Rh1 Rh3 99.37(4) . . ? H5 Rh1 Rh2 101(3) . . ? H2 Rh1 Rh2 36.9(9) . . ? H4 Rh1 Rh2 88.0(15) . . ? H1 Rh1 Rh2 41.2(11) . . ? P4 Rh1 Rh2 126.87(4) . . ? P3 Rh1 Rh2 147.49(4) . . ? Rh3 Rh1 Rh2 59.804(13) . . ? H6 Rh2 H3 88(3) . . ? H6 Rh2 H2 176(3) . . ? H3 Rh2 H2 90(3) . . ? H6 Rh2 H1 98(3) . . ? H3 Rh2 H1 78.5(15) . . ? H2 Rh2 H1 78.1(14) . . ? H6 Rh2 P6 77(3) . . ? H3 Rh2 P6 91.2(10) . . ? H2 Rh2 P6 106.6(10) . . ? H1 Rh2 P6 168.8(7) . . ? H6 Rh2 P5 90(3) . . ? H3 Rh2 P5 176.1(15) . . ? H2 Rh2 P5 92.3(18) . . ? H1 Rh2 P5 104.8(12) . . ? P6 Rh2 P5 85.35(5) . . ? H6 Rh2 Rh3 89(3) . . ? H3 Rh2 Rh3 37.5(9) . . ? H2 Rh2 Rh3 87.5(14) . . ? H1 Rh2 Rh3 41.5(11) . . ? P6 Rh2 Rh3 127.68(4) . . ? P5 Rh2 Rh3 145.48(4) . . ? H6 Rh2 Rh1 139(3) . . ? H3 Rh2 Rh1 81.9(17) . . ? H2 Rh2 Rh1 37.0(9) . . ? H1 Rh2 Rh1 41.2(11) . . ? P6 Rh2 Rh1 142.22(4) . . ? P5 Rh2 Rh1 101.92(4) . . ? Rh3 Rh2 Rh1 59.733(13) . . ? H7 Rh3 H4 81(3) . . ? H7 Rh3 H3 172(3) . . ? H4 Rh3 H3 91(3) . . ? H7 Rh3 H1 103(3) . . ? H4 Rh3 H1 79.2(14) . . ? H3 Rh3 H1 78.6(15) . . ? H7 Rh3 P2 75(3) . . ? H4 Rh3 P2 91.7(9) . . ? H3 Rh3 P2 101.2(9) . . ? H1 Rh3 P2 170.9(11) . . ? H7 Rh3 P1 87(3) . . ? H4 Rh3 P1 168(2) . . ? H3 Rh3 P1 101(2) . . ? H1 Rh3 P1 103.2(13) . . ? P2 Rh3 P1 85.78(5) . . ? H7 Rh3 Rh1 94(3) . . ? H4 Rh3 Rh1 37.6(9) . . ? H3 Rh3 Rh1 82.5(17) . . ? H1 Rh3 Rh1 41.7(11) . . ? P2 Rh3 Rh1 129.27(4) . . ? P1 Rh3 Rh1 143.92(4) . . ? H7 Rh3 Rh2 145(3) . . ? H4 Rh3 Rh2 88.6(15) . . ? H3 Rh3 Rh2 37.4(9) . . ? H1 Rh3 Rh2 41.7(11) . . ? P2 Rh3 Rh2 138.61(4) . . ? P1 Rh3 Rh2 100.72(4) . . ? Rh1 Rh3 Rh2 60.463(12) . . ? C1 P1 C9 104.6(3) . . ? C1 P1 C4 94.5(3) . . ? C9 P1 C4 106.8(3) . . ? C1 P1 Rh3 120.0(2) . . ? C9 P1 Rh3 117.7(2) . . ? C4 P1 Rh3 110.42(19) . . ? C8 P2 C5 95.1(3) . . ? C8 P2 C13 105.4(3) . . ? C5 P2 C13 109.1(3) . . ? C8 P2 Rh3 117.7(2) . . ? C5 P2 Rh3 112.11(19) . . ? C13 P2 Rh3 115.41(19) . . ? C21 P3 C24 95.4(3) . . ? C21 P3 C29 106.1(3) . . ? C24 P3 C29 106.2(3) . . ? C21 P3 Rh1 117.9(2) . . ? C24 P3 Rh1 111.11(19) . . ? C29 P3 Rh1 117.43(19) . . ? C28 P4 C33 106.3(3) . . ? C28 P4 C25 95.3(3) . . ? C33 P4 C25 109.0(3) . . ? C28 P4 Rh1 115.8(2) . . ? C33 P4 Rh1 116.0(2) . . ? C25 P4 Rh1 112.46(19) . . ? C41 P5 C49 106.5(3) . . ? C41 P5 C44 94.1(3) . . ? C49 P5 C44 106.2(3) . . ? C41 P5 Rh2 120.4(2) . . ? C49 P5 Rh2 116.0(2) . . ? C44 P5 Rh2 110.89(19) . . ? C48 P6 C45 95.0(3) . . ? C48 P6 C53 104.4(3) . . ? C45 P6 C53 110.2(3) . . ? C48 P6 Rh2 116.6(2) . . ? C45 P6 Rh2 110.66(19) . . ? C53 P6 Rh2 117.5(2) . . ? Rh3 H1 Rh1 97(2) . . ? Rh3 H1 Rh2 97(2) . . ? Rh1 H1 Rh2 98(2) . . ? Rh2 H2 Rh1 106.1(19) . . ? Rh2 H3 Rh3 105.1(18) . . ? Rh3 H4 Rh1 104.9(18) . . ? C2 C1 P1 107.6(5) . . ? C2 C1 H1A 110.2 . . ? P1 C1 H1A 110.2 . . ? C2 C1 H1B 110.2 . . ? P1 C1 H1B 110.2 . . ? H1A C1 H1B 108.5 . . ? C3 C2 C1 106.1(5) . . ? C3 C2 H2A 110.5 . . ? C1 C2 H2A 110.5 . . ? C3 C2 H2B 110.5 . . ? C1 C2 H2B 110.5 . . ? H2A C2 H2B 108.7 . . ? C2 C3 C4 111.8(6) . . ? C2 C3 H3A 109.2 . . ? C4 C3 H3A 109.2 . . ? C2 C3 H3B 109.2 . . ? C4 C3 H3B 109.2 . . ? H3A C3 H3B 107.9 . . ? C3 C4 C5 116.4(5) . . ? C3 C4 P1 103.9(4) . . ? C5 C4 P1 113.5(4) . . ? C3 C4 H4A 107.5 . . ? C5 C4 H4A 107.5 . . ? P1 C4 H4A 107.5 . . ? C4 C5 C6 115.1(5) . . ? C4 C5 P2 114.4(4) . . ? C6 C5 P2 103.5(4) . . ? C4 C5 H5A 107.8 . . ? C6 C5 H5A 107.8 . . ? P2 C5 H5A 107.8 . . ? C7 C6 C5 107.6(5) . . ? C7 C6 H6A 110.2 . . ? C5 C6 H6A 110.2 . . ? C7 C6 H6B 110.2 . . ? C5 C6 H6B 110.2 . . ? H6A C6 H6B 108.5 . . ? C6 C7 C8 104.7(5) . . ? C6 C7 H7A 110.8 . . ? C8 C7 H7A 110.8 . . ? C6 C7 H7B 110.8 . . ? C8 C7 H7B 110.8 . . ? H7A C7 H7B 108.9 . . ? C7 C8 P2 106.5(4) . . ? C7 C8 H8A 110.4 . . ? P2 C8 H8A 110.4 . . ? C7 C8 H8B 110.4 . . ? P2 C8 H8B 110.4 . . ? H8A C8 H8B 108.6 . . ? C10 C9 C12 109.6(5) . . ? C10 C9 C11 110.8(5) . . ? C12 C9 C11 108.0(5) . . ? C10 C9 P1 109.1(4) . . ? C12 C9 P1 112.4(5) . . ? C11 C9 P1 107.0(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C16 C13 C14 109.6(5) . . ? C16 C13 C15 110.3(5) . . ? C14 C13 C15 109.9(5) . . ? C16 C13 P2 107.3(4) . . ? C14 C13 P2 109.5(4) . . ? C15 C13 P2 110.2(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C21 P3 105.7(4) . . ? C22 C21 H21A 110.6 . . ? P3 C21 H21A 110.6 . . ? C22 C21 H21B 110.6 . . ? P3 C21 H21B 110.6 . . ? H21A C21 H21B 108.7 . . ? C23 C22 C21 108.0(5) . . ? C23 C22 H22A 110.1 . . ? C21 C22 H22A 110.1 . . ? C23 C22 H22B 110.1 . . ? C21 C22 H22B 110.1 . . ? H22A C22 H22B 108.4 . . ? C22 C23 C24 109.8(5) . . ? C22 C23 H23A 109.7 . . ? C24 C23 H23A 109.7 . . ? C22 C23 H23B 109.7 . . ? C24 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C25 C24 C23 114.6(5) . . ? C25 C24 P3 114.3(4) . . ? C23 C24 P3 105.3(4) . . ? C25 C24 H24A 107.4 . . ? C23 C24 H24A 107.4 . . ? P3 C24 H24A 107.4 . . ? C24 C25 C26 116.8(5) . . ? C24 C25 P4 113.5(4) . . ? C26 C25 P4 102.9(4) . . ? C24 C25 H25A 107.7 . . ? C26 C25 H25A 107.7 . . ? P4 C25 H25A 107.7 . . ? C27 C26 C25 108.8(6) . . ? C27 C26 H26A 109.9 . . ? C25 C26 H26A 109.9 . . ? C27 C26 H26B 109.9 . . ? C25 C26 H26B 109.9 . . ? H26A C26 H26B 108.3 . . ? C26 C27 C28 106.0(5) . . ? C26 C27 H27A 110.5 . . ? C28 C27 H27A 110.5 . . ? C26 C27 H27B 110.5 . . ? C28 C27 H27B 110.5 . . ? H27A C27 H27B 108.7 . . ? C27 C28 P4 105.1(4) . . ? C27 C28 H28A 110.7 . . ? P4 C28 H28A 110.7 . . ? C27 C28 H28B 110.7 . . ? P4 C28 H28B 110.7 . . ? H28A C28 H28B 108.8 . . ? C30 C29 C31 109.7(6) . . ? C30 C29 C32 109.0(6) . . ? C31 C29 C32 108.9(6) . . ? C30 C29 P3 109.6(4) . . ? C31 C29 P3 107.9(4) . . ? C32 C29 P3 111.7(5) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C36 C33 C34 109.0(6) . . ? C36 C33 C35 107.2(6) . . ? C34 C33 C35 110.3(6) . . ? C36 C33 P4 109.3(4) . . ? C34 C33 P4 109.0(5) . . ? C35 C33 P4 111.9(5) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C42 C41 P5 106.0(4) . . ? C42 C41 H41A 110.5 . . ? P5 C41 H41A 110.5 . . ? C42 C41 H41B 110.5 . . ? P5 C41 H41B 110.5 . . ? H41A C41 H41B 108.7 . . ? C43 C42 C41 107.5(5) . . ? C43 C42 H42A 110.2 . . ? C41 C42 H42A 110.2 . . ? C43 C42 H42B 110.2 . . ? C41 C42 H42B 110.2 . . ? H42A C42 H42B 108.5 . . ? C42 C43 C44 110.0(5) . . ? C42 C43 H43A 109.7 . . ? C44 C43 H43A 109.7 . . ? C42 C43 H43B 109.7 . . ? C44 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? C43 C44 C45 114.6(5) . . ? C43 C44 P5 105.9(4) . . ? C45 C44 P5 112.4(4) . . ? C43 C44 H44A 107.9 . . ? C45 C44 H44A 107.9 . . ? P5 C44 H44A 107.9 . . ? C46 C45 C44 115.8(5) . . ? C46 C45 P6 103.3(4) . . ? C44 C45 P6 113.6(4) . . ? C46 C45 H45A 107.9 . . ? C44 C45 H45A 107.9 . . ? P6 C45 H45A 107.9 . . ? C45 C46 C47 106.9(6) . . ? C45 C46 H46A 110.4 . . ? C47 C46 H46A 110.4 . . ? C45 C46 H46B 110.4 . . ? C47 C46 H46B 110.4 . . ? H46A C46 H46B 108.6 . . ? C46 C47 C48 108.4(5) . . ? C46 C47 H47A 110.0 . . ? C48 C47 H47A 110.0 . . ? C46 C47 H47B 110.0 . . ? C48 C47 H47B 110.0 . . ? H47A C47 H47B 108.4 . . ? C47 C48 P6 105.6(5) . . ? C47 C48 H48A 110.6 . . ? P6 C48 H48A 110.6 . . ? C47 C48 H48B 110.6 . . ? P6 C48 H48B 110.6 . . ? H48A C48 H48B 108.8 . . ? C52 C49 C51 108.8(5) . . ? C52 C49 C50 109.7(6) . . ? C51 C49 C50 108.7(5) . . ? C52 C49 P5 108.2(4) . . ? C51 C49 P5 112.9(5) . . ? C50 C49 P5 108.5(4) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C56 C53 C55 111.4(6) . . ? C56 C53 C54 110.0(6) . . ? C55 C53 C54 108.9(6) . . ? C56 C53 P6 109.9(5) . . ? C55 C53 P6 106.8(5) . . ? C54 C53 P6 109.8(5) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? F2 B1 F1' 130.4(6) . . ? F2 B1 F4' 103.5(7) . . ? F1' B1 F4' 111.4(4) . . ? F2 B1 F3 111.6(4) . . ? F1' B1 F3 110.3(6) . . ? F4' B1 F3 76.2(7) . . ? F2 B1 F1 110.4(4) . . ? F1' B1 F1 28.6(6) . . ? F4' B1 F1 139.9(7) . . ? F3 B1 F1 109.0(4) . . ? F2 B1 F2' 22.0(6) . . ? F1' B1 F2' 109.9(4) . . ? F4' B1 F2' 110.0(4) . . ? F3 B1 F2' 133.1(6) . . ? F1 B1 F2' 95.2(6) . . ? F2 B1 F3' 91.4(7) . . ? F1' B1 F3' 108.2(4) . . ? F4' B1 F3' 109.3(4) . . ? F3 B1 F3' 35.4(7) . . ? F1 B1 F3' 90.8(7) . . ? F2' B1 F3' 108.0(4) . . ? F2 B1 F4 109.7(4) . . ? F1' B1 F4 80.4(7) . . ? F4' B1 F4 38.9(8) . . ? F3 B1 F4 108.7(4) . . ? F1 B1 F4 107.4(4) . . ? F2' B1 F4 100.9(7) . . ? F3' B1 F4 144.1(7) . . ? F6 B2 F8' 139.0(7) . . ? F6 B2 F5' 104.5(8) . . ? F8' B2 F5' 112.3(4) . . ? F6 B2 F8 110.5(4) . . ? F8' B2 F8 45.5(8) . . ? F5' B2 F8 140.7(8) . . ? F6 B2 F5 111.6(4) . . ? F8' B2 F5 108.4(8) . . ? F5' B2 F5 38.6(7) . . ? F8 B2 F5 109.3(4) . . ? F6 B2 F7' 38.1(6) . . ? F8' B2 F7' 109.8(4) . . ? F5' B2 F7' 109.1(4) . . ? F8 B2 F7' 109.4(9) . . ? F5 B2 F7' 138.1(8) . . ? F6 B2 F6' 73.8(6) . . ? F8' B2 F6' 108.8(4) . . ? F5' B2 F6' 109.4(4) . . ? F8 B2 F6' 65.7(8) . . ? F5 B2 F6' 75.2(7) . . ? F7' B2 F6' 107.4(4) . . ? F6 B2 F7 108.8(4) . . ? F8' B2 F7 65.7(8) . . ? F5' B2 F7 75.4(7) . . ? F8 B2 F7 108.4(4) . . ? F5 B2 F7 108.2(4) . . ? F7' B2 F7 73.6(6) . . ? F6' B2 F7 174.1(8) . . ? C84 C85 C86 120.0 . . ? C83 C84 C85 120.0 . . ? C84 C83 C82 120.0 . . ? C83 C82 C81 120.0 . . ? C87 C81 C86 128.5(11) . . ? C87 C81 C82 111.4(11) . . ? C86 C81 C82 120.0 . . ? C81 C86 C85 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag H5 Rh1 Rh2 H6 106(5) . . . . ? H2 Rh1 Rh2 H6 -179(5) . . . . ? H4 Rh1 Rh2 H6 -71(4) . . . . ? H1 Rh1 Rh2 H6 5(4) . . . . ? P4 Rh1 Rh2 H6 179(4) . . . . ? P3 Rh1 Rh2 H6 11(4) . . . . ? Rh3 Rh1 Rh2 H6 -45(4) . . . . ? H5 Rh1 Rh2 H3 -176(3) . . . . ? H2 Rh1 Rh2 H3 -102(4) . . . . ? H4 Rh1 Rh2 H3 6(2) . . . . ? H1 Rh1 Rh2 H3 82(2) . . . . ? P4 Rh1 Rh2 H3 -104.3(16) . . . . ? P3 Rh1 Rh2 H3 88.1(16) . . . . ? Rh3 Rh1 Rh2 H3 32.3(16) . . . . ? H5 Rh1 Rh2 H2 -75(4) . . . . ? H4 Rh1 Rh2 H2 108(4) . . . . ? H1 Rh1 Rh2 H2 -177(4) . . . . ? P4 Rh1 Rh2 H2 -3(3) . . . . ? P3 Rh1 Rh2 H2 -170(3) . . . . ? Rh3 Rh1 Rh2 H2 134(3) . . . . ? H5 Rh1 Rh2 H1 102(3) . . . . ? H2 Rh1 Rh2 H1 177(4) . . . . ? H4 Rh1 Rh2 H1 -76(3) . . . . ? P4 Rh1 Rh2 H1 173.9(18) . . . . ? P3 Rh1 Rh2 H1 6.3(18) . . . . ? Rh3 Rh1 Rh2 H1 -49.5(18) . . . . ? H5 Rh1 Rh2 P6 -95(3) . . . . ? H2 Rh1 Rh2 P6 -20(3) . . . . ? H4 Rh1 Rh2 P6 87.6(18) . . . . ? H1 Rh1 Rh2 P6 163.2(18) . . . . ? P4 Rh1 Rh2 P6 -22.90(8) . . . . ? P3 Rh1 Rh2 P6 169.48(9) . . . . ? Rh3 Rh1 Rh2 P6 113.72(7) . . . . ? H5 Rh1 Rh2 P5 3(3) . . . . ? H2 Rh1 Rh2 P5 78(3) . . . . ? H4 Rh1 Rh2 P5 -174.5(18) . . . . ? H1 Rh1 Rh2 P5 -98.9(18) . . . . ? P4 Rh1 Rh2 P5 74.97(6) . . . . ? P3 Rh1 Rh2 P5 -92.65(8) . . . . ? Rh3 Rh1 Rh2 P5 -148.41(4) . . . . ? H5 Rh1 Rh2 Rh3 151(3) . . . . ? H2 Rh1 Rh2 Rh3 -134(3) . . . . ? H4 Rh1 Rh2 Rh3 -26.1(18) . . . . ? H1 Rh1 Rh2 Rh3 49.5(18) . . . . ? P4 Rh1 Rh2 Rh3 -136.61(5) . . . . ? P3 Rh1 Rh2 Rh3 55.77(7) . . . . ? H5 Rh1 Rh3 H7 95(5) . . . . ? H2 Rh1 Rh3 H7 -179(3) . . . . ? H4 Rh1 Rh3 H7 -71(4) . . . . ? H1 Rh1 Rh3 H7 106(3) . . . . ? P4 Rh1 Rh3 H7 -92(3) . . . . ? P3 Rh1 Rh3 H7 2(3) . . . . ? Rh2 Rh1 Rh3 H7 155(3) . . . . ? H5 Rh1 Rh3 H4 166(6) . . . . ? H2 Rh1 Rh3 H4 -108(4) . . . . ? H1 Rh1 Rh3 H4 177(4) . . . . ? P4 Rh1 Rh3 H4 -21(3) . . . . ? P3 Rh1 Rh3 H4 73(3) . . . . ? Rh2 Rh1 Rh3 H4 -134(3) . . . . ? H5 Rh1 Rh3 H3 -93(5) . . . . ? H2 Rh1 Rh3 H3 -7(2) . . . . ? H4 Rh1 Rh3 H3 102(4) . . . . ? H1 Rh1 Rh3 H3 -81(2) . . . . ? P4 Rh1 Rh3 H3 80.1(16) . . . . ? P3 Rh1 Rh3 H3 174.5(16) . . . . ? Rh2 Rh1 Rh3 H3 -32.2(16) . . . . ? H5 Rh1 Rh3 H1 -11(5) . . . . ? H2 Rh1 Rh3 H1 75(2) . . . . ? H4 Rh1 Rh3 H1 -177(4) . . . . ? P4 Rh1 Rh3 H1 161.4(19) . . . . ? P3 Rh1 Rh3 H1 -104.2(19) . . . . ? Rh2 Rh1 Rh3 H1 49.1(19) . . . . ? H5 Rh1 Rh3 P2 169(5) . . . . ? H2 Rh1 Rh3 P2 -104.9(16) . . . . ? H4 Rh1 Rh3 P2 3(3) . . . . ? H1 Rh1 Rh3 P2 -179.7(19) . . . . ? P4 Rh1 Rh3 P2 -18.21(9) . . . . ? P3 Rh1 Rh3 P2 76.18(6) . . . . ? Rh2 Rh1 Rh3 P2 -130.59(5) . . . . ? H5 Rh1 Rh3 P1 5(5) . . . . ? H2 Rh1 Rh3 P1 91.2(16) . . . . ? H4 Rh1 Rh3 P1 -161(3) . . . . ? H1 Rh1 Rh3 P1 16.4(19) . . . . ? P4 Rh1 Rh3 P1 177.88(9) . . . . ? P3 Rh1 Rh3 P1 -87.74(7) . . . . ? Rh2 Rh1 Rh3 P1 65.50(6) . . . . ? H5 Rh1 Rh3 Rh2 -61(5) . . . . ? H2 Rh1 Rh3 Rh2 25.7(16) . . . . ? H4 Rh1 Rh3 Rh2 134(3) . . . . ? H1 Rh1 Rh3 Rh2 -49.1(19) . . . . ? P4 Rh1 Rh3 Rh2 112.37(7) . . . . ? P3 Rh1 Rh3 Rh2 -153.24(4) . . . . ? H6 Rh2 Rh3 H7 106(5) . . . . ? H3 Rh2 Rh3 H7 -166(6) . . . . ? H2 Rh2 Rh3 H7 -72(5) . . . . ? H1 Rh2 Rh3 H7 2(5) . . . . ? P6 Rh2 Rh3 H7 178(5) . . . . ? P5 Rh2 Rh3 H7 18(5) . . . . ? Rh1 Rh2 Rh3 H7 -47(5) . . . . ? H6 Rh2 Rh3 H4 179(3) . . . . ? H3 Rh2 Rh3 H4 -93(4) . . . . ? H2 Rh2 Rh3 H4 0(2) . . . . ? H1 Rh2 Rh3 H4 75(3) . . . . ? P6 Rh2 Rh3 H4 -108.7(18) . . . . ? P5 Rh2 Rh3 H4 90.9(18) . . . . ? Rh1 Rh2 Rh3 H4 26.1(18) . . . . ? H6 Rh2 Rh3 H3 -88(4) . . . . ? H2 Rh2 Rh3 H3 94(4) . . . . ? H1 Rh2 Rh3 H3 169(4) . . . . ? P6 Rh2 Rh3 H3 -15(4) . . . . ? P5 Rh2 Rh3 H3 -176(4) . . . . ? Rh1 Rh2 Rh3 H3 120(4) . . . . ? H6 Rh2 Rh3 H1 103(3) . . . . ? H3 Rh2 Rh3 H1 -169(4) . . . . ? H2 Rh2 Rh3 H1 -75(2) . . . . ? P6 Rh2 Rh3 H1 176.0(19) . . . . ? P5 Rh2 Rh3 H1 15.7(19) . . . . ? Rh1 Rh2 Rh3 H1 -49.1(19) . . . . ? H6 Rh2 Rh3 P2 -90(3) . . . . ? H3 Rh2 Rh3 P2 -2(4) . . . . ? H2 Rh2 Rh3 P2 91.5(16) . . . . ? H1 Rh2 Rh3 P2 166.3(19) . . . . ? P6 Rh2 Rh3 P2 -17.65(8) . . . . ? P5 Rh2 Rh3 P2 -178.04(9) . . . . ? Rh1 Rh2 Rh3 P2 117.21(6) . . . . ? H6 Rh2 Rh3 P1 5(3) . . . . ? H3 Rh2 Rh3 P1 94(4) . . . . ? H2 Rh2 Rh3 P1 -172.7(16) . . . . ? H1 Rh2 Rh3 P1 -97.9(19) . . . . ? P6 Rh2 Rh3 P1 78.18(7) . . . . ? P5 Rh2 Rh3 P1 -82.21(8) . . . . ? Rh1 Rh2 Rh3 P1 -146.95(4) . . . . ? H6 Rh2 Rh3 Rh1 152(3) . . . . ? H3 Rh2 Rh3 Rh1 -120(4) . . . . ? H2 Rh2 Rh3 Rh1 -25.7(16) . . . . ? H1 Rh2 Rh3 Rh1 49.1(19) . . . . ? P6 Rh2 Rh3 Rh1 -134.87(6) . . . . ? P5 Rh2 Rh3 Rh1 64.74(7) . . . . ? H7 Rh3 P1 C1 -176(3) . . . . ? H4 Rh3 P1 C1 -173(5) . . . . ? H3 Rh3 P1 C1 8.1(10) . . . . ? H1 Rh3 P1 C1 -72.6(11) . . . . ? P2 Rh3 P1 C1 108.7(3) . . . . ? Rh1 Rh3 P1 C1 -83.7(3) . . . . ? Rh2 Rh3 P1 C1 -30.0(3) . . . . ? H7 Rh3 P1 C9 -47(3) . . . . ? H4 Rh3 P1 C9 -44(5) . . . . ? H3 Rh3 P1 C9 137.1(10) . . . . ? H1 Rh3 P1 C9 56.5(11) . . . . ? P2 Rh3 P1 C9 -122.2(2) . . . . ? Rh1 Rh3 P1 C9 45.3(2) . . . . ? Rh2 Rh3 P1 C9 99.0(2) . . . . ? H7 Rh3 P1 C4 76(3) . . . . ? H4 Rh3 P1 C4 79(5) . . . . ? H3 Rh3 P1 C4 -100.0(10) . . . . ? H1 Rh3 P1 C4 179.4(11) . . . . ? P2 Rh3 P1 C4 0.6(2) . . . . ? Rh1 Rh3 P1 C4 168.2(2) . . . . ? Rh2 Rh3 P1 C4 -138.1(2) . . . . ? H7 Rh3 P2 C8 30(3) . . . . ? H4 Rh3 P2 C8 -50(2) . . . . ? H3 Rh3 P2 C8 -142(2) . . . . ? H1 Rh3 P2 C8 -54(8) . . . . ? P1 Rh3 P2 C8 118.1(2) . . . . ? Rh1 Rh3 P2 C8 -52.4(2) . . . . ? Rh2 Rh3 P2 C8 -140.4(2) . . . . ? H7 Rh3 P2 C5 -79(3) . . . . ? H4 Rh3 P2 C5 -159(2) . . . . ? H3 Rh3 P2 C5 109(2) . . . . ? H1 Rh3 P2 C5 -163(8) . . . . ? P1 Rh3 P2 C5 9.4(2) . . . . ? Rh1 Rh3 P2 C5 -161.17(19) . . . . ? Rh2 Rh3 P2 C5 110.9(2) . . . . ? H7 Rh3 P2 C13 156(3) . . . . ? H4 Rh3 P2 C13 75(2) . . . . ? H3 Rh3 P2 C13 -16(2) . . . . ? H1 Rh3 P2 C13 72(8) . . . . ? P1 Rh3 P2 C13 -116.4(2) . . . . ? Rh1 Rh3 P2 C13 73.0(2) . . . . ? Rh2 Rh3 P2 C13 -14.9(2) . . . . ? H5 Rh1 P3 C21 176(3) . . . . ? H2 Rh1 P3 C21 152(12) . . . . ? H4 Rh1 P3 C21 -0.8(12) . . . . ? H1 Rh1 P3 C21 -78.5(12) . . . . ? P4 Rh1 P3 C21 107.1(3) . . . . ? Rh3 Rh1 P3 C21 -36.4(3) . . . . ? Rh2 Rh1 P3 C21 -82.8(3) . . . . ? H5 Rh1 P3 C24 68(3) . . . . ? H2 Rh1 P3 C24 44(12) . . . . ? H4 Rh1 P3 C24 -109.4(11) . . . . ? H1 Rh1 P3 C24 172.9(12) . . . . ? P4 Rh1 P3 C24 -1.5(2) . . . . ? Rh3 Rh1 P3 C24 -145.0(2) . . . . ? Rh2 Rh1 P3 C24 168.6(2) . . . . ? H5 Rh1 P3 C29 -55(3) . . . . ? H2 Rh1 P3 C29 -79(12) . . . . ? H4 Rh1 P3 C29 128.1(11) . . . . ? H1 Rh1 P3 C29 50.3(12) . . . . ? P4 Rh1 P3 C29 -124.1(2) . . . . ? Rh3 Rh1 P3 C29 92.4(2) . . . . ? Rh2 Rh1 P3 C29 46.0(2) . . . . ? H5 Rh1 P4 C28 34(3) . . . . ? H2 Rh1 P4 C28 -55.9(19) . . . . ? H4 Rh1 P4 C28 -155(2) . . . . ? H1 Rh1 P4 C28 -36(7) . . . . ? P3 Rh1 P4 C28 119.2(3) . . . . ? Rh3 Rh1 P4 C28 -141.7(3) . . . . ? Rh2 Rh1 P4 C28 -54.2(3) . . . . ? H5 Rh1 P4 C33 160(3) . . . . ? H2 Rh1 P4 C33 69.7(19) . . . . ? H4 Rh1 P4 C33 -30(2) . . . . ? H1 Rh1 P4 C33 90(7) . . . . ? P3 Rh1 P4 C33 -115.3(2) . . . . ? Rh3 Rh1 P4 C33 -16.2(3) . . . . ? Rh2 Rh1 P4 C33 71.3(2) . . . . ? H5 Rh1 P4 C25 -74(3) . . . . ? H2 Rh1 P4 C25 -164.0(19) . . . . ? H4 Rh1 P4 C25 97(2) . . . . ? H1 Rh1 P4 C25 -144(7) . . . . ? P3 Rh1 P4 C25 11.1(2) . . . . ? Rh3 Rh1 P4 C25 110.2(2) . . . . ? Rh2 Rh1 P4 C25 -162.3(2) . . . . ? H6 Rh2 P5 C41 175(3) . . . . ? H3 Rh2 P5 C41 125(27) . . . . ? H2 Rh2 P5 C41 -8.2(11) . . . . ? H1 Rh2 P5 C41 -86.5(11) . . . . ? P6 Rh2 P5 C41 98.3(3) . . . . ? Rh3 Rh2 P5 C41 -97.1(3) . . . . ? Rh1 Rh2 P5 C41 -44.2(3) . . . . ? H6 Rh2 P5 C49 -54(3) . . . . ? H3 Rh2 P5 C49 -104(27) . . . . ? H2 Rh2 P5 C49 122.5(11) . . . . ? H1 Rh2 P5 C49 44.2(11) . . . . ? P6 Rh2 P5 C49 -131.0(2) . . . . ? Rh3 Rh2 P5 C49 33.5(3) . . . . ? Rh1 Rh2 P5 C49 86.5(2) . . . . ? H6 Rh2 P5 C44 67(3) . . . . ? H3 Rh2 P5 C44 17(27) . . . . ? H2 Rh2 P5 C44 -116.3(11) . . . . ? H1 Rh2 P5 C44 165.4(11) . . . . ? P6 Rh2 P5 C44 -9.8(2) . . . . ? Rh3 Rh2 P5 C44 154.7(2) . . . . ? Rh1 Rh2 P5 C44 -152.3(2) . . . . ? H6 Rh2 P6 C48 37(3) . . . . ? H3 Rh2 P6 C48 -51(2) . . . . ? H2 Rh2 P6 C48 -141(2) . . . . ? H1 Rh2 P6 C48 -28(8) . . . . ? P5 Rh2 P6 C48 127.7(3) . . . . ? Rh3 Rh2 P6 C48 -41.3(3) . . . . ? Rh1 Rh2 P6 C48 -128.8(3) . . . . ? H6 Rh2 P6 C45 -70(3) . . . . ? H3 Rh2 P6 C45 -158(2) . . . . ? H2 Rh2 P6 C45 112(2) . . . . ? H1 Rh2 P6 C45 -135(8) . . . . ? P5 Rh2 P6 C45 20.7(2) . . . . ? Rh3 Rh2 P6 C45 -148.3(2) . . . . ? Rh1 Rh2 P6 C45 124.1(2) . . . . ? H6 Rh2 P6 C53 162(3) . . . . ? H3 Rh2 P6 C53 75(2) . . . . ? H2 Rh2 P6 C53 -16(2) . . . . ? H1 Rh2 P6 C53 97(8) . . . . ? P5 Rh2 P6 C53 -107.1(3) . . . . ? Rh3 Rh2 P6 C53 83.9(3) . . . . ? Rh1 Rh2 P6 C53 -3.6(3) . . . . ? H7 Rh3 H1 Rh1 -80(3) . . . . ? H4 Rh3 H1 Rh1 -2(2) . . . . ? H3 Rh3 H1 Rh1 91(3) . . . . ? P2 Rh3 H1 Rh1 2(9) . . . . ? P1 Rh3 H1 Rh1 -170.1(11) . . . . ? Rh2 Rh3 H1 Rh1 98(3) . . . . ? H7 Rh3 H1 Rh2 -179(3) . . . . ? H4 Rh3 H1 Rh2 -100(3) . . . . ? H3 Rh3 H1 Rh2 -7(2) . . . . ? P2 Rh3 H1 Rh2 -97(6) . . . . ? P1 Rh3 H1 Rh2 91.4(16) . . . . ? Rh1 Rh3 H1 Rh2 -98(3) . . . . ? H5 Rh1 H1 Rh3 174(3) . . . . ? H2 Rh1 H1 Rh3 -100(3) . . . . ? H4 Rh1 H1 Rh3 2(2) . . . . ? P4 Rh1 H1 Rh3 -121(5) . . . . ? P3 Rh1 H1 Rh3 85.7(17) . . . . ? Rh2 Rh1 H1 Rh3 -98(3) . . . . ? H5 Rh1 H1 Rh2 -89(3) . . . . ? H2 Rh1 H1 Rh2 -2(2) . . . . ? H4 Rh1 H1 Rh2 100(3) . . . . ? P4 Rh1 H1 Rh2 -23(8) . . . . ? P3 Rh1 H1 Rh2 -176.5(11) . . . . ? Rh3 Rh1 H1 Rh2 98(3) . . . . ? H6 Rh2 H1 Rh3 -79(3) . . . . ? H3 Rh2 H1 Rh3 7(2) . . . . ? H2 Rh2 H1 Rh3 100(3) . . . . ? P6 Rh2 H1 Rh3 -16(9) . . . . ? P5 Rh2 H1 Rh3 -170.9(11) . . . . ? Rh1 Rh2 H1 Rh3 98(3) . . . . ? H6 Rh2 H1 Rh1 -177(3) . . . . ? H3 Rh2 H1 Rh1 -91(3) . . . . ? H2 Rh2 H1 Rh1 2(2) . . . . ? P6 Rh2 H1 Rh1 -114(6) . . . . ? P5 Rh2 H1 Rh1 91.3(17) . . . . ? Rh3 Rh2 H1 Rh1 -98(3) . . . . ? H6 Rh2 H2 Rh1 12(47) . . . . ? H3 Rh2 H2 Rh1 76(3) . . . . ? H1 Rh2 H2 Rh1 -2(2) . . . . ? P6 Rh2 H2 Rh1 167(2) . . . . ? P5 Rh2 H2 Rh1 -107(3) . . . . ? Rh3 Rh2 H2 Rh1 39(2) . . . . ? H5 Rh1 H2 Rh2 109(4) . . . . ? H4 Rh1 H2 Rh2 -74(3) . . . . ? H1 Rh1 H2 Rh2 2(2) . . . . ? P4 Rh1 H2 Rh2 178(3) . . . . ? P3 Rh1 H2 Rh2 133(10) . . . . ? Rh3 Rh1 H2 Rh2 -39(2) . . . . ? H6 Rh2 H3 Rh3 91(4) . . . . ? H2 Rh2 H3 Rh3 -85(3) . . . . ? H1 Rh2 H3 Rh3 -8(3) . . . . ? P6 Rh2 H3 Rh3 168(3) . . . . ? P5 Rh2 H3 Rh3 141(24) . . . . ? Rh1 Rh2 H3 Rh3 -49(3) . . . . ? H7 Rh3 H3 Rh2 113(19) . . . . ? H4 Rh3 H3 Rh2 86(3) . . . . ? H1 Rh3 H3 Rh2 8(3) . . . . ? P2 Rh3 H3 Rh2 178(2) . . . . ? P1 Rh3 H3 Rh2 -94(3) . . . . ? Rh1 Rh3 H3 Rh2 50(3) . . . . ? H7 Rh3 H4 Rh1 107(4) . . . . ? H3 Rh3 H4 Rh1 -76(3) . . . . ? H1 Rh3 H4 Rh1 2(3) . . . . ? P2 Rh3 H4 Rh1 -178(3) . . . . ? P1 Rh3 H4 Rh1 105(4) . . . . ? Rh2 Rh3 H4 Rh1 -39(3) . . . . ? H5 Rh1 H4 Rh3 -126(17) . . . . ? H2 Rh1 H4 Rh3 74(3) . . . . ? H1 Rh1 H4 Rh3 -2(3) . . . . ? P4 Rh1 H4 Rh3 167(2) . . . . ? P3 Rh1 H4 Rh3 -109(3) . . . . ? Rh2 Rh1 H4 Rh3 39(3) . . . . ? C9 P1 C1 C2 94.7(5) . . . . ? C4 P1 C1 C2 -13.9(5) . . . . ? Rh3 P1 C1 C2 -130.6(4) . . . . ? P1 C1 C2 C3 33.9(7) . . . . ? C1 C2 C3 C4 -44.3(8) . . . . ? C2 C3 C4 C5 158.2(6) . . . . ? C2 C3 C4 P1 32.6(7) . . . . ? C1 P1 C4 C3 -9.8(5) . . . . ? C9 P1 C4 C3 -116.5(5) . . . . ? Rh3 P1 C4 C3 114.5(4) . . . . ? C1 P1 C4 C5 -137.3(5) . . . . ? C9 P1 C4 C5 116.1(5) . . . . ? Rh3 P1 C4 C5 -13.0(5) . . . . ? C3 C4 C5 C6 140.6(6) . . . . ? P1 C4 C5 C6 -98.8(5) . . . . ? C3 C4 C5 P2 -99.7(6) . . . . ? P1 C4 C5 P2 20.9(6) . . . . ? C8 P2 C5 C4 -143.0(4) . . . . ? C13 P2 C5 C4 108.7(5) . . . . ? Rh3 P2 C5 C4 -20.4(5) . . . . ? C8 P2 C5 C6 -17.1(4) . . . . ? C13 P2 C5 C6 -125.3(4) . . . . ? Rh3 P2 C5 C6 105.5(4) . . . . ? C4 C5 C6 C7 167.2(5) . . . . ? P2 C5 C6 C7 41.6(5) . . . . ? C5 C6 C7 C8 -51.2(6) . . . . ? C6 C7 C8 P2 36.0(6) . . . . ? C5 P2 C8 C7 -11.0(5) . . . . ? C13 P2 C8 C7 100.5(5) . . . . ? Rh3 P2 C8 C7 -129.2(4) . . . . ? C1 P1 C9 C10 -167.4(4) . . . . ? C4 P1 C9 C10 -68.0(4) . . . . ? Rh3 P1 C9 C10 56.7(4) . . . . ? C1 P1 C9 C12 -45.7(5) . . . . ? C4 P1 C9 C12 53.7(5) . . . . ? Rh3 P1 C9 C12 178.4(4) . . . . ? C1 P1 C9 C11 72.7(5) . . . . ? C4 P1 C9 C11 172.0(4) . . . . ? Rh3 P1 C9 C11 -63.3(5) . . . . ? C8 P2 C13 C16 71.4(5) . . . . ? C5 P2 C13 C16 172.5(4) . . . . ? Rh3 P2 C13 C16 -60.2(5) . . . . ? C8 P2 C13 C14 -169.8(4) . . . . ? C5 P2 C13 C14 -68.6(5) . . . . ? Rh3 P2 C13 C14 58.7(5) . . . . ? C8 P2 C13 C15 -48.7(5) . . . . ? C5 P2 C13 C15 52.4(5) . . . . ? Rh3 P2 C13 C15 179.7(4) . . . . ? C24 P3 C21 C22 -16.4(5) . . . . ? C29 P3 C21 C22 92.3(5) . . . . ? Rh1 P3 C21 C22 -133.7(4) . . . . ? P3 C21 C22 C23 36.1(7) . . . . ? C21 C22 C23 C24 -43.4(8) . . . . ? C22 C23 C24 C25 155.8(6) . . . . ? C22 C23 C24 P3 29.4(7) . . . . ? C21 P3 C24 C25 -133.4(5) . . . . ? C29 P3 C24 C25 118.1(4) . . . . ? Rh1 P3 C24 C25 -10.7(5) . . . . ? C21 P3 C24 C23 -6.8(5) . . . . ? C29 P3 C24 C23 -115.3(5) . . . . ? Rh1 P3 C24 C23 115.9(4) . . . . ? C23 C24 C25 C26 138.4(6) . . . . ? P3 C24 C25 C26 -100.0(5) . . . . ? C23 C24 C25 P4 -102.0(5) . . . . ? P3 C24 C25 P4 19.6(6) . . . . ? C28 P4 C25 C24 -141.7(5) . . . . ? C33 P4 C25 C24 109.1(5) . . . . ? Rh1 P4 C25 C24 -20.9(5) . . . . ? C28 P4 C25 C26 -14.5(5) . . . . ? C33 P4 C25 C26 -123.7(4) . . . . ? Rh1 P4 C25 C26 106.3(4) . . . . ? C24 C25 C26 C27 164.4(5) . . . . ? P4 C25 C26 C27 39.3(6) . . . . ? C25 C26 C27 C28 -51.3(7) . . . . ? C26 C27 C28 P4 37.0(7) . . . . ? C33 P4 C28 C27 98.9(5) . . . . ? C25 P4 C28 C27 -12.7(5) . . . . ? Rh1 P4 C28 C27 -130.8(4) . . . . ? C21 P3 C29 C30 -166.5(4) . . . . ? C24 P3 C29 C30 -65.8(5) . . . . ? Rh1 P3 C29 C30 59.3(5) . . . . ? C21 P3 C29 C31 74.1(5) . . . . ? C24 P3 C29 C31 174.8(4) . . . . ? Rh1 P3 C29 C31 -60.2(5) . . . . ? C21 P3 C29 C32 -45.6(5) . . . . ? C24 P3 C29 C32 55.2(5) . . . . ? Rh1 P3 C29 C32 -179.8(4) . . . . ? C28 P4 C33 C36 72.2(5) . . . . ? C25 P4 C33 C36 173.8(5) . . . . ? Rh1 P4 C33 C36 -58.1(5) . . . . ? C28 P4 C33 C34 -168.7(5) . . . . ? C25 P4 C33 C34 -67.1(5) . . . . ? Rh1 P4 C33 C34 61.0(5) . . . . ? C28 P4 C33 C35 -46.4(6) . . . . ? C25 P4 C33 C35 55.3(6) . . . . ? Rh1 P4 C33 C35 -176.7(4) . . . . ? C49 P5 C41 C42 88.7(5) . . . . ? C44 P5 C41 C42 -19.5(5) . . . . ? Rh2 P5 C41 C42 -136.6(4) . . . . ? P5 C41 C42 C43 38.4(7) . . . . ? C41 C42 C43 C44 -43.8(7) . . . . ? C42 C43 C44 C45 152.1(5) . . . . ? C42 C43 C44 P5 27.6(6) . . . . ? C41 P5 C44 C43 -4.2(5) . . . . ? C49 P5 C44 C43 -112.7(4) . . . . ? Rh2 P5 C44 C43 120.5(4) . . . . ? C41 P5 C44 C45 -130.1(5) . . . . ? C49 P5 C44 C45 121.5(4) . . . . ? Rh2 P5 C44 C45 -5.4(5) . . . . ? C43 C44 C45 C46 141.7(5) . . . . ? P5 C44 C45 C46 -97.3(5) . . . . ? C43 C44 C45 P6 -98.9(5) . . . . ? P5 C44 C45 P6 22.0(6) . . . . ? C48 P6 C45 C46 -25.0(5) . . . . ? C53 P6 C45 C46 -132.4(4) . . . . ? Rh2 P6 C45 C46 95.9(4) . . . . ? C48 P6 C45 C44 -151.3(5) . . . . ? C53 P6 C45 C44 101.3(5) . . . . ? Rh2 P6 C45 C44 -30.4(5) . . . . ? C44 C45 C46 C47 169.2(5) . . . . ? P6 C45 C46 C47 44.3(6) . . . . ? C45 C46 C47 C48 -47.7(7) . . . . ? C46 C47 C48 P6 26.8(7) . . . . ? C45 P6 C48 C47 -0.8(5) . . . . ? C53 P6 C48 C47 111.5(5) . . . . ? Rh2 P6 C48 C47 -117.0(4) . . . . ? C41 P5 C49 C52 75.7(5) . . . . ? C44 P5 C49 C52 175.1(4) . . . . ? Rh2 P5 C49 C52 -61.2(5) . . . . ? C41 P5 C49 C51 -44.8(5) . . . . ? C44 P5 C49 C51 54.5(5) . . . . ? Rh2 P5 C49 C51 178.2(4) . . . . ? C41 P5 C49 C50 -165.3(4) . . . . ? C44 P5 C49 C50 -66.0(5) . . . . ? Rh2 P5 C49 C50 57.7(5) . . . . ? C48 P6 C53 C56 -55.4(6) . . . . ? C45 P6 C53 C56 45.5(6) . . . . ? Rh2 P6 C53 C56 173.5(5) . . . . ? C48 P6 C53 C55 65.5(5) . . . . ? C45 P6 C53 C55 166.5(4) . . . . ? Rh2 P6 C53 C55 -65.5(5) . . . . ? C48 P6 C53 C54 -176.6(4) . . . . ? C45 P6 C53 C54 -75.7(5) . . . . ? Rh2 P6 C53 C54 52.3(5) . . . . ? C86 C85 C84 C83 0.0 . . . . ? C85 C84 C83 C82 0.0 . . . . ? C84 C83 C82 C81 0.0 . . . . ? C83 C82 C81 C87 -177.1(14) . . . . ? C83 C82 C81 C86 0.0 . . . . ? C87 C81 C86 C85 176.6(17) . . . . ? C82 C81 C86 C85 0.0 . . . . ? C84 C85 C86 C81 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.73 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.647 _refine_diff_density_min -0.558 _refine_diff_density_rms 0.129 # Attachment '- final ccdc793504.CIF' #====================================================================== data_ks1068_BISP_Hydridcluster_(fehlgeordnet) _database_code_depnum_ccdc_archive 'CCDC 793504' #TrackingRef '- final ccdc793504.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C37.50 H95 B2 F8 O0.50 P6 Rh3' _chemical_formula_weight 1222.31 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.215(2) _cell_length_b 12.336(3) _cell_length_c 21.365(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.37(3) _cell_angle_gamma 90.00 _cell_volume 2907.5(10) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 35166 _cell_measurement_theta_min 1.85 _cell_measurement_theta_max 25.40 _exptl_crystal_description 'part of rod' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1262 _exptl_absorpt_coefficient_mu 1.057 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_ambient_temperature 200 _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 135 mm ; _diffrn_reflns_number 33342 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0828 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 25.11 _reflns_number_total 10001 _reflns_number_gt 7296 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The following restraints were used to get the correct geometries for the disordered atoms: SADI 0.01 C17 C18 C17 C19 C18 C19 DFIX 1.52 C16' C17' C16' C18' C16' C19' DFIX 1.52 C16 C17 C16 C18 C16 C19 DFIX 1.52 C4 C5 C4' C5' C4 C6 C4' C6' C4 C7 C4' C7' DFIX 1.80 0.01 C16 P3 C16' P3 DFIX 1.80 0.01 C13 P3 C14 P4 C13' P3 C14' P4 DFIX 1.54 0.01 C13 C14 C13 C14' SADI 0.01 B1 F1 B1 F2 B1 F3 B1 F4 B1 F4' SADI 0.01 B2 F5 B2 F6 B2 F7 B2 F8 B2 F8' ; _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^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(4) _refine_ls_number_reflns 10001 _refine_ls_number_parameters 524 _refine_ls_number_restraints 44 _refine_ls_R_factor_all 0.0646 _refine_ls_R_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.1054 _refine_ls_wR_factor_gt 0.1014 _refine_ls_goodness_of_fit_ref 0.903 _refine_ls_restrained_S_all 0.905 _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 0.08807(6) 0.08518(5) 0.82984(3) 0.03651(18) Uani 0.89 1 d P A 1 Rh2 Rh 0.08428(6) 0.27368(5) 0.75903(3) 0.03658(18) Uani 0.89 1 d P A 1 Rh3 Rh 0.09332(6) 0.07298(6) 0.69986(3) 0.03454(17) Uani 0.89 1 d P A 1 P1 P -0.0109(2) -0.07335(19) 0.84724(10) 0.0440(6) Uani 0.89 1 d P A 1 P2 P 0.2052(2) 0.0476(2) 0.92365(10) 0.0477(6) Uani 0.89 1 d P A 1 P3 P -0.0209(2) 0.3816(2) 0.81764(12) 0.0525(7) Uani 0.89 1 d PD A 1 P4 P 0.1881(2) 0.42407(19) 0.74626(12) 0.0496(6) Uani 0.89 1 d PD A 1 P5 P -0.0003(2) 0.1160(2) 0.59673(10) 0.0454(6) Uani 0.89 1 d P A 1 P6 P 0.2120(2) -0.0340(2) 0.65474(10) 0.0430(6) Uani 0.89 1 d P A 1 C1 C 0.0127(9) -0.0873(9) 0.9339(4) 0.060(3) Uani 0.89 1 d P A 1 H1A H -0.0323 -0.0320 0.9520 0.072 Uiso 0.89 1 calc PR A 1 H1B H -0.0149 -0.1578 0.9454 0.072 Uiso 0.89 1 calc PR A 1 C2 C 0.1519(9) -0.0744(9) 0.9595(4) 0.062(3) Uani 0.89 1 d P A 1 H2A H 0.1951 -0.1376 0.9483 0.074 Uiso 0.89 1 calc PR A 1 H2B H 0.1669 -0.0676 1.0055 0.074 Uiso 0.89 1 calc PR A 1 C3 C 0.0551(9) -0.1931(7) 0.8173(5) 0.056(2) Uani 0.89 1 d P A 1 H3A H 0.0104 -0.2562 0.8257 0.083 Uiso 0.89 1 calc PR A 1 H3B H 0.1380 -0.2002 0.8381 0.083 Uiso 0.89 1 calc PR A 1 H3C H 0.0516 -0.1860 0.7722 0.083 Uiso 0.89 1 calc PR A 1 C4 C -0.182(2) -0.0991(15) 0.8157(9) 0.045(8) Uiso 0.47(3) 1 d PD A 3 C5 C -0.2154(18) -0.0646(19) 0.7467(7) 0.047(5) Uiso 0.47(3) 1 d PD A 3 H5A H -0.1688 -0.1055 0.7214 0.071 Uiso 0.47(3) 1 calc PR A 3 H5B H -0.1987 0.0113 0.7431 0.071 Uiso 0.47(3) 1 calc PR A 3 H5C H -0.3002 -0.0776 0.7319 0.071 Uiso 0.47(3) 1 calc PR A 3 C6 C -0.2109(16) -0.2175(14) 0.8260(10) 0.054(6) Uiso 0.47(3) 1 d PD A 3 H6A H -0.1699 -0.2625 0.7999 0.081 Uiso 0.47(3) 1 calc PR A 3 H6B H -0.2968 -0.2286 0.8146 0.081 Uiso 0.47(3) 1 calc PR A 3 H6C H -0.1844 -0.2361 0.8699 0.081 Uiso 0.47(3) 1 calc PR A 3 C7 C -0.245(2) -0.039(2) 0.8625(12) 0.082(8) Uiso 0.47(3) 1 d PD A 3 H7A H -0.2127 -0.0625 0.9050 0.123 Uiso 0.47(3) 1 calc PR A 3 H7B H -0.3301 -0.0530 0.8529 0.123 Uiso 0.47(3) 1 calc PR A 3 H7C H -0.2309 0.0378 0.8592 0.123 Uiso 0.47(3) 1 calc PR A 3 C4' C -0.169(3) -0.0889(17) 0.8270(11) 0.055(10) Uiso 0.42(3) 1 d PD A 4 C5' C -0.201(2) -0.111(3) 0.7555(11) 0.062(7) Uiso 0.42(3) 1 d PD A 4 H5'1 H -0.1807 -0.0491 0.7325 0.093 Uiso 0.42(3) 1 calc PR A 4 H5'2 H -0.2863 -0.1255 0.7441 0.093 Uiso 0.42(3) 1 calc PR A 4 H5'3 H -0.1563 -0.1730 0.7451 0.093 Uiso 0.42(3) 1 calc PR A 4 C6' C -0.217(2) -0.1872(18) 0.8621(13) 0.067(8) Uiso 0.42(3) 1 d PD A 4 H6'1 H -0.1789 -0.2528 0.8519 0.100 Uiso 0.42(3) 1 calc PR A 4 H6'2 H -0.3034 -0.1933 0.8485 0.100 Uiso 0.42(3) 1 calc PR A 4 H6'3 H -0.1994 -0.1754 0.9072 0.100 Uiso 0.42(3) 1 calc PR A 4 C7' C -0.244(2) 0.005(2) 0.8437(12) 0.057(7) Uiso 0.42(3) 1 d PD A 4 H7'1 H -0.2316 0.0672 0.8185 0.086 Uiso 0.42(3) 1 calc PR A 4 H7'2 H -0.2204 0.0225 0.8880 0.086 Uiso 0.42(3) 1 calc PR A 4 H7'3 H -0.3284 -0.0145 0.8351 0.086 Uiso 0.42(3) 1 calc PR A 4 C8 C 0.2021(9) 0.1529(9) 0.9827(4) 0.068(3) Uani 0.89 1 d P A 1 H8A H 0.2536 0.1324 1.0219 0.103 Uiso 0.89 1 calc PR A 1 H8B H 0.1206 0.1621 0.9899 0.103 Uiso 0.89 1 calc PR A 1 H8C H 0.2305 0.2198 0.9677 0.103 Uiso 0.89 1 calc PR A 1 C9 C 0.3676(9) 0.0206(9) 0.9260(5) 0.060(3) Uani 0.89 1 d P A 1 C10 C 0.3788(9) -0.0727(9) 0.8810(5) 0.071(3) Uani 0.89 1 d P A 1 H10A H 0.4629 -0.0878 0.8815 0.106 Uiso 0.89 1 calc PR A 1 H10B H 0.3403 -0.0532 0.8386 0.106 Uiso 0.89 1 calc PR A 1 H10C H 0.3403 -0.1359 0.8943 0.106 Uiso 0.89 1 calc PR A 1 C11 C 0.4320(11) -0.0148(12) 0.9929(5) 0.093(4) Uani 0.89 1 d P A 1 H11A H 0.5158 -0.0293 0.9921 0.139 Uiso 0.89 1 calc PR A 1 H11B H 0.3942 -0.0792 1.0054 0.139 Uiso 0.89 1 calc PR A 1 H11C H 0.4261 0.0421 1.0229 0.139 Uiso 0.89 1 calc PR A 1 C12 C 0.4288(9) 0.1200(9) 0.9038(5) 0.073(3) Uani 0.89 1 d P A 1 H12A H 0.5129 0.1046 0.9043 0.109 Uiso 0.89 1 calc PR A 1 H12B H 0.4220 0.1798 0.9316 0.109 Uiso 0.89 1 calc PR A 1 H12C H 0.3903 0.1384 0.8612 0.109 Uiso 0.89 1 calc PR A 1 C13 C 0.0400(19) 0.5148(9) 0.8226(9) 0.040(6) Uiso 0.43(3) 1 d PD A 3 H13A H -0.0241 0.5668 0.8246 0.048 Uiso 0.43(3) 1 calc PR A 3 H13B H 0.1001 0.5218 0.8612 0.048 Uiso 0.43(3) 1 calc PR A 3 C14 C 0.100(2) 0.5399(11) 0.7640(11) 0.041(7) Uiso 0.43(3) 1 d PD A 3 H14A H 0.1517 0.6029 0.7727 0.050 Uiso 0.43(3) 1 calc PR A 3 H14B H 0.0372 0.5561 0.7275 0.050 Uiso 0.43(3) 1 calc PR A 3 C13' C -0.004(2) 0.5184(9) 0.7887(12) 0.057(7) Uiso 0.46(3) 1 d PD A 4 H13C H -0.0602 0.5284 0.7490 0.068 Uiso 0.46(3) 1 calc PR A 4 H13D H -0.0251 0.5698 0.8192 0.068 Uiso 0.46(3) 1 calc PR A 4 C14' C 0.127(3) 0.5439(10) 0.7775(15) 0.095(14) Uiso 0.46(3) 1 d PD A 4 H14C H 0.1779 0.5651 0.8172 0.113 Uiso 0.46(3) 1 calc PR A 4 H14D H 0.1249 0.6033 0.7476 0.113 Uiso 0.46(3) 1 calc PR A 4 C15 C 0.0123(12) 0.3692(11) 0.9047(5) 0.104(5) Uani 0.89 1 d P A 1 H15A H -0.0375 0.4190 0.9231 0.156 Uiso 0.89 1 calc PR A 1 H15B H 0.0962 0.3856 0.9200 0.156 Uiso 0.89 1 calc PR A 1 H15C H -0.0045 0.2965 0.9167 0.156 Uiso 0.89 1 calc PR A 1 C16 C -0.1825(10) 0.362(2) 0.8087(13) 0.131(18) Uiso 0.42(3) 1 d PD A 3 C17 C -0.244(3) 0.368(3) 0.7405(12) 0.108(12) Uiso 0.42(3) 1 d PD A 3 H17A H -0.1987 0.3265 0.7148 0.163 Uiso 0.42(3) 1 calc PR A 3 H17B H -0.2473 0.4424 0.7268 0.163 Uiso 0.42(3) 1 calc PR A 3 H17C H -0.3244 0.3397 0.7363 0.163 Uiso 0.42(3) 1 calc PR A 3 C18 C -0.216(4) 0.246(2) 0.8317(19) 0.130(14) Uiso 0.42(3) 1 d PD A 3 H18A H -0.1843 0.1914 0.8073 0.196 Uiso 0.42(3) 1 calc PR A 3 H18B H -0.3027 0.2391 0.8259 0.196 Uiso 0.42(3) 1 calc PR A 3 H18C H -0.1820 0.2372 0.8759 0.196 Uiso 0.42(3) 1 calc PR A 3 C19 C -0.246(3) 0.439(2) 0.8473(11) 0.059(7) Uiso 0.42(3) 1 d PD A 3 H19A H -0.2029 0.4409 0.8904 0.088 Uiso 0.42(3) 1 calc PR A 3 H19B H -0.3274 0.4144 0.8467 0.088 Uiso 0.42(3) 1 calc PR A 3 H19C H -0.2476 0.5103 0.8292 0.088 Uiso 0.42(3) 1 calc PR A 3 C16' C -0.1866(7) 0.3853(12) 0.7993(6) 0.022(4) Uiso 0.47(3) 1 d PD A 4 C17' C -0.216(2) 0.425(2) 0.7328(7) 0.063(7) Uiso 0.47(3) 1 d PD A 4 H17D H -0.1833 0.3755 0.7054 0.095 Uiso 0.47(3) 1 calc PR A 4 H17E H -0.1805 0.4953 0.7301 0.095 Uiso 0.47(3) 1 calc PR A 4 H17F H -0.3020 0.4295 0.7197 0.095 Uiso 0.47(3) 1 calc PR A 4 C18' C -0.2357(17) 0.2682(13) 0.7959(10) 0.055(6) Uiso 0.47(3) 1 d PD A 4 H18D H -0.2192 0.2362 0.8375 0.083 Uiso 0.47(3) 1 calc PR A 4 H18E H -0.1968 0.2264 0.7674 0.083 Uiso 0.47(3) 1 calc PR A 4 H18F H -0.3216 0.2690 0.7806 0.083 Uiso 0.47(3) 1 calc PR A 4 C19' C -0.242(3) 0.474(2) 0.8343(14) 0.092(9) Uiso 0.47(3) 1 d PD A 4 H19D H -0.2280 0.4589 0.8791 0.138 Uiso 0.47(3) 1 calc PR A 4 H19E H -0.3281 0.4778 0.8187 0.138 Uiso 0.47(3) 1 calc PR A 4 H19F H -0.2061 0.5428 0.8272 0.138 Uiso 0.47(3) 1 calc PR A 4 C20 C 0.2033(10) 0.4555(9) 0.6653(5) 0.077(3) Uani 0.89 1 d P A 1 H20A H 0.2488 0.5213 0.6648 0.115 Uiso 0.89 1 calc PR A 1 H20B H 0.1244 0.4645 0.6397 0.115 Uiso 0.89 1 calc PR A 1 H20C H 0.2449 0.3973 0.6485 0.115 Uiso 0.89 1 calc PR A 1 C21 C 0.3451(10) 0.4341(8) 0.7899(7) 0.077(3) Uani 0.89 1 d P A 1 C22 C 0.4044(11) 0.5423(10) 0.7795(9) 0.124(6) Uani 0.89 1 d P A 1 H22A H 0.4853 0.5437 0.8037 0.186 Uiso 0.89 1 calc PR A 1 H22B H 0.3581 0.6002 0.7933 0.186 Uiso 0.89 1 calc PR A 1 H22C H 0.4072 0.5510 0.7352 0.186 Uiso 0.89 1 calc PR A 1 C23 C 0.4188(11) 0.3395(10) 0.7659(7) 0.096(5) Uani 0.89 1 d P A 1 H23A H 0.5010 0.3414 0.7883 0.144 Uiso 0.89 1 calc PR A 1 H23B H 0.4178 0.3479 0.7211 0.144 Uiso 0.89 1 calc PR A 1 H23C H 0.3827 0.2713 0.7735 0.144 Uiso 0.89 1 calc PR A 1 C24 C 0.3440(11) 0.4058(10) 0.8614(6) 0.095(4) Uani 0.89 1 d P A 1 H24A H 0.4249 0.4101 0.8853 0.142 Uiso 0.89 1 calc PR A 1 H24B H 0.3133 0.3337 0.8642 0.142 Uiso 0.89 1 calc PR A 1 H24C H 0.2930 0.4563 0.8784 0.142 Uiso 0.89 1 calc PR A 1 C25 C 0.0732(9) 0.0355(7) 0.5431(4) 0.051(2) Uani 0.89 1 d P A 1 H25A H 0.0120 0.0110 0.5080 0.061 Uiso 0.89 1 calc PR A 1 H25B H 0.1291 0.0817 0.5256 0.061 Uiso 0.89 1 calc PR A 1 C26 C 0.1426(9) -0.0631(8) 0.5739(4) 0.052(2) Uani 0.89 1 d P A 1 H26A H 0.2047 -0.0833 0.5498 0.062 Uiso 0.89 1 calc PR A 1 H26B H 0.0874 -0.1238 0.5732 0.062 Uiso 0.89 1 calc PR A 1 C27 C 0.0142(11) 0.2549(9) 0.5677(4) 0.075(3) Uani 0.89 1 d P A 1 H27A H -0.0290 0.2609 0.5248 0.112 Uiso 0.89 1 calc PR A 1 H27B H 0.0982 0.2714 0.5690 0.112 Uiso 0.89 1 calc PR A 1 H27C H -0.0192 0.3050 0.5944 0.112 Uiso 0.89 1 calc PR A 1 C28 C -0.1659(8) 0.0860(10) 0.5745(4) 0.064(3) Uani 0.89 1 d P A 1 C29 C -0.2304(10) 0.1462(10) 0.6217(6) 0.080(3) Uani 0.89 1 d P A 1 H29A H -0.3158 0.1314 0.6119 0.120 Uiso 0.89 1 calc PR A 1 H29B H -0.2171 0.2227 0.6186 0.120 Uiso 0.89 1 calc PR A 1 H29C H -0.1987 0.1222 0.6642 0.120 Uiso 0.89 1 calc PR A 1 C30 C -0.2131(10) 0.1264(10) 0.5049(6) 0.091(4) Uani 0.89 1 d P A 1 H30A H -0.2979 0.1104 0.4930 0.137 Uiso 0.89 1 calc PR A 1 H30B H -0.1693 0.0903 0.4762 0.137 Uiso 0.89 1 calc PR A 1 H30C H -0.2008 0.2032 0.5027 0.137 Uiso 0.89 1 calc PR A 1 C31 C -0.1848(10) -0.0338(9) 0.5785(5) 0.076(3) Uani 0.89 1 d P A 1 H31A H -0.2698 -0.0498 0.5673 0.114 Uiso 0.89 1 calc PR A 1 H31B H -0.1549 -0.0582 0.6211 0.114 Uiso 0.89 1 calc PR A 1 H31C H -0.1420 -0.0703 0.5496 0.114 Uiso 0.89 1 calc PR A 1 C32 C 0.2374(9) -0.1676(7) 0.6888(4) 0.060(3) Uani 0.89 1 d P A 1 H32A H 0.2899 -0.2075 0.6663 0.090 Uiso 0.89 1 calc PR A 1 H32B H 0.1614 -0.2049 0.6854 0.090 Uiso 0.89 1 calc PR A 1 H32C H 0.2745 -0.1616 0.7328 0.090 Uiso 0.89 1 calc PR A 1 C33 C 0.3668(9) 0.0181(9) 0.6542(4) 0.061(3) Uani 0.89 1 d P A 1 C34 C 0.4446(11) -0.0607(11) 0.6244(5) 0.088(4) Uani 0.89 1 d P A 1 H34A H 0.5230 -0.0293 0.6248 0.132 Uiso 0.89 1 calc PR A 1 H34B H 0.4065 -0.0754 0.5813 0.132 Uiso 0.89 1 calc PR A 1 H34C H 0.4533 -0.1270 0.6483 0.132 Uiso 0.89 1 calc PR A 1 C35 C 0.4316(8) 0.0396(10) 0.7220(5) 0.066(3) Uani 0.89 1 d P A 1 H35A H 0.5111 0.0678 0.7213 0.099 Uiso 0.89 1 calc PR A 1 H35B H 0.4383 -0.0268 0.7459 0.099 Uiso 0.89 1 calc PR A 1 H35C H 0.3863 0.0915 0.7417 0.099 Uiso 0.89 1 calc PR A 1 C36 C 0.3549(3) 0.1215(4) 0.61723(15) 0.080(4) Uani 0.89 1 d P A 1 H36A H 0.4340 0.1504 0.6163 0.120 Uiso 0.89 1 calc PR A 1 H36B H 0.3091 0.1728 0.6370 0.120 Uiso 0.89 1 calc PR A 1 H36C H 0.3139 0.1077 0.5745 0.120 Uiso 0.89 1 calc PR A 1 Rh11 Rh 0.0906(3) 0.1629(4) 0.83107(15) 0.0450(15) Uani 0.11 1 d PR A 2 Rh12 Rh 0.0865(3) 0.3512(4) 0.76027(15) 0.0505(15) Uani 0.11 1 d PR A 2 Rh13 Rh 0.0958(3) 0.1505(4) 0.70112(15) 0.0407(13) Uani 0.11 1 d PR A 2 P11 P -0.0084(3) 0.0040(4) 0.84834(15) 0.076(2) Uiso 0.11 1 d PR A 2 P12 P 0.2075(3) 0.1243(4) 0.92490(15) 0.076(2) Uiso 0.11 1 d PR A 2 P13 P -0.0182(3) 0.4594(4) 0.81863(15) 0.076(2) Uiso 0.11 1 d PR A 2 P14 P 0.1903(3) 0.5020(4) 0.74736(15) 0.076(2) Uiso 0.11 1 d PR A 2 P15 P 0.0016(3) 0.1936(4) 0.59802(15) 0.076(2) Uiso 0.11 1 d PR A 2 P16 P 0.2144(3) 0.0431(4) 0.65604(15) 0.076(2) Uiso 0.11 1 d PR A 2 C51 C 0.0134(3) -0.0068(4) 0.93678(15) 0.076(2) Uiso 0.11 1 d PR A 2 C52 C 0.1575(3) 0.0013(4) 0.96107(15) 0.076(2) Uiso 0.11 1 d PR A 2 C53 C 0.0572(3) -0.1156(4) 0.81844(15) 0.076(2) Uiso 0.11 1 d PR A 2 C54 C -0.1724(3) -0.0174(4) 0.82139(15) 0.076(2) Uiso 0.11 1 d PR A 2 C55 C -0.2080(3) -0.0045(4) 0.75005(15) 0.076(2) Uiso 0.11 1 d PR A 2 C56 C -0.2108(3) -0.1296(4) 0.84382(15) 0.076(2) Uiso 0.11 1 d PR A 2 C57 C -0.2388(3) 0.0628(4) 0.85582(15) 0.076(2) Uiso 0.11 1 d PR A 2 C58 C 0.2063(3) 0.2331(4) 0.98577(15) 0.076(2) Uiso 0.11 1 d PR A 2 C59 C 0.3718(3) 0.0975(4) 0.92642(15) 0.076(2) Uiso 0.11 1 d PR A 2 C60 C 0.3827(3) 0.0019(4) 0.88023(15) 0.076(2) Uiso 0.11 1 d PR A 2 C61 C 0.4349(3) 0.0662(4) 0.99468(15) 0.076(2) Uiso 0.11 1 d PR A 2 C62 C 0.4342(3) 0.2028(4) 0.90732(15) 0.076(2) Uiso 0.11 1 d PR A 2 C63 C 0.0172(3) 0.5872(4) 0.80947(15) 0.076(2) Uiso 0.11 1 d PR A 2 C64 C 0.1121(3) 0.6200(4) 0.77354(15) 0.076(2) Uiso 0.11 1 d PR A 2 C65 C 0.0114(3) 0.4450(4) 0.90762(15) 0.076(2) Uiso 0.11 1 d PR A 2 C66 C -0.1886(3) 0.4584(4) 0.79973(15) 0.076(2) Uiso 0.11 1 d PR A 2 C67 C -0.2220(3) 0.4860(4) 0.73632(15) 0.076(2) Uiso 0.11 1 d PR A 2 C68 C -0.2263(3) 0.3321(4) 0.81502(15) 0.076(2) Uiso 0.11 1 d PR A 2 C69 C -0.2400(3) 0.5429(4) 0.84318(15) 0.076(2) Uiso 0.11 1 d PR A 2 C70 C 0.2065(3) 0.5370(4) 0.66382(15) 0.076(2) Uiso 0.11 1 d PR A 2 C71 C 0.3462(3) 0.5104(4) 0.79344(15) 0.076(2) Uiso 0.11 1 d PR A 2 C72 C 0.4019(3) 0.6201(4) 0.77823(15) 0.076(2) Uiso 0.11 1 d PR A 2 C73 C 0.4232(3) 0.4164(4) 0.76713(15) 0.076(2) Uiso 0.11 1 d PR A 2 C74 C 0.3449(3) 0.4842(4) 0.86292(15) 0.076(2) Uiso 0.11 1 d PR A 2 C75 C 0.0766(3) 0.1131(4) 0.54217(15) 0.076(2) Uiso 0.11 1 d PR A 2 C76 C 0.1425(3) 0.0113(4) 0.57373(15) 0.076(2) Uiso 0.11 1 d PR A 2 C77 C 0.0178(3) 0.3342(4) 0.56937(15) 0.076(2) Uiso 0.11 1 d PR A 2 C78 C -0.1650(3) 0.1602(4) 0.57614(15) 0.076(2) Uiso 0.11 1 d PR A 2 C79 C -0.2260(3) 0.2263(4) 0.62438(15) 0.076(2) Uiso 0.11 1 d PR A 2 C80 C -0.2100(3) 0.2053(4) 0.50628(15) 0.076(2) Uiso 0.11 1 d PR A 2 C81 C -0.1842(3) 0.0433(4) 0.58053(15) 0.076(2) Uiso 0.11 1 d PR A 2 C82 C 0.2352(3) -0.0929(4) 0.68932(15) 0.076(2) Uiso 0.11 1 d PR A 2 C83 C 0.3680(3) 0.0998(4) 0.65446(15) 0.076(2) Uiso 0.11 1 d PR A 2 C84 C 0.4506(3) 0.0182(4) 0.62578(15) 0.076(2) Uiso 0.11 1 d PR A 2 C85 C 0.4375(3) 0.1164(4) 0.72572(15) 0.076(2) Uiso 0.11 1 d PR A 2 C86 C 0.3549(3) 0.2065(4) 0.61722(15) 0.076(2) Uiso 0.11 1 d PR A 2 B1 B 0.2050(8) 0.6322(6) 0.9811(3) 0.075(4) Uani 1 1 d D . . F1 F 0.2376(7) 0.5270(5) 0.9943(3) 0.102(2) Uani 1 1 d D B . F2 F 0.2435(6) 0.6674(6) 0.9271(3) 0.109(2) Uani 1 1 d D B . F3 F 0.0811(7) 0.6425(7) 0.9720(5) 0.150(3) Uani 1 1 d D B . B2 B 0.0918(8) 0.1615(6) 0.3868(3) 0.078(4) Uani 1 1 d D . . F5 F 0.1005(6) 0.0510(5) 0.3859(3) 0.100(2) Uani 1 1 d D C . F6 F 0.1741(8) 0.2022(7) 0.4362(3) 0.143(3) Uani 1 1 d D C . F7 F -0.0183(9) 0.1858(8) 0.4041(4) 0.160(4) Uani 1 1 d D C . C41 C 0.3150(12) 0.9474(10) 0.4513(6) 0.030(3) Uiso 0.50 1 d P . . C42 C 0.436(2) 0.981(2) 0.4376(12) 0.096(7) Uiso 0.50 1 d P . . C43 C 0.511(2) 0.890(2) 0.4494(11) 0.093(7) Uiso 0.50 1 d P . . O1 O 0.4373(19) 1.053(2) 0.4062(10) 0.152(8) Uiso 0.50 1 d P . . F4 F 0.281(2) 0.6981(11) 1.0231(9) 0.121(7) Uiso 0.55(4) 1 d PD B 5 F4' F 0.225(2) 0.6914(11) 1.0365(5) 0.079(7) Uiso 0.45(4) 1 d PD B 6 F8 F 0.138(2) 0.1970(15) 0.3348(6) 0.102(7) Uiso 0.49(3) 1 d PD C 7 F8' F 0.0730(19) 0.2236(10) 0.3329(5) 0.090(6) Uiso 0.51(3) 1 d PD C 8 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 0.0401(4) 0.0393(4) 0.0300(3) 0.0004(4) 0.0059(3) 0.0008(4) Rh2 0.0376(4) 0.0370(4) 0.0362(3) -0.0058(4) 0.0095(3) -0.0017(4) Rh3 0.0369(4) 0.0380(4) 0.0288(3) -0.0016(3) 0.0061(3) 0.0016(4) P1 0.0549(15) 0.0394(12) 0.0383(12) 0.0078(10) 0.0100(11) 0.0021(12) P2 0.0480(13) 0.0646(17) 0.0294(10) 0.0043(10) 0.0040(10) -0.0008(12) P3 0.0475(15) 0.0519(15) 0.0623(15) -0.0176(13) 0.0214(13) 0.0000(13) P4 0.0479(15) 0.0412(13) 0.0637(15) -0.0071(12) 0.0207(12) -0.0039(12) P5 0.0497(14) 0.0536(14) 0.0312(10) 0.0049(10) 0.0026(10) 0.0000(12) P6 0.0436(14) 0.0537(14) 0.0324(11) -0.0012(10) 0.0085(10) 0.0019(12) C1 0.068(7) 0.071(7) 0.043(5) 0.026(5) 0.010(5) 0.001(6) C2 0.066(7) 0.070(7) 0.046(5) 0.023(5) 0.000(5) -0.006(6) C3 0.059(6) 0.027(5) 0.077(6) 0.009(4) 0.004(5) 0.014(4) C8 0.063(7) 0.090(8) 0.049(5) 0.000(5) 0.002(5) -0.011(6) C9 0.038(5) 0.075(7) 0.061(6) 0.022(5) -0.004(5) 0.013(5) C10 0.050(6) 0.083(8) 0.079(7) 0.015(7) 0.011(6) 0.012(6) C11 0.067(8) 0.138(12) 0.066(7) 0.028(8) -0.011(6) 0.014(8) C12 0.045(6) 0.096(9) 0.072(6) 0.018(6) -0.004(5) -0.007(6) C15 0.097(9) 0.134(12) 0.071(7) -0.057(8) -0.017(7) 0.076(9) C20 0.078(8) 0.069(7) 0.090(8) 0.006(6) 0.033(7) -0.011(6) C21 0.048(6) 0.047(6) 0.132(11) -0.013(7) 0.009(7) -0.002(5) C22 0.066(8) 0.073(9) 0.225(18) -0.031(10) 0.007(10) -0.016(7) C23 0.056(7) 0.089(9) 0.152(12) -0.028(9) 0.044(8) -0.019(7) C24 0.076(8) 0.090(9) 0.099(9) -0.052(8) -0.037(7) 0.008(8) C25 0.067(6) 0.056(6) 0.026(4) -0.006(4) 0.002(4) -0.009(5) C26 0.064(6) 0.054(6) 0.036(4) -0.008(4) 0.006(4) 0.008(5) C27 0.118(9) 0.073(7) 0.029(4) 0.008(5) 0.000(5) -0.033(7) C28 0.052(5) 0.079(7) 0.054(5) -0.008(6) -0.009(4) 0.005(7) C29 0.050(7) 0.086(8) 0.099(9) 0.010(7) 0.000(6) -0.009(6) C30 0.062(7) 0.105(10) 0.089(8) 0.027(7) -0.035(6) -0.002(7) C31 0.061(7) 0.080(8) 0.080(8) -0.002(7) -0.009(6) -0.029(6) C32 0.067(7) 0.059(6) 0.055(6) -0.009(5) 0.018(5) 0.014(5) C33 0.051(6) 0.089(8) 0.046(5) -0.002(5) 0.022(5) -0.006(6) C34 0.082(8) 0.111(10) 0.084(8) -0.018(7) 0.047(7) 0.011(8) C35 0.038(5) 0.096(9) 0.065(6) -0.006(6) 0.008(5) 0.003(5) C36 0.058(7) 0.113(10) 0.074(7) -0.005(7) 0.027(6) -0.024(7) Rh11 0.029(3) 0.069(4) 0.039(3) 0.009(3) 0.010(2) -0.003(4) Rh12 0.032(3) 0.052(4) 0.071(4) -0.016(4) 0.020(3) 0.004(4) Rh13 0.041(4) 0.042(4) 0.040(3) -0.002(3) 0.009(3) 0.000(3) B1 0.109(11) 0.069(8) 0.052(6) -0.011(6) 0.029(7) -0.007(8) F1 0.140(6) 0.078(4) 0.091(4) 0.025(3) 0.031(4) 0.026(4) F2 0.116(5) 0.136(6) 0.076(4) 0.025(4) 0.022(4) 0.019(5) F3 0.102(6) 0.136(7) 0.222(10) 0.023(7) 0.055(6) 0.034(5) B2 0.111(12) 0.096(10) 0.028(6) 0.007(6) 0.014(7) -0.014(9) F5 0.129(6) 0.089(5) 0.082(4) -0.006(3) 0.018(4) 0.015(4) F6 0.179(8) 0.174(8) 0.068(4) 0.002(5) 0.003(5) -0.051(7) F7 0.168(8) 0.192(9) 0.120(6) 0.012(6) 0.028(6) 0.080(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P2 2.238(2) . ? Rh1 P1 2.312(2) . ? Rh1 Rh2 2.7704(10) . ? Rh1 Rh3 2.7922(9) . ? Rh2 P4 2.233(2) . ? Rh2 P3 2.294(2) . ? Rh2 Rh3 2.7902(10) . ? Rh3 P6 2.214(2) . ? Rh3 P5 2.325(2) . ? P1 C4' 1.75(3) . ? P1 C3 1.819(9) . ? P1 C1 1.831(8) . ? P1 C4 1.94(3) . ? P2 C8 1.816(10) . ? P2 C2 1.837(9) . ? P2 C9 1.842(10) . ? P3 C13 1.776(9) . ? P3 C16 1.804(10) . ? P3 C13' 1.819(9) . ? P3 C16' 1.830(8) . ? P3 C15 1.837(11) . ? P4 C14' 1.807(10) . ? P4 C20 1.810(10) . ? P4 C14 1.818(9) . ? P4 C21 1.842(12) . ? P5 C25 1.822(9) . ? P5 C27 1.840(10) . ? P5 C28 1.870(10) . ? P6 C26 1.798(9) . ? P6 C32 1.804(10) . ? P6 C33 1.852(10) . ? C1 C2 1.567(13) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 C5 1.516(17) . ? C4 C7 1.519(17) . ? C4 C6 1.522(17) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C4' C7' 1.518(17) . ? C4' C5' 1.530(18) . ? C4' C6' 1.574(17) . ? C5' H5'1 0.9600 . ? C5' H5'2 0.9600 . ? C5' H5'3 0.9600 . ? C6' H6'1 0.9600 . ? C6' H6'2 0.9600 . ? C6' H6'3 0.9600 . ? C7' H7'1 0.9600 . ? C7' H7'2 0.9600 . ? C7' H7'3 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.520(15) . ? C9 C12 1.524(14) . ? C9 C11 1.544(14) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.552(10) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C13' C14' 1.56(3) . ? C13' H13C 0.9700 . ? C13' H13D 0.9700 . ? C14' H14C 0.9700 . ? C14' H14D 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.495(19) . ? C16 C19 1.517(18) . ? C16 C18 1.580(19) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C16' C17' 1.484(16) . ? C16' C19' 1.525(16) . ? C16' C18' 1.544(15) . ? C17' H17D 0.9600 . ? C17' H17E 0.9600 . ? C17' H17F 0.9600 . ? C18' H18D 0.9600 . ? C18' H18E 0.9600 . ? C18' H18F 0.9600 . ? C19' H19D 0.9600 . ? C19' H19E 0.9600 . ? C19' H19F 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C22 1.525(16) . ? C21 C23 1.569(15) . ? C21 C24 1.570(17) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.528(12) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C31 1.497(15) . ? C28 C29 1.534(14) . ? C28 C30 1.569(13) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C36 1.495(11) . ? C33 C34 1.520(14) . ? C33 C35 1.523(13) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? Rh11 P12 2.2395 . ? Rh11 P11 2.3150 . ? Rh11 Rh12 2.7678 . ? Rh11 Rh13 2.7916 . ? Rh12 P14 2.2380 . ? Rh12 P13 2.2897 . ? Rh12 Rh13 2.7900 . ? Rh13 P16 2.2159 . ? Rh13 P15 2.3267 . ? P11 C53 1.8154 . ? P11 C54 1.8440 . ? P11 C51 1.8660 . ? P12 C52 1.8360 . ? P12 C59 1.8668 . ? P12 C58 1.8702 . ? P13 C63 1.6462 . ? P13 C65 1.8786 . ? P13 C66 1.8812 . ? P14 C64 1.8379 . ? P14 C71 1.8480 . ? P14 C70 1.8763 . ? P15 C77 1.8587 . ? P15 C75 1.8646 . ? P15 C78 1.8883 . ? P16 C82 1.8206 . ? P16 C76 1.8402 . ? P16 C83 1.8649 . ? C51 C52 1.6095 . ? C54 C57 1.5071 . ? C54 C55 1.5128 . ? C54 C56 1.5511 . ? C59 C61 1.5507 . ? C59 C60 1.5563 . ? C59 C62 1.5641 . ? C63 C64 1.4760 . ? C66 C67 1.3817 . ? C66 C69 1.5728 . ? C66 C68 1.6611 . ? C71 C74 1.5219 . ? C71 C72 1.5492 . ? C71 C73 1.6068 . ? C75 C76 1.5494 . ? C78 C81 1.4640 . ? C78 C79 1.5655 . ? C78 C80 1.5876 . ? C83 C86 1.5309 . ? C83 C84 1.5657 . ? C83 C85 1.5939 . ? B1 F1 1.364(6) . ? B1 F2 1.373(7) . ? B1 F4' 1.373(8) . ? B1 F3 1.374(7) . ? B1 F4 1.384(8) . ? B2 F5 1.366(7) . ? B2 F6 1.367(7) . ? B2 F8' 1.368(7) . ? B2 F8 1.379(8) . ? B2 F7 1.384(7) . ? C41 C42 1.50(3) . ? C42 O1 1.12(3) . ? C42 C43 1.41(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 P2 Rh1 P1 84.40(9) . . ? P2 Rh1 Rh2 127.70(7) . . ? P1 Rh1 Rh2 146.86(7) . . ? P2 Rh1 Rh3 139.94(7) . . ? P1 Rh1 Rh3 102.19(6) . . ? Rh2 Rh1 Rh3 60.21(3) . . ? P4 Rh2 P3 85.13(9) . . ? P4 Rh2 Rh1 143.82(8) . . ? P3 Rh2 Rh1 98.51(8) . . ? P4 Rh2 Rh3 128.29(7) . . ? P3 Rh2 Rh3 145.73(7) . . ? Rh1 Rh2 Rh3 60.28(3) . . ? P6 Rh3 P5 85.84(9) . . ? P6 Rh3 Rh2 143.11(7) . . ? P5 Rh3 Rh2 100.37(7) . . ? P6 Rh3 Rh1 125.95(7) . . ? P5 Rh3 Rh1 147.51(7) . . ? Rh2 Rh3 Rh1 59.51(2) . . ? C4' P1 C3 106.3(8) . . ? C4' P1 C1 101.3(8) . . ? C3 P1 C1 106.6(5) . . ? C4' P1 C4 6.8(10) . . ? C3 P1 C4 100.6(7) . . ? C1 P1 C4 106.9(6) . . ? C4' P1 Rh1 123.0(7) . . ? C3 P1 Rh1 113.1(3) . . ? C1 P1 Rh1 104.8(4) . . ? C4 P1 Rh1 123.8(5) . . ? C8 P2 C2 104.3(5) . . ? C8 P2 C9 104.6(5) . . ? C2 P2 C9 103.5(5) . . ? C8 P2 Rh1 113.1(4) . . ? C2 P2 Rh1 111.1(3) . . ? C9 P2 Rh1 118.7(3) . . ? C13 P3 C16 120.0(12) . . ? C13 P3 C13' 25.7(7) . . ? C16 P3 C13' 104.7(12) . . ? C13 P3 C16' 110.8(9) . . ? C16 P3 C16' 11.0(11) . . ? C13' P3 C16' 94.0(9) . . ? C13 P3 C15 90.7(8) . . ? C16 P3 C15 96.5(10) . . ? C13' P3 C15 114.0(10) . . ? C16' P3 C15 103.4(6) . . ? C13 P3 Rh2 109.8(4) . . ? C16 P3 Rh2 118.0(8) . . ? C13' P3 Rh2 104.9(6) . . ? C16' P3 Rh2 120.0(4) . . ? C15 P3 Rh2 118.3(4) . . ? C14' P4 C20 106.6(9) . . ? C14' P4 C14 12.2(17) . . ? C20 P4 C14 100.4(6) . . ? C14' P4 C21 98.6(13) . . ? C20 P4 C21 102.9(6) . . ? C14 P4 C21 110.5(11) . . ? C14' P4 Rh2 113.2(6) . . ? C20 P4 Rh2 115.8(4) . . ? C14 P4 Rh2 108.1(7) . . ? C21 P4 Rh2 117.8(4) . . ? C25 P5 C27 102.6(4) . . ? C25 P5 C28 105.9(4) . . ? C27 P5 C28 104.1(5) . . ? C25 P5 Rh3 107.1(3) . . ? C27 P5 Rh3 118.6(3) . . ? C28 P5 Rh3 117.0(3) . . ? C26 P6 C32 102.4(5) . . ? C26 P6 C33 107.9(4) . . ? C32 P6 C33 103.8(5) . . ? C26 P6 Rh3 110.3(3) . . ? C32 P6 Rh3 115.6(3) . . ? C33 P6 Rh3 115.7(3) . . ? C2 C1 P1 107.3(6) . . ? C2 C1 H1A 110.3 . . ? P1 C1 H1A 110.3 . . ? C2 C1 H1B 110.3 . . ? P1 C1 H1B 110.3 . . ? H1A C1 H1B 108.5 . . ? C1 C2 P2 108.5(6) . . ? C1 C2 H2A 110.0 . . ? P2 C2 H2A 110.0 . . ? C1 C2 H2B 110.0 . . ? P2 C2 H2B 110.0 . . ? H2A C2 H2B 108.4 . . ? P1 C3 H3A 109.5 . . ? P1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? P1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 C7 115.9(18) . . ? C5 C4 C6 112.8(18) . . ? C7 C4 C6 103.8(16) . . ? C5 C4 P1 110.5(13) . . ? C7 C4 P1 103.8(16) . . ? C6 C4 P1 109.4(14) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C7' C4' C5' 109(2) . . ? C7' C4' C6' 102.7(18) . . ? C5' C4' C6' 107.2(19) . . ? C7' C4' P1 116.1(17) . . ? C5' C4' P1 108.3(16) . . ? C6' C4' P1 112.9(16) . . ? C4' C5' H5'1 109.5 . . ? C4' C5' H5'2 109.5 . . ? H5'1 C5' H5'2 109.5 . . ? C4' C5' H5'3 109.5 . . ? H5'1 C5' H5'3 109.5 . . ? H5'2 C5' H5'3 109.5 . . ? C4' C6' H6'1 109.5 . . ? C4' C6' H6'2 109.5 . . ? H6'1 C6' H6'2 109.5 . . ? C4' C6' H6'3 109.5 . . ? H6'1 C6' H6'3 109.5 . . ? H6'2 C6' H6'3 109.5 . . ? C4' C7' H7'1 109.5 . . ? C4' C7' H7'2 109.5 . . ? H7'1 C7' H7'2 109.5 . . ? C4' C7' H7'3 109.5 . . ? H7'1 C7' H7'3 109.5 . . ? H7'2 C7' H7'3 109.5 . . ? P2 C8 H8A 109.5 . . ? P2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? P2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C12 108.5(8) . . ? C10 C9 C11 107.1(9) . . ? C12 C9 C11 110.8(9) . . ? C10 C9 P2 108.3(7) . . ? C12 C9 P2 110.2(7) . . ? C11 C9 P2 111.9(7) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 P3 110.7(10) . . ? C14 C13 H13A 109.5 . . ? P3 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? P3 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C13 C14 P4 110.0(9) . . ? C13 C14 H14A 109.7 . . ? P4 C14 H14A 109.7 . . ? C13 C14 H14B 109.7 . . ? P4 C14 H14B 109.7 . . ? H14A C14 H14B 108.2 . . ? C14' C13' P3 113.5(13) . . ? C14' C13' H13C 108.9 . . ? P3 C13' H13C 108.9 . . ? C14' C13' H13D 108.9 . . ? P3 C13' H13D 108.9 . . ? H13C C13' H13D 107.7 . . ? C13' C14' P4 108.7(14) . . ? C13' C14' H14C 109.9 . . ? P4 C14' H14C 109.9 . . ? C13' C14' H14D 109.9 . . ? P4 C14' H14D 109.9 . . ? H14C C14' H14D 108.3 . . ? P3 C15 H15A 109.5 . . ? P3 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? P3 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C19 108.6(13) . . ? C17 C16 C18 104.9(13) . . ? C19 C16 C18 103.6(12) . . ? C17 C16 P3 111.9(19) . . ? C19 C16 P3 114.7(17) . . ? C18 C16 P3 112(2) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17' C16' C19' 101.2(17) . . ? C17' C16' C18' 104.4(13) . . ? C19' C16' C18' 121.6(16) . . ? C17' C16' P3 104.6(10) . . ? C19' C16' P3 113.8(15) . . ? C18' C16' P3 109.0(10) . . ? C16' C17' H17D 109.5 . . ? C16' C17' H17E 109.5 . . ? H17D C17' H17E 109.5 . . ? C16' C17' H17F 109.5 . . ? H17D C17' H17F 109.5 . . ? H17E C17' H17F 109.5 . . ? C16' C18' H18D 109.5 . . ? C16' C18' H18E 109.5 . . ? H18D C18' H18E 109.5 . . ? C16' C18' H18F 109.5 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? C16' C19' H19D 109.5 . . ? C16' C19' H19E 109.5 . . ? H19D C19' H19E 109.5 . . ? C16' C19' H19F 109.5 . . ? H19D C19' H19F 109.5 . . ? H19E C19' H19F 109.5 . . ? P4 C20 H20A 109.5 . . ? P4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? P4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C23 109.5(9) . . ? C22 C21 C24 114.6(12) . . ? C23 C21 C24 104.5(10) . . ? C22 C21 P4 112.8(9) . . ? C23 C21 P4 107.2(8) . . ? C24 C21 P4 107.6(7) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 P5 114.6(5) . . ? C26 C25 H25A 108.6 . . ? P5 C25 H25A 108.6 . . ? C26 C25 H25B 108.6 . . ? P5 C25 H25B 108.6 . . ? H25A C25 H25B 107.6 . . ? C25 C26 P6 110.7(6) . . ? C25 C26 H26A 109.5 . . ? P6 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? P6 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? P5 C27 H27A 109.5 . . ? P5 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? P5 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C31 C28 C29 110.7(9) . . ? C31 C28 C30 109.9(9) . . ? C29 C28 C30 110.6(9) . . ? C31 C28 P5 109.0(7) . . ? C29 C28 P5 107.6(7) . . ? C30 C28 P5 109.1(7) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C31 H31A 109.5 . . ? C28 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C28 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? P6 C32 H32A 109.5 . . ? P6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? P6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C36 C33 C34 109.1(7) . . ? C36 C33 C35 109.6(8) . . ? C34 C33 C35 107.4(9) . . ? C36 C33 P6 107.7(6) . . ? C34 C33 P6 113.0(8) . . ? C35 C33 P6 110.0(6) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? P12 Rh11 P11 84.1 . . ? P12 Rh11 Rh12 128.1 . . ? P11 Rh11 Rh12 146.8 . . ? P12 Rh11 Rh13 139.9 . . ? P11 Rh11 Rh13 102.0 . . ? Rh12 Rh11 Rh13 60.2 . . ? P14 Rh12 P13 84.9 . . ? P14 Rh12 Rh11 143.8 . . ? P13 Rh12 Rh11 98.7 . . ? P14 Rh12 Rh13 128.3 . . ? P13 Rh12 Rh13 146.0 . . ? Rh11 Rh12 Rh13 60.3 . . ? P16 Rh13 P15 86.0 . . ? P16 Rh13 Rh12 143.3 . . ? P15 Rh13 Rh12 100.3 . . ? P16 Rh13 Rh11 125.9 . . ? P15 Rh13 Rh11 147.3 . . ? Rh12 Rh13 Rh11 59.5 . . ? C53 P11 C54 102.6 . . ? C53 P11 C51 108.1 . . ? C54 P11 C51 104.3 . . ? C53 P11 Rh11 113.3 . . ? C54 P11 Rh11 123.5 . . ? C51 P11 Rh11 104.1 . . ? C52 P12 C59 102.8 . . ? C52 P12 C58 105.0 . . ? C59 P12 C58 104.2 . . ? C52 P12 Rh11 112.2 . . ? C59 P12 Rh11 118.0 . . ? C58 P12 Rh11 113.2 . . ? C63 P13 C65 102.0 . . ? C63 P13 C66 103.8 . . ? C65 P13 C66 101.8 . . ? C63 P13 Rh12 109.6 . . ? C65 P13 Rh12 118.8 . . ? C66 P13 Rh12 118.7 . . ? C64 P14 C71 104.5 . . ? C64 P14 C70 103.9 . . ? C71 P14 C70 104.5 . . ? C64 P14 Rh12 109.5 . . ? C71 P14 Rh12 116.4 . . ? C70 P14 Rh12 116.7 . . ? C77 P15 C75 101.8 . . ? C77 P15 C78 105.8 . . ? C75 P15 C78 105.4 . . ? C77 P15 Rh13 118.1 . . ? C75 P15 Rh13 107.7 . . ? C78 P15 Rh13 116.4 . . ? C82 P16 C76 100.4 . . ? C82 P16 C83 107.4 . . ? C76 P16 C83 108.1 . . ? C82 P16 Rh13 115.2 . . ? C76 P16 Rh13 110.4 . . ? C83 P16 Rh13 114.3 . . ? C52 C51 P11 105.2 . . ? C51 C52 P12 106.3 . . ? C57 C54 C55 111.0 . . ? C57 C54 C56 104.2 . . ? C55 C54 C56 111.5 . . ? C57 C54 P11 107.9 . . ? C55 C54 P11 111.5 . . ? C56 C54 P11 110.4 . . ? C61 C59 C60 109.5 . . ? C61 C59 C62 107.6 . . ? C60 C59 C62 111.9 . . ? C61 C59 P12 110.0 . . ? C60 C59 P12 108.3 . . ? C62 C59 P12 109.6 . . ? C64 C63 P13 122.4 . . ? C63 C64 P14 111.7 . . ? C67 C66 C69 110.6 . . ? C67 C66 C68 113.0 . . ? C69 C66 C68 111.9 . . ? C67 C66 P13 107.1 . . ? C69 C66 P13 109.6 . . ? C68 C66 P13 104.4 . . ? C74 C71 C72 117.7 . . ? C74 C71 C73 106.7 . . ? C72 C71 C73 107.1 . . ? C74 C71 P14 109.5 . . ? C72 C71 P14 108.4 . . ? C73 C71 P14 106.8 . . ? C76 C75 P15 112.8 . . ? C75 C76 P16 109.6 . . ? C81 C78 C79 112.6 . . ? C81 C78 C80 112.3 . . ? C79 C78 C80 109.5 . . ? C81 C78 P15 110.4 . . ? C79 C78 P15 104.7 . . ? C80 C78 P15 106.8 . . ? C86 C83 C84 110.9 . . ? C86 C83 C85 111.8 . . ? C84 C83 C85 103.6 . . ? C86 C83 P16 109.2 . . ? C84 C83 P16 112.3 . . ? C85 C83 P16 109.0 . . ? F1 B1 F2 111.2(7) . . ? F1 B1 F4' 109.4(8) . . ? F2 B1 F4' 122.0(11) . . ? F1 B1 F3 110.1(7) . . ? F2 B1 F3 108.3(7) . . ? F4' B1 F3 94.3(12) . . ? F1 B1 F4 108.3(9) . . ? F2 B1 F4 96.2(12) . . ? F4' B1 F4 31.3(8) . . ? F3 B1 F4 121.9(14) . . ? F5 B2 F6 109.7(8) . . ? F5 B2 F8' 123.2(9) . . ? F6 B2 F8' 115.1(9) . . ? F5 B2 F8 105.6(10) . . ? F6 B2 F8 101.9(9) . . ? F8' B2 F8 33.6(8) . . ? F5 B2 F7 106.8(7) . . ? F6 B2 F7 103.0(8) . . ? F8' B2 F7 95.4(11) . . ? F8 B2 F7 129.0(13) . . ? O1 C42 C43 133(3) . . ? O1 C42 C41 117(2) . . ? C43 C42 C41 106(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P2 Rh1 Rh2 P4 16.88(14) . . . . ? P1 Rh1 Rh2 P4 -179.77(15) . . . . ? Rh3 Rh1 Rh2 P4 -115.35(11) . . . . ? P2 Rh1 Rh2 P3 -76.52(11) . . . . ? P1 Rh1 Rh2 P3 86.84(13) . . . . ? Rh3 Rh1 Rh2 P3 151.25(8) . . . . ? P2 Rh1 Rh2 Rh3 132.23(8) . . . . ? P1 Rh1 Rh2 Rh3 -64.42(11) . . . . ? P4 Rh2 Rh3 P6 26.67(15) . . . . ? P3 Rh2 Rh3 P6 -168.15(17) . . . . ? Rh1 Rh2 Rh3 P6 -110.51(11) . . . . ? P4 Rh2 Rh3 P5 -70.27(12) . . . . ? P3 Rh2 Rh3 P5 94.90(15) . . . . ? Rh1 Rh2 Rh3 P5 152.55(7) . . . . ? P4 Rh2 Rh3 Rh1 137.18(10) . . . . ? P3 Rh2 Rh3 Rh1 -57.64(14) . . . . ? P2 Rh1 Rh3 P6 21.55(14) . . . . ? P1 Rh1 Rh3 P6 -74.29(11) . . . . ? Rh2 Rh1 Rh3 P6 136.01(9) . . . . ? P2 Rh1 Rh3 P5 -172.05(16) . . . . ? P1 Rh1 Rh3 P5 92.11(14) . . . . ? Rh2 Rh1 Rh3 P5 -57.59(13) . . . . ? P2 Rh1 Rh3 Rh2 -114.46(11) . . . . ? P1 Rh1 Rh3 Rh2 149.70(7) . . . . ? P2 Rh1 P1 C4' 141.7(9) . . . . ? Rh2 Rh1 P1 C4' -25.1(9) . . . . ? Rh3 Rh1 P1 C4' -78.3(9) . . . . ? P2 Rh1 P1 C3 -88.4(4) . . . . ? Rh2 Rh1 P1 C3 104.7(4) . . . . ? Rh3 Rh1 P1 C3 51.5(4) . . . . ? P2 Rh1 P1 C1 27.3(4) . . . . ? Rh2 Rh1 P1 C1 -139.5(3) . . . . ? Rh3 Rh1 P1 C1 167.3(3) . . . . ? P2 Rh1 P1 C4 149.8(7) . . . . ? Rh2 Rh1 P1 C4 -17.0(7) . . . . ? Rh3 Rh1 P1 C4 -70.2(7) . . . . ? P1 Rh1 P2 C8 -120.3(4) . . . . ? Rh2 Rh1 P2 C8 50.7(4) . . . . ? Rh3 Rh1 P2 C8 137.4(4) . . . . ? P1 Rh1 P2 C2 -3.3(4) . . . . ? Rh2 Rh1 P2 C2 167.7(4) . . . . ? Rh3 Rh1 P2 C2 -105.6(4) . . . . ? P1 Rh1 P2 C9 116.5(4) . . . . ? Rh2 Rh1 P2 C9 -72.5(4) . . . . ? Rh3 Rh1 P2 C9 14.2(4) . . . . ? P4 Rh2 P3 C13 -2.4(8) . . . . ? Rh1 Rh2 P3 C13 141.3(8) . . . . ? Rh3 Rh2 P3 C13 -170.8(8) . . . . ? P4 Rh2 P3 C16 140.0(12) . . . . ? Rh1 Rh2 P3 C16 -76.2(12) . . . . ? Rh3 Rh2 P3 C16 -28.3(12) . . . . ? P4 Rh2 P3 C13' 24.0(9) . . . . ? Rh1 Rh2 P3 C13' 167.8(9) . . . . ? Rh3 Rh2 P3 C13' -144.4(9) . . . . ? P4 Rh2 P3 C16' 127.7(6) . . . . ? Rh1 Rh2 P3 C16' -88.6(6) . . . . ? Rh3 Rh2 P3 C16' -40.7(6) . . . . ? P4 Rh2 P3 C15 -104.4(6) . . . . ? Rh1 Rh2 P3 C15 39.3(6) . . . . ? Rh3 Rh2 P3 C15 87.2(6) . . . . ? P3 Rh2 P4 C14' -6.8(13) . . . . ? Rh1 Rh2 P4 C14' -104.6(13) . . . . ? Rh3 Rh2 P4 C14' 164.9(13) . . . . ? P3 Rh2 P4 C20 -130.3(4) . . . . ? Rh1 Rh2 P4 C20 131.9(4) . . . . ? Rh3 Rh2 P4 C20 41.4(4) . . . . ? P3 Rh2 P4 C14 -18.7(9) . . . . ? Rh1 Rh2 P4 C14 -116.5(9) . . . . ? Rh3 Rh2 P4 C14 153.0(9) . . . . ? P3 Rh2 P4 C21 107.4(5) . . . . ? Rh1 Rh2 P4 C21 9.6(5) . . . . ? Rh3 Rh2 P4 C21 -81.0(5) . . . . ? P6 Rh3 P5 C25 2.0(3) . . . . ? Rh2 Rh3 P5 C25 145.3(3) . . . . ? Rh1 Rh3 P5 C25 -167.0(3) . . . . ? P6 Rh3 P5 C27 -113.4(5) . . . . ? Rh2 Rh3 P5 C27 29.9(5) . . . . ? Rh1 Rh3 P5 C27 77.6(5) . . . . ? P6 Rh3 P5 C28 120.6(4) . . . . ? Rh2 Rh3 P5 C28 -96.1(4) . . . . ? Rh1 Rh3 P5 C28 -48.4(4) . . . . ? P5 Rh3 P6 C26 -19.3(4) . . . . ? Rh2 Rh3 P6 C26 -121.0(3) . . . . ? Rh1 Rh3 P6 C26 153.5(3) . . . . ? P5 Rh3 P6 C32 -134.8(4) . . . . ? Rh2 Rh3 P6 C32 123.4(4) . . . . ? Rh1 Rh3 P6 C32 37.9(4) . . . . ? P5 Rh3 P6 C33 103.6(4) . . . . ? Rh2 Rh3 P6 C33 1.8(4) . . . . ? Rh1 Rh3 P6 C33 -83.7(4) . . . . ? C4' P1 C1 C2 -179.7(9) . . . . ? C3 P1 C1 C2 69.4(8) . . . . ? C4 P1 C1 C2 176.3(8) . . . . ? Rh1 P1 C1 C2 -50.8(7) . . . . ? P1 C1 C2 P2 49.0(8) . . . . ? C8 P2 C2 C1 95.9(7) . . . . ? C9 P2 C2 C1 -154.8(7) . . . . ? Rh1 P2 C2 C1 -26.4(8) . . . . ? C4' P1 C4 C5 132(9) . . . . ? C3 P1 C4 C5 -81.7(15) . . . . ? C1 P1 C4 C5 167.2(14) . . . . ? Rh1 P1 C4 C5 45.5(17) . . . . ? C4' P1 C4 C7 7(8) . . . . ? C3 P1 C4 C7 153.3(15) . . . . ? C1 P1 C4 C7 42.2(16) . . . . ? Rh1 P1 C4 C7 -79.4(16) . . . . ? C4' P1 C4 C6 -103(9) . . . . ? C3 P1 C4 C6 43.0(13) . . . . ? C1 P1 C4 C6 -68.1(13) . . . . ? Rh1 P1 C4 C6 170.3(10) . . . . ? C3 P1 C4' C7' -176.4(16) . . . . ? C1 P1 C4' C7' 72.4(18) . . . . ? C4 P1 C4' C7' -142(10) . . . . ? Rh1 P1 C4' C7' -44(2) . . . . ? C3 P1 C4' C5' -53.2(18) . . . . ? C1 P1 C4' C5' -164.3(17) . . . . ? C4 P1 C4' C5' -19(8) . . . . ? Rh1 P1 C4' C5' 79.5(19) . . . . ? C3 P1 C4' C6' 65.4(16) . . . . ? C1 P1 C4' C6' -45.8(16) . . . . ? C4 P1 C4' C6' 100(9) . . . . ? Rh1 P1 C4' C6' -161.9(13) . . . . ? C8 P2 C9 C10 176.1(7) . . . . ? C2 P2 C9 C10 67.1(7) . . . . ? Rh1 P2 C9 C10 -56.6(7) . . . . ? C8 P2 C9 C12 -65.3(8) . . . . ? C2 P2 C9 C12 -174.4(7) . . . . ? Rh1 P2 C9 C12 62.0(8) . . . . ? C8 P2 C9 C11 58.3(10) . . . . ? C2 P2 C9 C11 -50.7(10) . . . . ? Rh1 P2 C9 C11 -174.4(7) . . . . ? C16 P3 C13 C14 -114.3(19) . . . . ? C13' P3 C13 C14 -55.8(17) . . . . ? C16' P3 C13 C14 -107.6(17) . . . . ? C15 P3 C13 C14 147.8(17) . . . . ? Rh2 P3 C13 C14 27(2) . . . . ? P3 C13 C14 P4 -43(3) . . . . ? C14' P4 C14 C13 -76(2) . . . . ? C20 P4 C14 C13 162.2(18) . . . . ? C21 P4 C14 C13 -89.8(19) . . . . ? Rh2 P4 C14 C13 40(2) . . . . ? C13 P3 C13' C14' 63(2) . . . . ? C16 P3 C13' C14' -167(2) . . . . ? C16' P3 C13' C14' -164(2) . . . . ? C15 P3 C13' C14' 89(2) . . . . ? Rh2 P3 C13' C14' -42(2) . . . . ? P3 C13' C14' P4 37(3) . . . . ? C20 P4 C14' C13' 113(2) . . . . ? C14 P4 C14' C13' 52(3) . . . . ? C21 P4 C14' C13' -141(2) . . . . ? Rh2 P4 C14' C13' -16(3) . . . . ? C13 P3 C16 C17 84.8(17) . . . . ? C13' P3 C16 C17 62.4(17) . . . . ? C16' P3 C16 C17 50(5) . . . . ? C15 P3 C16 C17 179.4(14) . . . . ? Rh2 P3 C16 C17 -53.7(16) . . . . ? C13 P3 C16 C19 -39(2) . . . . ? C13' P3 C16 C19 -61.9(19) . . . . ? C16' P3 C16 C19 -74(5) . . . . ? C15 P3 C16 C19 55.1(17) . . . . ? Rh2 P3 C16 C19 -178.0(12) . . . . ? C13 P3 C16 C18 -157.5(15) . . . . ? C13' P3 C16 C18 -179.9(16) . . . . ? C16' P3 C16 C18 168(6) . . . . ? C15 P3 C16 C18 -62.9(15) . . . . ? Rh2 P3 C16 C18 64.0(15) . . . . ? C13 P3 C16' C17' 69.2(13) . . . . ? C16 P3 C16' C17' -143(6) . . . . ? C13' P3 C16' C17' 49.2(14) . . . . ? C15 P3 C16' C17' 165.1(12) . . . . ? Rh2 P3 C16' C17' -60.5(12) . . . . ? C13 P3 C16' C19' -40.3(17) . . . . ? C16 P3 C16' C19' 108(5) . . . . ? C13' P3 C16' C19' -60.3(17) . . . . ? C15 P3 C16' C19' 55.6(16) . . . . ? Rh2 P3 C16' C19' -170.0(14) . . . . ? C13 P3 C16' C18' -179.7(10) . . . . ? C16 P3 C16' C18' -32(5) . . . . ? C13' P3 C16' C18' 160.4(12) . . . . ? C15 P3 C16' C18' -83.8(11) . . . . ? Rh2 P3 C16' C18' 50.7(11) . . . . ? C14' P4 C21 C22 -55.5(11) . . . . ? C20 P4 C21 C22 53.8(11) . . . . ? C14 P4 C21 C22 -52.6(11) . . . . ? Rh2 P4 C21 C22 -177.5(8) . . . . ? C14' P4 C21 C23 -176.2(10) . . . . ? C20 P4 C21 C23 -66.9(9) . . . . ? C14 P4 C21 C23 -173.3(8) . . . . ? Rh2 P4 C21 C23 61.8(9) . . . . ? C14' P4 C21 C24 71.9(9) . . . . ? C20 P4 C21 C24 -178.8(8) . . . . ? C14 P4 C21 C24 74.8(8) . . . . ? Rh2 P4 C21 C24 -50.1(8) . . . . ? C27 P5 C25 C26 145.0(7) . . . . ? C28 P5 C25 C26 -106.1(8) . . . . ? Rh3 P5 C25 C26 19.4(8) . . . . ? P5 C25 C26 P6 -35.4(9) . . . . ? C32 P6 C26 C25 159.7(7) . . . . ? C33 P6 C26 C25 -91.2(8) . . . . ? Rh3 P6 C26 C25 36.1(7) . . . . ? C25 P5 C28 C31 56.1(8) . . . . ? C27 P5 C28 C31 163.9(7) . . . . ? Rh3 P5 C28 C31 -63.1(7) . . . . ? C25 P5 C28 C29 176.1(7) . . . . ? C27 P5 C28 C29 -76.0(8) . . . . ? Rh3 P5 C28 C29 57.0(8) . . . . ? C25 P5 C28 C30 -63.9(9) . . . . ? C27 P5 C28 C30 43.9(9) . . . . ? Rh3 P5 C28 C30 176.9(7) . . . . ? C26 P6 C33 C36 62.9(6) . . . . ? C32 P6 C33 C36 171.0(5) . . . . ? Rh3 P6 C33 C36 -61.2(6) . . . . ? C26 P6 C33 C34 -57.7(9) . . . . ? C32 P6 C33 C34 50.5(8) . . . . ? Rh3 P6 C33 C34 178.2(7) . . . . ? C26 P6 C33 C35 -177.6(7) . . . . ? C32 P6 C33 C35 -69.5(8) . . . . ? Rh3 P6 C33 C35 58.3(9) . . . . ? P12 Rh11 Rh12 P14 16.9 . . . . ? P11 Rh11 Rh12 P14 -179.6 . . . . ? Rh13 Rh11 Rh12 P14 -115.3 . . . . ? P12 Rh11 Rh12 P13 -76.5 . . . . ? P11 Rh11 Rh12 P13 87.1 . . . . ? Rh13 Rh11 Rh12 P13 151.4 . . . . ? P12 Rh11 Rh12 Rh13 132.2 . . . . ? P11 Rh11 Rh12 Rh13 -64.3 . . . . ? P14 Rh12 Rh13 P16 26.8 . . . . ? P13 Rh12 Rh13 P16 -168.2 . . . . ? Rh11 Rh12 Rh13 P16 -110.4 . . . . ? P14 Rh12 Rh13 P15 -70.4 . . . . ? P13 Rh12 Rh13 P15 94.6 . . . . ? Rh11 Rh12 Rh13 P15 152.4 . . . . ? P14 Rh12 Rh13 Rh11 137.2 . . . . ? P13 Rh12 Rh13 Rh11 -57.8 . . . . ? P12 Rh11 Rh13 P16 21.1 . . . . ? P11 Rh11 Rh13 P16 -74.1 . . . . ? Rh12 Rh11 Rh13 P16 136.2 . . . . ? P12 Rh11 Rh13 P15 -172.6 . . . . ? P11 Rh11 Rh13 P15 92.1 . . . . ? Rh12 Rh11 Rh13 P15 -57.5 . . . . ? P12 Rh11 Rh13 Rh12 -115.1 . . . . ? P11 Rh11 Rh13 Rh12 149.7 . . . . ? P12 Rh11 P11 C53 -88.4 . . . . ? Rh12 Rh11 P11 C53 104.6 . . . . ? Rh13 Rh11 P11 C53 51.5 . . . . ? P12 Rh11 P11 C54 146.9 . . . . ? Rh12 Rh11 P11 C54 -20.1 . . . . ? Rh13 Rh11 P11 C54 -73.2 . . . . ? P12 Rh11 P11 C51 28.8 . . . . ? Rh12 Rh11 P11 C51 -138.2 . . . . ? Rh13 Rh11 P11 C51 168.7 . . . . ? P11 Rh11 P12 C52 -2.5 . . . . ? Rh12 Rh11 P12 C52 168.5 . . . . ? Rh13 Rh11 P12 C52 -104.2 . . . . ? P11 Rh11 P12 C59 116.8 . . . . ? Rh12 Rh11 P12 C59 -72.2 . . . . ? Rh13 Rh11 P12 C59 15.0 . . . . ? P11 Rh11 P12 C58 -121.1 . . . . ? Rh12 Rh11 P12 C58 49.9 . . . . ? Rh13 Rh11 P12 C58 137.1 . . . . ? P14 Rh12 P13 C63 10.3 . . . . ? Rh11 Rh12 P13 C63 154.0 . . . . ? Rh13 Rh12 P13 C63 -157.9 . . . . ? P14 Rh12 P13 C65 -106.3 . . . . ? Rh11 Rh12 P13 C65 37.4 . . . . ? Rh13 Rh12 P13 C65 85.5 . . . . ? P14 Rh12 P13 C66 129.2 . . . . ? Rh11 Rh12 P13 C66 -87.1 . . . . ? Rh13 Rh12 P13 C66 -39.0 . . . . ? P13 Rh12 P14 C64 -12.3 . . . . ? Rh11 Rh12 P14 C64 -110.1 . . . . ? Rh13 Rh12 P14 C64 159.4 . . . . ? P13 Rh12 P14 C71 105.9 . . . . ? Rh11 Rh12 P14 C71 8.1 . . . . ? Rh13 Rh12 P14 C71 -82.4 . . . . ? P13 Rh12 P14 C70 -129.9 . . . . ? Rh11 Rh12 P14 C70 132.3 . . . . ? Rh13 Rh12 P14 C70 41.8 . . . . ? P16 Rh13 P15 C77 -113.1 . . . . ? Rh12 Rh13 P15 C77 30.4 . . . . ? Rh11 Rh13 P15 C77 78.0 . . . . ? P16 Rh13 P15 C75 1.3 . . . . ? Rh12 Rh13 P15 C75 144.8 . . . . ? Rh11 Rh13 P15 C75 -167.6 . . . . ? P16 Rh13 P15 C78 119.3 . . . . ? Rh12 Rh13 P15 C78 -97.2 . . . . ? Rh11 Rh13 P15 C78 -49.6 . . . . ? P15 Rh13 P16 C82 -132.9 . . . . ? Rh12 Rh13 P16 C82 125.2 . . . . ? Rh11 Rh13 P16 C82 39.7 . . . . ? P15 Rh13 P16 C76 -20.1 . . . . ? Rh12 Rh13 P16 C76 -122.0 . . . . ? Rh11 Rh13 P16 C76 152.5 . . . . ? P15 Rh13 P16 C83 102.0 . . . . ? Rh12 Rh13 P16 C83 0.1 . . . . ? Rh11 Rh13 P16 C83 -85.4 . . . . ? C53 P11 C51 C52 66.5 . . . . ? C54 P11 C51 C52 175.2 . . . . ? Rh11 P11 C51 C52 -54.2 . . . . ? P11 C51 C52 P12 52.4 . . . . ? C59 P12 C52 C51 -157.3 . . . . ? C58 P12 C52 C51 93.9 . . . . ? Rh11 P12 C52 C51 -29.5 . . . . ? C53 P11 C54 C57 167.1 . . . . ? C51 P11 C54 C57 54.4 . . . . ? Rh11 P11 C54 C57 -63.6 . . . . ? C53 P11 C54 C55 -70.8 . . . . ? C51 P11 C54 C55 176.5 . . . . ? Rh11 P11 C54 C55 58.6 . . . . ? C53 P11 C54 C56 53.8 . . . . ? C51 P11 C54 C56 -58.9 . . . . ? Rh11 P11 C54 C56 -176.8 . . . . ? C52 P12 C59 C61 -52.7 . . . . ? C58 P12 C59 C61 56.7 . . . . ? Rh11 P12 C59 C61 -176.8 . . . . ? C52 P12 C59 C60 66.9 . . . . ? C58 P12 C59 C60 176.2 . . . . ? Rh11 P12 C59 C60 -57.2 . . . . ? C52 P12 C59 C62 -170.8 . . . . ? C58 P12 C59 C62 -61.4 . . . . ? Rh11 P12 C59 C62 65.1 . . . . ? C65 P13 C63 C64 121.2 . . . . ? C66 P13 C63 C64 -133.3 . . . . ? Rh12 P13 C63 C64 -5.5 . . . . ? P13 C63 C64 P14 -4.6 . . . . ? C71 P14 C64 C63 -112.7 . . . . ? C70 P14 C64 C63 138.1 . . . . ? Rh12 P14 C64 C63 12.7 . . . . ? C63 P13 C66 C67 64.8 . . . . ? C65 P13 C66 C67 170.5 . . . . ? Rh12 P13 C66 C67 -57.0 . . . . ? C63 P13 C66 C69 -55.2 . . . . ? C65 P13 C66 C69 50.5 . . . . ? Rh12 P13 C66 C69 -177.0 . . . . ? C63 P13 C66 C68 -175.1 . . . . ? C65 P13 C66 C68 -69.4 . . . . ? Rh12 P13 C66 C68 63.1 . . . . ? C64 P14 C71 C74 70.7 . . . . ? C70 P14 C71 C74 179.6 . . . . ? Rh12 P14 C71 C74 -50.1 . . . . ? C64 P14 C71 C72 -58.9 . . . . ? C70 P14 C71 C72 50.0 . . . . ? Rh12 P14 C71 C72 -179.8 . . . . ? C64 P14 C71 C73 -174.1 . . . . ? C70 P14 C71 C73 -65.2 . . . . ? Rh12 P14 C71 C73 65.1 . . . . ? C77 P15 C75 C76 146.7 . . . . ? C78 P15 C75 C76 -103.1 . . . . ? Rh13 P15 C75 C76 21.8 . . . . ? P15 C75 C76 P16 -37.9 . . . . ? C82 P16 C76 C75 160.7 . . . . ? C83 P16 C76 C75 -87.0 . . . . ? Rh13 P16 C76 C75 38.7 . . . . ? C77 P15 C78 C81 164.6 . . . . ? C75 P15 C78 C81 57.3 . . . . ? Rh13 P15 C78 C81 -62.0 . . . . ? C77 P15 C78 C79 -73.9 . . . . ? C75 P15 C78 C79 178.8 . . . . ? Rh13 P15 C78 C79 59.5 . . . . ? C77 P15 C78 C80 42.2 . . . . ? C75 P15 C78 C80 -65.1 . . . . ? Rh13 P15 C78 C80 175.6 . . . . ? C82 P16 C83 C86 171.0 . . . . ? C76 P16 C83 C86 63.5 . . . . ? Rh13 P16 C83 C86 -59.8 . . . . ? C82 P16 C83 C84 47.5 . . . . ? C76 P16 C83 C84 -59.9 . . . . ? Rh13 P16 C83 C84 176.7 . . . . ? C82 P16 C83 C85 -66.6 . . . . ? C76 P16 C83 C85 -174.1 . . . . ? Rh13 P16 C83 C85 62.5 . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.11 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.852 _refine_diff_density_min -0.572 _refine_diff_density_rms 0.093 # Attachment '- final ccdc793505.CIF' #====================================================================== data_ks1091_BISP_COD _database_code_depnum_ccdc_archive 'CCDC 793505' #TrackingRef '- final ccdc793505.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H40 B F4 P2 Rh' _chemical_formula_weight 532.18 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 18.684(2) _cell_length_b 7.6055(6) _cell_length_c 17.408(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.781(9) _cell_angle_gamma 90.00 _cell_volume 2470.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 2390 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 26.90 _exptl_crystal_description 'part of prism' _exptl_crystal_colour red _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 0.854 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8701 _exptl_absorpt_correction_T_max 0.9430 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_ambient_temperature 200 _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 333 frames, detector distance = 120 mm ; _diffrn_reflns_number 5159 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_av_sigmaI/netI 0.0735 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 25.50 _reflns_number_total 3320 _reflns_number_gt 2598 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The following restraints were used to get the correct geometries for the BF4 anions: DANG 2.229 0.005 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 DANG 2.229 0.005 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8 SADI 0.01 B1 F1 B1 F2 B1 F3 B1 F4 SADI 0.01 B2 F5 B2 F6 B2 F7 B2 F8 ; _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^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(9) _refine_ls_number_reflns 3320 _refine_ls_number_parameters 234 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.0658 _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.1151 _refine_ls_wR_factor_gt 0.1108 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.193 _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 P1 P 0.00111(15) 0.4182(5) 0.24783(15) 0.0355(7) Uani 1 1 d . . . P2 P 0.13263(15) 0.3306(5) 0.15638(13) 0.0341(9) Uani 1 1 d . . . Rh1 Rh 0.11844(4) 0.3637(3) 0.28548(4) 0.0281(2) Uani 1 1 d . . . C1 C 0.1039(9) 0.470(2) 0.4042(8) 0.035(4) Uani 1 1 d . . . H1A H 0.0577 0.5273 0.4111 0.042 Uiso 1 1 calc R . . C2 C 0.1028(12) 0.291(3) 0.4094(9) 0.051(5) Uani 1 1 d . . . H2A H 0.0552 0.2431 0.4180 0.061 Uiso 1 1 calc R . . C3 C 0.1641(11) 0.172(3) 0.4401(11) 0.061(5) Uani 1 1 d . . . H3A H 0.1958 0.2393 0.4748 0.073 Uiso 1 1 calc R . . H3B H 0.1445 0.0761 0.4691 0.073 Uiso 1 1 calc R . . C4 C 0.2066(9) 0.098(2) 0.3766(9) 0.074(5) Uani 1 1 d . . . H4A H 0.1806 -0.0001 0.3533 0.089 Uiso 1 1 calc R . . H4B H 0.2519 0.0544 0.3982 0.089 Uiso 1 1 calc R . . C5 C 0.2209(7) 0.233(2) 0.3148(9) 0.052(4) Uani 1 1 d . . . H5A H 0.2433 0.1826 0.2701 0.063 Uiso 1 1 calc R . . C6 C 0.2338(9) 0.407(2) 0.3237(9) 0.054(5) Uani 1 1 d . . . H6A H 0.2629 0.4576 0.2838 0.065 Uiso 1 1 calc R . . C7 C 0.2397(7) 0.504(2) 0.3982(6) 0.054(4) Uani 1 1 d . . . H7A H 0.2739 0.5988 0.3940 0.065 Uiso 1 1 calc R . . H7B H 0.2584 0.4242 0.4379 0.065 Uiso 1 1 calc R . . C8 C 0.1676(10) 0.581(3) 0.4232(10) 0.058(5) Uani 1 1 d . . . H8A H 0.1709 0.5994 0.4784 0.070 Uiso 1 1 calc R . . H8B H 0.1604 0.6945 0.3989 0.070 Uiso 1 1 calc R . . C9 C -0.0137(5) 0.353(4) 0.1451(5) 0.053(3) Uani 1 1 d . . . H9A H -0.0220 0.2274 0.1416 0.063 Uiso 1 1 calc R . . H9B H -0.0557 0.4127 0.1230 0.063 Uiso 1 1 calc R . . C10 C 0.0501(6) 0.4006(19) 0.1012(5) 0.048(4) Uani 1 1 d . . . H10A H 0.0512 0.5267 0.0928 0.058 Uiso 1 1 calc R . . H10B H 0.0474 0.3430 0.0514 0.058 Uiso 1 1 calc R . . C11 C -0.0164(8) 0.655(2) 0.2481(8) 0.064(4) Uani 1 1 d . . . H11A H -0.0656 0.6763 0.2323 0.095 Uiso 1 1 calc R . . H11B H 0.0142 0.7124 0.2131 0.095 Uiso 1 1 calc R . . H11C H -0.0070 0.7007 0.2990 0.095 Uiso 1 1 calc R . . C12 C -0.0775(6) 0.3202(18) 0.2944(7) 0.052(4) Uani 1 1 d . . . C13 C -0.1472(5) 0.363(4) 0.2492(7) 0.072(4) Uani 1 1 d . . . H13A H -0.1866 0.3096 0.2741 0.109 Uiso 1 1 calc R . . H13B H -0.1453 0.3171 0.1979 0.109 Uiso 1 1 calc R . . H13C H -0.1538 0.4877 0.2471 0.109 Uiso 1 1 calc R . . C14 C -0.0833(6) 0.380(4) 0.3758(6) 0.067(4) Uani 1 1 d . . . H14A H -0.1238 0.3249 0.3975 0.101 Uiso 1 1 calc R . . H14B H -0.0893 0.5057 0.3767 0.101 Uiso 1 1 calc R . . H14C H -0.0404 0.3489 0.4053 0.101 Uiso 1 1 calc R . . C15 C -0.0661(7) 0.1211(19) 0.2963(8) 0.060(4) Uani 1 1 d . . . H15A H -0.1056 0.0659 0.3201 0.089 Uiso 1 1 calc R . . H15B H -0.0224 0.0945 0.3253 0.089 Uiso 1 1 calc R . . H15C H -0.0632 0.0777 0.2448 0.089 Uiso 1 1 calc R . . C16 C 0.1381(8) 0.0999(16) 0.1335(8) 0.054(4) Uani 1 1 d . . . H16A H 0.1441 0.0862 0.0793 0.082 Uiso 1 1 calc R . . H16B H 0.0949 0.0420 0.1472 0.082 Uiso 1 1 calc R . . H16C H 0.1783 0.0486 0.1617 0.082 Uiso 1 1 calc R . . C17 C 0.2043(7) 0.4434(19) 0.1038(6) 0.052(3) Uani 1 1 d . . . C18 C 0.2022(9) 0.640(2) 0.1262(7) 0.067(4) Uani 1 1 d . . . H18A H 0.2384 0.7024 0.1000 0.100 Uiso 1 1 calc R . . H18B H 0.2109 0.6515 0.1807 0.100 Uiso 1 1 calc R . . H18C H 0.1560 0.6877 0.1116 0.100 Uiso 1 1 calc R . . C19 C 0.2772(6) 0.367(5) 0.1229(6) 0.079(5) Uani 1 1 d . . . H19A H 0.3123 0.4290 0.0946 0.118 Uiso 1 1 calc R . . H19B H 0.2775 0.2452 0.1093 0.118 Uiso 1 1 calc R . . H19C H 0.2885 0.3798 0.1770 0.118 Uiso 1 1 calc R . . C20 C 0.1884(9) 0.429(2) 0.0161(6) 0.082(6) Uani 1 1 d . . . H20A H 0.2256 0.4873 -0.0103 0.122 Uiso 1 1 calc R . . H20B H 0.1432 0.4836 0.0027 0.122 Uiso 1 1 calc R . . H20C H 0.1867 0.3074 0.0015 0.122 Uiso 1 1 calc R . . B1 B 0.0000 0.8661(17) 0.5000 0.121(3) Uiso 1 2 d SD . . F1 F 0.0000 1.0443(15) 0.5000 0.121(3) Uiso 1 2 d SD . . F2 F 0.0359(8) 0.8215(19) 0.4307(6) 0.121(3) Uiso 0.50 1 d PD . . F3 F 0.0307(9) 0.7889(18) 0.5580(6) 0.121(3) Uiso 0.50 1 d PD . . F4 F -0.0697(4) 0.8080(18) 0.4823(10) 0.121(3) Uiso 0.50 1 d PD . . B2 B 0.0000 0.857(2) 0.0000 0.119(3) Uiso 1 2 d SD . . F5 F -0.0074(8) 0.845(3) -0.0794(3) 0.119(3) Uiso 0.50 1 d PD . . F6 F -0.0137(9) 1.0261(18) 0.0206(10) 0.119(3) Uiso 0.50 1 d PD . . F7 F 0.0653(5) 0.805(2) 0.0246(9) 0.119(3) Uiso 0.50 1 d PD . . F8 F -0.0517(7) 0.749(2) 0.0291(10) 0.119(3) Uiso 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0354(14) 0.0355(19) 0.0350(12) -0.0033(11) -0.0050(11) 0.0014(12) P2 0.0442(13) 0.030(3) 0.0285(10) -0.0047(12) 0.0016(10) -0.0023(15) Rh1 0.0261(3) 0.0318(4) 0.0260(3) 0.0003(7) -0.0028(2) -0.0013(8) C1 0.032(8) 0.042(9) 0.032(7) -0.001(6) 0.006(6) -0.010(6) C2 0.058(11) 0.060(10) 0.035(8) 0.006(7) 0.000(7) -0.010(8) C3 0.067(12) 0.060(11) 0.056(10) 0.020(8) -0.007(8) 0.012(9) C4 0.075(10) 0.075(12) 0.071(9) 0.029(8) -0.008(9) 0.036(9) C5 0.030(7) 0.079(12) 0.047(7) 0.011(8) -0.001(6) 0.024(8) C6 0.035(6) 0.081(17) 0.047(6) -0.010(9) -0.002(5) -0.007(9) C7 0.043(7) 0.082(11) 0.036(6) 0.000(6) -0.003(5) -0.015(7) C8 0.059(11) 0.076(13) 0.038(8) -0.013(7) -0.011(8) -0.016(9) C9 0.047(5) 0.077(9) 0.032(4) 0.005(10) -0.009(4) 0.004(13) C10 0.057(6) 0.054(12) 0.032(4) -0.010(5) -0.010(4) -0.001(7) C11 0.058(8) 0.060(9) 0.072(8) 0.010(8) -0.004(7) 0.010(8) C12 0.031(5) 0.055(12) 0.068(6) -0.012(6) -0.007(5) -0.007(6) C13 0.033(5) 0.099(11) 0.085(7) 0.020(18) -0.006(5) -0.030(15) C14 0.044(5) 0.102(13) 0.057(6) 0.007(12) 0.015(5) 0.006(13) C15 0.052(8) 0.051(9) 0.076(9) -0.002(7) 0.002(7) -0.014(7) C16 0.072(10) 0.035(8) 0.056(7) -0.016(6) 0.002(7) 0.006(7) C17 0.054(7) 0.069(9) 0.035(5) -0.004(5) 0.015(5) -0.015(6) C18 0.100(12) 0.058(9) 0.044(6) 0.006(6) 0.021(7) -0.032(9) C19 0.062(7) 0.119(14) 0.057(6) -0.025(15) 0.017(5) -0.025(17) C20 0.118(12) 0.103(15) 0.026(5) -0.007(6) 0.016(6) -0.037(11) _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 P1 C11 1.831(15) . ? P1 C9 1.864(11) . ? P1 C12 1.866(13) . ? P1 Rh1 2.295(3) . ? P2 C16 1.803(12) . ? P2 C10 1.855(10) . ? P2 C17 1.866(13) . ? P2 Rh1 2.290(3) . ? Rh1 C5 2.194(13) . ? Rh1 C1 2.247(15) . ? Rh1 C6 2.249(15) . ? Rh1 C2 2.260(17) . ? C1 C2 1.364(17) . ? C1 C8 1.48(2) . ? C1 H1A 0.9800 . ? C2 C3 1.53(2) . ? C2 H2A 0.9800 . ? C3 C4 1.50(2) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.52(2) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.35(2) . ? C5 H5A 0.9800 . ? C6 C7 1.49(2) . ? C6 H6A 0.9800 . ? C7 C8 1.55(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.492(16) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C14 1.498(18) . ? C12 C13 1.524(15) . ? C12 C15 1.530(19) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C19 1.50(2) . ? C17 C20 1.544(15) . ? C17 C18 1.54(2) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? B1 F3 1.280(6) . ? B1 F3 1.280(6) 2_556 ? B1 F1 1.356(7) . ? B1 F4 1.395(6) 2_556 ? B1 F4 1.396(6) . ? B1 F2 1.448(6) 2_556 ? B1 F2 1.448(6) . ? F2 F3 1.293(16) 2_556 ? F2 F4 1.615(15) 2_556 ? F3 F4 1.046(17) 2_556 ? F3 F2 1.293(16) 2_556 ? F4 F3 1.046(17) 2_556 ? F4 F2 1.615(15) 2_556 ? B2 F7 1.334(6) . ? B2 F7 1.334(6) 2 ? B2 F6 1.364(7) . ? B2 F6 1.364(7) 2 ? B2 F8 1.381(7) 2 ? B2 F8 1.381(7) . ? B2 F5 1.384(6) 2 ? B2 F5 1.385(6) . ? F5 F7 1.507(16) 2 ? F5 F8 1.56(2) 2 ? F5 F6 1.75(3) 2 ? F6 F6 0.90(3) 2 ? F6 F5 1.75(3) 2 ? F7 F8 1.046(19) 2 ? F7 F5 1.507(16) 2 ? F8 F7 1.046(19) 2 ? F8 F5 1.56(2) 2 ? 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 C11 P1 C9 104.2(10) . . ? C11 P1 C12 104.3(7) . . ? C9 P1 C12 103.1(6) . . ? C11 P1 Rh1 110.2(4) . . ? C9 P1 Rh1 108.7(4) . . ? C12 P1 Rh1 124.4(4) . . ? C16 P2 C10 102.7(6) . . ? C16 P2 C17 106.8(7) . . ? C10 P2 C17 102.2(6) . . ? C16 P2 Rh1 109.6(5) . . ? C10 P2 Rh1 110.1(4) . . ? C17 P2 Rh1 123.4(4) . . ? C5 Rh1 C1 95.3(6) . . ? C5 Rh1 C6 35.4(6) . . ? C1 Rh1 C6 80.3(6) . . ? C5 Rh1 C2 79.5(7) . . ? C1 Rh1 C2 35.2(4) . . ? C6 Rh1 C2 85.4(7) . . ? C5 Rh1 P2 92.1(4) . . ? C1 Rh1 P2 165.2(4) . . ? C6 Rh1 P2 98.7(5) . . ? C2 Rh1 P2 159.5(5) . . ? C5 Rh1 P1 163.4(4) . . ? C1 Rh1 P1 92.4(4) . . ? C6 Rh1 P1 161.1(4) . . ? C2 Rh1 P1 98.7(6) . . ? P2 Rh1 P1 83.92(10) . . ? C2 C1 C8 124(2) . . ? C2 C1 Rh1 72.9(12) . . ? C8 C1 Rh1 106.2(12) . . ? C2 C1 H1A 114.9 . . ? C8 C1 H1A 114.9 . . ? Rh1 C1 H1A 114.9 . . ? C1 C2 C3 127(2) . . ? C1 C2 Rh1 71.9(12) . . ? C3 C2 Rh1 110.4(14) . . ? C1 C2 H2A 113.4 . . ? C3 C2 H2A 113.4 . . ? Rh1 C2 H2A 113.4 . . ? C4 C3 C2 112.1(14) . . ? C4 C3 H3A 109.2 . . ? C2 C3 H3A 109.2 . . ? C4 C3 H3B 109.2 . . ? C2 C3 H3B 109.2 . . ? H3A C3 H3B 107.9 . . ? C3 C4 C5 112.7(14) . . ? C3 C4 H4A 109.0 . . ? C5 C4 H4A 109.0 . . ? C3 C4 H4B 109.0 . . ? C5 C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? C6 C5 C4 128.0(18) . . ? C6 C5 Rh1 74.5(10) . . ? C4 C5 Rh1 106.8(10) . . ? C6 C5 H5A 113.2 . . ? C4 C5 H5A 113.2 . . ? Rh1 C5 H5A 113.2 . . ? C5 C6 C7 125.9(18) . . ? C5 C6 Rh1 70.1(10) . . ? C7 C6 Rh1 111.1(11) . . ? C5 C6 H6A 113.8 . . ? C7 C6 H6A 113.8 . . ? Rh1 C6 H6A 113.8 . . ? C6 C7 C8 113.7(11) . . ? C6 C7 H7A 108.8 . . ? C8 C7 H7A 108.8 . . ? C6 C7 H7B 108.8 . . ? C8 C7 H7B 108.8 . . ? H7A C7 H7B 107.7 . . ? C1 C8 C7 114.9(14) . . ? C1 C8 H8A 108.5 . . ? C7 C8 H8A 108.5 . . ? C1 C8 H8B 108.5 . . ? C7 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C10 C9 P1 110.0(10) . . ? C10 C9 H9A 109.7 . . ? P1 C9 H9A 109.7 . . ? C10 C9 H9B 109.7 . . ? P1 C9 H9B 109.7 . . ? H9A C9 H9B 108.2 . . ? C9 C10 P2 109.3(8) . . ? C9 C10 H10A 109.8 . . ? P2 C10 H10A 109.8 . . ? C9 C10 H10B 109.8 . . ? P2 C10 H10B 109.8 . . ? H10A C10 H10B 108.3 . . ? P1 C11 H11A 109.5 . . ? P1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? P1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C14 C12 C13 108.9(12) . . ? C14 C12 C15 107.3(15) . . ? C13 C12 C15 109.6(14) . . ? C14 C12 P1 112.5(10) . . ? C13 C12 P1 111.3(9) . . ? C15 C12 P1 107.1(9) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? P2 C16 H16A 109.5 . . ? P2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? P2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19 C17 C20 108.6(12) . . ? C19 C17 C18 110.4(15) . . ? C20 C17 C18 108.1(11) . . ? C19 C17 P2 112.3(12) . . ? C20 C17 P2 110.2(9) . . ? C18 C17 P2 107.1(9) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? F3 B1 F3 125.4(11) . 2_556 ? F3 B1 F1 117.3(6) . . ? F3 B1 F1 117.3(6) 2_556 . ? F3 B1 F4 45.8(7) . 2_556 ? F3 B1 F4 114.0(6) 2_556 2_556 ? F1 B1 F4 108.4(5) . 2_556 ? F3 B1 F4 114.0(6) . . ? F3 B1 F4 45.8(7) 2_556 . ? F1 B1 F4 108.5(5) . . ? F4 B1 F4 143.1(10) 2_556 . ? F3 B1 F2 56.2(7) . 2_556 ? F3 B1 F2 110.0(5) 2_556 2_556 ? F1 B1 F2 103.5(5) . 2_556 ? F4 B1 F2 102.0(5) 2_556 2_556 ? F4 B1 F2 69.2(6) . 2_556 ? F3 B1 F2 110.0(5) . . ? F3 B1 F2 56.2(7) 2_556 . ? F1 B1 F2 103.5(5) . . ? F4 B1 F2 69.2(6) 2_556 . ? F4 B1 F2 102.0(5) . . ? F2 B1 F2 152.9(10) 2_556 . ? F3 F2 B1 55.3(5) 2_556 . ? F3 F2 F4 100.5(10) 2_556 2_556 ? B1 F2 F4 53.9(4) . 2_556 ? F4 F3 B1 72.9(6) 2_556 . ? F4 F3 F2 141.4(8) 2_556 2_556 ? B1 F3 F2 68.5(5) . 2_556 ? F3 F4 B1 61.3(6) 2_556 . ? F3 F4 F2 112.6(11) 2_556 2_556 ? B1 F4 F2 57.0(4) . 2_556 ? F7 B2 F7 145.5(14) . 2 ? F7 B2 F6 112.1(6) . . ? F7 B2 F6 100.6(12) 2 . ? F7 B2 F6 100.6(12) . 2 ? F7 B2 F6 112.1(6) 2 2 ? F6 B2 F6 38.7(15) . 2 ? F7 B2 F8 45.3(9) . 2 ? F7 B2 F8 110.6(6) 2 2 ? F6 B2 F8 143.1(13) . 2 ? F6 B2 F8 108.6(5) 2 2 ? F7 B2 F8 110.6(6) . . ? F7 B2 F8 45.3(9) 2 . ? F6 B2 F8 108.6(5) . . ? F6 B2 F8 143.1(13) 2 . ? F8 B2 F8 107.3(15) 2 . ? F7 B2 F5 67.3(7) . 2 ? F7 B2 F5 110.4(5) 2 2 ? F6 B2 F5 78.9(15) . 2 ? F6 B2 F5 108.2(5) 2 2 ? F8 B2 F5 106.9(5) 2 2 ? F8 B2 F5 68.6(10) . 2 ? F7 B2 F5 110.4(5) . . ? F7 B2 F5 67.3(7) 2 . ? F6 B2 F5 108.2(5) . . ? F6 B2 F5 78.9(15) 2 . ? F8 B2 F5 68.6(10) 2 . ? F8 B2 F5 106.9(5) . . ? F5 B2 F5 172.7(17) 2 . ? B2 F5 F7 54.7(4) . 2 ? B2 F5 F8 55.6(6) . 2 ? F7 F5 F8 93.5(12) 2 2 ? B2 F5 F6 50.0(8) . 2 ? F7 F5 F6 86.6(9) 2 2 ? F8 F5 F6 84.6(7) 2 2 ? F6 F6 B2 70.7(8) 2 . ? F6 F6 F5 110.1(14) 2 2 ? B2 F6 F5 51.1(8) . 2 ? F8 F7 B2 69.7(7) 2 . ? F8 F7 F5 119.8(13) 2 2 ? B2 F7 F5 57.9(5) . 2 ? F7 F8 B2 65.0(6) 2 . ? F7 F8 F5 116.6(10) 2 2 ? B2 F8 F5 55.8(6) . 2 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 P2 Rh1 C5 60.8(7) . . . . ? C10 P2 Rh1 C5 173.0(6) . . . . ? C17 P2 Rh1 C5 -66.2(7) . . . . ? C16 P2 Rh1 C1 -179.1(18) . . . . ? C10 P2 Rh1 C1 -66.8(19) . . . . ? C17 P2 Rh1 C1 53.9(18) . . . . ? C16 P2 Rh1 C6 95.8(7) . . . . ? C10 P2 Rh1 C6 -152.0(6) . . . . ? C17 P2 Rh1 C6 -31.2(7) . . . . ? C16 P2 Rh1 C2 -4.5(17) . . . . ? C10 P2 Rh1 C2 107.8(17) . . . . ? C17 P2 Rh1 C2 -131.5(17) . . . . ? C16 P2 Rh1 P1 -103.1(5) . . . . ? C10 P2 Rh1 P1 9.2(5) . . . . ? C17 P2 Rh1 P1 129.9(6) . . . . ? C11 P1 Rh1 C5 -177.8(16) . . . . ? C9 P1 Rh1 C5 -64.2(18) . . . . ? C12 P1 Rh1 C5 57.4(16) . . . . ? C11 P1 Rh1 C1 64.8(7) . . . . ? C9 P1 Rh1 C1 178.4(10) . . . . ? C12 P1 Rh1 C1 -60.0(6) . . . . ? C11 P1 Rh1 C6 -1.7(16) . . . . ? C9 P1 Rh1 C6 111.9(18) . . . . ? C12 P1 Rh1 C6 -126.5(15) . . . . ? C11 P1 Rh1 C2 99.6(7) . . . . ? C9 P1 Rh1 C2 -146.8(10) . . . . ? C12 P1 Rh1 C2 -25.2(7) . . . . ? C11 P1 Rh1 P2 -100.9(5) . . . . ? C9 P1 Rh1 P2 12.7(9) . . . . ? C12 P1 Rh1 P2 134.3(5) . . . . ? C5 Rh1 C1 C2 -63.5(15) . . . . ? C6 Rh1 C1 C2 -95.7(16) . . . . ? P2 Rh1 C1 C2 176.7(8) . . . . ? P1 Rh1 C1 C2 101.8(15) . . . . ? C5 Rh1 C1 C8 58.3(13) . . . . ? C6 Rh1 C1 C8 26.1(12) . . . . ? C2 Rh1 C1 C8 122(2) . . . . ? P2 Rh1 C1 C8 -61(2) . . . . ? P1 Rh1 C1 C8 -136.4(11) . . . . ? C8 C1 C2 C3 4(4) . . . . ? Rh1 C1 C2 C3 102(2) . . . . ? C8 C1 C2 Rh1 -98.2(19) . . . . ? C5 Rh1 C2 C1 115.0(15) . . . . ? C6 Rh1 C2 C1 79.8(15) . . . . ? P2 Rh1 C2 C1 -177.6(6) . . . . ? P1 Rh1 C2 C1 -81.7(14) . . . . ? C5 Rh1 C2 C3 -8.3(13) . . . . ? C1 Rh1 C2 C3 -123(2) . . . . ? C6 Rh1 C2 C3 -43.6(13) . . . . ? P2 Rh1 C2 C3 59(2) . . . . ? P1 Rh1 C2 C3 155.0(12) . . . . ? C1 C2 C3 C4 -97(3) . . . . ? Rh1 C2 C3 C4 -15(2) . . . . ? C2 C3 C4 C5 42(2) . . . . ? C3 C4 C5 C6 36(2) . . . . ? C3 C4 C5 Rh1 -47.6(17) . . . . ? C1 Rh1 C5 C6 -65.1(13) . . . . ? C2 Rh1 C5 C6 -96.8(14) . . . . ? P2 Rh1 C5 C6 102.1(13) . . . . ? P1 Rh1 C5 C6 177.8(8) . . . . ? C1 Rh1 C5 C4 60.6(11) . . . . ? C6 Rh1 C5 C4 125.7(19) . . . . ? C2 Rh1 C5 C4 28.9(11) . . . . ? P2 Rh1 C5 C4 -132.2(10) . . . . ? P1 Rh1 C5 C4 -56(2) . . . . ? C4 C5 C6 C7 3(3) . . . . ? Rh1 C5 C6 C7 102.1(17) . . . . ? C4 C5 C6 Rh1 -99.4(16) . . . . ? C1 Rh1 C6 C5 113.6(13) . . . . ? C2 Rh1 C6 C5 78.4(13) . . . . ? P2 Rh1 C6 C5 -81.3(12) . . . . ? P1 Rh1 C6 C5 -178.1(7) . . . . ? C5 Rh1 C6 C7 -121.9(19) . . . . ? C1 Rh1 C6 C7 -8.4(11) . . . . ? C2 Rh1 C6 C7 -43.5(12) . . . . ? P2 Rh1 C6 C7 156.7(10) . . . . ? P1 Rh1 C6 C7 60(2) . . . . ? C5 C6 C7 C8 -91(2) . . . . ? Rh1 C6 C7 C8 -10.9(18) . . . . ? C2 C1 C8 C7 39(3) . . . . ? Rh1 C1 C8 C7 -41.1(17) . . . . ? C6 C7 C8 C1 36(2) . . . . ? C11 P1 C9 C10 79.0(16) . . . . ? C12 P1 C9 C10 -172.3(14) . . . . ? Rh1 P1 C9 C10 -38.5(18) . . . . ? P1 C9 C10 P2 46.1(18) . . . . ? C16 P2 C10 C9 81.3(14) . . . . ? C17 P2 C10 C9 -168.1(13) . . . . ? Rh1 P2 C10 C9 -35.3(14) . . . . ? C11 P1 C12 C14 -62.1(13) . . . . ? C9 P1 C12 C14 -170.8(14) . . . . ? Rh1 P1 C12 C14 65.2(13) . . . . ? C11 P1 C12 C13 60.5(14) . . . . ? C9 P1 C12 C13 -48.2(15) . . . . ? Rh1 P1 C12 C13 -172.2(12) . . . . ? C11 P1 C12 C15 -179.8(8) . . . . ? C9 P1 C12 C15 71.6(11) . . . . ? Rh1 P1 C12 C15 -52.5(8) . . . . ? C16 P2 C17 C19 -56.0(12) . . . . ? C10 P2 C17 C19 -163.5(12) . . . . ? Rh1 P2 C17 C19 72.2(12) . . . . ? C16 P2 C17 C20 65.2(11) . . . . ? C10 P2 C17 C20 -42.3(12) . . . . ? Rh1 P2 C17 C20 -166.6(9) . . . . ? C16 P2 C17 C18 -177.4(8) . . . . ? C10 P2 C17 C18 75.1(9) . . . . ? Rh1 P2 C17 C18 -49.2(10) . . . . ? F3 B1 F2 F3 119.9(13) . . . 2_556 ? F1 B1 F2 F3 -114.0(7) . . . 2_556 ? F4 B1 F2 F3 141.2(9) 2_556 . . 2_556 ? F4 B1 F2 F3 -1.4(11) . . . 2_556 ? F2 B1 F2 F3 66.0(7) 2_556 . . 2_556 ? F3 B1 F2 F4 -21.2(10) . . . 2_556 ? F3 B1 F2 F4 -141.2(9) 2_556 . . 2_556 ? F1 B1 F2 F4 104.9(5) . . . 2_556 ? F4 B1 F2 F4 -142.6(10) . . . 2_556 ? F2 B1 F2 F4 -75.1(5) 2_556 . . 2_556 ? F3 B1 F3 F4 90.3(9) 2_556 . . 2_556 ? F1 B1 F3 F4 -89.7(9) . . . 2_556 ? F4 B1 F3 F4 142.0(12) . . . 2_556 ? F2 B1 F3 F4 -178.1(14) 2_556 . . 2_556 ? F2 B1 F3 F4 28.2(12) . . . 2_556 ? F3 B1 F3 F2 -91.6(7) 2_556 . . 2_556 ? F1 B1 F3 F2 88.4(7) . . . 2_556 ? F4 B1 F3 F2 178.1(14) 2_556 . . 2_556 ? F4 B1 F3 F2 -39.9(11) . . . 2_556 ? F2 B1 F3 F2 -153.7(10) . . . 2_556 ? F3 B1 F4 F3 -116.9(14) . . . 2_556 ? F1 B1 F4 F3 110.5(9) . . . 2_556 ? F4 B1 F4 F3 -69.5(9) 2_556 . . 2_556 ? F2 B1 F4 F3 -151.7(12) 2_556 . . 2_556 ? F2 B1 F4 F3 1.6(12) . . . 2_556 ? F3 B1 F4 F2 34.8(10) . . . 2_556 ? F3 B1 F4 F2 151.7(12) 2_556 . . 2_556 ? F1 B1 F4 F2 -97.9(5) . . . 2_556 ? F4 B1 F4 F2 82.1(5) 2_556 . . 2_556 ? F2 B1 F4 F2 153.3(10) . . . 2_556 ? F7 B2 F5 F7 142.9(15) . . . 2 ? F6 B2 F5 F7 -94.2(14) . . . 2 ? F6 B2 F5 F7 -119.8(9) 2 . . 2 ? F8 B2 F5 F7 125.0(12) 2 . . 2 ? F8 B2 F5 F7 22.6(13) . . . 2 ? F5 B2 F5 F7 72.8(9) 2 . . 2 ? F7 B2 F5 F8 17.9(14) . . . 2 ? F7 B2 F5 F8 -125.0(12) 2 . . 2 ? F6 B2 F5 F8 140.8(14) . . . 2 ? F6 B2 F5 F8 115.2(8) 2 . . 2 ? F8 B2 F5 F8 -102.4(15) . . . 2 ? F5 B2 F5 F8 -52.2(9) 2 . . 2 ? F7 B2 F5 F6 -97.3(13) . . . 2 ? F7 B2 F5 F6 119.8(9) 2 . . 2 ? F6 B2 F5 F6 25.7(15) . . . 2 ? F8 B2 F5 F6 -115.2(8) 2 . . 2 ? F8 B2 F5 F6 142.4(13) . . . 2 ? F5 B2 F5 F6 -167.4(7) 2 . . 2 ? F7 B2 F6 F6 79(2) . . . 2 ? F7 B2 F6 F6 -112.3(18) 2 . . 2 ? F8 B2 F6 F6 35(3) 2 . . 2 ? F8 B2 F6 F6 -158(2) . . . 2 ? F5 B2 F6 F6 139(2) 2 . . 2 ? F5 B2 F6 F6 -43(2) . . . 2 ? F7 B2 F6 F5 -59.8(8) . . . 2 ? F7 B2 F6 F5 108.9(6) 2 . . 2 ? F6 B2 F6 F5 -139(2) 2 . . 2 ? F8 B2 F6 F5 -103.4(19) 2 . . 2 ? F8 B2 F6 F5 62.7(7) . . . 2 ? F5 B2 F6 F5 178.3(4) . . . 2 ? F7 B2 F7 F8 55.6(13) 2 . . 2 ? F6 B2 F7 F8 -144.4(18) . . . 2 ? F6 B2 F7 F8 -105.7(13) 2 . . 2 ? F8 B2 F7 F8 94(2) . . . 2 ? F5 B2 F7 F8 148.9(16) 2 . . 2 ? F5 B2 F7 F8 -24(2) . . . 2 ? F7 B2 F7 F5 -93.3(9) 2 . . 2 ? F6 B2 F7 F5 66.8(16) . . . 2 ? F6 B2 F7 F5 105.4(6) 2 . . 2 ? F8 B2 F7 F5 -148.9(16) 2 . . 2 ? F8 B2 F7 F5 -54.6(16) . . . 2 ? F5 B2 F7 F5 -172.6(17) . . . 2 ? F7 B2 F8 F7 -150.1(15) . . . 2 ? F6 B2 F8 F7 86.6(16) . . . 2 ? F6 B2 F8 F7 64(2) 2 . . 2 ? F8 B2 F8 F7 -102.1(14) 2 . . 2 ? F5 B2 F8 F7 156.1(19) 2 . . 2 ? F5 B2 F8 F7 -29.9(16) . . . 2 ? F7 B2 F8 F5 53.8(13) . . . 2 ? F7 B2 F8 F5 -156.1(19) 2 . . 2 ? F6 B2 F8 F5 -69.5(14) . . . 2 ? F6 B2 F8 F5 -92.0(13) 2 . . 2 ? F8 B2 F8 F5 101.8(7) 2 . . 2 ? F5 B2 F8 F5 174.0(14) . . . 2 ? _diffrn_measured_fraction_theta_max 0.887 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.885 _refine_diff_density_max 1.398 _refine_diff_density_min -0.658 _refine_diff_density_rms 0.112 # Attachment '- final ccdc793500.CIF' #====================================================================== data_ks1168_TangPHOS_NBD _database_code_depnum_ccdc_archive 'CCDC 793506' #TrackingRef '- final ccdc793500.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H48 B F4 O P2 Rh' _chemical_formula_weight 640.31 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.7263(19) _cell_length_b 14.776(3) _cell_length_c 10.458(2) _cell_angle_alpha 90.00 _cell_angle_beta 107.72(3) _cell_angle_gamma 90.00 _cell_volume 1431.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 10883 _cell_measurement_theta_min 2.01 _cell_measurement_theta_max 27.26 _exptl_crystal_description 'part of prism' _exptl_crystal_colour red _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.367 _exptl_crystal_size_min 0.250 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.485 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 668 _exptl_absorpt_coefficient_mu 0.754 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7021 _exptl_absorpt_correction_T_max 0.8779 _exptl_absorpt_process_details 'X-SHAPE and X-RED32 (Stoe & Cie, 2005)' _exptl_special_details ; ? ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 30 _diffrn_source_power 1.50 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_ambient_temperature 150(2) _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 120 mm ; _diffrn_reflns_number 21863 _diffrn_reflns_av_R_equivalents 0.0203 _diffrn_reflns_av_sigmaI/netI 0.0143 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 26.50 _reflns_number_total 5946 _reflns_number_gt 5873 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-AREA (Stoe & Cie, 2005)' _computing_cell_refinement X-AREA _computing_data_reduction 'X-RED (Stoe & Cie, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.1294P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.020(14) _refine_ls_number_reflns 5946 _refine_ls_number_parameters 325 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0187 _refine_ls_R_factor_gt 0.0184 _refine_ls_wR_factor_ref 0.0501 _refine_ls_wR_factor_gt 0.0500 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.748641(12) 0.056297(11) 0.732776(12) 0.01806(4) Uani 1 1 d . . . P1 P 0.88656(5) 0.18410(3) 0.74524(4) 0.01634(9) Uani 1 1 d . . . P2 P 0.66782(5) 0.12592(3) 0.89247(5) 0.01747(9) Uani 1 1 d . . . C1 C 0.7048(2) 0.00894(13) 0.5252(2) 0.0237(4) Uani 1 1 d . . . H1A H 0.6987 0.0508 0.4485 0.028 Uiso 1 1 calc R . . C2 C 0.8322(2) -0.03027(13) 0.6005(2) 0.0236(4) Uani 1 1 d . . . H2A H 0.9269 -0.0196 0.5839 0.028 Uiso 1 1 calc R . . C3 C 0.7903(2) -0.12109(13) 0.6507(2) 0.0253(4) Uani 1 1 d . . . H3A H 0.8686 -0.1670 0.6842 0.030 Uiso 1 1 calc R . . C4 C 0.7098(2) -0.09001(13) 0.7488(2) 0.0262(4) Uani 1 1 d . . . H4A H 0.7209 -0.1208 0.8366 0.031 Uiso 1 1 calc R . . C5 C 0.5824(2) -0.05165(12) 0.6734(2) 0.0245(4) Uani 1 1 d . . . H5A H 0.4923 -0.0520 0.7006 0.029 Uiso 1 1 calc R . . C6 C 0.5826(2) -0.05673(13) 0.5268(2) 0.0255(4) Uani 1 1 d . . . H6A H 0.4878 -0.0486 0.4557 0.031 Uiso 1 1 calc R . . C7 C 0.6611(2) -0.14783(14) 0.5291(2) 0.0292(4) Uani 1 1 d . . . H7A H 0.6064 -0.2001 0.5476 0.035 Uiso 1 1 calc R . . H7B H 0.6887 -0.1586 0.4467 0.035 Uiso 1 1 calc R . . C8 C 1.0778(2) 0.16571(13) 0.8418(2) 0.0245(4) Uani 1 1 d . . . H8A H 1.0891 0.1090 0.8944 0.029 Uiso 1 1 calc R . . H8B H 1.1381 0.1619 0.7809 0.029 Uiso 1 1 calc R . . C9 C 1.1216(2) 0.24760(15) 0.9355(2) 0.0262(4) Uani 1 1 d . . . H9A H 1.2073 0.2330 1.0123 0.031 Uiso 1 1 calc R . . H9B H 1.1451 0.2998 0.8866 0.031 Uiso 1 1 calc R . . C10 C 0.9929(2) 0.26986(16) 0.9847(2) 0.0282(4) Uani 1 1 d . . . H10A H 1.0066 0.3302 1.0280 0.034 Uiso 1 1 calc R . . H10B H 0.9854 0.2245 1.0519 0.034 Uiso 1 1 calc R . . C11 C 0.85365(19) 0.26940(12) 0.86479(19) 0.0196(3) Uani 1 1 d . . . H11A H 0.8415 0.3303 0.8210 0.023 Uiso 1 1 calc R . . C12 C 0.71944(19) 0.24835(12) 0.90598(19) 0.0202(3) Uani 1 1 d . . . H12A H 0.7366 0.2684 1.0009 0.024 Uiso 1 1 calc R . . C13 C 0.5820(2) 0.29470(14) 0.8170(2) 0.0293(4) Uani 1 1 d . . . H13A H 0.5845 0.3602 0.8372 0.035 Uiso 1 1 calc R . . H13B H 0.5743 0.2870 0.7210 0.035 Uiso 1 1 calc R . . C14 C 0.4541(2) 0.25032(15) 0.8471(2) 0.0287(4) Uani 1 1 d . . . H14A H 0.3624 0.2714 0.7828 0.034 Uiso 1 1 calc R . . H14B H 0.4536 0.2657 0.9391 0.034 Uiso 1 1 calc R . . C15 C 0.4708(2) 0.14789(14) 0.8337(2) 0.0276(4) Uani 1 1 d . . . H15A H 0.4288 0.1286 0.7391 0.033 Uiso 1 1 calc R . . H15B H 0.4218 0.1146 0.8896 0.033 Uiso 1 1 calc R . . C16 C 0.8893(2) 0.24511(13) 0.58940(19) 0.0210(4) Uani 1 1 d . . . C17 C 0.7335(2) 0.27331(15) 0.5134(2) 0.0257(4) Uani 1 1 d . . . H17A H 0.7321 0.3055 0.4311 0.039 Uiso 1 1 calc R . . H17B H 0.6967 0.3131 0.5704 0.039 Uiso 1 1 calc R . . H17C H 0.6726 0.2193 0.4903 0.039 Uiso 1 1 calc R . . C18 C 0.9856(2) 0.32993(13) 0.6189(2) 0.0268(4) Uani 1 1 d . . . H18A H 0.9833 0.3592 0.5342 0.040 Uiso 1 1 calc R . . H18B H 1.0850 0.3125 0.6675 0.040 Uiso 1 1 calc R . . H18C H 0.9499 0.3722 0.6737 0.040 Uiso 1 1 calc R . . C19 C 0.9478(2) 0.18107(15) 0.5033(2) 0.0278(4) Uani 1 1 d . . . H19A H 0.9497 0.2123 0.4213 0.042 Uiso 1 1 calc R . . H19B H 0.8852 0.1277 0.4796 0.042 Uiso 1 1 calc R . . H19C H 1.0457 0.1621 0.5540 0.042 Uiso 1 1 calc R . . C20 C 0.7028(2) 0.07666(13) 1.0638(2) 0.0298(5) Uani 1 1 d . . . C21 C 0.6470(4) 0.1391(2) 1.1538(3) 0.0576(9) Uani 1 1 d . . . H21A H 0.6669 0.1118 1.2430 0.086 Uiso 1 1 calc R . . H21B H 0.5427 0.1476 1.1143 0.086 Uiso 1 1 calc R . . H21C H 0.6957 0.1978 1.1617 0.086 Uiso 1 1 calc R . . C22 C 0.6242(3) -0.01400(16) 1.0517(2) 0.0372(5) Uani 1 1 d . . . H22A H 0.6421 -0.0406 1.1411 0.056 Uiso 1 1 calc R . . H22B H 0.6597 -0.0550 0.9952 0.056 Uiso 1 1 calc R . . H22C H 0.5203 -0.0044 1.0110 0.056 Uiso 1 1 calc R . . C23 C 0.8631(3) 0.0594(3) 1.1241(3) 0.0781(12) Uani 1 1 d . . . H23A H 0.8820 0.0334 1.2140 0.117 Uiso 1 1 calc R . . H23B H 0.9158 0.1165 1.1302 0.117 Uiso 1 1 calc R . . H23C H 0.8953 0.0170 1.0670 0.117 Uiso 1 1 calc R . . B1 B 0.7756(3) 0.41403(17) 0.1929(2) 0.0298(5) Uani 1 1 d . . . F1 F 0.63667(17) 0.37839(14) 0.1611(2) 0.0595(5) Uani 1 1 d . . . F2 F 0.86975(15) 0.34401(10) 0.24151(16) 0.0416(3) Uani 1 1 d . . . F3 F 0.7980(3) 0.45011(11) 0.08007(17) 0.0707(6) Uani 1 1 d . . . F4 F 0.7940(2) 0.48088(11) 0.28979(16) 0.0503(4) Uani 1 1 d . . . O1 O 0.75672(17) 0.48572(11) 0.69883(18) 0.0310(3) Uani 1 1 d . . . C31 C 0.7132(3) 0.5493(2) 0.7806(2) 0.0414(5) Uani 1 1 d . . . H31A H 0.7829 0.5498 0.8721 0.050 Uiso 1 1 calc R . . H31B H 0.6170 0.5330 0.7875 0.050 Uiso 1 1 calc R . . C32 C 0.7076(4) 0.64074(18) 0.7171(3) 0.0417(6) Uani 1 1 d . . . H32A H 0.7959 0.6760 0.7610 0.050 Uiso 1 1 calc R . . H32B H 0.6223 0.6754 0.7223 0.050 Uiso 1 1 calc R . . C33 C 0.6970(2) 0.61916(15) 0.5724(2) 0.0295(4) Uani 1 1 d . . . H33A H 0.5954 0.6108 0.5168 0.035 Uiso 1 1 calc R . . H33B H 0.7417 0.6672 0.5324 0.035 Uiso 1 1 calc R . . C34 C 0.7808(2) 0.53177(13) 0.5877(2) 0.0285(4) Uani 1 1 d . . . H34A H 0.7461 0.4948 0.5052 0.034 Uiso 1 1 calc R . . H34B H 0.8849 0.5442 0.6051 0.034 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01956(6) 0.01627(6) 0.01954(6) -0.00037(7) 0.00772(4) -0.00172(5) P1 0.01565(19) 0.0167(2) 0.0178(2) 0.00007(16) 0.00668(16) -0.00004(15) P2 0.0160(2) 0.0203(2) 0.0165(2) 0.00067(16) 0.00559(16) -0.00153(16) C1 0.0279(9) 0.0235(9) 0.0203(9) -0.0041(7) 0.0083(7) -0.0012(7) C2 0.0246(9) 0.0237(9) 0.0244(9) -0.0056(7) 0.0102(8) 0.0008(7) C3 0.0219(9) 0.0185(9) 0.0328(10) -0.0032(7) 0.0042(8) 0.0023(7) C4 0.0318(10) 0.0167(9) 0.0290(10) 0.0026(7) 0.0077(8) -0.0040(8) C5 0.0226(9) 0.0171(9) 0.0347(10) -0.0017(7) 0.0099(8) -0.0055(7) C6 0.0218(9) 0.0212(9) 0.0289(10) -0.0027(7) 0.0011(7) 0.0009(7) C7 0.0282(10) 0.0225(9) 0.0334(11) -0.0070(8) 0.0044(9) 0.0000(8) C8 0.0194(8) 0.0260(9) 0.0287(10) 0.0018(8) 0.0081(8) 0.0037(7) C9 0.0193(8) 0.0330(10) 0.0254(9) -0.0006(8) 0.0057(7) -0.0039(7) C10 0.0217(9) 0.0374(10) 0.0262(10) -0.0065(8) 0.0083(8) -0.0065(8) C11 0.0207(8) 0.0187(8) 0.0217(9) -0.0013(7) 0.0102(7) -0.0011(6) C12 0.0205(8) 0.0208(9) 0.0212(9) -0.0006(7) 0.0094(7) -0.0003(7) C13 0.0244(10) 0.0310(11) 0.0359(11) 0.0096(8) 0.0141(9) 0.0069(8) C14 0.0199(9) 0.0372(11) 0.0307(10) 0.0045(8) 0.0100(8) 0.0060(8) C15 0.0148(8) 0.0386(11) 0.0282(10) -0.0036(8) 0.0046(7) -0.0013(7) C16 0.0215(8) 0.0227(9) 0.0212(9) 0.0032(7) 0.0101(7) 0.0002(7) C17 0.0265(10) 0.0290(10) 0.0229(10) 0.0067(8) 0.0095(8) 0.0024(8) C18 0.0289(10) 0.0239(9) 0.0309(10) 0.0030(8) 0.0140(8) -0.0053(8) C19 0.0315(10) 0.0319(10) 0.0261(10) 0.0002(8) 0.0180(8) -0.0010(8) C20 0.0355(10) 0.0316(13) 0.0193(8) 0.0069(7) 0.0039(7) -0.0125(8) C21 0.113(3) 0.0415(14) 0.0265(13) -0.0019(10) 0.0332(15) -0.0174(15) C22 0.0524(14) 0.0306(11) 0.0321(11) 0.0050(9) 0.0181(10) -0.0131(10) C23 0.0378(13) 0.108(3) 0.0669(19) 0.061(2) -0.0159(12) -0.0207(18) B1 0.0359(12) 0.0298(12) 0.0227(10) -0.0002(9) 0.0075(9) 0.0046(9) F1 0.0287(8) 0.0730(11) 0.0689(11) -0.0082(9) 0.0029(7) 0.0075(7) F2 0.0311(7) 0.0416(8) 0.0485(8) 0.0057(6) 0.0067(6) 0.0085(6) F3 0.143(2) 0.0433(9) 0.0363(9) 0.0045(7) 0.0433(11) -0.0109(11) F4 0.0747(10) 0.0434(9) 0.0359(8) -0.0124(7) 0.0214(7) 0.0021(8) O1 0.0393(9) 0.0251(8) 0.0314(8) 0.0055(7) 0.0149(7) 0.0024(6) C31 0.0630(13) 0.0369(12) 0.0310(10) 0.0051(12) 0.0243(9) 0.0067(14) C32 0.0601(15) 0.0306(13) 0.0358(13) -0.0030(10) 0.0170(12) 0.0052(12) C33 0.0342(10) 0.0247(9) 0.0317(11) 0.0049(8) 0.0131(9) 0.0014(8) C34 0.0317(10) 0.0274(11) 0.0281(10) 0.0042(7) 0.0116(8) 0.0033(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C1 2.196(2) . ? Rh1 C4 2.2097(19) . ? Rh1 C2 2.2124(19) . ? Rh1 C5 2.2212(18) . ? Rh1 P2 2.2944(6) . ? Rh1 P1 2.2969(6) . ? P1 C8 1.847(2) . ? P1 C16 1.8698(19) . ? P1 C11 1.8702(19) . ? P2 C15 1.854(2) . ? P2 C20 1.867(2) . ? P2 C12 1.8712(19) . ? C1 C2 1.378(3) . ? C1 C6 1.538(3) . ? C1 H1A 1.0000 . ? C2 C3 1.541(3) . ? C2 H2A 1.0000 . ? C3 C4 1.538(3) . ? C3 C7 1.542(3) . ? C3 H3A 1.0000 . ? C4 C5 1.373(3) . ? C4 H4A 1.0000 . ? C5 C6 1.536(3) . ? C5 H5A 1.0000 . ? C6 C7 1.544(3) . ? C6 H6A 1.0000 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.533(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.526(3) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.541(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.526(3) . ? C11 H11A 1.0000 . ? C12 C13 1.538(3) . ? C12 H12A 1.0000 . ? C13 C14 1.521(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.533(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C19 1.530(3) . ? C16 C18 1.538(3) . ? C16 C17 1.539(3) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C23 1.515(3) . ? C20 C22 1.529(3) . ? C20 C21 1.530(4) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? B1 F3 1.372(3) . ? B1 F2 1.372(3) . ? B1 F4 1.387(3) . ? B1 F1 1.393(3) . ? O1 C31 1.420(3) . ? O1 C34 1.426(3) . ? C31 C32 1.499(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.518(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.509(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Rh1 C4 77.12(8) . . ? C1 Rh1 C2 36.44(7) . . ? C4 Rh1 C2 65.53(8) . . ? C1 Rh1 C5 65.73(8) . . ? C4 Rh1 C5 36.10(8) . . ? C2 Rh1 C5 77.58(8) . . ? C1 Rh1 P2 148.87(5) . . ? C4 Rh1 P2 106.20(6) . . ? C2 Rh1 P2 170.67(6) . . ? C5 Rh1 P2 98.27(6) . . ? C1 Rh1 P1 104.63(6) . . ? C4 Rh1 P1 155.55(6) . . ? C2 Rh1 P1 101.03(6) . . ? C5 Rh1 P1 165.74(5) . . ? P2 Rh1 P1 85.05(2) . . ? C8 P1 C16 105.58(9) . . ? C8 P1 C11 94.72(9) . . ? C16 P1 C11 107.97(9) . . ? C8 P1 Rh1 112.56(7) . . ? C16 P1 Rh1 120.66(6) . . ? C11 P1 Rh1 112.10(6) . . ? C15 P2 C20 104.76(10) . . ? C15 P2 C12 94.72(9) . . ? C20 P2 C12 109.75(9) . . ? C15 P2 Rh1 112.67(7) . . ? C20 P2 Rh1 121.41(7) . . ? C12 P2 Rh1 110.18(6) . . ? C2 C1 C6 106.99(17) . . ? C2 C1 Rh1 72.43(12) . . ? C6 C1 Rh1 96.22(12) . . ? C2 C1 H1A 122.8 . . ? C6 C1 H1A 122.8 . . ? Rh1 C1 H1A 122.8 . . ? C1 C2 C3 105.98(17) . . ? C1 C2 Rh1 71.13(12) . . ? C3 C2 Rh1 96.01(12) . . ? C1 C2 H2A 123.4 . . ? C3 C2 H2A 123.4 . . ? Rh1 C2 H2A 123.4 . . ? C4 C3 C2 102.04(15) . . ? C4 C3 C7 100.06(17) . . ? C2 C3 C7 100.14(17) . . ? C4 C3 H3A 117.2 . . ? C2 C3 H3A 117.2 . . ? C7 C3 H3A 117.2 . . ? C5 C4 C3 107.08(18) . . ? C5 C4 Rh1 72.41(11) . . ? C3 C4 Rh1 96.20(13) . . ? C5 C4 H4A 122.8 . . ? C3 C4 H4A 122.8 . . ? Rh1 C4 H4A 122.8 . . ? C4 C5 C6 106.15(18) . . ? C4 C5 Rh1 71.49(11) . . ? C6 C5 Rh1 95.28(12) . . ? C4 C5 H5A 123.4 . . ? C6 C5 H5A 123.4 . . ? Rh1 C5 H5A 123.4 . . ? C5 C6 C1 102.48(15) . . ? C5 C6 C7 100.25(16) . . ? C1 C6 C7 99.77(16) . . ? C5 C6 H6A 117.1 . . ? C1 C6 H6A 117.1 . . ? C7 C6 H6A 117.1 . . ? C3 C7 C6 93.70(15) . . ? C3 C7 H7A 113.0 . . ? C6 C7 H7A 113.0 . . ? C3 C7 H7B 113.0 . . ? C6 C7 H7B 113.0 . . ? H7A C7 H7B 110.4 . . ? C9 C8 P1 105.73(13) . . ? C9 C8 H8A 110.6 . . ? P1 C8 H8A 110.6 . . ? C9 C8 H8B 110.6 . . ? P1 C8 H8B 110.6 . . ? H8A C8 H8B 108.7 . . ? C10 C9 C8 106.77(16) . . ? C10 C9 H9A 110.4 . . ? C8 C9 H9A 110.4 . . ? C10 C9 H9B 110.4 . . ? C8 C9 H9B 110.4 . . ? H9A C9 H9B 108.6 . . ? C9 C10 C11 109.45(17) . . ? C9 C10 H10A 109.8 . . ? C11 C10 H10A 109.8 . . ? C9 C10 H10B 109.8 . . ? C11 C10 H10B 109.8 . . ? H10A C10 H10B 108.2 . . ? C12 C11 C10 112.78(16) . . ? C12 C11 P1 112.73(13) . . ? C10 C11 P1 105.07(13) . . ? C12 C11 H11A 108.7 . . ? C10 C11 H11A 108.7 . . ? P1 C11 H11A 108.7 . . ? C11 C12 C13 113.54(16) . . ? C11 C12 P2 114.12(12) . . ? C13 C12 P2 102.76(13) . . ? C11 C12 H12A 108.7 . . ? C13 C12 H12A 108.7 . . ? P2 C12 H12A 108.7 . . ? C14 C13 C12 107.33(16) . . ? C14 C13 H13A 110.2 . . ? C12 C13 H13A 110.2 . . ? C14 C13 H13B 110.2 . . ? C12 C13 H13B 110.2 . . ? H13A C13 H13B 108.5 . . ? C13 C14 C15 106.87(17) . . ? C13 C14 H14A 110.3 . . ? C15 C14 H14A 110.3 . . ? C13 C14 H14B 110.3 . . ? C15 C14 H14B 110.3 . . ? H14A C14 H14B 108.6 . . ? C14 C15 P2 105.68(13) . . ? C14 C15 H15A 110.6 . . ? P2 C15 H15A 110.6 . . ? C14 C15 H15B 110.6 . . ? P2 C15 H15B 110.6 . . ? H15A C15 H15B 108.7 . . ? C19 C16 C18 108.02(16) . . ? C19 C16 C17 110.33(16) . . ? C18 C16 C17 109.06(16) . . ? C19 C16 P1 108.72(13) . . ? C18 C16 P1 112.79(13) . . ? C17 C16 P1 107.92(13) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C23 C20 C22 108.2(2) . . ? C23 C20 C21 111.0(3) . . ? C22 C20 C21 108.5(2) . . ? C23 C20 P2 109.21(17) . . ? C22 C20 P2 108.75(14) . . ? C21 C20 P2 111.10(16) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? F3 B1 F2 110.4(2) . . ? F3 B1 F4 109.4(2) . . ? F2 B1 F4 110.09(19) . . ? F3 B1 F1 109.7(2) . . ? F2 B1 F1 107.0(2) . . ? F4 B1 F1 110.1(2) . . ? C31 O1 C34 109.16(17) . . ? O1 C31 C32 107.85(19) . . ? O1 C31 H31A 110.1 . . ? C32 C31 H31A 110.1 . . ? O1 C31 H31B 110.1 . . ? C32 C31 H31B 110.1 . . ? H31A C31 H31B 108.4 . . ? C31 C32 C33 103.58(19) . . ? C31 C32 H32A 111.0 . . ? C33 C32 H32A 111.0 . . ? C31 C32 H32B 111.0 . . ? C33 C32 H32B 111.0 . . ? H32A C32 H32B 109.0 . . ? C34 C33 C32 101.74(18) . . ? C34 C33 H33A 111.4 . . ? C32 C33 H33A 111.4 . . ? C34 C33 H33B 111.4 . . ? C32 C33 H33B 111.4 . . ? H33A C33 H33B 109.3 . . ? O1 C34 C33 106.09(17) . . ? O1 C34 H34A 110.5 . . ? C33 C34 H34A 110.5 . . ? O1 C34 H34B 110.5 . . ? C33 C34 H34B 110.5 . . ? H34A C34 H34B 108.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Rh1 P1 C8 -106.75(9) . . . . ? C4 Rh1 P1 C8 -15.74(16) . . . . ? C2 Rh1 P1 C8 -69.52(9) . . . . ? C5 Rh1 P1 C8 -152.5(2) . . . . ? P2 Rh1 P1 C8 103.33(8) . . . . ? C1 Rh1 P1 C16 19.02(9) . . . . ? C4 Rh1 P1 C16 110.02(16) . . . . ? C2 Rh1 P1 C16 56.24(9) . . . . ? C5 Rh1 P1 C16 -26.7(2) . . . . ? P2 Rh1 P1 C16 -130.91(7) . . . . ? C1 Rh1 P1 C11 147.90(8) . . . . ? C4 Rh1 P1 C11 -121.10(16) . . . . ? C2 Rh1 P1 C11 -174.87(8) . . . . ? C5 Rh1 P1 C11 102.1(2) . . . . ? P2 Rh1 P1 C11 -2.03(6) . . . . ? C1 Rh1 P2 C15 7.95(13) . . . . ? C4 Rh1 P2 C15 -83.89(10) . . . . ? C2 Rh1 P2 C15 -110.7(3) . . . . ? C5 Rh1 P2 C15 -47.79(9) . . . . ? P1 Rh1 P2 C15 118.24(8) . . . . ? C1 Rh1 P2 C20 133.29(13) . . . . ? C4 Rh1 P2 C20 41.45(10) . . . . ? C2 Rh1 P2 C20 14.7(3) . . . . ? C5 Rh1 P2 C20 77.55(9) . . . . ? P1 Rh1 P2 C20 -116.42(8) . . . . ? C1 Rh1 P2 C12 -96.44(12) . . . . ? C4 Rh1 P2 C12 171.72(9) . . . . ? C2 Rh1 P2 C12 144.9(3) . . . . ? C5 Rh1 P2 C12 -152.18(8) . . . . ? P1 Rh1 P2 C12 13.85(6) . . . . ? C4 Rh1 C1 C2 -66.05(13) . . . . ? C5 Rh1 C1 C2 -102.34(13) . . . . ? P2 Rh1 C1 C2 -166.13(10) . . . . ? P1 Rh1 C1 C2 88.83(12) . . . . ? C4 Rh1 C1 C6 39.83(11) . . . . ? C2 Rh1 C1 C6 105.89(16) . . . . ? C5 Rh1 C1 C6 3.55(10) . . . . ? P2 Rh1 C1 C6 -60.25(16) . . . . ? P1 Rh1 C1 C6 -165.28(10) . . . . ? C6 C1 C2 C3 -0.3(2) . . . . ? Rh1 C1 C2 C3 90.98(14) . . . . ? C6 C1 C2 Rh1 -91.26(14) . . . . ? C4 Rh1 C2 C1 101.79(13) . . . . ? C5 Rh1 C2 C1 65.77(13) . . . . ? P2 Rh1 C2 C1 130.2(3) . . . . ? P1 Rh1 C2 C1 -99.73(12) . . . . ? C1 Rh1 C2 C3 -104.87(17) . . . . ? C4 Rh1 C2 C3 -3.08(11) . . . . ? C5 Rh1 C2 C3 -39.11(12) . . . . ? P2 Rh1 C2 C3 25.3(4) . . . . ? P1 Rh1 C2 C3 155.40(10) . . . . ? C1 C2 C3 C4 -67.9(2) . . . . ? Rh1 C2 C3 C4 4.12(15) . . . . ? C1 C2 C3 C7 34.7(2) . . . . ? Rh1 C2 C3 C7 106.80(14) . . . . ? C2 C3 C4 C5 69.33(19) . . . . ? C7 C3 C4 C5 -33.4(2) . . . . ? C2 C3 C4 Rh1 -4.13(15) . . . . ? C7 C3 C4 Rh1 -106.88(13) . . . . ? C1 Rh1 C4 C5 -66.29(14) . . . . ? C2 Rh1 C4 C5 -102.90(14) . . . . ? P2 Rh1 C4 C5 81.71(13) . . . . ? P1 Rh1 C4 C5 -163.36(11) . . . . ? C1 Rh1 C4 C3 39.70(12) . . . . ? C2 Rh1 C4 C3 3.09(11) . . . . ? C5 Rh1 C4 C3 105.99(18) . . . . ? P2 Rh1 C4 C3 -172.31(10) . . . . ? P1 Rh1 C4 C3 -57.4(2) . . . . ? C3 C4 C5 C6 -1.0(2) . . . . ? Rh1 C4 C5 C6 90.24(13) . . . . ? C3 C4 C5 Rh1 -91.21(14) . . . . ? C1 Rh1 C5 C4 101.74(14) . . . . ? C2 Rh1 C5 C4 65.29(14) . . . . ? P2 Rh1 C5 C4 -106.21(13) . . . . ? P1 Rh1 C5 C4 151.24(19) . . . . ? C1 Rh1 C5 C6 -3.55(10) . . . . ? C4 Rh1 C5 C6 -105.29(17) . . . . ? C2 Rh1 C5 C6 -40.00(11) . . . . ? P2 Rh1 C5 C6 148.50(10) . . . . ? P1 Rh1 C5 C6 46.0(3) . . . . ? C4 C5 C6 C1 -67.50(18) . . . . ? Rh1 C5 C6 C1 4.73(14) . . . . ? C4 C5 C6 C7 35.01(19) . . . . ? Rh1 C5 C6 C7 107.25(13) . . . . ? C2 C1 C6 C5 68.69(19) . . . . ? Rh1 C1 C6 C5 -4.79(14) . . . . ? C2 C1 C6 C7 -34.2(2) . . . . ? Rh1 C1 C6 C7 -107.68(14) . . . . ? C4 C3 C7 C6 51.56(18) . . . . ? C2 C3 C7 C6 -52.74(18) . . . . ? C5 C6 C7 C3 -52.41(18) . . . . ? C1 C6 C7 C3 52.30(18) . . . . ? C16 P1 C8 C9 91.77(14) . . . . ? C11 P1 C8 C9 -18.37(15) . . . . ? Rh1 P1 C8 C9 -134.67(12) . . . . ? P1 C8 C9 C10 38.82(19) . . . . ? C8 C9 C10 C11 -46.3(2) . . . . ? C9 C10 C11 C12 154.03(17) . . . . ? C9 C10 C11 P1 30.86(19) . . . . ? C8 P1 C11 C12 -129.89(14) . . . . ? C16 P1 C11 C12 122.04(13) . . . . ? Rh1 P1 C11 C12 -13.21(14) . . . . ? C8 P1 C11 C10 -6.69(14) . . . . ? C16 P1 C11 C10 -114.76(13) . . . . ? Rh1 P1 C11 C10 109.99(12) . . . . ? C10 C11 C12 C13 148.80(18) . . . . ? P1 C11 C12 C13 -92.40(17) . . . . ? C10 C11 C12 P2 -93.87(17) . . . . ? P1 C11 C12 P2 24.92(17) . . . . ? C15 P2 C12 C11 -142.70(14) . . . . ? C20 P2 C12 C11 109.77(15) . . . . ? Rh1 P2 C12 C11 -26.44(15) . . . . ? C15 P2 C12 C13 -19.33(14) . . . . ? C20 P2 C12 C13 -126.86(14) . . . . ? Rh1 P2 C12 C13 96.93(12) . . . . ? C11 C12 C13 C14 166.44(17) . . . . ? P2 C12 C13 C14 42.68(19) . . . . ? C12 C13 C14 C15 -51.6(2) . . . . ? C13 C14 C15 P2 34.22(19) . . . . ? C20 P2 C15 C14 103.76(15) . . . . ? C12 P2 C15 C14 -8.11(15) . . . . ? Rh1 P2 C15 C14 -122.29(13) . . . . ? C8 P1 C16 C19 67.57(15) . . . . ? C11 P1 C16 C19 167.94(13) . . . . ? Rh1 P1 C16 C19 -61.36(14) . . . . ? C8 P1 C16 C18 -52.21(16) . . . . ? C11 P1 C16 C18 48.17(15) . . . . ? Rh1 P1 C16 C18 178.86(11) . . . . ? C8 P1 C16 C17 -172.75(13) . . . . ? C11 P1 C16 C17 -72.38(15) . . . . ? Rh1 P1 C16 C17 58.32(15) . . . . ? C15 P2 C20 C23 -177.8(2) . . . . ? C12 P2 C20 C23 -77.1(2) . . . . ? Rh1 P2 C20 C23 53.3(2) . . . . ? C15 P2 C20 C22 64.34(18) . . . . ? C12 P2 C20 C22 165.00(16) . . . . ? Rh1 P2 C20 C22 -64.55(18) . . . . ? C15 P2 C20 C21 -55.0(2) . . . . ? C12 P2 C20 C21 45.7(2) . . . . ? Rh1 P2 C20 C21 176.10(16) . . . . ? C34 O1 C31 C32 0.7(3) . . . . ? O1 C31 C32 C33 20.1(3) . . . . ? C31 C32 C33 C34 -31.5(3) . . . . ? C31 O1 C34 C33 -21.5(2) . . . . ? C32 C33 C34 O1 32.9(2) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.455 _refine_diff_density_min -0.365 _refine_diff_density_rms 0.051