data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Andrew Weller' _publ_contact_author_email ANDREW.WELLER@CHEM.OX.AC.UK _publ_section_title ; Acceptorless Alkyl Dehydrogenation in a Rh(I) Complex via an Isolated Agostic Intermediate. ; loop_ _publ_author_name 'Andrew Weller' 'Adrian B. Chaplin' 'Judith Howard' 'Stuart A. Macgreor' ; A.I.Poblador-Bahamonde ; 'Hazel Sparkes' # Attachment 'complex1.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 705127' #---------------------- # [Rh(PiPr3)3][BArF4] #---------------------- # start Validation Reply Form _vrf_PLAT410_1 ; PROBLEM: Short Intra H...H Contact H16 .. H2D .. 1.64 Ang. RESPONSE: The structure contains a significant degree of disorder. See details in supplementary information or _refine_special_details. ; _vrf_PLAT432_1 ; PROBLEM: Short Inter X...Y Contact C2A .. F22B .. 2.59 Ang. RESPONSE: The structure contains a significant degree of disorder. See details in supplementary information or _refine_special_details. ; _vrf_PLAT301_1 ; PROBLEM: Main Residue Disorder ......................... 16.00 Perc. RESPONSE: The structure contains a significant degree of disorder. See details in supplementary information or _refine_special_details. ; # end Validation Reply Form #============================================================================== #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common . _chemical_melting_point 'not measured' _chemical_formula_moiety 'C27 H62.60 P3 Rh, C32 H12 B F24' _chemical_formula_sum 'C59 H74.60 B F24 P3 Rh' _chemical_formula_weight 1446.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.1039(6) _cell_length_b 28.6518(12) _cell_length_c 17.9634(8) _cell_angle_alpha 90.00 _cell_angle_beta 106.228(1) _cell_angle_gamma 90.00 _cell_volume 6475.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 7553 _cell_measurement_theta_min 2.255 _cell_measurement_theta_max 28.275 _exptl_crystal_description block _exptl_crystal_colour dark_red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.484 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2958 _exptl_absorpt_coefficient_mu 0.444 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.816 _exptl_absorpt_correction_T_max 0.856 _exptl_absorpt_process_details 'SADABS (G. Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1K CCD Detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 63360 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_sigmaI/netI 0.0308 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 26.37 _reflns_number_total 13255 _reflns_number_gt 11115 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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. H1A was located on the Fourier difference map and its position refined freely. Along with 1 some of the dehydrogenation product 4 had co-crystallised (20% occupancy; C3b-C1b-C2b), however, the presence of 4 did not distort the orientation or location of the rest of the molecule. Rotational disorder of the CF3 groups was present in the anion. The relevant fluorine atoms were modelled over two or more sites and the geometries restrained where necessary. Restraints to the thermal parameters were applied where necessary in order to maintain sensible values. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+9.8656P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 13255 _refine_ls_number_parameters 1037 _refine_ls_number_restraints 500 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.1126 _refine_ls_wR_factor_gt 0.1070 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 2.210 _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 0.70622(4) 0.533616(16) 0.25718(3) 0.02242(14) Uani 1 1 d D . . P1 P 0.73954(13) 0.59799(6) 0.19627(9) 0.0268(3) Uani 1 1 d D F . P2 P 0.59161(12) 0.49044(5) 0.31499(9) 0.0240(3) Uani 1 1 d . F . P3 P 0.83698(13) 0.48320(6) 0.25089(9) 0.0243(3) Uani 1 1 d . F . F1 F 0.7321(3) 0.59953(15) 0.6079(3) 0.0493(11) Uani 1 1 d . . . F2 F 0.8420(3) 0.59418(14) 0.5401(3) 0.0483(11) Uani 1 1 d . . . F3 F 0.8874(4) 0.63007(15) 0.6484(3) 0.0598(14) Uani 1 1 d . . . F4A F 0.8205(16) 0.7946(5) 0.3881(8) 0.040(3) Uani 0.32 1 d PDU A 1 F4B F 0.873(3) 0.8068(5) 0.463(2) 0.046(4) Uani 0.15 1 d PDU A 2 F4C F 0.8150(11) 0.7841(4) 0.3748(5) 0.038(2) Uani 0.44 1 d PDU A 3 F4D F 0.865(5) 0.7390(15) 0.376(2) 0.043(4) Uani 0.09 1 d PDU A 4 F5A F 0.9189(14) 0.7354(5) 0.4026(10) 0.041(3) Uani 0.32 1 d PDU A 1 F5B F 0.824(2) 0.7635(13) 0.3635(4) 0.044(4) Uani 0.15 1 d PDU A 2 F5C F 0.9508(7) 0.7399(4) 0.4300(8) 0.046(3) Uani 0.44 1 d PDU A 3 F5D F 0.9692(12) 0.764(2) 0.479(3) 0.044(4) Uani 0.09 1 d PDU A 4 F6A F 0.9418(12) 0.7845(6) 0.4939(7) 0.048(3) Uani 0.32 1 d PDU A 1 F6B F 0.9677(10) 0.7490(12) 0.455(2) 0.044(4) Uani 0.15 1 d PDU A 2 F6C F 0.9094(10) 0.8015(4) 0.4868(7) 0.048(3) Uani 0.44 1 d PDU A 3 F6D F 0.841(4) 0.8059(8) 0.416(3) 0.044(4) Uani 0.09 1 d PDU A 4 F7A F 0.6454(10) 0.95592(17) 0.5649(8) 0.031(3) Uani 0.50 1 d PDU B 1 F7B F 0.6685(11) 0.9545(2) 0.5523(8) 0.035(3) Uani 0.50 1 d PDU B 2 F8A F 0.7540(6) 0.9020(4) 0.5549(7) 0.040(3) Uani 0.50 1 d PDU B 1 F8B F 0.7604(6) 0.8926(4) 0.5777(7) 0.043(3) Uani 0.50 1 d PDU B 2 F9A F 0.6900(10) 0.9032(5) 0.6517(3) 0.035(3) Uani 0.50 1 d PDU B 1 F9B F 0.6624(11) 0.9118(5) 0.6490(3) 0.038(3) Uani 0.50 1 d PDU B 2 F10 F 0.3025(3) 0.94363(14) 0.3956(3) 0.0509(12) Uani 1 1 d . . . F11 F 0.2156(3) 0.88012(15) 0.3948(3) 0.0461(11) Uani 1 1 d . . . F12 F 0.3013(4) 0.89116(17) 0.3110(2) 0.0510(12) Uani 1 1 d . . . F13 F 0.6898(3) 0.71418(18) 0.7943(2) 0.0484(12) Uani 1 1 d . . . F14 F 0.5669(3) 0.70189(14) 0.8497(2) 0.0377(9) Uani 1 1 d . . . F15 F 0.6112(4) 0.77181(15) 0.8307(2) 0.0464(11) Uani 1 1 d . . . F16A F 0.1916(13) 0.7477(7) 0.6924(7) 0.048(3) Uani 0.64 1 d PDU C 1 F16B F 0.169(3) 0.7516(13) 0.6719(17) 0.050(4) Uani 0.36 1 d PDU C 2 F17A F 0.1506(14) 0.7263(5) 0.5744(5) 0.052(3) Uani 0.64 1 d PDU C 1 F17B F 0.158(3) 0.7102(11) 0.5720(10) 0.054(4) Uani 0.36 1 d PDU C 2 F18A F 0.201(3) 0.6761(5) 0.6667(11) 0.062(4) Uani 0.64 1 d PDU C 1 F18B F 0.211(5) 0.6802(9) 0.683(2) 0.061(4) Uani 0.36 1 d PDU C 2 F19A F 0.1801(12) 0.6010(5) 0.3051(8) 0.062(3) Uani 0.66 1 d PDU D 1 F19B F 0.167(2) 0.6151(11) 0.3089(17) 0.062(4) Uani 0.34 1 d PDU D 2 F20A F 0.2026(17) 0.6215(7) 0.4224(9) 0.049(3) Uani 0.66 1 d PDU D 1 F20B F 0.218(4) 0.6117(15) 0.4313(17) 0.050(4) Uani 0.34 1 d PDU D 2 F21A F 0.3167(9) 0.5784(3) 0.3961(5) 0.058(3) Uani 0.66 1 d PDU D 1 F21B F 0.300(2) 0.5741(6) 0.3627(13) 0.060(4) Uani 0.34 1 d PDU D 2 F22A F 0.4755(3) 0.73977(19) 0.2010(2) 0.0374(11) Uani 0.85 1 d PDU E 1 F22B F 0.4482(17) 0.7050(9) 0.1883(15) 0.066(5) Uani 0.15 1 d PDU E 2 F23A F 0.3307(4) 0.77454(16) 0.1952(3) 0.0464(12) Uani 0.85 1 d PDU E 1 F23B F 0.419(2) 0.7748(5) 0.2019(16) 0.061(5) Uani 0.15 1 d PDU E 2 F24A F 0.3264(4) 0.70627(19) 0.1473(2) 0.0450(13) Uani 0.85 1 d PDU E 1 F24B F 0.2938(15) 0.7294(10) 0.1449(11) 0.054(5) Uani 0.15 1 d PDU E 2 C1A C 0.6275(7) 0.6135(4) 0.2378(7) 0.0291(19) Uani 0.80 1 d PU F 1 H1A H 0.622(7) 0.585(3) 0.271(5) 0.035 Uiso 0.80 1 d P G 1 C1B C 0.654(3) 0.6196(18) 0.249(3) 0.031(3) Uani 0.20 1 d PDU F 2 C2A C 0.5162(7) 0.6207(3) 0.1815(5) 0.0366(18) Uani 0.80 1 d PU F 1 H2A H 0.4633 0.6215 0.2107 0.055 Uiso 0.80 1 calc PR F 1 H2B H 0.4999 0.5948 0.1443 0.055 Uiso 0.80 1 calc PR F 1 H2C H 0.5144 0.6502 0.1536 0.055 Uiso 0.80 1 calc PR F 1 C2B C 0.562(3) 0.5930(11) 0.228(2) 0.030(3) Uani 0.20 1 d PDU F 2 H2D H 0.532(13) 0.585(6) 0.269(9) 0.036 Uiso 0.20 1 d PD H 2 H2E H 0.528(12) 0.583(6) 0.176(5) 0.036 Uiso 0.20 1 d PD I 2 C3A C 0.6506(8) 0.6538(4) 0.2969(6) 0.033(2) Uani 0.80 1 d PU F 1 H3A H 0.6585 0.6830 0.2705 0.050 Uiso 0.80 1 calc PR F 1 H3B H 0.7163 0.6473 0.3376 0.050 Uiso 0.80 1 calc PR F 1 H3C H 0.5915 0.6568 0.3201 0.050 Uiso 0.80 1 calc PR F 1 C3B C 0.685(4) 0.6523(16) 0.320(2) 0.032(5) Uani 0.20 1 d PDU F 2 H3D H 0.6242 0.6569 0.3405 0.049 Uiso 0.20 1 calc PR F 2 H3E H 0.7073 0.6825 0.3038 0.049 Uiso 0.20 1 calc PR F 2 H3F H 0.7441 0.6385 0.3598 0.049 Uiso 0.20 1 calc PR F 2 C4 C 0.8500(6) 0.6407(2) 0.2299(4) 0.0357(15) Uani 1 1 d . . . H4 H 0.8176 0.6724 0.2297 0.043 Uiso 1 1 calc R F . C5 C 0.9254(6) 0.6430(2) 0.1782(5) 0.0433(18) Uani 1 1 d . F . H5A H 0.9847 0.6640 0.2015 0.065 Uiso 1 1 calc R . . H5B H 0.8867 0.6547 0.1268 0.065 Uiso 1 1 calc R . . H5C H 0.9529 0.6117 0.1731 0.065 Uiso 1 1 calc R . . C6 C 0.9150(6) 0.6300(3) 0.3139(4) 0.0461(19) Uani 1 1 d . F . H6A H 0.9640 0.6042 0.3138 0.069 Uiso 1 1 calc R . . H6B H 0.8667 0.6212 0.3445 0.069 Uiso 1 1 calc R . . H6C H 0.9555 0.6577 0.3367 0.069 Uiso 1 1 calc R . . C7 C 0.6979(6) 0.6060(2) 0.0894(4) 0.0361(15) Uani 1 1 d . . . H7 H 0.7629 0.5994 0.0725 0.043 Uiso 1 1 calc R F . C8 C 0.6148(7) 0.5703(3) 0.0459(4) 0.050(2) Uani 1 1 d . F . H8A H 0.5438 0.5805 0.0469 0.074 Uiso 1 1 calc R . . H8B H 0.6303 0.5398 0.0710 0.074 Uiso 1 1 calc R . . H8C H 0.6173 0.5680 -0.0080 0.074 Uiso 1 1 calc R . . C9 C 0.6666(7) 0.6562(3) 0.0634(5) 0.048(2) Uani 1 1 d . F . H9A H 0.6599 0.6592 0.0079 0.073 Uiso 1 1 calc R . . H9B H 0.7215 0.6777 0.0926 0.073 Uiso 1 1 calc R . . H9C H 0.5985 0.6638 0.0731 0.073 Uiso 1 1 calc R . . C10 C 0.5947(5) 0.5120(2) 0.4136(4) 0.0301(14) Uani 1 1 d . . . H10 H 0.5362 0.4961 0.4295 0.036 Uiso 1 1 calc R F . C11 C 0.5767(6) 0.5646(3) 0.4159(4) 0.0405(17) Uani 1 1 d . F . H11A H 0.5727 0.5735 0.4677 0.061 Uiso 1 1 calc R . . H11B H 0.5100 0.5729 0.3775 0.061 Uiso 1 1 calc R . . H11C H 0.6358 0.5812 0.4042 0.061 Uiso 1 1 calc R . . C12 C 0.6997(6) 0.4995(3) 0.4731(4) 0.0373(16) Uani 1 1 d . F . H12A H 0.7586 0.5144 0.4585 0.056 Uiso 1 1 calc R . . H12B H 0.7093 0.4656 0.4743 0.056 Uiso 1 1 calc R . . H12C H 0.6983 0.5105 0.5245 0.056 Uiso 1 1 calc R . . C13 C 0.5934(5) 0.4256(2) 0.3262(4) 0.0292(14) Uani 1 1 d . . . H13 H 0.6701 0.4166 0.3433 0.035 Uiso 1 1 calc R F . C14 C 0.5434(6) 0.4049(3) 0.3871(4) 0.0408(17) Uani 1 1 d . F . H14A H 0.4676 0.4126 0.3731 0.061 Uiso 1 1 calc R . . H14B H 0.5788 0.4181 0.4382 0.061 Uiso 1 1 calc R . . H14C H 0.5522 0.3710 0.3887 0.061 Uiso 1 1 calc R . . C15 C 0.5464(5) 0.4009(2) 0.2487(4) 0.0345(15) Uani 1 1 d . F . H15A H 0.5720 0.3686 0.2524 0.052 Uiso 1 1 calc R . . H15B H 0.5686 0.4172 0.2078 0.052 Uiso 1 1 calc R . . H15C H 0.4687 0.4011 0.2363 0.052 Uiso 1 1 calc R . . C16 C 0.4544(5) 0.5066(2) 0.2570(4) 0.0307(14) Uani 1 1 d . . . H16 H 0.4500 0.5411 0.2634 0.037 Uiso 1 1 calc R F . C17 C 0.4360(6) 0.4991(3) 0.1697(4) 0.0392(16) Uani 1 1 d . F . H17A H 0.4232 0.4659 0.1574 0.059 Uiso 1 1 calc R . . H17B H 0.4989 0.5093 0.1548 0.059 Uiso 1 1 calc R . . H17C H 0.3741 0.5173 0.1410 0.059 Uiso 1 1 calc R . . C18 C 0.3627(5) 0.4866(3) 0.2841(5) 0.0438(18) Uani 1 1 d . F . H18A H 0.2965 0.5024 0.2568 0.066 Uiso 1 1 calc R . . H18B H 0.3769 0.4915 0.3400 0.066 Uiso 1 1 calc R . . H18C H 0.3560 0.4531 0.2727 0.066 Uiso 1 1 calc R . . C19 C 0.7901(5) 0.4264(2) 0.2036(4) 0.0315(14) Uani 1 1 d . . . H19 H 0.7530 0.4107 0.2385 0.038 Uiso 1 1 calc R F . C20 C 0.7049(6) 0.4320(3) 0.1255(4) 0.0386(16) Uani 1 1 d . F . H20A H 0.7387 0.4421 0.0859 0.058 Uiso 1 1 calc R . . H20B H 0.6529 0.4555 0.1306 0.058 Uiso 1 1 calc R . . H20C H 0.6689 0.4021 0.1102 0.058 Uiso 1 1 calc R . . C21 C 0.8757(6) 0.3919(2) 0.1959(5) 0.0412(17) Uani 1 1 d . F . H21A H 0.8429 0.3616 0.1785 0.062 Uiso 1 1 calc R . . H21B H 0.9287 0.3882 0.2462 0.062 Uiso 1 1 calc R . . H21C H 0.9104 0.4038 0.1579 0.062 Uiso 1 1 calc R . . C22 C 0.9321(5) 0.4656(2) 0.3447(4) 0.0302(14) Uani 1 1 d . . . H22 H 0.9921 0.4490 0.3319 0.036 Uiso 1 1 calc R F . C23 C 0.8877(5) 0.4325(2) 0.3939(4) 0.0339(15) Uani 1 1 d . F . H23A H 0.9431 0.4251 0.4416 0.051 Uiso 1 1 calc R . . H23B H 0.8636 0.4037 0.3648 0.051 Uiso 1 1 calc R . . H23C H 0.8275 0.4473 0.4070 0.051 Uiso 1 1 calc R . . C24 C 0.9792(5) 0.5092(2) 0.3914(4) 0.0359(15) Uani 1 1 d . F . H24A H 0.9227 0.5265 0.4053 0.054 Uiso 1 1 calc R . . H24B H 1.0119 0.5291 0.3601 0.054 Uiso 1 1 calc R . . H24C H 1.0333 0.4998 0.4388 0.054 Uiso 1 1 calc R . . C25 C 0.9327(5) 0.5091(2) 0.2015(4) 0.0314(14) Uani 1 1 d . . . H25 H 0.9420 0.5424 0.2188 0.038 Uiso 1 1 calc R F . C26 C 1.0453(6) 0.4885(3) 0.2207(5) 0.0456(18) Uani 1 1 d . F . H26A H 1.0411 0.4552 0.2078 0.068 Uiso 1 1 calc R . . H26B H 1.0806 0.4926 0.2761 0.068 Uiso 1 1 calc R . . H26C H 1.0861 0.5047 0.1903 0.068 Uiso 1 1 calc R . . C27 C 0.8852(6) 0.5108(3) 0.1132(4) 0.0411(17) Uani 1 1 d . F . H27A H 0.9249 0.5333 0.0910 0.062 Uiso 1 1 calc R . . H27B H 0.8105 0.5203 0.1008 0.062 Uiso 1 1 calc R . . H27C H 0.8900 0.4798 0.0913 0.062 Uiso 1 1 calc R . . C28 C 0.6282(4) 0.7285(2) 0.5076(3) 0.0188(11) Uani 1 1 d . . . C29 C 0.6653(4) 0.6853(2) 0.5423(3) 0.0206(11) Uani 1 1 d . . . H29 H 0.6205 0.6673 0.5646 0.025 Uiso 1 1 calc R . . C30 C 0.7658(4) 0.6684(2) 0.5449(3) 0.0229(12) Uani 1 1 d . . . C31 C 0.8329(5) 0.6931(2) 0.5122(3) 0.0275(13) Uani 1 1 d . . . H31 H 0.9017 0.6815 0.5147 0.033 Uiso 1 1 calc R . . C32 C 0.7976(5) 0.7350(2) 0.4758(3) 0.0262(13) Uani 1 1 d . . . C33 C 0.6970(4) 0.7521(2) 0.4736(3) 0.0214(12) Uani 1 1 d . . . H33 H 0.6746 0.7810 0.4482 0.026 Uiso 1 1 calc R . . C34 C 0.8055(5) 0.6235(2) 0.5853(4) 0.0329(15) Uani 1 1 d . . . C35 C 0.8670(4) 0.7625(2) 0.4399(3) 0.0421(18) Uani 1 1 d D . . C36 C 0.4994(4) 0.80426(19) 0.4910(3) 0.0185(11) Uani 1 1 d . . . C37 C 0.5808(5) 0.8334(2) 0.5339(3) 0.0216(12) Uani 1 1 d . . . H37 H 0.6423 0.8196 0.5678 0.026 Uiso 1 1 calc R . . C38 C 0.5745(5) 0.8817(2) 0.5284(3) 0.0222(12) Uani 1 1 d . B . C39 C 0.4856(5) 0.9037(2) 0.4806(3) 0.0230(12) Uani 1 1 d . . . H39 H 0.4815 0.9367 0.4765 0.028 Uiso 1 1 calc R . . C40 C 0.4030(5) 0.8755(2) 0.4391(3) 0.0232(12) Uani 1 1 d . . . C41 C 0.4097(4) 0.8271(2) 0.4440(3) 0.0217(12) Uani 1 1 d . . . H41 H 0.3517 0.8089 0.4146 0.026 Uiso 1 1 calc R . . C42 C 0.6660(4) 0.91055(13) 0.5757(2) 0.0289(14) Uani 1 1 d D . . C43 C 0.3060(5) 0.8976(2) 0.3856(4) 0.0301(14) Uani 1 1 d . . . C44 C 0.4714(4) 0.73692(18) 0.5797(3) 0.0182(11) Uani 1 1 d . . . C45 C 0.5452(4) 0.73539(19) 0.6533(3) 0.0187(11) Uani 1 1 d . . . H45 H 0.6187 0.7384 0.6573 0.022 Uiso 1 1 calc R . . C46 C 0.5137(5) 0.7297(2) 0.7209(3) 0.0215(12) Uani 1 1 d . . . C47 C 0.4075(5) 0.7252(2) 0.7177(3) 0.0238(12) Uani 1 1 d . . . H47 H 0.3862 0.7212 0.7637 0.029 Uiso 1 1 calc R . . C48 C 0.3328(5) 0.7266(2) 0.6457(3) 0.0234(12) Uani 1 1 d . C . C49 C 0.3640(4) 0.73289(19) 0.5784(3) 0.0211(12) Uani 1 1 d . . . H49 H 0.3109 0.7345 0.5300 0.025 Uiso 1 1 calc R . . C50 C 0.5952(5) 0.7294(2) 0.7985(3) 0.0285(13) Uani 1 1 d . . . C51 C 0.2189(4) 0.71865(14) 0.6435(2) 0.0329(15) Uani 1 1 d D . . C52 C 0.4339(4) 0.72022(19) 0.4243(3) 0.0191(11) Uani 1 1 d . . . C53 C 0.3749(4) 0.6801(2) 0.4272(3) 0.0208(11) Uani 1 1 d . . . H53 H 0.3743 0.6680 0.4763 0.025 Uiso 1 1 calc R . . C54 C 0.3167(4) 0.6569(2) 0.3603(3) 0.0225(12) Uani 1 1 d . D . C55 C 0.3176(5) 0.6728(2) 0.2873(3) 0.0261(13) Uani 1 1 d . . . H55 H 0.2783 0.6573 0.2416 0.031 Uiso 1 1 calc R . . C56 C 0.3774(5) 0.7119(2) 0.2834(3) 0.0254(13) Uani 1 1 d . E . C57 C 0.4345(5) 0.7352(2) 0.3502(3) 0.0225(12) Uani 1 1 d . . . H57 H 0.4750 0.7620 0.3453 0.027 Uiso 1 1 calc R . . C58 C 0.2535(3) 0.61458(16) 0.3688(2) 0.0311(14) Uani 1 1 d D . . C59 C 0.3777(3) 0.73287(15) 0.2067(3) 0.0367(16) Uani 1 1 d D . . B1 B 0.5076(5) 0.7473(2) 0.5010(4) 0.0188(12) 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 0.0225(2) 0.0227(2) 0.0215(2) -0.00083(18) 0.00540(17) -0.00292(19) P1 0.0318(9) 0.0219(8) 0.0262(8) 0.0026(6) 0.0074(7) 0.0028(6) P2 0.0234(8) 0.0222(8) 0.0253(8) -0.0021(6) 0.0052(6) -0.0047(6) P3 0.0239(8) 0.0236(8) 0.0252(8) 0.0003(6) 0.0066(6) 0.0007(6) F1 0.044(2) 0.038(2) 0.071(3) 0.023(2) 0.024(2) 0.016(2) F2 0.045(2) 0.030(2) 0.072(3) -0.010(2) 0.020(2) 0.0112(19) F3 0.058(3) 0.036(2) 0.060(3) 0.001(2) -0.025(2) 0.014(2) F4A 0.043(4) 0.037(5) 0.043(5) 0.004(4) 0.017(4) -0.002(4) F4B 0.044(5) 0.047(5) 0.047(5) 0.008(4) 0.014(4) -0.003(4) F4C 0.043(4) 0.041(4) 0.037(4) 0.006(3) 0.024(3) 0.001(4) F4D 0.042(5) 0.047(5) 0.044(5) 0.002(4) 0.016(4) -0.001(4) F5A 0.034(4) 0.048(4) 0.046(4) 0.001(4) 0.023(4) 0.002(4) F5B 0.045(5) 0.047(5) 0.043(5) 0.003(4) 0.017(4) -0.001(4) F5C 0.031(4) 0.058(4) 0.054(5) 0.001(4) 0.020(3) -0.002(3) F5D 0.039(5) 0.048(5) 0.048(5) 0.000(4) 0.016(4) -0.002(4) F6A 0.043(5) 0.048(5) 0.052(4) 0.003(4) 0.013(4) -0.010(4) F6B 0.039(5) 0.050(5) 0.047(5) -0.001(4) 0.017(4) -0.002(4) F6C 0.042(4) 0.051(4) 0.052(4) 0.008(4) 0.012(3) -0.013(4) F6D 0.044(5) 0.044(5) 0.045(5) 0.003(4) 0.015(4) -0.002(4) F7A 0.034(5) 0.023(4) 0.032(4) 0.000(3) 0.005(3) -0.008(3) F7B 0.038(5) 0.028(4) 0.034(5) 0.007(3) 0.002(4) -0.014(3) F8A 0.032(4) 0.043(5) 0.044(5) -0.003(4) 0.006(3) -0.012(3) F8B 0.030(4) 0.038(5) 0.054(5) 0.000(4) -0.002(3) -0.005(3) F9A 0.039(5) 0.031(5) 0.024(4) 0.006(3) -0.012(3) -0.001(4) F9B 0.040(5) 0.039(5) 0.026(4) 0.000(3) -0.005(3) -0.001(4) F10 0.040(2) 0.022(2) 0.077(3) 0.003(2) -0.008(2) 0.0090(17) F11 0.0210(19) 0.045(3) 0.068(3) 0.016(2) 0.0059(19) 0.0030(17) F12 0.050(3) 0.061(3) 0.034(2) 0.013(2) -0.0015(19) 0.017(2) F13 0.029(2) 0.093(4) 0.0228(19) 0.010(2) 0.0052(16) 0.019(2) F14 0.048(2) 0.045(2) 0.0215(18) 0.0095(16) 0.0110(17) 0.0035(19) F15 0.058(3) 0.040(2) 0.031(2) -0.0060(18) -0.0032(19) -0.010(2) F16A 0.020(8) 0.060(5) 0.070(8) -0.020(7) 0.020(6) 0.001(4) F16B 0.019(9) 0.058(5) 0.076(9) -0.019(8) 0.020(7) 0.003(5) F17A 0.020(3) 0.084(11) 0.052(3) -0.010(4) 0.009(3) -0.005(6) F17B 0.021(4) 0.090(12) 0.051(4) -0.013(5) 0.010(4) -0.008(7) F18A 0.038(7) 0.040(4) 0.110(9) 0.013(5) 0.025(8) -0.013(3) F18B 0.038(7) 0.041(5) 0.107(9) 0.015(6) 0.025(8) -0.014(4) F19A 0.079(5) 0.062(10) 0.034(3) -0.004(5) -0.003(4) -0.055(5) F19B 0.076(6) 0.062(11) 0.037(4) -0.001(6) -0.004(5) -0.053(6) F20A 0.071(7) 0.039(9) 0.047(4) -0.008(4) 0.033(5) -0.025(5) F20B 0.074(8) 0.038(10) 0.045(5) -0.004(5) 0.029(6) -0.026(6) F21A 0.061(5) 0.024(3) 0.092(9) 0.001(4) 0.024(6) -0.006(3) F21B 0.061(6) 0.023(4) 0.099(10) -0.007(6) 0.027(7) -0.004(4) F22A 0.022(2) 0.067(3) 0.025(2) 0.010(2) 0.0086(18) -0.007(2) F22B 0.059(8) 0.087(9) 0.040(8) 0.021(8) -0.004(8) -0.011(8) F23A 0.050(3) 0.054(3) 0.037(3) 0.026(2) 0.016(2) 0.020(2) F23B 0.060(8) 0.073(9) 0.045(8) 0.015(8) 0.007(8) -0.005(8) F24A 0.045(3) 0.069(4) 0.014(2) 0.002(2) -0.0036(19) -0.017(3) F24B 0.051(9) 0.070(9) 0.034(8) 0.019(8) 0.003(8) 0.004(8) C1A 0.036(5) 0.020(4) 0.032(4) 0.000(3) 0.011(4) 0.003(4) C1B 0.036(6) 0.023(5) 0.033(6) 0.001(5) 0.010(6) 0.003(5) C2A 0.034(4) 0.032(4) 0.041(4) 0.001(3) 0.006(4) 0.006(3) C2B 0.035(6) 0.022(5) 0.034(6) 0.000(5) 0.009(6) 0.003(5) C3A 0.035(5) 0.030(4) 0.034(5) -0.001(4) 0.010(4) 0.001(4) C3B 0.038(10) 0.028(8) 0.031(10) -0.003(9) 0.009(9) 0.002(9) C4 0.042(4) 0.019(3) 0.045(4) -0.001(3) 0.010(3) -0.003(3) C5 0.045(4) 0.025(4) 0.061(5) 0.005(3) 0.016(4) -0.006(3) C6 0.047(4) 0.037(4) 0.047(4) -0.006(3) 0.001(4) -0.005(3) C7 0.045(4) 0.036(4) 0.028(3) 0.005(3) 0.011(3) 0.003(3) C8 0.058(5) 0.054(5) 0.030(4) 0.002(3) 0.002(3) -0.008(4) C9 0.061(5) 0.041(4) 0.041(4) 0.017(3) 0.011(4) 0.007(4) C10 0.031(3) 0.033(4) 0.028(3) -0.004(3) 0.012(3) -0.006(3) C11 0.048(4) 0.038(4) 0.035(4) -0.010(3) 0.011(3) 0.001(3) C12 0.041(4) 0.040(4) 0.029(3) -0.005(3) 0.007(3) -0.007(3) C13 0.026(3) 0.022(3) 0.038(3) 0.003(3) 0.005(3) -0.002(2) C14 0.044(4) 0.033(4) 0.045(4) 0.006(3) 0.012(3) -0.011(3) C15 0.034(4) 0.023(3) 0.045(4) -0.005(3) 0.007(3) -0.003(3) C16 0.028(3) 0.024(3) 0.037(3) -0.003(3) 0.003(3) 0.005(3) C17 0.037(4) 0.036(4) 0.036(4) 0.000(3) -0.005(3) 0.004(3) C18 0.024(3) 0.050(5) 0.055(5) -0.014(4) 0.007(3) 0.000(3) C19 0.034(4) 0.026(3) 0.035(3) -0.002(3) 0.010(3) 0.000(3) C20 0.045(4) 0.037(4) 0.032(4) -0.007(3) 0.007(3) -0.005(3) C21 0.046(4) 0.030(4) 0.049(4) -0.007(3) 0.017(4) 0.002(3) C22 0.025(3) 0.031(3) 0.032(3) 0.003(3) 0.004(3) 0.005(3) C23 0.031(3) 0.035(4) 0.033(3) 0.006(3) 0.004(3) 0.000(3) C24 0.031(3) 0.035(4) 0.035(4) 0.001(3) -0.002(3) -0.002(3) C25 0.031(3) 0.026(3) 0.041(4) 0.002(3) 0.016(3) -0.001(3) C26 0.037(4) 0.043(4) 0.064(5) 0.004(4) 0.027(4) 0.005(3) C27 0.054(5) 0.038(4) 0.039(4) 0.004(3) 0.026(3) 0.000(3) C28 0.018(3) 0.023(3) 0.013(2) -0.003(2) 0.001(2) -0.001(2) C29 0.019(3) 0.023(3) 0.018(3) -0.002(2) 0.002(2) 0.001(2) C30 0.020(3) 0.027(3) 0.020(3) -0.006(2) 0.001(2) 0.003(2) C31 0.020(3) 0.037(4) 0.026(3) -0.008(3) 0.007(2) 0.004(3) C32 0.022(3) 0.037(4) 0.020(3) -0.004(2) 0.007(2) -0.004(3) C33 0.022(3) 0.026(3) 0.015(3) 0.000(2) 0.004(2) 0.001(2) C34 0.025(3) 0.030(3) 0.040(4) -0.003(3) 0.003(3) 0.007(3) C35 0.027(4) 0.063(5) 0.041(4) 0.007(4) 0.017(3) 0.001(3) C36 0.020(3) 0.019(3) 0.017(3) 0.002(2) 0.006(2) 0.000(2) C37 0.021(3) 0.024(3) 0.018(3) 0.003(2) 0.003(2) 0.000(2) C38 0.024(3) 0.023(3) 0.019(3) 0.001(2) 0.006(2) -0.003(2) C39 0.028(3) 0.020(3) 0.021(3) 0.000(2) 0.008(2) 0.000(2) C40 0.024(3) 0.022(3) 0.024(3) 0.002(2) 0.006(2) 0.003(2) C41 0.020(3) 0.021(3) 0.023(3) 0.001(2) 0.004(2) 0.000(2) C42 0.033(3) 0.022(3) 0.027(3) 0.002(2) 0.001(3) -0.004(3) C43 0.029(3) 0.022(3) 0.036(3) 0.004(3) 0.002(3) 0.003(3) C44 0.019(3) 0.014(3) 0.021(3) -0.001(2) 0.005(2) 0.002(2) C45 0.017(3) 0.019(3) 0.020(3) -0.001(2) 0.005(2) 0.000(2) C46 0.026(3) 0.018(3) 0.020(3) 0.000(2) 0.006(2) 0.003(2) C47 0.030(3) 0.020(3) 0.026(3) 0.001(2) 0.015(2) 0.003(2) C48 0.022(3) 0.019(3) 0.032(3) -0.001(2) 0.010(2) 0.001(2) C49 0.019(3) 0.018(3) 0.025(3) -0.002(2) 0.004(2) 0.001(2) C50 0.031(3) 0.035(4) 0.020(3) 0.002(2) 0.009(3) 0.003(3) C51 0.027(3) 0.031(4) 0.044(4) -0.002(3) 0.014(3) -0.001(3) C52 0.017(3) 0.019(3) 0.020(3) 0.001(2) 0.002(2) 0.004(2) C53 0.021(3) 0.022(3) 0.018(3) 0.002(2) 0.003(2) 0.002(2) C54 0.021(3) 0.022(3) 0.022(3) -0.001(2) 0.002(2) 0.001(2) C55 0.022(3) 0.034(3) 0.018(3) -0.004(2) 0.001(2) -0.002(3) C56 0.021(3) 0.034(3) 0.018(3) 0.003(2) 0.001(2) -0.001(3) C57 0.020(3) 0.024(3) 0.021(3) 0.001(2) 0.003(2) -0.002(2) C58 0.035(4) 0.026(3) 0.031(3) -0.005(3) 0.006(3) -0.006(3) C59 0.033(4) 0.052(4) 0.023(3) 0.002(3) 0.004(3) -0.009(3) B1 0.019(3) 0.018(3) 0.017(3) 0.001(2) 0.002(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 P1 2.2487(17) . ? Rh1 P3 2.2680(17) . ? Rh1 P2 2.3951(16) . ? Rh1 C2B 2.49(3) . ? Rh1 C1A 2.494(12) . ? Rh1 C1B 2.55(5) . ? Rh1 H1A 1.91(9) . ? P1 C1B 1.78(2) . ? P1 C7 1.857(7) . ? P1 C4 1.863(7) . ? P1 C1A 1.876(9) . ? P2 C10 1.866(6) . ? P2 C16 1.867(6) . ? P2 C13 1.867(6) . ? P3 C19 1.860(7) . ? P3 C22 1.865(6) . ? P3 C25 1.879(7) . ? F1 C34 1.334(8) . ? F2 C34 1.346(8) . ? F3 C34 1.339(8) . ? F4A C35 1.330(2) . ? F4B C35 1.330(2) . ? F4C C35 1.331(2) . ? F4D C35 1.330(2) . ? F5A C35 1.332(2) . ? F5B C35 1.330(2) . ? F5C C35 1.329(2) . ? F5D C35 1.330(2) . ? F6A C35 1.330(2) . ? F6B C35 1.329(2) . ? F6C C35 1.416(13) . ? F6D C35 1.330(2) . ? F7A C42 1.331(2) . ? F7B C42 1.330(2) . ? F8A C42 1.331(2) . ? F8B C42 1.331(2) . ? F9A C42 1.330(2) . ? F9B C42 1.331(2) . ? F10 C43 1.334(7) . ? F11 C43 1.338(8) . ? F12 C43 1.336(8) . ? F13 C50 1.335(7) . ? F14 C50 1.340(7) . ? F15 C50 1.338(8) . ? F16A C51 1.331(2) . ? F16B C51 1.330(2) . ? F17A C51 1.330(2) . ? F17B C51 1.330(2) . ? F18A C51 1.330(2) . ? F18B C51 1.330(2) . ? F19A C58 1.330(2) . ? F19B C58 1.330(2) . ? F20A C58 1.331(2) . ? F20B C58 1.330(2) . ? F21A C58 1.331(2) . ? F21B C58 1.330(2) . ? F22A C59 1.329(2) . ? F22B C59 1.331(2) . ? F23A C59 1.332(2) . ? F23B C59 1.330(2) . ? F24A C59 1.330(2) . ? F24B C59 1.329(2) . ? C1A C2A 1.540(13) . ? C1A C3A 1.540(13) . ? C1A H1A 1.01(9) . ? C1B C2B 1.38(2) . ? C1B C3B 1.53(2) . ? C1B H1A 1.17(11) . ? C2A H2A 0.9800 . ? C2A H2B 0.9800 . ? C2A H2C 0.9800 . ? C2A H2E 1.09(15) . ? C2B H1A 0.96(9) . ? C2B H2D 0.95(2) . ? C2B H2E 0.95(2) . ? C3A H3A 0.9800 . ? C3A H3B 0.9800 . ? C3A H3C 0.9800 . ? C3B H3D 0.9800 . ? C3B H3E 0.9800 . ? C3B H3F 0.9800 . ? C4 C5 1.536(10) . ? C4 C6 1.542(10) . ? C4 H4 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C9 1.532(10) . ? C7 C8 1.538(10) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.527(10) . ? C10 C12 1.530(9) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C15 1.530(9) . ? C13 C14 1.541(9) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C18 1.527(10) . ? C16 C17 1.534(9) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C21 1.531(10) . ? C19 C20 1.538(9) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.518(9) . ? C22 C24 1.534(9) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C27 1.535(10) . ? C25 C26 1.536(10) . ? C25 H25 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C33 1.397(8) . ? C28 C29 1.408(8) . ? C28 B1 1.642(8) . ? C29 C30 1.393(8) . ? C29 H29 0.9500 . ? C30 C31 1.380(9) . ? C30 C34 1.495(9) . ? C31 C32 1.385(9) . ? C31 H31 0.9500 . ? C32 C33 1.396(8) . ? C32 C35 1.479(8) . ? C33 H33 0.9500 . ? C36 C41 1.402(8) . ? C36 C37 1.403(8) . ? C36 B1 1.643(8) . ? C37 C38 1.389(8) . ? C37 H37 0.9500 . ? C38 C39 1.389(8) . ? C38 C42 1.507(7) . ? C39 C40 1.390(8) . ? C39 H39 0.9500 . ? C40 C41 1.391(8) . ? C40 C43 1.501(8) . ? C41 H41 0.9500 . ? C44 C45 1.405(8) . ? C44 C49 1.406(8) . ? C44 B1 1.639(8) . ? C45 C46 1.397(8) . ? C45 H45 0.9500 . ? C46 C47 1.382(8) . ? C46 C50 1.500(8) . ? C47 C48 1.387(8) . ? C47 H47 0.9500 . ? C48 C49 1.392(8) . ? C48 C51 1.500(8) . ? C49 H49 0.9500 . ? C52 C53 1.394(8) . ? C52 C57 1.402(8) . ? C52 B1 1.639(8) . ? C53 C54 1.398(8) . ? C53 H53 0.9500 . ? C54 C55 1.391(8) . ? C54 C58 1.500(8) . ? C55 C56 1.379(9) . ? C55 H55 0.9500 . ? C56 C57 1.395(8) . ? C56 C59 1.504(7) . ? C57 H57 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Rh1 P3 104.24(6) . . ? P1 Rh1 P2 149.91(6) . . ? P3 Rh1 P2 105.47(6) . . ? P1 Rh1 C2B 65.0(8) . . ? P3 Rh1 C2B 164.9(8) . . ? P2 Rh1 C2B 85.0(8) . . ? P1 Rh1 C1A 46.3(2) . . ? P3 Rh1 C1A 150.0(2) . . ? P2 Rh1 C1A 104.4(2) . . ? P1 Rh1 C1B 43.0(8) . . ? P3 Rh1 C1B 144.0(6) . . ? P2 Rh1 C1B 109.2(7) . . ? C2B Rh1 C1B 31.9(6) . . ? P1 Rh1 H1A 68(3) . . ? P3 Rh1 H1A 167(3) . . ? P2 Rh1 H1A 84(3) . . ? C1A Rh1 H1A 22(3) . . ? C1B P1 C7 117.7(19) . . ? C1B P1 C4 98.5(11) . . ? C7 P1 C4 103.4(3) . . ? C7 P1 C1A 110.2(4) . . ? C4 P1 C1A 109.8(4) . . ? C1B P1 Rh1 77.6(19) . . ? C7 P1 Rh1 124.3(2) . . ? C4 P1 Rh1 128.3(2) . . ? C1A P1 Rh1 73.8(4) . . ? C10 P2 C16 102.1(3) . . ? C10 P2 C13 103.4(3) . . ? C16 P2 C13 106.7(3) . . ? C10 P2 Rh1 113.0(2) . . ? C16 P2 Rh1 104.7(2) . . ? C13 P2 Rh1 124.8(2) . . ? C19 P3 C22 103.2(3) . . ? C19 P3 C25 108.0(3) . . ? C22 P3 C25 99.7(3) . . ? C19 P3 Rh1 115.0(2) . . ? C22 P3 Rh1 116.8(2) . . ? C25 P3 Rh1 112.7(2) . . ? C2A C1A C3A 108.7(8) . . ? C2A C1A P1 118.2(7) . . ? C3A C1A P1 115.3(6) . . ? C2A C1A Rh1 119.5(6) . . ? C3A C1A Rh1 126.8(8) . . ? P1 C1A Rh1 60.0(3) . . ? C2A C1A H1A 106(5) . . ? C3A C1A H1A 103(5) . . ? P1 C1A H1A 104(5) . . ? Rh1 C1A H1A 45(5) . . ? C2B C1B C3B 125(3) . . ? C2B C1B P1 107(2) . . ? C3B C1B P1 126(3) . . ? C2B C1B Rh1 72(3) . . ? C3B C1B Rh1 123(4) . . ? P1 C1B Rh1 59.4(13) . . ? P1 C1B H1A 103(5) . . ? Rh1 C1B H1A 45(5) . . ? C1B C2B Rh1 77(3) . . ? C1B C2B H2D 115(10) . . ? Rh1 C2B H2D 97(5) . . ? C1B C2B H2E 124(10) . . ? Rh1 C2B H2E 97(5) . . ? H2D C2B H2E 121(4) . . ? C1B C3B H3D 109.5 . . ? C1B C3B H3E 109.5 . . ? H3D C3B H3E 109.5 . . ? C1B C3B H3F 109.5 . . ? H3D C3B H3F 109.5 . . ? H3E C3B H3F 109.5 . . ? C5 C4 C6 109.1(6) . . ? C5 C4 P1 113.8(5) . . ? C6 C4 P1 110.6(5) . . ? C5 C4 H4 107.7 . . ? C6 C4 H4 107.7 . . ? P1 C4 H4 107.7 . . ? 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 . . ? C9 C7 C8 112.2(6) . . ? C9 C7 P1 114.0(5) . . ? C8 C7 P1 113.9(5) . . ? C9 C7 H7 105.2 . . ? C8 C7 H7 105.2 . . ? P1 C7 H7 105.2 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C12 109.1(6) . . ? C11 C10 P2 113.0(5) . . ? C12 C10 P2 111.2(5) . . ? C11 C10 H10 107.8 . . ? C12 C10 H10 107.8 . . ? P2 C10 H10 107.8 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? 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 . . ? C15 C13 C14 109.0(5) . . ? C15 C13 P2 111.9(4) . . ? C14 C13 P2 117.7(5) . . ? C15 C13 H13 105.8 . . ? C14 C13 H13 105.8 . . ? P2 C13 H13 105.8 . . ? 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 . . ? C18 C16 C17 111.1(6) . . ? C18 C16 P2 116.8(5) . . ? C17 C16 P2 112.8(5) . . ? C18 C16 H16 105.0 . . ? C17 C16 H16 105.0 . . ? P2 C16 H16 105.0 . . ? 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 . . ? C21 C19 C20 110.4(6) . . ? C21 C19 P3 116.7(5) . . ? C20 C19 P3 112.8(5) . . ? C21 C19 H19 105.3 . . ? C20 C19 H19 105.3 . . ? P3 C19 H19 105.3 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C24 110.6(6) . . ? C23 C22 P3 115.3(5) . . ? C24 C22 P3 109.8(4) . . ? C23 C22 H22 106.9 . . ? C24 C22 H22 106.9 . . ? P3 C22 H22 106.9 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 C25 C26 109.3(6) . . ? C27 C25 P3 111.7(5) . . ? C26 C25 P3 118.0(5) . . ? C27 C25 H25 105.6 . . ? C26 C25 H25 105.6 . . ? P3 C25 H25 105.6 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C33 C28 C29 115.8(5) . . ? C33 C28 B1 122.3(5) . . ? C29 C28 B1 121.7(5) . . ? C30 C29 C28 121.8(6) . . ? C30 C29 H29 119.1 . . ? C28 C29 H29 119.1 . . ? C31 C30 C29 121.0(6) . . ? C31 C30 C34 118.0(5) . . ? C29 C30 C34 120.9(6) . . ? C30 C31 C32 118.5(5) . . ? C30 C31 H31 120.8 . . ? C32 C31 H31 120.8 . . ? C31 C32 C33 120.4(6) . . ? C31 C32 C35 120.2(5) . . ? C33 C32 C35 119.4(5) . . ? C32 C33 C28 122.4(6) . . ? C32 C33 H33 118.8 . . ? C28 C33 H33 118.8 . . ? F1 C34 F3 106.9(6) . . ? F1 C34 F2 105.6(5) . . ? F3 C34 F2 105.1(5) . . ? F1 C34 C30 114.1(5) . . ? F3 C34 C30 112.3(5) . . ? F2 C34 C30 112.2(6) . . ? F6B C35 F5B 108.7(13) . . ? F6D C35 F5D 105.8(14) . . ? F6B C35 F4B 104.1(13) . . ? F5B C35 F4B 105.8(12) . . ? F6A C35 F4A 106.4(10) . . ? F6D C35 F4D 104.4(14) . . ? F5D C35 F4D 104.5(14) . . ? F5C C35 F4C 110.4(8) . . ? F6A C35 F5A 105.5(9) . . ? F4A C35 F5A 104.4(10) . . ? F5C C35 F6C 105.2(8) . . ? F4C C35 F6C 100.0(8) . . ? C41 C36 C37 115.7(5) . . ? C41 C36 B1 123.2(5) . . ? C37 C36 B1 121.0(5) . . ? C38 C37 C36 122.2(5) . . ? C38 C37 H37 118.9 . . ? C36 C37 H37 118.9 . . ? C39 C38 C37 121.2(5) . . ? C39 C38 C42 119.8(5) . . ? C37 C38 C42 118.9(5) . . ? C38 C39 C40 117.5(5) . . ? C38 C39 H39 121.3 . . ? C40 C39 H39 121.3 . . ? C39 C40 C41 121.3(5) . . ? C39 C40 C43 119.4(5) . . ? C41 C40 C43 119.2(5) . . ? C40 C41 C36 122.0(5) . . ? C40 C41 H41 119.0 . . ? C36 C41 H41 119.0 . . ? F7B C42 F8B 105.7(8) . . ? F9A C42 F8A 106.5(7) . . ? F9A C42 F7A 106.6(8) . . ? F8A C42 F7A 107.2(8) . . ? F7B C42 F9B 107.3(8) . . ? F8B C42 F9B 105.8(9) . . ? F9A C42 C38 114.4(7) . . ? F7B C42 C38 115.3(7) . . ? F8B C42 C38 113.1(7) . . ? F8A C42 C38 110.9(7) . . ? F7A C42 C38 110.8(7) . . ? F9B C42 C38 109.2(7) . . ? F10 C43 F12 106.1(5) . . ? F10 C43 F11 106.8(5) . . ? F12 C43 F11 106.1(5) . . ? F10 C43 C40 112.7(5) . . ? F12 C43 C40 112.2(5) . . ? F11 C43 C40 112.6(5) . . ? C45 C44 C49 115.8(5) . . ? C45 C44 B1 121.9(5) . . ? C49 C44 B1 122.1(5) . . ? C46 C45 C44 122.0(5) . . ? C46 C45 H45 119.0 . . ? C44 C45 H45 119.0 . . ? C47 C46 C45 120.8(5) . . ? C47 C46 C50 119.1(5) . . ? C45 C46 C50 120.1(5) . . ? C46 C47 C48 118.4(5) . . ? C46 C47 H47 120.8 . . ? C48 C47 H47 120.8 . . ? C47 C48 C49 120.8(5) . . ? C47 C48 C51 117.3(5) . . ? C49 C48 C51 121.9(5) . . ? C48 C49 C44 122.1(5) . . ? C48 C49 H49 119.0 . . ? C44 C49 H49 119.0 . . ? F13 C50 F15 106.5(6) . . ? F13 C50 F14 106.6(5) . . ? F15 C50 F14 106.1(5) . . ? F13 C50 C46 112.4(5) . . ? F15 C50 C46 112.4(5) . . ? F14 C50 C46 112.3(5) . . ? F17A C51 F18A 108.1(9) . . ? F17B C51 F16B 105.9(12) . . ? F17B C51 F18B 104.5(13) . . ? F16B C51 F18B 105.3(14) . . ? F17A C51 F16A 106.2(7) . . ? F18A C51 F16A 105.1(9) . . ? F17A C51 C48 113.9(11) . . ? F17B C51 C48 112.0(19) . . ? F18A C51 C48 113.2(16) . . ? F16B C51 C48 118(2) . . ? F18B C51 C48 110(3) . . ? F16A C51 C48 109.7(10) . . ? C53 C52 C57 116.0(5) . . ? C53 C52 B1 124.2(5) . . ? C57 C52 B1 119.6(5) . . ? C52 C53 C54 122.4(5) . . ? C52 C53 H53 118.8 . . ? C54 C53 H53 118.8 . . ? C55 C54 C53 120.5(6) . . ? C55 C54 C58 120.7(5) . . ? C53 C54 C58 118.8(5) . . ? C56 C55 C54 117.9(5) . . ? C56 C55 H55 121.0 . . ? C54 C55 H55 121.0 . . ? C55 C56 C57 121.4(5) . . ? C55 C56 C59 121.2(5) . . ? C57 C56 C59 117.3(5) . . ? C56 C57 C52 121.8(5) . . ? C56 C57 H57 119.1 . . ? C52 C57 H57 119.1 . . ? F20B C58 F21B 106.8(13) . . ? F20B C58 F19B 105.3(14) . . ? F21B C58 F19B 104.7(12) . . ? F19A C58 F20A 106.1(8) . . ? F19A C58 F21A 108.4(7) . . ? F20A C58 F21A 103.5(8) . . ? F20B C58 C54 118(2) . . ? F21B C58 C54 114.7(14) . . ? F19B C58 C54 106.4(19) . . ? F19A C58 C54 115.9(10) . . ? F20A C58 C54 110.9(11) . . ? F21A C58 C54 111.2(7) . . ? F22A C59 F24A 107.8(4) . . ? F24B C59 F23B 105.7(13) . . ? F24B C59 F22B 102.5(12) . . ? F23B C59 F22B 101.6(13) . . ? F22A C59 F23A 105.6(4) . . ? F24A C59 F23A 106.3(5) . . ? F22A C59 C56 112.3(4) . . ? F24B C59 C56 121.5(14) . . ? F24A C59 C56 112.1(4) . . ? F23B C59 C56 121.7(13) . . ? F22B C59 C56 99.7(13) . . ? F23A C59 C56 112.4(4) . . ? C52 B1 C44 113.2(5) . . ? C52 B1 C28 103.6(4) . . ? C44 B1 C28 112.6(4) . . ? C52 B1 C36 111.9(4) . . ? C44 B1 C36 104.4(4) . . ? C28 B1 C36 111.5(5) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.964 _refine_diff_density_min -0.897 _refine_diff_density_rms 0.075 #===END data_4 _database_code_depnum_ccdc_archive 'CCDC 705128' #---------------------------------- # [Rh(PiPr3)2(PiPr2(C3H5))][BArF4] #---------------------------------- # start Validation Reply Form _vrf_PLAT029_4 ; PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.95 RESPONSE: Diffraction was weak at high angle. The completeness to 23 degress is 97.4% ; _vrf_PLAT242_4 ; PROBLEM: Check Low Ueq as Compared to Neighbors RESPONSE: The structure contains a significant degree of disorder. See details in supplementary information or _refine_special_details. ; _vrf_PLAT301_4 ; PROBLEM: Main Residue Disorder ......................... 10.00 Perc.. RESPONSE: The structure contains a significant degree of disorder. See details in supplementary information or _refine_special_details. ; # end Validation Reply Form #============================================================================== #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic . _chemical_name_common . _chemical_melting_point 'not measured' _chemical_formula_moiety 'C27 H61 P3 Rh, C32 H12 B F24' _chemical_formula_sum 'C59 H73 B F24 P3 Rh' _chemical_formula_weight 1444.80 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 19.3219(2) _cell_length_b 17.7292(2) _cell_length_c 29.0445(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.6182(4) _cell_angle_gamma 90.00 _cell_volume 9883.24(18) _cell_formula_units_Z 6 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 16608 _cell_measurement_theta_min 5.097 _cell_measurement_theta_max 27.485 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4428 _exptl_absorpt_coefficient_mu 0.436 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.746 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details 'Denzo/Scalepack (Otwinowski & Minor 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 31319 _diffrn_reflns_av_R_equivalents 0.0396 _diffrn_reflns_av_sigmaI/netI 0.0736 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 5.12 _diffrn_reflns_theta_max 26.37 _reflns_number_total 31319 _reflns_number_gt 24842 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997)' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Alkene protons were located on the Fourier difference map and restrained. Rotational disorder of the CF3 groups was present in the anions. The relevant fluorine atoms, or in some cases the entire CF3, were modelled over two sites and the geometries restrained where necessary. Restraints to the thermal parameters were applied where necessary in order to maintain sensible values. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+14.4408P] 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 (1983), 11477 Friedel pairs' _refine_ls_abs_structure_Flack 0.064(15) _refine_ls_number_reflns 31319 _refine_ls_number_parameters 2558 _refine_ls_number_restraints 442 _refine_ls_R_factor_all 0.0780 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.0990 _refine_ls_wR_factor_gt 0.0882 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.061 _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 0.73452(2) 0.33210(2) 0.963055(14) 0.02862(10) Uani 1 1 d D . . P1 P 0.63245(8) 0.27046(9) 0.93918(6) 0.0374(4) Uani 1 1 d . . . P2 P 0.83136(7) 0.41157(8) 0.95181(5) 0.0296(3) Uani 1 1 d . . . P3 P 0.75889(8) 0.27836(9) 1.03697(5) 0.0354(4) Uani 1 1 d . . . C1 C 0.6411(3) 0.3624(3) 0.9172(2) 0.0392(15) Uani 1 1 d D . . C2 C 0.6968(3) 0.3685(3) 0.8907(2) 0.0406(15) Uani 1 1 d D . . H2A H 0.7131(13) 0.4157(14) 0.8848(8) 0.049 Uiso 1 1 d D . . H2B H 0.7039(13) 0.3312(15) 0.8700(8) 0.049 Uiso 1 1 d D . . C3 C 0.6018(3) 0.4300(3) 0.9301(3) 0.0570(19) Uani 1 1 d . . . H3A H 0.5628 0.4395 0.9062 0.085 Uiso 1 1 calc R . . H3B H 0.6329 0.4738 0.9328 0.085 Uiso 1 1 calc R . . H3C H 0.5840 0.4210 0.9599 0.085 Uiso 1 1 calc R . . C4 C 0.5489(3) 0.2647(4) 0.9639(3) 0.0527(18) Uani 1 1 d . . . H4 H 0.5515 0.3016 0.9901 0.063 Uiso 1 1 calc R . . C5 C 0.4854(4) 0.2872(4) 0.9296(3) 0.084(3) Uani 1 1 d U . . H5A H 0.4455 0.2973 0.9466 0.126 Uiso 1 1 calc R . . H5B H 0.4739 0.2459 0.9076 0.126 Uiso 1 1 calc R . . H5C H 0.4965 0.3326 0.9126 0.126 Uiso 1 1 calc R . . C6 C 0.5350(3) 0.1867(4) 0.9843(3) 0.063(2) Uani 1 1 d . . . H6A H 0.5282 0.1495 0.9592 0.094 Uiso 1 1 calc R . . H6B H 0.4931 0.1891 1.0003 0.094 Uiso 1 1 calc R . . H6C H 0.5749 0.1719 1.0064 0.094 Uiso 1 1 calc R . . C7 C 0.6301(3) 0.1961(3) 0.8936(2) 0.0472(16) Uani 1 1 d . . . H7 H 0.6042 0.1525 0.9051 0.057 Uiso 1 1 calc R . . C8 C 0.7015(3) 0.1663(4) 0.8856(2) 0.0525(17) Uani 1 1 d . . . H8A H 0.7245 0.2027 0.8670 0.079 Uiso 1 1 calc R . . H8B H 0.6962 0.1181 0.8690 0.079 Uiso 1 1 calc R . . H8C H 0.7298 0.1589 0.9155 0.079 Uiso 1 1 calc R . . C9 C 0.5903(4) 0.2192(5) 0.8470(3) 0.085(3) Uani 1 1 d . . . H9A H 0.5855 0.1754 0.8262 0.127 Uiso 1 1 calc R . . H9B H 0.6159 0.2591 0.8329 0.127 Uiso 1 1 calc R . . H9C H 0.5439 0.2378 0.8519 0.127 Uiso 1 1 calc R . . C10 C 0.8149(3) 0.5150(3) 0.9471(2) 0.0380(14) Uani 1 1 d . . . H10 H 0.8616 0.5395 0.9474 0.046 Uiso 1 1 calc R . . C11 C 0.7697(3) 0.5448(3) 0.9033(2) 0.0466(16) Uani 1 1 d . . . H11A H 0.7708 0.6000 0.9031 0.070 Uiso 1 1 calc R . . H11B H 0.7216 0.5275 0.9035 0.070 Uiso 1 1 calc R . . H11C H 0.7882 0.5256 0.8755 0.070 Uiso 1 1 calc R . . C12 C 0.7851(4) 0.5418(4) 0.9910(2) 0.0571(19) Uani 1 1 d . . . H12A H 0.7398 0.5176 0.9928 0.086 Uiso 1 1 calc R . . H12B H 0.7790 0.5967 0.9898 0.086 Uiso 1 1 calc R . . H12C H 0.8172 0.5282 1.0183 0.086 Uiso 1 1 calc R . . C13 C 0.8611(3) 0.3858(3) 0.8956(2) 0.0390(15) Uani 1 1 d . . . H13 H 0.8222 0.4012 0.8717 0.047 Uiso 1 1 calc R . . C14 C 0.8680(3) 0.3001(3) 0.8896(2) 0.0448(16) Uani 1 1 d . . . H14A H 0.9122 0.2830 0.9062 0.067 Uiso 1 1 calc R . . H14B H 0.8670 0.2881 0.8566 0.067 Uiso 1 1 calc R . . H14C H 0.8293 0.2746 0.9021 0.067 Uiso 1 1 calc R . . C15 C 0.9259(3) 0.4279(4) 0.8822(2) 0.0544(19) Uani 1 1 d . . . H15A H 0.9303 0.4191 0.8494 0.082 Uiso 1 1 calc R . . H15B H 0.9676 0.4092 0.9011 0.082 Uiso 1 1 calc R . . H15C H 0.9207 0.4821 0.8876 0.082 Uiso 1 1 calc R . . C16 C 0.9103(3) 0.4117(4) 0.9948(2) 0.0465(16) Uani 1 1 d . . . H16 H 0.8924 0.4126 1.0257 0.056 Uiso 1 1 calc R . . C17 C 0.9513(3) 0.3380(4) 0.9940(2) 0.0561(18) Uani 1 1 d . . . H17A H 0.9795 0.3308 1.0240 0.084 Uiso 1 1 calc R . . H17B H 0.9819 0.3402 0.9694 0.084 Uiso 1 1 calc R . . H17C H 0.9188 0.2957 0.9882 0.084 Uiso 1 1 calc R . . C18 C 0.9609(3) 0.4789(4) 0.9955(2) 0.062(2) Uani 1 1 d . . . H18A H 0.9749 0.4864 0.9644 0.092 Uiso 1 1 calc R . . H18B H 1.0023 0.4685 1.0174 0.092 Uiso 1 1 calc R . . H18C H 0.9379 0.5245 1.0051 0.092 Uiso 1 1 calc R . . C19 C 0.6773(3) 0.2806(4) 1.0656(2) 0.0465(16) Uani 1 1 d . . . H19 H 0.6430 0.2496 1.0454 0.056 Uiso 1 1 calc R . . C20 C 0.6453(4) 0.3603(4) 1.0653(3) 0.065(2) Uani 1 1 d . . . H20A H 0.6677 0.3892 1.0917 0.097 Uiso 1 1 calc R . . H20B H 0.5952 0.3564 1.0677 0.097 Uiso 1 1 calc R . . H20C H 0.6526 0.3860 1.0364 0.097 Uiso 1 1 calc R . . C21 C 0.6803(4) 0.2448(4) 1.1142(2) 0.068(2) Uani 1 1 d . . . H21A H 0.6330 0.2406 1.1231 0.102 Uiso 1 1 calc R . . H21B H 0.7087 0.2764 1.1367 0.102 Uiso 1 1 calc R . . H21C H 0.7011 0.1944 1.1137 0.102 Uiso 1 1 calc R . . C22 C 0.8295(3) 0.3160(4) 1.0791(2) 0.0458(16) Uani 1 1 d . . . H22 H 0.8707 0.3208 1.0614 0.055 Uiso 1 1 calc R . . C23 C 0.8140(4) 0.3958(4) 1.0938(2) 0.0572(19) Uani 1 1 d . . . H23A H 0.8576 0.4209 1.1057 0.086 Uiso 1 1 calc R . . H23B H 0.7829 0.3941 1.1181 0.086 Uiso 1 1 calc R . . H23C H 0.7915 0.4237 1.0670 0.086 Uiso 1 1 calc R . . C24 C 0.8555(4) 0.2679(4) 1.1221(2) 0.0569(19) Uani 1 1 d . . . H24A H 0.8176 0.2616 1.1415 0.085 Uiso 1 1 calc R . . H24B H 0.8949 0.2933 1.1400 0.085 Uiso 1 1 calc R . . H24C H 0.8704 0.2183 1.1121 0.085 Uiso 1 1 calc R . . C25 C 0.7791(3) 0.1759(3) 1.0367(2) 0.0399(15) Uani 1 1 d . . . H25 H 0.7920 0.1603 1.0696 0.048 Uiso 1 1 calc R . . C26 C 0.7192(4) 0.1257(3) 1.0169(2) 0.0489(16) Uani 1 1 d . . . H26A H 0.7361 0.0741 1.0136 0.073 Uiso 1 1 calc R . . H26B H 0.6999 0.1448 0.9864 0.073 Uiso 1 1 calc R . . H26C H 0.6828 0.1259 1.0377 0.073 Uiso 1 1 calc R . . C27 C 0.8431(3) 0.1620(4) 1.0110(2) 0.0519(17) Uani 1 1 d . . . H27A H 0.8348 0.1831 0.9797 0.078 Uiso 1 1 calc R . . H27B H 0.8515 0.1076 1.0091 0.078 Uiso 1 1 calc R . . H27C H 0.8840 0.1863 1.0280 0.078 Uiso 1 1 calc R . . Rh2 Rh 0.61300(2) 0.72949(2) 0.677089(14) 0.02734(10) Uani 1 1 d D . . P11 P 0.69041(7) 0.77841(8) 0.73571(5) 0.0313(3) Uani 1 1 d . . . P12 P 0.57807(8) 0.64704(8) 0.61322(5) 0.0327(3) Uani 1 1 d . . . P13 P 0.52129(7) 0.81527(8) 0.67997(5) 0.0340(4) Uani 1 1 d . . . C101 C 0.6934(3) 0.6792(3) 0.72728(19) 0.0317(13) Uani 1 1 d D . . C102 C 0.7104(3) 0.6597(3) 0.6837(2) 0.0335(13) Uani 1 1 d D . . H2C H 0.7453(12) 0.6854(15) 0.6713(9) 0.040 Uiso 1 1 d D . . H2D H 0.7016(13) 0.6118(13) 0.6729(9) 0.040 Uiso 1 1 d D . . C103 C 0.6720(3) 0.6220(3) 0.7608(2) 0.0449(15) Uani 1 1 d . . . H3E H 0.7133 0.6036 0.7802 0.067 Uiso 1 1 calc R . . H3D H 0.6487 0.5797 0.7437 0.067 Uiso 1 1 calc R . . H3F H 0.6399 0.6453 0.7804 0.067 Uiso 1 1 calc R . . C104 C 0.6843(3) 0.7966(3) 0.79809(19) 0.0377(14) Uani 1 1 d . . . H104 H 0.6409 0.7712 0.8059 0.045 Uiso 1 1 calc R . . C105 C 0.7453(4) 0.7633(4) 0.8304(2) 0.0587(19) Uani 1 1 d . . . H5D H 0.7358 0.7685 0.8627 0.088 Uiso 1 1 calc R . . H5E H 0.7882 0.7904 0.8260 0.088 Uiso 1 1 calc R . . H5F H 0.7507 0.7098 0.8231 0.088 Uiso 1 1 calc R . . C106 C 0.6776(4) 0.8805(4) 0.8098(2) 0.0518(18) Uani 1 1 d . . . H6E H 0.7187 0.9077 0.8018 0.078 Uiso 1 1 calc R . . H6D H 0.6740 0.8862 0.8430 0.078 Uiso 1 1 calc R . . H6F H 0.6357 0.9013 0.7920 0.078 Uiso 1 1 calc R . . C107 C 0.7712(3) 0.8257(4) 0.7223(2) 0.0437(15) Uani 1 1 d . . . H107 H 0.7770 0.8715 0.7425 0.052 Uiso 1 1 calc R . . C108 C 0.7673(3) 0.8534(4) 0.6721(2) 0.0576(19) Uani 1 1 d . . . H8D H 0.7710 0.8102 0.6514 0.086 Uiso 1 1 calc R . . H8E H 0.8056 0.8885 0.6691 0.086 Uiso 1 1 calc R . . H8F H 0.7227 0.8790 0.6636 0.086 Uiso 1 1 calc R . . C109 C 0.8371(3) 0.7773(4) 0.7342(3) 0.063(2) Uani 1 1 d . . . H9D H 0.8785 0.8078 0.7307 0.095 Uiso 1 1 calc R . . H9E H 0.8357 0.7339 0.7132 0.095 Uiso 1 1 calc R . . H9F H 0.8392 0.7595 0.7662 0.095 Uiso 1 1 calc R . . C110 C 0.5602(3) 0.5469(3) 0.6270(2) 0.0416(15) Uani 1 1 d . . . H110 H 0.5409 0.5230 0.5971 0.050 Uiso 1 1 calc R . . C111 C 0.6223(4) 0.4983(3) 0.6463(2) 0.0502(17) Uani 1 1 d . . . H11D H 0.6078 0.4454 0.6470 0.075 Uiso 1 1 calc R . . H11E H 0.6390 0.5148 0.6779 0.075 Uiso 1 1 calc R . . H11F H 0.6598 0.5035 0.6265 0.075 Uiso 1 1 calc R . . C112 C 0.5028(4) 0.5422(4) 0.6587(2) 0.0547(18) Uani 1 1 d . . . H12F H 0.5170 0.5701 0.6873 0.082 Uiso 1 1 calc R . . H12D H 0.4946 0.4893 0.6661 0.082 Uiso 1 1 calc R . . H12E H 0.4599 0.5642 0.6430 0.082 Uiso 1 1 calc R . . C113 C 0.6506(3) 0.6420(3) 0.57712(19) 0.0407(15) Uani 1 1 d . . . H113 H 0.6893 0.6167 0.5973 0.049 Uiso 1 1 calc R . . C114 C 0.6798(3) 0.7189(4) 0.5663(2) 0.0507(16) Uani 1 1 d . . . H14D H 0.6498 0.7422 0.5407 0.076 Uiso 1 1 calc R . . H14E H 0.7270 0.7128 0.5574 0.076 Uiso 1 1 calc R . . H14F H 0.6815 0.7512 0.5937 0.076 Uiso 1 1 calc R . . C115 C 0.6390(4) 0.5923(4) 0.5335(2) 0.063(2) Uani 1 1 d . . . H15D H 0.6835 0.5846 0.5210 0.095 Uiso 1 1 calc R . . H15E H 0.6062 0.6172 0.5101 0.095 Uiso 1 1 calc R . . H15F H 0.6201 0.5434 0.5415 0.095 Uiso 1 1 calc R . . C116 C 0.4985(3) 0.6686(3) 0.57264(19) 0.0407(15) Uani 1 1 d . . . H116 H 0.4623 0.6826 0.5931 0.049 Uiso 1 1 calc R . . C117 C 0.5079(3) 0.7389(4) 0.5442(2) 0.0544(18) Uani 1 1 d . . . H17D H 0.4621 0.7584 0.5316 0.082 Uiso 1 1 calc R . . H17E H 0.5348 0.7264 0.5186 0.082 Uiso 1 1 calc R . . H17F H 0.5327 0.7774 0.5639 0.082 Uiso 1 1 calc R . . C118 C 0.4649(4) 0.6055(4) 0.5412(2) 0.0584(19) Uani 1 1 d . . . H18D H 0.4983 0.5877 0.5207 0.088 Uiso 1 1 calc R . . H18E H 0.4233 0.6251 0.5226 0.088 Uiso 1 1 calc R . . H18F H 0.4518 0.5636 0.5604 0.088 Uiso 1 1 calc R . . C119 C 0.5064(3) 0.8228(4) 0.74173(19) 0.0413(15) Uani 1 1 d . . . H119 H 0.5512 0.8428 0.7579 0.050 Uiso 1 1 calc R . . C120 C 0.4963(3) 0.7468(4) 0.7647(2) 0.0509(18) Uani 1 1 d . . . H20D H 0.4475 0.7313 0.7582 0.076 Uiso 1 1 calc R . . H20E H 0.5087 0.7513 0.7982 0.076 Uiso 1 1 calc R . . H20F H 0.5262 0.7090 0.7523 0.076 Uiso 1 1 calc R . . C121 C 0.4511(4) 0.8790(4) 0.7528(2) 0.066(2) Uani 1 1 d . . . H21D H 0.4547 0.8870 0.7864 0.098 Uiso 1 1 calc R . . H21E H 0.4048 0.8592 0.7419 0.098 Uiso 1 1 calc R . . H21F H 0.4582 0.9271 0.7374 0.098 Uiso 1 1 calc R . . C122 C 0.4351(3) 0.7986(3) 0.6460(2) 0.0422(15) Uani 1 1 d . . . H122 H 0.4460 0.7838 0.6144 0.051 Uiso 1 1 calc R . . C123 C 0.3973(3) 0.7302(4) 0.6637(2) 0.0556(17) Uani 1 1 d . . . H23D H 0.3612 0.7129 0.6395 0.083 Uiso 1 1 calc R . . H23E H 0.3757 0.7446 0.6913 0.083 Uiso 1 1 calc R . . H23F H 0.4309 0.6894 0.6716 0.083 Uiso 1 1 calc R . . C124 C 0.3840(3) 0.8649(4) 0.6379(3) 0.060(2) Uani 1 1 d . . . H24E H 0.3738 0.8850 0.6678 0.090 Uiso 1 1 calc R . . H24D H 0.3407 0.8473 0.6202 0.090 Uiso 1 1 calc R . . H24F H 0.4048 0.9045 0.6204 0.090 Uiso 1 1 calc R . . C125 C 0.5394(3) 0.9145(3) 0.6638(2) 0.0455(16) Uani 1 1 d . . . H125 H 0.4949 0.9430 0.6645 0.055 Uiso 1 1 calc R . . C126 C 0.5936(3) 0.9543(4) 0.6969(3) 0.0556(19) Uani 1 1 d . . . H26D H 0.6038 1.0037 0.6842 0.083 Uiso 1 1 calc R . . H26E H 0.6363 0.9240 0.7011 0.083 Uiso 1 1 calc R . . H26F H 0.5758 0.9610 0.7269 0.083 Uiso 1 1 calc R . . C127 C 0.5569(4) 0.9177(4) 0.6138(2) 0.0528(18) Uani 1 1 d . . . H27D H 0.5962 0.8842 0.6103 0.079 Uiso 1 1 calc R . . H27E H 0.5693 0.9695 0.6063 0.079 Uiso 1 1 calc R . . H27F H 0.5163 0.9016 0.5927 0.079 Uiso 1 1 calc R . . Rh3 Rh 0.87798(2) 0.72057(2) 0.334871(14) 0.02752(10) Uani 1 1 d D . . P21 P 0.80130(8) 0.77751(9) 0.27890(5) 0.0338(4) Uani 1 1 d . . . P22 P 0.90906(8) 0.63543(8) 0.39774(5) 0.0344(3) Uani 1 1 d . . . P23 P 0.97658(8) 0.79596(9) 0.32962(6) 0.0389(4) Uani 1 1 d . . . C201 C 0.7890(3) 0.6795(3) 0.28734(18) 0.0314(13) Uani 1 1 d D . . C202 C 0.7748(3) 0.6623(3) 0.33253(19) 0.0330(13) Uani 1 1 d D . . H2E H 0.7436(12) 0.6915(15) 0.3458(9) 0.040 Uiso 1 1 d D . . H2F H 0.7799(13) 0.6134(13) 0.3422(9) 0.040 Uiso 1 1 d D . . C203 C 0.8014(3) 0.6196(3) 0.2526(2) 0.0423(15) Uani 1 1 d . . . H3H H 0.7569 0.6054 0.2350 0.063 Uiso 1 1 calc R . . H3G H 0.8223 0.5752 0.2688 0.063 Uiso 1 1 calc R . . H3I H 0.8329 0.6390 0.2313 0.063 Uiso 1 1 calc R . . C204 C 0.8020(3) 0.7930(4) 0.2164(2) 0.0477(17) Uani 1 1 d . . . H204 H 0.8391 0.7594 0.2065 0.057 Uiso 1 1 calc R . . C205 C 0.7338(4) 0.7696(4) 0.1875(2) 0.0598(19) Uani 1 1 d . . . H5H H 0.7406 0.7690 0.1546 0.090 Uiso 1 1 calc R . . H5I H 0.6971 0.8058 0.1925 0.090 Uiso 1 1 calc R . . H5G H 0.7202 0.7192 0.1969 0.090 Uiso 1 1 calc R . . C206 C 0.8206(4) 0.8732(4) 0.2028(3) 0.073(2) Uani 1 1 d . . . H6G H 0.7870 0.9088 0.2135 0.110 Uiso 1 1 calc R . . H6I H 0.8192 0.8766 0.1691 0.110 Uiso 1 1 calc R . . H6H H 0.8675 0.8857 0.2173 0.110 Uiso 1 1 calc R . . C207 C 0.7292(3) 0.8362(4) 0.2973(2) 0.0434(15) Uani 1 1 d . . . H207 H 0.7268 0.8825 0.2775 0.052 Uiso 1 1 calc R . . C208 C 0.7425(3) 0.8630(4) 0.3468(2) 0.0547(18) Uani 1 1 d . . . H8H H 0.7418 0.8198 0.3678 0.082 Uiso 1 1 calc R . . H8I H 0.7062 0.8990 0.3529 0.082 Uiso 1 1 calc R . . H8G H 0.7881 0.8877 0.3518 0.082 Uiso 1 1 calc R . . C209 C 0.6571(3) 0.7983(4) 0.2885(3) 0.0577(19) Uani 1 1 d . . . H9G H 0.6210 0.8344 0.2949 0.087 Uiso 1 1 calc R . . H9H H 0.6557 0.7544 0.3089 0.087 Uiso 1 1 calc R . . H9I H 0.6488 0.7820 0.2561 0.087 Uiso 1 1 calc R . . C210 C 0.9172(4) 0.5345(3) 0.3823(2) 0.0488(17) Uani 1 1 d . . . H210 H 0.9351 0.5082 0.4117 0.059 Uiso 1 1 calc R . . C211 C 0.8510(4) 0.4927(4) 0.3634(2) 0.0553(19) Uani 1 1 d . . . H11G H 0.8611 0.4388 0.3612 0.083 Uiso 1 1 calc R . . H11H H 0.8342 0.5122 0.3325 0.083 Uiso 1 1 calc R . . H11I H 0.8152 0.5003 0.3842 0.083 Uiso 1 1 calc R . . C212 C 0.9730(4) 0.5243(4) 0.3497(3) 0.062(2) Uani 1 1 d . . . H12G H 0.9601 0.5531 0.3212 0.093 Uiso 1 1 calc R . . H12H H 0.9769 0.4708 0.3421 0.093 Uiso 1 1 calc R . . H12I H 1.0178 0.5426 0.3649 0.093 Uiso 1 1 calc R . . C213 C 0.8384(3) 0.6376(4) 0.43590(19) 0.0428(15) Uani 1 1 d . . . H213 H 0.7968 0.6161 0.4167 0.051 Uiso 1 1 calc R . . C214 C 0.8169(3) 0.7173(4) 0.4478(2) 0.0528(17) Uani 1 1 d . . . H14G H 0.8489 0.7366 0.4738 0.079 Uiso 1 1 calc R . . H14I H 0.7694 0.7166 0.4564 0.079 Uiso 1 1 calc R . . H14H H 0.8187 0.7501 0.4207 0.079 Uiso 1 1 calc R . . C215 C 0.8486(4) 0.5878(4) 0.4791(2) 0.066(2) Uani 1 1 d . . . H15G H 0.8048 0.5850 0.4930 0.100 Uiso 1 1 calc R . . H15I H 0.8850 0.6094 0.5015 0.100 Uiso 1 1 calc R . . H15H H 0.8624 0.5370 0.4704 0.100 Uiso 1 1 calc R . . C216 C 0.9918(3) 0.6495(3) 0.4364(2) 0.0444(15) Uani 1 1 d . . . H216 H 1.0275 0.6604 0.4150 0.053 Uiso 1 1 calc R . . C217 C 0.9897(3) 0.7199(4) 0.4660(2) 0.0542(16) Uani 1 1 d . . . H17I H 1.0373 0.7347 0.4778 0.081 Uiso 1 1 calc R . . H17H H 0.9632 0.7096 0.4921 0.081 Uiso 1 1 calc R . . H17G H 0.9673 0.7610 0.4472 0.081 Uiso 1 1 calc R . . C218 C 1.0221(4) 0.5838(4) 0.4667(2) 0.069(2) Uani 1 1 d . . . H18G H 0.9880 0.5674 0.4871 0.103 Uiso 1 1 calc R . . H18H H 1.0647 0.6004 0.4855 0.103 Uiso 1 1 calc R . . H18I H 1.0328 0.5417 0.4468 0.103 Uiso 1 1 calc R . . C219 C 0.9887(3) 0.7968(4) 0.2675(2) 0.061(2) Uani 1 1 d . . . H219 H 0.9463 0.8221 0.2516 0.074 Uiso 1 1 calc R . . C220 C 0.9887(4) 0.7167(6) 0.2463(2) 0.078(3) Uani 1 1 d . . . H20I H 1.0337 0.6925 0.2555 0.117 Uiso 1 1 calc R . . H20H H 0.9808 0.7202 0.2124 0.117 Uiso 1 1 calc R . . H20G H 0.9515 0.6867 0.2575 0.117 Uiso 1 1 calc R . . C221 C 1.0506(4) 0.8431(6) 0.2543(3) 0.095(3) Uani 1 1 d . . . H21G H 1.0475 0.8477 0.2205 0.143 Uiso 1 1 calc R . . H21I H 1.0942 0.8178 0.2659 0.143 Uiso 1 1 calc R . . H21H H 1.0497 0.8935 0.2682 0.143 Uiso 1 1 calc R . . C222 C 1.0631(3) 0.7728(4) 0.3627(2) 0.0488(17) Uani 1 1 d . . . H222 H 1.0527 0.7614 0.3949 0.059 Uiso 1 1 calc R . . C223 C 1.0939(3) 0.6997(4) 0.3456(3) 0.064(2) Uani 1 1 d . . . H23G H 1.1301 0.6810 0.3692 0.096 Uiso 1 1 calc R . . H23H H 1.1142 0.7096 0.3168 0.096 Uiso 1 1 calc R . . H23I H 1.0569 0.6619 0.3399 0.096 Uiso 1 1 calc R . . C224 C 1.1194(3) 0.8338(5) 0.3684(2) 0.0623(19) Uani 1 1 d . . . H24G H 1.1303 0.8500 0.3378 0.093 Uiso 1 1 calc R . . H24H H 1.1614 0.8134 0.3861 0.093 Uiso 1 1 calc R . . H24I H 1.1025 0.8770 0.3849 0.093 Uiso 1 1 calc R . . C225 C 0.9675(3) 0.8971(4) 0.3452(3) 0.0544(19) Uani 1 1 d . . . H225 H 1.0145 0.9201 0.3438 0.065 Uiso 1 1 calc R . . C226 C 0.9174(4) 0.9424(4) 0.3114(3) 0.069(2) Uani 1 1 d . . . H26I H 0.9105 0.9925 0.3244 0.103 Uiso 1 1 calc R . . H26H H 0.8726 0.9161 0.3061 0.103 Uiso 1 1 calc R . . H26G H 0.9371 0.9477 0.2819 0.103 Uiso 1 1 calc R . . C227 C 0.9529(4) 0.9052(4) 0.3951(2) 0.060(2) Uani 1 1 d . . . H27G H 0.9112 0.8760 0.3999 0.090 Uiso 1 1 calc R . . H27I H 0.9453 0.9584 0.4019 0.090 Uiso 1 1 calc R . . H27H H 0.9928 0.8862 0.4157 0.090 Uiso 1 1 calc R . . B1 B 0.2515(3) 0.3255(4) 0.9904(2) 0.0326(14) Uani 1 1 d . . . C301 C 0.3233(3) 0.3206(3) 1.02528(18) 0.0297(12) Uani 1 1 d . . . C302 C 0.3466(3) 0.2530(3) 1.04634(18) 0.0311(13) Uani 1 1 d . . . H302 H 0.3214 0.2080 1.0382 0.037 Uiso 1 1 calc R . . C303 C 0.4054(3) 0.2491(3) 1.07888(18) 0.0313(13) Uani 1 1 d . . . C304 C 0.4423(3) 0.3148(3) 1.0930(2) 0.0370(14) Uani 1 1 d . . . H304 H 0.4823 0.3126 1.1153 0.044 Uiso 1 1 calc R . . C305 C 0.4194(3) 0.3820(3) 1.0738(2) 0.0362(14) Uani 1 1 d . . . C306 C 0.3612(3) 0.3852(3) 1.04058(18) 0.0316(13) Uani 1 1 d . . . H306 H 0.3468 0.4328 1.0279 0.038 Uiso 1 1 calc R . . C307 C 0.4280(3) 0.1746(3) 1.0992(2) 0.0369(14) Uani 1 1 d . . . F301 F 0.4937(2) 0.1732(2) 1.11730(15) 0.0712(12) Uani 1 1 d . . . F302 F 0.3900(2) 0.1536(2) 1.13275(14) 0.0740(13) Uani 1 1 d . . . F303 F 0.4197(2) 0.1189(2) 1.06820(13) 0.0629(11) Uani 1 1 d . . . C308 C 0.4566(4) 0.4532(4) 1.0884(2) 0.0509(17) Uani 1 1 d . . . F304 F 0.5092(2) 0.4451(2) 1.12108(15) 0.0764(13) Uani 1 1 d . . . F305 F 0.4145(2) 0.5049(2) 1.1034(2) 0.112(2) Uani 1 1 d . . . F306 F 0.4844(3) 0.4852(3) 1.05366(17) 0.1101(19) Uani 1 1 d . . . C309 C 0.1917(2) 0.3358(4) 1.02565(18) 0.0348(13) Uani 1 1 d . . . C310 C 0.1826(3) 0.4048(4) 1.04756(19) 0.0410(15) Uani 1 1 d . . . H310 H 0.2079 0.4474 1.0386 0.049 Uiso 1 1 calc R . . C311 C 0.1390(3) 0.4143(4) 1.0814(2) 0.0442(16) Uani 1 1 d . A . C312 C 0.1010(3) 0.3539(4) 1.0952(2) 0.0497(19) Uani 1 1 d . A . H312 H 0.0706 0.3599 1.1185 0.060 Uiso 1 1 calc R . . C313 C 0.1082(3) 0.2849(4) 1.0746(2) 0.0505(18) Uani 1 1 d . . . C314 C 0.1532(3) 0.2761(4) 1.0410(2) 0.0426(15) Uani 1 1 d . B . H314 H 0.1579 0.2275 1.0279 0.051 Uiso 1 1 calc R . . C315 C 0.1345(4) 0.4906(5) 1.1047(2) 0.065(2) Uani 1 1 d . . . F307 F 0.1498(6) 0.4806(5) 1.1507(2) 0.094(2) Uani 0.60 1 d PDU A 1 F308 F 0.1720(6) 0.5404(5) 1.0899(4) 0.101(3) Uani 0.60 1 d PDU A 1 F309 F 0.0691(6) 0.5088(7) 1.1014(4) 0.107(3) Uani 0.60 1 d PDU A 1 F607 F 0.1202(9) 0.5499(8) 1.0715(4) 0.094(2) Uani 0.40 1 d PDU A 2 F608 F 0.0833(10) 0.5039(9) 1.1264(6) 0.101(3) Uani 0.40 1 d PDU A 2 F609 F 0.1943(8) 0.5140(10) 1.1253(6) 0.107(3) Uani 0.40 1 d PDU A 2 C316 C 0.0674(4) 0.2137(5) 1.0840(3) 0.052(2) Uani 0.75 1 d PDU B 1 F310 F 0.1051(4) 0.1628(6) 1.1100(3) 0.079(3) Uani 0.75 1 d PDU B 1 F311 F 0.0133(3) 0.2321(3) 1.1069(3) 0.0661(16) Uani 0.75 1 d PDU B 1 F312 F 0.0396(3) 0.1751(3) 1.0464(2) 0.0838(19) Uani 0.75 1 d PDU B 1 C616 C 0.0740(9) 0.2336(14) 1.1016(6) 0.052(2) Uani 0.25 1 d PDU B 2 F610 F 0.1163(15) 0.173(2) 1.1065(10) 0.079(3) Uani 0.25 1 d PDU B 2 F611 F 0.0533(10) 0.2477(9) 1.1430(6) 0.082(5) Uani 0.25 1 d PDU B 2 F612 F 0.0173(10) 0.2109(12) 1.0738(7) 0.080(5) Uani 0.25 1 d PDU B 2 C317 C 0.2499(3) 0.3965(3) 0.95371(18) 0.0310(13) Uani 1 1 d . . . C318 C 0.3102(3) 0.4202(3) 0.93496(18) 0.0305(13) Uani 1 1 d . . . H318 H 0.3533 0.3967 0.9454 0.037 Uiso 1 1 calc R . . C319 C 0.3090(3) 0.4770(3) 0.90158(17) 0.0283(12) Uani 1 1 d . C . C320 C 0.2476(3) 0.5104(3) 0.88403(17) 0.0302(12) Uani 1 1 d . . . H320 H 0.2468 0.5485 0.8610 0.036 Uiso 1 1 calc R . . C321 C 0.1862(3) 0.4871(3) 0.90100(18) 0.0288(12) Uani 1 1 d . . . C322 C 0.1877(3) 0.4324(3) 0.93527(18) 0.0286(13) Uani 1 1 d . . . H322 H 0.1453 0.4186 0.9467 0.034 Uiso 1 1 calc R . . C323 C 0.3748(4) 0.4996(4) 0.8844(2) 0.0480(17) Uani 1 1 d . . . F313 F 0.3763(5) 0.5702(5) 0.8739(4) 0.086(3) Uani 0.60 1 d PDU C 1 F314 F 0.3760(4) 0.4665(6) 0.8403(3) 0.094(2) Uani 0.60 1 d PDU C 1 F315 F 0.4304(4) 0.4785(7) 0.9058(3) 0.084(3) Uani 0.60 1 d PDU C 1 F613 F 0.4195(8) 0.4486(8) 0.8817(7) 0.086(3) Uani 0.40 1 d PDU C 2 F614 F 0.4126(6) 0.5461(9) 0.9200(4) 0.094(2) Uani 0.40 1 d PDU C 2 F615 F 0.3735(7) 0.5445(12) 0.8499(5) 0.084(3) Uani 0.40 1 d PDU C 2 C324 C 0.1176(3) 0.5191(4) 0.8811(2) 0.0420(15) Uani 1 1 d . . . F316 F 0.1245(2) 0.5741(3) 0.85125(18) 0.0926(17) Uani 1 1 d . . . F317 F 0.0803(2) 0.5456(3) 0.91281(14) 0.0760(13) Uani 1 1 d . . . F318 F 0.07752(18) 0.4672(2) 0.85820(14) 0.0645(11) Uani 1 1 d . . . C325 C 0.2382(3) 0.2516(3) 0.95709(18) 0.0356(14) Uani 1 1 d . . . C326 C 0.1713(3) 0.2319(4) 0.9361(2) 0.0484(16) Uani 1 1 d . D . H326 H 0.1327 0.2620 0.9421 0.058 Uiso 1 1 calc R . . C327 C 0.1598(4) 0.1699(4) 0.9068(2) 0.0553(19) Uani 1 1 d . . . C328 C 0.2133(4) 0.1237(4) 0.8971(2) 0.056(2) Uani 1 1 d . D . H328 H 0.2046 0.0808 0.8777 0.067 Uiso 1 1 calc R . . C329 C 0.2795(4) 0.1411(4) 0.9163(2) 0.0481(17) Uani 1 1 d . . . C330 C 0.2915(3) 0.2040(3) 0.94504(18) 0.0383(15) Uani 1 1 d . D . H330 H 0.3381 0.2153 0.9571 0.046 Uiso 1 1 calc R . . C331 C 0.0921(7) 0.1438(6) 0.8849(4) 0.059(3) Uani 0.60 1 d PDU D 1 F319 F 0.0901(5) 0.1174(6) 0.8417(3) 0.086(3) Uani 0.60 1 d PDU D 1 F320 F 0.0437(11) 0.1996(6) 0.8829(5) 0.097(3) Uani 0.60 1 d PDU D 1 F321 F 0.0660(4) 0.0895(6) 0.9095(3) 0.108(3) Uani 0.60 1 d PDU D 1 C631 C 0.0765(10) 0.1621(9) 0.8939(6) 0.059(3) Uani 0.40 1 d PDU D 2 F619 F 0.0377(7) 0.1456(9) 0.9272(4) 0.114(5) Uani 0.40 1 d PDU D 2 F620 F 0.0683(9) 0.1069(10) 0.8623(6) 0.109(5) Uani 0.40 1 d PDU D 2 F621 F 0.0487(18) 0.2243(9) 0.8730(8) 0.097(3) Uani 0.40 1 d PDU D 2 C332 C 0.3397(5) 0.0923(4) 0.9076(2) 0.064(2) Uani 1 1 d . D . F322 F 0.3656(3) 0.0559(3) 0.94582(16) 0.0924(16) Uani 1 1 d . . . F323 F 0.3928(3) 0.1313(2) 0.89400(17) 0.0882(15) Uani 1 1 d . . . F324 F 0.3241(3) 0.0395(3) 0.87601(17) 0.1012(17) Uani 1 1 d . . . B2 B 0.5826(3) 0.2355(3) 0.66514(19) 0.0234(13) Uani 1 1 d . . . C401 C 0.6473(3) 0.1757(3) 0.66223(18) 0.0259(12) Uani 1 1 d . . . C402 C 0.6595(3) 0.1393(3) 0.62145(18) 0.0281(12) Uani 1 1 d . . . H402 H 0.6305 0.1510 0.5937 0.034 Uiso 1 1 calc R . . C403 C 0.7121(3) 0.0870(3) 0.61977(19) 0.0306(13) Uani 1 1 d . . . C404 C 0.7543(3) 0.0671(3) 0.6597(2) 0.0349(14) Uani 1 1 d . . . H404 H 0.7906 0.0312 0.6586 0.042 Uiso 1 1 calc R . . C405 C 0.7425(3) 0.1003(3) 0.7010(2) 0.0324(13) Uani 1 1 d . E . C406 C 0.6896(3) 0.1523(3) 0.70251(18) 0.0293(13) Uani 1 1 d . . . H406 H 0.6815 0.1729 0.7316 0.035 Uiso 1 1 calc R . . C407 C 0.7247(4) 0.0509(4) 0.5748(2) 0.0493(17) Uani 1 1 d . . . F401 F 0.7258(2) -0.0243(2) 0.57718(15) 0.0801(13) Uani 1 1 d . . . F402 F 0.7875(2) 0.0684(3) 0.56302(15) 0.0861(15) Uani 1 1 d . . . F403 F 0.6777(3) 0.0680(3) 0.53977(15) 0.105(2) Uani 1 1 d . . . C408 C 0.7861(4) 0.0796(4) 0.7446(2) 0.0481(17) Uani 1 1 d . . . F404 F 0.8205(6) 0.0178(6) 0.7437(3) 0.094(3) Uani 0.65 1 d PDU E 1 F405 F 0.8267(5) 0.1333(5) 0.7611(3) 0.088(3) Uani 0.65 1 d PDU E 1 F406 F 0.7448(4) 0.0651(6) 0.7799(3) 0.086(2) Uani 0.65 1 d PDU E 1 F704 F 0.7899(11) 0.1282(11) 0.7771(6) 0.094(3) Uani 0.35 1 d PDU E 2 F705 F 0.7737(11) 0.0153(11) 0.7593(6) 0.088(3) Uani 0.35 1 d PDU E 2 F706 F 0.8557(7) 0.0717(12) 0.7362(5) 0.086(2) Uani 0.35 1 d PDU E 2 C409 C 0.5161(3) 0.1820(3) 0.67414(18) 0.0277(12) Uani 1 1 d . . . C410 C 0.5018(3) 0.1615(3) 0.71884(17) 0.0273(12) Uani 1 1 d . . . H410 H 0.5305 0.1809 0.7449 0.033 Uiso 1 1 calc R . . C411 C 0.4470(3) 0.1139(3) 0.72627(17) 0.0274(12) Uani 1 1 d . . . C412 C 0.4038(3) 0.0837(3) 0.68953(18) 0.0280(12) Uani 1 1 d . . . H412 H 0.3663 0.0510 0.6944 0.034 Uiso 1 1 calc R . . C413 C 0.4181(3) 0.1034(3) 0.64513(17) 0.0255(12) Uani 1 1 d . . . C414 C 0.4729(2) 0.1496(3) 0.63775(18) 0.0253(12) Uani 1 1 d . . . H414 H 0.4816 0.1598 0.6068 0.030 Uiso 1 1 calc R . . C415 C 0.4351(3) 0.0978(4) 0.7751(2) 0.0386(15) Uani 1 1 d . . . F407 F 0.4236(2) 0.1620(2) 0.79831(12) 0.0613(11) Uani 1 1 d . . . F408 F 0.4883(2) 0.0661(2) 0.79968(12) 0.0596(11) Uani 1 1 d . . . F409 F 0.37970(19) 0.0540(2) 0.77838(12) 0.0610(11) Uani 1 1 d . . . C416 C 0.3729(3) 0.0740(3) 0.60335(19) 0.0337(13) Uani 1 1 d . . . F410 F 0.40909(17) 0.03621(19) 0.57420(11) 0.0463(9) Uani 1 1 d . . . F411 F 0.34094(18) 0.1316(2) 0.57856(11) 0.0497(9) Uani 1 1 d . . . F412 F 0.32155(16) 0.02847(19) 0.61355(11) 0.0446(8) Uani 1 1 d . . . C417 C 0.5662(3) 0.2840(3) 0.61758(17) 0.0255(12) Uani 1 1 d . . . C418 C 0.6177(3) 0.3063(3) 0.58952(17) 0.0271(12) Uani 1 1 d . . . H418 H 0.6642 0.2897 0.5978 0.032 Uiso 1 1 calc R . . C419 C 0.6037(3) 0.3513(3) 0.55042(17) 0.0295(13) Uani 1 1 d . . . C420 C 0.5379(3) 0.3788(3) 0.53792(18) 0.0321(13) Uani 1 1 d . . . H420 H 0.5285 0.4110 0.5118 0.038 Uiso 1 1 calc R . . C421 C 0.4852(3) 0.3587(3) 0.56412(19) 0.0311(13) Uani 1 1 d . . . C422 C 0.5000(3) 0.3140(3) 0.60354(18) 0.0292(13) Uani 1 1 d . . . H422 H 0.4634 0.3033 0.6218 0.035 Uiso 1 1 calc R . . C423 C 0.6613(3) 0.3671(4) 0.5220(2) 0.0449(16) Uani 1 1 d . . . F413 F 0.6432(2) 0.4136(2) 0.48685(13) 0.0710(12) Uani 1 1 d . . . F414 F 0.6839(2) 0.3044(2) 0.50362(16) 0.0826(15) Uani 1 1 d . . . F415 F 0.7164(2) 0.3977(3) 0.54624(14) 0.0818(15) Uani 1 1 d . . . C424 C 0.4122(3) 0.3852(4) 0.5515(2) 0.0453(16) Uani 1 1 d . . . F416 F 0.4029(2) 0.4227(3) 0.51192(14) 0.0765(13) Uani 1 1 d . . . F417 F 0.36728(18) 0.3273(2) 0.54798(15) 0.0733(12) Uani 1 1 d . . . F418 F 0.39039(19) 0.4305(2) 0.58379(14) 0.0629(11) Uani 1 1 d . . . C425 C 0.6010(3) 0.2981(3) 0.70552(17) 0.0251(12) Uani 1 1 d . . . C426 C 0.5498(2) 0.3333(3) 0.72861(16) 0.0286(12) Uani 1 1 d . . . H426 H 0.5028 0.3171 0.7218 0.034 Uiso 1 1 calc R . . C427 C 0.5643(3) 0.3905(3) 0.76096(17) 0.0292(12) Uani 1 1 d . . . C428 C 0.6314(3) 0.4160(3) 0.77223(17) 0.0283(12) Uani 1 1 d . . . H428 H 0.6417 0.4544 0.7948 0.034 Uiso 1 1 calc R . . C429 C 0.6836(3) 0.3835(3) 0.74950(18) 0.0258(12) Uani 1 1 d . . . C430 C 0.6685(2) 0.3272(3) 0.71709(16) 0.0245(11) Uani 1 1 d . . . H430 H 0.7054 0.3071 0.7019 0.029 Uiso 1 1 calc R . . C431 C 0.5069(3) 0.4238(4) 0.7843(2) 0.0457(16) Uani 1 1 d . . . F419 F 0.4522(2) 0.4438(3) 0.75551(15) 0.0784(14) Uani 1 1 d . . . F420 F 0.4798(3) 0.3731(3) 0.81134(18) 0.1012(18) Uani 1 1 d . . . F421 F 0.5242(2) 0.4811(3) 0.81070(19) 0.109(2) Uani 1 1 d . . . C432 C 0.7568(3) 0.4089(3) 0.7600(2) 0.0365(14) Uani 1 1 d . . . F422 F 0.78431(19) 0.4313(2) 0.72235(13) 0.0664(12) Uani 1 1 d . . . F423 F 0.76547(17) 0.4642(2) 0.79098(13) 0.0528(9) Uani 1 1 d . . . F424 F 0.79818(17) 0.3529(2) 0.77847(14) 0.0599(11) Uani 1 1 d . . . B3 B 0.9249(3) 0.2306(4) 0.33232(19) 0.0271(13) Uani 1 1 d . . . C501 C 0.8596(3) 0.1737(3) 0.33675(17) 0.0270(12) Uani 1 1 d . . . C502 C 0.8461(3) 0.1408(3) 0.37864(19) 0.0305(13) Uani 1 1 d . . . H502 H 0.8767 0.1514 0.4058 0.037 Uiso 1 1 calc R . . C503 C 0.7904(3) 0.0939(3) 0.3820(2) 0.0354(14) Uani 1 1 d . F . C504 C 0.7451(3) 0.0748(3) 0.3434(2) 0.0330(13) Uani 1 1 d . . . H504 H 0.7062 0.0430 0.3459 0.040 Uiso 1 1 calc R . . C505 C 0.7585(3) 0.1039(3) 0.3010(2) 0.0346(14) Uani 1 1 d . G . C506 C 0.8150(3) 0.1517(3) 0.29794(19) 0.0300(13) Uani 1 1 d . . . H506 H 0.8234 0.1699 0.2683 0.036 Uiso 1 1 calc R . . C507 C 0.7763(4) 0.0629(4) 0.4286(3) 0.0555(19) Uani 1 1 d . . . F501 F 0.7896(8) -0.0103(6) 0.4314(3) 0.109(3) Uani 0.60 1 d PDU F 1 F502 F 0.8109(6) 0.0935(7) 0.4637(3) 0.093(3) Uani 0.60 1 d PDU F 1 F503 F 0.7097(5) 0.0665(8) 0.4352(3) 0.099(3) Uani 0.60 1 d PDU F 1 F801 F 0.7650(11) 0.1212(9) 0.4563(5) 0.109(3) Uani 0.40 1 d PDU F 2 F802 F 0.7295(10) 0.0149(11) 0.4290(4) 0.093(3) Uani 0.40 1 d PDU F 2 F803 F 0.8354(7) 0.0317(12) 0.4509(5) 0.099(3) Uani 0.40 1 d PDU F 2 C508 C 0.7123(3) 0.0843(4) 0.2584(2) 0.0441(16) Uani 1 1 d . . . F504 F 0.6656(6) 0.0325(7) 0.2648(3) 0.099(3) Uani 0.60 1 d PDU G 1 F505 F 0.7481(4) 0.0551(7) 0.2262(3) 0.089(2) Uani 0.60 1 d PDU G 1 F506 F 0.6795(5) 0.1416(5) 0.2392(3) 0.085(2) Uani 0.60 1 d PDU G 1 F804 F 0.7194(9) 0.1267(11) 0.2207(5) 0.099(3) Uani 0.40 1 d PDU G 2 F805 F 0.6435(7) 0.0893(11) 0.2623(5) 0.089(2) Uani 0.40 1 d PDU G 2 F806 F 0.7179(9) 0.0161(7) 0.2425(5) 0.085(2) Uani 0.40 1 d PDU G 2 C509 C 0.9894(3) 0.1771(3) 0.32067(18) 0.0279(12) Uani 1 1 d . . . C510 C 0.9997(3) 0.1574(3) 0.27521(18) 0.0292(12) Uani 1 1 d . . . H510 H 0.9699 0.1785 0.2502 0.035 Uiso 1 1 calc R . . C511 C 1.0521(3) 0.1084(3) 0.26541(18) 0.0318(13) Uani 1 1 d . H . C512 C 1.0966(3) 0.0769(3) 0.30048(19) 0.0316(13) Uani 1 1 d . . . H512 H 1.1329 0.0441 0.2937 0.038 Uiso 1 1 calc R . . C513 C 1.0875(3) 0.0941(3) 0.34587(18) 0.0282(12) Uani 1 1 d . . . C514 C 1.0347(3) 0.1429(3) 0.35546(18) 0.0281(12) Uani 1 1 d . . . H514 H 1.0293 0.1534 0.3869 0.034 Uiso 1 1 calc R . . C515 C 1.0609(3) 0.0878(3) 0.2170(2) 0.0522(18) Uani 1 1 d D . . F507 F 1.0166(2) 0.1181(3) 0.18408(13) 0.0553(13) Uani 0.80 1 d PDU H 1 F508 F 1.1251(2) 0.1015(3) 0.2064(2) 0.0773(19) Uani 0.80 1 d PDU H 1 F509 F 1.0511(4) 0.0121(3) 0.21048(18) 0.106(2) Uani 0.80 1 d PDU H 1 F807 F 1.1235(6) 0.0640(11) 0.2090(8) 0.0553(13) Uani 0.20 1 d PDU H 2 F808 F 1.0150(8) 0.0377(10) 0.1980(7) 0.0773(19) Uani 0.20 1 d PDU H 2 F809 F 1.0493(13) 0.1531(7) 0.1932(7) 0.106(2) Uani 0.20 1 d PDU H 2 C516 C 1.1359(3) 0.0638(3) 0.3851(2) 0.0360(14) Uani 1 1 d . . . F510 F 1.10210(18) 0.0263(2) 0.41568(11) 0.0497(9) Uani 1 1 d . . . F511 F 1.17124(18) 0.1187(2) 0.40937(12) 0.0551(10) Uani 1 1 d . . . F512 F 1.18351(17) 0.0165(2) 0.37157(12) 0.0563(10) Uani 1 1 d . . . C517 C 0.9059(3) 0.2961(3) 0.29288(18) 0.0277(12) Uani 1 1 d . . . C518 C 0.9578(3) 0.3347(3) 0.27219(18) 0.0325(12) Uani 1 1 d . . . H518 H 1.0048 0.3193 0.2796 0.039 Uiso 1 1 calc R . . C519 C 0.9436(3) 0.3937(3) 0.2417(2) 0.0349(14) Uani 1 1 d . I . C520 C 0.8757(3) 0.4174(3) 0.22926(18) 0.0343(13) Uani 1 1 d . . . H520 H 0.8656 0.4576 0.2079 0.041 Uiso 1 1 calc R . . C521 C 0.8234(3) 0.3809(3) 0.24881(18) 0.0294(13) Uani 1 1 d . . . C522 C 0.8383(2) 0.3231(3) 0.28042(17) 0.0276(12) Uani 1 1 d . . . H522 H 0.8011 0.3007 0.2942 0.033 Uiso 1 1 calc R . . C523 C 1.0003(4) 0.4317(4) 0.2210(3) 0.060(2) Uani 1 1 d . . . F513 F 1.0567(4) 0.4439(5) 0.2556(3) 0.0812(19) Uani 0.60 1 d PDU I 1 F514 F 1.0306(6) 0.3859(6) 0.1931(4) 0.097(3) Uani 0.60 1 d PDU I 1 F515 F 0.9891(5) 0.4988(6) 0.2050(4) 0.101(3) Uani 0.60 1 d PDU I 1 F813 F 0.9817(6) 0.4405(8) 0.1708(4) 0.0812(19) Uani 0.40 1 d PDU I 2 F814 F 1.0042(9) 0.5046(10) 0.2314(5) 0.097(3) Uani 0.40 1 d PDU I 2 F815 F 1.0588(8) 0.4050(10) 0.2226(8) 0.101(3) Uani 0.40 1 d PDU I 2 C524 C 0.7499(3) 0.4043(4) 0.2370(2) 0.0401(15) Uani 1 1 d . . . F516 F 0.74040(19) 0.4543(2) 0.20224(12) 0.0632(11) Uani 1 1 d . . . F517 F 0.72203(17) 0.4360(2) 0.27237(12) 0.0485(9) Uani 1 1 d . . . F518 F 0.70919(18) 0.3448(2) 0.22338(15) 0.0691(12) Uani 1 1 d . . . C525 C 0.9463(3) 0.2792(3) 0.38041(17) 0.0286(12) Uani 1 1 d . . . C526 C 0.8978(3) 0.3014(3) 0.41015(17) 0.0254(12) Uani 1 1 d . . . H526 H 0.8506 0.2863 0.4029 0.030 Uiso 1 1 calc R . . C527 C 0.9157(3) 0.3446(3) 0.44986(17) 0.0295(12) Uani 1 1 d . . . C528 C 0.9827(3) 0.3696(3) 0.46093(19) 0.0323(13) Uani 1 1 d . . . H528 H 0.9950 0.3993 0.4879 0.039 Uiso 1 1 calc R . . C529 C 1.0324(3) 0.3503(3) 0.43158(18) 0.0305(13) Uani 1 1 d . . . C530 C 1.0137(3) 0.3070(3) 0.39271(18) 0.0283(13) Uani 1 1 d . . . H530 H 1.0484 0.2954 0.3732 0.034 Uiso 1 1 calc R . . C531 C 0.8602(3) 0.3595(3) 0.4807(2) 0.0403(15) Uani 1 1 d . . . F519 F 0.88237(19) 0.4045(2) 0.51634(12) 0.0601(10) Uani 1 1 d . . . F520 F 0.80400(18) 0.3922(2) 0.45857(12) 0.0538(10) Uani 1 1 d . . . F521 F 0.8383(2) 0.2960(2) 0.49912(13) 0.0618(11) Uani 1 1 d . . . C532 C 1.1055(3) 0.3775(4) 0.4412(2) 0.0433(15) Uani 1 1 d . . . F522 F 1.15139(17) 0.3218(2) 0.43879(14) 0.0649(11) Uani 1 1 d . . . F523 F 1.12063(19) 0.4290(2) 0.40996(15) 0.0670(12) Uani 1 1 d . . . F524 F 1.12001(19) 0.4092(3) 0.48223(14) 0.0739(13) 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 0.0288(2) 0.0252(2) 0.0319(2) 0.0015(2) 0.00363(18) -0.0019(2) P1 0.0299(8) 0.0255(8) 0.0561(10) 0.0056(7) 0.0018(7) -0.0037(7) P2 0.0303(8) 0.0314(8) 0.0268(8) 0.0019(6) 0.0020(6) -0.0040(7) P3 0.0424(9) 0.0367(9) 0.0281(8) 0.0021(7) 0.0082(7) -0.0053(8) C1 0.032(3) 0.034(3) 0.048(4) 0.008(3) -0.010(3) 0.002(3) C2 0.044(4) 0.035(4) 0.039(3) 0.008(3) -0.012(3) -0.005(3) C3 0.035(4) 0.031(4) 0.106(6) 0.015(4) 0.010(4) 0.002(3) C4 0.033(4) 0.035(4) 0.091(5) 0.000(4) 0.009(4) -0.001(3) C5 0.044(4) 0.061(5) 0.146(7) 0.033(5) 0.004(4) 0.000(4) C6 0.045(4) 0.052(4) 0.094(6) 0.011(4) 0.022(4) -0.014(3) C7 0.047(4) 0.035(4) 0.057(4) 0.000(3) -0.007(3) -0.013(3) C8 0.064(5) 0.046(4) 0.046(4) -0.007(3) -0.002(3) 0.004(4) C9 0.087(6) 0.060(5) 0.093(6) -0.020(5) -0.055(4) 0.012(5) C10 0.043(4) 0.031(3) 0.040(3) -0.004(3) 0.006(3) -0.008(3) C11 0.053(4) 0.032(4) 0.054(4) 0.002(3) 0.002(3) -0.008(3) C12 0.088(5) 0.035(4) 0.051(4) -0.008(3) 0.018(4) -0.001(4) C13 0.037(3) 0.043(4) 0.038(3) 0.009(3) 0.010(3) -0.002(3) C14 0.051(4) 0.047(4) 0.038(3) -0.001(3) 0.010(3) 0.007(3) C15 0.056(4) 0.063(5) 0.050(4) 0.009(3) 0.028(3) -0.003(4) C16 0.041(4) 0.060(4) 0.037(3) 0.010(3) -0.002(3) -0.014(3) C17 0.040(4) 0.067(5) 0.058(4) 0.016(4) -0.008(3) 0.008(4) C18 0.055(4) 0.071(5) 0.054(4) 0.002(4) -0.012(3) -0.023(4) C19 0.054(4) 0.041(4) 0.049(4) -0.003(3) 0.026(3) -0.011(3) C20 0.062(5) 0.061(5) 0.077(5) -0.019(4) 0.031(4) 0.001(4) C21 0.084(5) 0.076(6) 0.050(4) 0.000(4) 0.034(4) -0.026(4) C22 0.058(4) 0.046(4) 0.034(3) 0.005(3) 0.008(3) -0.010(3) C23 0.086(5) 0.051(4) 0.036(4) -0.002(3) 0.011(4) -0.021(4) C24 0.075(5) 0.062(5) 0.032(4) 0.011(3) -0.003(3) -0.010(4) C25 0.061(4) 0.025(3) 0.034(3) 0.005(3) 0.006(3) -0.001(3) C26 0.070(5) 0.028(3) 0.046(4) 0.006(3) -0.005(3) -0.005(3) C27 0.065(4) 0.037(4) 0.053(4) 0.011(3) 0.002(3) 0.010(3) Rh2 0.0271(2) 0.0234(2) 0.0310(2) 0.0018(2) 0.00160(17) 0.0006(2) P11 0.0282(8) 0.0261(8) 0.0394(9) -0.0027(7) 0.0036(7) -0.0020(7) P12 0.0422(9) 0.0267(8) 0.0283(8) 0.0039(6) 0.0006(7) -0.0008(7) P13 0.0273(8) 0.0312(9) 0.0441(9) 0.0060(7) 0.0068(7) 0.0026(7) C101 0.028(3) 0.026(3) 0.039(3) -0.003(3) -0.004(3) 0.009(3) C102 0.030(3) 0.018(3) 0.052(4) 0.003(3) 0.004(3) 0.006(2) C103 0.059(4) 0.036(4) 0.037(3) 0.000(3) -0.005(3) -0.001(3) C104 0.036(3) 0.042(4) 0.035(3) -0.011(3) 0.003(3) -0.006(3) C105 0.067(5) 0.066(5) 0.039(4) -0.012(3) -0.015(3) 0.002(4) C106 0.061(4) 0.046(4) 0.048(4) -0.020(3) 0.005(3) -0.008(3) C107 0.036(3) 0.038(4) 0.059(4) -0.011(3) 0.015(3) -0.008(3) C108 0.056(4) 0.048(4) 0.075(5) 0.004(4) 0.032(4) -0.010(3) C109 0.031(4) 0.080(5) 0.079(5) -0.015(4) 0.005(3) -0.004(4) C110 0.061(4) 0.028(3) 0.033(3) -0.001(3) -0.006(3) -0.003(3) C111 0.080(5) 0.025(3) 0.042(4) -0.001(3) -0.006(3) -0.006(3) C112 0.078(5) 0.037(4) 0.049(4) 0.003(3) 0.005(4) -0.020(4) C113 0.052(4) 0.038(4) 0.031(3) 0.004(3) 0.000(3) 0.009(3) C114 0.054(4) 0.052(4) 0.049(4) 0.012(4) 0.020(3) 0.009(4) C115 0.092(6) 0.056(5) 0.043(4) -0.004(3) 0.014(4) 0.014(4) C116 0.047(4) 0.042(4) 0.030(3) 0.004(3) -0.009(3) 0.001(3) C117 0.048(4) 0.065(5) 0.049(4) 0.023(4) 0.000(3) 0.012(4) C118 0.065(5) 0.058(5) 0.046(4) -0.002(3) -0.018(3) -0.013(4) C119 0.035(3) 0.054(4) 0.036(3) -0.006(3) 0.010(3) 0.003(3) C120 0.047(4) 0.068(5) 0.040(3) 0.006(3) 0.013(3) -0.004(3) C121 0.052(4) 0.089(6) 0.058(5) -0.011(4) 0.014(4) 0.020(4) C122 0.035(3) 0.048(4) 0.042(4) 0.006(3) -0.003(3) 0.003(3) C123 0.043(4) 0.069(5) 0.054(4) 0.008(4) 0.002(3) -0.017(4) C124 0.044(4) 0.065(5) 0.072(5) 0.005(4) 0.003(4) 0.016(4) C125 0.038(4) 0.027(3) 0.072(5) -0.001(3) 0.013(3) 0.007(3) C126 0.045(4) 0.035(4) 0.087(5) 0.003(4) 0.011(4) -0.001(3) C127 0.060(4) 0.033(4) 0.068(5) 0.015(3) 0.019(4) 0.001(3) Rh3 0.0281(2) 0.0248(2) 0.0296(2) 0.0013(2) 0.00304(17) -0.0010(2) P21 0.0348(9) 0.0284(8) 0.0380(9) 0.0077(7) 0.0031(7) -0.0006(7) P22 0.0460(9) 0.0266(8) 0.0288(8) -0.0012(6) -0.0039(7) 0.0008(7) P23 0.0324(9) 0.0429(10) 0.0429(9) -0.0025(7) 0.0108(7) -0.0079(7) C201 0.031(3) 0.031(3) 0.031(3) 0.001(3) -0.004(2) -0.006(3) C202 0.035(3) 0.024(3) 0.039(3) 0.004(3) 0.002(3) -0.005(3) C203 0.051(4) 0.040(4) 0.034(3) 0.003(3) -0.003(3) 0.004(3) C204 0.053(4) 0.047(4) 0.043(4) 0.019(3) 0.005(3) -0.001(3) C205 0.074(5) 0.069(5) 0.032(3) 0.008(3) -0.012(3) 0.007(4) C206 0.091(6) 0.066(5) 0.059(5) 0.030(4) -0.004(4) -0.013(4) C207 0.041(3) 0.029(3) 0.060(4) 0.007(3) 0.007(3) 0.012(3) C208 0.036(4) 0.054(4) 0.075(5) -0.010(4) 0.010(3) 0.009(3) C209 0.037(4) 0.059(5) 0.076(5) 0.004(4) -0.001(3) 0.007(3) C210 0.073(5) 0.032(4) 0.037(4) -0.005(3) -0.012(3) 0.008(3) C211 0.081(5) 0.027(4) 0.052(4) 0.002(3) -0.018(4) 0.003(3) C212 0.075(5) 0.040(4) 0.066(5) -0.015(3) -0.012(4) 0.019(4) C213 0.057(4) 0.046(4) 0.025(3) 0.008(3) 0.004(3) -0.012(3) C214 0.056(4) 0.058(4) 0.047(4) -0.011(4) 0.017(3) -0.011(4) C215 0.091(6) 0.066(5) 0.042(4) 0.010(4) 0.010(4) -0.014(4) C216 0.047(4) 0.040(4) 0.041(4) -0.003(3) -0.016(3) 0.007(3) C217 0.057(4) 0.052(4) 0.051(4) -0.013(4) -0.005(3) -0.008(4) C218 0.075(5) 0.059(5) 0.062(5) 0.007(4) -0.035(4) 0.012(4) C219 0.044(4) 0.097(6) 0.045(4) 0.011(4) 0.011(3) -0.018(4) C220 0.062(5) 0.133(8) 0.039(4) -0.030(5) 0.009(3) -0.004(5) C221 0.082(6) 0.154(9) 0.055(5) 0.020(6) 0.029(4) -0.052(6) C222 0.028(3) 0.057(4) 0.060(4) -0.012(4) -0.003(3) -0.007(3) C223 0.043(4) 0.073(6) 0.075(5) -0.021(4) 0.006(4) 0.009(4) C224 0.035(4) 0.086(5) 0.065(4) -0.006(4) 0.004(3) -0.009(4) C225 0.046(4) 0.039(4) 0.079(5) 0.012(4) 0.007(4) -0.016(3) C226 0.063(5) 0.042(4) 0.102(6) 0.013(4) 0.011(5) -0.012(4) C227 0.076(5) 0.041(4) 0.064(5) -0.015(3) 0.013(4) -0.011(4) B1 0.030(3) 0.030(4) 0.038(4) 0.001(3) 0.005(3) -0.001(3) C301 0.028(3) 0.029(3) 0.033(3) 0.003(3) 0.012(2) -0.003(3) C302 0.036(3) 0.028(3) 0.030(3) -0.005(2) 0.007(3) -0.009(2) C303 0.036(3) 0.029(3) 0.030(3) -0.001(2) 0.008(3) -0.001(3) C304 0.031(3) 0.040(4) 0.039(3) -0.004(3) 0.000(3) -0.001(3) C305 0.034(3) 0.035(4) 0.040(3) -0.001(3) 0.006(3) -0.004(3) C306 0.036(3) 0.027(3) 0.033(3) 0.003(2) 0.006(3) 0.002(3) C307 0.035(4) 0.038(4) 0.038(3) 0.002(3) 0.004(3) 0.005(3) F301 0.050(2) 0.051(2) 0.105(3) 0.004(2) -0.019(2) 0.011(2) F302 0.092(3) 0.064(3) 0.072(3) 0.035(2) 0.035(2) 0.018(2) F303 0.097(3) 0.032(2) 0.057(2) -0.0064(18) -0.006(2) 0.008(2) C308 0.055(4) 0.038(4) 0.056(4) 0.000(3) -0.005(4) -0.005(3) F304 0.080(3) 0.053(3) 0.086(3) -0.010(2) -0.033(3) -0.009(2) F305 0.067(3) 0.047(3) 0.215(6) -0.064(3) -0.014(3) 0.011(2) F306 0.144(5) 0.095(4) 0.087(4) 0.017(3) -0.003(3) -0.084(4) C309 0.022(3) 0.048(4) 0.033(3) 0.010(3) -0.002(2) -0.006(3) C310 0.033(3) 0.059(4) 0.030(3) 0.007(3) 0.003(3) -0.007(3) C311 0.032(3) 0.071(5) 0.029(3) 0.004(3) 0.004(3) 0.008(3) C312 0.028(3) 0.086(6) 0.036(4) 0.025(4) 0.009(3) 0.010(3) C313 0.032(3) 0.067(5) 0.053(4) 0.034(4) 0.005(3) 0.004(3) C314 0.032(3) 0.045(4) 0.049(4) 0.018(3) -0.001(3) -0.004(3) C315 0.047(5) 0.115(7) 0.034(4) -0.012(4) 0.009(4) -0.009(5) F307 0.131(6) 0.106(5) 0.041(4) -0.026(4) -0.008(4) 0.010(5) F308 0.125(6) 0.095(5) 0.096(6) -0.020(5) 0.071(5) -0.026(5) F309 0.093(5) 0.121(6) 0.096(6) -0.058(5) -0.029(5) 0.028(4) F607 0.131(6) 0.106(5) 0.041(4) -0.026(4) -0.008(4) 0.010(5) F608 0.125(6) 0.095(5) 0.096(6) -0.020(5) 0.071(5) -0.026(5) F609 0.093(5) 0.121(6) 0.096(6) -0.058(5) -0.029(5) 0.028(4) C316 0.040(4) 0.057(5) 0.064(5) 0.023(4) 0.021(4) 0.006(4) F310 0.060(4) 0.071(5) 0.114(4) 0.060(3) 0.043(3) 0.021(4) F311 0.044(3) 0.062(4) 0.101(5) 0.028(4) 0.046(3) 0.011(3) F312 0.084(4) 0.069(4) 0.103(5) 0.009(4) 0.031(4) -0.036(3) C616 0.040(4) 0.057(5) 0.064(5) 0.023(4) 0.021(4) 0.006(4) F610 0.060(4) 0.071(5) 0.114(4) 0.060(3) 0.043(3) 0.021(4) F611 0.102(12) 0.065(10) 0.089(12) 0.010(9) 0.058(10) -0.020(9) F612 0.074(8) 0.070(8) 0.098(8) 0.023(7) 0.009(7) -0.020(7) C317 0.034(3) 0.032(3) 0.028(3) -0.006(2) 0.006(2) -0.002(3) C318 0.027(3) 0.031(3) 0.033(3) -0.002(3) 0.004(2) 0.003(3) C319 0.034(3) 0.034(3) 0.018(3) 0.001(2) 0.007(2) 0.005(3) C320 0.040(3) 0.027(3) 0.024(3) -0.001(2) 0.003(2) 0.002(3) C321 0.027(3) 0.028(3) 0.030(3) -0.005(2) -0.001(2) -0.001(2) C322 0.024(3) 0.031(3) 0.033(3) -0.005(3) 0.008(2) -0.008(2) C323 0.053(4) 0.038(4) 0.057(5) 0.018(3) 0.024(4) 0.019(3) F313 0.051(4) 0.060(5) 0.157(8) 0.030(5) 0.056(5) 0.009(3) F314 0.065(4) 0.138(6) 0.087(5) -0.030(5) 0.046(4) -0.027(4) F315 0.029(3) 0.130(8) 0.092(6) 0.068(5) 0.004(4) -0.009(5) F613 0.051(4) 0.060(5) 0.157(8) 0.030(5) 0.056(5) 0.009(3) F614 0.065(4) 0.138(6) 0.087(5) -0.030(5) 0.046(4) -0.027(4) F615 0.029(3) 0.130(8) 0.092(6) 0.068(5) 0.004(4) -0.009(5) C324 0.032(3) 0.043(4) 0.050(4) 0.004(3) 0.001(3) 0.004(3) F316 0.042(2) 0.104(4) 0.126(4) 0.077(3) -0.013(2) -0.005(2) F317 0.053(2) 0.104(4) 0.068(3) -0.030(3) -0.005(2) 0.041(2) F318 0.035(2) 0.064(3) 0.090(3) -0.026(2) -0.013(2) -0.0019(19) C325 0.050(4) 0.033(3) 0.023(3) 0.010(2) 0.000(3) -0.010(3) C326 0.055(4) 0.046(4) 0.040(3) 0.015(3) -0.011(3) -0.010(4) C327 0.069(5) 0.045(4) 0.045(4) 0.021(3) -0.023(4) -0.022(4) C328 0.094(6) 0.040(4) 0.029(3) 0.006(3) -0.013(4) -0.026(4) C329 0.081(5) 0.033(4) 0.030(3) 0.000(3) 0.003(3) -0.022(4) C330 0.051(4) 0.040(4) 0.023(3) 0.006(3) 0.001(3) -0.016(3) C331 0.057(6) 0.056(6) 0.057(5) -0.004(5) -0.021(4) -0.008(5) F319 0.077(7) 0.122(7) 0.052(6) -0.012(5) -0.016(4) -0.030(5) F320 0.063(4) 0.111(8) 0.107(7) -0.015(6) -0.035(5) -0.013(8) F321 0.073(6) 0.154(9) 0.088(6) 0.054(6) -0.025(5) -0.067(6) C631 0.057(6) 0.056(6) 0.057(5) -0.004(5) -0.021(4) -0.008(5) F619 0.068(8) 0.147(12) 0.118(10) 0.016(9) -0.026(7) -0.055(8) F620 0.101(11) 0.119(10) 0.097(12) -0.037(10) -0.030(9) -0.046(8) F621 0.063(4) 0.111(8) 0.107(7) -0.015(6) -0.035(5) -0.013(8) C332 0.114(7) 0.043(4) 0.039(4) -0.016(4) 0.024(4) -0.023(5) F322 0.123(4) 0.089(4) 0.072(3) 0.008(3) 0.040(3) 0.045(3) F323 0.112(4) 0.058(3) 0.106(4) -0.015(3) 0.060(3) -0.031(3) F324 0.127(4) 0.082(3) 0.097(4) -0.059(3) 0.022(3) -0.023(3) B2 0.022(3) 0.021(3) 0.027(3) 0.004(3) -0.001(2) 0.002(3) C401 0.023(3) 0.023(3) 0.031(3) 0.006(2) 0.005(2) 0.000(2) C402 0.019(3) 0.034(3) 0.030(3) 0.004(2) -0.001(2) 0.000(2) C403 0.026(3) 0.027(3) 0.041(3) -0.004(3) 0.012(3) 0.000(3) C404 0.031(3) 0.023(3) 0.050(4) 0.006(3) 0.006(3) 0.003(3) C405 0.029(3) 0.025(3) 0.042(3) 0.008(3) 0.000(3) -0.001(3) C406 0.032(3) 0.025(3) 0.031(3) 0.001(2) 0.006(2) -0.005(3) C407 0.057(5) 0.050(4) 0.042(4) -0.002(3) 0.012(3) 0.018(4) F401 0.110(4) 0.052(3) 0.082(3) -0.020(2) 0.024(3) 0.010(3) F402 0.088(3) 0.101(4) 0.078(3) -0.020(3) 0.050(3) -0.008(3) F403 0.127(4) 0.140(5) 0.045(3) -0.026(3) -0.005(3) 0.085(4) C408 0.048(4) 0.036(4) 0.057(4) -0.002(3) -0.008(3) 0.010(3) F404 0.114(6) 0.080(5) 0.077(5) -0.008(4) -0.036(5) 0.057(5) F405 0.097(6) 0.081(5) 0.072(5) 0.021(4) -0.050(4) -0.040(5) F406 0.066(4) 0.132(6) 0.058(4) 0.047(4) -0.005(3) 0.020(4) F704 0.114(6) 0.080(5) 0.077(5) -0.008(4) -0.036(5) 0.057(5) F705 0.097(6) 0.081(5) 0.072(5) 0.021(4) -0.050(4) -0.040(5) F706 0.066(4) 0.132(6) 0.058(4) 0.047(4) -0.005(3) 0.020(4) C409 0.030(3) 0.023(3) 0.029(3) 0.002(2) 0.000(2) 0.007(2) C410 0.023(3) 0.031(3) 0.026(3) -0.003(2) -0.004(2) 0.002(2) C411 0.028(3) 0.028(3) 0.026(3) 0.002(2) 0.006(2) -0.001(2) C412 0.027(3) 0.023(3) 0.034(3) 0.004(2) 0.003(2) -0.004(2) C413 0.026(3) 0.021(3) 0.029(3) -0.001(2) -0.002(2) 0.004(2) C414 0.025(3) 0.025(3) 0.027(3) 0.001(2) 0.005(2) 0.004(2) C415 0.038(4) 0.045(4) 0.032(3) 0.002(3) 0.001(3) -0.008(3) F407 0.092(3) 0.057(3) 0.039(2) -0.0062(18) 0.026(2) -0.004(2) F408 0.059(3) 0.078(3) 0.040(2) 0.026(2) -0.0021(19) -0.008(2) F409 0.058(2) 0.088(3) 0.039(2) 0.006(2) 0.0130(18) -0.039(2) C416 0.031(3) 0.033(3) 0.036(3) 0.001(3) -0.004(3) -0.002(3) F410 0.053(2) 0.047(2) 0.038(2) -0.0166(17) 0.0037(17) -0.0005(18) F411 0.051(2) 0.049(2) 0.044(2) 0.0004(17) -0.0179(17) 0.0035(18) F412 0.0376(19) 0.046(2) 0.048(2) -0.0097(16) -0.0037(16) -0.0100(17) C417 0.025(3) 0.024(3) 0.026(3) -0.003(2) -0.003(2) 0.001(2) C418 0.021(3) 0.030(3) 0.030(3) -0.003(2) 0.001(2) 0.001(2) C419 0.039(3) 0.022(3) 0.029(3) 0.001(2) 0.009(2) -0.001(2) C420 0.046(4) 0.024(3) 0.026(3) 0.002(2) 0.000(3) 0.003(3) C421 0.031(3) 0.025(3) 0.036(3) -0.005(2) -0.001(2) 0.006(2) C422 0.032(3) 0.025(3) 0.030(3) -0.004(2) 0.004(2) -0.001(2) C423 0.053(4) 0.041(4) 0.042(4) 0.006(3) 0.010(3) 0.007(3) F413 0.080(3) 0.083(3) 0.056(2) 0.032(2) 0.034(2) 0.016(2) F414 0.102(3) 0.050(3) 0.111(4) 0.005(2) 0.076(3) 0.012(2) F415 0.059(3) 0.138(4) 0.050(2) 0.012(3) 0.014(2) -0.042(3) C424 0.039(4) 0.044(4) 0.050(4) 0.007(3) -0.006(3) 0.009(3) F416 0.054(2) 0.101(4) 0.072(3) 0.036(3) -0.008(2) 0.024(2) F417 0.041(2) 0.053(2) 0.117(3) 0.009(3) -0.028(2) -0.005(2) F418 0.042(2) 0.065(3) 0.081(3) -0.009(2) 0.003(2) 0.023(2) C425 0.022(3) 0.025(3) 0.028(3) 0.010(2) 0.003(2) 0.003(2) C426 0.020(3) 0.034(3) 0.031(3) -0.002(3) 0.000(2) 0.004(3) C427 0.032(3) 0.030(3) 0.026(3) -0.002(2) 0.006(2) 0.006(3) C428 0.038(3) 0.019(3) 0.028(3) 0.001(2) 0.004(2) 0.001(2) C429 0.022(3) 0.020(3) 0.035(3) 0.005(2) 0.003(2) -0.004(2) C430 0.021(3) 0.027(3) 0.026(3) 0.002(2) 0.007(2) -0.002(3) C431 0.041(4) 0.049(4) 0.048(4) -0.006(3) 0.011(3) 0.000(3) F419 0.050(3) 0.109(4) 0.077(3) -0.012(3) 0.011(2) 0.040(2) F420 0.117(4) 0.083(3) 0.121(4) 0.026(3) 0.089(3) 0.038(3) F421 0.052(3) 0.124(4) 0.158(5) -0.102(4) 0.037(3) -0.009(3) C432 0.031(3) 0.034(3) 0.044(4) -0.005(3) 0.003(3) -0.003(3) F422 0.050(2) 0.101(3) 0.050(2) 0.008(2) 0.0095(19) -0.040(2) F423 0.039(2) 0.051(2) 0.067(2) -0.020(2) -0.0018(18) -0.0053(17) F424 0.0306(19) 0.052(3) 0.093(3) 0.001(2) -0.0110(19) 0.0066(17) B3 0.023(3) 0.027(3) 0.031(3) 0.000(3) 0.000(2) 0.002(3) C501 0.027(3) 0.028(3) 0.026(3) -0.007(2) 0.004(2) 0.002(2) C502 0.030(3) 0.029(3) 0.031(3) 0.005(2) -0.002(2) -0.002(3) C503 0.034(3) 0.034(3) 0.040(3) -0.003(3) 0.013(3) -0.005(3) C504 0.023(3) 0.029(3) 0.049(4) -0.002(3) 0.007(3) -0.003(2) C505 0.029(3) 0.034(3) 0.039(3) -0.014(3) -0.004(3) 0.000(3) C506 0.031(3) 0.028(3) 0.031(3) -0.001(2) 0.004(2) 0.003(3) C507 0.055(5) 0.050(5) 0.062(5) -0.002(4) 0.009(4) -0.021(4) F501 0.179(9) 0.089(6) 0.066(5) 0.029(4) 0.043(6) 0.009(6) F502 0.105(6) 0.134(8) 0.040(3) 0.011(5) 0.004(4) -0.083(6) F503 0.077(5) 0.149(8) 0.077(5) 0.036(5) 0.028(4) -0.010(5) F801 0.179(9) 0.089(6) 0.066(5) 0.029(4) 0.043(6) 0.009(6) F802 0.105(6) 0.134(8) 0.040(3) 0.011(5) 0.004(4) -0.083(6) F803 0.077(5) 0.149(8) 0.077(5) 0.036(5) 0.028(4) -0.010(5) C508 0.043(4) 0.035(4) 0.054(4) -0.008(3) 0.004(3) -0.011(3) F504 0.104(6) 0.116(6) 0.066(4) 0.008(5) -0.032(4) -0.076(5) F505 0.067(5) 0.127(7) 0.069(4) -0.052(5) -0.008(3) 0.002(5) F506 0.096(6) 0.060(4) 0.084(5) -0.015(4) -0.050(4) 0.021(4) F804 0.104(6) 0.116(6) 0.066(4) 0.008(5) -0.032(4) -0.076(5) F805 0.067(5) 0.127(7) 0.069(4) -0.052(5) -0.008(3) 0.002(5) F806 0.096(6) 0.060(4) 0.084(5) -0.015(4) -0.050(4) 0.021(4) C509 0.027(3) 0.026(3) 0.031(3) 0.001(2) 0.005(2) -0.002(2) C510 0.026(3) 0.028(3) 0.031(3) -0.001(2) -0.004(2) 0.000(3) C511 0.033(3) 0.035(3) 0.027(3) -0.005(2) 0.003(2) 0.000(3) C512 0.021(3) 0.036(3) 0.039(3) 0.001(3) 0.007(2) 0.008(2) C513 0.031(3) 0.023(3) 0.030(3) 0.002(2) 0.001(2) -0.006(2) C514 0.029(3) 0.024(3) 0.032(3) -0.004(2) 0.006(2) -0.002(2) C515 0.064(5) 0.056(5) 0.038(4) -0.004(3) 0.009(4) 0.019(4) F507 0.050(3) 0.095(4) 0.020(2) -0.004(2) 0.0043(19) 0.017(3) F508 0.052(3) 0.138(5) 0.045(3) -0.005(4) 0.018(2) 0.032(3) F509 0.201(7) 0.070(4) 0.044(3) -0.023(3) 0.001(4) 0.026(4) F807 0.050(3) 0.095(4) 0.020(2) -0.004(2) 0.0043(19) 0.017(3) F808 0.052(3) 0.138(5) 0.045(3) -0.005(4) 0.018(2) 0.032(3) F809 0.201(7) 0.070(4) 0.044(3) -0.023(3) 0.001(4) 0.026(4) C516 0.034(3) 0.039(4) 0.036(3) 0.005(3) 0.005(3) 0.000(3) F510 0.059(2) 0.051(2) 0.037(2) 0.0150(17) -0.0019(17) -0.0034(18) F511 0.050(2) 0.057(2) 0.052(2) -0.0014(19) -0.0203(18) -0.0094(19) F512 0.048(2) 0.067(3) 0.052(2) 0.0032(19) -0.0005(18) 0.028(2) C517 0.026(3) 0.026(3) 0.031(3) -0.008(2) 0.005(2) -0.002(2) C518 0.026(3) 0.029(3) 0.042(3) 0.000(3) 0.004(2) -0.004(3) C519 0.034(3) 0.025(3) 0.048(4) 0.009(3) 0.013(3) 0.004(3) C520 0.049(4) 0.027(3) 0.027(3) -0.002(2) 0.007(3) 0.001(3) C521 0.029(3) 0.030(3) 0.030(3) -0.003(2) 0.005(2) 0.007(3) C522 0.022(3) 0.025(3) 0.036(3) -0.002(3) 0.006(2) 0.001(3) C523 0.057(5) 0.042(4) 0.085(6) 0.022(4) 0.025(4) 0.021(4) F513 0.055(4) 0.093(5) 0.100(5) 0.018(4) 0.026(4) -0.026(4) F514 0.109(6) 0.101(6) 0.095(6) -0.008(5) 0.076(5) -0.028(5) F515 0.086(5) 0.077(5) 0.150(8) 0.076(6) 0.050(6) 0.013(4) F813 0.055(4) 0.093(5) 0.100(5) 0.018(4) 0.026(4) -0.026(4) F814 0.109(6) 0.101(6) 0.095(6) -0.008(5) 0.076(5) -0.028(5) F815 0.086(5) 0.077(5) 0.150(8) 0.076(6) 0.050(6) 0.013(4) C524 0.040(4) 0.043(4) 0.037(3) -0.002(3) -0.001(3) 0.009(3) F516 0.055(2) 0.086(3) 0.046(2) 0.019(2) -0.0028(18) 0.030(2) F517 0.0363(19) 0.057(2) 0.052(2) -0.0063(18) 0.0057(17) 0.0146(17) F518 0.038(2) 0.055(3) 0.107(3) -0.026(2) -0.021(2) 0.007(2) C525 0.030(3) 0.026(3) 0.029(3) 0.002(2) 0.002(2) 0.001(3) C526 0.024(3) 0.021(3) 0.030(3) 0.005(2) -0.001(2) 0.001(2) C527 0.038(3) 0.021(3) 0.030(3) 0.004(2) 0.007(2) 0.004(3) C528 0.044(4) 0.023(3) 0.029(3) 0.004(2) 0.002(3) 0.000(3) C529 0.036(3) 0.020(3) 0.034(3) 0.002(2) -0.002(2) 0.000(2) C530 0.029(3) 0.026(3) 0.032(3) 0.000(2) 0.009(2) 0.004(2) C531 0.049(4) 0.034(3) 0.040(4) 0.006(3) 0.014(3) 0.008(3) F519 0.066(3) 0.076(3) 0.040(2) -0.018(2) 0.0142(18) 0.001(2) F520 0.052(2) 0.065(3) 0.047(2) 0.0049(19) 0.0163(18) 0.023(2) F521 0.072(3) 0.051(2) 0.070(3) 0.017(2) 0.043(2) 0.010(2) C532 0.033(4) 0.043(4) 0.053(4) -0.008(3) 0.001(3) -0.005(3) F522 0.039(2) 0.058(3) 0.094(3) -0.020(2) -0.009(2) 0.009(2) F523 0.046(2) 0.066(3) 0.087(3) 0.016(2) -0.001(2) -0.027(2) F524 0.051(2) 0.102(3) 0.066(3) -0.042(3) -0.004(2) -0.016(2) _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 2.183(6) . ? Rh1 C2 2.240(6) . ? Rh1 P1 2.2911(16) . ? Rh1 P3 2.3465(15) . ? Rh1 P2 2.3945(15) . ? P1 C1 1.765(6) . ? P1 C4 1.845(6) . ? P1 C7 1.864(6) . ? P2 C13 1.850(6) . ? P2 C16 1.857(6) . ? P2 C10 1.863(6) . ? P3 C22 1.849(6) . ? P3 C25 1.859(6) . ? P3 C19 1.866(6) . ? C1 C2 1.399(8) . ? C1 C3 1.489(8) . ? C4 C6 1.540(9) . ? C4 C5 1.541(10) . ? C7 C8 1.520(8) . ? C7 C9 1.535(9) . ? C10 C12 1.534(8) . ? C10 C11 1.550(8) . ? C13 C14 1.537(8) . ? C13 C15 1.544(8) . ? C16 C17 1.529(9) . ? C16 C18 1.540(9) . ? C19 C20 1.542(9) . ? C19 C21 1.542(9) . ? C22 C23 1.517(9) . ? C22 C24 1.547(8) . ? C25 C26 1.520(8) . ? C25 C27 1.535(8) . ? Rh2 C101 2.193(5) . ? Rh2 C102 2.242(5) . ? Rh2 P11 2.3026(16) . ? Rh2 P13 2.3439(15) . ? Rh2 P12 2.3969(15) . ? P11 C101 1.778(6) . ? P11 C107 1.851(6) . ? P11 C104 1.857(6) . ? P12 C113 1.847(6) . ? P12 C110 1.861(6) . ? P12 C116 1.866(6) . ? P13 C119 1.854(5) . ? P13 C122 1.859(6) . ? P13 C125 1.864(6) . ? C101 C102 1.389(7) . ? C101 C103 1.496(8) . ? C104 C106 1.535(8) . ? C104 C105 1.537(8) . ? C107 C108 1.533(8) . ? C107 C109 1.542(9) . ? C110 C112 1.521(8) . ? C110 C111 1.530(8) . ? C113 C114 1.522(9) . ? C113 C115 1.538(8) . ? C116 C117 1.518(8) . ? C116 C118 1.539(8) . ? C119 C121 1.524(8) . ? C119 C120 1.525(9) . ? C122 C123 1.534(9) . ? C122 C124 1.536(8) . ? C125 C126 1.512(9) . ? C125 C127 1.530(9) . ? Rh3 C201 2.201(5) . ? Rh3 C202 2.239(5) . ? Rh3 P21 2.3025(16) . ? Rh3 P23 2.3467(15) . ? Rh3 P22 2.3918(15) . ? P21 C201 1.774(6) . ? P21 C204 1.838(6) . ? P21 C207 1.865(6) . ? P22 C213 1.855(6) . ? P22 C210 1.855(6) . ? P22 C216 1.861(6) . ? P23 C219 1.847(6) . ? P23 C225 1.864(7) . ? P23 C222 1.875(6) . ? C201 C202 1.405(7) . ? C201 C203 1.505(8) . ? C204 C206 1.530(8) . ? C204 C205 1.535(9) . ? C207 C208 1.508(9) . ? C207 C209 1.541(8) . ? C210 C212 1.524(9) . ? C210 C211 1.525(9) . ? C213 C214 1.524(9) . ? C213 C215 1.529(8) . ? C216 C217 1.519(8) . ? C216 C218 1.534(8) . ? C219 C221 1.535(9) . ? C219 C220 1.548(11) . ? C222 C224 1.527(9) . ? C222 C223 1.531(9) . ? C225 C227 1.514(9) . ? C225 C226 1.526(9) . ? B1 C301 1.622(8) . ? B1 C325 1.632(9) . ? B1 C309 1.639(7) . ? B1 C317 1.649(8) . ? C301 C302 1.397(7) . ? C301 C306 1.404(7) . ? C302 C303 1.394(7) . ? C303 C304 1.402(8) . ? C303 C307 1.491(8) . ? C304 C305 1.367(8) . ? C305 C306 1.395(8) . ? C305 C308 1.489(9) . ? C307 F301 1.317(6) . ? C307 F303 1.333(7) . ? C307 F302 1.339(6) . ? C308 F304 1.317(7) . ? C308 F306 1.324(8) . ? C308 F305 1.332(8) . ? C309 C314 1.396(8) . ? C309 C310 1.400(9) . ? C310 C311 1.377(8) . ? C311 C312 1.384(9) . ? C311 C315 1.521(10) . ? C312 C313 1.375(10) . ? C313 C314 1.390(8) . ? C313 C616 1.41(2) . ? C313 C316 1.529(11) . ? C315 F308 1.249(11) . ? C315 F608 1.254(16) . ? C315 F309 1.298(12) . ? C315 F609 1.305(15) . ? C315 F307 1.346(10) . ? C315 F607 1.431(16) . ? C316 F310 1.337(8) . ? C316 F311 1.342(7) . ? C316 F312 1.347(8) . ? C616 F611 1.335(10) . ? C616 F610 1.342(10) . ? C616 F612 1.345(10) . ? C317 C318 1.404(7) . ? C317 C322 1.410(7) . ? C318 C319 1.396(7) . ? C319 C320 1.370(7) . ? C319 C323 1.475(8) . ? C320 C321 1.400(7) . ? C321 C322 1.388(7) . ? C321 C324 1.495(8) . ? C323 F315 1.236(10) . ? C323 F613 1.258(15) . ? C323 F615 1.277(15) . ? C323 F313 1.290(11) . ? C323 F314 1.411(10) . ? C323 F614 1.452(14) . ? C324 F317 1.319(7) . ? C324 F316 1.322(7) . ? C324 F318 1.330(7) . ? C325 C330 1.406(8) . ? C325 C326 1.407(8) . ? C326 C327 1.392(10) . ? C327 C328 1.373(10) . ? C327 C331 1.462(14) . ? C327 C631 1.61(2) . ? C328 C329 1.372(9) . ? C329 C330 1.396(8) . ? C329 C332 1.494(10) . ? C331 F321 1.332(9) . ? C331 F319 1.334(9) . ? C331 F320 1.359(9) . ? C631 F619 1.323(10) . ? C631 F620 1.340(10) . ? C631 F621 1.341(10) . ? C332 F324 1.321(7) . ? C332 F322 1.330(8) . ? C332 F323 1.334(8) . ? B2 C425 1.624(8) . ? B2 C417 1.627(7) . ? B2 C409 1.641(8) . ? B2 C401 1.649(7) . ? C401 C402 1.392(7) . ? C401 C406 1.410(7) . ? C402 C403 1.382(7) . ? C403 C404 1.383(8) . ? C403 C407 1.498(8) . ? C404 C405 1.379(8) . ? C405 C406 1.382(7) . ? C405 C408 1.484(8) . ? C407 F403 1.319(7) . ? C407 F401 1.335(8) . ? C407 F402 1.336(7) . ? C408 F705 1.250(16) . ? C408 F704 1.275(17) . ? C408 F404 1.283(9) . ? C408 F405 1.291(10) . ? C408 F406 1.392(9) . ? C408 F706 1.402(14) . ? C409 C414 1.393(7) . ? C409 C410 1.406(7) . ? C410 C411 1.389(7) . ? C411 C412 1.385(7) . ? C411 C415 1.489(7) . ? C412 C413 1.394(7) . ? C413 C414 1.376(7) . ? C413 C416 1.504(7) . ? C415 F408 1.309(7) . ? C415 F409 1.334(6) . ? C415 F407 1.355(7) . ? C416 F412 1.338(6) . ? C416 F410 1.338(6) . ? C416 F411 1.356(6) . ? C417 C422 1.402(7) . ? C417 C418 1.414(7) . ? C418 C419 1.389(7) . ? C419 C420 1.372(7) . ? C419 C423 1.486(8) . ? C420 C421 1.385(7) . ? C421 C422 1.395(7) . ? C421 C424 1.492(8) . ? C423 F415 1.324(7) . ? C423 F413 1.326(7) . ? C423 F414 1.329(7) . ? C424 F416 1.322(7) . ? C424 F418 1.339(7) . ? C424 F417 1.341(7) . ? C425 C426 1.404(7) . ? C425 C430 1.407(7) . ? C426 C427 1.390(7) . ? C427 C428 1.375(7) . ? C427 C431 1.488(8) . ? C428 C429 1.393(7) . ? C429 C430 1.381(7) . ? C429 C432 1.482(7) . ? C431 F421 1.293(7) . ? C431 F419 1.318(7) . ? C431 F420 1.339(7) . ? C432 F423 1.328(6) . ? C432 F422 1.330(6) . ? C432 F424 1.346(7) . ? B3 C509 1.632(8) . ? B3 C501 1.632(8) . ? B3 C517 1.643(8) . ? B3 C525 1.652(8) . ? C501 C506 1.393(7) . ? C501 C502 1.400(7) . ? C502 C503 1.372(7) . ? C503 C504 1.382(8) . ? C503 C507 1.513(9) . ? C504 C505 1.388(8) . ? C505 C506 1.392(7) . ? C505 C508 1.480(8) . ? C507 F802 1.243(13) . ? C507 F502 1.273(10) . ? C507 F501 1.324(11) . ? C507 F503 1.325(10) . ? C507 F801 1.344(17) . ? C507 F803 1.362(15) . ? C508 F506 1.289(10) . ? C508 F806 1.304(13) . ? C508 F504 1.315(9) . ? C508 F505 1.331(9) . ? C508 F804 1.348(14) . ? C508 F805 1.349(13) . ? C509 C514 1.398(7) . ? C509 C510 1.402(7) . ? C510 C511 1.388(7) . ? C511 C512 1.374(7) . ? C511 C515 1.482(8) . ? C512 C513 1.384(7) . ? C513 C514 1.389(7) . ? C513 C516 1.489(8) . ? C515 F507 1.321(6) . ? C515 F807 1.327(9) . ? C515 F808 1.329(9) . ? C515 F508 1.334(6) . ? C515 F809 1.352(9) . ? C515 F509 1.365(7) . ? C516 F512 1.337(6) . ? C516 F510 1.338(6) . ? C516 F511 1.342(7) . ? C517 C522 1.398(7) . ? C517 C518 1.405(7) . ? C518 C519 1.379(8) . ? C519 C520 1.385(7) . ? C519 C523 1.472(9) . ? C520 C521 1.377(7) . ? C521 C522 1.385(7) . ? C521 C524 1.481(8) . ? C523 F815 1.221(15) . ? C523 F515 1.286(11) . ? C523 F814 1.326(17) . ? C523 F514 1.330(11) . ? C523 F513 1.411(11) . ? C523 F813 1.468(14) . ? C524 F517 1.338(6) . ? C524 F516 1.339(7) . ? C524 F518 1.347(7) . ? C525 C530 1.400(7) . ? C525 C526 1.402(7) . ? C526 C527 1.395(7) . ? C527 C528 1.371(7) . ? C527 C531 1.498(7) . ? C528 C529 1.398(7) . ? C529 C530 1.378(7) . ? C529 C532 1.489(8) . ? C531 F520 1.329(7) . ? C531 F521 1.337(6) . ? C531 F519 1.338(7) . ? C532 F524 1.318(7) . ? C532 F522 1.334(7) . ? C532 F523 1.342(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Rh1 C2 36.9(2) . . ? C1 Rh1 P1 46.39(16) . . ? C2 Rh1 P1 71.22(16) . . ? C1 Rh1 P3 136.27(16) . . ? C2 Rh1 P3 170.20(16) . . ? P1 Rh1 P3 99.10(6) . . ? C1 Rh1 P2 112.11(16) . . ? C2 Rh1 P2 82.93(16) . . ? P1 Rh1 P2 153.93(6) . . ? P3 Rh1 P2 106.63(5) . . ? C1 P1 C4 108.4(3) . . ? C1 P1 C7 113.1(3) . . ? C4 P1 C7 106.7(3) . . ? C1 P1 Rh1 63.58(19) . . ? C4 P1 Rh1 132.1(2) . . ? C7 P1 Rh1 120.1(2) . . ? C13 P2 C16 106.2(3) . . ? C13 P2 C10 104.2(3) . . ? C16 P2 C10 99.7(3) . . ? C13 P2 Rh1 107.6(2) . . ? C16 P2 Rh1 120.2(2) . . ? C10 P2 Rh1 117.37(19) . . ? C22 P3 C25 102.5(3) . . ? C22 P3 C19 107.1(3) . . ? C25 P3 C19 102.3(3) . . ? C22 P3 Rh1 120.92(19) . . ? C25 P3 Rh1 114.4(2) . . ? C19 P3 Rh1 108.0(2) . . ? C2 C1 C3 121.5(5) . . ? C2 C1 P1 112.5(4) . . ? C3 C1 P1 125.4(4) . . ? C2 C1 Rh1 73.8(3) . . ? C3 C1 Rh1 117.0(4) . . ? P1 C1 Rh1 70.0(2) . . ? C1 C2 Rh1 69.4(3) . . ? C6 C4 C5 108.7(6) . . ? C6 C4 P1 113.4(4) . . ? C5 C4 P1 113.6(5) . . ? C8 C7 C9 109.2(6) . . ? C8 C7 P1 114.0(4) . . ? C9 C7 P1 114.0(5) . . ? C12 C10 C11 110.3(5) . . ? C12 C10 P2 108.7(4) . . ? C11 C10 P2 118.1(4) . . ? C14 C13 C15 111.4(5) . . ? C14 C13 P2 112.6(4) . . ? C15 C13 P2 116.5(4) . . ? C17 C16 C18 109.4(5) . . ? C17 C16 P2 112.1(4) . . ? C18 C16 P2 118.8(4) . . ? C20 C19 C21 110.9(5) . . ? C20 C19 P3 112.1(4) . . ? C21 C19 P3 117.0(5) . . ? C23 C22 C24 110.1(5) . . ? C23 C22 P3 111.5(5) . . ? C24 C22 P3 118.7(5) . . ? C26 C25 C27 110.1(5) . . ? C26 C25 P3 114.9(4) . . ? C27 C25 P3 109.9(4) . . ? C101 Rh2 C102 36.48(19) . . ? C101 Rh2 P11 46.51(14) . . ? C102 Rh2 P11 71.19(15) . . ? C101 Rh2 P13 136.09(14) . . ? C102 Rh2 P13 170.29(16) . . ? P11 Rh2 P13 99.12(6) . . ? C101 Rh2 P12 112.40(15) . . ? C102 Rh2 P12 83.57(15) . . ? P11 Rh2 P12 154.56(5) . . ? P13 Rh2 P12 106.07(6) . . ? C101 P11 C107 112.2(3) . . ? C101 P11 C104 108.2(3) . . ? C107 P11 C104 106.1(3) . . ? C101 P11 Rh2 63.51(19) . . ? C107 P11 Rh2 120.4(2) . . ? C104 P11 Rh2 132.66(19) . . ? C113 P12 C110 104.4(3) . . ? C113 P12 C116 106.0(3) . . ? C110 P12 C116 99.9(3) . . ? C113 P12 Rh2 107.7(2) . . ? C110 P12 Rh2 117.21(19) . . ? C116 P12 Rh2 120.1(2) . . ? C119 P13 C122 107.2(3) . . ? C119 P13 C125 103.3(3) . . ? C122 P13 C125 101.5(3) . . ? C119 P13 Rh2 106.4(2) . . ? C122 P13 Rh2 120.8(2) . . ? C125 P13 Rh2 116.01(19) . . ? C102 C101 C103 122.5(5) . . ? C102 C101 P11 112.7(4) . . ? C103 C101 P11 124.4(4) . . ? C102 C101 Rh2 73.7(3) . . ? C103 C101 Rh2 118.7(4) . . ? P11 C101 Rh2 69.98(19) . . ? C101 C102 Rh2 69.8(3) . . ? C106 C104 C105 108.4(5) . . ? C106 C104 P11 113.6(4) . . ? C105 C104 P11 113.5(4) . . ? C108 C107 C109 109.8(5) . . ? C108 C107 P11 113.3(4) . . ? C109 C107 P11 113.4(5) . . ? C112 C110 C111 110.0(5) . . ? C112 C110 P12 110.4(4) . . ? C111 C110 P12 117.4(4) . . ? C114 C113 C115 111.4(5) . . ? C114 C113 P12 113.5(4) . . ? C115 C113 P12 116.6(5) . . ? C117 C116 C118 110.0(5) . . ? C117 C116 P12 111.8(4) . . ? C118 C116 P12 119.0(5) . . ? C121 C119 C120 110.9(5) . . ? C121 C119 P13 116.3(4) . . ? C120 C119 P13 113.7(4) . . ? C123 C122 C124 109.5(5) . . ? C123 C122 P13 112.3(4) . . ? C124 C122 P13 118.7(5) . . ? C126 C125 C127 112.0(5) . . ? C126 C125 P13 114.7(5) . . ? C127 C125 P13 110.1(4) . . ? C201 Rh3 C202 36.88(19) . . ? C201 Rh3 P21 46.34(15) . . ? C202 Rh3 P21 71.51(14) . . ? C201 Rh3 P23 136.80(14) . . ? C202 Rh3 P23 170.90(15) . . ? P21 Rh3 P23 99.53(6) . . ? C201 Rh3 P22 112.30(15) . . ? C202 Rh3 P22 82.89(14) . . ? P21 Rh3 P22 154.19(6) . . ? P23 Rh3 P22 105.95(6) . . ? C201 P21 C204 107.4(3) . . ? C201 P21 C207 113.0(3) . . ? C204 P21 C207 106.9(3) . . ? C201 P21 Rh3 63.82(19) . . ? C204 P21 Rh3 133.3(2) . . ? C207 P21 Rh3 118.9(2) . . ? C213 P22 C210 104.7(3) . . ? C213 P22 C216 106.1(3) . . ? C210 P22 C216 100.6(3) . . ? C213 P22 Rh3 107.8(2) . . ? C210 P22 Rh3 116.4(2) . . ? C216 P22 Rh3 119.9(2) . . ? C219 P23 C225 104.8(3) . . ? C219 P23 C222 107.2(3) . . ? C225 P23 C222 100.9(3) . . ? C219 P23 Rh3 105.3(2) . . ? C225 P23 Rh3 115.6(2) . . ? C222 P23 Rh3 121.7(2) . . ? C202 C201 C203 122.5(5) . . ? C202 C201 P21 112.7(4) . . ? C203 C201 P21 124.4(4) . . ? C202 C201 Rh3 73.0(3) . . ? C203 C201 Rh3 118.8(4) . . ? P21 C201 Rh3 69.84(19) . . ? C201 C202 Rh3 70.1(3) . . ? C206 C204 C205 108.8(6) . . ? C206 C204 P21 114.9(5) . . ? C205 C204 P21 113.4(4) . . ? C208 C207 C209 110.3(5) . . ? C208 C207 P21 113.5(4) . . ? C209 C207 P21 113.6(4) . . ? C212 C210 C211 110.0(5) . . ? C212 C210 P22 110.5(5) . . ? C211 C210 P22 117.7(5) . . ? C214 C213 C215 111.3(5) . . ? C214 C213 P22 113.1(4) . . ? C215 C213 P22 116.4(5) . . ? C217 C216 C218 109.4(5) . . ? C217 C216 P22 112.0(4) . . ? C218 C216 P22 119.2(5) . . ? C221 C219 C220 110.9(6) . . ? C221 C219 P23 115.9(5) . . ? C220 C219 P23 112.8(5) . . ? C224 C222 C223 109.7(5) . . ? C224 C222 P23 118.8(5) . . ? C223 C222 P23 112.1(5) . . ? C227 C225 C226 113.2(6) . . ? C227 C225 P23 110.9(5) . . ? C226 C225 P23 114.8(5) . . ? C301 B1 C325 113.1(5) . . ? C301 B1 C309 103.3(4) . . ? C325 B1 C309 112.7(5) . . ? C301 B1 C317 113.3(4) . . ? C325 B1 C317 103.9(4) . . ? C309 B1 C317 110.9(5) . . ? C302 C301 C306 115.6(5) . . ? C302 C301 B1 121.9(5) . . ? C306 C301 B1 122.1(5) . . ? C303 C302 C301 122.4(5) . . ? C302 C303 C304 120.3(5) . . ? C302 C303 C307 119.4(5) . . ? C304 C303 C307 120.3(5) . . ? C305 C304 C303 118.4(5) . . ? C304 C305 C306 121.0(5) . . ? C304 C305 C308 120.0(6) . . ? C306 C305 C308 119.0(6) . . ? C305 C306 C301 122.3(5) . . ? F301 C307 F303 107.0(5) . . ? F301 C307 F302 106.7(5) . . ? F303 C307 F302 104.6(5) . . ? F301 C307 C303 113.6(5) . . ? F303 C307 C303 112.5(5) . . ? F302 C307 C303 111.9(5) . . ? F304 C308 F306 104.4(6) . . ? F304 C308 F305 106.8(6) . . ? F306 C308 F305 105.7(6) . . ? F304 C308 C305 114.8(6) . . ? F306 C308 C305 111.8(6) . . ? F305 C308 C305 112.5(6) . . ? C314 C309 C310 114.8(5) . . ? C314 C309 B1 123.7(6) . . ? C310 C309 B1 121.0(5) . . ? C311 C310 C309 123.3(6) . . ? C310 C311 C312 120.1(6) . . ? C310 C311 C315 119.8(6) . . ? C312 C311 C315 120.0(6) . . ? C313 C312 C311 118.6(6) . . ? C312 C313 C314 120.6(6) . . ? C312 C313 C616 104.8(10) . . ? C314 C313 C616 133.4(11) . . ? C312 C313 C316 125.3(6) . . ? C314 C313 C316 114.1(7) . . ? C616 C313 C316 24.0(8) . . ? C313 C314 C309 122.6(6) . . ? F308 C315 F608 124.2(11) . . ? F308 C315 F309 113.4(10) . . ? F608 C315 F309 34.2(9) . . ? F308 C315 F609 54.3(9) . . ? F608 C315 F609 114.7(11) . . ? F309 C315 F609 139.3(10) . . ? F308 C315 F307 111.4(9) . . ? F608 C315 F307 67.8(9) . . ? F309 C315 F307 102.0(7) . . ? F609 C315 F307 60.4(9) . . ? F308 C315 F607 47.5(7) . . ? F608 C315 F607 95.6(12) . . ? F309 C315 F607 69.9(9) . . ? F609 C315 F607 99.7(12) . . ? F307 C315 F607 140.3(9) . . ? F308 C315 C311 114.2(6) . . ? F608 C315 C311 118.6(10) . . ? F309 C315 C311 107.0(7) . . ? F609 C315 C311 113.2(8) . . ? F307 C315 C311 107.9(7) . . ? F607 C315 C311 111.7(7) . . ? F310 C316 F311 106.9(6) . . ? F310 C316 F312 104.8(7) . . ? F311 C316 F312 105.3(6) . . ? F310 C316 C313 113.5(8) . . ? F311 C316 C313 109.5(7) . . ? F312 C316 C313 116.2(6) . . ? F611 C616 F610 107.1(11) . . ? F611 C616 F612 106.8(11) . . ? F610 C616 F612 105.7(11) . . ? F611 C616 C313 125.9(17) . . ? F610 C616 C313 105(2) . . ? F612 C616 C313 105.2(14) . . ? C318 C317 C322 115.3(5) . . ? C318 C317 B1 121.7(5) . . ? C322 C317 B1 122.8(4) . . ? C319 C318 C317 122.5(5) . . ? C320 C319 C318 121.0(5) . . ? C320 C319 C323 119.9(5) . . ? C318 C319 C323 119.1(5) . . ? C319 C320 C321 118.3(5) . . ? C322 C321 C320 120.7(5) . . ? C322 C321 C324 119.1(5) . . ? C320 C321 C324 120.1(5) . . ? C321 C322 C317 122.3(5) . . ? F315 C323 F613 41.6(8) . . ? F315 C323 F615 121.4(8) . . ? F613 C323 F615 110.5(10) . . ? F315 C323 F313 111.8(9) . . ? F613 C323 F313 130.4(8) . . ? F615 C323 F313 37.6(9) . . ? F315 C323 F314 103.1(7) . . ? F613 C323 F314 64.0(9) . . ? F615 C323 F314 63.2(9) . . ? F313 C323 F314 100.7(7) . . ? F315 C323 F614 58.5(8) . . ? F613 C323 F614 99.3(11) . . ? F615 C323 F614 99.6(10) . . ? F313 C323 F614 66.0(8) . . ? F314 C323 F614 145.4(7) . . ? F315 C323 C319 118.7(6) . . ? F613 C323 C319 116.8(8) . . ? F615 C323 C319 119.7(8) . . ? F313 C323 C319 112.8(6) . . ? F314 C323 C319 107.4(6) . . ? F614 C323 C319 107.2(6) . . ? F317 C324 F316 107.4(5) . . ? F317 C324 F318 105.3(5) . . ? F316 C324 F318 106.2(5) . . ? F317 C324 C321 113.3(5) . . ? F316 C324 C321 112.4(5) . . ? F318 C324 C321 111.7(5) . . ? C330 C325 C326 113.9(5) . . ? C330 C325 B1 124.0(5) . . ? C326 C325 B1 122.0(5) . . ? C327 C326 C325 122.3(7) . . ? C328 C327 C326 121.6(6) . . ? C328 C327 C331 112.2(8) . . ? C326 C327 C331 126.1(8) . . ? C328 C327 C631 130.9(8) . . ? C326 C327 C631 107.1(8) . . ? C331 C327 C631 19.1(8) . . ? C329 C328 C327 118.2(6) . . ? C328 C329 C330 120.3(7) . . ? C328 C329 C332 120.6(6) . . ? C330 C329 C332 119.1(6) . . ? C329 C330 C325 123.6(6) . . ? F321 C331 F319 106.3(8) . . ? F321 C331 F320 104.3(8) . . ? F319 C331 F320 105.7(8) . . ? F321 C331 C327 111.7(9) . . ? F319 C331 C327 116.6(9) . . ? F320 C331 C327 111.3(12) . . ? F619 C631 F620 107.9(10) . . ? F619 C631 F621 106.3(10) . . ? F620 C631 F621 106.4(10) . . ? F619 C631 C327 118.9(13) . . ? F620 C631 C327 104.9(13) . . ? F621 C631 C327 111.7(17) . . ? F324 C332 F322 105.7(6) . . ? F324 C332 F323 106.5(5) . . ? F322 C332 F323 105.7(7) . . ? F324 C332 C329 114.1(7) . . ? F322 C332 C329 111.3(5) . . ? F323 C332 C329 112.9(6) . . ? C425 B2 C417 104.9(4) . . ? C425 B2 C409 113.0(4) . . ? C417 B2 C409 111.2(4) . . ? C425 B2 C401 111.8(4) . . ? C417 B2 C401 111.8(4) . . ? C409 B2 C401 104.4(4) . . ? C402 C401 C406 115.5(5) . . ? C402 C401 B2 123.0(4) . . ? C406 C401 B2 121.1(4) . . ? C403 C402 C401 122.6(5) . . ? C402 C403 C404 120.5(5) . . ? C402 C403 C407 120.8(5) . . ? C404 C403 C407 118.8(5) . . ? C405 C404 C403 118.7(5) . . ? C404 C405 C406 120.6(5) . . ? C404 C405 C408 120.2(5) . . ? C406 C405 C408 119.2(5) . . ? C405 C406 C401 122.1(5) . . ? F403 C407 F401 105.9(6) . . ? F403 C407 F402 108.2(6) . . ? F401 C407 F402 103.6(5) . . ? F403 C407 C403 114.1(5) . . ? F401 C407 C403 112.7(5) . . ? F402 C407 C403 111.6(6) . . ? F705 C408 F704 111.2(12) . . ? F705 C408 F404 49.4(9) . . ? F704 C408 F404 127.5(9) . . ? F705 C408 F405 132.8(9) . . ? F704 C408 F405 41.0(9) . . ? F404 C408 F405 110.1(8) . . ? F705 C408 F406 55.4(11) . . ? F704 C408 F406 64.4(10) . . ? F404 C408 F406 101.6(7) . . ? F405 C408 F406 103.8(7) . . ? F705 C408 F706 101.3(12) . . ? F704 C408 F706 102.9(12) . . ? F404 C408 F706 53.3(8) . . ? F405 C408 F706 65.4(9) . . ? F406 C408 F706 138.9(7) . . ? F705 C408 C405 113.9(8) . . ? F704 C408 C405 116.3(8) . . ? F404 C408 C405 115.9(6) . . ? F405 C408 C405 113.3(6) . . ? F406 C408 C405 110.9(5) . . ? F706 C408 C405 109.7(7) . . ? C414 C409 C410 115.4(5) . . ? C414 C409 B2 121.9(4) . . ? C410 C409 B2 122.5(4) . . ? C411 C410 C409 122.3(5) . . ? C412 C411 C410 121.2(5) . . ? C412 C411 C415 120.9(5) . . ? C410 C411 C415 117.9(5) . . ? C411 C412 C413 116.7(5) . . ? C414 C413 C412 122.1(5) . . ? C414 C413 C416 117.8(5) . . ? C412 C413 C416 120.1(5) . . ? C413 C414 C409 122.2(5) . . ? F408 C415 F409 107.2(5) . . ? F408 C415 F407 104.6(5) . . ? F409 C415 F407 105.9(5) . . ? F408 C415 C411 113.9(5) . . ? F409 C415 C411 113.2(5) . . ? F407 C415 C411 111.4(5) . . ? F412 C416 F410 107.1(4) . . ? F412 C416 F411 105.5(4) . . ? F410 C416 F411 106.3(4) . . ? F412 C416 C413 114.0(4) . . ? F410 C416 C413 112.8(4) . . ? F411 C416 C413 110.7(5) . . ? C422 C417 C418 114.0(5) . . ? C422 C417 B2 121.9(4) . . ? C418 C417 B2 123.8(4) . . ? C419 C418 C417 123.2(5) . . ? C420 C419 C418 120.5(5) . . ? C420 C419 C423 121.1(5) . . ? C418 C419 C423 118.3(5) . . ? C419 C420 C421 118.7(5) . . ? C420 C421 C422 120.3(5) . . ? C420 C421 C424 121.2(5) . . ? C422 C421 C424 118.6(5) . . ? C421 C422 C417 123.2(5) . . ? F415 C423 F413 106.2(5) . . ? F415 C423 F414 106.0(5) . . ? F413 C423 F414 106.3(5) . . ? F415 C423 C419 112.9(5) . . ? F413 C423 C419 113.4(5) . . ? F414 C423 C419 111.5(5) . . ? F416 C424 F418 106.6(5) . . ? F416 C424 F417 107.2(5) . . ? F418 C424 F417 105.0(5) . . ? F416 C424 C421 113.6(5) . . ? F418 C424 C421 112.5(5) . . ? F417 C424 C421 111.3(5) . . ? C426 C425 C430 114.1(5) . . ? C426 C425 B2 122.7(5) . . ? C430 C425 B2 122.9(4) . . ? C427 C426 C425 123.3(5) . . ? C428 C427 C426 120.8(5) . . ? C428 C427 C431 119.5(5) . . ? C426 C427 C431 119.6(5) . . ? C427 C428 C429 117.8(5) . . ? C430 C429 C428 120.9(5) . . ? C430 C429 C432 118.8(5) . . ? C428 C429 C432 120.3(5) . . ? C429 C430 C425 123.0(4) . . ? F421 C431 F419 107.4(6) . . ? F421 C431 F420 105.8(6) . . ? F419 C431 F420 102.3(5) . . ? F421 C431 C427 115.2(5) . . ? F419 C431 C427 113.8(5) . . ? F420 C431 C427 111.3(5) . . ? F423 C432 F422 107.8(5) . . ? F423 C432 F424 104.6(5) . . ? F422 C432 F424 105.9(5) . . ? F423 C432 C429 113.9(5) . . ? F422 C432 C429 112.5(5) . . ? F424 C432 C429 111.5(5) . . ? C509 B3 C501 105.8(5) . . ? C509 B3 C517 112.4(4) . . ? C501 B3 C517 112.3(4) . . ? C509 B3 C525 110.8(4) . . ? C501 B3 C525 112.1(4) . . ? C517 B3 C525 103.6(5) . . ? C506 C501 C502 115.3(5) . . ? C506 C501 B3 121.4(4) . . ? C502 C501 B3 123.3(5) . . ? C503 C502 C501 122.7(5) . . ? C502 C503 C504 121.2(5) . . ? C502 C503 C507 120.5(5) . . ? C504 C503 C507 118.3(5) . . ? C503 C504 C505 117.7(5) . . ? C504 C505 C506 120.7(5) . . ? C504 C505 C508 119.9(5) . . ? C506 C505 C508 119.5(5) . . ? C505 C506 C501 122.3(5) . . ? F802 C507 F502 126.8(9) . . ? F802 C507 F501 57.7(9) . . ? F502 C507 F501 106.7(9) . . ? F802 C507 F503 46.4(9) . . ? F502 C507 F503 106.9(8) . . ? F501 C507 F503 102.9(8) . . ? F802 C507 F801 110.6(11) . . ? F502 C507 F801 45.5(8) . . ? F501 C507 F801 139.6(9) . . ? F503 C507 F801 69.3(9) . . ? F802 C507 F803 106.8(12) . . ? F502 C507 F803 57.3(8) . . ? F501 C507 F803 55.0(9) . . ? F503 C507 F803 136.4(8) . . ? F801 C507 F803 102.3(11) . . ? F802 C507 C503 117.5(8) . . ? F502 C507 C503 115.4(6) . . ? F501 C507 C503 111.0(7) . . ? F503 C507 C503 113.0(7) . . ? F801 C507 C503 108.3(8) . . ? F803 C507 C503 110.2(7) . . ? F506 C508 F806 129.4(8) . . ? F506 C508 F504 107.4(7) . . ? F806 C508 F504 59.2(8) . . ? F506 C508 F505 105.9(7) . . ? F806 C508 F505 47.0(8) . . ? F504 C508 F505 104.3(7) . . ? F506 C508 F804 45.6(8) . . ? F806 C508 F804 102.0(10) . . ? F504 C508 F804 129.7(8) . . ? F505 C508 F804 62.4(9) . . ? F506 C508 F805 62.9(8) . . ? F806 C508 F805 102.3(10) . . ? F504 C508 F805 48.4(7) . . ? F505 C508 F805 132.9(7) . . ? F804 C508 F805 102.9(10) . . ? F506 C508 C505 113.3(6) . . ? F806 C508 C505 116.5(7) . . ? F504 C508 C505 113.8(6) . . ? F505 C508 C505 111.4(6) . . ? F804 C508 C505 116.1(7) . . ? F805 C508 C505 114.9(7) . . ? C514 C509 C510 115.3(5) . . ? C514 C509 B3 122.2(4) . . ? C510 C509 B3 122.3(5) . . ? C511 C510 C509 122.4(5) . . ? C512 C511 C510 120.8(5) . . ? C512 C511 C515 118.2(5) . . ? C510 C511 C515 121.0(5) . . ? C511 C512 C513 118.6(5) . . ? C512 C513 C514 120.3(5) . . ? C512 C513 C516 120.8(5) . . ? C514 C513 C516 118.8(5) . . ? C513 C514 C509 122.6(5) . . ? F507 C515 F807 122.0(11) . . ? F507 C515 F808 68.0(9) . . ? F807 C515 F808 107.0(9) . . ? F507 C515 F508 107.6(5) . . ? F807 C515 F508 29.2(9) . . ? F808 C515 F508 128.3(10) . . ? F507 C515 F809 39.5(9) . . ? F807 C515 F809 106.5(9) . . ? F808 C515 F809 107.3(9) . . ? F508 C515 F809 80.3(11) . . ? F507 C515 F509 103.4(5) . . ? F807 C515 F509 77.1(9) . . ? F808 C515 F509 37.9(8) . . ? F508 C515 F509 105.4(5) . . ? F809 C515 F509 139.3(10) . . ? F507 C515 C511 116.8(5) . . ? F807 C515 C511 116.9(11) . . ? F808 C515 C511 114.4(10) . . ? F508 C515 C511 112.7(5) . . ? F809 C515 C511 104.1(10) . . ? F509 C515 C511 110.1(5) . . ? F512 C516 F510 106.8(5) . . ? F512 C516 F511 106.5(5) . . ? F510 C516 F511 105.7(5) . . ? F512 C516 C513 113.2(5) . . ? F510 C516 C513 112.1(5) . . ? F511 C516 C513 112.1(5) . . ? C522 C517 C518 114.5(5) . . ? C522 C517 B3 123.3(4) . . ? C518 C517 B3 121.9(5) . . ? C519 C518 C517 123.1(5) . . ? C518 C519 C520 120.6(5) . . ? C518 C519 C523 120.5(5) . . ? C520 C519 C523 118.9(5) . . ? C521 C520 C519 118.0(5) . . ? C520 C521 C522 120.9(5) . . ? C520 C521 C524 120.2(5) . . ? C522 C521 C524 118.9(5) . . ? C521 C522 C517 122.9(5) . . ? F815 C523 F515 119.3(9) . . ? F815 C523 F814 110.0(13) . . ? F515 C523 F814 35.4(8) . . ? F815 C523 F514 46.8(10) . . ? F515 C523 F514 114.3(8) . . ? F814 C523 F514 135.7(9) . . ? F815 C523 F513 53.0(11) . . ? F515 C523 F513 101.5(9) . . ? F814 C523 F513 70.7(10) . . ? F514 C523 F513 99.9(7) . . ? F815 C523 F813 101.4(11) . . ? F515 C523 F813 62.1(7) . . ? F814 C523 F813 97.1(9) . . ? F514 C523 F813 62.2(7) . . ? F513 C523 F813 140.5(7) . . ? F815 C523 C519 122.4(8) . . ? F515 C523 C519 117.9(7) . . ? F814 C523 C519 112.2(8) . . ? F514 C523 C519 111.6(7) . . ? F513 C523 C519 109.2(6) . . ? F813 C523 C519 110.1(7) . . ? F517 C524 F516 105.6(5) . . ? F517 C524 F518 106.3(5) . . ? F516 C524 F518 105.8(5) . . ? F517 C524 C521 113.5(5) . . ? F516 C524 C521 113.8(5) . . ? F518 C524 C521 111.2(5) . . ? C530 C525 C526 114.3(5) . . ? C530 C525 B3 122.3(4) . . ? C526 C525 B3 123.2(5) . . ? C527 C526 C525 122.9(5) . . ? C528 C527 C526 120.6(5) . . ? C528 C527 C531 121.6(5) . . ? C526 C527 C531 117.7(5) . . ? C527 C528 C529 118.3(5) . . ? C530 C529 C528 120.1(5) . . ? C530 C529 C532 119.2(5) . . ? C528 C529 C532 120.7(5) . . ? C529 C530 C525 123.6(5) . . ? F520 C531 F521 106.3(5) . . ? F520 C531 F519 106.6(5) . . ? F521 C531 F519 106.3(5) . . ? F520 C531 C527 112.9(5) . . ? F521 C531 C527 111.9(5) . . ? F519 C531 C527 112.4(5) . . ? F524 C532 F522 106.9(5) . . ? F524 C532 F523 106.3(5) . . ? F522 C532 F523 105.7(5) . . ? F524 C532 C529 113.9(5) . . ? F522 C532 C529 111.8(5) . . ? F523 C532 C529 111.7(5) . . ? _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.950 _refine_diff_density_max 0.671 _refine_diff_density_min -0.385 _refine_diff_density_rms 0.072 #===END data_5 _database_code_depnum_ccdc_archive 'CCDC 705129' #----------------------- # [RhH2(PiPr3)3][BArF4] #----------------------- # start Validation Reply Form _vrf_PLAT029_5 ; PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.96 RESPONSE: The data for this structure is relatively weak at high angle. The completeness to 23 degress is 97.8% ; _vrf_PLAT242_5 ; PROBLEM: Check Low Ueq as Compared to Neighbors RESPONSE: The structure contains a significant degree of disorder. See details in supplementary information or _refine_special_details. ; _vrf_PLAT301_5 ; PROBLEM: Main Residue Disorder ......................... 18.00 Perc. RESPONSE: The structure contains a significant degree of disorder. See details in supplementary information or _refine_special_details. ; # end Validation Reply Form #============================================================================== #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic . _chemical_name_common . _chemical_melting_point 'not measured' _chemical_formula_moiety 'C27 H63 P3 Rh, C32 H12 B F24' _chemical_formula_sum 'C59 H75 B F24 P3 Rh' _chemical_formula_weight 1446.82 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 19.1792(2) _cell_length_b 27.4349(3) _cell_length_c 26.6460(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.5035(5) _cell_angle_gamma 90.00 _cell_volume 13510.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 22293 _cell_measurement_theta_min 5.097 _cell_measurement_theta_max 27.485 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5920 _exptl_absorpt_coefficient_mu 0.426 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.908 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details 'Denzo/Scalepack (Otwinowski & Minor 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 44330 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_sigmaI/netI 0.0656 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 5.11 _diffrn_reflns_theta_max 26.37 _reflns_number_total 26498 _reflns_number_gt 16988 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997)' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The hydride ligands were not located in this structure. The presence of Fourier peaks near the metal center are attributed to Fourier truncation errors. This structure exhibits a significantly disordered phosphine ligand. This disorder was modelled satisfactorily by splitting the phosphine substituents over two sites. Rotational disorder of the CF3 groups was present in the anions. The relevant fluorine atoms, or in some cases the entire CF3, were modelled over two sites and the geometries restrained where necessary. Restraints to the thermal parameters were applied where necessary in order to maintain sensible values. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+15.9237P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 26498 _refine_ls_number_parameters 1789 _refine_ls_number_restraints 480 _refine_ls_R_factor_all 0.1064 _refine_ls_R_factor_gt 0.0591 _refine_ls_wR_factor_ref 0.1740 _refine_ls_wR_factor_gt 0.1480 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.016 _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 0.756973(17) 0.507788(14) 0.754618(13) 0.03741(11) Uani 1 1 d . . . P1 P 0.85220(6) 0.53864(4) 0.82274(4) 0.0385(3) Uani 1 1 d . . . P2 P 0.66032(6) 0.53295(4) 0.68450(4) 0.0400(3) Uani 1 1 d . . . P3 P 0.76232(7) 0.41855(5) 0.75774(4) 0.0419(3) Uani 1 1 d . . . C1 C 0.9017(2) 0.58497(17) 0.79431(18) 0.0467(12) Uani 1 1 d . . . H1 H 0.8648 0.6102 0.7786 0.056 Uiso 1 1 calc R . . C2 C 0.9616(3) 0.6126(2) 0.8337(2) 0.0601(14) Uani 1 1 d . . . H2A H 1.0020 0.5904 0.8483 0.090 Uiso 1 1 calc R . . H2B H 0.9426 0.6253 0.8617 0.090 Uiso 1 1 calc R . . H2C H 0.9787 0.6397 0.8161 0.090 Uiso 1 1 calc R . . C3 C 0.9284(3) 0.5650(2) 0.7486(2) 0.0666(16) Uani 1 1 d . . . H3A H 0.9424 0.5923 0.7296 0.100 Uiso 1 1 calc R . . H3B H 0.8896 0.5464 0.7251 0.100 Uiso 1 1 calc R . . H3C H 0.9703 0.5438 0.7622 0.100 Uiso 1 1 calc R . . C4 C 0.9216(2) 0.49874(17) 0.86756(18) 0.0444(11) Uani 1 1 d . . . H4 H 0.8956 0.4683 0.8724 0.053 Uiso 1 1 calc R . . C5 C 0.9811(3) 0.4829(2) 0.8431(2) 0.0629(15) Uani 1 1 d . . . H5A H 1.0150 0.5099 0.8445 0.094 Uiso 1 1 calc R . . H5B H 0.9597 0.4735 0.8068 0.094 Uiso 1 1 calc R . . H5C H 1.0071 0.4550 0.8624 0.094 Uiso 1 1 calc R . . C6 C 0.9548(3) 0.51874(19) 0.92194(19) 0.0533(13) Uani 1 1 d . . . H6A H 0.9922 0.4963 0.9412 0.080 Uiso 1 1 calc R . . H6B H 0.9171 0.5222 0.9403 0.080 Uiso 1 1 calc R . . H6C H 0.9765 0.5507 0.9194 0.080 Uiso 1 1 calc R . . C7 C 0.8159(3) 0.57574(19) 0.86875(18) 0.0512(13) Uani 1 1 d . . . H7 H 0.8585 0.5869 0.8971 0.061 Uiso 1 1 calc R . . C8 C 0.7695(3) 0.5432(2) 0.8946(2) 0.0663(16) Uani 1 1 d . . . H8A H 0.7554 0.5619 0.9217 0.099 Uiso 1 1 calc R . . H8B H 0.7977 0.5147 0.9103 0.099 Uiso 1 1 calc R . . H8C H 0.7260 0.5326 0.8683 0.099 Uiso 1 1 calc R . . C9 C 0.7747(3) 0.6211(2) 0.8454(2) 0.0657(16) Uani 1 1 d . . . H9A H 0.7307 0.6116 0.8188 0.099 Uiso 1 1 calc R . . H9B H 0.8052 0.6412 0.8295 0.099 Uiso 1 1 calc R . . H9C H 0.7613 0.6397 0.8728 0.099 Uiso 1 1 calc R . . C10 C 0.6917(3) 0.56904(19) 0.63559(18) 0.0514(12) Uani 1 1 d . . . H10 H 0.6475 0.5790 0.6080 0.062 Uiso 1 1 calc R . . C11 C 0.7323(3) 0.6155(2) 0.6565(2) 0.0675(16) Uani 1 1 d . . . H11A H 0.7771 0.6072 0.6828 0.101 Uiso 1 1 calc R . . H11B H 0.7020 0.6360 0.6722 0.101 Uiso 1 1 calc R . . H11C H 0.7440 0.6332 0.6278 0.101 Uiso 1 1 calc R . . C12 C 0.7367(3) 0.5371(2) 0.6091(2) 0.0691(16) Uani 1 1 d . . . H12A H 0.7488 0.5556 0.5811 0.104 Uiso 1 1 calc R . . H12B H 0.7088 0.5081 0.5945 0.104 Uiso 1 1 calc R . . H12C H 0.7814 0.5272 0.6347 0.104 Uiso 1 1 calc R . . C13 C 0.6093(2) 0.57813(19) 0.71232(19) 0.0517(13) Uani 1 1 d . . . H13 H 0.6444 0.6050 0.7261 0.062 Uiso 1 1 calc R . . C14 C 0.5886(3) 0.5575(2) 0.7603(2) 0.0772(18) Uani 1 1 d . . . H14A H 0.5716 0.5841 0.7786 0.116 Uiso 1 1 calc R . . H14B H 0.6311 0.5421 0.7837 0.116 Uiso 1 1 calc R . . H14C H 0.5501 0.5333 0.7490 0.116 Uiso 1 1 calc R . . C15 C 0.5445(3) 0.6029(2) 0.6742(2) 0.0707(17) Uani 1 1 d . . . H15A H 0.5055 0.5791 0.6621 0.106 Uiso 1 1 calc R . . H15B H 0.5594 0.6157 0.6444 0.106 Uiso 1 1 calc R . . H15C H 0.5271 0.6297 0.6920 0.106 Uiso 1 1 calc R . . C16 C 0.5935(3) 0.48984(19) 0.64321(19) 0.0522(13) Uani 1 1 d . . . H16 H 0.6230 0.4623 0.6353 0.063 Uiso 1 1 calc R . . C17 C 0.5438(3) 0.4669(2) 0.6728(2) 0.0728(17) Uani 1 1 d . . . H17A H 0.5048 0.4897 0.6735 0.109 Uiso 1 1 calc R . . H17B H 0.5716 0.4595 0.7085 0.109 Uiso 1 1 calc R . . H17C H 0.5230 0.4368 0.6553 0.109 Uiso 1 1 calc R . . C18 C 0.5498(3) 0.5089(2) 0.5902(2) 0.0664(16) Uani 1 1 d . . . H18A H 0.5178 0.4831 0.5717 0.100 Uiso 1 1 calc R . . H18B H 0.5828 0.5189 0.5697 0.100 Uiso 1 1 calc R . . H18C H 0.5207 0.5369 0.5953 0.100 Uiso 1 1 calc R . . C19 C 0.8567(3) 0.39447(19) 0.7747(2) 0.0555(13) Uani 1 1 d . . . H19 H 0.8829 0.4120 0.8072 0.067 Uiso 1 1 calc R . . C20 C 0.8958(3) 0.4083(2) 0.7335(2) 0.0748(18) Uani 1 1 d . . . H20A H 0.9479 0.4029 0.7475 0.112 Uiso 1 1 calc R . . H20B H 0.8869 0.4427 0.7242 0.112 Uiso 1 1 calc R . . H20C H 0.8776 0.3881 0.7024 0.112 Uiso 1 1 calc R . . C21 C 0.8664(4) 0.3401(2) 0.7876(3) 0.099(2) Uani 1 1 d . . . H21A H 0.8481 0.3209 0.7557 0.148 Uiso 1 1 calc R . . H21B H 0.8394 0.3315 0.8128 0.148 Uiso 1 1 calc R . . H21C H 0.9178 0.3330 0.8025 0.148 Uiso 1 1 calc R . . C22 C 0.7085(3) 0.38679(19) 0.69838(18) 0.0573(14) Uani 1 1 d . . . H22 H 0.6595 0.4021 0.6905 0.069 Uiso 1 1 calc R . . C23 C 0.7363(3) 0.3979(2) 0.65066(19) 0.0666(16) Uani 1 1 d . . . H23A H 0.7771 0.3764 0.6507 0.100 Uiso 1 1 calc R . . H23B H 0.7521 0.4320 0.6520 0.100 Uiso 1 1 calc R . . H23C H 0.6973 0.3925 0.6188 0.100 Uiso 1 1 calc R . . C24 C 0.6950(5) 0.3326(2) 0.7017(3) 0.105(3) Uani 1 1 d . . . H24A H 0.6643 0.3211 0.6683 0.157 Uiso 1 1 calc R . . H24B H 0.6707 0.3265 0.7292 0.157 Uiso 1 1 calc R . . H24C H 0.7413 0.3151 0.7099 0.157 Uiso 1 1 calc R . . C25 C 0.7279(3) 0.3898(2) 0.80995(19) 0.0577(14) Uani 1 1 d . . . H25 H 0.7304 0.3537 0.8058 0.069 Uiso 1 1 calc R . . C26 C 0.7723(3) 0.4024(2) 0.86407(19) 0.0701(17) Uani 1 1 d . . . H26A H 0.7690 0.4374 0.8700 0.105 Uiso 1 1 calc R . . H26B H 0.8230 0.3935 0.8678 0.105 Uiso 1 1 calc R . . H26C H 0.7540 0.3843 0.8896 0.105 Uiso 1 1 calc R . . C27 C 0.6479(3) 0.4033(3) 0.8027(3) 0.084(2) Uani 1 1 d . . . H27A H 0.6281 0.3839 0.8265 0.126 Uiso 1 1 calc R . . H27B H 0.6205 0.3966 0.7667 0.126 Uiso 1 1 calc R . . H27C H 0.6441 0.4380 0.8102 0.126 Uiso 1 1 calc R . . Rh2 Rh 0.249674(15) 0.491978(11) 0.741916(11) 0.02608(10) Uani 1 1 d . A . P11 P 0.17649(5) 0.46652(4) 0.66037(4) 0.0242(2) Uani 1 1 d . . . P12 P 0.31564(5) 0.46615(4) 0.82490(4) 0.0254(2) Uani 1 1 d . . . P13 P 0.25919(6) 0.57967(4) 0.73726(5) 0.0401(3) Uani 1 1 d . . . C101 C 0.2228(2) 0.41550(16) 0.63651(15) 0.0369(10) Uani 1 1 d . . . H101 H 0.2279 0.3894 0.6634 0.044 Uiso 1 1 calc R . . C102 C 0.1803(3) 0.39179(17) 0.58553(16) 0.0497(12) Uani 1 1 d . . . H10A H 0.1781 0.4142 0.5565 0.075 Uiso 1 1 calc R . . H10B H 0.1311 0.3844 0.5875 0.075 Uiso 1 1 calc R . . H10C H 0.2044 0.3616 0.5799 0.075 Uiso 1 1 calc R . . C103 C 0.3006(3) 0.4272(2) 0.63494(19) 0.0580(14) Uani 1 1 d . . . H10D H 0.3251 0.3971 0.6296 0.087 Uiso 1 1 calc R . . H10E H 0.3269 0.4422 0.6680 0.087 Uiso 1 1 calc R . . H10F H 0.2994 0.4499 0.6063 0.087 Uiso 1 1 calc R . . C104 C 0.1390(2) 0.50867(15) 0.60441(15) 0.0320(9) Uani 1 1 d . . . H104 H 0.1296 0.5401 0.6204 0.038 Uiso 1 1 calc R . . C105 C 0.1943(3) 0.52071(19) 0.57376(18) 0.0519(13) Uani 1 1 d . . . H10G H 0.1946 0.4945 0.5488 0.078 Uiso 1 1 calc R . . H10H H 0.2425 0.5238 0.5979 0.078 Uiso 1 1 calc R . . H10I H 0.1809 0.5515 0.5549 0.078 Uiso 1 1 calc R . . C106 C 0.0667(2) 0.49451(16) 0.56556(16) 0.0386(10) Uani 1 1 d . . . H10J H 0.0526 0.5198 0.5387 0.058 Uiso 1 1 calc R . . H10K H 0.0291 0.4914 0.5841 0.058 Uiso 1 1 calc R . . H10L H 0.0723 0.4633 0.5491 0.058 Uiso 1 1 calc R . . C107 C 0.0937(2) 0.43724(14) 0.66958(14) 0.0303(9) Uani 1 1 d . . . H107 H 0.0636 0.4273 0.6343 0.036 Uiso 1 1 calc R . . C108 C 0.0496(2) 0.47402(17) 0.69096(18) 0.0428(11) Uani 1 1 d . . . H10M H 0.0041 0.4589 0.6931 0.064 Uiso 1 1 calc R . . H10N H 0.0390 0.5024 0.6678 0.064 Uiso 1 1 calc R . . H10O H 0.0772 0.4844 0.7258 0.064 Uiso 1 1 calc R . . C109 C 0.1072(2) 0.39143(16) 0.70329(17) 0.0424(11) Uani 1 1 d . . . H10P H 0.1357 0.3999 0.7386 0.064 Uiso 1 1 calc R . . H10Q H 0.1338 0.3676 0.6882 0.064 Uiso 1 1 calc R . . H10R H 0.0608 0.3774 0.7048 0.064 Uiso 1 1 calc R . . C110 C 0.3913(2) 0.42601(15) 0.81967(15) 0.0345(10) Uani 1 1 d . . . H110 H 0.4159 0.4146 0.8557 0.041 Uiso 1 1 calc R . . C111 C 0.3678(3) 0.38061(17) 0.78627(18) 0.0502(12) Uani 1 1 d . . . H11D H 0.3478 0.3903 0.7499 0.075 Uiso 1 1 calc R . . H11E H 0.3310 0.3631 0.7985 0.075 Uiso 1 1 calc R . . H11F H 0.4098 0.3594 0.7891 0.075 Uiso 1 1 calc R . . C112 C 0.4469(2) 0.45445(19) 0.80020(18) 0.0485(12) Uani 1 1 d . . . H11G H 0.4883 0.4334 0.8006 0.073 Uiso 1 1 calc R . . H11H H 0.4633 0.4827 0.8229 0.073 Uiso 1 1 calc R . . H11I H 0.4250 0.4657 0.7645 0.073 Uiso 1 1 calc R . . C113 C 0.2553(2) 0.42520(15) 0.84959(15) 0.0343(10) Uani 1 1 d . . . H113 H 0.2442 0.3975 0.8243 0.041 Uiso 1 1 calc R . . C114 C 0.1818(2) 0.4482(2) 0.8475(2) 0.0546(13) Uani 1 1 d . . . H11J H 0.1484 0.4229 0.8529 0.082 Uiso 1 1 calc R . . H11K H 0.1621 0.4635 0.8135 0.082 Uiso 1 1 calc R . . H11L H 0.1879 0.4729 0.8749 0.082 Uiso 1 1 calc R . . C115 C 0.2877(3) 0.40142(18) 0.90308(16) 0.0502(13) Uani 1 1 d . . . H11M H 0.2933 0.4261 0.9305 0.075 Uiso 1 1 calc R . . H11N H 0.3352 0.3875 0.9041 0.075 Uiso 1 1 calc R . . H11O H 0.2555 0.3755 0.9087 0.075 Uiso 1 1 calc R . . C116 C 0.3604(2) 0.50884(15) 0.87803(15) 0.0344(9) Uani 1 1 d . . . H116 H 0.3830 0.5346 0.8610 0.041 Uiso 1 1 calc R . . C117 C 0.3052(3) 0.53522(18) 0.90000(19) 0.0521(13) Uani 1 1 d . . . H11P H 0.2886 0.5134 0.9235 0.078 Uiso 1 1 calc R . . H11Q H 0.2639 0.5451 0.8714 0.078 Uiso 1 1 calc R . . H11R H 0.3277 0.5641 0.9193 0.078 Uiso 1 1 calc R . . C118 C 0.4222(2) 0.48819(18) 0.92224(17) 0.0458(11) Uani 1 1 d . . . H11S H 0.4418 0.5141 0.9474 0.069 Uiso 1 1 calc R . . H11T H 0.4605 0.4756 0.9077 0.069 Uiso 1 1 calc R . . H11U H 0.4037 0.4617 0.9397 0.069 Uiso 1 1 calc R . . C119 C 0.2639(7) 0.6041(4) 0.6776(6) 0.050(2) Uani 0.523(8) 1 d PDU A 1 H119 H 0.2232 0.5882 0.6512 0.060 Uiso 0.523(8) 1 calc PR A 1 C120 C 0.3328(7) 0.5879(5) 0.6624(5) 0.063(2) Uani 0.523(8) 1 d PDU A 1 H12D H 0.3255 0.5922 0.6248 0.095 Uiso 0.523(8) 1 calc PR A 1 H12E H 0.3426 0.5535 0.6714 0.095 Uiso 0.523(8) 1 calc PR A 1 H12F H 0.3740 0.6077 0.6813 0.095 Uiso 0.523(8) 1 calc PR A 1 C121 C 0.2544(9) 0.6586(4) 0.6658(5) 0.081(3) Uani 0.523(8) 1 d PDU A 1 H12G H 0.2974 0.6761 0.6858 0.122 Uiso 0.523(8) 1 calc PR A 1 H12H H 0.2117 0.6704 0.6757 0.122 Uiso 0.523(8) 1 calc PR A 1 H12I H 0.2480 0.6640 0.6285 0.122 Uiso 0.523(8) 1 calc PR A 1 C419 C 0.2886(8) 0.5943(4) 0.6715(7) 0.050(2) Uani 0.477(8) 1 d PDU A 2 H419 H 0.2458 0.5861 0.6419 0.060 Uiso 0.477(8) 1 calc PR A 2 C420 C 0.3506(7) 0.5611(6) 0.6657(6) 0.063(2) Uani 0.477(8) 1 d PDU A 2 H42A H 0.3562 0.5641 0.6303 0.095 Uiso 0.477(8) 1 calc PR A 2 H42B H 0.3393 0.5272 0.6721 0.095 Uiso 0.477(8) 1 calc PR A 2 H42C H 0.3956 0.5708 0.6909 0.095 Uiso 0.477(8) 1 calc PR A 2 C421 C 0.3079(9) 0.6464(4) 0.6632(6) 0.081(3) Uani 0.477(8) 1 d PDU A 2 H42D H 0.3586 0.6523 0.6818 0.122 Uiso 0.477(8) 1 calc PR A 2 H42E H 0.2767 0.6684 0.6765 0.122 Uiso 0.477(8) 1 calc PR A 2 H42F H 0.3008 0.6523 0.6259 0.122 Uiso 0.477(8) 1 calc PR A 2 C122 C 0.3368(11) 0.6073(7) 0.7877(15) 0.042(2) Uani 0.54(3) 1 d PDU A 1 H122 H 0.3312 0.5948 0.8217 0.050 Uiso 0.54(3) 1 calc PR A 1 C123 C 0.4094(10) 0.5874(7) 0.7842(9) 0.045(2) Uani 0.54(3) 1 d PDU A 1 H12J H 0.4288 0.6082 0.7613 0.067 Uiso 0.54(3) 1 calc PR A 1 H12K H 0.4029 0.5542 0.7701 0.067 Uiso 0.54(3) 1 calc PR A 1 H12L H 0.4433 0.5868 0.8191 0.067 Uiso 0.54(3) 1 calc PR A 1 C124 C 0.3414(13) 0.6622(6) 0.7944(8) 0.067(3) Uani 0.54(3) 1 d PDU A 1 H12M H 0.3791 0.6703 0.8262 0.101 Uiso 0.54(3) 1 calc PR A 1 H12N H 0.2947 0.6748 0.7972 0.101 Uiso 0.54(3) 1 calc PR A 1 H12O H 0.3534 0.6770 0.7643 0.101 Uiso 0.54(3) 1 calc PR A 1 C422 C 0.3233(12) 0.6098(8) 0.7905(18) 0.042(2) Uani 0.46(3) 1 d PDU A 2 H422 H 0.3159 0.5941 0.8226 0.050 Uiso 0.46(3) 1 calc PR A 2 C423 C 0.4021(12) 0.5994(9) 0.7928(10) 0.045(2) Uani 0.46(3) 1 d PDU A 2 H42G H 0.4163 0.6190 0.7663 0.067 Uiso 0.46(3) 1 calc PR A 2 H42H H 0.4079 0.5647 0.7861 0.067 Uiso 0.46(3) 1 calc PR A 2 H42I H 0.4328 0.6079 0.8274 0.067 Uiso 0.46(3) 1 calc PR A 2 C424 C 0.3162(15) 0.6640(8) 0.7992(11) 0.067(3) Uani 0.46(3) 1 d PDU A 2 H42J H 0.3546 0.6744 0.8296 0.101 Uiso 0.46(3) 1 calc PR A 2 H42K H 0.2689 0.6707 0.8052 0.101 Uiso 0.46(3) 1 calc PR A 2 H42L H 0.3205 0.6819 0.7683 0.101 Uiso 0.46(3) 1 calc PR A 2 C125 C 0.1805(4) 0.6165(3) 0.7478(3) 0.0568(17) Uani 0.697(6) 1 d PDU A 1 H125 H 0.1933 0.6518 0.7474 0.068 Uiso 0.697(6) 1 calc PR A 1 C126 C 0.1123(4) 0.6078(3) 0.7033(4) 0.076(2) Uani 0.697(6) 1 d PDU A 1 H12P H 0.0993 0.5732 0.7022 0.114 Uiso 0.697(6) 1 calc PR A 1 H12Q H 0.1217 0.6171 0.6702 0.114 Uiso 0.697(6) 1 calc PR A 1 H12R H 0.0725 0.6275 0.7090 0.114 Uiso 0.697(6) 1 calc PR A 1 C127 C 0.1665(5) 0.6055(4) 0.8006(4) 0.079(2) Uani 0.697(6) 1 d PDU A 1 H12S H 0.1259 0.6253 0.8048 0.119 Uiso 0.697(6) 1 calc PR A 1 H12T H 0.2099 0.6131 0.8286 0.119 Uiso 0.697(6) 1 calc PR A 1 H12U H 0.1547 0.5708 0.8023 0.119 Uiso 0.697(6) 1 calc PR A 1 C425 C 0.1690(10) 0.6039(6) 0.7192(8) 0.0568(17) Uani 0.303(6) 1 d PDU A 2 H425 H 0.1397 0.5793 0.6948 0.068 Uiso 0.303(6) 1 calc PR A 2 C426 C 0.1522(10) 0.6517(6) 0.6913(8) 0.076(2) Uani 0.303(6) 1 d PDU A 2 H42M H 0.1028 0.6510 0.6685 0.114 Uiso 0.303(6) 1 calc PR A 2 H42N H 0.1864 0.6574 0.6704 0.114 Uiso 0.303(6) 1 calc PR A 2 H42O H 0.1565 0.6780 0.7169 0.114 Uiso 0.303(6) 1 calc PR A 2 C427 C 0.1432(13) 0.6000(9) 0.7689(9) 0.079(2) Uani 0.303(6) 1 d PDU A 2 H42P H 0.1713 0.6225 0.7953 0.119 Uiso 0.303(6) 1 calc PR A 2 H42Q H 0.1500 0.5666 0.7822 0.119 Uiso 0.303(6) 1 calc PR A 2 H42R H 0.0918 0.6086 0.7609 0.119 Uiso 0.303(6) 1 calc PR A 2 B1 B 0.2686(2) 0.74957(16) 0.01648(16) 0.0251(9) Uani 1 1 d . . . C201 C 0.28322(19) 0.75860(13) -0.04103(14) 0.0236(8) Uani 1 1 d . . . C202 C 0.2275(2) 0.76190(13) -0.08667(14) 0.0274(9) Uani 1 1 d . . . H202 H 0.1789 0.7611 -0.0846 0.033 Uiso 1 1 calc R . . C203 C 0.2407(2) 0.76635(14) -0.13519(15) 0.0304(9) Uani 1 1 d . B . C204 C 0.3107(2) 0.76812(14) -0.14042(15) 0.0321(9) Uani 1 1 d . . . H204 H 0.3198 0.7717 -0.1736 0.039 Uiso 1 1 calc R . . C205 C 0.3670(2) 0.76438(14) -0.09521(15) 0.0308(9) Uani 1 1 d . C . C206 C 0.3534(2) 0.75918(13) -0.04720(14) 0.0272(9) Uani 1 1 d . . . H206 H 0.3932 0.7559 -0.0172 0.033 Uiso 1 1 calc R . . C207 C 0.1779(3) 0.76913(18) -0.18252(16) 0.0425(11) Uani 1 1 d . . . F201 F 0.1306(3) 0.8034(2) -0.17956(18) 0.0730(15) Uani 0.801(11) 1 d PDU B 1 F202 F 0.1402(4) 0.72821(19) -0.1897(2) 0.0830(18) Uani 0.801(11) 1 d PDU B 1 F203 F 0.1956(2) 0.7787(3) -0.22606(13) 0.0821(18) Uani 0.801(11) 1 d PDU B 1 F401 F 0.1902(11) 0.7465(11) -0.2225(7) 0.0730(15) Uani 0.199(11) 1 d PDU B 2 F402 F 0.1524(15) 0.8100(8) -0.1921(11) 0.0830(18) Uani 0.199(11) 1 d PDU B 2 F403 F 0.1153(12) 0.7450(11) -0.1801(7) 0.0821(18) Uani 0.199(11) 1 d PDU B 2 C208 C 0.4435(3) 0.76480(19) -0.0983(2) 0.0482(12) Uani 1 1 d . . . F204 F 0.4483(4) 0.7605(4) -0.1473(3) 0.0756(19) Uani 0.617(13) 1 d PDU C 1 F205 F 0.4738(3) 0.8087(3) -0.0836(5) 0.086(2) Uani 0.617(13) 1 d PDU C 1 F206 F 0.4853(4) 0.7330(4) -0.0712(4) 0.075(2) Uani 0.617(13) 1 d PDU C 1 F404 F 0.4909(7) 0.7866(7) -0.0591(5) 0.0756(19) Uani 0.383(13) 1 d PDU C 2 F405 F 0.4699(7) 0.7169(5) -0.0914(7) 0.086(2) Uani 0.383(13) 1 d PDU C 2 F406 F 0.4572(7) 0.7797(6) -0.1404(6) 0.075(2) Uani 0.383(13) 1 d PDU C 2 C209 C 0.26994(19) 0.69045(14) 0.02099(13) 0.0230(8) Uani 1 1 d . . . C210 C 0.20909(19) 0.66221(14) -0.00234(13) 0.0247(8) Uani 1 1 d . . . H210 H 0.1643 0.6782 -0.0167 0.030 Uiso 1 1 calc R . . C211 C 0.2116(2) 0.61193(15) -0.00535(14) 0.0289(9) Uani 1 1 d . D . C212 C 0.2758(2) 0.58700(14) 0.01530(14) 0.0290(9) Uani 1 1 d . . . H212 H 0.2776 0.5524 0.0139 0.035 Uiso 1 1 calc R . . C213 C 0.3369(2) 0.61372(15) 0.03789(15) 0.0309(9) Uani 1 1 d . E . C214 C 0.3341(2) 0.66453(14) 0.04091(14) 0.0272(9) Uani 1 1 d . . . H214 H 0.3771 0.6819 0.0570 0.033 Uiso 1 1 calc R . . C215 C 0.1460(2) 0.58290(17) -0.03070(18) 0.0411(11) Uani 1 1 d . . . F207 F 0.1528(2) 0.5544(2) -0.0681(2) 0.0832(19) Uani 0.785(5) 1 d PDU D 1 F208 F 0.1247(2) 0.55440(19) 0.00390(19) 0.0845(16) Uani 0.785(5) 1 d PDU D 1 F209 F 0.08655(19) 0.60980(14) -0.05129(18) 0.0542(11) Uani 0.785(5) 1 d PDU D 1 F407 F 0.0934(10) 0.5985(8) -0.0247(9) 0.0832(19) Uani 0.215(5) 1 d PDU D 2 F408 F 0.1403(9) 0.5856(8) -0.0852(7) 0.0845(16) Uani 0.215(5) 1 d PDU D 2 F409 F 0.1570(7) 0.5363(5) -0.0257(7) 0.0542(11) Uani 0.215(5) 1 d PDU D 2 C216 C 0.4079(2) 0.58818(17) 0.05813(19) 0.0427(11) Uani 1 1 d . . . F210 F 0.4441(3) 0.5851(3) 0.02368(17) 0.0843(18) Uani 0.823(8) 1 d PDU E 1 F211 F 0.4509(2) 0.60996(16) 0.09928(18) 0.0616(12) Uani 0.823(8) 1 d PDU E 1 F212 F 0.4000(2) 0.54349(14) 0.0758(3) 0.088(2) Uani 0.823(8) 1 d PDU E 1 F410 F 0.4346(14) 0.5900(13) 0.1039(9) 0.0843(18) Uani 0.177(8) 1 d PDU E 2 F411 F 0.4069(10) 0.5445(7) 0.0378(10) 0.0616(12) Uani 0.177(8) 1 d PDU E 2 F412 F 0.4599(13) 0.6070(8) 0.0368(13) 0.088(2) Uani 0.177(8) 1 d PDU E 2 C217 C 0.19264(19) 0.77469(14) 0.02045(13) 0.0258(8) Uani 1 1 d . . . C218 C 0.1704(2) 0.81955(14) -0.00261(14) 0.0300(9) Uani 1 1 d . F . H218 H 0.1973 0.8339 -0.0240 0.036 Uiso 1 1 calc R . . C219 C 0.1107(2) 0.84417(16) 0.00431(16) 0.0373(10) Uani 1 1 d . . . C220 C 0.0695(2) 0.82469(16) 0.03498(16) 0.0371(10) Uani 1 1 d . F . H220 H 0.0281 0.8413 0.0394 0.045 Uiso 1 1 calc R . . C221 C 0.0904(2) 0.78029(16) 0.05907(15) 0.0323(9) Uani 1 1 d . . . C222 C 0.1508(2) 0.75584(15) 0.05177(14) 0.0281(9) Uani 1 1 d . F . H222 H 0.1640 0.7254 0.0686 0.034 Uiso 1 1 calc R . . C223 C 0.0944(5) 0.8943(4) -0.0207(4) 0.044(2) Uani 0.66(2) 1 d PD F 1 F213 F 0.0630(7) 0.8897(5) -0.0715(4) 0.078(3) Uani 0.66(2) 1 d PDU F 1 F214 F 0.1535(5) 0.9221(6) -0.0174(6) 0.068(2) Uani 0.66(2) 1 d PDU F 1 F215 F 0.0516(6) 0.9205(3) -0.0002(4) 0.073(3) Uani 0.66(2) 1 d PDU F 1 C523 C 0.0817(10) 0.8870(8) -0.0288(8) 0.044(2) Uani 0.34(2) 1 d PD F 2 F413 F 0.1299(13) 0.9232(10) -0.0138(10) 0.074(5) Uani 0.34(2) 1 d PDU F 2 F414 F 0.0754(10) 0.8799(8) -0.0796(7) 0.053(4) Uani 0.34(2) 1 d PDU F 2 F415 F 0.0186(11) 0.9035(8) -0.0248(10) 0.086(6) Uani 0.34(2) 1 d PDU F 2 C224 C 0.0497(3) 0.7596(2) 0.09440(19) 0.0478(12) Uani 1 1 d . F . F216 F 0.04778(17) 0.71085(12) 0.09366(12) 0.0645(8) Uani 1 1 d . . . F217 F -0.01918(16) 0.77360(14) 0.08239(14) 0.0866(12) Uani 1 1 d . . . F218 F 0.07874(18) 0.77111(13) 0.14398(11) 0.0733(9) Uani 1 1 d . . . C225 C 0.32913(19) 0.77708(14) 0.06302(14) 0.0255(8) Uani 1 1 d . . . C226 C 0.3588(2) 0.82172(15) 0.05459(15) 0.0298(9) Uani 1 1 d . . . H226 H 0.3468 0.8349 0.0204 0.036 Uiso 1 1 calc R . . C227 C 0.4055(2) 0.84759(15) 0.09471(16) 0.0346(10) Uani 1 1 d . G . C228 C 0.4241(2) 0.82981(17) 0.14483(16) 0.0412(11) Uani 1 1 d . . . H228 H 0.4561 0.8474 0.1722 0.049 Uiso 1 1 calc R . . C229 C 0.3951(2) 0.78588(17) 0.15436(15) 0.0389(10) Uani 1 1 d . H . C230 C 0.3486(2) 0.76013(15) 0.11425(14) 0.0315(9) Uani 1 1 d . . . H230 H 0.3293 0.7300 0.1220 0.038 Uiso 1 1 calc R . . C231 C 0.4363(3) 0.8943(2) 0.0831(2) 0.0522(13) Uani 1 1 d . . . F219 F 0.4500(5) 0.9264(2) 0.12264(18) 0.0822(17) Uani 0.729(8) 1 d PDU G 1 F220 F 0.4954(4) 0.8897(2) 0.0691(4) 0.104(2) Uani 0.729(8) 1 d PDU G 1 F221 F 0.3907(4) 0.9206(2) 0.0449(2) 0.0911(19) Uani 0.729(8) 1 d PDU G 1 F419 F 0.4587(12) 0.8933(5) 0.0386(6) 0.0822(17) Uani 0.271(8) 1 d PDU G 2 F420 F 0.3903(11) 0.9287(7) 0.0690(10) 0.104(2) Uani 0.271(8) 1 d PDU G 2 F421 F 0.4924(12) 0.9078(6) 0.1182(6) 0.0911(19) Uani 0.271(8) 1 d PDU G 2 C232 C 0.4124(3) 0.7668(2) 0.20861(19) 0.0619(15) Uani 1 1 d . . . F222 F 0.3650(4) 0.7801(4) 0.2335(2) 0.113(2) Uani 0.806(11) 1 d PDU H 1 F223 F 0.4161(5) 0.71920(19) 0.21210(19) 0.103(2) Uani 0.806(11) 1 d PDU H 1 F224 F 0.4764(3) 0.7824(3) 0.23859(19) 0.0915(18) Uani 0.806(11) 1 d PDU H 1 F422 F 0.4540(18) 0.7266(13) 0.2115(10) 0.113(2) Uani 0.194(11) 1 d PDU H 2 F423 F 0.442(2) 0.7958(9) 0.2438(9) 0.103(2) Uani 0.194(11) 1 d PDU H 2 F424 F 0.3551(13) 0.7470(12) 0.2209(8) 0.0915(18) Uani 0.194(11) 1 d PDU H 2 B2 B 0.7436(2) 0.74573(16) 0.98637(16) 0.0234(9) Uani 1 1 d . . . C301 C 0.73965(19) 0.80500(14) 0.97855(13) 0.0240(8) Uani 1 1 d . . . C302 C 0.67510(19) 0.82974(14) 0.95642(14) 0.0256(8) Uani 1 1 d . . . H302 H 0.6320 0.8115 0.9431 0.031 Uiso 1 1 calc R . . C303 C 0.6722(2) 0.88060(15) 0.95339(14) 0.0288(9) Uani 1 1 d . . . C304 C 0.7331(2) 0.90857(14) 0.97277(14) 0.0291(9) Uani 1 1 d . . . H304 H 0.7309 0.9431 0.9704 0.035 Uiso 1 1 calc R . . C305 C 0.7975(2) 0.88488(14) 0.99581(14) 0.0277(9) Uani 1 1 d . . . C306 C 0.8003(2) 0.83431(14) 0.99864(14) 0.0260(8) Uani 1 1 d . . . H306 H 0.8452 0.8191 1.0148 0.031 Uiso 1 1 calc R . . C307 C 0.6006(2) 0.90456(16) 0.92953(18) 0.0404(11) Uani 1 1 d . . . F301 F 0.55669(15) 0.90260(12) 0.95998(12) 0.0672(9) Uani 1 1 d . . . F302 F 0.56545(14) 0.88373(11) 0.88491(11) 0.0624(8) Uani 1 1 d . . . F303 F 0.60743(16) 0.95134(11) 0.91904(16) 0.0850(11) Uani 1 1 d . . . C308 C 0.8643(2) 0.91475(17) 1.01518(18) 0.0415(11) Uani 1 1 d . . . F304 F 0.85200(17) 0.95722(11) 1.03490(18) 0.0969(13) Uani 1 1 d . . . F305 F 0.89433(18) 0.92577(16) 0.97729(13) 0.1049(15) Uani 1 1 d . . . F306 F 0.91550(13) 0.89315(10) 1.05148(11) 0.0532(7) Uani 1 1 d . . . C309 C 0.7323(2) 0.73775(13) 1.04507(14) 0.0246(8) Uani 1 1 d . . . C310 C 0.7894(2) 0.73187(13) 1.08986(14) 0.0263(8) Uani 1 1 d . . . H310 H 0.8376 0.7319 1.0867 0.032 Uiso 1 1 calc R . . C311 C 0.7783(2) 0.72598(14) 1.13882(14) 0.0306(9) Uani 1 1 d . . . C312 C 0.7090(2) 0.72707(15) 1.14546(16) 0.0351(10) Uani 1 1 d . . . H312 H 0.7011 0.7230 1.1789 0.042 Uiso 1 1 calc R . . C313 C 0.6513(2) 0.73425(15) 1.10149(16) 0.0331(9) Uani 1 1 d . I . C314 C 0.6628(2) 0.73928(14) 1.05280(15) 0.0290(9) Uani 1 1 d . . . H314 H 0.6224 0.7439 1.0236 0.035 Uiso 1 1 calc R . . C315 C 0.8420(3) 0.71691(17) 1.18436(16) 0.0413(11) Uani 1 1 d . . . F307 F 0.82677(18) 0.71762(15) 1.22962(10) 0.0880(12) Uani 1 1 d . . . F308 F 0.87268(17) 0.67394(11) 1.18162(11) 0.0706(9) Uani 1 1 d . . . F309 F 0.89419(18) 0.74933(12) 1.18776(12) 0.0769(10) Uani 1 1 d . . . C316 C 0.5760(3) 0.7362(2) 1.1074(2) 0.0503(13) Uani 1 1 d . . . F310 F 0.5744(3) 0.7484(3) 1.1553(2) 0.0948(19) Uani 0.738(8) 1 d PDU I 1 F311 F 0.5461(3) 0.6916(2) 1.1010(4) 0.099(2) Uani 0.738(8) 1 d PDU I 1 F312 F 0.5326(3) 0.7646(3) 1.0751(2) 0.084(2) Uani 0.738(8) 1 d PDU I 1 F510 F 0.5256(8) 0.7169(10) 1.0675(7) 0.0948(19) Uani 0.262(8) 1 d PDU I 2 F511 F 0.5546(9) 0.7837(7) 1.1010(10) 0.099(2) Uani 0.262(8) 1 d PDU I 2 F512 F 0.5621(9) 0.7215(9) 1.1468(8) 0.084(2) Uani 0.262(8) 1 d PDU I 2 C317 C 0.68250(19) 0.71622(14) 0.94255(14) 0.0247(8) Uani 1 1 d . . . C318 C 0.6600(2) 0.73100(15) 0.89026(14) 0.0295(9) Uani 1 1 d . . . H318 H 0.6783 0.7607 0.8805 0.035 Uiso 1 1 calc R . . C319 C 0.6120(2) 0.70388(15) 0.85232(15) 0.0322(9) Uani 1 1 d . . . C320 C 0.5849(2) 0.66048(16) 0.86432(15) 0.0356(10) Uani 1 1 d . J . H320 H 0.5517 0.6422 0.8383 0.043 Uiso 1 1 calc R . . C321 C 0.6068(2) 0.64393(15) 0.91506(15) 0.0334(9) Uani 1 1 d . . . C322 C 0.6545(2) 0.67167(15) 0.95340(15) 0.0314(9) Uani 1 1 d . J . H322 H 0.6683 0.6597 0.9881 0.038 Uiso 1 1 calc R . . C323 C 0.5904(3) 0.7217(2) 0.79732(17) 0.0515(13) Uani 1 1 d . . . F313 F 0.6403(2) 0.71663(18) 0.77354(13) 0.1149(16) Uani 1 1 d . . . F314 F 0.5737(2) 0.76879(13) 0.79394(11) 0.0814(10) Uani 1 1 d . . . F315 F 0.5313(2) 0.70039(14) 0.76859(12) 0.1044(14) Uani 1 1 d . . . C324 C 0.5714(7) 0.5995(6) 0.9264(4) 0.0490(19) Uani 0.529(17) 1 d PD J 1 F316 F 0.5739(9) 0.5643(10) 0.8920(6) 0.065(4) Uani 0.529(17) 1 d PDU J 1 F317 F 0.5019(6) 0.6044(4) 0.9252(5) 0.081(3) Uani 0.529(17) 1 d PDU J 1 F318 F 0.6043(9) 0.5811(5) 0.9731(4) 0.098(4) Uani 0.529(17) 1 d PDU J 1 C624 C 0.5855(7) 0.5941(7) 0.9320(6) 0.0490(19) Uani 0.471(17) 1 d PD J 2 F516 F 0.5348(9) 0.5997(3) 0.9573(8) 0.088(4) Uani 0.471(17) 1 d PDU J 2 F517 F 0.6385(6) 0.5688(4) 0.9640(4) 0.058(3) Uani 0.471(17) 1 d PDU J 2 F518 F 0.5562(11) 0.5647(12) 0.8916(6) 0.074(5) Uani 0.471(17) 1 d PDU J 2 C325 C 0.8203(2) 0.72282(14) 0.98133(13) 0.0258(8) Uani 1 1 d . . . C326 C 0.8606(2) 0.74257(14) 0.94959(14) 0.0278(9) Uani 1 1 d . . . H326 H 0.8439 0.7716 0.9307 0.033 Uiso 1 1 calc R . . C327 C 0.9245(2) 0.72112(16) 0.94470(15) 0.0328(9) Uani 1 1 d . . . C328 C 0.9512(2) 0.67919(16) 0.97229(16) 0.0381(10) Uani 1 1 d . . . H328 H 0.9954 0.6650 0.9700 0.046 Uiso 1 1 calc R . . C329 C 0.9115(2) 0.65873(15) 1.00321(16) 0.0363(10) Uani 1 1 d . . . C330 C 0.8471(2) 0.67950(14) 1.00660(14) 0.0299(9) Uani 1 1 d . . . H330 H 0.8201 0.6636 1.0269 0.036 Uiso 1 1 calc R . . C331 C 0.9636(2) 0.74356(19) 0.90923(18) 0.0437(12) Uani 1 1 d . . . F319 F 1.03150(15) 0.72823(14) 0.91793(13) 0.0840(11) Uani 1 1 d . . . F320 F 0.93172(17) 0.73521(11) 0.85937(10) 0.0624(8) Uani 1 1 d . . . F321 F 0.96710(17) 0.79239(11) 0.91339(12) 0.0646(8) Uani 1 1 d . . . C332 C 0.9381(3) 0.61425(19) 1.0358(2) 0.0536(13) Uani 1 1 d . . . F322 F 0.94116(19) 0.62141(12) 1.08573(11) 0.0742(10) Uani 1 1 d . . . F323 F 0.8930(2) 0.57637(12) 1.02255(15) 0.0914(11) Uani 1 1 d . . . F324 F 1.0020(2) 0.59969(14) 1.03413(16) 0.1087(16) 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 0.03177(19) 0.0470(2) 0.03470(19) -0.00468(15) 0.01105(15) -0.00137(16) P1 0.0320(6) 0.0442(7) 0.0380(6) 0.0000(5) 0.0069(5) 0.0005(5) P2 0.0325(6) 0.0462(7) 0.0391(6) -0.0102(5) 0.0060(5) -0.0013(5) P3 0.0537(7) 0.0450(7) 0.0338(6) -0.0017(5) 0.0238(5) -0.0060(6) C1 0.040(3) 0.042(3) 0.053(3) 0.008(2) 0.005(2) 0.000(2) C2 0.042(3) 0.059(4) 0.072(4) 0.012(3) 0.002(3) -0.010(3) C3 0.078(4) 0.075(4) 0.055(3) 0.021(3) 0.031(3) 0.002(3) C4 0.040(3) 0.044(3) 0.047(3) 0.009(2) 0.007(2) 0.000(2) C5 0.051(3) 0.063(4) 0.076(4) 0.023(3) 0.020(3) 0.017(3) C6 0.045(3) 0.051(3) 0.053(3) 0.007(2) -0.006(2) -0.006(2) C7 0.038(3) 0.068(4) 0.043(3) -0.018(2) 0.004(2) 0.001(2) C8 0.057(3) 0.091(4) 0.057(3) -0.014(3) 0.025(3) -0.007(3) C9 0.052(3) 0.068(4) 0.071(4) -0.023(3) 0.006(3) 0.017(3) C10 0.038(3) 0.067(4) 0.045(3) 0.007(2) 0.004(2) 0.004(2) C11 0.058(3) 0.068(4) 0.070(4) 0.016(3) 0.006(3) -0.008(3) C12 0.060(3) 0.100(5) 0.054(3) 0.005(3) 0.027(3) 0.011(3) C13 0.037(3) 0.058(3) 0.056(3) -0.023(2) 0.006(2) 0.000(2) C14 0.080(4) 0.089(5) 0.070(4) -0.032(3) 0.032(3) -0.008(4) C15 0.041(3) 0.078(4) 0.084(4) -0.028(3) 0.000(3) 0.017(3) C16 0.045(3) 0.054(3) 0.052(3) -0.016(2) 0.002(2) -0.001(2) C17 0.054(3) 0.077(4) 0.085(4) -0.027(3) 0.014(3) -0.025(3) C18 0.051(3) 0.065(4) 0.064(3) -0.026(3) -0.017(3) 0.004(3) C19 0.069(3) 0.053(3) 0.051(3) 0.001(2) 0.028(3) 0.004(3) C20 0.065(4) 0.101(5) 0.071(4) 0.003(3) 0.043(3) 0.013(3) C21 0.107(6) 0.062(4) 0.128(6) 0.000(4) 0.034(5) 0.024(4) C22 0.077(4) 0.055(3) 0.038(3) -0.008(2) 0.013(3) -0.013(3) C23 0.090(4) 0.080(4) 0.036(3) -0.008(3) 0.027(3) 0.009(3) C24 0.164(7) 0.075(5) 0.064(4) -0.014(3) 0.011(4) -0.045(5) C25 0.072(4) 0.063(4) 0.046(3) -0.001(2) 0.030(3) -0.019(3) C26 0.093(4) 0.083(4) 0.044(3) -0.005(3) 0.035(3) -0.027(3) C27 0.073(4) 0.111(5) 0.089(5) 0.003(4) 0.059(4) -0.016(4) Rh2 0.02393(17) 0.02380(18) 0.02682(17) 0.00295(12) 0.00039(12) -0.00240(13) P11 0.0234(5) 0.0232(5) 0.0238(5) 0.0034(4) 0.0024(4) -0.0019(4) P12 0.0242(5) 0.0272(6) 0.0230(5) -0.0005(4) 0.0033(4) 0.0019(4) P13 0.0287(6) 0.0285(6) 0.0535(7) 0.0062(5) -0.0057(5) -0.0039(5) C101 0.049(3) 0.036(3) 0.027(2) 0.0038(18) 0.0139(19) 0.010(2) C102 0.081(4) 0.038(3) 0.030(2) -0.0005(19) 0.014(2) 0.011(2) C103 0.050(3) 0.080(4) 0.049(3) 0.000(3) 0.022(2) 0.018(3) C104 0.034(2) 0.030(2) 0.027(2) 0.0070(17) -0.0001(17) -0.0047(18) C105 0.050(3) 0.059(3) 0.042(3) 0.021(2) 0.003(2) -0.013(2) C106 0.039(2) 0.038(3) 0.030(2) 0.0089(18) -0.0054(18) -0.001(2) C107 0.026(2) 0.036(2) 0.026(2) 0.0006(17) 0.0029(16) -0.0094(18) C108 0.029(2) 0.056(3) 0.044(3) -0.003(2) 0.0106(19) -0.003(2) C109 0.051(3) 0.037(3) 0.040(2) 0.003(2) 0.013(2) -0.015(2) C110 0.035(2) 0.038(3) 0.029(2) 0.0080(18) 0.0062(17) 0.0155(19) C111 0.066(3) 0.041(3) 0.047(3) 0.001(2) 0.020(2) 0.020(2) C112 0.031(2) 0.071(4) 0.045(3) 0.004(2) 0.012(2) 0.009(2) C113 0.038(2) 0.037(3) 0.028(2) -0.0036(17) 0.0100(18) -0.0105(19) C114 0.039(3) 0.073(4) 0.056(3) -0.013(3) 0.019(2) -0.012(2) C115 0.074(3) 0.047(3) 0.029(2) 0.004(2) 0.012(2) -0.016(3) C116 0.038(2) 0.035(2) 0.029(2) -0.0050(18) 0.0064(18) -0.0050(19) C117 0.059(3) 0.050(3) 0.051(3) -0.019(2) 0.023(2) -0.005(2) C118 0.042(3) 0.056(3) 0.033(2) -0.001(2) -0.0017(19) -0.008(2) C119 0.058(6) 0.046(4) 0.045(4) 0.005(3) 0.010(4) -0.015(4) C120 0.054(4) 0.074(5) 0.061(4) -0.004(5) 0.016(3) -0.020(4) C121 0.105(6) 0.053(3) 0.078(5) 0.014(4) 0.012(5) -0.019(4) C419 0.058(6) 0.046(4) 0.045(4) 0.005(3) 0.010(4) -0.015(4) C420 0.054(4) 0.074(5) 0.061(4) -0.004(5) 0.016(3) -0.020(4) C421 0.105(6) 0.053(3) 0.078(5) 0.014(4) 0.012(5) -0.019(4) C122 0.039(5) 0.036(3) 0.049(4) -0.008(2) 0.010(5) -0.009(3) C123 0.035(3) 0.046(6) 0.051(6) -0.006(4) 0.009(3) -0.011(3) C124 0.072(7) 0.043(3) 0.086(5) -0.017(3) 0.020(5) -0.004(5) C422 0.039(5) 0.036(3) 0.049(4) -0.008(2) 0.010(5) -0.009(3) C423 0.035(3) 0.046(6) 0.051(6) -0.006(4) 0.009(3) -0.011(3) C424 0.072(7) 0.043(3) 0.086(5) -0.017(3) 0.020(5) -0.004(5) C125 0.038(3) 0.044(4) 0.080(4) -0.010(3) 0.000(3) 0.004(3) C126 0.049(4) 0.054(4) 0.107(4) -0.007(3) -0.012(3) 0.017(3) C127 0.066(5) 0.075(5) 0.104(4) -0.012(4) 0.034(4) 0.019(4) C425 0.038(3) 0.044(4) 0.080(4) -0.010(3) 0.000(3) 0.004(3) C426 0.049(4) 0.054(4) 0.107(4) -0.007(3) -0.012(3) 0.017(3) C427 0.066(5) 0.075(5) 0.104(4) -0.012(4) 0.034(4) 0.019(4) B1 0.020(2) 0.029(2) 0.026(2) 0.0033(18) 0.0055(17) -0.0027(18) C201 0.024(2) 0.021(2) 0.0264(19) -0.0001(15) 0.0080(15) 0.0003(15) C202 0.028(2) 0.027(2) 0.026(2) -0.0004(16) 0.0061(16) 0.0006(17) C203 0.040(2) 0.024(2) 0.028(2) -0.0003(16) 0.0107(18) 0.0009(18) C204 0.047(3) 0.026(2) 0.027(2) -0.0010(16) 0.0167(19) -0.0011(19) C205 0.033(2) 0.025(2) 0.038(2) -0.0031(17) 0.0163(18) 0.0000(17) C206 0.029(2) 0.026(2) 0.026(2) -0.0039(16) 0.0074(16) 0.0006(17) C207 0.052(3) 0.047(3) 0.027(2) 0.003(2) 0.008(2) 0.004(2) F201 0.062(3) 0.099(4) 0.046(2) -0.005(2) -0.0056(18) 0.039(3) F202 0.081(4) 0.061(3) 0.075(3) 0.006(2) -0.036(3) -0.019(2) F203 0.075(3) 0.148(6) 0.0238(18) 0.026(2) 0.0147(17) 0.015(3) F401 0.062(3) 0.099(4) 0.046(2) -0.005(2) -0.0056(18) 0.039(3) F402 0.081(4) 0.061(3) 0.075(3) 0.006(2) -0.036(3) -0.019(2) F403 0.075(3) 0.148(6) 0.0238(18) 0.026(2) 0.0147(17) 0.015(3) C208 0.054(3) 0.050(3) 0.051(3) -0.007(2) 0.032(3) -0.005(3) F204 0.056(3) 0.121(5) 0.066(3) -0.026(4) 0.043(3) -0.024(4) F205 0.044(3) 0.069(4) 0.158(6) -0.035(4) 0.048(4) -0.021(3) F206 0.041(3) 0.100(5) 0.093(4) 0.042(4) 0.034(3) 0.023(3) F404 0.056(3) 0.121(5) 0.066(3) -0.026(4) 0.043(3) -0.024(4) F405 0.044(3) 0.069(4) 0.158(6) -0.035(4) 0.048(4) -0.021(3) F406 0.041(3) 0.100(5) 0.093(4) 0.042(4) 0.034(3) 0.023(3) C209 0.0226(19) 0.030(2) 0.0168(17) 0.0027(15) 0.0065(14) -0.0009(16) C210 0.0206(19) 0.029(2) 0.0236(19) 0.0042(15) 0.0051(15) 0.0018(16) C211 0.029(2) 0.034(2) 0.0253(19) -0.0046(16) 0.0111(16) -0.0028(18) C212 0.034(2) 0.024(2) 0.031(2) 0.0011(16) 0.0118(17) 0.0020(17) C213 0.028(2) 0.036(3) 0.029(2) 0.0067(17) 0.0078(17) 0.0084(18) C214 0.023(2) 0.033(2) 0.0255(19) 0.0042(16) 0.0062(15) 0.0005(17) C215 0.033(2) 0.039(3) 0.053(3) -0.009(2) 0.015(2) -0.002(2) F207 0.044(2) 0.097(4) 0.109(4) -0.079(3) 0.022(2) -0.017(2) F208 0.057(2) 0.091(3) 0.095(3) 0.029(3) 0.002(2) -0.042(2) F209 0.0274(17) 0.045(2) 0.076(3) -0.008(2) -0.0108(19) -0.0024(15) F407 0.044(2) 0.097(4) 0.109(4) -0.079(3) 0.022(2) -0.017(2) F408 0.057(2) 0.091(3) 0.095(3) 0.029(3) 0.002(2) -0.042(2) F409 0.0274(17) 0.045(2) 0.076(3) -0.008(2) -0.0108(19) -0.0024(15) C216 0.035(3) 0.040(3) 0.050(3) 0.002(2) 0.005(2) 0.009(2) F210 0.055(3) 0.140(5) 0.065(3) 0.012(3) 0.029(2) 0.052(3) F211 0.038(2) 0.057(3) 0.072(3) 0.000(2) -0.0171(18) 0.0153(18) F212 0.045(2) 0.042(2) 0.162(6) 0.046(3) 0.002(3) 0.0113(17) F410 0.055(3) 0.140(5) 0.065(3) 0.012(3) 0.029(2) 0.052(3) F411 0.038(2) 0.057(3) 0.072(3) 0.000(2) -0.0171(18) 0.0153(18) F412 0.045(2) 0.042(2) 0.162(6) 0.046(3) 0.002(3) 0.0113(17) C217 0.0232(19) 0.034(2) 0.0191(18) -0.0017(16) 0.0038(15) -0.0009(17) C218 0.034(2) 0.030(2) 0.028(2) 0.0031(17) 0.0124(17) 0.0037(18) C219 0.037(2) 0.040(3) 0.036(2) 0.0052(19) 0.0125(19) 0.012(2) C220 0.033(2) 0.046(3) 0.035(2) 0.0048(19) 0.0146(18) 0.014(2) C221 0.026(2) 0.043(3) 0.029(2) 0.0016(18) 0.0096(17) 0.0003(19) C222 0.026(2) 0.034(2) 0.0239(19) 0.0026(16) 0.0069(16) 0.0019(17) C223 0.048(4) 0.042(5) 0.048(4) 0.008(3) 0.022(4) 0.014(4) F213 0.115(8) 0.055(4) 0.048(4) 0.009(3) -0.005(4) 0.035(5) F214 0.065(5) 0.048(4) 0.096(4) 0.017(3) 0.032(4) 0.007(4) F215 0.091(6) 0.053(4) 0.090(5) 0.020(3) 0.051(5) 0.040(4) C523 0.048(4) 0.042(5) 0.048(4) 0.008(3) 0.022(4) 0.014(4) F413 0.089(11) 0.034(7) 0.104(8) 0.025(6) 0.038(9) 0.006(10) F414 0.045(6) 0.059(11) 0.061(8) 0.036(6) 0.025(5) 0.027(6) F415 0.081(10) 0.078(11) 0.125(12) 0.067(8) 0.071(9) 0.061(8) C224 0.042(3) 0.065(4) 0.044(3) 0.012(2) 0.024(2) 0.007(2) F216 0.071(2) 0.067(2) 0.070(2) 0.0068(15) 0.0432(16) -0.0129(16) F217 0.0429(18) 0.129(3) 0.104(3) 0.056(2) 0.0480(18) 0.0280(19) F218 0.094(2) 0.095(2) 0.0400(17) -0.0048(16) 0.0349(16) -0.022(2) C225 0.0208(19) 0.028(2) 0.028(2) -0.0012(16) 0.0081(15) 0.0015(16) C226 0.030(2) 0.034(2) 0.025(2) -0.0011(17) 0.0077(16) -0.0029(18) C227 0.034(2) 0.035(2) 0.037(2) -0.0071(18) 0.0129(18) -0.0087(19) C228 0.037(2) 0.055(3) 0.031(2) -0.013(2) 0.0083(19) -0.007(2) C229 0.039(2) 0.051(3) 0.027(2) -0.0022(19) 0.0084(18) -0.003(2) C230 0.032(2) 0.036(3) 0.027(2) -0.0007(17) 0.0088(17) -0.0031(18) C231 0.054(3) 0.054(3) 0.049(3) -0.010(2) 0.016(3) -0.015(3) F219 0.141(5) 0.046(3) 0.056(3) -0.020(2) 0.021(3) -0.046(3) F220 0.111(4) 0.072(3) 0.158(6) -0.007(4) 0.087(4) -0.038(3) F221 0.137(4) 0.050(3) 0.061(3) 0.011(2) -0.016(3) -0.047(3) F419 0.141(5) 0.046(3) 0.056(3) -0.020(2) 0.021(3) -0.046(3) F420 0.111(4) 0.072(3) 0.158(6) -0.007(4) 0.087(4) -0.038(3) F421 0.137(4) 0.050(3) 0.061(3) 0.011(2) -0.016(3) -0.047(3) C232 0.066(4) 0.082(5) 0.033(3) 0.000(3) 0.005(3) -0.015(3) F222 0.129(4) 0.181(6) 0.040(2) 0.022(3) 0.043(3) 0.016(4) F223 0.169(6) 0.075(3) 0.039(2) 0.023(2) -0.018(3) -0.031(3) F224 0.091(4) 0.121(4) 0.040(2) 0.009(2) -0.022(2) -0.032(3) F422 0.129(4) 0.181(6) 0.040(2) 0.022(3) 0.043(3) 0.016(4) F423 0.169(6) 0.075(3) 0.039(2) 0.023(2) -0.018(3) -0.031(3) F424 0.091(4) 0.121(4) 0.040(2) 0.009(2) -0.022(2) -0.032(3) B2 0.019(2) 0.027(2) 0.025(2) 0.0022(17) 0.0061(17) -0.0008(18) C301 0.026(2) 0.029(2) 0.0186(18) -0.0007(15) 0.0090(15) -0.0010(17) C302 0.0197(19) 0.028(2) 0.028(2) -0.0005(16) 0.0055(15) 0.0001(16) C303 0.027(2) 0.034(2) 0.027(2) -0.0010(17) 0.0099(16) 0.0052(18) C304 0.034(2) 0.024(2) 0.031(2) 0.0015(16) 0.0115(17) 0.0034(17) C305 0.027(2) 0.031(2) 0.026(2) -0.0013(16) 0.0103(16) -0.0050(17) C306 0.0221(19) 0.031(2) 0.0243(19) 0.0023(16) 0.0045(15) 0.0030(16) C307 0.033(2) 0.033(3) 0.052(3) 0.006(2) 0.007(2) 0.011(2) F301 0.0407(16) 0.091(2) 0.075(2) 0.0047(17) 0.0239(15) 0.0282(16) F302 0.0444(16) 0.074(2) 0.0530(17) -0.0037(15) -0.0142(13) 0.0231(15) F303 0.0488(18) 0.0388(18) 0.151(3) 0.0292(19) -0.0007(19) 0.0141(14) C308 0.034(2) 0.040(3) 0.047(3) 0.000(2) 0.005(2) -0.004(2) F304 0.053(2) 0.0431(19) 0.173(4) -0.039(2) -0.008(2) -0.0056(15) F305 0.073(2) 0.166(4) 0.074(2) 0.020(2) 0.0171(19) -0.074(2) F306 0.0323(14) 0.0505(17) 0.0656(18) -0.0012(13) -0.0065(12) -0.0064(12) C309 0.027(2) 0.022(2) 0.0258(19) 0.0007(15) 0.0078(16) 0.0020(16) C310 0.028(2) 0.023(2) 0.027(2) -0.0017(15) 0.0052(16) 0.0016(16) C311 0.042(2) 0.025(2) 0.025(2) 0.0000(16) 0.0076(17) 0.0051(18) C312 0.051(3) 0.029(2) 0.030(2) 0.0002(17) 0.019(2) -0.001(2) C313 0.038(2) 0.030(2) 0.037(2) 0.0013(18) 0.0194(19) 0.0040(18) C314 0.029(2) 0.027(2) 0.033(2) 0.0022(16) 0.0111(17) 0.0010(17) C315 0.051(3) 0.043(3) 0.028(2) -0.0017(19) 0.006(2) 0.002(2) F307 0.078(2) 0.160(4) 0.0243(15) 0.0084(17) 0.0105(14) 0.034(2) F308 0.083(2) 0.0559(19) 0.0541(18) -0.0012(14) -0.0145(15) 0.0294(17) F309 0.065(2) 0.076(2) 0.066(2) 0.0160(16) -0.0243(16) -0.0181(17) C316 0.054(3) 0.057(4) 0.051(3) 0.004(3) 0.033(3) -0.001(3) F310 0.062(3) 0.170(6) 0.068(3) -0.028(4) 0.045(2) 0.002(4) F311 0.049(3) 0.093(4) 0.163(6) -0.001(4) 0.046(3) -0.017(3) F312 0.046(3) 0.132(5) 0.083(3) 0.054(3) 0.035(2) 0.040(3) F510 0.062(3) 0.170(6) 0.068(3) -0.028(4) 0.045(2) 0.002(4) F511 0.049(3) 0.093(4) 0.163(6) -0.001(4) 0.046(3) -0.017(3) F512 0.046(3) 0.132(5) 0.083(3) 0.054(3) 0.035(2) 0.040(3) C317 0.0216(19) 0.027(2) 0.0270(19) 0.0002(15) 0.0096(15) 0.0045(16) C318 0.032(2) 0.031(2) 0.027(2) 0.0010(16) 0.0106(17) -0.0009(18) C319 0.033(2) 0.038(3) 0.027(2) -0.0002(17) 0.0094(17) 0.0002(19) C320 0.035(2) 0.043(3) 0.029(2) -0.0094(18) 0.0080(18) -0.006(2) C321 0.037(2) 0.031(2) 0.033(2) -0.0035(18) 0.0107(18) -0.0080(19) C322 0.033(2) 0.033(2) 0.028(2) 0.0008(17) 0.0077(17) -0.0002(18) C323 0.064(3) 0.059(4) 0.027(2) -0.001(2) 0.004(2) -0.006(3) F313 0.122(3) 0.193(5) 0.0449(19) 0.038(2) 0.049(2) 0.055(3) F314 0.122(3) 0.069(2) 0.0426(17) 0.0205(15) 0.0036(18) 0.007(2) F315 0.128(3) 0.106(3) 0.0461(18) 0.0167(18) -0.036(2) -0.050(2) C324 0.052(5) 0.056(5) 0.037(4) -0.003(3) 0.009(4) -0.026(4) F316 0.087(8) 0.039(6) 0.070(6) -0.011(5) 0.024(5) -0.021(7) F317 0.090(7) 0.074(5) 0.092(7) -0.005(5) 0.048(6) -0.046(5) F318 0.131(10) 0.081(8) 0.058(5) 0.032(5) -0.019(6) -0.072(7) C624 0.052(5) 0.056(5) 0.037(4) -0.003(3) 0.009(4) -0.026(4) F516 0.105(8) 0.058(5) 0.134(10) 0.006(7) 0.091(7) -0.012(6) F517 0.068(6) 0.042(5) 0.058(5) 0.019(3) 0.007(4) -0.015(4) F518 0.091(9) 0.056(8) 0.056(6) 0.007(5) -0.015(6) -0.043(7) C325 0.025(2) 0.031(2) 0.0194(18) -0.0010(16) 0.0038(15) 0.0025(17) C326 0.026(2) 0.033(2) 0.0233(19) 0.0025(16) 0.0053(16) 0.0050(17) C327 0.029(2) 0.042(3) 0.029(2) -0.0002(18) 0.0108(17) 0.0022(19) C328 0.035(2) 0.045(3) 0.037(2) 0.000(2) 0.0147(19) 0.014(2) C329 0.040(2) 0.036(3) 0.034(2) 0.0033(18) 0.0115(19) 0.013(2) C330 0.035(2) 0.027(2) 0.030(2) 0.0003(16) 0.0125(17) 0.0039(18) C331 0.036(3) 0.058(4) 0.042(3) 0.010(2) 0.018(2) 0.011(2) F319 0.0425(17) 0.131(3) 0.093(2) 0.055(2) 0.0427(17) 0.0319(19) F320 0.081(2) 0.078(2) 0.0342(15) 0.0041(14) 0.0258(15) -0.0060(17) F321 0.074(2) 0.061(2) 0.073(2) -0.0019(15) 0.0441(17) -0.0170(16) C332 0.064(3) 0.046(3) 0.058(3) 0.016(2) 0.029(3) 0.028(3) F322 0.102(3) 0.071(2) 0.0527(19) 0.0289(16) 0.0265(17) 0.0369(19) F323 0.125(3) 0.0385(19) 0.105(3) 0.0165(18) 0.020(2) 0.012(2) F324 0.102(3) 0.111(3) 0.140(3) 0.081(3) 0.079(3) 0.081(2) _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 2.3564(12) . ? Rh1 P1 2.3612(12) . ? Rh1 P3 2.4508(14) . ? P1 C1 1.864(5) . ? P1 C7 1.865(5) . ? P1 C4 1.883(5) . ? P2 C13 1.853(5) . ? P2 C10 1.860(5) . ? P2 C16 1.870(5) . ? P3 C22 1.858(5) . ? P3 C19 1.865(5) . ? P3 C25 1.867(5) . ? C1 C2 1.533(6) . ? C1 C3 1.541(7) . ? C4 C5 1.521(7) . ? C4 C6 1.521(7) . ? C7 C9 1.516(7) . ? C7 C8 1.546(7) . ? C10 C11 1.519(7) . ? C10 C12 1.528(7) . ? C13 C15 1.537(7) . ? C13 C14 1.542(8) . ? C16 C17 1.526(7) . ? C16 C18 1.529(7) . ? C19 C21 1.532(8) . ? C19 C20 1.535(7) . ? C22 C24 1.516(8) . ? C22 C23 1.535(7) . ? C25 C26 1.506(7) . ? C25 C27 1.540(8) . ? Rh2 P12 2.3444(10) . ? Rh2 P11 2.3557(10) . ? Rh2 P13 2.4184(12) . ? P11 C107 1.853(4) . ? P11 C101 1.859(4) . ? P11 C104 1.872(4) . ? P12 C113 1.856(4) . ? P12 C110 1.856(4) . ? P12 C116 1.861(4) . ? P13 C119 1.750(13) . ? P13 C425 1.794(17) . ? P13 C422 1.81(3) . ? P13 C122 1.88(3) . ? P13 C125 1.900(8) . ? P13 C419 2.019(15) . ? C101 C102 1.530(6) . ? C101 C103 1.538(6) . ? C104 C105 1.536(6) . ? C104 C106 1.543(5) . ? C107 C108 1.522(6) . ? C107 C109 1.526(6) . ? C110 C112 1.522(6) . ? C110 C111 1.527(6) . ? C113 C114 1.532(6) . ? C113 C115 1.540(6) . ? C116 C117 1.522(6) . ? C116 C118 1.539(6) . ? C119 C121 1.528(12) . ? C119 C120 1.546(13) . ? C419 C421 1.506(13) . ? C419 C420 1.538(14) . ? C122 C124 1.516(12) . ? C122 C123 1.522(11) . ? C422 C424 1.517(13) . ? C422 C423 1.524(13) . ? C125 C126 1.530(10) . ? C125 C127 1.532(12) . ? C425 C426 1.501(17) . ? C425 C427 1.535(18) . ? B1 C209 1.626(6) . ? B1 C225 1.639(6) . ? B1 C217 1.640(6) . ? B1 C201 1.649(5) . ? C201 C202 1.390(5) . ? C201 C206 1.400(5) . ? C202 C203 1.388(5) . ? C203 C204 1.386(6) . ? C203 C207 1.495(6) . ? C204 C205 1.391(6) . ? C205 C206 1.380(5) . ? C205 C208 1.490(6) . ? C207 F402 1.22(2) . ? C207 F401 1.309(17) . ? C207 F203 1.319(6) . ? C207 F202 1.321(6) . ? C207 F201 1.322(6) . ? C207 F403 1.39(2) . ? C208 F206 1.271(8) . ? C208 F406 1.286(13) . ? C208 F404 1.329(11) . ? C208 F204 1.341(8) . ? C208 F205 1.349(8) . ? C208 F405 1.401(14) . ? C209 C214 1.397(5) . ? C209 C210 1.400(5) . ? C210 C211 1.383(5) . ? C211 C212 1.388(5) . ? C211 C215 1.489(6) . ? C212 C213 1.376(5) . ? C213 C214 1.398(6) . ? C213 C216 1.498(6) . ? C215 F407 1.147(17) . ? C215 F409 1.296(13) . ? C215 F207 1.300(6) . ? C215 F209 1.346(6) . ? C215 F208 1.353(6) . ? C215 F408 1.428(18) . ? C216 F410 1.19(2) . ? C216 F210 1.293(6) . ? C216 F411 1.314(18) . ? C216 F211 1.325(6) . ? C216 F212 1.336(6) . ? C216 F412 1.37(3) . ? C217 C218 1.391(5) . ? C217 C222 1.402(5) . ? C218 C219 1.384(5) . ? C219 C220 1.387(6) . ? C219 C523 1.49(2) . ? C219 C223 1.523(12) . ? C220 C221 1.385(6) . ? C221 C222 1.397(5) . ? C221 C224 1.487(6) . ? C223 F215 1.316(7) . ? C223 F213 1.332(7) . ? C223 F214 1.350(7) . ? C523 F415 1.323(9) . ? C523 F414 1.340(9) . ? C523 F413 1.341(9) . ? C224 F218 1.328(6) . ? C224 F217 1.330(5) . ? C224 F216 1.338(6) . ? C225 C226 1.394(5) . ? C225 C230 1.395(5) . ? C226 C227 1.391(5) . ? C227 C228 1.376(6) . ? C227 C231 1.479(7) . ? C228 C229 1.379(6) . ? C229 C230 1.389(6) . ? C229 C232 1.489(6) . ? C231 F420 1.28(2) . ? C231 F421 1.278(14) . ? C231 F220 1.290(7) . ? C231 F219 1.344(6) . ? C231 F221 1.359(8) . ? C231 F419 1.366(15) . ? C232 F423 1.24(2) . ? C232 F223 1.309(8) . ? C232 F222 1.313(8) . ? C232 F424 1.34(2) . ? C232 F224 1.343(7) . ? C232 F422 1.35(3) . ? B2 C317 1.631(6) . ? B2 C325 1.637(5) . ? B2 C301 1.639(6) . ? B2 C309 1.650(5) . ? C301 C302 1.397(5) . ? C301 C306 1.398(5) . ? C302 C303 1.398(5) . ? C303 C304 1.377(5) . ? C303 C307 1.503(5) . ? C304 C305 1.386(5) . ? C305 C306 1.390(5) . ? C305 C308 1.492(6) . ? C307 F301 1.317(5) . ? C307 F303 1.327(5) . ? C307 F302 1.329(5) . ? C308 F306 1.320(5) . ? C308 F305 1.324(5) . ? C308 F304 1.325(5) . ? C309 C310 1.397(5) . ? C309 C314 1.403(5) . ? C310 C311 1.387(5) . ? C311 C312 1.388(6) . ? C311 C315 1.495(6) . ? C312 C313 1.394(6) . ? C313 C314 1.380(5) . ? C313 C316 1.495(6) . ? C315 F307 1.315(5) . ? C315 F309 1.324(5) . ? C315 F308 1.328(5) . ? C316 F512 1.219(16) . ? C316 F312 1.287(7) . ? C316 F310 1.327(7) . ? C316 F510 1.342(16) . ? C316 F311 1.343(7) . ? C316 F511 1.362(19) . ? C317 C322 1.396(5) . ? C317 C318 1.404(5) . ? C318 C319 1.388(5) . ? C319 C320 1.371(6) . ? C319 C323 1.495(6) . ? C320 C321 1.381(6) . ? C321 C322 1.400(5) . ? C321 C324 1.466(16) . ? C321 C624 1.530(18) . ? C323 F313 1.289(6) . ? C323 F315 1.323(6) . ? C323 F314 1.327(6) . ? C324 F317 1.331(8) . ? C324 F318 1.333(8) . ? C324 F316 1.341(8) . ? C624 F516 1.331(9) . ? C624 F517 1.334(9) . ? C624 F518 1.341(8) . ? C325 C330 1.395(5) . ? C325 C326 1.398(5) . ? C326 C327 1.397(5) . ? C327 C328 1.387(6) . ? C327 C331 1.487(6) . ? C328 C329 1.381(6) . ? C329 C330 1.386(5) . ? C329 C332 1.505(6) . ? C331 F320 1.325(5) . ? C331 F319 1.329(5) . ? C331 F321 1.345(6) . ? C332 F324 1.302(5) . ? C332 F322 1.331(6) . ? C332 F323 1.337(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Rh1 P1 141.95(5) . . ? P2 Rh1 P3 109.67(4) . . ? P1 Rh1 P3 108.38(4) . . ? C1 P1 C7 102.4(2) . . ? C1 P1 C4 107.7(2) . . ? C7 P1 C4 103.0(2) . . ? C1 P1 Rh1 107.77(15) . . ? C7 P1 Rh1 110.68(15) . . ? C4 P1 Rh1 123.34(16) . . ? C13 P2 C10 103.2(2) . . ? C13 P2 C16 107.8(2) . . ? C10 P2 C16 102.9(2) . . ? C13 P2 Rh1 105.47(16) . . ? C10 P2 Rh1 112.20(15) . . ? C16 P2 Rh1 123.44(17) . . ? C22 P3 C19 108.8(3) . . ? C22 P3 C25 102.1(2) . . ? C19 P3 C25 100.6(2) . . ? C22 P3 Rh1 115.52(18) . . ? C19 P3 Rh1 113.03(17) . . ? C25 P3 Rh1 115.29(18) . . ? C2 C1 C3 111.6(4) . . ? C2 C1 P1 115.4(3) . . ? C3 C1 P1 113.1(3) . . ? C5 C4 C6 109.9(4) . . ? C5 C4 P1 112.3(3) . . ? C6 C4 P1 116.1(3) . . ? C9 C7 C8 110.9(4) . . ? C9 C7 P1 115.0(4) . . ? C8 C7 P1 109.8(4) . . ? C11 C10 C12 110.7(4) . . ? C11 C10 P2 114.9(4) . . ? C12 C10 P2 110.3(4) . . ? C15 C13 C14 111.6(4) . . ? C15 C13 P2 116.9(3) . . ? C14 C13 P2 111.5(4) . . ? C17 C16 C18 110.7(5) . . ? C17 C16 P2 112.4(3) . . ? C18 C16 P2 116.6(4) . . ? C21 C19 C20 110.4(5) . . ? C21 C19 P3 116.8(4) . . ? C20 C19 P3 111.6(4) . . ? C24 C22 C23 110.3(5) . . ? C24 C22 P3 118.3(4) . . ? C23 C22 P3 112.1(4) . . ? C26 C25 C27 110.8(5) . . ? C26 C25 P3 113.2(4) . . ? C27 C25 P3 110.1(4) . . ? P12 Rh2 P11 144.95(4) . . ? P12 Rh2 P13 108.66(4) . . ? P11 Rh2 P13 106.39(4) . . ? C107 P11 C101 102.91(19) . . ? C107 P11 C104 102.32(18) . . ? C101 P11 C104 108.03(19) . . ? C107 P11 Rh2 109.07(12) . . ? C101 P11 Rh2 108.51(14) . . ? C104 P11 Rh2 123.97(13) . . ? C113 P12 C110 103.97(19) . . ? C113 P12 C116 108.40(18) . . ? C110 P12 C116 102.72(19) . . ? C113 P12 Rh2 106.67(13) . . ? C110 P12 Rh2 110.13(13) . . ? C116 P12 Rh2 123.38(14) . . ? C119 P13 C425 84.0(7) . . ? C119 P13 C422 110.4(13) . . ? C425 P13 C422 116.5(10) . . ? C119 P13 C122 105.8(11) . . ? C425 P13 C122 124.4(9) . . ? C422 P13 C122 8.9(15) . . ? C119 P13 C125 99.6(5) . . ? C425 P13 C125 25.2(6) . . ? C422 P13 C125 92.4(8) . . ? C122 P13 C125 100.8(7) . . ? C119 P13 C419 16.4(5) . . ? C425 P13 C419 99.6(8) . . ? C422 P13 C419 107.5(13) . . ? C122 P13 C419 100.9(11) . . ? C125 P13 C419 116.1(5) . . ? C119 P13 Rh2 116.7(4) . . ? C425 P13 Rh2 107.5(6) . . ? C422 P13 Rh2 117.3(10) . . ? C122 P13 Rh2 114.9(8) . . ? C125 P13 Rh2 116.6(2) . . ? C419 P13 Rh2 106.6(4) . . ? C102 C101 C103 110.8(4) . . ? C102 C101 P11 115.7(3) . . ? C103 C101 P11 114.1(3) . . ? C105 C104 C106 108.8(3) . . ? C105 C104 P11 112.6(3) . . ? C106 C104 P11 117.6(3) . . ? C108 C107 C109 110.5(3) . . ? C108 C107 P11 110.1(3) . . ? C109 C107 P11 114.7(3) . . ? C112 C110 C111 110.1(4) . . ? C112 C110 P12 110.8(3) . . ? C111 C110 P12 114.5(3) . . ? C114 C113 C115 110.4(4) . . ? C114 C113 P12 113.1(3) . . ? C115 C113 P12 116.6(3) . . ? C117 C116 C118 110.7(4) . . ? C117 C116 P12 111.4(3) . . ? C118 C116 P12 117.1(3) . . ? C121 C119 C120 106.9(10) . . ? C121 C119 P13 121.8(9) . . ? C120 C119 P13 112.6(9) . . ? C421 C419 C420 108.7(11) . . ? C421 C419 P13 116.9(10) . . ? C420 C419 P13 111.8(10) . . ? C124 C122 C123 109.8(10) . . ? C124 C122 P13 119.7(18) . . ? C123 C122 P13 112.0(17) . . ? C424 C422 C423 107.8(12) . . ? C424 C422 P13 120(2) . . ? C423 C422 P13 114(2) . . ? C126 C125 C127 111.0(7) . . ? C126 C125 P13 110.5(6) . . ? C127 C125 P13 111.8(5) . . ? C426 C425 C427 114.2(16) . . ? C426 C425 P13 121.4(13) . . ? C427 C425 P13 104.7(14) . . ? C209 B1 C225 114.2(3) . . ? C209 B1 C217 114.3(3) . . ? C225 B1 C217 102.7(3) . . ? C209 B1 C201 102.4(3) . . ? C225 B1 C201 111.9(3) . . ? C217 B1 C201 111.8(3) . . ? C202 C201 C206 115.8(3) . . ? C202 C201 B1 122.8(3) . . ? C206 C201 B1 121.3(3) . . ? C203 C202 C201 122.1(4) . . ? C204 C203 C202 121.3(4) . . ? C204 C203 C207 119.8(4) . . ? C202 C203 C207 118.9(4) . . ? C203 C204 C205 117.3(3) . . ? C206 C205 C204 121.0(4) . . ? C206 C205 C208 119.0(4) . . ? C204 C205 C208 120.0(4) . . ? C205 C206 C201 122.5(4) . . ? F402 C207 F401 114.5(14) . . ? F402 C207 F203 79.5(14) . . ? F401 C207 F203 39.9(12) . . ? F402 C207 F202 125.1(12) . . ? F401 C207 F202 71.9(12) . . ? F203 C207 F202 107.5(5) . . ? F402 C207 F201 28.2(14) . . ? F401 C207 F201 131.4(9) . . ? F203 C207 F201 104.7(4) . . ? F202 C207 F201 104.7(5) . . ? F402 C207 F403 98.3(14) . . ? F401 C207 F403 99.1(13) . . ? F203 C207 F403 124.4(8) . . ? F202 C207 F403 32.2(10) . . ? F201 C207 F403 73.8(12) . . ? F402 C207 C203 114.2(11) . . ? F401 C207 C203 112.5(8) . . ? F203 C207 C203 114.4(4) . . ? F202 C207 C203 111.4(4) . . ? F201 C207 C203 113.4(4) . . ? F403 C207 C203 116.6(8) . . ? F206 C208 F406 117.9(7) . . ? F206 C208 F404 70.6(7) . . ? F406 C208 F404 106.6(8) . . ? F206 C208 F204 107.2(6) . . ? F406 C208 F204 25.0(7) . . ? F404 C208 F204 126.5(6) . . ? F206 C208 F205 106.8(6) . . ? F406 C208 F205 78.2(7) . . ? F404 C208 F205 38.6(5) . . ? F204 C208 F205 103.0(5) . . ? F206 C208 F405 29.8(5) . . ? F406 C208 F405 105.1(8) . . ? F404 C208 F405 99.9(9) . . ? F204 C208 F405 85.9(7) . . ? F205 C208 F405 133.3(7) . . ? F206 C208 C205 116.4(5) . . ? F406 C208 C205 118.9(7) . . ? F404 C208 C205 115.9(5) . . ? F204 C208 C205 112.2(5) . . ? F205 C208 C205 110.2(4) . . ? F405 C208 C205 108.2(6) . . ? C214 C209 C210 115.6(3) . . ? C214 C209 B1 122.0(3) . . ? C210 C209 B1 121.6(3) . . ? C211 C210 C209 122.7(3) . . ? C210 C211 C212 120.6(4) . . ? C210 C211 C215 121.4(4) . . ? C212 C211 C215 118.0(4) . . ? C213 C212 C211 118.2(4) . . ? C212 C213 C214 121.0(3) . . ? C212 C213 C216 119.6(4) . . ? C214 C213 C216 119.4(4) . . ? C209 C214 C213 121.9(4) . . ? F407 C215 F409 118.6(13) . . ? F407 C215 F207 127.1(10) . . ? F409 C215 F207 55.9(8) . . ? F407 C215 F209 34.0(13) . . ? F409 C215 F209 132.8(6) . . ? F207 C215 F209 105.3(4) . . ? F407 C215 F208 71.5(14) . . ? F409 C215 F208 55.2(8) . . ? F207 C215 F208 106.6(5) . . ? F209 C215 F208 102.6(4) . . ? F407 C215 F408 107.0(13) . . ? F409 C215 F408 97.0(11) . . ? F207 C215 F408 41.2(8) . . ? F209 C215 F408 74.4(9) . . ? F208 C215 F408 140.1(8) . . ? F407 C215 C211 113.9(9) . . ? F409 C215 C211 112.7(6) . . ? F207 C215 C211 115.1(4) . . ? F209 C215 C211 114.4(4) . . ? F208 C215 C211 111.9(4) . . ? F408 C215 C211 105.0(7) . . ? F410 C216 F210 124.4(12) . . ? F410 C216 F411 114.5(16) . . ? F210 C216 F411 66.4(12) . . ? F410 C216 F211 29.7(17) . . ? F210 C216 F211 106.5(4) . . ? F411 C216 F211 133.6(8) . . ? F410 C216 F212 74.7(17) . . ? F210 C216 F212 108.8(5) . . ? F411 C216 F212 46.9(11) . . ? F211 C216 F212 103.1(4) . . ? F410 C216 F412 104.3(15) . . ? F210 C216 F412 31.1(12) . . ? F411 C216 F412 96.0(14) . . ? F211 C216 F412 79.2(13) . . ? F212 C216 F412 130.8(10) . . ? F410 C216 C213 116.7(12) . . ? F210 C216 C213 112.6(4) . . ? F411 C216 C213 111.5(8) . . ? F211 C216 C213 113.1(4) . . ? F212 C216 C213 112.2(4) . . ? F412 C216 C213 111.5(10) . . ? C218 C217 C222 115.6(3) . . ? C218 C217 B1 121.1(3) . . ? C222 C217 B1 122.9(3) . . ? C219 C218 C217 122.7(4) . . ? C218 C219 C220 120.8(4) . . ? C218 C219 C523 119.9(6) . . ? C220 C219 C523 118.3(7) . . ? C218 C219 C223 117.5(4) . . ? C220 C219 C223 121.6(4) . . ? C523 C219 C223 13.0(11) . . ? C221 C220 C219 118.2(4) . . ? C220 C221 C222 120.4(4) . . ? C220 C221 C224 119.6(4) . . ? C222 C221 C224 120.0(4) . . ? C221 C222 C217 122.3(4) . . ? F215 C223 F213 108.1(7) . . ? F215 C223 F214 105.6(6) . . ? F213 C223 F214 105.3(6) . . ? F215 C223 C219 113.0(7) . . ? F213 C223 C219 110.1(9) . . ? F214 C223 C219 114.3(9) . . ? F415 C523 F414 107.0(10) . . ? F415 C523 F413 107.2(10) . . ? F414 C523 F413 106.1(9) . . ? F415 C523 C219 115.3(14) . . ? F414 C523 C219 113.8(14) . . ? F413 C523 C219 106.9(17) . . ? F218 C224 F217 107.3(4) . . ? F218 C224 F216 104.8(4) . . ? F217 C224 F216 105.3(4) . . ? F218 C224 C221 112.8(4) . . ? F217 C224 C221 113.1(4) . . ? F216 C224 C221 112.9(4) . . ? C226 C225 C230 115.9(3) . . ? C226 C225 B1 121.3(3) . . ? C230 C225 B1 122.5(3) . . ? C227 C226 C225 122.1(4) . . ? C228 C227 C226 120.8(4) . . ? C228 C227 C231 119.7(4) . . ? C226 C227 C231 119.5(4) . . ? C227 C228 C229 118.4(4) . . ? C228 C229 C230 120.7(4) . . ? C228 C229 C232 119.4(4) . . ? C230 C229 C232 119.9(4) . . ? C229 C230 C225 122.1(4) . . ? F420 C231 F421 112.4(11) . . ? F420 C231 F220 125.4(9) . . ? F421 C231 F220 66.9(10) . . ? F420 C231 F219 73.8(11) . . ? F421 C231 F219 44.5(10) . . ? F220 C231 F219 106.8(5) . . ? F420 C231 F221 29.8(10) . . ? F421 C231 F221 129.9(8) . . ? F220 C231 F221 105.9(5) . . ? F219 C231 F221 101.0(5) . . ? F420 C231 F419 96.5(11) . . ? F421 C231 F419 104.1(11) . . ? F220 C231 F419 40.7(7) . . ? F219 C231 F419 130.8(7) . . ? F221 C231 F419 69.4(8) . . ? F420 C231 C227 114.7(9) . . ? F421 C231 C227 113.8(7) . . ? F220 C231 C227 114.0(5) . . ? F219 C231 C227 114.1(4) . . ? F221 C231 C227 113.9(4) . . ? F419 C231 C227 113.6(6) . . ? F423 C232 F223 125.4(12) . . ? F423 C232 F222 71.0(18) . . ? F223 C232 F222 105.9(6) . . ? F423 C232 F424 107.9(17) . . ? F223 C232 F424 67.2(14) . . ? F222 C232 F424 42.8(13) . . ? F423 C232 F224 36.0(18) . . ? F223 C232 F224 104.6(5) . . ? F222 C232 F224 104.9(5) . . ? F424 C232 F224 131.4(9) . . ? F423 C232 F422 109.8(17) . . ? F223 C232 F422 33.1(13) . . ? F222 C232 F422 132.7(12) . . ? F424 C232 F422 99.6(16) . . ? F224 C232 F422 78.2(15) . . ? F423 C232 C229 116.4(12) . . ? F223 C232 C229 114.4(5) . . ? F222 C232 C229 112.7(5) . . ? F424 C232 C229 113.2(9) . . ? F224 C232 C229 113.3(5) . . ? F422 C232 C229 108.5(11) . . ? C317 B2 C325 103.9(3) . . ? C317 B2 C301 113.7(3) . . ? C325 B2 C301 112.5(3) . . ? C317 B2 C309 111.2(3) . . ? C325 B2 C309 112.0(3) . . ? C301 B2 C309 103.8(3) . . ? C302 C301 C306 115.8(3) . . ? C302 C301 B2 122.8(3) . . ? C306 C301 B2 121.1(3) . . ? C301 C302 C303 121.7(3) . . ? C304 C303 C302 121.2(3) . . ? C304 C303 C307 120.2(4) . . ? C302 C303 C307 118.6(4) . . ? C303 C304 C305 118.1(4) . . ? C304 C305 C306 120.6(3) . . ? C304 C305 C308 118.5(4) . . ? C306 C305 C308 120.8(4) . . ? C305 C306 C301 122.5(3) . . ? F301 C307 F303 106.6(4) . . ? F301 C307 F302 106.2(4) . . ? F303 C307 F302 106.4(4) . . ? F301 C307 C303 112.6(4) . . ? F303 C307 C303 112.4(4) . . ? F302 C307 C303 112.2(3) . . ? F306 C308 F305 105.8(4) . . ? F306 C308 F304 106.3(4) . . ? F305 C308 F304 105.2(4) . . ? F306 C308 C305 114.1(4) . . ? F305 C308 C305 111.7(4) . . ? F304 C308 C305 113.1(4) . . ? C310 C309 C314 115.9(3) . . ? C310 C309 B2 123.6(3) . . ? C314 C309 B2 120.4(3) . . ? C311 C310 C309 122.3(4) . . ? C310 C311 C312 120.7(4) . . ? C310 C311 C315 119.0(4) . . ? C312 C311 C315 120.2(4) . . ? C311 C312 C313 117.9(4) . . ? C314 C313 C312 120.9(4) . . ? C314 C313 C316 119.9(4) . . ? C312 C313 C316 119.2(4) . . ? C313 C314 C309 122.2(4) . . ? F307 C315 F309 106.1(4) . . ? F307 C315 F308 105.9(4) . . ? F309 C315 F308 105.2(4) . . ? F307 C315 C311 114.1(4) . . ? F309 C315 C311 112.5(4) . . ? F308 C315 C311 112.4(4) . . ? F512 C316 F312 121.7(8) . . ? F512 C316 F310 35.8(11) . . ? F312 C316 F310 108.3(5) . . ? F512 C316 F510 105.9(12) . . ? F312 C316 F510 60.5(11) . . ? F310 C316 F510 131.7(7) . . ? F512 C316 F311 67.8(12) . . ? F312 C316 F311 106.7(5) . . ? F310 C316 F311 103.4(5) . . ? F510 C316 F311 49.1(10) . . ? F512 C316 F511 107.3(12) . . ? F312 C316 F511 38.6(8) . . ? F310 C316 F511 78.3(10) . . ? F510 C316 F511 98.6(12) . . ? F311 C316 F511 138.7(8) . . ? F512 C316 C313 121.2(8) . . ? F312 C316 C313 115.0(4) . . ? F310 C316 C313 112.4(5) . . ? F510 C316 C313 114.5(6) . . ? F311 C316 C313 110.2(4) . . ? F511 C316 C313 106.8(8) . . ? C322 C317 C318 115.2(3) . . ? C322 C317 B2 121.9(3) . . ? C318 C317 B2 122.6(3) . . ? C319 C318 C317 122.4(4) . . ? C320 C319 C318 121.0(4) . . ? C320 C319 C323 119.4(4) . . ? C318 C319 C323 119.6(4) . . ? C319 C320 C321 118.6(4) . . ? C320 C321 C322 120.3(4) . . ? C320 C321 C324 116.1(6) . . ? C322 C321 C324 123.4(6) . . ? C320 C321 C624 123.2(7) . . ? C322 C321 C624 116.5(7) . . ? C324 C321 C624 11.6(8) . . ? C317 C322 C321 122.5(4) . . ? F313 C323 F315 107.5(4) . . ? F313 C323 F314 105.7(5) . . ? F315 C323 F314 103.7(4) . . ? F313 C323 C319 113.5(4) . . ? F315 C323 C319 113.1(4) . . ? F314 C323 C319 112.6(4) . . ? F317 C324 F318 106.3(8) . . ? F317 C324 F316 105.9(8) . . ? F318 C324 F316 105.6(8) . . ? F317 C324 C321 115.4(10) . . ? F318 C324 C321 112.2(10) . . ? F316 C324 C321 110.8(15) . . ? F516 C624 F517 105.7(8) . . ? F516 C624 F518 105.7(9) . . ? F517 C624 F518 106.6(9) . . ? F516 C624 C321 109.5(11) . . ? F517 C624 C321 115.7(11) . . ? F518 C624 C321 112.9(16) . . ? C330 C325 C326 115.5(3) . . ? C330 C325 B2 120.7(3) . . ? C326 C325 B2 123.7(3) . . ? C327 C326 C325 122.3(4) . . ? C328 C327 C326 120.5(4) . . ? C328 C327 C331 120.2(4) . . ? C326 C327 C331 119.2(4) . . ? C329 C328 C327 118.0(4) . . ? C328 C329 C330 121.0(4) . . ? C328 C329 C332 121.2(4) . . ? C330 C329 C332 117.8(4) . . ? C329 C330 C325 122.6(4) . . ? F320 C331 F319 106.7(4) . . ? F320 C331 F321 104.7(4) . . ? F319 C331 F321 106.0(4) . . ? F320 C331 C327 113.0(4) . . ? F319 C331 C327 113.3(4) . . ? F321 C331 C327 112.5(4) . . ? F324 C332 F322 106.8(4) . . ? F324 C332 F323 107.5(4) . . ? F322 C332 F323 103.4(4) . . ? F324 C332 C329 113.9(4) . . ? F322 C332 C329 112.0(4) . . ? F323 C332 C329 112.5(4) . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 2.015 _refine_diff_density_min -1.194 _refine_diff_density_rms 0.082