# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_20121217_exp188_CpsRhCl(Ph #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C75 H55 B F24 P Rh' _chemical_formula_moiety 'C75 H55 B F24 P Rh' _chemical_formula_weight 1556.91 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 14.906(3) _cell_length_b 25.081(5) _cell_length_c 18.215(3) _cell_angle_alpha 90.0000 _cell_angle_beta 92.956(2) _cell_angle_gamma 90.0000 _cell_volume 6801(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15533 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.430 _exptl_crystal_size_mid 0.320 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.521 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3144.00 _exptl_absorpt_coefficient_mu 0.384 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.857 _exptl_absorpt_correction_T_max 0.891 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 52317 _diffrn_reflns_av_R_equivalents 0.0720 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.988 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 15429 _reflns_number_gt 10917 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0694 _refine_ls_wR_factor_ref 0.1796 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 15429 _refine_ls_number_parameters 920 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0643P)^2^+20.4180P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.480 _refine_diff_density_min -0.850 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.1178 0.9187 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.77646(2) 0.078696(13) 0.138429(18) 0.01741(10) Uani 1.0 4 d . . . P1 P 0.80023(7) 0.04144(4) 0.25560(6) 0.0187(3) Uani 1.0 4 d . . . F1 F 0.6052(3) 0.00911(14) 0.5131(2) 0.0621(11) Uani 1.0 4 d . . . F2 F 0.7105(6) -0.0461(4) 0.5481(5) 0.072(3) Uiso 0.5000 4 d . . . F3 F 0.6043(6) -0.0622(3) 0.5750(4) 0.0512(18) Uiso 0.5000 4 d . . . F4 F 0.7088(5) -0.06248(16) 0.8328(3) 0.119(3) Uani 1.0 4 d . . . F5 F 0.7768(3) 0.00477(18) 0.8766(3) 0.0785(14) Uani 1.0 4 d . . . F6 F 0.6390(4) 0.0013(3) 0.8800(3) 0.119(3) Uani 1.0 4 d . . . F7 F 1.0790(3) 0.1168(4) 0.5507(3) 0.142(3) Uani 1.0 4 d . . . F8 F 0.9543(4) 0.1000(3) 0.5083(3) 0.105(2) Uani 1.0 4 d . . . F9 F 0.9980(6) 0.1749(3) 0.5007(3) 0.154(4) Uani 1.0 4 d . . . F10 F 1.1279(4) 0.1894(3) 0.7974(4) 0.0413(15) Uiso 0.5000 4 d . . . F11 F 1.0247(3) 0.15021(17) 0.86591(19) 0.0660(12) Uani 1.0 4 d . . . F12 F 1.0352(4) 0.23056(17) 0.8370(3) 0.0931(17) Uani 1.0 4 d . . . F13 F 0.4625(2) 0.17212(15) 0.44169(19) 0.0521(10) Uani 1.0 4 d . . . F14 F 0.40648(18) 0.16950(14) 0.54711(19) 0.0495(9) Uani 1.0 4 d . . . F15 F 0.40239(18) 0.24139(13) 0.4851(2) 0.0515(10) Uani 1.0 4 d . . . F16 F 0.7470(5) 0.3535(3) 0.5788(4) 0.0432(16) Uiso 0.5000 4 d . . . F17 F 0.7331(5) 0.3221(3) 0.4502(4) 0.0417(15) Uiso 0.5000 4 d . . . F18 F 0.6507(3) 0.36440(15) 0.5046(3) 0.0902(18) Uani 1.0 4 d . . . F19 F 0.4768(2) 0.13388(14) 0.8902(2) 0.0540(10) Uani 1.0 4 d . . . F20 F 0.4518(2) 0.20965(15) 0.93781(19) 0.0551(10) Uani 1.0 4 d . . . F21 F 0.40265(18) 0.19304(17) 0.82826(19) 0.0583(11) Uani 1.0 4 d . . . F22 F 0.7939(4) 0.3346(3) 0.8462(4) 0.0310(14) Uiso 0.5000 4 d . . . F23 F 0.7372(3) 0.32306(15) 0.9411(2) 0.0593(10) Uani 1.0 4 d . . . F24 F 0.6438(5) 0.3611(3) 0.8758(4) 0.0314(15) Uiso 0.5000 4 d . . . F25 F 0.7339(6) -0.0197(4) 0.5253(5) 0.065(2) Uiso 0.5000 4 d . . . F26 F 1.1274(5) 0.1604(3) 0.8031(4) 0.0445(16) Uiso 0.5000 4 d . . . F27 F 0.7813(4) 0.3420(3) 0.5575(4) 0.0352(14) Uiso 0.5000 4 d . . . F28 F 0.7731(6) 0.3164(4) 0.4772(5) 0.060(2) Uiso 0.5000 4 d . . . F29 F 0.7697(5) 0.3458(3) 0.8236(4) 0.0427(17) Uiso 0.5000 4 d . . . F30 F 0.6592(5) 0.3661(3) 0.8532(4) 0.0403(18) Uiso 0.5000 4 d . . . F31 F 0.6548(9) -0.0660(5) 0.5654(7) 0.035(3) Uiso 0.2500 4 d . . . F32 F 0.5607(9) -0.0510(5) 0.5819(7) 0.033(3) Uiso 0.2500 4 d . . . C1 C 0.7040(3) 0.16203(18) 0.1762(3) 0.0216(9) Uani 1.0 4 d . . . C2 C 0.7679(3) 0.19906(18) 0.1632(3) 0.0230(9) Uani 1.0 4 d . . . C3 C 0.7468(4) 0.2566(2) 0.1497(4) 0.0415(14) Uani 1.0 4 d . . . C4 C 0.8629(3) 0.18202(17) 0.1678(3) 0.0213(9) Uani 1.0 4 d . . . C5 C 0.9337(3) 0.21869(18) 0.1802(3) 0.0250(10) Uani 1.0 4 d . . . C6 C 1.0214(3) 0.20145(19) 0.1887(3) 0.0275(10) Uani 1.0 4 d . . . C7 C 1.0409(3) 0.1476(2) 0.1843(3) 0.0261(10) Uani 1.0 4 d . . . C8 C 0.9723(3) 0.11080(19) 0.1708(3) 0.0234(10) Uani 1.0 4 d . . . C9 C 0.8828(3) 0.12726(17) 0.1632(3) 0.0204(9) Uani 1.0 4 d . . . C10 C 0.6056(3) 0.16853(17) 0.1771(3) 0.0208(9) Uani 1.0 4 d . . . C11 C 0.5617(3) 0.14355(19) 0.2338(3) 0.0276(10) Uani 1.0 4 d . . . C12 C 0.4701(3) 0.1482(2) 0.2398(3) 0.0336(12) Uani 1.0 4 d . . . C13 C 0.4196(3) 0.1767(2) 0.1880(3) 0.0311(11) Uani 1.0 4 d . . . C14 C 0.4616(3) 0.2022(2) 0.1313(3) 0.0336(12) Uani 1.0 4 d . . . C15 C 0.5535(3) 0.19855(19) 0.1260(3) 0.0273(10) Uani 1.0 4 d . . . C16 C 0.8147(3) 0.07581(19) 0.0225(3) 0.0232(10) Uani 1.0 4 d . . . C17 C 0.8162(3) 0.02369(18) 0.0542(3) 0.0228(10) Uani 1.0 4 d . . . C18 C 0.7234(3) 0.00915(19) 0.0681(3) 0.0266(10) Uani 1.0 4 d . . . C19 C 0.6696(3) 0.0526(2) 0.0511(3) 0.0278(11) Uani 1.0 4 d . . . C20 C 0.7260(3) 0.0946(2) 0.0232(3) 0.0286(11) Uani 1.0 4 d . . . C21 C 0.8925(4) 0.1033(2) -0.0107(3) 0.0329(12) Uani 1.0 4 d . . . C22 C 0.8932(3) -0.0141(2) 0.0503(3) 0.0316(11) Uani 1.0 4 d . . . C23 C 0.6951(4) -0.0464(2) 0.0872(4) 0.0392(13) Uani 1.0 4 d . . . C24 C 0.5687(3) 0.0561(3) 0.0536(4) 0.0403(14) Uani 1.0 4 d . . . C25 C 0.6932(4) 0.1463(3) -0.0109(3) 0.0385(13) Uani 1.0 4 d . . . C26 C 0.7257(3) -0.01404(18) 0.2737(3) 0.0224(9) Uani 1.0 4 d . . . C27 C 0.6359(3) -0.01011(19) 0.2490(3) 0.0269(10) Uani 1.0 4 d . . . C28 C 0.5743(4) -0.0490(3) 0.2678(3) 0.0379(13) Uani 1.0 4 d . . . C29 C 0.6035(4) -0.0913(3) 0.3110(4) 0.0420(14) Uani 1.0 4 d . . . C30 C 0.6923(4) -0.0958(3) 0.3362(4) 0.0430(14) Uani 1.0 4 d . . . C31 C 0.7536(3) -0.05657(19) 0.3175(3) 0.0312(11) Uani 1.0 4 d . . . C32 C 0.9123(3) 0.01740(18) 0.2830(3) 0.0228(9) Uani 1.0 4 d . . . C33 C 0.9536(3) -0.01874(19) 0.2379(3) 0.0299(11) Uani 1.0 4 d . . . C34 C 1.0402(3) -0.0363(2) 0.2548(4) 0.0363(13) Uani 1.0 4 d . . . C35 C 1.0861(3) -0.0185(2) 0.3172(4) 0.0387(14) Uani 1.0 4 d . . . C36 C 1.0452(4) 0.0162(3) 0.3639(4) 0.0439(14) Uani 1.0 4 d . . . C37 C 0.9579(3) 0.0345(2) 0.3468(3) 0.0318(11) Uani 1.0 4 d . . . C38 C 0.7740(3) 0.08837(17) 0.3284(3) 0.0222(9) Uani 1.0 4 d . . . C39 C 0.8215(4) 0.1368(2) 0.3346(3) 0.0279(10) Uani 1.0 4 d . . . C40 C 0.7968(4) 0.1746(3) 0.3844(3) 0.0401(13) Uani 1.0 4 d . . . C41 C 0.7253(4) 0.1654(3) 0.4290(3) 0.0406(13) Uani 1.0 4 d . . . C42 C 0.6805(4) 0.1175(3) 0.4246(3) 0.0345(12) Uani 1.0 4 d . . . C43 C 0.7046(3) 0.0789(2) 0.3749(3) 0.0271(10) Uani 1.0 4 d . . . C44 C 0.6977(3) 0.09967(17) 0.6939(3) 0.0195(9) Uani 1.0 4 d . . . C45 C 0.6779(3) 0.06842(18) 0.6314(3) 0.0230(10) Uani 1.0 4 d . . . C46 C 0.6664(3) 0.0135(2) 0.6346(3) 0.0309(11) Uani 1.0 4 d . . . C47 C 0.6748(3) -0.01330(19) 0.7012(3) 0.0311(11) Uani 1.0 4 d . . . C48 C 0.6956(3) 0.01632(19) 0.7639(3) 0.0283(10) Uani 1.0 4 d . . . C49 C 0.7067(3) 0.07159(18) 0.7603(3) 0.0239(10) Uani 1.0 4 d . . . C50 C 0.6471(5) -0.0176(3) 0.5654(4) 0.0524(17) Uani 1.0 4 d . . . C51 C 0.7061(5) -0.0107(3) 0.8367(4) 0.0467(15) Uani 1.0 4 d . . . C52 C 0.8305(3) 0.16611(16) 0.6888(3) 0.0169(8) Uani 1.0 4 d . . . C53 C 0.8701(3) 0.15367(17) 0.6225(3) 0.0205(9) Uani 1.0 4 d . . . C54 C 0.9630(3) 0.14988(19) 0.6175(3) 0.0238(10) Uani 1.0 4 d . . . C55 C 1.0200(3) 0.15933(18) 0.6786(3) 0.0228(9) Uani 1.0 4 d . . . C56 C 0.9829(3) 0.17218(19) 0.7440(3) 0.0236(10) Uani 1.0 4 d . . . C57 C 0.8898(3) 0.17478(18) 0.7487(3) 0.0219(9) Uani 1.0 4 d . . . C58 C 1.0013(4) 0.1364(3) 0.5457(3) 0.0355(13) Uani 1.0 4 d . . . C59 C 1.0425(3) 0.1819(3) 0.8109(3) 0.0338(12) Uani 1.0 4 d . . . C60 C 0.6726(3) 0.19609(17) 0.6224(3) 0.0175(9) Uani 1.0 4 d . . . C61 C 0.5875(3) 0.18318(17) 0.5901(3) 0.0197(9) Uani 1.0 4 d . . . C62 C 0.5432(3) 0.21580(18) 0.5383(3) 0.0202(9) Uani 1.0 4 d . . . C63 C 0.5815(3) 0.26280(18) 0.5164(3) 0.0219(9) Uani 1.0 4 d . . . C64 C 0.6654(3) 0.27676(17) 0.5468(3) 0.0201(9) Uani 1.0 4 d . . . C65 C 0.7098(3) 0.24366(17) 0.5977(3) 0.0187(9) Uani 1.0 4 d . . . C66 C 0.4542(3) 0.19982(19) 0.5036(3) 0.0261(10) Uani 1.0 4 d . . . C67 C 0.7078(3) 0.32694(19) 0.5212(3) 0.0265(10) Uani 1.0 4 d . . . C68 C 0.6805(3) 0.19436(16) 0.7628(3) 0.0177(8) Uani 1.0 4 d . . . C69 C 0.6006(3) 0.17726(17) 0.7931(3) 0.0206(9) Uani 1.0 4 d . . . C70 C 0.5588(3) 0.20676(18) 0.8465(3) 0.0219(9) Uani 1.0 4 d . . . C71 C 0.5944(3) 0.25420(19) 0.8720(3) 0.0243(10) Uani 1.0 4 d . . . C72 C 0.6734(3) 0.27234(18) 0.8429(3) 0.0231(9) Uani 1.0 4 d . . . C73 C 0.7151(3) 0.24277(17) 0.7900(3) 0.0198(9) Uani 1.0 4 d . . . C74 C 0.4729(3) 0.1862(2) 0.8755(3) 0.0313(11) Uani 1.0 4 d . . . C75 C 0.7111(3) 0.3247(2) 0.8699(3) 0.0320(12) Uani 1.0 4 d . . . B1 B 0.7203(3) 0.16360(19) 0.6918(3) 0.0181(10) Uani 1.0 4 d . . . H1 H 0.7258 0.1270 0.1863 0.0259 Uiso 1.0 4 calc R . . H3A H 0.7186 0.2715 0.1925 0.0498 Uiso 1.0 4 calc R . . H3B H 0.7057 0.2600 0.1062 0.0498 Uiso 1.0 4 calc R . . H3C H 0.8025 0.2761 0.1415 0.0498 Uiso 1.0 4 calc R . . H5 H 0.9208 0.2557 0.1829 0.0300 Uiso 1.0 4 calc R . . H6 H 1.0686 0.2265 0.1975 0.0330 Uiso 1.0 4 calc R . . H7 H 1.1013 0.1358 0.1905 0.0313 Uiso 1.0 4 calc R . . H8 H 0.9865 0.0740 0.1668 0.0280 Uiso 1.0 4 calc R . . H11 H 0.5957 0.1229 0.2690 0.0331 Uiso 1.0 4 calc R . . H12 H 0.4420 0.1317 0.2796 0.0403 Uiso 1.0 4 calc R . . H13 H 0.3562 0.1790 0.1910 0.0373 Uiso 1.0 4 calc R . . H14 H 0.4268 0.2222 0.0960 0.0403 Uiso 1.0 4 calc R . . H15 H 0.5815 0.2165 0.0874 0.0327 Uiso 1.0 4 calc R . . H21A H 0.9025 0.1380 0.0130 0.0394 Uiso 1.0 4 calc R . . H21B H 0.8792 0.1084 -0.0635 0.0394 Uiso 1.0 4 calc R . . H21C H 0.9466 0.0814 -0.0032 0.0394 Uiso 1.0 4 calc R . . H22A H 0.8848 -0.0440 0.0838 0.0379 Uiso 1.0 4 calc R . . H22B H 0.9493 0.0044 0.0646 0.0379 Uiso 1.0 4 calc R . . H22C H 0.8961 -0.0275 -0.0001 0.0379 Uiso 1.0 4 calc R . . H23A H 0.6347 -0.0455 0.1060 0.0471 Uiso 1.0 4 calc R . . H23B H 0.7374 -0.0611 0.1248 0.0471 Uiso 1.0 4 calc R . . H23C H 0.6947 -0.0688 0.0431 0.0471 Uiso 1.0 4 calc R . . H24A H 0.5465 0.0253 0.0804 0.0484 Uiso 1.0 4 calc R . . H24B H 0.5417 0.0562 0.0034 0.0484 Uiso 1.0 4 calc R . . H24C H 0.5525 0.0890 0.0787 0.0484 Uiso 1.0 4 calc R . . H25A H 0.6359 0.1563 0.0093 0.0462 Uiso 1.0 4 calc R . . H25B H 0.6849 0.1419 -0.0643 0.0462 Uiso 1.0 4 calc R . . H25C H 0.7376 0.1744 0.0001 0.0462 Uiso 1.0 4 calc R . . H27 H 0.6166 0.0192 0.2191 0.0322 Uiso 1.0 4 calc R . . H28 H 0.5130 -0.0463 0.2512 0.0455 Uiso 1.0 4 calc R . . H29 H 0.5617 -0.1180 0.3237 0.0504 Uiso 1.0 4 calc R . . H30 H 0.7114 -0.1252 0.3658 0.0515 Uiso 1.0 4 calc R . . H31 H 0.8146 -0.0591 0.3349 0.0374 Uiso 1.0 4 calc R . . H33 H 0.9220 -0.0316 0.1949 0.0358 Uiso 1.0 4 calc R . . H34 H 1.0679 -0.0607 0.2231 0.0435 Uiso 1.0 4 calc R . . H35 H 1.1460 -0.0300 0.3283 0.0465 Uiso 1.0 4 calc R . . H36 H 1.0764 0.0277 0.4079 0.0527 Uiso 1.0 4 calc R . . H37 H 0.9301 0.0585 0.3788 0.0382 Uiso 1.0 4 calc R . . H39 H 0.8705 0.1434 0.3044 0.0334 Uiso 1.0 4 calc R . . H40 H 0.8289 0.2073 0.3885 0.0481 Uiso 1.0 4 calc R . . H41 H 0.7076 0.1920 0.4623 0.0487 Uiso 1.0 4 calc R . . H42 H 0.6326 0.1109 0.4557 0.0413 Uiso 1.0 4 calc R . . H43 H 0.6737 0.0457 0.3727 0.0325 Uiso 1.0 4 calc R . . H45 H 0.6720 0.0855 0.5849 0.0276 Uiso 1.0 4 calc R . . H47 H 0.6665 -0.0508 0.7037 0.0373 Uiso 1.0 4 calc R . . H49 H 0.7208 0.0907 0.8044 0.0287 Uiso 1.0 4 calc R . . H53 H 0.8324 0.1476 0.5797 0.0246 Uiso 1.0 4 calc R . . H55 H 1.0833 0.1570 0.6754 0.0273 Uiso 1.0 4 calc R . . H57 H 0.8661 0.1828 0.7949 0.0262 Uiso 1.0 4 calc R . . H61 H 0.5593 0.1511 0.6043 0.0237 Uiso 1.0 4 calc R . . H63 H 0.5510 0.2852 0.4813 0.0262 Uiso 1.0 4 calc R . . H65 H 0.7679 0.2537 0.6167 0.0224 Uiso 1.0 4 calc R . . H69 H 0.5743 0.1446 0.7767 0.0248 Uiso 1.0 4 calc R . . H71 H 0.5659 0.2741 0.9085 0.0292 Uiso 1.0 4 calc R . . H73 H 0.7693 0.2559 0.7716 0.0237 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.01585(15) 0.01584(17) 0.02065(18) -0.00092(12) 0.00190(11) -0.00164(14) P1 0.0182(5) 0.0157(6) 0.0223(6) -0.0002(4) 0.0016(4) 0.0000(5) F1 0.099(3) 0.037(2) 0.047(3) -0.0030(19) -0.032(2) -0.0062(18) F4 0.269(8) 0.024(3) 0.058(3) -0.018(4) -0.047(4) 0.020(2) F5 0.109(4) 0.071(3) 0.051(3) -0.021(3) -0.035(3) 0.028(3) F6 0.119(4) 0.169(6) 0.072(4) 0.023(4) 0.043(3) 0.065(4) F7 0.065(3) 0.322(10) 0.039(3) 0.096(5) 0.004(2) -0.039(4) F8 0.094(4) 0.165(6) 0.060(3) -0.027(4) 0.032(3) -0.064(4) F9 0.299(9) 0.094(4) 0.083(4) 0.053(5) 0.134(5) 0.044(4) F11 0.082(3) 0.078(3) 0.034(2) -0.028(3) -0.0284(18) 0.020(2) F12 0.150(5) 0.048(3) 0.073(3) -0.009(3) -0.071(3) -0.011(3) F13 0.0380(17) 0.069(3) 0.048(2) -0.0098(16) -0.0099(15) -0.0266(19) F14 0.0286(15) 0.067(3) 0.052(2) -0.0195(15) -0.0104(14) 0.0251(18) F15 0.0293(15) 0.0367(19) 0.086(3) 0.0020(13) -0.0259(16) 0.0113(19) F18 0.048(2) 0.042(3) 0.179(6) -0.0033(17) -0.014(3) 0.061(3) F19 0.0447(18) 0.043(2) 0.076(3) -0.0064(15) 0.0261(18) 0.0143(19) F20 0.0517(19) 0.068(3) 0.048(2) -0.0187(18) 0.0329(17) -0.0200(19) F21 0.0215(14) 0.099(3) 0.054(3) -0.0082(16) -0.0020(14) 0.022(3) F23 0.072(3) 0.051(3) 0.052(3) -0.0058(18) -0.0242(18) -0.0195(19) C1 0.022(2) 0.017(3) 0.026(3) 0.0053(16) 0.0019(17) -0.0040(18) C2 0.028(2) 0.016(3) 0.025(3) 0.0011(17) 0.0001(18) -0.0009(18) C3 0.033(3) 0.020(3) 0.072(5) 0.005(2) 0.006(3) 0.008(3) C4 0.023(2) 0.019(3) 0.022(3) -0.0018(17) 0.0026(17) -0.0016(18) C5 0.030(3) 0.017(3) 0.028(3) -0.0071(18) 0.0024(19) 0.0011(19) C6 0.026(2) 0.027(3) 0.029(3) -0.0103(19) 0.0002(19) 0.004(2) C7 0.0179(19) 0.035(3) 0.026(3) -0.0046(18) -0.0009(17) 0.004(2) C8 0.0184(19) 0.024(3) 0.028(3) -0.0025(17) 0.0032(17) 0.0041(19) C9 0.0164(18) 0.021(3) 0.024(3) -0.0035(16) 0.0020(16) -0.0019(18) C10 0.0211(19) 0.017(3) 0.024(3) 0.0023(16) -0.0013(17) -0.0026(18) C11 0.025(3) 0.026(3) 0.032(3) 0.0027(18) -0.0017(19) 0.006(2) C12 0.027(3) 0.037(3) 0.037(3) 0.000(2) 0.006(2) 0.006(3) C13 0.020(2) 0.030(3) 0.043(3) 0.0058(18) 0.002(2) 0.001(3) C14 0.030(3) 0.034(3) 0.036(3) 0.007(2) -0.004(2) -0.001(3) C15 0.026(2) 0.023(3) 0.033(3) 0.0067(18) 0.0029(19) 0.001(2) C16 0.029(3) 0.028(3) 0.013(2) -0.0045(18) 0.0034(17) -0.0049(18) C17 0.025(2) 0.024(3) 0.020(3) -0.0030(17) 0.0041(17) -0.0107(19) C18 0.028(3) 0.029(3) 0.022(3) -0.0049(19) 0.0027(18) -0.011(2) C19 0.026(3) 0.033(3) 0.024(3) -0.0054(19) -0.0007(18) -0.012(2) C20 0.029(3) 0.036(3) 0.020(3) 0.003(2) -0.0006(19) -0.007(2) C21 0.040(3) 0.033(3) 0.026(3) -0.009(3) 0.006(2) -0.001(3) C22 0.031(3) 0.034(3) 0.030(3) 0.005(2) 0.005(2) -0.007(3) C23 0.046(3) 0.028(3) 0.045(4) -0.014(3) 0.017(3) -0.013(3) C24 0.027(3) 0.047(4) 0.047(4) -0.005(3) -0.007(3) -0.018(3) C25 0.048(3) 0.041(4) 0.026(3) 0.010(3) -0.005(3) 0.001(3) C26 0.023(2) 0.020(3) 0.024(3) 0.0014(17) 0.0039(17) -0.0026(18) C27 0.026(3) 0.025(3) 0.029(3) -0.0041(18) 0.0024(19) 0.005(2) C28 0.029(3) 0.045(4) 0.039(4) -0.009(3) 0.002(3) 0.003(3) C29 0.040(3) 0.038(4) 0.049(4) -0.013(3) 0.009(3) 0.008(3) C30 0.043(3) 0.029(3) 0.057(4) -0.003(3) 0.006(3) 0.019(3) C31 0.029(3) 0.022(3) 0.042(3) -0.0015(19) 0.004(2) 0.007(3) C32 0.0196(19) 0.021(3) 0.028(3) -0.0020(17) 0.0028(17) 0.0023(19) C33 0.034(3) 0.022(3) 0.034(3) 0.0027(19) 0.005(2) -0.000(2) C34 0.031(3) 0.026(3) 0.052(4) 0.009(2) 0.007(3) -0.000(3) C35 0.020(3) 0.027(3) 0.069(4) 0.0021(19) -0.000(3) 0.008(3) C36 0.029(3) 0.044(4) 0.058(4) 0.005(3) -0.014(3) -0.002(3) C37 0.033(3) 0.032(3) 0.029(3) 0.007(2) -0.005(2) -0.003(3) C38 0.029(3) 0.018(3) 0.019(3) 0.0072(17) -0.0036(17) 0.0009(17) C39 0.040(3) 0.027(3) 0.016(3) -0.001(2) -0.0024(19) 0.0025(19) C40 0.064(4) 0.025(3) 0.031(3) -0.003(3) 0.001(3) -0.009(3) C41 0.056(4) 0.038(4) 0.027(3) 0.015(3) 0.002(3) -0.010(3) C42 0.039(3) 0.042(4) 0.023(3) 0.012(3) 0.005(2) -0.003(3) C43 0.027(2) 0.032(3) 0.022(3) 0.0019(19) -0.0005(18) -0.001(2) C44 0.0199(19) 0.014(2) 0.025(3) 0.0017(15) -0.0012(17) -0.0012(17) C45 0.023(2) 0.020(3) 0.025(3) 0.0035(17) -0.0053(17) 0.0003(18) C46 0.034(3) 0.026(3) 0.032(3) 0.003(2) -0.008(2) -0.002(3) C47 0.036(3) 0.014(3) 0.043(3) -0.0007(19) -0.010(3) 0.002(2) C48 0.030(3) 0.025(3) 0.030(3) -0.0003(19) -0.0021(19) 0.006(2) C49 0.025(2) 0.022(3) 0.024(3) -0.0037(17) -0.0014(18) 0.0007(19) C50 0.079(5) 0.019(3) 0.056(4) 0.004(3) -0.029(4) -0.009(3) C51 0.068(4) 0.032(4) 0.040(4) -0.007(3) -0.006(3) 0.016(3) C52 0.0166(18) 0.015(2) 0.019(2) 0.0011(15) 0.0007(15) 0.0012(16) C53 0.0206(19) 0.021(3) 0.020(3) -0.0008(16) -0.0004(16) 0.0001(18) C54 0.023(2) 0.027(3) 0.022(3) 0.0026(18) 0.0042(17) 0.0074(19) C55 0.0181(19) 0.025(3) 0.025(3) 0.0018(17) -0.0008(17) 0.0042(19) C56 0.021(2) 0.027(3) 0.023(3) 0.0032(17) -0.0030(17) 0.0029(19) C57 0.0210(19) 0.022(3) 0.023(3) 0.0019(17) -0.0014(17) 0.0032(18) C58 0.028(3) 0.056(4) 0.022(3) 0.003(3) 0.006(2) -0.001(3) C59 0.025(3) 0.050(4) 0.026(3) -0.008(3) -0.0006(19) -0.005(3) C60 0.0167(18) 0.017(3) 0.019(2) 0.0021(15) 0.0034(16) -0.0019(17) C61 0.0192(19) 0.018(3) 0.022(3) 0.0005(16) 0.0027(16) -0.0024(18) C62 0.0178(18) 0.022(3) 0.020(3) 0.0018(16) -0.0017(16) 0.0004(18) C63 0.023(2) 0.021(3) 0.021(3) 0.0040(17) -0.0033(17) 0.0017(18) C64 0.0225(19) 0.015(3) 0.022(3) 0.0001(16) 0.0009(17) -0.0014(17) C65 0.0179(18) 0.019(3) 0.019(3) 0.0020(16) 0.0010(16) -0.0004(17) C66 0.021(2) 0.025(3) 0.031(3) -0.0011(17) -0.0076(18) 0.004(2) C67 0.029(3) 0.022(3) 0.027(3) -0.0014(18) -0.0041(19) 0.004(2) C68 0.0177(18) 0.014(2) 0.021(3) 0.0042(15) -0.0038(16) 0.0017(17) C69 0.0196(19) 0.018(3) 0.024(3) 0.0005(16) -0.0007(17) 0.0045(18) C70 0.022(2) 0.024(3) 0.020(3) 0.0051(17) 0.0030(17) 0.0025(18) C71 0.023(2) 0.026(3) 0.024(3) 0.0038(17) 0.0017(18) -0.0038(19) C72 0.025(2) 0.024(3) 0.020(3) 0.0028(17) -0.0016(17) -0.0043(19) C73 0.0181(18) 0.019(3) 0.022(3) 0.0039(16) 0.0004(16) 0.0009(18) C74 0.031(3) 0.033(3) 0.030(3) -0.000(2) 0.007(2) 0.002(3) C75 0.027(3) 0.027(3) 0.042(3) -0.0004(19) 0.004(2) -0.013(3) B1 0.019(2) 0.017(3) 0.018(3) -0.0009(17) -0.0001(18) -0.0003(19) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh1 P1 2.3400(12) yes . . Rh1 C1 2.467(5) yes . . Rh1 C9 2.032(4) yes . . Rh1 C16 2.217(5) yes . . Rh1 C17 2.168(5) yes . . Rh1 C18 2.282(5) yes . . Rh1 C19 2.288(5) yes . . Rh1 C20 2.228(5) yes . . P1 C26 1.822(5) yes . . P1 C32 1.821(4) yes . . P1 C38 1.830(5) yes . . F1 C50 1.298(8) yes . . F2 F3 1.728(13) yes . . F2 F25 0.866(14) yes . . F2 F31 1.031(17) yes . . F2 C50 1.240(12) yes . . F3 F31 0.787(17) yes . . F3 F32 0.724(16) yes . . F3 C50 1.304(11) yes . . F4 C51 1.301(8) yes . . F5 C51 1.307(8) yes . . F6 C51 1.339(9) yes . . F7 C58 1.258(7) yes . . F8 C58 1.320(8) yes . . F9 C58 1.267(8) yes . . F10 F26 0.735(11) yes . . F10 C59 1.323(8) yes . . F11 C59 1.316(7) yes . . F12 C59 1.317(8) yes . . F13 C66 1.335(6) yes . . F14 C66 1.331(6) yes . . F15 C66 1.330(6) yes . . F16 F27 0.717(10) yes . . F16 C67 1.352(8) yes . . F17 F28 0.767(11) yes . . F17 C67 1.371(9) yes . . F18 C67 1.293(6) yes . . F19 C74 1.339(7) yes . . F20 C74 1.330(7) yes . . F21 C74 1.332(6) yes . . F22 F29 0.603(10) yes . . F22 C75 1.350(8) yes . . F23 C75 1.335(7) yes . . F24 F30 0.498(11) yes . . F24 C75 1.365(8) yes . . F25 C50 1.519(11) yes . . F26 C59 1.389(8) yes . . F27 F28 1.597(11) yes . . F27 C67 1.307(8) yes . . F28 C67 1.319(10) yes . . F29 C75 1.353(9) yes . . F30 C75 1.322(9) yes . . F31 F32 1.498(19) yes . . F31 C50 1.220(14) yes . . F32 C50 1.578(14) yes . . C1 C2 1.360(7) yes . . C1 C10 1.477(6) yes . . C2 C3 1.495(7) yes . . C2 C4 1.477(6) yes . . C4 C5 1.410(6) yes . . C4 C9 1.409(6) yes . . C5 C6 1.379(7) yes . . C6 C7 1.384(7) yes . . C7 C8 1.390(7) yes . . C8 C9 1.396(6) yes . . C10 C11 1.399(7) yes . . C10 C15 1.400(7) yes . . C11 C12 1.381(7) yes . . C12 C13 1.377(7) yes . . C13 C14 1.390(8) yes . . C14 C15 1.381(7) yes . . C16 C17 1.429(7) yes . . C16 C20 1.404(7) yes . . C16 C21 1.503(7) yes . . C17 C18 1.466(6) yes . . C17 C22 1.494(7) yes . . C18 C19 1.379(7) yes . . C18 C23 1.502(8) yes . . C19 C20 1.455(7) yes . . C19 C24 1.509(7) yes . . C20 C25 1.510(8) yes . . C26 C27 1.393(6) yes . . C26 C31 1.383(7) yes . . C27 C28 1.395(7) yes . . C28 C29 1.378(8) yes . . C29 C30 1.383(8) yes . . C30 C31 1.397(8) yes . . C32 C33 1.388(7) yes . . C32 C37 1.384(7) yes . . C33 C34 1.383(7) yes . . C34 C35 1.371(8) yes . . C35 C36 1.381(9) yes . . C36 C37 1.399(7) yes . . C38 C39 1.408(7) yes . . C38 C43 1.391(7) yes . . C39 C40 1.376(8) yes . . C40 C41 1.392(8) yes . . C41 C42 1.373(8) yes . . C42 C43 1.386(8) yes . . C44 C45 1.401(7) yes . . C44 C49 1.400(7) yes . . C44 B1 1.639(7) yes . . C45 C46 1.390(7) yes . . C46 C47 1.386(8) yes . . C46 C50 1.496(9) yes . . C47 C48 1.386(7) yes . . C48 C49 1.398(7) yes . . C48 C51 1.490(8) yes . . C52 C53 1.407(6) yes . . C52 C57 1.385(6) yes . . C52 B1 1.648(6) yes . . C53 C54 1.396(6) yes . . C54 C55 1.385(6) yes . . C54 C58 1.491(7) yes . . C55 C56 1.378(7) yes . . C56 C57 1.398(6) yes . . C56 C59 1.490(7) yes . . C60 C61 1.408(6) yes . . C60 C65 1.400(6) yes . . C60 B1 1.635(7) yes . . C61 C62 1.389(6) yes . . C62 C63 1.377(7) yes . . C62 C66 1.495(6) yes . . C63 C64 1.386(6) yes . . C64 C65 1.387(6) yes . . C64 C67 1.494(7) yes . . C68 C69 1.405(6) yes . . C68 C73 1.400(6) yes . . C68 B1 1.642(7) yes . . C69 C70 1.394(7) yes . . C70 C71 1.374(7) yes . . C70 C74 1.502(7) yes . . C71 C72 1.391(6) yes . . C72 C73 1.389(6) yes . . C72 C75 1.502(7) yes . . Rh1 H1 1.694 no . . C1 H1 0.950 no . . C3 H3A 0.980 no . . C3 H3B 0.980 no . . C3 H3C 0.980 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C21 H21A 0.980 no . . C21 H21B 0.980 no . . C21 H21C 0.980 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . C24 H24A 0.980 no . . C24 H24B 0.980 no . . C24 H24C 0.980 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C45 H45 0.950 no . . C47 H47 0.950 no . . C49 H49 0.950 no . . C53 H53 0.950 no . . C55 H55 0.950 no . . C57 H57 0.950 no . . C61 H61 0.950 no . . C63 H63 0.950 no . . C65 H65 0.950 no . . C69 H69 0.950 no . . C71 H71 0.950 no . . C73 H73 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Rh1 C1 97.56(11) yes . . . P1 Rh1 C9 87.55(13) yes . . . P1 Rh1 C16 145.24(12) yes . . . P1 Rh1 C17 110.93(12) yes . . . P1 Rh1 C18 103.80(12) yes . . . P1 Rh1 C19 125.97(13) yes . . . P1 Rh1 C20 163.38(14) yes . . . C1 Rh1 C9 77.17(15) yes . . . C1 Rh1 C16 115.56(17) yes . . . C1 Rh1 C17 151.17(16) yes . . . C1 Rh1 C18 131.33(15) yes . . . C1 Rh1 C19 97.88(16) yes . . . C1 Rh1 C20 88.87(17) yes . . . C9 Rh1 C16 89.71(17) yes . . . C9 Rh1 C17 107.46(17) yes . . . C9 Rh1 C18 145.81(17) yes . . . C9 Rh1 C19 146.42(18) yes . . . C9 Rh1 C20 108.88(18) yes . . . C16 Rh1 C17 38.01(17) yes . . . C16 Rh1 C18 62.55(17) yes . . . C16 Rh1 C19 62.12(16) yes . . . C16 Rh1 C20 36.82(17) yes . . . C17 Rh1 C18 38.35(16) yes . . . C17 Rh1 C19 62.10(16) yes . . . C17 Rh1 C20 62.51(18) yes . . . C18 Rh1 C19 35.13(17) yes . . . C18 Rh1 C20 61.14(18) yes . . . C19 Rh1 C20 37.55(18) yes . . . Rh1 P1 C26 113.91(15) yes . . . Rh1 P1 C32 118.42(16) yes . . . Rh1 P1 C38 112.07(15) yes . . . C26 P1 C32 104.9(2) yes . . . C26 P1 C38 101.8(2) yes . . . C32 P1 C38 104.0(2) yes . . . F3 F2 F25 135.3(11) yes . . . F3 F2 F31 15.8(8) yes . . . F3 F2 C50 48.8(5) yes . . . F25 F2 F31 150.1(14) yes . . . F25 F2 C50 90.5(11) yes . . . F31 F2 C50 64.2(9) yes . . . F2 F3 F31 20.8(10) yes . . . F2 F3 F32 143.3(14) yes . . . F2 F3 C50 45.7(6) yes . . . F31 F3 F32 164.2(18) yes . . . F31 F3 C50 66.1(11) yes . . . F32 F3 C50 98.1(13) yes . . . F26 F10 C59 79.3(8) yes . . . F27 F16 C67 70.9(8) yes . . . F28 F17 C67 69.7(9) yes . . . F29 F22 C75 77.4(9) yes . . . F30 F24 C75 74.4(12) yes . . . F2 F25 C50 54.7(8) yes . . . F10 F26 C59 69.4(8) yes . . . F16 F27 F28 129.4(9) yes . . . F16 F27 C67 77.8(8) yes . . . F28 F27 C67 52.9(5) yes . . . F17 F28 F27 122.3(10) yes . . . F17 F28 C67 77.2(9) yes . . . F27 F28 C67 52.2(5) yes . . . F22 F29 C75 76.8(10) yes . . . F24 F30 C75 84.3(12) yes . . . F2 F31 F3 143.4(17) yes . . . F2 F31 F32 135.8(13) yes . . . F2 F31 C50 66.2(10) yes . . . F3 F31 F32 7.6(9) yes . . . F3 F31 C50 77.7(12) yes . . . F32 F31 C50 70.2(9) yes . . . F3 F32 F31 8.3(10) yes . . . F3 F32 C50 54.9(11) yes . . . F31 F32 C50 46.7(7) yes . . . Rh1 C1 C2 102.1(3) yes . . . Rh1 C1 C10 123.1(3) yes . . . C2 C1 C10 129.2(4) yes . . . C1 C2 C3 123.0(4) yes . . . C1 C2 C4 118.1(4) yes . . . C3 C2 C4 118.8(4) yes . . . C2 C4 C5 121.9(4) yes . . . C2 C4 C9 118.9(4) yes . . . C5 C4 C9 119.1(4) yes . . . C4 C5 C6 120.8(5) yes . . . C5 C6 C7 120.0(4) yes . . . C6 C7 C8 120.3(4) yes . . . C7 C8 C9 120.7(5) yes . . . Rh1 C9 C4 115.6(3) yes . . . Rh1 C9 C8 125.1(4) yes . . . C4 C9 C8 119.1(4) yes . . . C1 C10 C11 117.4(4) yes . . . C1 C10 C15 124.7(4) yes . . . C11 C10 C15 117.8(4) yes . . . C10 C11 C12 121.5(5) yes . . . C11 C12 C13 119.9(5) yes . . . C12 C13 C14 119.7(5) yes . . . C13 C14 C15 120.6(5) yes . . . C10 C15 C14 120.4(5) yes . . . Rh1 C16 C17 69.2(3) yes . . . Rh1 C16 C20 72.0(3) yes . . . Rh1 C16 C21 127.6(3) yes . . . C17 C16 C20 107.3(4) yes . . . C17 C16 C21 125.9(4) yes . . . C20 C16 C21 126.6(5) yes . . . Rh1 C17 C16 72.8(3) yes . . . Rh1 C17 C18 75.0(3) yes . . . Rh1 C17 C22 132.5(4) yes . . . C16 C17 C18 107.6(4) yes . . . C16 C17 C22 123.9(4) yes . . . C18 C17 C22 125.8(4) yes . . . Rh1 C18 C17 66.6(3) yes . . . Rh1 C18 C19 72.7(3) yes . . . Rh1 C18 C23 132.3(4) yes . . . C17 C18 C19 107.9(4) yes . . . C17 C18 C23 123.3(4) yes . . . C19 C18 C23 128.2(5) yes . . . Rh1 C19 C18 72.2(3) yes . . . Rh1 C19 C20 69.0(3) yes . . . Rh1 C19 C24 128.4(4) yes . . . C18 C19 C20 108.1(4) yes . . . C18 C19 C24 127.4(5) yes . . . C20 C19 C24 124.4(5) yes . . . Rh1 C20 C16 71.1(3) yes . . . Rh1 C20 C19 73.4(3) yes . . . Rh1 C20 C25 128.9(4) yes . . . C16 C20 C19 108.8(5) yes . . . C16 C20 C25 124.7(5) yes . . . C19 C20 C25 125.8(5) yes . . . P1 C26 C27 118.2(4) yes . . . P1 C26 C31 121.7(4) yes . . . C27 C26 C31 119.8(5) yes . . . C26 C27 C28 120.3(5) yes . . . C27 C28 C29 119.2(5) yes . . . C28 C29 C30 121.3(6) yes . . . C29 C30 C31 119.3(5) yes . . . C26 C31 C30 120.1(5) yes . . . P1 C32 C33 118.9(4) yes . . . P1 C32 C37 122.2(4) yes . . . C33 C32 C37 119.0(4) yes . . . C32 C33 C34 120.9(5) yes . . . C33 C34 C35 120.1(5) yes . . . C34 C35 C36 119.9(5) yes . . . C35 C36 C37 120.3(6) yes . . . C32 C37 C36 119.9(5) yes . . . P1 C38 C39 119.2(4) yes . . . P1 C38 C43 121.7(4) yes . . . C39 C38 C43 119.0(5) yes . . . C38 C39 C40 119.8(5) yes . . . C39 C40 C41 120.6(5) yes . . . C40 C41 C42 119.7(5) yes . . . C41 C42 C43 120.5(5) yes . . . C38 C43 C42 120.3(5) yes . . . C45 C44 C49 115.3(4) yes . . . C45 C44 B1 124.3(4) yes . . . C49 C44 B1 120.1(4) yes . . . C44 C45 C46 122.9(5) yes . . . C45 C46 C47 120.7(5) yes . . . C45 C46 C50 120.0(5) yes . . . C47 C46 C50 119.3(5) yes . . . C46 C47 C48 117.9(5) yes . . . C47 C48 C49 121.0(5) yes . . . C47 C48 C51 119.9(5) yes . . . C49 C48 C51 119.1(5) yes . . . C44 C49 C48 122.2(5) yes . . . F1 C50 F2 117.1(7) yes . . . F1 C50 F3 108.7(6) yes . . . F1 C50 F25 93.1(6) yes . . . F1 C50 F31 123.7(8) yes . . . F1 C50 F32 92.8(6) yes . . . F1 C50 C46 114.4(5) yes . . . F2 C50 F3 85.6(7) yes . . . F2 C50 F25 34.8(6) yes . . . F2 C50 F31 49.6(9) yes . . . F2 C50 F32 112.4(8) yes . . . F2 C50 C46 113.5(7) yes . . . F3 C50 F25 118.0(7) yes . . . F3 C50 F31 36.2(8) yes . . . F3 C50 F32 27.0(6) yes . . . F3 C50 C46 114.1(6) yes . . . F25 C50 F31 83.3(8) yes . . . F25 C50 F32 142.8(7) yes . . . F25 C50 C46 106.9(6) yes . . . F31 C50 F32 63.2(9) yes . . . F31 C50 C46 120.3(8) yes . . . F32 C50 C46 103.9(7) yes . . . F4 C51 F5 107.5(6) yes . . . F4 C51 F6 106.5(6) yes . . . F4 C51 C48 114.0(5) yes . . . F5 C51 F6 102.2(6) yes . . . F5 C51 C48 113.8(5) yes . . . F6 C51 C48 111.9(6) yes . . . C53 C52 C57 115.6(4) yes . . . C53 C52 B1 118.9(4) yes . . . C57 C52 B1 125.2(4) yes . . . C52 C53 C54 122.2(4) yes . . . C53 C54 C55 120.3(5) yes . . . C53 C54 C58 119.9(4) yes . . . C55 C54 C58 119.8(4) yes . . . C54 C55 C56 118.6(4) yes . . . C55 C56 C57 120.6(4) yes . . . C55 C56 C59 119.8(4) yes . . . C57 C56 C59 119.6(4) yes . . . C52 C57 C56 122.7(5) yes . . . F7 C58 F8 103.2(6) yes . . . F7 C58 F9 110.5(6) yes . . . F7 C58 C54 114.7(5) yes . . . F8 C58 F9 101.1(5) yes . . . F8 C58 C54 113.1(5) yes . . . F9 C58 C54 113.0(6) yes . . . F10 C59 F11 117.5(5) yes . . . F10 C59 F12 91.8(6) yes . . . F10 C59 F26 31.3(5) yes . . . F10 C59 C56 114.3(5) yes . . . F11 C59 F12 105.1(5) yes . . . F11 C59 F26 93.7(5) yes . . . F11 C59 C56 112.9(5) yes . . . F12 C59 F26 119.2(6) yes . . . F12 C59 C56 113.0(5) yes . . . F26 C59 C56 111.2(5) yes . . . C61 C60 C65 115.2(4) yes . . . C61 C60 B1 123.7(4) yes . . . C65 C60 B1 120.6(4) yes . . . C60 C61 C62 122.3(4) yes . . . C61 C62 C63 120.8(4) yes . . . C61 C62 C66 120.6(4) yes . . . C63 C62 C66 118.6(4) yes . . . C62 C63 C64 118.6(4) yes . . . C63 C64 C65 120.3(4) yes . . . C63 C64 C67 118.4(4) yes . . . C65 C64 C67 121.2(4) yes . . . C60 C65 C64 122.8(4) yes . . . F13 C66 F14 106.3(4) yes . . . F13 C66 F15 105.8(4) yes . . . F13 C66 C62 112.2(4) yes . . . F14 C66 F15 106.1(4) yes . . . F14 C66 C62 113.0(4) yes . . . F15 C66 C62 112.8(4) yes . . . F16 C67 F17 130.4(6) yes . . . F16 C67 F18 94.4(5) yes . . . F16 C67 F27 31.3(4) yes . . . F16 C67 F28 105.5(6) yes . . . F16 C67 C64 110.2(5) yes . . . F17 C67 F18 93.1(5) yes . . . F17 C67 F27 103.9(5) yes . . . F17 C67 F28 33.1(5) yes . . . F17 C67 C64 111.2(5) yes . . . F18 C67 F27 115.7(5) yes . . . F18 C67 F28 120.1(6) yes . . . F18 C67 C64 113.7(4) yes . . . F27 C67 F28 74.9(5) yes . . . F27 C67 C64 116.2(5) yes . . . F28 C67 C64 111.0(5) yes . . . C69 C68 C73 115.4(4) yes . . . C69 C68 B1 120.9(4) yes . . . C73 C68 B1 123.0(4) yes . . . C68 C69 C70 122.1(4) yes . . . C69 C70 C71 121.0(4) yes . . . C69 C70 C74 118.9(4) yes . . . C71 C70 C74 120.1(4) yes . . . C70 C71 C72 118.4(5) yes . . . C71 C72 C73 120.5(4) yes . . . C71 C72 C75 118.2(4) yes . . . C73 C72 C75 121.4(4) yes . . . C68 C73 C72 122.6(4) yes . . . F19 C74 F20 105.9(5) yes . . . F19 C74 F21 106.3(5) yes . . . F19 C74 C70 112.2(4) yes . . . F20 C74 F21 106.4(4) yes . . . F20 C74 C70 113.0(4) yes . . . F21 C74 C70 112.6(4) yes . . . F22 C75 F23 95.3(5) yes . . . F22 C75 F24 126.2(6) yes . . . F22 C75 F29 25.8(4) yes . . . F22 C75 F30 108.4(6) yes . . . F22 C75 C72 112.9(5) yes . . . F23 C75 F24 97.0(5) yes . . . F23 C75 F29 117.0(5) yes . . . F23 C75 F30 112.7(6) yes . . . F23 C75 C72 112.1(5) yes . . . F24 C75 F29 106.8(6) yes . . . F24 C75 F30 21.3(5) yes . . . F24 C75 C72 110.2(5) yes . . . F29 C75 F30 86.4(6) yes . . . F29 C75 C72 112.4(5) yes . . . F30 C75 C72 114.0(5) yes . . . C44 B1 C52 104.1(4) yes . . . C44 B1 C60 115.1(4) yes . . . C44 B1 C68 111.0(4) yes . . . C52 B1 C60 110.5(4) yes . . . C52 B1 C68 114.1(4) yes . . . C60 B1 C68 102.4(4) yes . . . P1 Rh1 H1 82.364 no . . . C1 Rh1 H1 15.519 no . . . C9 Rh1 H1 79.648 no . . . C16 Rh1 H1 131.077 no . . . C17 Rh1 H1 164.788 no . . . C18 Rh1 H1 133.251 no . . . C19 Rh1 H1 104.433 no . . . C20 Rh1 H1 102.648 no . . . Rh1 C1 H1 28.490 no . . . C2 C1 H1 115.424 no . . . C10 C1 H1 115.425 no . . . C2 C3 H3A 109.471 no . . . C2 C3 H3B 109.460 no . . . C2 C3 H3C 109.472 no . . . H3A C3 H3B 109.475 no . . . H3A C3 H3C 109.476 no . . . H3B C3 H3C 109.472 no . . . C4 C5 H5 119.616 no . . . C6 C5 H5 119.617 no . . . C5 C6 H6 120.020 no . . . C7 C6 H6 120.016 no . . . C6 C7 H7 119.863 no . . . C8 C7 H7 119.833 no . . . C7 C8 H8 119.648 no . . . C9 C8 H8 119.632 no . . . C10 C11 H11 119.244 no . . . C12 C11 H11 119.242 no . . . C11 C12 H12 120.069 no . . . C13 C12 H12 120.070 no . . . C12 C13 H13 120.138 no . . . C14 C13 H13 120.127 no . . . C13 C14 H14 119.703 no . . . C15 C14 H14 119.707 no . . . C10 C15 H15 119.787 no . . . C14 C15 H15 119.797 no . . . C16 C21 H21A 109.471 no . . . C16 C21 H21B 109.469 no . . . C16 C21 H21C 109.461 no . . . H21A C21 H21B 109.478 no . . . H21A C21 H21C 109.478 no . . . H21B C21 H21C 109.469 no . . . C17 C22 H22A 109.478 no . . . C17 C22 H22B 109.464 no . . . C17 C22 H22C 109.464 no . . . H22A C22 H22B 109.469 no . . . H22A C22 H22C 109.480 no . . . H22B C22 H22C 109.473 no . . . C18 C23 H23A 109.469 no . . . C18 C23 H23B 109.461 no . . . C18 C23 H23C 109.471 no . . . H23A C23 H23B 109.473 no . . . H23A C23 H23C 109.480 no . . . H23B C23 H23C 109.473 no . . . C19 C24 H24A 109.480 no . . . C19 C24 H24B 109.470 no . . . C19 C24 H24C 109.480 no . . . H24A C24 H24B 109.459 no . . . H24A C24 H24C 109.476 no . . . H24B C24 H24C 109.462 no . . . C20 C25 H25A 109.477 no . . . C20 C25 H25B 109.478 no . . . C20 C25 H25C 109.473 no . . . H25A C25 H25B 109.463 no . . . H25A C25 H25C 109.468 no . . . H25B C25 H25C 109.468 no . . . C26 C27 H27 119.858 no . . . C28 C27 H27 119.854 no . . . C27 C28 H28 120.409 no . . . C29 C28 H28 120.437 no . . . C28 C29 H29 119.345 no . . . C30 C29 H29 119.362 no . . . C29 C30 H30 120.338 no . . . C31 C30 H30 120.331 no . . . C26 C31 H31 119.926 no . . . C30 C31 H31 119.938 no . . . C32 C33 H33 119.576 no . . . C34 C33 H33 119.552 no . . . C33 C34 H34 119.949 no . . . C35 C34 H34 119.949 no . . . C34 C35 H35 120.053 no . . . C36 C35 H35 120.056 no . . . C35 C36 H36 119.875 no . . . C37 C36 H36 119.872 no . . . C32 C37 H37 120.068 no . . . C36 C37 H37 120.067 no . . . C38 C39 H39 120.104 no . . . C40 C39 H39 120.114 no . . . C39 C40 H40 119.716 no . . . C41 C40 H40 119.701 no . . . C40 C41 H41 120.114 no . . . C42 C41 H41 120.139 no . . . C41 C42 H42 119.734 no . . . C43 C42 H42 119.746 no . . . C38 C43 H43 119.875 no . . . C42 C43 H43 119.873 no . . . C44 C45 H45 118.561 no . . . C46 C45 H45 118.577 no . . . C46 C47 H47 121.025 no . . . C48 C47 H47 121.026 no . . . C44 C49 H49 118.880 no . . . C48 C49 H49 118.883 no . . . C52 C53 H53 118.876 no . . . C54 C53 H53 118.876 no . . . C54 C55 H55 120.715 no . . . C56 C55 H55 120.713 no . . . C52 C57 H57 118.667 no . . . C56 C57 H57 118.668 no . . . C60 C61 H61 118.858 no . . . C62 C61 H61 118.860 no . . . C62 C63 H63 120.690 no . . . C64 C63 H63 120.677 no . . . C60 C65 H65 118.596 no . . . C64 C65 H65 118.595 no . . . C68 C69 H69 118.962 no . . . C70 C69 H69 118.982 no . . . C70 C71 H71 120.807 no . . . C72 C71 H71 120.834 no . . . C68 C73 H73 118.688 no . . . C72 C73 H73 118.676 no . . . Rh1 H1 C1 135.991 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Rh1 C1 C2 109.9(2) no . . . . P1 Rh1 C1 C10 -94.6(3) no . . . . C1 Rh1 P1 C26 106.89(11) no . . . . C1 Rh1 P1 C32 -129.10(11) no . . . . C1 Rh1 P1 C38 -8.04(11) no . . . . P1 Rh1 C9 C4 -114.7(3) no . . . . P1 Rh1 C9 C8 69.7(3) no . . . . C9 Rh1 P1 C26 -176.40(13) no . . . . C9 Rh1 P1 C32 -52.40(13) no . . . . C9 Rh1 P1 C38 68.67(13) no . . . . P1 Rh1 C16 C17 34.3(3) no . . . . P1 Rh1 C16 C20 151.59(10) no . . . . P1 Rh1 C16 C21 -85.6(4) no . . . . C16 Rh1 P1 C26 -90.5(2) no . . . . C16 Rh1 P1 C32 33.6(3) no . . . . C16 Rh1 P1 C38 154.6(2) no . . . . P1 Rh1 C17 C16 -159.88(11) no . . . . P1 Rh1 C17 C18 85.89(16) no . . . . P1 Rh1 C17 C22 -39.3(4) no . . . . C17 Rh1 P1 C26 -68.64(13) no . . . . C17 Rh1 P1 C32 55.37(13) no . . . . C17 Rh1 P1 C38 176.44(13) no . . . . P1 Rh1 C18 C17 -106.40(15) no . . . . P1 Rh1 C18 C19 134.56(15) no . . . . P1 Rh1 C18 C23 8.2(4) no . . . . C18 Rh1 P1 C26 -29.04(13) no . . . . C18 Rh1 P1 C32 94.96(13) no . . . . C18 Rh1 P1 C38 -143.97(13) no . . . . P1 Rh1 C19 C18 -58.7(3) no . . . . P1 Rh1 C19 C20 -176.94(8) no . . . . P1 Rh1 C19 C24 65.2(4) no . . . . C19 Rh1 P1 C26 1.39(17) no . . . . C19 Rh1 P1 C32 125.40(16) no . . . . C19 Rh1 P1 C38 -113.53(16) no . . . . C1 Rh1 C9 C4 -16.4(3) no . . . . C1 Rh1 C9 C8 168.0(4) no . . . . C9 Rh1 C1 C2 24.2(3) no . . . . C9 Rh1 C1 C10 179.6(4) no . . . . C1 Rh1 C16 C17 -164.81(14) no . . . . C1 Rh1 C16 C20 -47.5(3) no . . . . C1 Rh1 C16 C21 75.3(4) no . . . . C16 Rh1 C1 C2 -59.2(3) no . . . . C16 Rh1 C1 C10 96.2(3) no . . . . C1 Rh1 C17 C16 29.4(4) no . . . . C1 Rh1 C17 C18 -84.9(4) no . . . . C1 Rh1 C17 C22 149.9(3) no . . . . C17 Rh1 C1 C2 -78.8(4) no . . . . C17 Rh1 C1 C10 76.7(5) no . . . . C1 Rh1 C18 C17 140.24(17) no . . . . C1 Rh1 C18 C19 21.2(3) no . . . . C1 Rh1 C18 C23 -105.1(4) no . . . . C18 Rh1 C1 C2 -134.2(3) no . . . . C18 Rh1 C1 C10 21.3(4) no . . . . C1 Rh1 C19 C18 -164.08(19) no . . . . C1 Rh1 C19 C20 77.72(19) no . . . . C1 Rh1 C19 C24 -40.1(4) no . . . . C19 Rh1 C1 C2 -122.0(3) no . . . . C19 Rh1 C1 C10 33.4(4) no . . . . C1 Rh1 C20 C16 138.3(2) no . . . . C1 Rh1 C20 C19 -104.5(2) no . . . . C1 Rh1 C20 C25 18.4(4) no . . . . C20 Rh1 C1 C2 -85.5(3) no . . . . C20 Rh1 C1 C10 70.0(3) no . . . . C9 Rh1 C16 C17 119.58(18) no . . . . C9 Rh1 C16 C20 -123.1(2) no . . . . C9 Rh1 C16 C21 -0.3(4) no . . . . C16 Rh1 C9 C4 99.9(3) no . . . . C16 Rh1 C9 C8 -75.6(4) no . . . . C9 Rh1 C17 C16 -65.7(2) no . . . . C9 Rh1 C17 C18 -179.97(17) no . . . . C9 Rh1 C17 C22 54.8(4) no . . . . C17 Rh1 C9 C4 134.1(3) no . . . . C17 Rh1 C9 C8 -41.5(4) no . . . . C9 Rh1 C18 C17 0.1(4) no . . . . C9 Rh1 C18 C19 -119.0(3) no . . . . C9 Rh1 C18 C23 114.7(4) no . . . . C18 Rh1 C9 C4 134.1(3) no . . . . C18 Rh1 C9 C8 -41.5(5) no . . . . C9 Rh1 C19 C18 117.3(3) no . . . . C9 Rh1 C19 C20 -0.9(4) no . . . . C9 Rh1 C19 C24 -118.8(4) no . . . . C19 Rh1 C9 C4 68.5(5) no . . . . C19 Rh1 C9 C8 -107.1(4) no . . . . C9 Rh1 C20 C16 62.2(3) no . . . . C9 Rh1 C20 C19 179.46(18) no . . . . C9 Rh1 C20 C25 -57.6(4) no . . . . C20 Rh1 C9 C4 67.9(3) no . . . . C20 Rh1 C9 C8 -107.6(4) no . . . . C16 Rh1 C17 C16 0.00(18) no . . . . C16 Rh1 C17 C18 -114.2(3) no . . . . C16 Rh1 C17 C22 120.6(5) no . . . . C17 Rh1 C16 C17 0.00(18) no . . . . C17 Rh1 C16 C20 117.3(3) no . . . . C17 Rh1 C16 C21 -119.9(5) no . . . . C16 Rh1 C18 C17 39.26(17) no . . . . C16 Rh1 C18 C19 -79.8(2) no . . . . C16 Rh1 C18 C23 153.9(4) no . . . . C18 Rh1 C16 C17 -39.61(17) no . . . . C18 Rh1 C16 C20 77.7(2) no . . . . C18 Rh1 C16 C21 -159.5(4) no . . . . C16 Rh1 C19 C18 81.1(3) no . . . . C16 Rh1 C19 C20 -37.08(18) no . . . . C16 Rh1 C19 C24 -154.9(5) no . . . . C19 Rh1 C16 C17 -79.5(2) no . . . . C19 Rh1 C16 C20 37.82(18) no . . . . C19 Rh1 C16 C21 160.6(4) no . . . . C16 Rh1 C20 C16 -0.0(2) no . . . . C16 Rh1 C20 C19 117.2(4) no . . . . C16 Rh1 C20 C25 -119.8(5) no . . . . C20 Rh1 C16 C17 -117.3(4) no . . . . C20 Rh1 C16 C20 -0.0(3) no . . . . C20 Rh1 C16 C21 122.8(5) no . . . . C17 Rh1 C18 C17 -0.00(19) no . . . . C17 Rh1 C18 C19 -119.0(4) no . . . . C17 Rh1 C18 C23 114.6(5) no . . . . C18 Rh1 C17 C16 114.2(3) no . . . . C18 Rh1 C17 C18 -0.00(19) no . . . . C18 Rh1 C17 C22 -125.2(5) no . . . . C17 Rh1 C19 C18 37.87(19) no . . . . C17 Rh1 C19 C20 -80.3(2) no . . . . C17 Rh1 C19 C24 161.8(5) no . . . . C19 Rh1 C17 C16 79.5(2) no . . . . C19 Rh1 C17 C18 -34.71(17) no . . . . C19 Rh1 C17 C22 -159.9(5) no . . . . C17 Rh1 C20 C16 -38.09(19) no . . . . C17 Rh1 C20 C19 79.1(3) no . . . . C17 Rh1 C20 C25 -157.9(4) no . . . . C20 Rh1 C17 C16 36.90(17) no . . . . C20 Rh1 C17 C18 -77.3(2) no . . . . C20 Rh1 C17 C22 157.5(5) no . . . . C18 Rh1 C19 C18 -0.0(2) no . . . . C18 Rh1 C19 C20 -118.2(4) no . . . . C18 Rh1 C19 C24 124.0(5) no . . . . C19 Rh1 C18 C17 119.0(4) no . . . . C19 Rh1 C18 C19 -0.0(2) no . . . . C19 Rh1 C18 C23 -126.4(5) no . . . . C18 Rh1 C20 C16 -81.8(3) no . . . . C18 Rh1 C20 C19 35.39(18) no . . . . C18 Rh1 C20 C25 158.3(4) no . . . . C20 Rh1 C18 C17 81.2(2) no . . . . C20 Rh1 C18 C19 -37.83(19) no . . . . C20 Rh1 C18 C23 -164.2(4) no . . . . C19 Rh1 C20 C16 -117.2(4) no . . . . C19 Rh1 C20 C19 -0.0(2) no . . . . C19 Rh1 C20 C25 123.0(5) no . . . . C20 Rh1 C19 C18 118.2(4) no . . . . C20 Rh1 C19 C20 -0.0(2) no . . . . C20 Rh1 C19 C24 -117.9(5) no . . . . Rh1 P1 C26 C27 -40.5(4) no . . . . Rh1 P1 C26 C31 146.4(3) no . . . . Rh1 P1 C32 C33 -53.6(4) no . . . . Rh1 P1 C32 C37 125.6(3) no . . . . Rh1 P1 C38 C39 -60.1(3) no . . . . Rh1 P1 C38 C43 115.9(3) no . . . . C26 P1 C32 C33 74.8(4) no . . . . C26 P1 C32 C37 -106.0(4) no . . . . C32 P1 C26 C27 -171.6(3) no . . . . C32 P1 C26 C31 15.3(4) no . . . . C26 P1 C38 C39 177.7(3) no . . . . C26 P1 C38 C43 -6.2(4) no . . . . C38 P1 C26 C27 80.3(4) no . . . . C38 P1 C26 C31 -92.8(4) no . . . . C32 P1 C38 C39 68.9(4) no . . . . C32 P1 C38 C43 -115.0(3) no . . . . C38 P1 C32 C33 -178.7(3) no . . . . C38 P1 C32 C37 0.5(4) no . . . . F3 F2 F25 C50 21.9(10) no . . . . F25 F2 F3 F31 163(3) no . . . . F25 F2 F3 F32 -19(3) no . . . . F25 F2 F3 C50 -29.7(14) no . . . . F3 F2 C50 F1 -108.8(8) no . . . . F3 F2 C50 F3 0.0(4) no . . . . F3 F2 C50 F25 -159.6(8) no . . . . F3 F2 C50 F31 3.8(5) no . . . . F3 F2 C50 F32 -3.1(4) no . . . . F3 F2 C50 C46 114.4(7) no . . . . C50 F2 F3 F31 -167.5(16) no . . . . C50 F2 F3 F32 10.7(14) no . . . . C50 F2 F3 C50 0.0(4) no . . . . F25 F2 F31 F3 -25(5) no . . . . F25 F2 F31 F32 -25(4) no . . . . F25 F2 F31 C50 -35(3) no . . . . F31 F2 F25 C50 31(3) no . . . . F25 F2 C50 F1 50.8(11) no . . . . F25 F2 C50 F3 159.6(9) no . . . . F25 F2 C50 F25 0.0(6) no . . . . F25 F2 C50 F31 163.4(11) no . . . . F25 F2 C50 F32 156.5(8) no . . . . F25 F2 C50 C46 -86.0(10) no . . . . C50 F2 F25 C50 0.0(3) no . . . . F31 F2 C50 F1 -112.5(10) no . . . . F31 F2 C50 F3 -3.8(9) no . . . . F31 F2 C50 F25 -163.4(13) no . . . . F31 F2 C50 F31 0.0(8) no . . . . F31 F2 C50 F32 -6.9(10) no . . . . F31 F2 C50 C46 110.7(10) no . . . . C50 F2 F31 F3 10(3) no . . . . C50 F2 F31 F32 9.7(14) no . . . . C50 F2 F31 C50 -0.0(4) no . . . . F2 F3 F31 F2 0.0(9) no . . . . F2 F3 F31 C50 10(3) no . . . . F2 F3 F32 C50 -7.7(15) no . . . . F2 F3 C50 F1 117.1(8) no . . . . F2 F3 C50 F2 0.0(5) no . . . . F2 F3 C50 F25 13.0(5) no . . . . F2 F3 C50 F31 -4.8(7) no . . . . F2 F3 C50 F32 173.6(9) no . . . . F2 F3 C50 C46 -113.8(8) no . . . . F31 F3 C50 F1 121.9(12) no . . . . F31 F3 C50 F2 4.8(11) no . . . . F31 F3 C50 F25 17.8(12) no . . . . F31 F3 C50 F31 0.0(10) no . . . . F31 F3 C50 F32 178.4(15) no . . . . F31 F3 C50 C46 -109.0(12) no . . . . C50 F3 F31 F2 -10(3) no . . . . C50 F3 F31 C50 -0.0(4) no . . . . F32 F3 C50 F1 -56.5(13) no . . . . F32 F3 C50 F2 -173.6(12) no . . . . F32 F3 C50 F25 -160.6(12) no . . . . F32 F3 C50 F31 -178.4(15) no . . . . F32 F3 C50 F32 -0.0(10) no . . . . F32 F3 C50 C46 72.6(13) no . . . . C50 F3 F32 C50 -0.0(3) no . . . . F26 F10 C59 F11 44.4(9) no . . . . F26 F10 C59 F12 152.5(8) no . . . . F26 F10 C59 F26 0.0(6) no . . . . F26 F10 C59 C56 -91.2(9) no . . . . C59 F10 F26 C59 -0.0(3) no . . . . F27 F16 C67 F17 -37.5(10) no . . . . F27 F16 C67 F18 -135.3(8) no . . . . F27 F16 C67 F27 0.0(6) no . . . . F27 F16 C67 F28 -12.5(8) no . . . . F27 F16 C67 C64 107.5(8) no . . . . C67 F16 F27 F28 12.8(9) no . . . . C67 F16 F27 C67 0.0(3) no . . . . F28 F17 C67 F16 48.4(10) no . . . . F28 F17 C67 F18 146.8(9) no . . . . F28 F17 C67 F27 29.4(9) no . . . . F28 F17 C67 F28 -0.0(7) no . . . . F28 F17 C67 C64 -96.4(9) no . . . . C67 F17 F28 F27 -27.5(8) no . . . . C67 F17 F28 C67 -0.0(3) no . . . . F29 F22 C75 F23 -148.8(10) no . . . . F29 F22 C75 F24 -46.1(11) no . . . . F29 F22 C75 F29 0.0(8) no . . . . F29 F22 C75 F30 -32.8(10) no . . . . F29 F22 C75 C72 94.5(10) no . . . . C75 F22 F29 C75 0.0(3) no . . . . F30 F24 C75 F22 37.1(13) no . . . . F30 F24 C75 F23 138.9(12) no . . . . F30 F24 C75 F29 18.0(12) no . . . . F30 F24 C75 F30 0.0(9) no . . . . F30 F24 C75 C72 -104.4(12) no . . . . C75 F24 F30 C75 0.0(3) no . . . . F2 F25 C50 F1 -136.3(10) no . . . . F2 F25 C50 F2 0.0(8) no . . . . F2 F25 C50 F3 -23.2(10) no . . . . F2 F25 C50 F31 -12.7(9) no . . . . F2 F25 C50 F32 -37.6(13) no . . . . F2 F25 C50 C46 107.0(10) no . . . . F10 F26 C59 F10 0.0(6) no . . . . F10 F26 C59 F11 -141.5(8) no . . . . F10 F26 C59 F12 -31.9(9) no . . . . F10 F26 C59 C56 102.2(8) no . . . . F16 F27 F28 F17 18.9(17) no . . . . F16 F27 F28 C67 -15.8(11) no . . . . F16 F27 C67 F16 0.0(6) no . . . . F16 F27 C67 F17 151.5(8) no . . . . F16 F27 C67 F18 51.1(9) no . . . . F16 F27 C67 F28 167.6(8) no . . . . F16 F27 C67 C64 -86.0(8) no . . . . F28 F27 C67 F16 -167.6(7) no . . . . F28 F27 C67 F17 -16.1(5) no . . . . F28 F27 C67 F18 -116.5(6) no . . . . F28 F27 C67 F28 0.0(4) no . . . . F28 F27 C67 C64 106.4(6) no . . . . C67 F27 F28 F17 34.7(9) no . . . . C67 F27 F28 C67 0.0(3) no . . . . F17 F28 C67 F16 -143.8(8) no . . . . F17 F28 C67 F17 -0.0(6) no . . . . F17 F28 C67 F18 -39.2(10) no . . . . F17 F28 C67 F27 -150.4(9) no . . . . F17 F28 C67 C64 96.8(8) no . . . . F27 F28 C67 F16 6.7(4) no . . . . F27 F28 C67 F17 150.4(8) no . . . . F27 F28 C67 F18 111.2(6) no . . . . F27 F28 C67 F27 0.0(3) no . . . . F27 F28 C67 C64 -112.7(5) no . . . . F22 F29 C75 F22 -0.0(7) no . . . . F22 F29 C75 F23 35.3(11) no . . . . F22 F29 C75 F24 142.6(9) no . . . . F22 F29 C75 F30 149.0(10) no . . . . F22 F29 C75 C72 -96.4(10) no . . . . F24 F30 C75 F22 -149.1(11) no . . . . F24 F30 C75 F23 -45.0(12) no . . . . F24 F30 C75 F24 0.0(8) no . . . . F24 F30 C75 F29 -162.8(12) no . . . . F24 F30 C75 C72 84.2(12) no . . . . F2 F31 F32 C50 -9.4(14) no . . . . F2 F31 C50 F1 98.6(11) no . . . . F2 F31 C50 F2 0.0(6) no . . . . F2 F31 C50 F3 173.7(14) no . . . . F2 F31 C50 F25 9.5(7) no . . . . F2 F31 C50 F32 172.9(10) no . . . . F2 F31 C50 C46 -96.2(10) no . . . . F3 F31 C50 F1 -75.0(13) no . . . . F3 F31 C50 F2 -173.7(14) no . . . . F3 F31 C50 F3 -0.0(6) no . . . . F3 F31 C50 F25 -164.2(11) no . . . . F3 F31 C50 F32 -0.8(8) no . . . . F3 F31 C50 C46 90.1(12) no . . . . F32 F31 C50 F1 -74.2(10) no . . . . F32 F31 C50 F2 -172.9(10) no . . . . F32 F31 C50 F3 0.8(7) no . . . . F32 F31 C50 F25 -163.4(7) no . . . . F32 F31 C50 F32 -0.0(5) no . . . . F32 F31 C50 C46 90.9(9) no . . . . C50 F31 F32 C50 0.0(4) no . . . . F3 F32 C50 F1 127.8(12) no . . . . F3 F32 C50 F2 6.9(13) no . . . . F3 F32 C50 F3 -0.0(8) no . . . . F3 F32 C50 F25 29.0(17) no . . . . F3 F32 C50 F31 1.0(10) no . . . . F3 F32 C50 C46 -116.2(12) no . . . . F31 F32 C50 F1 126.7(9) no . . . . F31 F32 C50 F2 5.9(8) no . . . . F31 F32 C50 F3 -1.0(9) no . . . . F31 F32 C50 F25 28.0(11) no . . . . F31 F32 C50 F31 -0.0(7) no . . . . F31 F32 C50 C46 -117.3(8) no . . . . Rh1 C1 C2 C3 156.1(3) no . . . . Rh1 C1 C2 C4 -28.3(5) no . . . . Rh1 C1 C10 C11 74.7(5) no . . . . Rh1 C1 C10 C15 -106.4(4) no . . . . C2 C1 C10 C11 -136.9(5) no . . . . C2 C1 C10 C15 42.0(7) no . . . . C10 C1 C2 C3 2.8(8) no . . . . C10 C1 C2 C4 178.4(4) no . . . . C1 C2 C4 C5 -157.9(4) no . . . . C1 C2 C4 C9 18.8(6) no . . . . C3 C2 C4 C5 17.9(7) no . . . . C3 C2 C4 C9 -165.3(4) no . . . . C2 C4 C5 C6 176.1(4) no . . . . C2 C4 C9 Rh1 7.0(6) no . . . . C2 C4 C9 C8 -177.1(4) no . . . . C5 C4 C9 Rh1 -176.2(4) no . . . . C5 C4 C9 C8 -0.3(6) no . . . . C9 C4 C5 C6 -0.6(7) no . . . . C4 C5 C6 C7 0.6(7) no . . . . C5 C6 C7 C8 0.5(7) no . . . . C6 C7 C8 C9 -1.5(7) no . . . . C7 C8 C9 Rh1 176.8(4) no . . . . C7 C8 C9 C4 1.4(7) no . . . . C1 C10 C11 C12 178.8(4) no . . . . C1 C10 C15 C14 179.9(4) no . . . . C11 C10 C15 C14 -1.2(7) no . . . . C15 C10 C11 C12 -0.1(7) no . . . . C10 C11 C12 C13 1.8(8) no . . . . C11 C12 C13 C14 -2.1(8) no . . . . C12 C13 C14 C15 0.8(8) no . . . . C13 C14 C15 C10 0.9(8) no . . . . Rh1 C16 C17 Rh1 0.0 no . . . . Rh1 C16 C17 C18 67.5(3) no . . . . Rh1 C16 C17 C22 -130.2(4) no . . . . Rh1 C16 C20 Rh1 -0.0 no . . . . Rh1 C16 C20 C19 -64.2(3) no . . . . Rh1 C16 C20 C25 124.8(5) no . . . . C17 C16 C20 Rh1 60.5(3) no . . . . C17 C16 C20 C19 -3.8(5) no . . . . C17 C16 C20 C25 -174.8(4) no . . . . C20 C16 C17 Rh1 -62.3(4) no . . . . C20 C16 C17 C18 5.2(5) no . . . . C20 C16 C17 C22 167.5(4) no . . . . C21 C16 C17 Rh1 122.0(5) no . . . . C21 C16 C17 C18 -170.5(4) no . . . . C21 C16 C17 C22 -8.2(7) no . . . . C21 C16 C20 Rh1 -123.9(5) no . . . . C21 C16 C20 C19 171.9(4) no . . . . C21 C16 C20 C25 0.9(8) no . . . . Rh1 C17 C18 Rh1 0.0 no . . . . Rh1 C17 C18 C19 61.3(3) no . . . . Rh1 C17 C18 C23 -126.4(4) no . . . . C16 C17 C18 Rh1 -66.1(3) no . . . . C16 C17 C18 C19 -4.8(5) no . . . . C16 C17 C18 C23 167.5(4) no . . . . C22 C17 C18 Rh1 132.1(5) no . . . . C22 C17 C18 C19 -166.6(4) no . . . . C22 C17 C18 C23 5.7(7) no . . . . Rh1 C18 C19 Rh1 0.0 no . . . . Rh1 C18 C19 C20 59.9(3) no . . . . Rh1 C18 C19 C24 -125.2(5) no . . . . C17 C18 C19 Rh1 -57.5(3) no . . . . C17 C18 C19 C20 2.4(5) no . . . . C17 C18 C19 C24 177.3(4) no . . . . C23 C18 C19 Rh1 130.7(6) no . . . . C23 C18 C19 C20 -169.4(5) no . . . . C23 C18 C19 C24 5.5(8) no . . . . Rh1 C19 C20 Rh1 0.0 no . . . . Rh1 C19 C20 C16 62.8(3) no . . . . Rh1 C19 C20 C25 -126.4(5) no . . . . C18 C19 C20 Rh1 -62.0(4) no . . . . C18 C19 C20 C16 0.8(5) no . . . . C18 C19 C20 C25 171.7(4) no . . . . C24 C19 C20 Rh1 123.0(5) no . . . . C24 C19 C20 C16 -174.3(5) no . . . . C24 C19 C20 C25 -3.4(8) no . . . . P1 C26 C27 C28 -173.5(3) no . . . . P1 C26 C31 C30 173.7(3) no . . . . C27 C26 C31 C30 0.7(7) no . . . . C31 C26 C27 C28 -0.3(7) no . . . . C26 C27 C28 C29 -0.3(8) no . . . . C27 C28 C29 C30 0.4(9) no . . . . C28 C29 C30 C31 0.0(9) no . . . . C29 C30 C31 C26 -0.6(8) no . . . . P1 C32 C33 C34 177.1(3) no . . . . P1 C32 C37 C36 -177.7(3) no . . . . C33 C32 C37 C36 1.5(7) no . . . . C37 C32 C33 C34 -2.1(7) no . . . . C32 C33 C34 C35 0.8(8) no . . . . C33 C34 C35 C36 1.2(8) no . . . . C34 C35 C36 C37 -1.8(9) no . . . . C35 C36 C37 C32 0.4(8) no . . . . P1 C38 C39 C40 173.9(3) no . . . . P1 C38 C43 C42 -173.5(3) no . . . . C39 C38 C43 C42 2.6(7) no . . . . C43 C38 C39 C40 -2.3(7) no . . . . C38 C39 C40 C41 0.1(7) no . . . . C39 C40 C41 C42 1.7(8) no . . . . C40 C41 C42 C43 -1.4(8) no . . . . C41 C42 C43 C38 -0.8(7) no . . . . C45 C44 C49 C48 -0.7(6) no . . . . C49 C44 C45 C46 0.9(6) no . . . . C45 C44 B1 C52 -91.9(5) no . . . . C45 C44 B1 C60 29.2(6) no . . . . C45 C44 B1 C68 144.9(4) no . . . . B1 C44 C45 C46 174.5(4) no . . . . C49 C44 B1 C52 81.4(5) no . . . . C49 C44 B1 C60 -157.5(4) no . . . . C49 C44 B1 C68 -41.8(5) no . . . . B1 C44 C49 C48 -174.5(4) no . . . . C44 C45 C46 C47 -0.4(7) no . . . . C44 C45 C46 C50 -178.8(4) no . . . . C45 C46 C47 C48 -0.5(7) no . . . . C45 C46 C50 F1 -28.5(8) no . . . . C45 C46 C50 F2 109.5(6) no . . . . C45 C46 C50 F3 -154.6(5) no . . . . C45 C46 C50 F25 73.0(6) no . . . . C45 C46 C50 F31 165.1(5) no . . . . C45 C46 C50 F32 -128.1(5) no . . . . C47 C46 C50 F1 153.1(5) no . . . . C47 C46 C50 F2 -68.9(7) no . . . . C47 C46 C50 F3 26.9(8) no . . . . C47 C46 C50 F25 -105.4(5) no . . . . C47 C46 C50 F31 -13.3(9) no . . . . C47 C46 C50 F32 53.5(6) no . . . . C50 C46 C47 C48 177.9(5) no . . . . C46 C47 C48 C49 0.8(7) no . . . . C46 C47 C48 C51 -179.4(4) no . . . . C47 C48 C49 C44 -0.2(7) no . . . . C47 C48 C51 F4 10.7(8) no . . . . C47 C48 C51 F5 134.5(5) no . . . . C47 C48 C51 F6 -110.2(6) no . . . . C49 C48 C51 F4 -169.5(5) no . . . . C49 C48 C51 F5 -45.7(7) no . . . . C49 C48 C51 F6 69.6(6) no . . . . C51 C48 C49 C44 -180.0(4) no . . . . C53 C52 C57 C56 0.9(6) no . . . . C57 C52 C53 C54 0.5(6) no . . . . C53 C52 B1 C44 75.0(5) no . . . . C53 C52 B1 C60 -49.1(5) no . . . . C53 C52 B1 C68 -163.8(4) no . . . . B1 C52 C53 C54 -173.7(4) no . . . . C57 C52 B1 C44 -98.5(5) no . . . . C57 C52 B1 C60 137.4(4) no . . . . C57 C52 B1 C68 22.6(6) no . . . . B1 C52 C57 C56 174.6(4) no . . . . C52 C53 C54 C55 -1.1(7) no . . . . C52 C53 C54 C58 179.9(4) no . . . . C53 C54 C55 C56 0.3(7) no . . . . C53 C54 C58 F7 -157.4(5) no . . . . C53 C54 C58 F8 -39.4(7) no . . . . C53 C54 C58 F9 74.7(6) no . . . . C55 C54 C58 F7 23.6(7) no . . . . C55 C54 C58 F8 141.6(5) no . . . . C55 C54 C58 F9 -104.3(5) no . . . . C58 C54 C55 C56 179.4(4) no . . . . C54 C55 C56 C57 1.0(7) no . . . . C54 C55 C56 C59 179.2(4) no . . . . C55 C56 C57 C52 -1.6(7) no . . . . C55 C56 C59 F10 15.2(7) no . . . . C55 C56 C59 F11 -122.5(5) no . . . . C55 C56 C59 F12 118.4(5) no . . . . C55 C56 C59 F26 -18.7(7) no . . . . C57 C56 C59 F10 -166.6(5) no . . . . C57 C56 C59 F11 55.7(6) no . . . . C57 C56 C59 F12 -63.3(6) no . . . . C57 C56 C59 F26 159.5(4) no . . . . C59 C56 C57 C52 -179.9(4) no . . . . C61 C60 C65 C64 1.9(6) no . . . . C65 C60 C61 C62 -0.9(6) no . . . . C61 C60 B1 C44 33.1(6) no . . . . C61 C60 B1 C52 150.6(4) no . . . . C61 C60 B1 C68 -87.5(5) no . . . . B1 C60 C61 C62 170.7(4) no . . . . C65 C60 B1 C44 -155.7(4) no . . . . C65 C60 B1 C52 -38.2(5) no . . . . C65 C60 B1 C68 83.7(5) no . . . . B1 C60 C65 C64 -170.1(4) no . . . . C60 C61 C62 C63 -0.2(7) no . . . . C60 C61 C62 C66 178.1(4) no . . . . C61 C62 C63 C64 0.4(7) no . . . . C61 C62 C66 F13 -90.9(5) no . . . . C61 C62 C66 F14 29.3(6) no . . . . C61 C62 C66 F15 149.7(4) no . . . . C63 C62 C66 F13 87.3(5) no . . . . C63 C62 C66 F14 -152.4(4) no . . . . C63 C62 C66 F15 -32.1(6) no . . . . C66 C62 C63 C64 -177.9(4) no . . . . C62 C63 C64 C65 0.5(7) no . . . . C62 C63 C64 C67 178.1(4) no . . . . C63 C64 C65 C60 -1.8(7) no . . . . C63 C64 C67 F16 138.3(4) no . . . . C63 C64 C67 F17 -69.7(5) no . . . . C63 C64 C67 F18 33.8(6) no . . . . C63 C64 C67 F27 171.7(4) no . . . . C63 C64 C67 F28 -105.2(5) no . . . . C65 C64 C67 F16 -44.2(6) no . . . . C65 C64 C67 F17 107.9(5) no . . . . C65 C64 C67 F18 -148.6(4) no . . . . C65 C64 C67 F27 -10.7(7) no . . . . C65 C64 C67 F28 72.4(6) no . . . . C67 C64 C65 C60 -179.3(4) no . . . . C69 C68 C73 C72 -0.5(6) no . . . . C73 C68 C69 C70 0.2(6) no . . . . C69 C68 B1 C44 -33.2(5) no . . . . C69 C68 B1 C52 -150.4(4) no . . . . C69 C68 B1 C60 90.2(4) no . . . . B1 C68 C69 C70 -170.9(4) no . . . . C73 C68 B1 C44 156.4(4) no . . . . C73 C68 B1 C52 39.1(6) no . . . . C73 C68 B1 C60 -80.3(5) no . . . . B1 C68 C73 C72 170.5(4) no . . . . C68 C69 C70 C71 -0.2(7) no . . . . C68 C69 C70 C74 179.2(4) no . . . . C69 C70 C71 C72 0.3(7) no . . . . C69 C70 C74 F19 44.4(6) no . . . . C69 C70 C74 F20 164.0(4) no . . . . C69 C70 C74 F21 -75.5(6) no . . . . C71 C70 C74 F19 -136.3(5) no . . . . C71 C70 C74 F20 -16.7(6) no . . . . C71 C70 C74 F21 103.9(5) no . . . . C74 C70 C71 C72 -179.1(4) no . . . . C70 C71 C72 C73 -0.6(6) no . . . . C70 C71 C72 C75 178.8(4) no . . . . C71 C72 C73 C68 0.7(7) no . . . . C71 C72 C75 F22 171.0(4) no . . . . C71 C72 C75 F23 64.8(5) no . . . . C71 C72 C75 F24 -42.0(6) no . . . . C71 C72 C75 F29 -161.0(4) no . . . . C71 C72 C75 F30 -64.7(6) no . . . . C73 C72 C75 F22 -9.6(6) no . . . . C73 C72 C75 F23 -115.8(5) no . . . . C73 C72 C75 F24 137.4(4) no . . . . C73 C72 C75 F29 18.4(6) no . . . . C73 C72 C75 F30 114.7(5) no . . . . C75 C72 C73 C68 -178.7(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C8 3.521(5) no . . F1 C45 2.791(6) no . . F1 C47 3.572(7) no . . F2 C45 3.298(11) no . . F2 C47 2.981(11) no . . F3 C45 3.588(9) no . . F3 C47 2.764(10) no . . F4 C47 2.721(7) no . . F5 C47 3.497(7) no . . F5 C49 2.856(7) no . . F6 C47 3.348(8) no . . F6 C49 3.017(8) no . . F7 C53 3.561(7) no . . F7 C55 2.747(7) no . . F8 C53 2.825(7) no . . F8 C55 3.533(7) no . . F9 C53 3.046(9) no . . F9 C55 3.264(8) no . . F10 C55 2.736(8) no . . F11 C55 3.417(6) no . . F11 C57 2.922(6) no . . F12 C55 3.392(7) no . . F12 C57 2.981(7) no . . F13 C61 3.215(6) no . . F13 C63 3.151(6) no . . F14 C61 2.791(5) no . . F14 C63 3.570(6) no . . F15 C61 3.586(5) no . . F15 C63 2.754(5) no . . F16 C63 3.503(8) no . . F16 C65 2.836(9) no . . F17 C63 3.009(8) no . . F17 C65 3.363(8) no . . F18 C63 2.762(6) no . . F18 C65 3.560(6) no . . F19 C69 2.837(6) no . . F19 C71 3.514(6) no . . F20 C71 2.733(6) no . . F21 C69 3.077(5) no . . F21 C71 3.305(6) no . . F22 C73 2.757(8) no . . F23 C71 2.970(6) no . . F23 C73 3.412(6) no . . F24 C71 2.780(8) no . . F24 C73 3.543(8) no . . F25 C45 3.079(10) no . . F25 C47 3.370(11) no . . F26 C55 2.708(8) no . . F27 C65 2.799(8) no . . F28 C63 3.269(10) no . . F28 C65 3.042(10) no . . F29 C73 2.769(9) no . . F30 C71 2.994(9) no . . F30 C73 3.419(9) no . . F31 C45 3.591(13) no . . F31 C47 2.807(13) no . . F32 C45 3.561(13) no . . F32 C47 2.850(13) no . . C1 C25 3.428(7) no . . C1 C38 3.447(7) no . . C1 C39 3.356(7) no . . C2 C15 3.233(6) no . . C2 C25 3.561(7) no . . C2 C39 3.544(7) no . . C3 C5 2.968(7) no . . C3 C10 3.110(7) no . . C3 C15 3.238(7) no . . C4 C7 2.791(6) no . . C4 C39 3.330(7) no . . C5 C8 2.774(7) no . . C6 C9 2.801(6) no . . C8 C16 3.596(6) no . . C8 C21 3.460(7) no . . C8 C32 3.264(7) no . . C8 C33 3.488(7) no . . C9 C21 3.234(7) no . . C9 C32 3.528(7) no . . C9 C39 3.306(7) no . . C10 C13 2.798(6) no . . C11 C14 2.754(7) no . . C12 C15 2.776(8) no . . C15 C25 3.579(8) no . . C21 C22 3.147(8) no . . C21 C25 3.161(8) no . . C22 C23 3.168(8) no . . C22 C33 3.491(8) no . . C23 C24 3.226(8) no . . C23 C26 3.501(8) no . . C23 C27 3.250(8) no . . C24 C25 3.190(8) no . . C26 C29 2.769(8) no . . C26 C33 3.494(7) no . . C26 C43 2.998(7) no . . C27 C30 2.776(8) no . . C27 C38 3.481(7) no . . C27 C43 3.324(7) no . . C28 C31 2.783(7) no . . C31 C32 3.095(7) no . . C31 C33 3.512(7) no . . C32 C35 2.783(6) no . . C32 C39 3.437(7) no . . C33 C36 2.753(8) no . . C34 C37 2.769(8) no . . C37 C38 3.060(7) no . . C37 C39 3.275(7) no . . C38 C41 2.784(7) no . . C39 C42 2.774(7) no . . C40 C43 2.768(8) no . . C44 C47 2.858(7) no . . C44 C53 3.236(6) no . . C44 C57 3.527(6) no . . C44 C61 3.216(6) no . . C44 C69 3.069(6) no . . C45 C48 2.745(7) no . . C45 C52 3.467(6) no . . C45 C53 3.585(6) no . . C45 C60 3.207(7) no . . C45 C61 3.250(6) no . . C46 C49 2.755(7) no . . C49 C52 3.312(6) no . . C49 C68 3.104(6) no . . C49 C69 3.159(7) no . . C52 C55 2.846(6) no . . C52 C65 3.076(6) no . . C52 C73 3.222(6) no . . C53 C56 2.749(6) no . . C53 C60 3.131(6) no . . C53 C65 3.301(6) no . . C54 C57 2.751(7) no . . C57 C68 3.181(6) no . . C57 C73 3.233(6) no . . C60 C63 2.846(6) no . . C60 C69 3.374(6) no . . C60 C73 3.300(6) no . . C61 C64 2.752(6) no . . C61 C68 3.383(6) no . . C62 C65 2.747(6) no . . C65 C68 3.301(6) no . . C65 C73 3.499(6) no . . C68 C71 2.849(7) no . . C69 C72 2.754(6) no . . C70 C73 2.748(6) no . . F1 F1 3.181(6) no . 3_656 F1 F32 3.127(13) no . 3_656 F1 C42 3.383(7) no . . F1 C43 3.460(6) no . . F2 F22 3.561(12) no . 2_646 F2 F23 3.375(11) no . 2_646 F2 F24 3.426(12) no . 2_646 F2 F29 3.581(13) no . 2_646 F2 F30 3.389(12) no . 2_646 F3 F13 2.942(9) no . 3_656 F3 F14 3.490(9) no . 3_656 F3 F22 3.293(10) no . 2_646 F3 F29 3.450(11) no . 2_646 F4 F16 2.712(9) no . 2_646 F4 F27 3.118(8) no . 2_646 F4 C13 3.456(7) no . 3_656 F5 C16 3.225(6) no . 1_556 F5 C17 3.293(6) no . 1_556 F5 C21 3.597(7) no . 1_556 F5 C22 3.562(7) no . 1_556 F6 C18 3.594(7) no . 1_556 F6 C19 3.381(7) no . 1_556 F7 F23 3.508(7) no . 4_554 F7 F24 3.421(9) no . 4_554 F8 C37 3.373(8) no . . F9 F20 3.175(7) no . 4_554 F9 F24 3.350(10) no . 4_554 F9 C40 3.580(10) no . . F9 C71 3.327(8) no . 4_554 F10 F17 3.135(10) no . 4_555 F10 C3 3.564(10) no . 4_555 F11 F17 3.463(8) no . 4_555 F11 F18 3.090(6) no . 4_555 F11 C21 3.283(7) no . 1_556 F11 C63 3.572(6) no . 4_555 F12 F13 3.314(6) no . 4_555 F12 F15 3.499(6) no . 4_555 F12 C63 3.309(7) no . 4_555 F13 F3 2.942(9) no . 3_656 F13 F12 3.314(6) no . 4_454 F13 F22 2.987(7) no . 4_454 F13 F23 3.360(5) no . 4_454 F13 F29 3.529(8) no . 4_454 F13 F31 3.183(13) no . 3_656 F13 F32 3.084(13) no . 3_656 F13 C42 3.555(6) no . . F14 F3 3.490(9) no . 3_656 F14 F23 3.103(5) no . 4_454 F14 F31 3.402(13) no . 3_656 F14 C29 3.253(7) no . 3_656 F14 C30 3.229(7) no . 3_656 F15 F12 3.499(6) no . 4_454 F15 F22 3.497(7) no . 4_454 F15 F23 3.019(5) no . 4_454 F16 F4 2.712(9) no . 2_656 F16 C13 3.258(8) no . 4_555 F16 C14 3.575(8) no . 4_555 F17 F10 3.135(10) no . 4_454 F17 F11 3.463(8) no . 4_454 F17 F20 3.375(8) no . 4_554 F17 F21 3.470(8) no . 4_554 F17 F26 3.069(10) no . 4_454 F17 C23 3.545(9) no . 2_655 F18 F11 3.090(6) no . 4_454 F18 C22 3.262(7) no . 2_655 F19 C23 3.415(7) no . 3_656 F20 F9 3.175(7) no . 4_455 F20 F17 3.375(8) no . 4_455 F20 F28 2.870(9) no . 4_455 F20 C14 3.526(7) no . 1_556 F21 F17 3.470(8) no . 4_455 F21 F28 3.418(10) no . 4_455 F21 C5 3.537(6) no . 4_455 F21 C29 3.595(7) no . 3_656 F22 F2 3.561(12) no . 2_656 F22 F3 3.293(10) no . 2_656 F22 F13 2.987(7) no . 4_555 F22 F15 3.497(7) no . 4_555 F22 F31 3.045(14) no . 2_656 F22 C12 3.371(8) no . 4_555 F22 C13 3.528(9) no . 4_555 F23 F2 3.375(11) no . 2_656 F23 F7 3.508(7) no . 4_455 F23 F13 3.360(5) no . 4_555 F23 F14 3.103(5) no . 4_555 F23 F15 3.019(5) no . 4_555 F23 F31 3.219(13) no . 2_656 F23 C66 3.422(6) no . 4_555 F24 F2 3.426(12) no . 2_656 F24 F7 3.421(9) no . 4_455 F24 F9 3.350(10) no . 4_455 F24 C36 3.412(9) no . 4_455 F26 F17 3.069(10) no . 4_555 F27 F4 3.118(8) no . 2_656 F27 C13 3.100(8) no . 4_555 F27 C14 3.144(8) no . 4_555 F28 F20 2.870(9) no . 4_554 F28 F21 3.418(10) no . 4_554 F28 C74 3.587(10) no . 4_554 F29 F2 3.581(13) no . 2_656 F29 F3 3.450(11) no . 2_656 F29 F13 3.529(8) no . 4_555 F29 F31 3.164(14) no . 2_656 F29 C12 3.427(9) no . 4_555 F29 C13 3.460(9) no . 4_555 F30 F2 3.389(12) no . 2_656 F30 F31 3.516(15) no . 2_656 F30 C7 3.484(9) no . 4_455 F30 C36 3.416(10) no . 4_455 F31 F13 3.183(13) no . 3_656 F31 F14 3.402(13) no . 3_656 F31 F22 3.045(14) no . 2_646 F31 F23 3.219(13) no . 2_646 F31 F29 3.164(14) no . 2_646 F31 F30 3.516(15) no . 2_646 F31 C75 3.557(14) no . 2_646 F32 F1 3.127(13) no . 3_656 F32 F13 3.084(13) no . 3_656 C3 F10 3.564(10) no . 4_454 C5 F21 3.537(6) no . 4_554 C5 C62 3.533(7) no . 4_554 C6 C61 3.570(7) no . 4_554 C6 C62 3.465(7) no . 4_554 C6 C63 3.426(7) no . 4_554 C6 C64 3.486(7) no . 4_554 C6 C72 3.578(7) no . 4_554 C7 F30 3.484(9) no . 4_554 C12 F22 3.371(8) no . 4_454 C12 F29 3.427(9) no . 4_454 C13 F4 3.456(7) no . 3_656 C13 F16 3.258(8) no . 4_454 C13 F22 3.528(9) no . 4_454 C13 F27 3.100(8) no . 4_454 C13 F29 3.460(9) no . 4_454 C14 F16 3.575(8) no . 4_454 C14 F20 3.526(7) no . 1_554 C14 F27 3.144(8) no . 4_454 C16 F5 3.225(6) no . 1_554 C17 F5 3.293(6) no . 1_554 C18 F6 3.594(7) no . 1_554 C19 F6 3.381(7) no . 1_554 C21 F5 3.597(7) no . 1_554 C21 F11 3.283(7) no . 1_554 C22 F5 3.562(7) no . 1_554 C22 F18 3.262(7) no . 2_645 C23 F17 3.545(9) no . 2_645 C23 F19 3.415(7) no . 3_656 C25 C70 3.539(7) no . 1_554 C29 F14 3.253(7) no . 3_656 C29 F21 3.595(7) no . 3_656 C30 F14 3.229(7) no . 3_656 C34 C55 3.452(7) no . 3_756 C34 C56 3.427(8) no . 3_756 C35 C54 3.592(8) no . 3_756 C36 F24 3.412(9) no . 4_554 C36 F30 3.416(10) no . 4_554 C37 F8 3.373(8) no . . C40 F9 3.580(10) no . . C42 F1 3.383(7) no . . C42 F13 3.555(6) no . . C43 F1 3.460(6) no . . C54 C35 3.592(8) no . 3_756 C55 C34 3.452(7) no . 3_756 C56 C34 3.427(8) no . 3_756 C61 C6 3.570(7) no . 4_455 C62 C5 3.533(7) no . 4_455 C62 C6 3.465(7) no . 4_455 C63 F11 3.572(6) no . 4_454 C63 F12 3.309(7) no . 4_454 C63 C6 3.426(7) no . 4_455 C64 C6 3.486(7) no . 4_455 C66 F23 3.422(6) no . 4_454 C70 C25 3.539(7) no . 1_556 C71 F9 3.327(8) no . 4_455 C72 C6 3.578(7) no . 4_455 C74 F28 3.587(10) no . 4_455 C75 F31 3.557(14) no . 2_656 Rh1 H8 3.1485 no . . Rh1 H21A 3.3774 no . . Rh1 H22B 3.5037 no . . Rh1 H23B 3.5613 no . . Rh1 H24C 3.4674 no . . Rh1 H25C 3.5076 no . . Rh1 H27 3.2287 no . . P1 H8 3.3846 no . . P1 H23B 3.5967 no . . P1 H27 2.8385 no . . P1 H31 2.9088 no . . P1 H33 2.8426 no . . P1 H37 2.9191 no . . P1 H39 2.8859 no . . P1 H43 2.9214 no . . F1 H45 2.4983 no . . F2 H45 3.4240 no . . F2 H47 2.9437 no . . F3 H47 2.4917 no . . F4 H47 2.4215 no . . F5 H49 2.6386 no . . F6 H47 3.5108 no . . F6 H49 2.9305 no . . F7 H55 2.4832 no . . F8 H53 2.5818 no . . F9 H53 2.9999 no . . F9 H55 3.3968 no . . F10 H55 2.4267 no . . F11 H57 2.7600 no . . F12 H55 3.5777 no . . F12 H57 2.8600 no . . F13 H61 3.2697 no . . F13 H63 3.1948 no . . F14 H61 2.4988 no . . F15 H63 2.4773 no . . F16 H65 2.6114 no . . F17 H63 2.9493 no . . F17 H65 3.4989 no . . F18 H63 2.5041 no . . F19 H69 2.6006 no . . F20 H71 2.4255 no . . F21 H69 3.0255 no . . F21 H71 3.4387 no . . F22 H73 2.4125 no . . F23 H71 2.8677 no . . F23 H73 3.5712 no . . F24 H71 2.5564 no . . F25 H45 3.0148 no . . F25 H47 3.5371 no . . F26 H55 2.3850 no . . F27 H65 2.4749 no . . F28 H63 3.4062 no . . F28 H65 2.9923 no . . F29 H73 2.4456 no . . F30 H71 2.9019 no . . F30 H73 3.5769 no . . F31 H47 2.5447 no . . F32 H47 2.6532 no . . C1 H3A 2.7699 no . . C1 H3B 2.7685 no . . C1 H3C 3.2910 no . . C1 H11 2.5888 no . . C1 H15 2.7418 no . . C1 H24C 3.3469 no . . C1 H25A 3.1590 no . . C1 H25C 3.2884 no . . C1 H39 3.3503 no . . C2 H5 2.6935 no . . C2 H15 3.0696 no . . C2 H25A 3.5088 no . . C2 H25C 3.0458 no . . C2 H39 3.2397 no . . C3 H1 3.3357 no . . C3 H5 2.6318 no . . C3 H15 2.8428 no . . C3 H25C 3.4146 no . . C4 H1 2.5026 no . . C4 H3A 3.1580 no . . C4 H3B 3.2090 no . . C4 H3C 2.5612 no . . C4 H6 3.2815 no . . C4 H8 3.2765 no . . C4 H21A 3.1119 no . . C4 H25C 3.5020 no . . C4 H39 2.6679 no . . C5 H3A 3.4876 no . . C5 H3C 2.5006 no . . C5 H7 3.2486 no . . C5 H39 3.1286 no . . C6 H8 3.2596 no . . C6 H39 3.4809 no . . C7 H5 3.2480 no . . C7 H39 3.4382 no . . C8 H6 3.2628 no . . C8 H21A 3.0830 no . . C8 H21C 3.2582 no . . C8 H22B 3.3032 no . . C8 H39 3.0452 no . . C9 H5 3.2876 no . . C9 H7 3.2758 no . . C9 H21A 2.7796 no . . C9 H21C 3.4228 no . . C9 H39 2.6196 no . . C10 H3A 3.0889 no . . C10 H3B 3.0576 no . . C10 H12 3.2798 no . . C10 H14 3.2699 no . . C10 H24C 2.7694 no . . C10 H25A 3.1269 no . . C11 H1 2.6683 no . . C11 H13 3.2452 no . . C11 H15 3.2603 no . . C11 H24C 3.1353 no . . C11 H27 3.2398 no . . C12 H14 3.2483 no . . C12 H24C 3.5625 no . . C13 H11 3.2394 no . . C13 H15 3.2618 no . . C14 H12 3.2522 no . . C14 H24C 3.3084 no . . C15 H1 3.2753 no . . C15 H3A 3.2507 no . . C15 H3B 2.7808 no . . C15 H11 3.2575 no . . C15 H13 3.2627 no . . C15 H24C 2.8794 no . . C15 H25A 2.7240 no . . C16 H8 3.5735 no . . C16 H22A 3.3554 no . . C16 H22B 2.7675 no . . C16 H22C 2.9002 no . . C16 H25A 3.3416 no . . C16 H25B 2.9460 no . . C16 H25C 2.7490 no . . C17 H8 3.4211 no . . C17 H21A 3.2468 no . . C17 H21B 3.1939 no . . C17 H21C 2.6788 no . . C17 H23A 3.3889 no . . C17 H23B 2.7778 no . . C17 H23C 2.9441 no . . C17 H33 3.2496 no . . C18 H22A 2.7541 no . . C18 H22B 3.3742 no . . C18 H22C 3.0575 no . . C18 H24A 2.6879 no . . C18 H24B 3.1271 no . . C18 H24C 3.2537 no . . C18 H27 3.2571 no . . C19 H23A 2.7171 no . . C19 H23B 3.2903 no . . C19 H23C 3.0742 no . . C19 H25A 2.7472 no . . C19 H25B 3.0881 no . . C19 H25C 3.3649 no . . C19 H27 3.3075 no . . C20 H21A 2.8623 no . . C20 H21B 2.8638 no . . C20 H21C 3.3644 no . . C20 H24A 3.3990 no . . C20 H24B 2.9155 no . . C20 H24C 2.8291 no . . C21 H8 3.5328 no . . C21 H22B 2.9366 no . . C21 H22C 3.2876 no . . C21 H25B 3.3410 no . . C21 H25C 2.9326 no . . C22 H8 3.3188 no . . C22 H21C 2.7199 no . . C22 H23B 2.9924 no . . C22 H23C 3.2583 no . . C22 H33 2.6823 no . . C23 H22A 2.8328 no . . C23 H22C 3.4952 no . . C23 H24A 2.8507 no . . C23 H27 3.1839 no . . C24 H23A 2.8757 no . . C24 H25A 2.8376 no . . C24 H25B 3.5542 no . . C24 H27 3.1978 no . . C25 H3B 3.5595 no . . C25 H15 3.0640 no . . C25 H21A 3.1341 no . . C25 H21B 3.1275 no . . C25 H24B 3.2159 no . . C25 H24C 3.0807 no . . C26 H23A 3.3722 no . . C26 H23B 2.9715 no . . C26 H28 3.2765 no . . C26 H30 3.2670 no . . C26 H33 3.3545 no . . C26 H43 2.4987 no . . C27 H11 3.4130 no . . C27 H23A 2.7508 no . . C27 H23B 3.0642 no . . C27 H24A 3.4016 no . . C27 H29 3.2484 no . . C27 H31 3.2599 no . . C27 H43 2.6888 no . . C28 H23A 3.1280 no . . C28 H30 3.2621 no . . C28 H43 3.3462 no . . C29 H27 3.2492 no . . C29 H31 3.2574 no . . C30 H28 3.2634 no . . C31 H23B 3.5069 no . . C31 H27 3.2580 no . . C31 H29 3.2558 no . . C31 H33 3.5009 no . . C31 H43 3.0232 no . . C32 H8 2.8222 no . . C32 H31 2.6144 no . . C32 H34 3.2653 no . . C32 H36 3.2636 no . . C32 H39 3.2481 no . . C33 H8 2.7200 no . . C33 H22A 3.0054 no . . C33 H22B 3.2081 no . . C33 H31 2.9686 no . . C33 H35 3.2447 no . . C33 H37 3.2495 no . . C34 H8 3.2759 no . . C34 H36 3.2379 no . . C35 H33 3.2400 no . . C35 H37 3.2656 no . . C36 H34 3.2398 no . . C37 H8 3.4725 no . . C37 H31 3.1733 no . . C37 H33 3.2458 no . . C37 H35 3.2680 no . . C37 H39 3.1072 no . . C38 H1 2.8220 no . . C38 H11 2.9467 no . . C38 H27 3.4634 no . . C38 H37 2.5689 no . . C38 H40 3.2675 no . . C38 H42 3.2635 no . . C39 H1 2.9990 no . . C39 H11 3.5296 no . . C39 H37 2.6439 no . . C39 H41 3.2597 no . . C39 H43 3.2730 no . . C40 H37 3.5288 no . . C40 H42 3.2499 no . . C41 H11 3.5742 no . . C41 H39 3.2622 no . . C41 H43 3.2496 no . . C42 H11 3.0453 no . . C42 H40 3.2468 no . . C43 H11 2.6937 no . . C43 H27 3.4115 no . . C43 H37 3.3964 no . . C43 H39 3.2722 no . . C43 H41 3.2532 no . . C44 H53 3.1988 no . . C44 H61 2.8700 no . . C44 H69 2.6864 no . . C45 H47 3.2747 no . . C45 H49 3.2313 no . . C45 H53 3.2189 no . . C45 H61 2.7522 no . . C47 H45 3.2589 no . . C47 H49 3.2688 no . . C49 H45 3.2292 no . . C49 H47 3.2838 no . . C49 H69 2.7193 no . . C50 H45 2.6342 no . . C50 H47 2.6536 no . . C51 H47 2.6623 no . . C51 H49 2.6238 no . . C52 H45 3.5756 no . . C52 H49 3.3221 no . . C52 H65 2.7014 no . . C52 H73 2.8845 no . . C53 H45 3.4497 no . . C53 H55 3.2742 no . . C53 H57 3.2273 no . . C53 H65 2.9345 no . . C55 H53 3.2612 no . . C55 H57 3.2560 no . . C57 H49 3.4755 no . . C57 H53 3.2254 no . . C57 H55 3.2718 no . . C57 H65 3.5430 no . . C57 H73 2.7597 no . . C58 H53 2.6387 no . . C58 H55 2.6544 no . . C59 H55 2.6460 no . . C59 H57 2.6308 no . . C60 H45 2.8562 no . . C60 H53 2.8192 no . . C60 H69 3.4840 no . . C60 H73 3.3624 no . . C61 H45 2.7587 no . . C61 H63 3.2653 no . . C61 H65 3.2347 no . . C61 H69 3.5493 no . . C63 H61 3.2521 no . . C63 H65 3.2530 no . . C65 H53 3.0512 no . . C65 H61 3.2349 no . . C65 H63 3.2661 no . . C65 H73 3.2584 no . . C66 H61 2.6491 no . . C66 H63 2.6254 no . . C67 H63 2.6287 no . . C67 H65 2.6538 no . . C68 H49 2.7642 no . . C68 H57 2.8126 no . . C68 H61 3.4990 no . . C68 H65 3.3698 no . . C69 H49 2.8141 no . . C69 H61 3.5250 no . . C69 H71 3.2706 no . . C69 H73 3.2356 no . . C71 H69 3.2564 no . . C71 H73 3.2605 no . . C73 H57 2.7046 no . . C73 H65 3.3049 no . . C73 H69 3.2364 no . . C73 H71 3.2734 no . . C74 H69 2.6252 no . . C74 H71 2.6579 no . . C75 H71 2.6363 no . . C75 H73 2.6638 no . . B1 H45 2.8285 no . . B1 H49 2.7465 no . . B1 H53 2.7340 no . . B1 H57 2.8392 no . . B1 H61 2.8288 no . . B1 H65 2.7542 no . . B1 H69 2.7750 no . . B1 H73 2.8101 no . . H1 H11 2.5177 no . . H1 H15 3.5365 no . . H1 H24C 3.3016 no . . H1 H25A 3.5038 no . . H1 H27 3.2286 no . . H1 H39 2.9950 no . . H3A H5 3.0543 no . . H3A H15 3.0559 no . . H3B H5 3.4321 no . . H3B H15 2.1595 no . . H3B H25A 3.2825 no . . H3B H25C 2.9437 no . . H3C H5 1.9499 no . . H5 H6 2.3238 no . . H6 H7 2.3320 no . . H7 H8 2.3325 no . . H8 H21A 3.4101 no . . H8 H21C 3.1279 no . . H8 H22B 2.5907 no . . H8 H33 2.8734 no . . H8 H39 3.5706 no . . H11 H12 2.3208 no . . H11 H24C 3.5949 no . . H11 H27 2.7795 no . . H11 H42 3.4308 no . . H11 H43 2.9052 no . . H12 H13 2.3300 no . . H13 H14 2.3371 no . . H14 H15 2.3244 no . . H15 H24C 3.2311 no . . H15 H25A 2.2550 no . . H15 H25C 3.0729 no . . H21A H22B 3.5396 no . . H21A H25B 3.4702 no . . H21A H25C 2.6209 no . . H21B H25B 3.0159 no . . H21B H25C 2.9643 no . . H21C H22B 2.2895 no . . H21C H22C 2.8344 no . . H22A H23B 2.3959 no . . H22A H23C 2.9581 no . . H22A H33 2.0926 no . . H22B H33 2.5919 no . . H22C H23B 3.4693 no . . H22C H23C 3.3082 no . . H22C H33 3.5531 no . . H23A H24A 2.2439 no . . H23A H24B 3.4127 no . . H23A H27 2.6468 no . . H23A H28 3.2831 no . . H23B H27 3.2499 no . . H23B H33 3.0631 no . . H23C H24A 3.3278 no . . H24A H27 2.6878 no . . H24B H25A 2.8754 no . . H24B H25B 3.3124 no . . H24C H25A 2.4807 no . . H24C H27 3.2040 no . . H27 H28 2.3484 no . . H27 H43 2.9588 no . . H28 H29 2.3251 no . . H29 H30 2.3287 no . . H30 H31 2.3506 no . . H31 H33 3.1562 no . . H31 H37 3.4882 no . . H31 H43 3.4575 no . . H33 H34 2.3258 no . . H34 H35 2.3210 no . . H35 H36 2.3296 no . . H36 H37 2.3476 no . . H37 H39 2.6520 no . . H39 H40 2.3237 no . . H40 H41 2.3399 no . . H41 H42 2.3213 no . . H42 H43 2.3303 no . . H45 H53 2.8586 no . . H45 H61 2.3896 no . . H49 H57 3.1770 no . . H49 H69 2.5939 no . . H53 H65 2.9191 no . . H57 H73 2.3583 no . . H61 H69 3.1423 no . . H65 H73 2.8210 no . . F1 H42 2.7967 no . . F1 H43 2.9485 no . . F2 H35 3.5771 no . 3_756 F2 H36 3.2690 no . 3_756 F3 H12 3.2748 no . 3_656 F4 H7 3.4195 no . 3_756 F4 H12 3.4324 no . 3_656 F4 H13 3.1023 no . 3_656 F5 H21B 3.1799 no . 1_556 F5 H22C 2.9083 no . 1_556 F5 H34 3.3253 no . 3_756 F6 H23C 3.5150 no . 1_556 F6 H24A 2.9697 no . 3_656 F6 H24B 3.0640 no . 1_556 F6 H28 3.4003 no . 3_656 F7 H30 3.4094 no . 3_756 F7 H31 2.9334 no . 3_756 F7 H36 3.4276 no . . F8 H36 3.2069 no . . F8 H36 3.5878 no . 3_756 F8 H37 2.5857 no . . F9 H14 3.3140 no . 4_555 F9 H15 3.3544 no . 4_555 F9 H40 3.2638 no . . F9 H71 2.3773 no . 4_554 F10 H3A 2.5882 no . 4_555 F11 H21A 3.3307 no . 1_556 F11 H21B 2.7826 no . 1_556 F11 H21C 3.2103 no . 1_556 F11 H22A 3.1012 no . 3_756 F11 H33 3.2858 no . 3_756 F11 H34 3.0579 no . 3_756 F11 H63 2.6662 no . 4_555 F12 H63 2.6550 no . 4_555 F13 H12 3.1222 no . . F13 H42 2.9637 no . . F14 H3C 2.7383 no . 4_455 F14 H5 3.1023 no . 4_455 F14 H29 2.7050 no . 3_656 F14 H30 2.6687 no . 3_656 F15 H3C 3.3107 no . 4_455 F15 H5 3.5991 no . 4_455 F15 H21A 3.0666 no . 4_455 F15 H25C 3.2608 no . 4_455 F16 H7 3.0637 no . 4_455 F16 H13 2.6732 no . 4_555 F16 H14 3.2861 no . 4_555 F16 H23C 3.1099 no . 2_655 F17 H23B 3.2724 no . 2_655 F17 H23C 2.9405 no . 2_655 F17 H40 3.4274 no . . F17 H41 3.2922 no . . F18 H7 3.5033 no . 4_455 F18 H21C 3.3289 no . 4_455 F18 H22A 2.8386 no . 2_655 F18 H22C 2.7989 no . 2_655 F18 H23B 3.4972 no . 2_655 F18 H23C 3.0113 no . 2_655 F19 H23A 2.7736 no . 3_656 F19 H23C 3.3163 no . 3_656 F19 H24B 2.9636 no . 1_556 F19 H25A 3.1805 no . 1_556 F19 H25B 3.1750 no . 1_556 F19 H28 3.3939 no . 3_656 F20 H14 2.9409 no . 1_556 F20 H15 3.2632 no . 1_556 F20 H25A 3.2635 no . 1_556 F20 H40 2.8867 no . 4_455 F21 H5 2.9682 no . 4_455 F21 H29 3.4113 no . 3_656 F21 H40 2.9640 no . 4_455 F22 H12 2.7084 no . 4_555 F22 H13 3.0400 no . 4_555 F22 H47 3.0813 no . 2_656 F23 H3B 3.4520 no . 1_556 F24 H7 3.4027 no . 4_455 F24 H36 3.0306 no . 4_455 F25 H35 3.3729 no . 3_756 F25 H36 3.0283 no . 3_756 F25 H43 3.3105 no . . F26 H3A 3.0160 no . 4_555 F26 H22A 3.5822 no . 3_756 F26 H23B 3.4228 no . 3_756 F26 H33 3.3141 no . 3_756 F27 H13 2.6742 no . 4_555 F27 H14 2.7622 no . 4_555 F27 H23C 2.9251 no . 2_655 F28 H14 3.2177 no . 4_555 F28 H23B 3.5893 no . 2_655 F28 H23C 2.9437 no . 2_655 F28 H40 3.3058 no . . F28 H41 3.2764 no . . F29 H7 3.4291 no . 4_455 F29 H12 2.7862 no . 4_555 F29 H13 2.8643 no . 4_555 F29 H47 2.8144 no . 2_656 F30 H7 3.0436 no . 4_455 F30 H36 3.1194 no . 4_455 F30 H47 3.5276 no . 2_656 F32 H12 3.2359 no . 3_656 F32 H42 3.2900 no . 3_656 C3 H30 3.0443 no . 2_655 C3 H55 3.3122 no . 4_454 C12 H47 3.3744 no . 3_656 C13 H65 3.0887 no . 4_454 C13 H73 3.2468 no . 4_454 C14 H65 3.0903 no . 4_454 C22 H21C 3.0800 no . 3_755 C22 H22B 3.2326 no . 3_755 C22 H22C 3.4764 no . 3_755 C24 H24A 3.5556 no . 3_655 C24 H24B 3.3972 no . 3_655 C28 H69 3.3364 no . 3_656 C29 H61 3.3017 no . 3_656 C29 H69 3.3049 no . 3_656 C30 H3C 3.2400 no . 2_645 C31 H55 3.4981 no . 3_756 C41 H45 3.5965 no . . C41 H53 3.1346 no . . C42 H45 3.0376 no . . C44 H35 2.9567 no . 3_756 C45 H35 2.8567 no . 3_756 C45 H42 3.4072 no . . C46 H28 3.5686 no . 3_656 C46 H35 2.8735 no . 3_756 C47 H12 3.4691 no . 3_656 C47 H28 3.3278 no . 3_656 C47 H35 2.9593 no . 3_756 C48 H28 3.1972 no . 3_656 C48 H35 2.9886 no . 3_756 C49 H28 3.3319 no . 3_656 C49 H34 3.3699 no . 3_756 C49 H35 2.9810 no . 3_756 C52 H34 3.4079 no . 3_756 C52 H35 3.4477 no . 3_756 C53 H14 3.2681 no . 4_555 C53 H35 3.2407 no . 3_756 C54 H14 3.2736 no . 4_555 C54 H35 3.5805 no . 3_756 C55 H3A 3.4278 no . 4_555 C55 H14 3.5789 no . 4_555 C55 H31 3.5376 no . 3_756 C55 H34 3.3597 no . 3_756 C56 H34 2.9669 no . 3_756 C57 H34 2.9702 no . 3_756 C58 H71 3.5292 no . 4_554 C59 H34 3.4970 no . 3_756 C59 H63 3.2077 no . 4_555 C60 H6 2.8743 no . 4_455 C60 H41 2.9903 no . . C61 H5 3.4366 no . 4_455 C61 H6 3.0155 no . 4_455 C61 H29 3.2315 no . 3_656 C61 H41 3.0169 no . . C61 H42 3.1460 no . . C62 H5 3.3571 no . 4_455 C62 H6 3.2451 no . 4_455 C62 H41 2.9365 no . . C62 H42 3.3410 no . . C63 H6 3.3245 no . 4_455 C63 H41 2.8011 no . . C64 H6 3.1671 no . 4_455 C64 H7 3.5818 no . 4_455 C64 H41 2.7169 no . . C65 H6 2.9475 no . 4_455 C65 H13 3.3214 no . 4_555 C65 H14 3.3477 no . 4_555 C65 H41 2.7842 no . . C66 H3C 3.5186 no . 4_455 C66 H5 3.5110 no . 4_455 C67 H23C 3.2384 no . 2_655 C67 H41 3.5494 no . . C68 H6 2.8165 no . 4_455 C68 H25B 3.4102 no . 1_556 C69 H6 3.0000 no . 4_455 C69 H25B 2.9615 no . 1_556 C69 H29 3.4729 no . 3_656 C70 H6 3.1977 no . 4_455 C70 H25A 3.3721 no . 1_556 C70 H25B 2.9160 no . 1_556 C71 H6 3.2176 no . 4_455 C71 H25A 3.5376 no . 1_556 C71 H25B 3.3062 no . 1_556 C72 H6 3.0052 no . 4_455 C73 H6 2.7971 no . 4_455 C73 H13 3.4532 no . 4_555 C74 H25A 3.4347 no . 1_556 C74 H25B 3.4730 no . 1_556 C74 H40 3.4432 no . 4_455 B1 H6 3.5701 no . 4_455 H3A F10 2.5882 no . 4_454 H3A F26 3.0160 no . 4_454 H3A C55 3.4278 no . 4_454 H3A H30 3.0064 no . 2_655 H3A H55 2.7032 no . 4_454 H3B F23 3.4520 no . 1_554 H3B H30 3.1643 no . 2_655 H3B H55 3.0803 no . 4_454 H3C F14 2.7383 no . 4_554 H3C F15 3.3107 no . 4_554 H3C C30 3.2400 no . 2_655 H3C C66 3.5186 no . 4_554 H3C H29 3.3807 no . 2_655 H3C H30 2.4871 no . 2_655 H5 F14 3.1023 no . 4_554 H5 F15 3.5991 no . 4_554 H5 F21 2.9682 no . 4_554 H5 C61 3.4366 no . 4_554 H5 C62 3.3571 no . 4_554 H5 C66 3.5110 no . 4_554 H5 H29 3.1810 no . 2_655 H5 H61 3.4768 no . 4_554 H6 C60 2.8743 no . 4_554 H6 C61 3.0155 no . 4_554 H6 C62 3.2451 no . 4_554 H6 C63 3.3245 no . 4_554 H6 C64 3.1671 no . 4_554 H6 C65 2.9475 no . 4_554 H6 C68 2.8165 no . 4_554 H6 C69 3.0000 no . 4_554 H6 C70 3.1977 no . 4_554 H6 C71 3.2176 no . 4_554 H6 C72 3.0052 no . 4_554 H6 C73 2.7971 no . 4_554 H6 B1 3.5701 no . 4_554 H6 H61 3.5085 no . 4_554 H6 H65 3.4199 no . 4_554 H6 H69 3.5398 no . 4_554 H6 H73 3.2480 no . 4_554 H7 F4 3.4195 no . 3_756 H7 F16 3.0637 no . 4_554 H7 F18 3.5033 no . 4_554 H7 F24 3.4027 no . 4_554 H7 F29 3.4291 no . 4_554 H7 F30 3.0436 no . 4_554 H7 C64 3.5818 no . 4_554 H12 F3 3.2748 no . 3_656 H12 F4 3.4324 no . 3_656 H12 F13 3.1222 no . . H12 F22 2.7084 no . 4_454 H12 F29 2.7862 no . 4_454 H12 F32 3.2359 no . 3_656 H12 C47 3.4691 no . 3_656 H12 H47 2.6221 no . 3_656 H13 F4 3.1023 no . 3_656 H13 F16 2.6732 no . 4_454 H13 F22 3.0400 no . 4_454 H13 F27 2.6742 no . 4_454 H13 F29 2.8643 no . 4_454 H13 C65 3.3214 no . 4_454 H13 C73 3.4532 no . 4_454 H13 H65 2.4961 no . 4_454 H13 H73 2.5878 no . 4_454 H14 F9 3.3140 no . 4_454 H14 F16 3.2861 no . 4_454 H14 F20 2.9409 no . 1_554 H14 F27 2.7622 no . 4_454 H14 F28 3.2177 no . 4_454 H14 C53 3.2681 no . 4_454 H14 C54 3.2736 no . 4_454 H14 C55 3.5789 no . 4_454 H14 C65 3.3477 no . 4_454 H14 H53 3.5610 no . 4_454 H14 H65 2.4912 no . 4_454 H15 F9 3.3544 no . 4_454 H15 F20 3.2632 no . 1_554 H15 H55 3.5535 no . 4_454 H15 H71 3.5605 no . 1_554 H21A F11 3.3307 no . 1_554 H21A F15 3.0666 no . 4_554 H21A H63 3.0128 no . 4_554 H21B F5 3.1799 no . 1_554 H21B F11 2.7826 no . 1_554 H21B H34 3.2793 no . 3_755 H21B H49 3.3139 no . 1_554 H21B H57 3.1816 no . 1_554 H21C F11 3.2103 no . 1_554 H21C F18 3.3289 no . 4_554 H21C C22 3.0800 no . 3_755 H21C H22A 3.1180 no . 3_755 H21C H22B 2.9090 no . 3_755 H21C H22C 2.7027 no . 3_755 H22A F11 3.1012 no . 3_756 H22A F18 2.8386 no . 2_645 H22A F26 3.5822 no . 3_756 H22A H21C 3.1180 no . 3_755 H22B C22 3.2326 no . 3_755 H22B H21C 2.9090 no . 3_755 H22B H22B 2.8688 no . 3_755 H22B H22C 2.7026 no . 3_755 H22C F5 2.9083 no . 1_554 H22C F18 2.7989 no . 2_645 H22C C22 3.4764 no . 3_755 H22C H21C 2.7027 no . 3_755 H22C H22B 2.7026 no . 3_755 H22C H22C 3.3912 no . 3_755 H23A F19 2.7736 no . 3_656 H23A H24B 3.2277 no . 3_655 H23B F17 3.2724 no . 2_645 H23B F18 3.4972 no . 2_645 H23B F26 3.4228 no . 3_756 H23B F28 3.5893 no . 2_645 H23C F6 3.5150 no . 1_554 H23C F16 3.1099 no . 2_645 H23C F17 2.9405 no . 2_645 H23C F18 3.0113 no . 2_645 H23C F19 3.3163 no . 3_656 H23C F27 2.9251 no . 2_645 H23C F28 2.9437 no . 2_645 H23C C67 3.2384 no . 2_645 H23C H24B 3.5968 no . 3_655 H24A F6 2.9697 no . 3_656 H24A C24 3.5556 no . 3_655 H24A H24A 3.4192 no . 3_655 H24A H24B 2.8334 no . 3_655 H24B F6 3.0640 no . 1_554 H24B F19 2.9636 no . 1_554 H24B C24 3.3972 no . 3_655 H24B H23A 3.2277 no . 3_655 H24B H23C 3.5968 no . 3_655 H24B H24A 2.8334 no . 3_655 H24B H24B 3.0802 no . 3_655 H25A F19 3.1805 no . 1_554 H25A F20 3.2635 no . 1_554 H25A C70 3.3721 no . 1_554 H25A C71 3.5376 no . 1_554 H25A C74 3.4347 no . 1_554 H25B F19 3.1750 no . 1_554 H25B C68 3.4102 no . 1_554 H25B C69 2.9615 no . 1_554 H25B C70 2.9160 no . 1_554 H25B C71 3.3062 no . 1_554 H25B C74 3.4730 no . 1_554 H25B H49 2.7902 no . 1_554 H25B H69 3.2575 no . 1_554 H25C F15 3.2608 no . 4_554 H28 F6 3.4003 no . 3_656 H28 F19 3.3939 no . 3_656 H28 C46 3.5686 no . 3_656 H28 C47 3.3278 no . 3_656 H28 C48 3.1972 no . 3_656 H28 C49 3.3319 no . 3_656 H28 H69 2.8219 no . 3_656 H29 F14 2.7050 no . 3_656 H29 F21 3.4113 no . 3_656 H29 C61 3.2315 no . 3_656 H29 C69 3.4729 no . 3_656 H29 H3C 3.3807 no . 2_645 H29 H5 3.1810 no . 2_645 H29 H61 2.4311 no . 3_656 H29 H69 2.7423 no . 3_656 H30 F7 3.4094 no . 3_756 H30 F14 2.6687 no . 3_656 H30 C3 3.0443 no . 2_645 H30 H3A 3.0064 no . 2_645 H30 H3B 3.1643 no . 2_645 H30 H3C 2.4871 no . 2_645 H30 H55 3.2863 no . 3_756 H31 F7 2.9334 no . 3_756 H31 C55 3.5376 no . 3_756 H31 H55 2.8993 no . 3_756 H33 F11 3.2858 no . 3_756 H33 F26 3.3141 no . 3_756 H34 F5 3.3253 no . 3_756 H34 F11 3.0579 no . 3_756 H34 C49 3.3699 no . 3_756 H34 C52 3.4079 no . 3_756 H34 C55 3.3597 no . 3_756 H34 C56 2.9669 no . 3_756 H34 C57 2.9702 no . 3_756 H34 C59 3.4970 no . 3_756 H34 H21B 3.2793 no . 3_755 H34 H49 3.3035 no . 3_756 H34 H57 3.2401 no . 3_756 H35 F2 3.5771 no . 3_756 H35 F25 3.3729 no . 3_756 H35 C44 2.9567 no . 3_756 H35 C45 2.8567 no . 3_756 H35 C46 2.8735 no . 3_756 H35 C47 2.9593 no . 3_756 H35 C48 2.9886 no . 3_756 H35 C49 2.9810 no . 3_756 H35 C52 3.4477 no . 3_756 H35 C53 3.2407 no . 3_756 H35 C54 3.5805 no . 3_756 H35 H45 3.3696 no . 3_756 H35 H47 3.5259 no . 3_756 H35 H49 3.5511 no . 3_756 H35 H53 3.4001 no . 3_756 H36 F2 3.2690 no . 3_756 H36 F7 3.4276 no . . H36 F8 3.2069 no . . H36 F8 3.5878 no . 3_756 H36 F24 3.0306 no . 4_554 H36 F25 3.0283 no . 3_756 H36 F30 3.1194 no . 4_554 H37 F8 2.5857 no . . H40 F9 3.2638 no . . H40 F17 3.4274 no . . H40 F20 2.8867 no . 4_554 H40 F21 2.9640 no . 4_554 H40 F28 3.3058 no . . H40 C74 3.4432 no . 4_554 H40 H71 3.5638 no . 4_554 H41 F17 3.2922 no . . H41 F28 3.2764 no . . H41 C60 2.9903 no . . H41 C61 3.0169 no . . H41 C62 2.9365 no . . H41 C63 2.8011 no . . H41 C64 2.7169 no . . H41 C65 2.7842 no . . H41 C67 3.5494 no . . H41 H45 3.5383 no . . H41 H53 2.9760 no . . H41 H63 3.3329 no . . H41 H65 3.2928 no . . H42 F1 2.7967 no . . H42 F13 2.9637 no . . H42 F32 3.2900 no . 3_656 H42 C45 3.4072 no . . H42 C61 3.1460 no . . H42 C62 3.3410 no . . H42 H45 2.4783 no . . H42 H61 3.1348 no . . H43 F1 2.9485 no . . H43 F25 3.3105 no . . H45 C41 3.5965 no . . H45 C42 3.0376 no . . H45 H35 3.3696 no . 3_756 H45 H41 3.5383 no . . H45 H42 2.4783 no . . H47 F22 3.0813 no . 2_646 H47 F29 2.8144 no . 2_646 H47 F30 3.5276 no . 2_646 H47 C12 3.3744 no . 3_656 H47 H12 2.6221 no . 3_656 H47 H35 3.5259 no . 3_756 H49 H21B 3.3139 no . 1_556 H49 H25B 2.7902 no . 1_556 H49 H34 3.3035 no . 3_756 H49 H35 3.5511 no . 3_756 H53 C41 3.1346 no . . H53 H14 3.5610 no . 4_555 H53 H35 3.4001 no . 3_756 H53 H41 2.9760 no . . H55 C3 3.3122 no . 4_555 H55 C31 3.4981 no . 3_756 H55 H3A 2.7032 no . 4_555 H55 H3B 3.0803 no . 4_555 H55 H15 3.5535 no . 4_555 H55 H30 3.2863 no . 3_756 H55 H31 2.8993 no . 3_756 H57 H21B 3.1816 no . 1_556 H57 H34 3.2401 no . 3_756 H61 C29 3.3017 no . 3_656 H61 H5 3.4768 no . 4_455 H61 H6 3.5085 no . 4_455 H61 H29 2.4311 no . 3_656 H61 H42 3.1348 no . . H63 F11 2.6662 no . 4_454 H63 F12 2.6550 no . 4_454 H63 C59 3.2077 no . 4_454 H63 H21A 3.0128 no . 4_455 H63 H41 3.3329 no . . H65 C13 3.0887 no . 4_555 H65 C14 3.0903 no . 4_555 H65 H6 3.4199 no . 4_455 H65 H13 2.4961 no . 4_555 H65 H14 2.4912 no . 4_555 H65 H41 3.2928 no . . H69 C28 3.3364 no . 3_656 H69 C29 3.3049 no . 3_656 H69 H6 3.5398 no . 4_455 H69 H25B 3.2575 no . 1_556 H69 H28 2.8219 no . 3_656 H69 H29 2.7423 no . 3_656 H71 F9 2.3773 no . 4_455 H71 C58 3.5292 no . 4_455 H71 H15 3.5605 no . 1_556 H71 H40 3.5638 no . 4_455 H73 C13 3.2468 no . 4_555 H73 H6 3.2480 no . 4_455 H73 H13 2.5878 no . 4_555 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 957816' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_20130617_exp271_CpsRhCl(Ph #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C60 H49 B F24 P Rh' _chemical_formula_moiety 'C60 H49 B F24 P Rh' _chemical_formula_weight 1370.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.5908(18) _cell_length_b 15.472(3) _cell_length_c 17.459(3) _cell_angle_alpha 65.085(5) _cell_angle_beta 70.167(6) _cell_angle_gamma 81.773(7) _cell_volume 2901.7(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7723 _cell_measurement_theta_min 3.08 _cell_measurement_theta_max 27.53 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.569 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1380.00 _exptl_absorpt_coefficient_mu 0.438 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.807 _exptl_absorpt_correction_T_max 0.916 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 22533 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measured_fraction_theta_full 0.965 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 12848 _reflns_number_gt 10542 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.1287 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 12848 _refine_ls_number_parameters 788 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.6945P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.900 _refine_diff_density_min -0.800 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.1178 0.9187 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.474514(19) 0.893809(16) 0.291627(15) 0.01741(8) Uani 1.0 2 d . . . P1 P 0.61317(7) 0.79183(6) 0.33863(6) 0.02451(19) Uani 1.0 2 d . . . F1 F 0.0597(2) 0.20222(15) 0.25527(15) 0.0460(6) Uani 1.0 2 d . . . F2 F 0.0322(2) 0.16325(14) 0.39247(14) 0.0433(6) Uani 1.0 2 d . . . F3 F 0.18618(18) 0.23110(15) 0.29864(19) 0.0545(8) Uani 1.0 2 d . . . F4 F -0.28940(17) 0.46604(18) 0.43226(15) 0.0476(7) Uani 1.0 2 d . . . F5 F -0.32118(15) 0.35384(14) 0.40126(14) 0.0369(6) Uani 1.0 2 d . . . F6 F -0.30549(16) 0.49901(15) 0.30487(15) 0.0444(7) Uani 1.0 2 d . . . F7 F -0.1334(2) 0.60698(19) 0.50006(14) 0.0530(8) Uani 1.0 2 d . . . F8 F -0.0801(2) 0.73083(16) 0.50269(13) 0.0445(6) Uani 1.0 2 d . . . F9 F 0.0311(2) 0.61160(17) 0.50897(13) 0.0464(6) Uani 1.0 2 d . . . F10 F 0.16776(18) 0.96813(14) 0.12942(15) 0.0426(6) Uani 1.0 2 d . . . F11 F 0.0158(3) 0.99307(15) 0.22038(16) 0.0565(8) Uani 1.0 2 d . . . F12 F 0.00950(19) 0.96488(14) 0.11143(15) 0.0417(6) Uani 1.0 2 d . . . F13 F 0.36547(17) 0.35865(14) 0.36117(14) 0.0382(6) Uani 1.0 2 d . . . F14 F 0.44935(18) 0.47135(14) 0.35900(13) 0.0339(5) Uani 1.0 2 d . . . F15 F 0.53956(16) 0.38846(14) 0.28443(14) 0.0328(5) Uani 1.0 2 d . . . F16 F 0.5503(3) 0.7397(2) -0.03652(19) 0.0968(14) Uani 1.0 2 d . . . F17 F 0.6324(2) 0.6093(3) -0.02283(18) 0.0962(14) Uani 1.0 2 d . . . F18 F 0.5007(3) 0.6481(3) -0.07693(15) 0.0759(11) Uani 1.0 2 d . . . F19 F 0.08664(17) 0.54524(16) -0.13168(14) 0.0383(6) Uani 1.0 2 d . . . F20 F 0.2167(2) 0.64808(18) -0.18704(14) 0.0547(8) Uani 1.0 2 d . . . F21 F 0.2278(2) 0.5103(2) -0.08445(16) 0.0578(8) Uani 1.0 2 d . . . F22 F -0.24845(16) 0.72245(17) 0.06370(15) 0.0466(6) Uani 1.0 2 d . . . F23 F -0.15763(19) 0.84836(15) 0.02584(15) 0.0425(6) Uani 1.0 2 d . . . F24 F -0.1688(2) 0.80722(18) -0.07469(14) 0.0495(7) Uani 1.0 2 d . . . C1 C 0.4570(3) 0.9939(3) 0.3747(2) 0.0211(7) Uani 1.0 2 d . . . C2 C 0.5039(3) 1.0769(3) 0.3082(2) 0.0214(7) Uani 1.0 2 d . . . C3 C 0.4668(3) 1.1723(3) 0.3111(3) 0.0329(9) Uani 1.0 2 d . . . C4 C 0.5940(3) 1.0728(2) 0.2296(2) 0.0220(7) Uani 1.0 2 d . . . C5 C 0.6732(3) 1.1466(3) 0.1730(3) 0.0312(8) Uani 1.0 2 d . . . C6 C 0.7583(3) 1.1398(3) 0.1013(3) 0.0343(9) Uani 1.0 2 d . . . C7 C 0.7647(3) 1.0604(3) 0.0821(3) 0.0349(9) Uani 1.0 2 d . . . C8 C 0.6848(3) 0.9877(3) 0.1364(2) 0.0287(8) Uani 1.0 2 d . . . C9 C 0.5999(3) 0.9912(2) 0.21069(19) 0.0211(7) Uani 1.0 2 d . . . C10 C 0.3655(3) 0.9760(3) 0.4594(2) 0.0203(7) Uani 1.0 2 d . . . C11 C 0.3701(3) 0.8919(3) 0.5331(2) 0.0271(8) Uani 1.0 2 d . . . C12 C 0.2866(3) 0.8694(3) 0.6146(3) 0.0323(9) Uani 1.0 2 d . . . C13 C 0.1964(4) 0.9297(3) 0.6245(3) 0.0405(10) Uani 1.0 2 d . . . C14 C 0.1884(4) 1.0127(3) 0.5522(3) 0.0386(10) Uani 1.0 2 d . . . C15 C 0.2729(3) 1.0359(3) 0.4709(3) 0.0289(8) Uani 1.0 2 d . . . C16 C 0.3875(3) 0.9444(3) 0.1891(2) 0.0226(7) Uani 1.0 2 d . . . C17 C 0.4244(3) 0.8473(3) 0.2099(2) 0.0245(7) Uani 1.0 2 d . . . C18 C 0.3568(3) 0.7902(3) 0.3007(3) 0.0248(7) Uani 1.0 2 d . . . C19 C 0.2894(3) 0.8525(3) 0.3362(2) 0.0220(7) Uani 1.0 2 d . . . C20 C 0.3095(3) 0.9492(3) 0.2665(2) 0.0222(7) Uani 1.0 2 d . . . C21 C 0.4226(4) 1.0256(3) 0.0997(2) 0.0356(9) Uani 1.0 2 d . . . C22 C 0.4940(4) 0.8075(3) 0.1437(3) 0.0373(9) Uani 1.0 2 d . . . C23 C 0.3520(4) 0.6838(3) 0.3418(3) 0.0412(10) Uani 1.0 2 d . . . C24 C 0.2049(3) 0.8281(3) 0.4265(3) 0.0327(9) Uani 1.0 2 d . . . C25 C 0.2468(3) 1.0361(3) 0.2737(3) 0.0321(8) Uani 1.0 2 d . . . C26 C 0.5636(4) 0.6840(3) 0.4367(3) 0.0416(10) Uani 1.0 2 d . . . C27 C 0.7136(4) 0.7471(3) 0.2626(3) 0.0498(12) Uani 1.0 2 d . . . C28 C 0.7040(4) 0.8429(3) 0.3706(4) 0.0490(12) Uani 1.0 2 d . . . C29 C 0.0457(3) 0.4993(2) 0.24741(18) 0.0154(6) Uani 1.0 2 d . . . C30 C 0.0903(3) 0.4087(2) 0.25766(19) 0.0179(6) Uani 1.0 2 d . . . C31 C 0.0236(3) 0.3272(2) 0.30438(19) 0.0183(6) Uani 1.0 2 d . . . C32 C -0.0919(3) 0.3328(2) 0.3408(2) 0.0203(7) Uani 1.0 2 d . . . C33 C -0.1393(3) 0.4219(2) 0.33086(18) 0.0186(7) Uani 1.0 2 d . . . C34 C -0.0715(3) 0.5026(2) 0.28556(18) 0.0167(6) Uani 1.0 2 d . . . C35 C 0.0758(3) 0.2325(3) 0.3115(3) 0.0241(7) Uani 1.0 2 d . . . C36 C -0.2632(3) 0.4344(3) 0.3668(3) 0.0272(8) Uani 1.0 2 d . . . C37 C 0.0776(3) 0.6727(2) 0.23573(19) 0.0163(6) Uani 1.0 2 d . . . C38 C 0.0357(3) 0.6418(2) 0.32822(19) 0.0183(6) Uani 1.0 2 d . . . C39 C 0.0018(3) 0.7044(3) 0.3706(2) 0.0205(7) Uani 1.0 2 d . . . C40 C 0.0084(3) 0.8020(3) 0.3215(2) 0.0214(7) Uani 1.0 2 d . . . C41 C 0.0522(3) 0.8350(2) 0.2301(2) 0.0197(7) Uani 1.0 2 d . . . C42 C 0.0866(3) 0.7719(2) 0.18833(19) 0.0192(7) Uani 1.0 2 d . . . C43 C -0.0447(3) 0.6638(3) 0.4699(2) 0.0273(8) Uani 1.0 2 d . . . C44 C 0.0602(3) 0.9399(3) 0.1740(3) 0.0291(8) Uani 1.0 2 d . . . C45 C 0.2526(3) 0.5819(2) 0.16974(19) 0.0168(6) Uani 1.0 2 d . . . C46 C 0.2922(3) 0.5202(2) 0.2403(2) 0.0184(6) Uani 1.0 2 d . . . C47 C 0.4054(3) 0.4985(2) 0.2295(2) 0.0198(7) Uani 1.0 2 d . . . C48 C 0.4865(3) 0.5401(3) 0.1468(2) 0.0230(7) Uani 1.0 2 d . . . C49 C 0.4496(3) 0.6040(2) 0.0768(2) 0.0216(7) Uani 1.0 2 d . . . C50 C 0.3363(3) 0.6248(2) 0.08816(19) 0.0197(7) Uani 1.0 2 d . . . C51 C 0.4401(3) 0.4298(3) 0.3073(2) 0.0229(7) Uani 1.0 2 d . . . C52 C 0.5339(3) 0.6499(3) -0.0136(3) 0.0295(8) Uani 1.0 2 d . . . C53 C 0.0819(3) 0.6368(2) 0.09479(18) 0.0156(6) Uani 1.0 2 d . . . C54 C 0.1347(3) 0.5995(2) 0.03008(19) 0.0179(6) Uani 1.0 2 d . . . C55 C 0.0983(3) 0.6204(2) -0.04205(19) 0.0186(7) Uani 1.0 2 d . . . C56 C 0.0046(3) 0.6792(3) -0.05314(19) 0.0211(7) Uani 1.0 2 d . . . C57 C -0.0500(3) 0.7151(2) 0.01024(19) 0.0198(7) Uani 1.0 2 d . . . C58 C -0.0112(3) 0.6948(2) 0.08243(19) 0.0179(6) Uani 1.0 2 d . . . C59 C 0.1574(3) 0.5812(3) -0.1107(2) 0.0267(8) Uani 1.0 2 d . . . C60 C -0.1548(3) 0.7735(3) 0.0054(3) 0.0296(8) Uani 1.0 2 d . . . B1 B 0.1167(3) 0.5996(3) 0.1860(2) 0.0157(7) Uani 1.0 2 d . . . H1 H 0.4880 0.9382 0.3651 0.0253 Uiso 1.0 2 calc R . . H3A H 0.4303 1.1644 0.3729 0.0394 Uiso 1.0 2 calc R . . H3B H 0.4133 1.2009 0.2774 0.0394 Uiso 1.0 2 calc R . . H3C H 0.5327 1.2140 0.2849 0.0394 Uiso 1.0 2 calc R . . H5 H 0.6679 1.2021 0.1845 0.0374 Uiso 1.0 2 calc R . . H6 H 0.8125 1.1893 0.0649 0.0411 Uiso 1.0 2 calc R . . H7 H 0.8229 1.0555 0.0325 0.0419 Uiso 1.0 2 calc R . . H8 H 0.6886 0.9343 0.1221 0.0345 Uiso 1.0 2 calc R . . H11 H 0.4317 0.8494 0.5270 0.0325 Uiso 1.0 2 calc R . . H12 H 0.2918 0.8123 0.6637 0.0387 Uiso 1.0 2 calc R . . H13 H 0.1397 0.9149 0.6805 0.0486 Uiso 1.0 2 calc R . . H14 H 0.1250 1.0535 0.5584 0.0464 Uiso 1.0 2 calc R . . H15 H 0.2677 1.0936 0.4224 0.0347 Uiso 1.0 2 calc R . . H21A H 0.5008 1.0161 0.0674 0.0427 Uiso 1.0 2 calc R . . H21B H 0.4170 1.0855 0.1074 0.0427 Uiso 1.0 2 calc R . . H21C H 0.3730 1.0284 0.0660 0.0427 Uiso 1.0 2 calc R . . H22A H 0.4539 0.8160 0.1017 0.0447 Uiso 1.0 2 calc R . . H22B H 0.5072 0.7394 0.1748 0.0447 Uiso 1.0 2 calc R . . H22C H 0.5666 0.8409 0.1113 0.0447 Uiso 1.0 2 calc R . . H23A H 0.4286 0.6580 0.3284 0.0495 Uiso 1.0 2 calc R . . H23B H 0.3065 0.6619 0.3176 0.0495 Uiso 1.0 2 calc R . . H23C H 0.3176 0.6617 0.4063 0.0495 Uiso 1.0 2 calc R . . H24A H 0.1469 0.7863 0.4345 0.0392 Uiso 1.0 2 calc R . . H24B H 0.1696 0.8867 0.4323 0.0392 Uiso 1.0 2 calc R . . H24C H 0.2429 0.7953 0.4718 0.0392 Uiso 1.0 2 calc R . . H25A H 0.1762 1.0408 0.2602 0.0385 Uiso 1.0 2 calc R . . H25B H 0.2931 1.0926 0.2314 0.0385 Uiso 1.0 2 calc R . . H25C H 0.2297 1.0320 0.3342 0.0385 Uiso 1.0 2 calc R . . H26A H 0.5261 0.7001 0.4882 0.0499 Uiso 1.0 2 calc R . . H26B H 0.6279 0.6418 0.4470 0.0499 Uiso 1.0 2 calc R . . H26C H 0.5100 0.6515 0.4281 0.0499 Uiso 1.0 2 calc R . . H27A H 0.7733 0.7123 0.2880 0.0597 Uiso 1.0 2 calc R . . H27B H 0.7468 0.8005 0.2062 0.0597 Uiso 1.0 2 calc R . . H27C H 0.6754 0.7041 0.2521 0.0597 Uiso 1.0 2 calc R . . H28A H 0.7527 0.7930 0.3985 0.0588 Uiso 1.0 2 calc R . . H28B H 0.6574 0.8701 0.4128 0.0588 Uiso 1.0 2 calc R . . H28C H 0.7508 0.8931 0.3177 0.0588 Uiso 1.0 2 calc R . . H30 H 0.1691 0.4024 0.2318 0.0215 Uiso 1.0 2 calc R . . H32 H -0.1376 0.2772 0.3717 0.0244 Uiso 1.0 2 calc R . . H34 H -0.1061 0.5627 0.2802 0.0201 Uiso 1.0 2 calc R . . H38 H 0.0301 0.5752 0.3636 0.0219 Uiso 1.0 2 calc R . . H40 H -0.0166 0.8451 0.3499 0.0256 Uiso 1.0 2 calc R . . H42 H 0.1172 0.7969 0.1254 0.0230 Uiso 1.0 2 calc R . . H46 H 0.2392 0.4922 0.2978 0.0220 Uiso 1.0 2 calc R . . H48 H 0.5644 0.5252 0.1387 0.0275 Uiso 1.0 2 calc R . . H50 H 0.3144 0.6697 0.0389 0.0236 Uiso 1.0 2 calc R . . H54 H 0.1978 0.5584 0.0363 0.0214 Uiso 1.0 2 calc R . . H56 H -0.0206 0.6939 -0.1028 0.0253 Uiso 1.0 2 calc R . . H58 H -0.0500 0.7216 0.1244 0.0215 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.01900(13) 0.01511(12) 0.01540(12) 0.00106(9) -0.00308(9) -0.00568(9) P1 0.0215(4) 0.0225(4) 0.0213(4) 0.0050(4) -0.0033(4) -0.0053(4) F1 0.0765(17) 0.0332(12) 0.0459(14) 0.0206(12) -0.0340(13) -0.0270(11) F2 0.0621(15) 0.0214(10) 0.0359(12) 0.0057(10) -0.0149(11) -0.0039(9) F3 0.0284(12) 0.0266(12) 0.104(3) 0.0094(10) -0.0229(13) -0.0238(13) F4 0.0286(12) 0.0684(17) 0.0503(14) -0.0010(11) 0.0052(11) -0.0410(13) F5 0.0213(10) 0.0282(11) 0.0456(13) -0.0091(9) -0.0034(9) -0.0031(10) F6 0.0185(10) 0.0350(12) 0.0571(15) 0.0021(9) -0.0163(10) 0.0053(11) F7 0.0549(15) 0.0756(18) 0.0237(11) -0.0374(14) 0.0085(11) -0.0198(12) F8 0.0683(16) 0.0427(13) 0.0247(11) 0.0071(12) -0.0069(11) -0.0236(10) F9 0.0611(15) 0.0517(14) 0.0230(11) 0.0144(12) -0.0214(11) -0.0098(10) F10 0.0424(13) 0.0273(11) 0.0473(13) -0.0135(10) -0.0145(11) -0.0004(10) F11 0.092(2) 0.0226(11) 0.0466(14) 0.0042(12) -0.0065(14) -0.0193(11) F12 0.0533(14) 0.0259(11) 0.0518(14) 0.0056(10) -0.0350(12) -0.0083(10) F13 0.0316(11) 0.0299(11) 0.0399(12) -0.0053(9) -0.0170(10) 0.0044(10) F14 0.0475(13) 0.0327(11) 0.0340(11) 0.0120(10) -0.0276(10) -0.0171(9) F15 0.0267(10) 0.0321(11) 0.0425(12) 0.0136(9) -0.0185(9) -0.0158(10) F16 0.128(3) 0.0538(18) 0.0636(19) -0.0504(19) 0.048(2) -0.0262(15) F17 0.0303(14) 0.125(3) 0.0476(16) 0.0291(16) 0.0139(12) 0.0155(17) F18 0.0527(16) 0.145(3) 0.0251(12) -0.0391(18) 0.0057(12) -0.0316(16) F19 0.0385(12) 0.0530(14) 0.0373(12) -0.0040(11) -0.0095(10) -0.0314(11) F20 0.0610(16) 0.0607(16) 0.0303(12) -0.0294(13) 0.0225(11) -0.0263(12) F21 0.0650(16) 0.0817(19) 0.0498(15) 0.0521(15) -0.0357(13) -0.0501(14) F22 0.0207(11) 0.0598(15) 0.0505(14) 0.0102(10) -0.0088(10) -0.0190(12) F23 0.0504(14) 0.0390(13) 0.0445(13) 0.0256(11) -0.0255(11) -0.0223(11) F24 0.0547(15) 0.0686(17) 0.0325(12) 0.0363(13) -0.0307(11) -0.0249(12) C1 0.0226(16) 0.0234(15) 0.0224(16) 0.0005(13) -0.0081(13) -0.0134(13) C2 0.0235(16) 0.0212(15) 0.0256(16) 0.0012(13) -0.0136(13) -0.0107(13) C3 0.034(2) 0.0191(16) 0.043(3) -0.0006(15) -0.0064(17) -0.0144(16) C4 0.0198(15) 0.0188(15) 0.0232(16) -0.0021(12) -0.0081(13) -0.0027(13) C5 0.0315(19) 0.0242(17) 0.0313(19) -0.0071(15) -0.0101(15) -0.0025(15) C6 0.0274(18) 0.0331(19) 0.0319(19) -0.0115(16) -0.0087(15) -0.0002(16) C7 0.0262(18) 0.041(2) 0.0198(17) -0.0006(16) -0.0025(14) 0.0007(15) C8 0.0282(18) 0.0262(17) 0.0209(16) 0.0001(14) 0.0002(14) -0.0053(14) C9 0.0207(15) 0.0198(15) 0.0159(14) 0.0006(12) -0.0055(12) -0.0011(12) C10 0.0231(15) 0.0242(16) 0.0214(15) -0.0009(13) -0.0079(13) -0.0154(13) C11 0.0253(17) 0.0323(18) 0.0256(17) -0.0042(15) -0.0058(14) -0.0137(15) C12 0.037(2) 0.038(2) 0.0215(17) -0.0103(17) -0.0070(15) -0.0104(15) C13 0.039(3) 0.056(3) 0.0262(19) -0.014(2) 0.0066(17) -0.0248(18) C14 0.034(2) 0.049(3) 0.042(3) 0.0028(18) -0.0027(17) -0.034(2) C15 0.0305(18) 0.0330(19) 0.0293(18) 0.0012(15) -0.0082(15) -0.0193(15) C16 0.0302(17) 0.0210(15) 0.0168(15) -0.0008(13) -0.0091(13) -0.0060(13) C17 0.0334(18) 0.0233(16) 0.0205(16) 0.0019(14) -0.0086(14) -0.0125(13) C18 0.0327(18) 0.0182(15) 0.0291(17) -0.0024(14) -0.0152(15) -0.0098(14) C19 0.0206(15) 0.0265(16) 0.0206(15) -0.0057(13) -0.0088(13) -0.0072(13) C20 0.0246(16) 0.0254(16) 0.0242(16) 0.0069(13) -0.0144(13) -0.0136(14) C21 0.043(3) 0.034(2) 0.0188(17) 0.0036(17) -0.0082(16) -0.0028(15) C22 0.049(3) 0.039(2) 0.0313(19) 0.0100(18) -0.0120(17) -0.0250(17) C23 0.059(3) 0.0192(17) 0.045(3) -0.0062(18) -0.019(2) -0.0074(16) C24 0.0265(18) 0.044(2) 0.0239(17) -0.0084(16) -0.0031(14) -0.0112(16) C25 0.038(2) 0.0319(19) 0.038(2) 0.0157(16) -0.0217(17) -0.0218(16) C26 0.034(2) 0.037(2) 0.032(2) 0.0047(17) -0.0069(17) 0.0017(17) C27 0.055(3) 0.043(3) 0.032(2) 0.028(2) -0.0069(19) -0.0111(19) C28 0.036(3) 0.048(3) 0.074(3) 0.0068(19) -0.032(3) -0.025(3) C29 0.0179(14) 0.0172(14) 0.0113(13) 0.0014(12) -0.0066(11) -0.0047(11) C30 0.0167(14) 0.0171(14) 0.0186(14) 0.0027(12) -0.0073(12) -0.0053(12) C31 0.0233(15) 0.0183(14) 0.0168(14) 0.0016(12) -0.0107(12) -0.0074(12) C32 0.0211(15) 0.0195(15) 0.0176(14) -0.0037(12) -0.0057(12) -0.0040(12) C33 0.0169(14) 0.0237(15) 0.0119(13) -0.0002(12) -0.0056(11) -0.0031(12) C34 0.0181(14) 0.0163(14) 0.0172(14) 0.0025(12) -0.0081(12) -0.0068(12) C35 0.0250(16) 0.0205(16) 0.0302(17) 0.0018(13) -0.0126(14) -0.0107(14) C36 0.0236(17) 0.0257(17) 0.0277(17) -0.0030(14) -0.0056(14) -0.0073(14) C37 0.0123(13) 0.0211(15) 0.0180(14) 0.0019(11) -0.0063(11) -0.0094(12) C38 0.0198(15) 0.0193(14) 0.0163(14) -0.0008(12) -0.0074(12) -0.0060(12) C39 0.0164(14) 0.0296(17) 0.0188(15) 0.0006(13) -0.0068(12) -0.0118(13) C40 0.0209(15) 0.0252(16) 0.0238(16) 0.0049(13) -0.0080(13) -0.0159(13) C41 0.0198(15) 0.0191(15) 0.0232(16) 0.0002(12) -0.0086(13) -0.0098(13) C42 0.0183(15) 0.0222(15) 0.0163(14) -0.0011(12) -0.0055(12) -0.0066(12) C43 0.0332(19) 0.0319(18) 0.0216(16) -0.0030(15) -0.0086(14) -0.0142(14) C44 0.038(2) 0.0218(16) 0.0311(18) 0.0018(15) -0.0132(16) -0.0123(15) C45 0.0167(14) 0.0168(14) 0.0196(15) 0.0015(12) -0.0074(12) -0.0089(12) C46 0.0175(14) 0.0210(15) 0.0181(14) 0.0003(12) -0.0060(12) -0.0090(12) C47 0.0190(15) 0.0201(15) 0.0244(16) 0.0029(12) -0.0114(13) -0.0099(13) C48 0.0141(14) 0.0266(16) 0.0293(17) 0.0025(13) -0.0069(13) -0.0129(14) C49 0.0209(15) 0.0211(15) 0.0208(15) -0.0026(13) -0.0024(13) -0.0088(13) C50 0.0213(15) 0.0205(15) 0.0171(14) 0.0010(12) -0.0081(12) -0.0061(12) C51 0.0217(16) 0.0226(16) 0.0275(17) 0.0046(13) -0.0123(13) -0.0109(14) C52 0.0210(17) 0.0350(19) 0.0262(18) -0.0023(15) -0.0030(14) -0.0091(15) C53 0.0142(14) 0.0160(14) 0.0141(14) -0.0020(11) -0.0027(11) -0.0043(11) C54 0.0150(14) 0.0206(15) 0.0182(14) 0.0007(12) -0.0042(12) -0.0088(12) C55 0.0166(14) 0.0225(15) 0.0143(14) -0.0015(12) -0.0024(11) -0.0066(12) C56 0.0205(15) 0.0248(16) 0.0162(14) 0.0017(13) -0.0076(12) -0.0056(13) C57 0.0175(15) 0.0220(15) 0.0177(15) 0.0034(12) -0.0060(12) -0.0065(12) C58 0.0165(14) 0.0204(15) 0.0149(14) -0.0001(12) -0.0039(11) -0.0060(12) C59 0.0241(17) 0.0365(19) 0.0227(16) 0.0046(15) -0.0077(14) -0.0159(15) C60 0.0288(18) 0.039(2) 0.0226(17) 0.0132(15) -0.0140(14) -0.0138(15) B1 0.0148(15) 0.0198(16) 0.0137(15) 0.0003(13) -0.0045(12) -0.0077(13) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh1 P1 2.3030(10) yes . . Rh1 C1 2.475(5) yes . . Rh1 C9 2.033(3) yes . . Rh1 C16 2.219(4) yes . . Rh1 C17 2.136(5) yes . . Rh1 C18 2.258(4) yes . . Rh1 C19 2.286(4) yes . . Rh1 C20 2.243(4) yes . . P1 C26 1.809(4) yes . . P1 C27 1.796(5) yes . . P1 C28 1.819(7) yes . . F1 C35 1.333(6) yes . . F2 C35 1.346(4) yes . . F3 C35 1.328(5) yes . . F4 C36 1.350(6) yes . . F5 C36 1.334(4) yes . . F6 C36 1.334(4) yes . . F7 C43 1.338(5) yes . . F8 C43 1.339(5) yes . . F9 C43 1.335(5) yes . . F10 C44 1.341(4) yes . . F11 C44 1.330(5) yes . . F12 C44 1.340(6) yes . . F13 C51 1.343(4) yes . . F14 C51 1.350(6) yes . . F15 C51 1.336(4) yes . . F16 C52 1.301(5) yes . . F17 C52 1.299(5) yes . . F18 C52 1.320(6) yes . . F19 C59 1.332(6) yes . . F20 C59 1.337(4) yes . . F21 C59 1.332(5) yes . . F22 C60 1.351(4) yes . . F23 C60 1.340(6) yes . . F24 C60 1.336(5) yes . . C1 C2 1.357(4) yes . . C1 C10 1.477(4) yes . . C2 C3 1.500(6) yes . . C2 C4 1.473(5) yes . . C4 C5 1.408(5) yes . . C4 C9 1.419(6) yes . . C5 C6 1.377(5) yes . . C6 C7 1.387(7) yes . . C7 C8 1.399(5) yes . . C8 C9 1.388(5) yes . . C10 C11 1.403(4) yes . . C10 C15 1.396(5) yes . . C11 C12 1.387(5) yes . . C12 C13 1.375(6) yes . . C13 C14 1.391(5) yes . . C14 C15 1.389(5) yes . . C16 C17 1.435(5) yes . . C16 C20 1.399(5) yes . . C16 C21 1.500(4) yes . . C17 C18 1.463(4) yes . . C17 C22 1.497(6) yes . . C18 C19 1.395(5) yes . . C18 C23 1.494(5) yes . . C19 C20 1.465(4) yes . . C19 C24 1.494(5) yes . . C20 C25 1.490(6) yes . . C29 C30 1.394(5) yes . . C29 C34 1.401(4) yes . . C29 B1 1.645(5) yes . . C30 C31 1.390(4) yes . . C31 C32 1.381(4) yes . . C31 C35 1.490(5) yes . . C32 C33 1.384(5) yes . . C33 C34 1.389(4) yes . . C33 C36 1.489(5) yes . . C37 C38 1.399(5) yes . . C37 C42 1.404(4) yes . . C37 B1 1.628(6) yes . . C38 C39 1.392(6) yes . . C39 C40 1.386(5) yes . . C39 C43 1.498(5) yes . . C40 C41 1.382(5) yes . . C41 C42 1.391(6) yes . . C41 C44 1.497(4) yes . . C45 C46 1.402(5) yes . . C45 C50 1.402(4) yes . . C45 B1 1.638(5) yes . . C46 C47 1.383(5) yes . . C47 C48 1.396(4) yes . . C47 C51 1.490(5) yes . . C48 C49 1.387(5) yes . . C49 C50 1.380(5) yes . . C49 C52 1.502(4) yes . . C53 C54 1.407(5) yes . . C53 C58 1.391(4) yes . . C53 B1 1.640(5) yes . . C54 C55 1.381(6) yes . . C55 C56 1.399(5) yes . . C55 C59 1.495(6) yes . . C56 C57 1.377(5) yes . . C57 C58 1.402(6) yes . . C57 C60 1.495(5) yes . . Rh1 H1 1.753 no . . C1 H1 0.950 no . . C3 H3A 0.980 no . . C3 H3B 0.980 no . . C3 H3C 0.980 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C21 H21A 0.980 no . . C21 H21B 0.980 no . . C21 H21C 0.980 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . C24 H24A 0.980 no . . C24 H24B 0.980 no . . C24 H24C 0.980 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C34 H34 0.950 no . . C38 H38 0.950 no . . C40 H40 0.950 no . . C42 H42 0.950 no . . C46 H46 0.950 no . . C48 H48 0.950 no . . C50 H50 0.950 no . . C54 H54 0.950 no . . C56 H56 0.950 no . . C58 H58 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Rh1 C1 98.41(8) yes . . . P1 Rh1 C9 86.30(9) yes . . . P1 Rh1 C16 142.96(10) yes . . . P1 Rh1 C17 107.71(10) yes . . . P1 Rh1 C18 100.77(9) yes . . . P1 Rh1 C19 124.51(8) yes . . . P1 Rh1 C20 161.69(9) yes . . . C1 Rh1 C9 77.14(13) yes . . . C1 Rh1 C16 117.13(12) yes . . . C1 Rh1 C17 153.65(12) yes . . . C1 Rh1 C18 133.11(11) yes . . . C1 Rh1 C19 99.46(13) yes . . . C1 Rh1 C20 90.93(14) yes . . . C9 Rh1 C16 91.49(13) yes . . . C9 Rh1 C17 107.46(14) yes . . . C9 Rh1 C18 146.14(15) yes . . . C9 Rh1 C19 148.96(12) yes . . . C9 Rh1 C20 111.23(12) yes . . . C16 Rh1 C17 38.43(13) yes . . . C16 Rh1 C18 63.01(12) yes . . . C16 Rh1 C19 62.20(11) yes . . . C16 Rh1 C20 36.55(12) yes . . . C17 Rh1 C18 38.77(12) yes . . . C17 Rh1 C19 62.85(13) yes . . . C17 Rh1 C20 63.00(15) yes . . . C18 Rh1 C19 35.76(13) yes . . . C18 Rh1 C20 61.81(13) yes . . . C19 Rh1 C20 37.74(10) yes . . . Rh1 P1 C26 115.57(13) yes . . . Rh1 P1 C27 118.29(16) yes . . . Rh1 P1 C28 113.92(15) yes . . . C26 P1 C27 102.40(18) yes . . . C26 P1 C28 102.2(3) yes . . . C27 P1 C28 102.3(3) yes . . . Rh1 C1 C2 101.5(3) yes . . . Rh1 C1 C10 120.3(3) yes . . . C2 C1 C10 130.5(4) yes . . . C1 C2 C3 122.7(3) yes . . . C1 C2 C4 118.4(3) yes . . . C3 C2 C4 118.9(3) yes . . . C2 C4 C5 122.4(4) yes . . . C2 C4 C9 118.2(3) yes . . . C5 C4 C9 119.3(3) yes . . . C4 C5 C6 121.2(4) yes . . . C5 C6 C7 119.9(4) yes . . . C6 C7 C8 119.5(4) yes . . . C7 C8 C9 121.9(4) yes . . . Rh1 C9 C4 115.8(2) yes . . . Rh1 C9 C8 125.9(3) yes . . . C4 C9 C8 118.1(3) yes . . . C1 C10 C11 118.1(3) yes . . . C1 C10 C15 124.5(3) yes . . . C11 C10 C15 117.4(3) yes . . . C10 C11 C12 121.5(3) yes . . . C11 C12 C13 120.0(3) yes . . . C12 C13 C14 119.8(4) yes . . . C13 C14 C15 120.1(4) yes . . . C10 C15 C14 121.1(3) yes . . . Rh1 C16 C17 67.7(3) yes . . . Rh1 C16 C20 72.7(3) yes . . . Rh1 C16 C21 126.8(3) yes . . . C17 C16 C20 107.8(3) yes . . . C17 C16 C21 126.2(3) yes . . . C20 C16 C21 126.0(3) yes . . . Rh1 C17 C16 73.9(3) yes . . . Rh1 C17 C18 75.1(3) yes . . . Rh1 C17 C22 129.8(3) yes . . . C16 C17 C18 107.7(3) yes . . . C16 C17 C22 125.5(3) yes . . . C18 C17 C22 124.7(3) yes . . . Rh1 C18 C17 66.1(3) yes . . . Rh1 C18 C19 73.2(3) yes . . . Rh1 C18 C23 131.8(3) yes . . . C17 C18 C19 107.7(3) yes . . . C17 C18 C23 124.7(4) yes . . . C19 C18 C23 127.1(3) yes . . . Rh1 C19 C18 71.1(2) yes . . . Rh1 C19 C20 69.57(18) yes . . . Rh1 C19 C24 127.8(3) yes . . . C18 C19 C20 107.8(3) yes . . . C18 C19 C24 127.8(3) yes . . . C20 C19 C24 124.3(3) yes . . . Rh1 C20 C16 70.8(2) yes . . . Rh1 C20 C19 72.69(19) yes . . . Rh1 C20 C25 128.2(4) yes . . . C16 C20 C19 108.6(3) yes . . . C16 C20 C25 125.6(3) yes . . . C19 C20 C25 125.4(3) yes . . . C30 C29 C34 115.3(3) yes . . . C30 C29 B1 125.1(3) yes . . . C34 C29 B1 119.2(3) yes . . . C29 C30 C31 122.3(3) yes . . . C30 C31 C32 121.0(3) yes . . . C30 C31 C35 119.8(3) yes . . . C32 C31 C35 119.1(3) yes . . . C31 C32 C33 118.2(3) yes . . . C32 C33 C34 120.3(3) yes . . . C32 C33 C36 121.6(3) yes . . . C34 C33 C36 118.1(3) yes . . . C29 C34 C33 122.9(3) yes . . . F1 C35 F2 104.8(3) yes . . . F1 C35 F3 107.7(3) yes . . . F1 C35 C31 113.2(3) yes . . . F2 C35 F3 105.3(3) yes . . . F2 C35 C31 112.3(3) yes . . . F3 C35 C31 112.9(3) yes . . . F4 C36 F5 106.1(3) yes . . . F4 C36 F6 105.6(3) yes . . . F4 C36 C33 112.1(4) yes . . . F5 C36 F6 107.5(4) yes . . . F5 C36 C33 113.1(3) yes . . . F6 C36 C33 112.0(3) yes . . . C38 C37 C42 115.1(4) yes . . . C38 C37 B1 122.9(3) yes . . . C42 C37 B1 122.0(3) yes . . . C37 C38 C39 122.9(3) yes . . . C38 C39 C40 120.5(3) yes . . . C38 C39 C43 118.6(3) yes . . . C40 C39 C43 121.0(4) yes . . . C39 C40 C41 118.2(4) yes . . . C40 C41 C42 120.9(3) yes . . . C40 C41 C44 120.3(4) yes . . . C42 C41 C44 118.8(3) yes . . . C37 C42 C41 122.5(3) yes . . . F7 C43 F8 106.2(3) yes . . . F7 C43 F9 106.5(3) yes . . . F7 C43 C39 111.9(4) yes . . . F8 C43 F9 106.1(4) yes . . . F8 C43 C39 113.1(3) yes . . . F9 C43 C39 112.6(3) yes . . . F10 C44 F11 106.4(4) yes . . . F10 C44 F12 105.2(3) yes . . . F10 C44 C41 111.6(3) yes . . . F11 C44 F12 107.3(3) yes . . . F11 C44 C41 113.5(3) yes . . . F12 C44 C41 112.2(4) yes . . . C46 C45 C50 115.3(3) yes . . . C46 C45 B1 120.0(3) yes . . . C50 C45 B1 124.6(3) yes . . . C45 C46 C47 122.6(3) yes . . . C46 C47 C48 120.6(3) yes . . . C46 C47 C51 119.2(3) yes . . . C48 C47 C51 120.1(3) yes . . . C47 C48 C49 117.7(3) yes . . . C48 C49 C50 121.2(3) yes . . . C48 C49 C52 119.5(3) yes . . . C50 C49 C52 119.3(3) yes . . . C45 C50 C49 122.4(3) yes . . . F13 C51 F14 105.6(3) yes . . . F13 C51 F15 106.2(3) yes . . . F13 C51 C47 112.5(3) yes . . . F14 C51 F15 106.3(3) yes . . . F14 C51 C47 112.5(3) yes . . . F15 C51 C47 113.2(3) yes . . . F16 C52 F17 106.9(4) yes . . . F16 C52 F18 104.5(4) yes . . . F16 C52 C49 113.2(4) yes . . . F17 C52 F18 104.8(4) yes . . . F17 C52 C49 114.3(3) yes . . . F18 C52 C49 112.2(4) yes . . . C54 C53 C58 115.6(4) yes . . . C54 C53 B1 121.0(3) yes . . . C58 C53 B1 122.7(3) yes . . . C53 C54 C55 122.5(3) yes . . . C54 C55 C56 120.8(4) yes . . . C54 C55 C59 121.3(3) yes . . . C56 C55 C59 117.9(4) yes . . . C55 C56 C57 117.8(4) yes . . . C56 C57 C58 120.9(3) yes . . . C56 C57 C60 120.6(4) yes . . . C58 C57 C60 118.5(4) yes . . . C53 C58 C57 122.3(4) yes . . . F19 C59 F20 105.6(3) yes . . . F19 C59 F21 105.1(4) yes . . . F19 C59 C55 113.0(3) yes . . . F20 C59 F21 107.6(3) yes . . . F20 C59 C55 112.0(4) yes . . . F21 C59 C55 112.9(3) yes . . . F22 C60 F23 105.3(3) yes . . . F22 C60 F24 106.3(4) yes . . . F22 C60 C57 111.7(3) yes . . . F23 C60 F24 107.2(3) yes . . . F23 C60 C57 112.8(4) yes . . . F24 C60 C57 113.0(3) yes . . . C29 B1 C37 110.1(3) yes . . . C29 B1 C45 111.4(3) yes . . . C29 B1 C53 102.0(3) yes . . . C37 B1 C45 107.2(3) yes . . . C37 B1 C53 112.9(3) yes . . . C45 B1 C53 113.3(3) yes . . . P1 Rh1 H1 81.589 no . . . C1 Rh1 H1 17.045 no . . . C9 Rh1 H1 78.788 no . . . C16 Rh1 H1 134.171 no . . . C17 Rh1 H1 168.835 no . . . C18 Rh1 H1 134.828 no . . . C19 Rh1 H1 106.973 no . . . C20 Rh1 H1 106.298 no . . . Rh1 C1 H1 32.737 no . . . C2 C1 H1 114.739 no . . . C10 C1 H1 114.724 no . . . C2 C3 H3A 109.467 no . . . C2 C3 H3B 109.481 no . . . C2 C3 H3C 109.473 no . . . H3A C3 H3B 109.474 no . . . H3A C3 H3C 109.461 no . . . H3B C3 H3C 109.472 no . . . C4 C5 H5 119.418 no . . . C6 C5 H5 119.417 no . . . C5 C6 H6 120.035 no . . . C7 C6 H6 120.050 no . . . C6 C7 H7 120.242 no . . . C8 C7 H7 120.251 no . . . C7 C8 H8 119.025 no . . . C9 C8 H8 119.028 no . . . C10 C11 H11 119.229 no . . . C12 C11 H11 119.233 no . . . C11 C12 H12 120.008 no . . . C13 C12 H12 120.001 no . . . C12 C13 H13 120.098 no . . . C14 C13 H13 120.097 no . . . C13 C14 H14 119.930 no . . . C15 C14 H14 119.940 no . . . C10 C15 H15 119.448 no . . . C14 C15 H15 119.452 no . . . C16 C21 H21A 109.469 no . . . C16 C21 H21B 109.467 no . . . C16 C21 H21C 109.474 no . . . H21A C21 H21B 109.466 no . . . H21A C21 H21C 109.477 no . . . H21B C21 H21C 109.473 no . . . C17 C22 H22A 109.477 no . . . C17 C22 H22B 109.475 no . . . C17 C22 H22C 109.469 no . . . H22A C22 H22B 109.465 no . . . H22A C22 H22C 109.469 no . . . H22B C22 H22C 109.471 no . . . C18 C23 H23A 109.475 no . . . C18 C23 H23B 109.471 no . . . C18 C23 H23C 109.478 no . . . H23A C23 H23B 109.465 no . . . H23A C23 H23C 109.465 no . . . H23B C23 H23C 109.474 no . . . C19 C24 H24A 109.467 no . . . C19 C24 H24B 109.471 no . . . C19 C24 H24C 109.468 no . . . H24A C24 H24B 109.480 no . . . H24A C24 H24C 109.463 no . . . H24B C24 H24C 109.478 no . . . C20 C25 H25A 109.466 no . . . C20 C25 H25B 109.472 no . . . C20 C25 H25C 109.472 no . . . H25A C25 H25B 109.462 no . . . H25A C25 H25C 109.466 no . . . H25B C25 H25C 109.488 no . . . P1 C26 H26A 109.471 no . . . P1 C26 H26B 109.466 no . . . P1 C26 H26C 109.466 no . . . H26A C26 H26B 109.471 no . . . H26A C26 H26C 109.475 no . . . H26B C26 H26C 109.478 no . . . P1 C27 H27A 109.471 no . . . P1 C27 H27B 109.471 no . . . P1 C27 H27C 109.468 no . . . H27A C27 H27B 109.478 no . . . H27A C27 H27C 109.472 no . . . H27B C27 H27C 109.467 no . . . P1 C28 H28A 109.464 no . . . P1 C28 H28B 109.469 no . . . P1 C28 H28C 109.484 no . . . H28A C28 H28B 109.474 no . . . H28A C28 H28C 109.470 no . . . H28B C28 H28C 109.468 no . . . C29 C30 H30 118.841 no . . . C31 C30 H30 118.857 no . . . C31 C32 H32 120.919 no . . . C33 C32 H32 120.916 no . . . C29 C34 H34 118.568 no . . . C33 C34 H34 118.564 no . . . C37 C38 H38 118.564 no . . . C39 C38 H38 118.574 no . . . C39 C40 H40 120.880 no . . . C41 C40 H40 120.891 no . . . C37 C42 H42 118.773 no . . . C41 C42 H42 118.773 no . . . C45 C46 H46 118.680 no . . . C47 C46 H46 118.700 no . . . C47 C48 H48 121.168 no . . . C49 C48 H48 121.165 no . . . C45 C50 H50 118.799 no . . . C49 C50 H50 118.789 no . . . C53 C54 H54 118.745 no . . . C55 C54 H54 118.753 no . . . C55 C56 H56 121.081 no . . . C57 C56 H56 121.083 no . . . C53 C58 H58 118.824 no . . . C57 C58 H58 118.832 no . . . Rh1 H1 C1 130.218 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Rh1 C1 C2 108.78(16) no . . . . P1 Rh1 C1 C10 -98.72(19) no . . . . C1 Rh1 P1 C26 91.49(9) no . . . . C1 Rh1 P1 C27 -146.65(8) no . . . . C1 Rh1 P1 C28 -26.49(7) no . . . . P1 Rh1 C9 C4 -114.6(2) no . . . . P1 Rh1 C9 C8 70.0(3) no . . . . C9 Rh1 P1 C26 167.91(13) no . . . . C9 Rh1 P1 C27 -70.23(12) no . . . . C9 Rh1 P1 C28 49.93(12) no . . . . P1 Rh1 C16 C17 30.91(19) no . . . . P1 Rh1 C16 C20 149.20(8) no . . . . P1 Rh1 C16 C21 -88.5(3) no . . . . C16 Rh1 P1 C26 -104.52(14) no . . . . C16 Rh1 P1 C27 17.34(15) no . . . . C16 Rh1 P1 C28 137.50(14) no . . . . P1 Rh1 C17 C16 -161.05(8) no . . . . P1 Rh1 C17 C18 85.17(12) no . . . . P1 Rh1 C17 C22 -37.9(3) no . . . . C17 Rh1 P1 C26 -84.94(10) no . . . . C17 Rh1 P1 C27 36.92(9) no . . . . C17 Rh1 P1 C28 157.08(9) no . . . . P1 Rh1 C18 C17 -104.93(11) no . . . . P1 Rh1 C18 C19 136.28(11) no . . . . P1 Rh1 C18 C23 11.1(3) no . . . . C18 Rh1 P1 C26 -45.50(11) no . . . . C18 Rh1 P1 C27 76.36(10) no . . . . C18 Rh1 P1 C28 -163.48(10) no . . . . P1 Rh1 C19 C18 -55.49(17) no . . . . P1 Rh1 C19 C20 -173.73(8) no . . . . P1 Rh1 C19 C24 68.2(3) no . . . . C19 Rh1 P1 C26 -16.15(15) no . . . . C19 Rh1 P1 C27 105.71(13) no . . . . C19 Rh1 P1 C28 -134.13(13) no . . . . C1 Rh1 C9 C4 -15.07(19) no . . . . C1 Rh1 C9 C8 169.5(3) no . . . . C9 Rh1 C1 C2 24.56(17) no . . . . C9 Rh1 C1 C10 177.1(3) no . . . . C1 Rh1 C16 C17 -166.95(9) no . . . . C1 Rh1 C16 C20 -48.66(16) no . . . . C1 Rh1 C16 C21 73.7(3) no . . . . C16 Rh1 C1 C2 -60.5(2) no . . . . C16 Rh1 C1 C10 92.0(2) no . . . . C1 Rh1 C17 C16 26.9(3) no . . . . C1 Rh1 C17 C18 -86.9(3) no . . . . C1 Rh1 C17 C22 150.06(18) no . . . . C17 Rh1 C1 C2 -78.9(3) no . . . . C17 Rh1 C1 C10 73.6(3) no . . . . C1 Rh1 C18 C17 142.62(12) no . . . . C1 Rh1 C18 C19 23.8(3) no . . . . C1 Rh1 C18 C23 -101.3(3) no . . . . C18 Rh1 C1 C2 -137.82(16) no . . . . C18 Rh1 C1 C10 14.7(3) no . . . . C1 Rh1 C19 C18 -162.60(12) no . . . . C1 Rh1 C19 C20 79.15(15) no . . . . C1 Rh1 C19 C24 -39.0(3) no . . . . C19 Rh1 C1 C2 -123.98(17) no . . . . C19 Rh1 C1 C10 28.5(2) no . . . . C1 Rh1 C20 C16 138.07(14) no . . . . C1 Rh1 C20 C19 -104.33(15) no . . . . C1 Rh1 C20 C25 17.4(2) no . . . . C20 Rh1 C1 C2 -87.02(17) no . . . . C20 Rh1 C1 C10 65.5(2) no . . . . C9 Rh1 C16 C17 116.75(13) no . . . . C9 Rh1 C16 C20 -124.97(16) no . . . . C9 Rh1 C16 C21 -2.6(3) no . . . . C16 Rh1 C9 C4 102.4(3) no . . . . C16 Rh1 C9 C8 -73.0(3) no . . . . C9 Rh1 C17 C16 -69.36(15) no . . . . C9 Rh1 C17 C18 176.85(12) no . . . . C9 Rh1 C17 C22 53.8(3) no . . . . C17 Rh1 C9 C4 138.0(2) no . . . . C17 Rh1 C9 C8 -37.4(3) no . . . . C9 Rh1 C18 C17 -5.4(3) no . . . . C9 Rh1 C18 C19 -124.19(19) no . . . . C9 Rh1 C18 C23 110.7(3) no . . . . C18 Rh1 C9 C4 141.6(2) no . . . . C18 Rh1 C9 C8 -33.9(4) no . . . . C9 Rh1 C19 C18 116.6(3) no . . . . C9 Rh1 C19 C20 -1.6(4) no . . . . C9 Rh1 C19 C24 -119.7(3) no . . . . C19 Rh1 C9 C4 71.9(4) no . . . . C19 Rh1 C9 C8 -103.5(3) no . . . . C9 Rh1 C20 C16 61.5(2) no . . . . C9 Rh1 C20 C19 179.11(16) no . . . . C9 Rh1 C20 C25 -59.1(3) no . . . . C20 Rh1 C9 C4 70.9(3) no . . . . C20 Rh1 C9 C8 -104.6(3) no . . . . C16 Rh1 C17 C16 0.00(12) no . . . . C16 Rh1 C17 C18 -113.8(3) no . . . . C16 Rh1 C17 C22 123.1(3) no . . . . C17 Rh1 C16 C17 -0.00(13) no . . . . C17 Rh1 C16 C20 118.3(2) no . . . . C17 Rh1 C16 C21 -119.4(3) no . . . . C16 Rh1 C18 C17 39.66(12) no . . . . C16 Rh1 C18 C19 -79.14(15) no . . . . C16 Rh1 C18 C23 155.7(3) no . . . . C18 Rh1 C16 C17 -40.02(12) no . . . . C18 Rh1 C16 C20 78.27(15) no . . . . C18 Rh1 C16 C21 -159.4(3) no . . . . C16 Rh1 C19 C18 81.62(17) no . . . . C16 Rh1 C19 C20 -36.63(14) no . . . . C16 Rh1 C19 C24 -154.7(3) no . . . . C19 Rh1 C16 C17 -80.47(15) no . . . . C19 Rh1 C16 C20 37.82(14) no . . . . C19 Rh1 C16 C21 160.2(3) no . . . . C16 Rh1 C20 C16 -0.00(15) no . . . . C16 Rh1 C20 C19 117.6(3) no . . . . C16 Rh1 C20 C25 -120.6(3) no . . . . C20 Rh1 C16 C17 -118.3(3) no . . . . C20 Rh1 C16 C20 -0.00(16) no . . . . C20 Rh1 C16 C21 122.3(4) no . . . . C17 Rh1 C18 C17 0.00(14) no . . . . C17 Rh1 C18 C19 -118.8(3) no . . . . C17 Rh1 C18 C23 116.1(4) no . . . . C18 Rh1 C17 C16 113.8(3) no . . . . C18 Rh1 C17 C18 0.00(13) no . . . . C18 Rh1 C17 C22 -123.1(3) no . . . . C17 Rh1 C19 C18 38.08(13) no . . . . C17 Rh1 C19 C20 -80.17(16) no . . . . C17 Rh1 C19 C24 161.7(3) no . . . . C19 Rh1 C17 C16 78.65(14) no . . . . C19 Rh1 C17 C18 -35.14(12) no . . . . C19 Rh1 C17 C22 -158.2(3) no . . . . C17 Rh1 C20 C16 -37.89(13) no . . . . C17 Rh1 C20 C19 79.71(17) no . . . . C17 Rh1 C20 C25 -158.5(3) no . . . . C20 Rh1 C17 C16 36.05(11) no . . . . C20 Rh1 C17 C18 -77.73(14) no . . . . C20 Rh1 C17 C22 159.2(3) no . . . . C18 Rh1 C19 C18 -0.00(15) no . . . . C18 Rh1 C19 C20 -118.2(3) no . . . . C18 Rh1 C19 C24 123.6(3) no . . . . C19 Rh1 C18 C17 118.8(3) no . . . . C19 Rh1 C18 C19 -0.00(13) no . . . . C19 Rh1 C18 C23 -125.1(4) no . . . . C18 Rh1 C20 C16 -81.87(18) no . . . . C18 Rh1 C20 C19 35.74(15) no . . . . C18 Rh1 C20 C25 157.5(3) no . . . . C20 Rh1 C18 C17 81.08(15) no . . . . C20 Rh1 C18 C19 -37.72(13) no . . . . C20 Rh1 C18 C23 -162.8(4) no . . . . C19 Rh1 C20 C16 -117.6(3) no . . . . C19 Rh1 C20 C19 -0.00(17) no . . . . C19 Rh1 C20 C25 121.8(4) no . . . . C20 Rh1 C19 C18 118.2(3) no . . . . C20 Rh1 C19 C20 -0.00(18) no . . . . C20 Rh1 C19 C24 -118.1(4) no . . . . Rh1 C1 C2 C3 148.6(3) no . . . . Rh1 C1 C2 C4 -30.5(4) no . . . . Rh1 C1 C10 C11 68.8(4) no . . . . Rh1 C1 C10 C15 -109.5(4) no . . . . C2 C1 C10 C11 -147.7(4) no . . . . C2 C1 C10 C15 33.9(7) no . . . . C10 C1 C2 C3 0.3(7) no . . . . C10 C1 C2 C4 -178.9(4) no . . . . C1 C2 C4 C5 -157.6(4) no . . . . C1 C2 C4 C9 22.6(5) no . . . . C3 C2 C4 C5 23.2(6) no . . . . C3 C2 C4 C9 -156.6(4) no . . . . C2 C4 C5 C6 178.3(3) no . . . . C2 C4 C9 Rh1 4.1(5) no . . . . C2 C4 C9 C8 179.9(3) no . . . . C5 C4 C9 Rh1 -175.7(3) no . . . . C5 C4 C9 C8 0.1(5) no . . . . C9 C4 C5 C6 -2.0(6) no . . . . C4 C5 C6 C7 2.1(6) no . . . . C5 C6 C7 C8 -0.4(6) no . . . . C6 C7 C8 C9 -1.5(6) no . . . . C7 C8 C9 Rh1 176.9(3) no . . . . C7 C8 C9 C4 1.6(5) no . . . . C1 C10 C11 C12 -179.1(4) no . . . . C1 C10 C15 C14 177.9(4) no . . . . C11 C10 C15 C14 -0.4(7) no . . . . C15 C10 C11 C12 -0.7(7) no . . . . C10 C11 C12 C13 0.5(7) no . . . . C11 C12 C13 C14 0.9(8) no . . . . C12 C13 C14 C15 -2.0(8) no . . . . C13 C14 C15 C10 1.7(8) no . . . . Rh1 C16 C17 Rh1 0.000(13) no . . . . Rh1 C16 C17 C18 68.1(3) no . . . . Rh1 C16 C17 C22 -127.8(4) no . . . . Rh1 C16 C20 Rh1 0.0 no . . . . Rh1 C16 C20 C19 -63.2(3) no . . . . Rh1 C16 C20 C25 123.8(4) no . . . . C17 C16 C20 Rh1 58.8(3) no . . . . C17 C16 C20 C19 -4.4(5) no . . . . C17 C16 C20 C25 -177.4(4) no . . . . C20 C16 C17 Rh1 -62.0(3) no . . . . C20 C16 C17 C18 6.2(5) no . . . . C20 C16 C17 C22 170.2(4) no . . . . C21 C16 C17 Rh1 120.1(5) no . . . . C21 C16 C17 C18 -171.7(4) no . . . . C21 C16 C17 C22 -7.7(7) no . . . . C21 C16 C20 Rh1 -123.3(5) no . . . . C21 C16 C20 C19 173.5(4) no . . . . C21 C16 C20 C25 0.5(7) no . . . . Rh1 C17 C18 Rh1 0.000(15) no . . . . Rh1 C17 C18 C19 61.7(3) no . . . . Rh1 C17 C18 C23 -125.4(4) no . . . . C16 C17 C18 Rh1 -67.3(3) no . . . . C16 C17 C18 C19 -5.6(5) no . . . . C16 C17 C18 C23 167.3(4) no . . . . C22 C17 C18 Rh1 128.5(4) no . . . . C22 C17 C18 C19 -169.8(4) no . . . . C22 C17 C18 C23 3.1(7) no . . . . Rh1 C18 C19 Rh1 0.0 no . . . . Rh1 C18 C19 C20 60.1(3) no . . . . Rh1 C18 C19 C24 -123.7(4) no . . . . C17 C18 C19 Rh1 -57.3(3) no . . . . C17 C18 C19 C20 2.9(5) no . . . . C17 C18 C19 C24 179.1(4) no . . . . C23 C18 C19 Rh1 130.1(5) no . . . . C23 C18 C19 C20 -169.8(4) no . . . . C23 C18 C19 C24 6.4(7) no . . . . Rh1 C19 C20 Rh1 0.0 no . . . . Rh1 C19 C20 C16 62.0(3) no . . . . Rh1 C19 C20 C25 -125.0(4) no . . . . C18 C19 C20 Rh1 -61.1(3) no . . . . C18 C19 C20 C16 0.9(5) no . . . . C18 C19 C20 C25 173.9(4) no . . . . C24 C19 C20 Rh1 122.6(4) no . . . . C24 C19 C20 C16 -175.4(4) no . . . . C24 C19 C20 C25 -2.4(7) no . . . . C30 C29 C34 C33 0.2(5) no . . . . C34 C29 C30 C31 -1.5(5) no . . . . C30 C29 B1 C37 -141.2(4) no . . . . C30 C29 B1 C45 -22.4(5) no . . . . C30 C29 B1 C53 98.7(4) no . . . . B1 C29 C30 C31 -174.3(3) no . . . . C34 C29 B1 C37 46.2(5) no . . . . C34 C29 B1 C45 165.0(3) no . . . . C34 C29 B1 C53 -73.8(4) no . . . . B1 C29 C34 C33 173.5(3) no . . . . C29 C30 C31 C32 2.1(6) no . . . . C29 C30 C31 C35 178.8(3) no . . . . C30 C31 C32 C33 -1.2(6) no . . . . C30 C31 C35 F1 -100.7(4) no . . . . C30 C31 C35 F2 140.9(4) no . . . . C30 C31 C35 F3 21.9(5) no . . . . C32 C31 C35 F1 76.1(4) no . . . . C32 C31 C35 F2 -42.3(5) no . . . . C32 C31 C35 F3 -161.3(3) no . . . . C35 C31 C32 C33 -177.9(3) no . . . . C31 C32 C33 C34 -0.1(6) no . . . . C31 C32 C33 C36 179.0(3) no . . . . C32 C33 C34 C29 0.6(6) no . . . . C32 C33 C36 F4 114.6(4) no . . . . C32 C33 C36 F5 -5.3(5) no . . . . C32 C33 C36 F6 -127.0(4) no . . . . C34 C33 C36 F4 -66.3(4) no . . . . C34 C33 C36 F5 173.8(3) no . . . . C34 C33 C36 F6 52.1(5) no . . . . C36 C33 C34 C29 -178.6(3) no . . . . C38 C37 C42 C41 -2.4(5) no . . . . C42 C37 C38 C39 1.9(5) no . . . . C38 C37 B1 C29 28.2(4) no . . . . C38 C37 B1 C45 -93.1(3) no . . . . C38 C37 B1 C53 141.4(3) no . . . . B1 C37 C38 C39 -179.7(3) no . . . . C42 C37 B1 C29 -153.5(3) no . . . . C42 C37 B1 C45 85.1(4) no . . . . C42 C37 B1 C53 -40.3(4) no . . . . B1 C37 C42 C41 179.2(3) no . . . . C37 C38 C39 C40 0.1(5) no . . . . C37 C38 C39 C43 178.5(3) no . . . . C38 C39 C40 C41 -1.8(5) no . . . . C38 C39 C43 F7 -56.6(4) no . . . . C38 C39 C43 F8 -176.5(3) no . . . . C38 C39 C43 F9 63.2(5) no . . . . C40 C39 C43 F7 121.7(4) no . . . . C40 C39 C43 F8 1.9(5) no . . . . C40 C39 C43 F9 -118.4(4) no . . . . C43 C39 C40 C41 179.9(3) no . . . . C39 C40 C41 C42 1.3(5) no . . . . C39 C40 C41 C44 179.5(3) no . . . . C40 C41 C42 C37 0.8(5) no . . . . C40 C41 C44 F10 116.4(4) no . . . . C40 C41 C44 F11 -3.9(5) no . . . . C40 C41 C44 F12 -125.8(4) no . . . . C42 C41 C44 F10 -65.4(5) no . . . . C42 C41 C44 F11 174.3(3) no . . . . C42 C41 C44 F12 52.5(4) no . . . . C44 C41 C42 C37 -177.4(3) no . . . . C46 C45 C50 C49 3.2(6) no . . . . C50 C45 C46 C47 -3.6(6) no . . . . C46 C45 B1 C29 -43.0(5) no . . . . C46 C45 B1 C37 77.5(4) no . . . . C46 C45 B1 C53 -157.3(3) no . . . . B1 C45 C46 C47 176.4(3) no . . . . C50 C45 B1 C29 137.1(4) no . . . . C50 C45 B1 C37 -102.4(4) no . . . . C50 C45 B1 C53 22.8(5) no . . . . B1 C45 C50 C49 -176.9(4) no . . . . C45 C46 C47 C48 1.9(6) no . . . . C45 C46 C47 C51 -178.1(4) no . . . . C46 C47 C48 C49 0.5(6) no . . . . C46 C47 C51 F13 36.5(5) no . . . . C46 C47 C51 F14 -82.7(4) no . . . . C46 C47 C51 F15 156.9(4) no . . . . C48 C47 C51 F13 -143.5(4) no . . . . C48 C47 C51 F14 97.4(4) no . . . . C48 C47 C51 F15 -23.1(6) no . . . . C51 C47 C48 C49 -179.5(4) no . . . . C47 C48 C49 C50 -0.9(6) no . . . . C47 C48 C49 C52 -179.4(4) no . . . . C48 C49 C50 C45 -1.0(6) no . . . . C48 C49 C52 F16 -108.1(4) no . . . . C48 C49 C52 F17 14.7(6) no . . . . C48 C49 C52 F18 133.8(4) no . . . . C50 C49 C52 F16 73.3(5) no . . . . C50 C49 C52 F17 -163.9(4) no . . . . C50 C49 C52 F18 -44.7(5) no . . . . C52 C49 C50 C45 177.5(4) no . . . . C54 C53 C58 C57 -0.2(4) no . . . . C58 C53 C54 C55 1.3(4) no . . . . C54 C53 B1 C29 -80.3(3) no . . . . C54 C53 B1 C37 161.6(3) no . . . . C54 C53 B1 C45 39.6(4) no . . . . B1 C53 C54 C55 171.9(3) no . . . . C58 C53 B1 C29 89.6(4) no . . . . C58 C53 B1 C37 -28.4(4) no . . . . C58 C53 B1 C45 -150.5(3) no . . . . B1 C53 C58 C57 -170.6(3) no . . . . C53 C54 C55 C56 -1.1(5) no . . . . C53 C54 C55 C59 178.8(3) no . . . . C54 C55 C56 C57 -0.2(5) no . . . . C54 C55 C59 F19 133.5(3) no . . . . C54 C55 C59 F20 -107.4(4) no . . . . C54 C55 C59 F21 14.3(5) no . . . . C56 C55 C59 F19 -46.5(4) no . . . . C56 C55 C59 F20 72.6(4) no . . . . C56 C55 C59 F21 -165.7(3) no . . . . C59 C55 C56 C57 179.8(3) no . . . . C55 C56 C57 C58 1.3(5) no . . . . C55 C56 C57 C60 -176.3(3) no . . . . C56 C57 C58 C53 -1.2(5) no . . . . C56 C57 C60 F22 102.5(4) no . . . . C56 C57 C60 F23 -139.1(3) no . . . . C56 C57 C60 F24 -17.3(5) no . . . . C58 C57 C60 F22 -75.1(5) no . . . . C58 C57 C60 F23 43.2(4) no . . . . C58 C57 C60 F24 165.0(3) no . . . . C60 C57 C58 C53 176.5(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C8 3.473(3) no . . F1 C30 3.290(5) no . . F1 C32 3.076(5) no . . F2 C30 3.548(4) no . . F2 C32 2.816(4) no . . F3 C30 2.738(4) no . . F3 C32 3.596(4) no . . F4 C32 3.405(4) no . . F4 C34 2.977(4) no . . F5 C32 2.740(4) no . . F6 C32 3.470(4) no . . F6 C34 2.855(4) no . . F7 C38 2.908(4) no . . F7 C40 3.442(4) no . . F8 C40 2.737(4) no . . F9 C38 2.970(5) no . . F9 C40 3.427(4) no . . F10 C40 3.395(3) no . . F10 C42 2.977(4) no . . F11 C40 2.726(4) no . . F12 C40 3.462(4) no . . F12 C42 2.887(4) no . . F13 C46 2.787(4) no . . F13 C48 3.566(4) no . . F14 C46 3.133(5) no . . F14 C48 3.275(5) no . . F15 C46 3.597(4) no . . F15 C48 2.760(4) no . . F16 C48 3.325(4) no . . F16 C50 3.048(4) no . . F17 C48 2.737(4) no . . F17 C50 3.598(4) no . . F18 C48 3.491(5) no . . F18 C50 2.831(4) no . . F19 C54 3.515(5) no . . F19 C56 2.840(5) no . . F20 C54 3.342(4) no . . F20 C56 3.029(4) no . . F21 C54 2.748(5) no . . F22 C56 3.300(4) no . . F22 C58 3.064(4) no . . F23 C56 3.538(5) no . . F23 C58 2.832(4) no . . F24 C56 2.743(4) no . . C1 C25 3.499(6) no . . C2 C15 3.215(4) no . . C3 C5 2.998(5) no . . C3 C10 3.131(4) no . . C3 C15 3.177(5) no . . C4 C7 2.797(5) no . . C5 C8 2.762(7) no . . C6 C9 2.816(5) no . . C8 C21 3.495(6) no . . C8 C27 3.476(5) no . . C9 C21 3.278(6) no . . C9 C28 3.317(6) no . . C10 C13 2.808(5) no . . C10 C24 3.588(7) no . . C11 C14 2.760(6) no . . C12 C15 2.772(5) no . . C15 C25 3.568(7) no . . C21 C22 3.195(6) no . . C21 C25 3.147(5) no . . C22 C23 3.167(5) no . . C23 C24 3.215(6) no . . C23 C26 3.584(8) no . . C24 C25 3.170(5) no . . C29 C32 2.848(5) no . . C29 C38 3.049(6) no . . C29 C46 3.122(5) no . . C29 C54 3.273(4) no . . C29 C58 3.377(4) no . . C30 C33 2.752(4) no . . C30 C45 3.112(5) no . . C30 C46 3.134(5) no . . C30 C53 3.493(4) no . . C31 C34 2.737(5) no . . C34 C37 3.096(5) no . . C34 C38 3.143(6) no . . C34 C53 3.177(4) no . . C34 C58 3.454(4) no . . C37 C40 2.854(6) no . . C37 C46 3.322(4) no . . C37 C58 3.112(6) no . . C38 C41 2.745(4) no . . C38 C45 3.505(5) no . . C39 C42 2.752(5) no . . C42 C45 3.421(5) no . . C42 C53 3.164(6) no . . C42 C58 3.191(6) no . . C45 C48 2.851(5) no . . C45 C54 3.162(6) no . . C46 C49 2.745(4) no . . C47 C50 2.751(5) no . . C50 C53 3.147(5) no . . C50 C54 3.161(6) no . . C53 C56 2.854(5) no . . C54 C57 2.750(5) no . . C55 C58 2.751(5) no . . F1 F24 3.040(4) no . 2_565 F1 C13 3.557(5) no . 2_566 F1 C25 3.216(5) no . 1_545 F1 C56 3.540(5) no . 2_565 F2 F8 3.156(5) no . 2_566 F2 C13 3.545(6) no . 2_566 F2 C24 3.572(4) no . 2_566 F3 F8 3.538(5) no . 2_566 F3 C3 3.577(5) no . 1_545 F3 C25 3.178(5) no . 1_545 F4 C23 3.502(5) no . 2_566 F5 F14 3.318(3) no . 1_455 F5 F15 2.960(4) no . 1_455 F5 F20 3.530(4) no . 2_565 F5 C11 3.559(5) no . 2_566 F5 C12 3.534(6) no . 2_566 F5 C26 3.304(4) no . 2_566 F6 F14 2.943(3) no . 1_455 F6 F15 2.967(4) no . 1_455 F6 F19 3.571(4) no . 2_565 F6 F20 3.510(4) no . 2_565 F6 C51 3.501(5) no . 1_455 F7 F9 3.491(4) no . 2_566 F7 F13 3.245(3) no . 2_566 F8 F2 3.156(5) no . 2_566 F8 F3 3.538(5) no . 2_566 F8 C31 3.400(5) no . 2_566 F8 C35 3.539(6) no . 2_566 F9 F7 3.491(4) no . 2_566 F9 C31 3.589(5) no . 2_566 F9 C32 3.415(6) no . 2_566 F9 C33 3.333(5) no . 2_566 F9 C34 3.448(4) no . 2_566 F10 F23 3.012(3) no . 2_575 F10 F24 3.194(4) no . 2_575 F10 C16 3.196(5) no . . F10 C20 3.341(5) no . . F10 C21 3.264(5) no . . F10 C25 3.560(6) no . . F11 F24 3.389(3) no . 2_575 F11 C13 3.578(5) no . 2_576 F11 C25 3.560(6) no . . F12 F23 3.201(3) no . 2_575 F12 C7 3.328(5) no . 1_455 F13 F7 3.245(3) no . 2_566 F13 C3 3.319(5) no . 1_545 F14 F5 3.318(3) no . 1_655 F14 F6 2.943(3) no . 1_655 F14 C23 3.266(5) no . . F14 C26 3.320(4) no . 2_666 F15 F5 2.960(4) no . 1_655 F15 F6 2.967(4) no . 1_655 F15 F20 3.067(3) no . 2_665 F15 C3 3.393(5) no . 1_545 F15 C36 3.540(6) no . 1_655 F16 F22 3.460(5) no . 1_655 F16 F24 3.593(5) no . 1_655 F16 C21 3.353(5) no . 2_675 F16 C22 3.544(7) no . . F17 F21 2.901(4) no . 2_665 F17 F22 3.480(6) no . 1_655 F18 C48 3.566(6) no . 2_665 F19 F6 3.571(4) no . 2_565 F19 C29 3.334(5) no . 2_565 F19 C30 3.444(5) no . 2_565 F19 C31 3.457(4) no . 2_565 F19 C32 3.310(4) no . 2_565 F19 C33 3.136(4) no . 2_565 F19 C34 3.141(5) no . 2_565 F19 C53 3.480(5) no . 2_565 F19 C54 3.319(4) no . 2_565 F19 C55 3.400(3) no . 2_565 F20 F5 3.530(4) no . 2_565 F20 F6 3.510(4) no . 2_565 F20 F15 3.067(3) no . 2_665 F20 C32 3.438(5) no . 2_565 F20 C33 3.561(6) no . 2_565 F21 F17 2.901(4) no . 2_665 F21 F22 3.444(5) no . 2_565 F21 C48 3.462(4) no . 2_665 F22 F16 3.460(5) no . 1_455 F22 F17 3.480(6) no . 1_455 F22 F21 3.444(5) no . 2_565 F22 C22 3.384(5) no . 1_455 F22 C27 3.517(6) no . 1_455 F23 F10 3.012(3) no . 2_575 F23 F12 3.201(3) no . 2_575 F23 C8 3.463(5) no . 1_455 F23 C27 3.591(5) no . 1_455 F24 F1 3.040(4) no . 2_565 F24 F10 3.194(4) no . 2_575 F24 F11 3.389(3) no . 2_575 F24 F16 3.593(5) no . 1_455 C3 F3 3.577(5) no . 1_565 C3 F13 3.319(5) no . 1_565 C3 F15 3.393(5) no . 1_565 C7 F12 3.328(5) no . 1_655 C8 F23 3.463(5) no . 1_655 C11 F5 3.559(5) no . 2_566 C12 F5 3.534(6) no . 2_566 C13 F1 3.557(5) no . 2_566 C13 F2 3.545(6) no . 2_566 C13 F11 3.578(5) no . 2_576 C16 F10 3.196(5) no . . C20 F10 3.341(5) no . . C21 F10 3.264(5) no . . C21 F16 3.353(5) no . 2_675 C22 F16 3.544(7) no . . C22 F22 3.384(5) no . 1_655 C23 F4 3.502(5) no . 2_566 C23 F14 3.266(5) no . . C24 F2 3.572(4) no . 2_566 C25 F1 3.216(5) no . 1_565 C25 F3 3.178(5) no . 1_565 C25 F10 3.560(6) no . . C25 F11 3.560(6) no . . C26 F5 3.304(4) no . 2_566 C26 F14 3.320(4) no . 2_666 C27 F22 3.517(6) no . 1_655 C27 F23 3.591(5) no . 1_655 C29 F19 3.334(5) no . 2_565 C30 F19 3.444(5) no . 2_565 C31 F8 3.400(5) no . 2_566 C31 F9 3.589(5) no . 2_566 C31 F19 3.457(4) no . 2_565 C32 F9 3.415(6) no . 2_566 C32 F19 3.310(4) no . 2_565 C32 F20 3.438(5) no . 2_565 C33 F9 3.333(5) no . 2_566 C33 F19 3.136(4) no . 2_565 C33 F20 3.561(6) no . 2_565 C34 F9 3.448(4) no . 2_566 C34 F19 3.141(5) no . 2_565 C35 F8 3.539(6) no . 2_566 C36 F15 3.540(6) no . 1_455 C48 F18 3.566(6) no . 2_665 C48 F21 3.462(4) no . 2_665 C51 F6 3.501(5) no . 1_655 C53 F19 3.480(5) no . 2_565 C54 F19 3.319(4) no . 2_565 C55 F19 3.400(3) no . 2_565 C56 F1 3.540(5) no . 2_565 Rh1 H8 3.1507 no . . Rh1 H21A 3.4743 no . . Rh1 H21B 3.5487 no . . Rh1 H22C 3.3690 no . . Rh1 H23A 3.5261 no . . Rh1 H24C 3.4245 no . . Rh1 H25B 3.5602 no . . Rh1 H25C 3.5391 no . . Rh1 H26C 3.5562 no . . Rh1 H28B 3.5103 no . . P1 H8 3.3454 no . . P1 H23A 3.4188 no . . F1 H30 3.3803 no . . F1 H32 3.0631 no . . F2 H32 2.5915 no . . F3 H30 2.4155 no . . F4 H32 3.5975 no . . F4 H34 2.8455 no . . F5 H32 2.4371 no . . F6 H34 2.6600 no . . F7 H38 2.7428 no . . F8 H40 2.4218 no . . F9 H38 2.8252 no . . F10 H40 3.5857 no . . F10 H42 2.8455 no . . F11 H40 2.4085 no . . F12 H42 2.7084 no . . F13 H46 2.5201 no . . F14 H46 3.1040 no . . F14 H48 3.3844 no . . F15 H48 2.4828 no . . F16 H48 3.4706 no . . F16 H50 2.9660 no . . F17 H48 2.4426 no . . F18 H50 2.6143 no . . F19 H56 2.6454 no . . F20 H54 3.4770 no . . F20 H56 2.9801 no . . F21 H54 2.4168 no . . F22 H56 3.4544 no . . F22 H58 3.0244 no . . F23 H58 2.5735 no . . F24 H56 2.4419 no . . C1 H3A 2.6004 no . . C1 H3B 2.9985 no . . C1 H3C 3.2226 no . . C1 H11 2.6057 no . . C1 H15 2.7277 no . . C1 H25B 3.4962 no . . C1 H25C 3.0941 no . . C1 H28B 3.0271 no . . C2 H5 2.6972 no . . C2 H15 3.0139 no . . C2 H25B 3.2945 no . . C2 H25C 3.4593 no . . C3 H1 3.3313 no . . C3 H5 2.6804 no . . C3 H15 2.6689 no . . C3 H25B 3.5387 no . . C4 H1 2.4939 no . . C4 H3A 3.3434 no . . C4 H3B 2.9349 no . . C4 H3C 2.6633 no . . C4 H6 3.2817 no . . C4 H8 3.2669 no . . C4 H21B 3.5065 no . . C4 H28C 3.2989 no . . C5 H3B 3.3451 no . . C5 H3C 2.6225 no . . C5 H7 3.2507 no . . C6 H8 3.2581 no . . C7 H5 3.2470 no . . C7 H21A 3.5997 no . . C8 H6 3.2662 no . . C8 H21A 2.8580 no . . C8 H22C 3.1326 no . . C8 H27B 2.7402 no . . C8 H28C 3.2223 no . . C9 H5 3.2960 no . . C9 H7 3.2886 no . . C9 H21A 3.0222 no . . C9 H21B 3.2130 no . . C9 H22C 3.5736 no . . C9 H27B 3.2664 no . . C9 H28B 3.5011 no . . C9 H28C 2.9321 no . . C10 H3A 2.7533 no . . C10 H3B 3.5433 no . . C10 H12 3.2884 no . . C10 H14 3.2790 no . . C10 H24B 3.2457 no . . C10 H24C 3.2780 no . . C10 H25C 2.9951 no . . C11 H1 2.6259 no . . C11 H13 3.2512 no . . C11 H15 3.2546 no . . C11 H24B 3.5583 no . . C11 H24C 3.0232 no . . C11 H26A 3.5397 no . . C11 H28B 3.5651 no . . C12 H14 3.2497 no . . C12 H24C 3.3705 no . . C13 H11 3.2442 no . . C13 H15 3.2625 no . . C14 H12 3.2525 no . . C14 H24B 3.4841 no . . C14 H25C 3.5473 no . . C15 H1 3.2889 no . . C15 H3A 2.6009 no . . C15 H3B 3.3212 no . . C15 H11 3.2523 no . . C15 H13 3.2662 no . . C15 H24B 3.2013 no . . C15 H25C 2.6483 no . . C16 H8 3.5702 no . . C16 H22A 2.8607 no . . C16 H22B 3.3818 no . . C16 H22C 2.8659 no . . C16 H25A 3.0041 no . . C16 H25B 2.6961 no . . C16 H25C 3.3033 no . . C17 H8 3.3635 no . . C17 H21A 2.7481 no . . C17 H21B 3.3545 no . . C17 H21C 3.0392 no . . C17 H23A 2.7901 no . . C17 H23B 2.9577 no . . C17 H23C 3.3902 no . . C18 H22A 3.1328 no . . C18 H22B 2.6916 no . . C18 H22C 3.3185 no . . C18 H24A 2.8611 no . . C18 H24B 3.3568 no . . C18 H24C 2.8705 no . . C18 H26C 3.3126 no . . C19 H23A 3.2896 no . . C19 H23B 3.0706 no . . C19 H23C 2.6994 no . . C19 H25A 3.0192 no . . C19 H25B 3.3784 no . . C19 H25C 2.7601 no . . C20 H21A 3.3097 no . . C20 H21B 2.7071 no . . C20 H21C 3.0278 no . . C20 H24A 3.2124 no . . C20 H24B 2.6620 no . . C20 H24C 3.2489 no . . C21 H8 3.5267 no . . C21 H22A 3.1975 no . . C21 H22C 3.1261 no . . C21 H25A 3.4606 no . . C21 H25B 2.8283 no . . C22 H8 3.1813 no . . C22 H21A 2.9286 no . . C22 H21C 3.4429 no . . C22 H23A 2.9806 no . . C22 H23B 3.2808 no . . C22 H27C 3.2699 no . . C23 H22B 2.7506 no . . C23 H24A 3.1564 no . . C23 H24C 3.2426 no . . C23 H26C 2.7551 no . . C24 H23C 2.8533 no . . C24 H25A 3.4221 no . . C24 H25C 2.8817 no . . C25 H3B 3.5589 no . . C25 H15 3.1757 no . . C25 H21B 2.8259 no . . C25 H21C 3.4773 no . . C25 H24B 2.7167 no . . C26 H11 3.4933 no . . C26 H23A 3.1051 no . . C26 H23C 3.4005 no . . C26 H27A 2.9369 no . . C26 H27C 2.9438 no . . C26 H28A 2.8440 no . . C26 H28B 3.0804 no . . C27 H8 2.9627 no . . C27 H22B 3.4729 no . . C27 H22C 3.4393 no . . C27 H26B 2.8123 no . . C27 H26C 3.0926 no . . C27 H28A 2.9492 no . . C27 H28C 2.9477 no . . C28 H1 2.9141 no . . C28 H26A 2.9303 no . . C28 H26B 2.9775 no . . C28 H27A 2.8326 no . . C28 H27B 3.0651 no . . C29 H38 2.6856 no . . C29 H46 2.8318 no . . C29 H54 3.3112 no . . C29 H58 3.4990 no . . C30 H32 3.2730 no . . C30 H34 3.2241 no . . C30 H46 2.8324 no . . C30 H54 3.4560 no . . C32 H30 3.2587 no . . C32 H34 3.2523 no . . C34 H30 3.2267 no . . C34 H32 3.2677 no . . C34 H38 2.7648 no . . C34 H58 3.3447 no . . C35 H30 2.6306 no . . C35 H32 2.6392 no . . C36 H32 2.6912 no . . C36 H34 2.5889 no . . C37 H34 2.7647 no . . C37 H46 3.2292 no . . C37 H58 2.7317 no . . C38 H34 2.8095 no . . C38 H40 3.2729 no . . C38 H42 3.2296 no . . C38 H46 3.2585 no . . C40 H38 3.2578 no . . C40 H42 3.2582 no . . C42 H38 3.2291 no . . C42 H40 3.2729 no . . C42 H58 2.6871 no . . C43 H38 2.6077 no . . C43 H40 2.6854 no . . C44 H40 2.6674 no . . C44 H42 2.6153 no . . C45 H30 2.7416 no . . C45 H38 3.5594 no . . C45 H42 3.4167 no . . C45 H54 2.8131 no . . C46 H30 2.6338 no . . C46 H38 3.4884 no . . C46 H48 3.2762 no . . C46 H50 3.2338 no . . C47 H30 3.4925 no . . C48 H46 3.2625 no . . C48 H50 3.2574 no . . C50 H46 3.2330 no . . C50 H48 3.2714 no . . C50 H54 2.6994 no . . C51 H46 2.6094 no . . C51 H48 2.6777 no . . C52 H48 2.6635 no . . C52 H50 2.6170 no . . C53 H34 3.1381 no . . C53 H42 2.8652 no . . C53 H50 2.8011 no . . C54 H50 2.7204 no . . C54 H56 3.2772 no . . C54 H58 3.2329 no . . C56 H54 3.2654 no . . C56 H58 3.2635 no . . C58 H34 3.0790 no . . C58 H42 2.8682 no . . C58 H54 3.2299 no . . C58 H56 3.2808 no . . C59 H54 2.6523 no . . C59 H56 2.6370 no . . C60 H56 2.6711 no . . C60 H58 2.6186 no . . B1 H30 2.8476 no . . B1 H34 2.7274 no . . B1 H38 2.7898 no . . B1 H42 2.7780 no . . B1 H46 2.7421 no . . B1 H50 2.8382 no . . B1 H54 2.7735 no . . B1 H58 2.7955 no . . H1 H3A 3.5218 no . . H1 H11 2.4540 no . . H1 H15 3.5652 no . . H1 H24C 3.5298 no . . H1 H25C 3.4862 no . . H1 H26A 3.4558 no . . H1 H28B 2.4853 no . . H1 H28C 3.1766 no . . H3A H5 3.5101 no . . H3A H15 2.1867 no . . H3B H5 3.0604 no . . H3B H15 2.5905 no . . H3B H25B 2.9024 no . . H3B H25C 3.3385 no . . H3C H5 2.0397 no . . H3C H15 3.5983 no . . H5 H6 2.3190 no . . H6 H7 2.3409 no . . H7 H8 2.3381 no . . H8 H21A 2.7867 no . . H8 H22C 2.3548 no . . H8 H27B 2.1706 no . . H8 H27C 3.3110 no . . H8 H28C 3.5381 no . . H11 H12 2.3260 no . . H11 H24C 3.1758 no . . H11 H26A 2.6826 no . . H11 H28B 2.8345 no . . H12 H13 2.3269 no . . H13 H14 2.3413 no . . H14 H15 2.3302 no . . H15 H24B 3.5111 no . . H15 H25B 3.2469 no . . H15 H25C 2.3189 no . . H21A H22A 3.0017 no . . H21A H22C 2.5796 no . . H21B H25A 3.2166 no . . H21B H25B 2.2348 no . . H21C H22A 3.1581 no . . H21C H22C 3.5117 no . . H21C H25A 3.5190 no . . H21C H25B 3.2408 no . . H22A H23A 3.5993 no . . H22A H23B 3.5052 no . . H22B H23A 2.3387 no . . H22B H23B 2.8487 no . . H22B H27B 3.5594 no . . H22B H27C 2.7557 no . . H22C H27B 3.0917 no . . H22C H27C 3.0781 no . . H23A H26C 2.2631 no . . H23A H27C 2.9935 no . . H23B H24A 3.3671 no . . H23C H24A 2.7345 no . . H23C H24C 2.6763 no . . H23C H26C 2.5492 no . . H24A H25C 3.5901 no . . H24B H25A 2.9284 no . . H24B H25C 2.2194 no . . H24C H25C 3.4490 no . . H26A H28A 2.9842 no . . H26A H28B 2.8696 no . . H26B H27A 2.6118 no . . H26B H27C 2.9806 no . . H26B H28A 2.6725 no . . H26B H28B 3.3787 no . . H26C H27A 3.3629 no . . H26C H27C 2.9111 no . . H27A H28A 2.6373 no . . H27A H28C 3.0121 no . . H27B H28A 3.3372 no . . H27B H28C 2.8781 no . . H30 H46 2.5346 no . . H30 H54 3.1754 no . . H34 H38 2.6703 no . . H34 H58 2.7389 no . . H38 H46 2.8500 no . . H42 H50 3.2980 no . . H42 H58 2.5556 no . . H50 H54 2.4410 no . . F1 H13 2.9195 no . 2_566 F1 H25A 2.6935 no . 1_545 F1 H25B 3.1664 no . 1_545 F1 H25C 3.2781 no . 1_545 F1 H56 2.6407 no . 2_565 F2 H13 3.4184 no . 2_566 F2 H14 3.1971 no . 1_545 F2 H15 3.1446 no . 1_545 F2 H24A 3.4165 no . 2_566 F2 H24B 3.1158 no . 2_566 F2 H25A 3.4752 no . 1_545 F2 H25C 3.1495 no . 1_545 F3 H3A 3.5864 no . 1_545 F3 H3B 2.7531 no . 1_545 F3 H15 2.6937 no . 1_545 F3 H25A 3.3120 no . 1_545 F3 H25B 2.8289 no . 1_545 F3 H25C 2.8826 no . 1_545 F4 H23C 2.6085 no . 2_566 F4 H26B 2.8542 no . 1_455 F4 H26C 3.5348 no . 1_455 F4 H26C 3.1750 no . 2_566 F4 H27A 3.5930 no . 1_455 F5 H11 3.1854 no . 2_566 F5 H12 3.1503 no . 2_566 F5 H23C 3.2805 no . 2_566 F5 H24C 2.7806 no . 2_566 F5 H26A 2.6383 no . 2_566 F5 H26C 3.0949 no . 2_566 F6 H27A 3.4462 no . 1_455 F6 H27C 2.9060 no . 1_455 F7 H26B 3.3456 no . 1_455 F7 H28A 3.1190 no . 1_455 F7 H38 3.2710 no . 2_566 F7 H46 3.0691 no . 2_566 F8 H14 3.0767 no . 2_576 F8 H24A 2.8028 no . . F8 H28A 3.0337 no . 1_455 F9 H23C 3.4747 no . . F9 H24A 2.8296 no . . F9 H38 2.8205 no . 2_566 F10 H7 2.9626 no . 2_675 F10 H21C 2.5794 no . . F10 H25A 2.9740 no . . F11 H13 2.7999 no . 2_576 F11 H14 3.4583 no . 2_576 F11 H25A 2.6293 no . . F11 H28C 3.4395 no . 1_455 F12 H7 3.0011 no . 1_455 F12 H7 2.7833 no . 2_675 F13 H3A 2.9377 no . 1_545 F13 H3B 3.2327 no . 1_545 F13 H3C 3.2367 no . 1_545 F13 H26A 3.1103 no . 2_666 F13 H26B 3.3757 no . 2_666 F14 H23A 2.6970 no . . F14 H23B 3.1644 no . . F14 H23C 3.4401 no . . F14 H26A 2.9347 no . 2_666 F14 H26B 2.9565 no . 2_666 F14 H26C 3.5714 no . 2_666 F15 H3A 3.4214 no . 1_545 F15 H3B 3.5660 no . 1_545 F15 H3C 2.7092 no . 1_545 F15 H12 3.4670 no . 2_666 F15 H26A 3.4404 no . 2_666 F16 H21A 3.5787 no . 2_675 F16 H21B 2.4836 no . 2_675 F16 H22A 2.9490 no . . F16 H22B 3.5399 no . . F16 H25B 3.4163 no . 2_675 F17 H54 3.1535 no . 2_665 F18 H3B 3.1850 no . 2_675 F18 H3C 3.4878 no . 2_675 F18 H5 3.3218 no . 2_675 F18 H48 3.5617 no . 2_665 F19 H34 3.5602 no . 2_565 F20 H3C 3.5532 no . 2_675 F20 H5 2.9298 no . 2_675 F20 H12 2.7526 no . 1_554 F20 H32 3.3811 no . 2_565 F21 H48 2.5285 no . 2_665 F22 H22B 3.0729 no . 1_455 F22 H22C 2.8675 no . 1_455 F22 H27B 3.1718 no . 1_455 F22 H27C 2.9955 no . 1_455 F23 H7 3.2276 no . 1_455 F23 H8 2.6975 no . 1_455 F23 H21C 3.5289 no . 2_575 F23 H22C 3.2789 no . 1_455 F23 H27B 2.7628 no . 1_455 F24 H21B 3.4315 no . 2_575 F24 H21C 3.3597 no . 2_575 F24 H25A 3.1227 no . 2_575 F24 H25B 3.3134 no . 2_575 C2 H12 3.5535 no . 2_676 C3 H11 3.3561 no . 2_676 C3 H12 3.2694 no . 2_676 C5 H12 3.3461 no . 2_676 C5 H50 3.5582 no . 2_675 C6 H42 3.4700 no . 2_675 C6 H50 3.1911 no . 2_675 C7 H42 3.2801 no . 2_675 C11 H3A 3.2770 no . 2_676 C11 H3C 3.4589 no . 2_676 C12 H3A 3.5946 no . 2_676 C12 H3C 3.1428 no . 2_676 C12 H5 3.4306 no . 2_676 C12 H32 3.0302 no . 2_566 C13 H28B 3.5386 no . 2_676 C13 H28C 3.5046 no . 2_676 C13 H32 3.3572 no . 2_566 C14 H28B 3.1911 no . 2_676 C14 H28C 3.4878 no . 2_676 C14 H40 3.4269 no . 2_576 C15 H28B 3.3262 no . 2_676 C21 H21A 3.0599 no . 2_675 C21 H21C 3.4728 no . 2_675 C21 H22A 3.3033 no . 2_675 C21 H22C 3.3445 no . 2_675 C22 H21A 3.5293 no . 2_675 C22 H21C 3.4462 no . 2_675 C24 H32 3.0530 no . 2_566 C24 H40 3.4147 no . . C27 H34 3.3567 no . 1_655 C27 H58 3.2301 no . 1_655 C28 H40 3.4159 no . 1_655 C32 H24A 3.4203 no . 2_566 C32 H24C 3.1063 no . 2_566 C34 H27A 3.5485 no . 1_455 C35 H15 3.5188 no . 1_545 C35 H25A 3.4058 no . 1_545 C35 H25B 3.5192 no . 1_545 C35 H25C 3.3607 no . 1_545 C36 H23C 3.4437 no . 2_566 C36 H24C 3.5260 no . 2_566 C37 H23B 3.5831 no . . C38 H23B 3.4041 no . . C38 H27A 3.5357 no . 1_455 C39 H24A 3.0711 no . . C39 H27A 3.5978 no . 1_455 C39 H28A 3.2012 no . 1_455 C40 H14 3.5651 no . 2_576 C40 H24A 2.9681 no . . C40 H28A 3.0365 no . 1_455 C40 H28C 3.3563 no . 1_455 C42 H7 3.5372 no . 2_675 C43 H24A 3.0165 no . . C43 H28A 3.2643 no . 1_455 C44 H7 3.3738 no . 2_675 C44 H25A 3.3099 no . . C45 H23B 3.5759 no . . C46 H23B 3.0718 no . . C47 H23B 3.3743 no . . C48 H22B 3.3761 no . . C49 H22A 3.4951 no . . C49 H22B 3.4832 no . . C51 H3C 3.5130 no . 1_545 C51 H26A 3.4221 no . 2_666 C53 H6 2.9945 no . 2_675 C54 H6 3.0288 no . 2_675 C55 H6 3.1206 no . 2_675 C56 H6 3.1860 no . 2_675 C57 H6 3.1338 no . 2_675 C58 H6 3.0206 no . 2_675 C60 H27B 3.4842 no . 1_455 H3A F3 3.5864 no . 1_565 H3A F13 2.9377 no . 1_565 H3A F15 3.4214 no . 1_565 H3A C11 3.2770 no . 2_676 H3A C12 3.5946 no . 2_676 H3A H11 2.7853 no . 2_676 H3A H12 3.3812 no . 2_676 H3A H28B 3.3445 no . 2_676 H3B F3 2.7531 no . 1_565 H3B F13 3.2327 no . 1_565 H3B F15 3.5660 no . 1_565 H3B F18 3.1850 no . 2_675 H3C F13 3.2367 no . 1_565 H3C F15 2.7092 no . 1_565 H3C F18 3.4878 no . 2_675 H3C F20 3.5532 no . 2_675 H3C C11 3.4589 no . 2_676 H3C C12 3.1428 no . 2_676 H3C C51 3.5130 no . 1_565 H3C H11 3.1799 no . 2_676 H3C H12 2.5759 no . 2_676 H5 F18 3.3218 no . 2_675 H5 F20 2.9298 no . 2_675 H5 C12 3.4306 no . 2_676 H5 H12 2.7787 no . 2_676 H5 H50 3.4943 no . 2_675 H6 C53 2.9945 no . 2_675 H6 C54 3.0288 no . 2_675 H6 C55 3.1206 no . 2_675 H6 C56 3.1860 no . 2_675 H6 C57 3.1338 no . 2_675 H6 C58 3.0206 no . 2_675 H6 H42 3.0548 no . 2_675 H6 H50 2.8687 no . 2_675 H6 H54 3.5457 no . 2_675 H6 H58 3.5212 no . 2_675 H7 F10 2.9626 no . 2_675 H7 F12 3.0011 no . 1_655 H7 F12 2.7833 no . 2_675 H7 F23 3.2276 no . 1_655 H7 C42 3.5372 no . 2_675 H7 C44 3.3738 no . 2_675 H7 H42 2.6764 no . 2_675 H8 F23 2.6975 no . 1_655 H8 H21C 3.4240 no . 2_675 H11 F5 3.1854 no . 2_566 H11 C3 3.3561 no . 2_676 H11 H3A 2.7853 no . 2_676 H11 H3C 3.1799 no . 2_676 H12 F5 3.1503 no . 2_566 H12 F15 3.4670 no . 2_666 H12 F20 2.7526 no . 1_556 H12 C2 3.5535 no . 2_676 H12 C3 3.2694 no . 2_676 H12 C5 3.3461 no . 2_676 H12 H3A 3.3812 no . 2_676 H12 H3C 2.5759 no . 2_676 H12 H5 2.7787 no . 2_676 H12 H32 2.8936 no . 2_566 H13 F1 2.9195 no . 2_566 H13 F2 3.4184 no . 2_566 H13 F11 2.7999 no . 2_576 H13 H28C 3.4655 no . 2_676 H13 H32 3.4616 no . 2_566 H14 F2 3.1971 no . 1_565 H14 F8 3.0767 no . 2_576 H14 F11 3.4583 no . 2_576 H14 C40 3.5651 no . 2_576 H14 H28A 3.4524 no . 2_676 H14 H28B 3.3951 no . 2_676 H14 H28C 3.4624 no . 2_676 H14 H40 2.6293 no . 2_576 H15 F2 3.1446 no . 1_565 H15 F3 2.6937 no . 1_565 H15 C35 3.5188 no . 1_565 H15 H28B 3.5828 no . 2_676 H21A F16 3.5787 no . 2_675 H21A C21 3.0599 no . 2_675 H21A C22 3.5293 no . 2_675 H21A H21A 2.6102 no . 2_675 H21A H21C 2.6362 no . 2_675 H21A H22A 2.9352 no . 2_675 H21A H22C 3.2853 no . 2_675 H21B F16 2.4836 no . 2_675 H21B F24 3.4315 no . 2_575 H21B H22A 3.2078 no . 2_675 H21B H22C 3.4332 no . 2_675 H21C F10 2.5794 no . . H21C F23 3.5289 no . 2_575 H21C F24 3.3597 no . 2_575 H21C C21 3.4728 no . 2_675 H21C C22 3.4462 no . 2_675 H21C H8 3.4240 no . 2_675 H21C H21A 2.6362 no . 2_675 H21C H21C 3.4940 no . 2_675 H21C H22A 3.2171 no . 2_675 H21C H22C 2.7952 no . 2_675 H22A F16 2.9490 no . . H22A C21 3.3033 no . 2_675 H22A C49 3.4951 no . . H22A H21A 2.9352 no . 2_675 H22A H21B 3.2078 no . 2_675 H22A H21C 3.2171 no . 2_675 H22B F16 3.5399 no . . H22B F22 3.0729 no . 1_655 H22B C48 3.3761 no . . H22B C49 3.4832 no . . H22B H48 3.5588 no . . H22C F22 2.8675 no . 1_655 H22C F23 3.2789 no . 1_655 H22C C21 3.3445 no . 2_675 H22C H21A 3.2853 no . 2_675 H22C H21B 3.4332 no . 2_675 H22C H21C 2.7952 no . 2_675 H23A F14 2.6970 no . . H23B F14 3.1644 no . . H23B C37 3.5831 no . . H23B C38 3.4041 no . . H23B C45 3.5759 no . . H23B C46 3.0718 no . . H23B C47 3.3743 no . . H23B H46 3.0552 no . . H23C F4 2.6085 no . 2_566 H23C F5 3.2805 no . 2_566 H23C F9 3.4747 no . . H23C F14 3.4401 no . . H23C C36 3.4437 no . 2_566 H24A F2 3.4165 no . 2_566 H24A F8 2.8028 no . . H24A F9 2.8296 no . . H24A C32 3.4203 no . 2_566 H24A C39 3.0711 no . . H24A C40 2.9681 no . . H24A C43 3.0165 no . . H24A H32 3.0635 no . 2_566 H24A H40 2.7645 no . . H24B F2 3.1158 no . 2_566 H24B H32 3.2164 no . 2_566 H24B H40 3.3886 no . . H24C F5 2.7806 no . 2_566 H24C C32 3.1063 no . 2_566 H24C C36 3.5260 no . 2_566 H24C H32 2.4229 no . 2_566 H25A F1 2.6935 no . 1_565 H25A F2 3.4752 no . 1_565 H25A F3 3.3120 no . 1_565 H25A F10 2.9740 no . . H25A F11 2.6293 no . . H25A F24 3.1227 no . 2_575 H25A C35 3.4058 no . 1_565 H25A C44 3.3099 no . . H25B F1 3.1664 no . 1_565 H25B F3 2.8289 no . 1_565 H25B F16 3.4163 no . 2_675 H25B F24 3.3134 no . 2_575 H25B C35 3.5192 no . 1_565 H25C F1 3.2781 no . 1_565 H25C F2 3.1495 no . 1_565 H25C F3 2.8826 no . 1_565 H25C C35 3.3607 no . 1_565 H26A F5 2.6383 no . 2_566 H26A F13 3.1103 no . 2_666 H26A F14 2.9347 no . 2_666 H26A F15 3.4404 no . 2_666 H26A C51 3.4221 no . 2_666 H26B F4 2.8542 no . 1_655 H26B F7 3.3456 no . 1_655 H26B F13 3.3757 no . 2_666 H26B F14 2.9565 no . 2_666 H26C F4 3.5348 no . 1_655 H26C F4 3.1750 no . 2_566 H26C F5 3.0949 no . 2_566 H26C F14 3.5714 no . 2_666 H27A F4 3.5930 no . 1_655 H27A F6 3.4462 no . 1_655 H27A C34 3.5485 no . 1_655 H27A C38 3.5357 no . 1_655 H27A C39 3.5978 no . 1_655 H27A H34 2.6074 no . 1_655 H27A H58 2.9260 no . 1_655 H27B F22 3.1718 no . 1_655 H27B F23 2.7628 no . 1_655 H27B C60 3.4842 no . 1_655 H27B H58 2.8586 no . 1_655 H27C F6 2.9060 no . 1_655 H27C F22 2.9955 no . 1_655 H27C H34 3.2989 no . 1_655 H27C H58 3.3959 no . 1_655 H28A F7 3.1190 no . 1_655 H28A F8 3.0337 no . 1_655 H28A C39 3.2012 no . 1_655 H28A C40 3.0365 no . 1_655 H28A C43 3.2643 no . 1_655 H28A H14 3.4524 no . 2_676 H28A H40 2.8680 no . 1_655 H28B C13 3.5386 no . 2_676 H28B C14 3.1911 no . 2_676 H28B C15 3.3262 no . 2_676 H28B H3A 3.3445 no . 2_676 H28B H14 3.3951 no . 2_676 H28B H15 3.5828 no . 2_676 H28C F11 3.4395 no . 1_655 H28C C13 3.5046 no . 2_676 H28C C14 3.4878 no . 2_676 H28C C40 3.3563 no . 1_655 H28C H13 3.4655 no . 2_676 H28C H14 3.4624 no . 2_676 H28C H40 3.0964 no . 1_655 H32 F20 3.3811 no . 2_565 H32 C12 3.0302 no . 2_566 H32 C13 3.3572 no . 2_566 H32 C24 3.0530 no . 2_566 H32 H12 2.8936 no . 2_566 H32 H13 3.4616 no . 2_566 H32 H24A 3.0635 no . 2_566 H32 H24B 3.2164 no . 2_566 H32 H24C 2.4229 no . 2_566 H34 F19 3.5602 no . 2_565 H34 C27 3.3567 no . 1_455 H34 H27A 2.6074 no . 1_455 H34 H27C 3.2989 no . 1_455 H38 F7 3.2710 no . 2_566 H38 F9 2.8205 no . 2_566 H40 C14 3.4269 no . 2_576 H40 C24 3.4147 no . . H40 C28 3.4159 no . 1_455 H40 H14 2.6293 no . 2_576 H40 H24A 2.7645 no . . H40 H24B 3.3886 no . . H40 H28A 2.8680 no . 1_455 H40 H28C 3.0964 no . 1_455 H42 C6 3.4700 no . 2_675 H42 C7 3.2801 no . 2_675 H42 H6 3.0548 no . 2_675 H42 H7 2.6764 no . 2_675 H46 F7 3.0691 no . 2_566 H46 H23B 3.0552 no . . H48 F18 3.5617 no . 2_665 H48 F21 2.5285 no . 2_665 H48 H22B 3.5588 no . . H50 C5 3.5582 no . 2_675 H50 C6 3.1911 no . 2_675 H50 H5 3.4943 no . 2_675 H50 H6 2.8687 no . 2_675 H54 F17 3.1535 no . 2_665 H54 H6 3.5457 no . 2_675 H56 F1 2.6407 no . 2_565 H58 C27 3.2301 no . 1_455 H58 H6 3.5212 no . 2_675 H58 H27A 2.9260 no . 1_455 H58 H27B 2.8586 no . 1_455 H58 H27C 3.3959 no . 1_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 957817' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_20130218_exp212_CpsRhPh_Ph #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C82 H59 B F24 O P Rh' _chemical_formula_moiety 'C82 H59 B F24 O P Rh' _chemical_formula_weight 1661.02 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 13.909(3) _cell_length_b 17.236(4) _cell_length_c 31.046(7) _cell_angle_alpha 90.0000 _cell_angle_beta 91.043(3) _cell_angle_gamma 90.0000 _cell_volume 7442(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 14117 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 27.52 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.423 _exptl_crystal_size_mid 0.222 _exptl_crystal_size_min 0.170 _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3360.00 _exptl_absorpt_coefficient_mu 0.357 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.901 _exptl_absorpt_correction_T_max 0.941 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 56972 _diffrn_reflns_av_R_equivalents 0.0883 _diffrn_reflns_theta_max 27.52 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 40 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 17012 _reflns_number_gt 10495 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0883 _refine_ls_wR_factor_ref 0.2398 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 17012 _refine_ls_number_parameters 991 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0906P)^2^+24.7165P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.260 _refine_diff_density_min -0.680 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.1178 0.9187 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 -0.03399(3) 0.23366(3) 0.902019(14) 0.02778(13) Uani 1.0 4 d . . . P1 P 0.01129(10) 0.13750(8) 0.85362(5) 0.0273(3) Uani 1.0 4 d . . . F1 F 0.5095(4) 0.4645(3) 1.18190(18) 0.0813(16) Uani 1.0 4 d . . . F2 F 0.4788(4) 0.3754(4) 1.22652(16) 0.0805(16) Uani 1.0 4 d . . . F3 F 0.6237(3) 0.4153(3) 1.21887(16) 0.0800(16) Uani 1.0 4 d . . . F4 F 0.8141(3) 0.2230(3) 1.14714(15) 0.0672(14) Uani 1.0 4 d . . . F5 F 0.7343(3) 0.1245(3) 1.12770(17) 0.0725(14) Uani 1.0 4 d . . . F6 F 0.7746(3) 0.2062(4) 1.08046(15) 0.0781(15) Uani 1.0 4 d . . . F7 F 0.3540(5) -0.0629(6) 1.1425(3) 0.171(5) Uani 1.0 4 d . . . F8 F 0.4909(6) -0.0166(4) 1.1518(3) 0.133(3) Uani 1.0 4 d . . . F9 F 0.4711(6) -0.1070(4) 1.1128(2) 0.121(3) Uani 1.0 4 d . . . F10 F 0.2467(3) -0.0147(3) 0.96765(15) 0.0574(11) Uani 1.0 4 d . . . F11 F 0.3542(4) 0.0540(3) 0.93835(15) 0.0727(14) Uani 1.0 4 d . . . F12 F 0.3896(4) -0.0588(3) 0.96082(16) 0.0733(15) Uani 1.0 4 d . . . F13 F 0.2286(4) 0.5018(3) 0.9916(2) 0.0958(19) Uani 1.0 4 d . . . F14 F 0.3576(5) 0.5581(3) 0.9784(2) 0.103(2) Uani 1.0 4 d . . . F15 F 0.3229(5) 0.5362(3) 1.04344(17) 0.0923(18) Uani 1.0 4 d . . . F16 F 0.5528(8) 0.3722(5) 0.9032(3) 0.189(5) Uani 1.0 4 d . . . F17 F 0.5928(5) 0.2727(6) 0.93243(18) 0.142(4) Uani 1.0 4 d . . . F18 F 0.4706(4) 0.2741(5) 0.89583(18) 0.121(3) Uani 1.0 4 d . . . F19 F 0.2512(5) 0.1295(4) 1.21572(18) 0.106(3) Uani 1.0 4 d . . . F20 F 0.2122(6) 0.2378(4) 1.23996(15) 0.103(3) Uani 1.0 4 d . . . F21 F 0.1070(4) 0.1599(4) 1.21916(18) 0.102(2) Uani 1.0 4 d . . . F22 F 0.0517(3) 0.3866(3) 1.06517(15) 0.0667(13) Uani 1.0 4 d . . . F23 F -0.0053(3) 0.2716(3) 1.05553(12) 0.0472(10) Uani 1.0 4 d . . . F24 F -0.0360(3) 0.3355(3) 1.11301(12) 0.0548(11) Uani 1.0 4 d . . . O1 O -0.1751(3) 0.2257(3) 0.87362(12) 0.0315(9) Uani 1.0 4 d . . . C1 C -0.0678(4) 0.3177(4) 0.85513(17) 0.0271(12) Uani 1.0 4 d . . . C2 C -0.1609(4) 0.2821(4) 0.84741(18) 0.0300(13) Uani 1.0 4 d . . . C3 C -0.0382(5) 0.3910(4) 0.84770(17) 0.0311(13) Uani 1.0 4 d . . . C4 C -0.1077(4) 0.4557(4) 0.83925(18) 0.0309(13) Uani 1.0 4 d . . . C5 C -0.0863(5) 0.5141(4) 0.80983(19) 0.0350(14) Uani 1.0 4 d . . . C6 C -0.1517(5) 0.5724(4) 0.8011(2) 0.0393(15) Uani 1.0 4 d . . . C7 C -0.2399(5) 0.5728(4) 0.8205(2) 0.0403(15) Uani 1.0 4 d . . . C8 C -0.2628(5) 0.5161(4) 0.8506(2) 0.0396(15) Uani 1.0 4 d . . . C9 C -0.1958(4) 0.4586(4) 0.85998(18) 0.0331(13) Uani 1.0 4 d . . . C10 C 0.0654(5) 0.4121(4) 0.85048(18) 0.0354(14) Uani 1.0 4 d . . . C11 C 0.1354(5) 0.3651(4) 0.83307(19) 0.0378(14) Uani 1.0 4 d . . . C12 C 0.2311(5) 0.3867(5) 0.8351(3) 0.0513(19) Uani 1.0 4 d . . . C13 C 0.2598(5) 0.4535(5) 0.8550(3) 0.0516(19) Uani 1.0 4 d . . . C14 C 0.1913(5) 0.5012(4) 0.8728(3) 0.0502(19) Uani 1.0 4 d . . . C15 C 0.0950(5) 0.4830(4) 0.8699(2) 0.0413(16) Uani 1.0 4 d . . . C16 C -0.2350(4) 0.2971(4) 0.81380(18) 0.0318(13) Uani 1.0 4 d . . . C17 C -0.2163(5) 0.3385(4) 0.77658(19) 0.0378(15) Uani 1.0 4 d . . . C18 C -0.2890(5) 0.3538(4) 0.7469(2) 0.0423(16) Uani 1.0 4 d . . . C19 C -0.3824(5) 0.3309(5) 0.7539(3) 0.0508(19) Uani 1.0 4 d . . . C20 C -0.4011(5) 0.2878(5) 0.7908(3) 0.055(2) Uani 1.0 4 d . . . C21 C -0.3282(5) 0.2701(4) 0.8201(2) 0.0427(16) Uani 1.0 4 d . . . C22 C -0.4642(6) 0.3522(6) 0.7230(3) 0.078(3) Uani 1.0 4 d . . . C23 C -0.0884(5) 0.2651(4) 0.96574(17) 0.0350(14) Uani 1.0 4 d . . . C24 C -0.0138(5) 0.3177(4) 0.95629(19) 0.0375(14) Uani 1.0 4 d . . . C25 C 0.0730(5) 0.2745(4) 0.94984(17) 0.0326(13) Uani 1.0 4 d . . . C26 C 0.0512(4) 0.1931(4) 0.95927(18) 0.0329(13) Uani 1.0 4 d . . . C27 C -0.0477(5) 0.1869(4) 0.96821(17) 0.0350(14) Uani 1.0 4 d . . . C28 C -0.1901(5) 0.2854(5) 0.9740(3) 0.056(2) Uani 1.0 4 d . . . C29 C -0.0235(6) 0.4035(4) 0.9567(3) 0.0503(18) Uani 1.0 4 d . . . C30 C 0.1711(5) 0.3083(4) 0.9464(2) 0.0454(17) Uani 1.0 4 d . . . C31 C 0.1237(5) 0.1298(4) 0.9623(2) 0.0471(17) Uani 1.0 4 d . . . C32 C -0.1016(6) 0.1169(5) 0.9825(2) 0.0513(19) Uani 1.0 4 d . . . C33 C -0.0483(4) 0.1353(4) 0.80066(18) 0.0311(13) Uani 1.0 4 d . . . C34 C -0.0339(4) 0.1971(4) 0.77286(19) 0.0357(14) Uani 1.0 4 d . . . C35 C -0.0747(5) 0.1957(4) 0.73149(19) 0.0401(15) Uani 1.0 4 d . . . C36 C -0.1262(5) 0.1328(5) 0.7173(2) 0.0434(17) Uani 1.0 4 d . . . C37 C -0.1411(5) 0.0717(4) 0.7442(3) 0.0478(18) Uani 1.0 4 d . . . C38 C -0.1036(5) 0.0720(4) 0.7858(2) 0.0389(15) Uani 1.0 4 d . . . C39 C -0.0203(4) 0.0451(4) 0.87731(18) 0.0306(13) Uani 1.0 4 d . . . C40 C -0.1167(4) 0.0328(4) 0.8875(2) 0.0363(14) Uani 1.0 4 d . . . C41 C -0.1456(5) -0.0352(4) 0.9067(2) 0.0405(15) Uani 1.0 4 d . . . C42 C -0.0790(5) -0.0921(4) 0.9167(2) 0.0412(15) Uani 1.0 4 d . . . C43 C 0.0155(5) -0.0818(4) 0.9063(2) 0.0393(15) Uani 1.0 4 d . . . C44 C 0.0463(5) -0.0134(4) 0.88695(19) 0.0367(14) Uani 1.0 4 d . . . C45 C 0.1376(4) 0.1294(4) 0.83883(17) 0.0306(13) Uani 1.0 4 d . . . C46 C 0.2041(4) 0.1811(4) 0.8552(2) 0.0402(15) Uani 1.0 4 d . . . C47 C 0.2989(5) 0.1776(5) 0.8433(3) 0.0496(18) Uani 1.0 4 d . . . C48 C 0.3280(5) 0.1212(5) 0.8146(3) 0.0512(19) Uani 1.0 4 d . . . C49 C 0.2628(5) 0.0696(5) 0.7976(3) 0.0468(17) Uani 1.0 4 d . . . C50 C 0.1676(5) 0.0734(4) 0.8099(2) 0.0390(15) Uani 1.0 4 d . . . C51 C 0.4830(4) 0.2611(4) 1.10513(19) 0.0341(13) Uani 1.0 4 d . . . C52 C 0.4772(5) 0.3182(4) 1.1370(2) 0.0384(15) Uani 1.0 4 d . . . C53 C 0.5567(5) 0.3377(4) 1.1633(2) 0.0425(16) Uani 1.0 4 d . . . C54 C 0.6445(5) 0.2997(5) 1.1586(3) 0.0441(17) Uani 1.0 4 d . . . C55 C 0.6519(5) 0.2441(4) 1.1268(2) 0.0398(15) Uani 1.0 4 d . . . C56 C 0.5723(4) 0.2259(4) 1.10031(19) 0.0357(14) Uani 1.0 4 d . . . C57 C 0.5432(5) 0.3973(5) 1.1974(3) 0.056(2) Uani 1.0 4 d . . . C58 C 0.7441(5) 0.2018(5) 1.1204(3) 0.0478(18) Uani 1.0 4 d . . . C59 C 0.3940(5) 0.1469(4) 1.0607(3) 0.0433(16) Uani 1.0 4 d . . . C60 C 0.4153(5) 0.0918(4) 1.0943(3) 0.0465(17) Uani 1.0 4 d . . . C61 C 0.4123(5) 0.0130(5) 1.0871(3) 0.0517(19) Uani 1.0 4 d . . . C62 C 0.3872(5) -0.0178(5) 1.0466(3) 0.0525(19) Uani 1.0 4 d . . . C63 C 0.3657(5) 0.0350(5) 1.0134(3) 0.0484(18) Uani 1.0 4 d . . . C64 C 0.3666(4) 0.1151(4) 1.0210(2) 0.0346(14) Uani 1.0 4 d . . . C65 C 0.4280(6) -0.0415(5) 1.1254(4) 0.067(3) Uani 1.0 4 d . . . C66 C 0.3384(5) 0.0040(4) 0.9698(3) 0.0428(16) Uani 1.0 4 d . . . C67 C 0.3982(5) 0.2994(4) 1.0335(2) 0.0402(15) Uani 1.0 4 d . . . C68 C 0.3583(5) 0.3744(4) 1.0359(3) 0.0443(17) Uani 1.0 4 d . . . C69 C 0.3693(5) 0.4292(5) 1.0022(3) 0.0493(18) Uani 1.0 4 d . . . C70 C 0.4204(6) 0.4086(5) 0.9649(3) 0.0560(19) Uani 1.0 4 d . . . C71 C 0.4632(5) 0.3358(5) 0.9627(3) 0.0499(18) Uani 1.0 4 d . . . C72 C 0.4516(5) 0.2808(5) 0.9963(3) 0.0497(18) Uani 1.0 4 d . . . C73 C 0.3206(8) 0.5029(5) 1.0047(3) 0.071(3) Uani 1.0 4 d . . . C74 C 0.5160(6) 0.3134(6) 0.9243(3) 0.061(3) Uani 1.0 4 d . . . C75 C 0.2889(5) 0.2491(4) 1.1005(2) 0.0397(15) Uani 1.0 4 d . . . C76 C 0.2828(5) 0.2173(4) 1.1433(2) 0.0396(15) Uani 1.0 4 d . . . C77 C 0.1971(5) 0.2207(4) 1.1651(2) 0.0441(16) Uani 1.0 4 d . . . C78 C 0.1140(5) 0.2545(4) 1.1472(2) 0.0392(15) Uani 1.0 4 d . . . C79 C 0.1200(5) 0.2854(4) 1.1062(2) 0.0406(15) Uani 1.0 4 d . . . C80 C 0.2046(4) 0.2807(3) 1.08220(19) 0.0298(13) Uani 1.0 4 d . . . C81 C 0.1931(6) 0.1875(5) 1.2101(3) 0.0511(18) Uani 1.0 4 d . . . C82 C 0.0326(4) 0.3206(4) 1.0850(2) 0.0355(14) Uani 1.0 4 d . . . B1 B 0.3900(5) 0.2374(4) 1.0745(3) 0.0323(15) Uani 1.0 4 d . . . H5 H -0.0263 0.5136 0.7957 0.0420 Uiso 1.0 4 calc R . . H6 H -0.1358 0.6125 0.7815 0.0472 Uiso 1.0 4 calc R . . H7 H -0.2853 0.6121 0.8133 0.0483 Uiso 1.0 4 calc R . . H8 H -0.3232 0.5168 0.8644 0.0475 Uiso 1.0 4 calc R . . H9 H -0.2102 0.4204 0.8810 0.0397 Uiso 1.0 4 calc R . . H11 H 0.1176 0.3176 0.8196 0.0453 Uiso 1.0 4 calc R . . H12 H 0.2778 0.3542 0.8223 0.0615 Uiso 1.0 4 calc R . . H13 H 0.3259 0.4670 0.8567 0.0619 Uiso 1.0 4 calc R . . H14 H 0.2110 0.5474 0.8872 0.0602 Uiso 1.0 4 calc R . . H15 H 0.0485 0.5178 0.8809 0.0495 Uiso 1.0 4 calc R . . H17 H -0.1530 0.3565 0.7714 0.0453 Uiso 1.0 4 calc R . . H18 H -0.2743 0.3807 0.7212 0.0507 Uiso 1.0 4 calc R . . H20 H -0.4646 0.2703 0.7960 0.0661 Uiso 1.0 4 calc R . . H21 H -0.3417 0.2394 0.8447 0.0512 Uiso 1.0 4 calc R . . H22A H -0.5123 0.3827 0.7383 0.0937 Uiso 1.0 4 calc R . . H22B H -0.4940 0.3048 0.7116 0.0937 Uiso 1.0 4 calc R . . H22C H -0.4390 0.3830 0.6992 0.0937 Uiso 1.0 4 calc R . . H28A H -0.2177 0.3121 0.9488 0.0677 Uiso 1.0 4 calc R . . H28B H -0.1931 0.3195 0.9992 0.0677 Uiso 1.0 4 calc R . . H28C H -0.2267 0.2379 0.9795 0.0677 Uiso 1.0 4 calc R . . H29A H -0.0427 0.4206 0.9854 0.0603 Uiso 1.0 4 calc R . . H29B H -0.0725 0.4193 0.9354 0.0603 Uiso 1.0 4 calc R . . H29C H 0.0382 0.4272 0.9496 0.0603 Uiso 1.0 4 calc R . . H30A H 0.1878 0.3360 0.9731 0.0545 Uiso 1.0 4 calc R . . H30B H 0.1724 0.3445 0.9221 0.0545 Uiso 1.0 4 calc R . . H30C H 0.2178 0.2666 0.9418 0.0545 Uiso 1.0 4 calc R . . H31A H 0.1052 0.0878 0.9425 0.0565 Uiso 1.0 4 calc R . . H31B H 0.1267 0.1098 0.9918 0.0565 Uiso 1.0 4 calc R . . H31C H 0.1869 0.1500 0.9545 0.0565 Uiso 1.0 4 calc R . . H32A H -0.0744 0.0984 1.0100 0.0615 Uiso 1.0 4 calc R . . H32B H -0.0963 0.0759 0.9608 0.0615 Uiso 1.0 4 calc R . . H32C H -0.1694 0.1302 0.9861 0.0615 Uiso 1.0 4 calc R . . H34 H 0.0037 0.2403 0.7820 0.0429 Uiso 1.0 4 calc R . . H35 H -0.0667 0.2390 0.7130 0.0481 Uiso 1.0 4 calc R . . H36 H -0.1515 0.1317 0.6887 0.0521 Uiso 1.0 4 calc R . . H37 H -0.1777 0.0285 0.7344 0.0574 Uiso 1.0 4 calc R . . H38 H -0.1153 0.0294 0.8044 0.0466 Uiso 1.0 4 calc R . . H40 H -0.1630 0.0719 0.8810 0.0436 Uiso 1.0 4 calc R . . H41 H -0.2115 -0.0429 0.9130 0.0486 Uiso 1.0 4 calc R . . H42 H -0.0987 -0.1383 0.9307 0.0494 Uiso 1.0 4 calc R . . H43 H 0.0606 -0.1218 0.9125 0.0472 Uiso 1.0 4 calc R . . H44 H 0.1122 -0.0066 0.8803 0.0440 Uiso 1.0 4 calc R . . H46 H 0.1843 0.2198 0.8749 0.0482 Uiso 1.0 4 calc R . . H47 H 0.3441 0.2137 0.8548 0.0595 Uiso 1.0 4 calc R . . H48 H 0.3936 0.1183 0.8067 0.0615 Uiso 1.0 4 calc R . . H49 H 0.2827 0.0314 0.7776 0.0561 Uiso 1.0 4 calc R . . H50 H 0.1224 0.0372 0.7984 0.0468 Uiso 1.0 4 calc R . . H52 H 0.4180 0.3444 1.1409 0.0461 Uiso 1.0 4 calc R . . H54 H 0.6980 0.3119 1.1768 0.0529 Uiso 1.0 4 calc R . . H56 H 0.5796 0.1883 1.0783 0.0428 Uiso 1.0 4 calc R . . H60 H 0.4320 0.1103 1.1223 0.0558 Uiso 1.0 4 calc R . . H62 H 0.3848 -0.0722 1.0419 0.0630 Uiso 1.0 4 calc R . . H64 H 0.3480 0.1490 0.9982 0.0415 Uiso 1.0 4 calc R . . H68 H 0.3232 0.3887 1.0607 0.0531 Uiso 1.0 4 calc R . . H70 H 0.4255 0.4442 0.9417 0.0672 Uiso 1.0 4 calc R . . H72 H 0.4801 0.2310 0.9940 0.0597 Uiso 1.0 4 calc R . . H76 H 0.3378 0.1939 1.1565 0.0476 Uiso 1.0 4 calc R . . H78 H 0.0557 0.2562 1.1627 0.0470 Uiso 1.0 4 calc R . . H80 H 0.2046 0.2991 1.0534 0.0358 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.0285(3) 0.0302(3) 0.0244(3) 0.00171(19) -0.00562(16) -0.00073(19) P1 0.0258(7) 0.0290(8) 0.0268(7) 0.0030(6) -0.0062(6) -0.0016(6) F1 0.080(4) 0.061(3) 0.102(4) 0.015(3) -0.020(3) -0.042(3) F2 0.065(3) 0.107(5) 0.070(4) -0.023(3) 0.020(3) -0.048(3) F3 0.050(3) 0.101(4) 0.088(4) 0.002(3) -0.017(3) -0.064(3) F4 0.031(2) 0.092(4) 0.078(3) 0.009(2) -0.016(2) -0.037(3) F5 0.048(3) 0.064(3) 0.105(4) 0.014(3) -0.008(3) -0.013(3) F6 0.055(3) 0.128(5) 0.053(3) 0.036(3) 0.015(3) 0.004(3) F7 0.070(4) 0.229(10) 0.215(9) 0.024(5) 0.015(5) 0.170(8) F8 0.184(7) 0.085(5) 0.127(6) 0.006(5) -0.095(6) 0.034(4) F9 0.186(7) 0.070(4) 0.106(5) 0.048(5) -0.009(5) 0.016(4) F10 0.041(3) 0.052(3) 0.080(3) 0.0014(19) 0.004(2) -0.008(3) F11 0.100(4) 0.065(3) 0.053(3) -0.015(3) 0.015(3) -0.010(3) F12 0.066(3) 0.072(4) 0.082(4) 0.030(3) -0.004(3) -0.037(3) F13 0.059(3) 0.073(4) 0.154(6) 0.011(3) -0.023(4) -0.016(4) F14 0.120(5) 0.061(4) 0.128(5) 0.010(4) 0.027(4) 0.033(4) F15 0.154(6) 0.058(4) 0.065(4) 0.016(4) -0.003(4) -0.009(3) F16 0.317(13) 0.119(7) 0.136(7) -0.079(8) 0.158(8) -0.044(6) F17 0.067(4) 0.306(11) 0.053(4) 0.064(5) 0.009(3) -0.011(5) F18 0.080(4) 0.207(8) 0.077(4) -0.055(5) 0.001(3) -0.066(5) F19 0.128(5) 0.111(5) 0.079(4) 0.069(4) 0.024(4) 0.045(4) F20 0.186(7) 0.086(4) 0.036(3) -0.034(4) -0.002(4) 0.000(3) F21 0.084(4) 0.146(6) 0.075(4) -0.018(4) 0.006(3) 0.042(4) F22 0.062(3) 0.057(3) 0.081(4) 0.006(3) 0.005(3) 0.028(3) F23 0.042(2) 0.056(3) 0.043(3) 0.0025(18) -0.0141(17) -0.0139(19) F24 0.057(3) 0.064(3) 0.044(3) 0.008(2) 0.0085(19) -0.003(2) O1 0.029(2) 0.035(3) 0.031(2) -0.0006(17) -0.0027(17) 0.0035(18) C1 0.031(3) 0.028(3) 0.022(3) 0.006(3) 0.001(3) -0.002(3) C2 0.025(3) 0.038(4) 0.027(3) 0.011(3) -0.000(3) -0.007(3) C3 0.042(4) 0.029(3) 0.021(3) 0.007(3) -0.002(3) -0.001(3) C4 0.033(3) 0.031(3) 0.029(3) 0.004(3) -0.007(3) -0.003(3) C5 0.038(4) 0.034(4) 0.034(4) 0.005(3) -0.001(3) -0.001(3) C6 0.054(4) 0.031(4) 0.033(4) 0.001(3) -0.008(3) 0.002(3) C7 0.045(4) 0.034(4) 0.041(4) 0.007(3) -0.008(3) -0.000(3) C8 0.036(4) 0.038(4) 0.045(4) 0.006(3) -0.001(3) -0.008(3) C9 0.038(3) 0.034(4) 0.027(3) 0.002(3) 0.002(3) -0.003(3) C10 0.039(4) 0.038(4) 0.029(3) -0.001(3) -0.004(3) 0.002(3) C11 0.035(4) 0.046(4) 0.032(4) -0.002(3) 0.000(3) -0.002(3) C12 0.030(4) 0.076(6) 0.047(4) -0.005(4) 0.001(3) 0.003(4) C13 0.041(4) 0.059(5) 0.055(5) -0.014(4) -0.014(4) 0.016(4) C14 0.054(5) 0.039(4) 0.056(5) -0.011(4) -0.019(4) 0.008(4) C15 0.049(4) 0.037(4) 0.038(4) -0.005(3) -0.012(3) 0.006(3) C16 0.038(3) 0.030(3) 0.027(3) 0.007(3) -0.006(3) -0.005(3) C17 0.040(4) 0.039(4) 0.035(4) 0.010(3) -0.009(3) -0.003(3) C18 0.062(5) 0.035(4) 0.029(4) 0.015(3) -0.012(3) -0.001(3) C19 0.047(4) 0.053(5) 0.052(5) 0.015(4) -0.026(4) -0.008(4) C20 0.039(4) 0.066(5) 0.061(5) 0.009(4) -0.016(4) -0.001(4) C21 0.039(4) 0.049(4) 0.040(4) 0.001(3) -0.008(3) 0.000(3) C22 0.070(6) 0.099(7) 0.063(6) 0.027(5) -0.038(5) -0.004(5) C23 0.037(3) 0.051(4) 0.017(3) 0.010(3) 0.003(3) -0.001(3) C24 0.047(4) 0.039(4) 0.026(3) 0.007(3) -0.004(3) -0.002(3) C25 0.040(3) 0.037(4) 0.021(3) -0.009(3) -0.008(3) -0.001(3) C26 0.037(3) 0.035(4) 0.026(3) 0.003(3) -0.013(3) -0.001(3) C27 0.042(4) 0.044(4) 0.018(3) -0.006(3) -0.006(3) 0.002(3) C28 0.049(4) 0.087(6) 0.034(4) 0.016(4) 0.001(4) -0.008(4) C29 0.072(5) 0.042(4) 0.037(4) 0.005(4) -0.005(4) -0.006(3) C30 0.050(4) 0.055(5) 0.031(4) -0.018(4) -0.007(3) -0.003(3) C31 0.047(4) 0.057(5) 0.036(4) 0.011(4) -0.019(3) -0.002(4) C32 0.063(5) 0.063(5) 0.028(4) -0.019(4) -0.005(3) 0.010(4) C33 0.023(3) 0.037(4) 0.033(3) 0.007(3) -0.006(3) -0.004(3) C34 0.033(3) 0.043(4) 0.031(3) 0.007(3) -0.005(3) -0.001(3) C35 0.042(4) 0.051(4) 0.028(3) 0.010(3) -0.002(3) 0.001(3) C36 0.035(4) 0.062(5) 0.032(4) 0.012(3) -0.011(3) -0.010(4) C37 0.044(4) 0.049(4) 0.050(4) 0.005(4) -0.020(4) -0.013(4) C38 0.038(4) 0.039(4) 0.039(4) 0.005(3) -0.008(3) -0.003(3) C39 0.031(3) 0.032(3) 0.028(3) 0.008(3) -0.006(3) -0.002(3) C40 0.030(3) 0.038(4) 0.040(4) -0.001(3) -0.002(3) -0.003(3) C41 0.038(4) 0.039(4) 0.044(4) -0.006(3) 0.006(3) -0.008(3) C42 0.051(4) 0.036(4) 0.036(4) 0.000(3) 0.006(3) 0.000(3) C43 0.046(4) 0.035(4) 0.036(4) 0.010(3) -0.003(3) 0.004(3) C44 0.034(3) 0.037(4) 0.039(4) 0.009(3) -0.003(3) 0.002(3) C45 0.028(3) 0.037(4) 0.027(3) 0.002(3) -0.003(3) 0.008(3) C46 0.029(3) 0.053(4) 0.039(4) 0.002(3) -0.004(3) -0.006(3) C47 0.028(3) 0.069(5) 0.051(5) -0.002(4) -0.006(3) -0.015(4) C48 0.033(4) 0.069(5) 0.052(5) 0.013(4) -0.009(3) 0.007(4) C49 0.039(4) 0.059(5) 0.042(4) 0.014(4) 0.002(3) -0.004(4) C50 0.039(4) 0.038(4) 0.040(4) 0.004(3) -0.002(3) -0.004(3) C51 0.028(3) 0.043(4) 0.031(3) 0.002(3) -0.002(3) -0.006(3) C52 0.030(3) 0.048(4) 0.038(4) 0.002(3) -0.006(3) -0.007(3) C53 0.038(4) 0.049(4) 0.041(4) -0.006(3) -0.003(3) -0.014(3) C54 0.027(3) 0.060(5) 0.046(4) -0.004(3) -0.001(3) -0.018(4) C55 0.029(3) 0.048(4) 0.042(4) 0.003(3) -0.005(3) -0.004(3) C56 0.028(3) 0.045(4) 0.033(4) 0.000(3) -0.004(3) -0.008(3) C57 0.033(4) 0.069(6) 0.065(5) 0.001(4) -0.006(4) -0.032(5) C58 0.031(4) 0.067(5) 0.045(4) 0.006(4) -0.003(3) -0.013(4) C59 0.027(3) 0.048(4) 0.054(4) 0.006(3) -0.003(3) -0.008(4) C60 0.039(4) 0.043(4) 0.057(5) 0.001(3) -0.010(4) -0.007(4) C61 0.037(4) 0.049(5) 0.069(5) 0.011(3) -0.003(4) -0.003(4) C62 0.044(4) 0.041(4) 0.073(6) 0.003(3) -0.001(4) -0.013(4) C63 0.034(4) 0.052(5) 0.059(5) 0.007(3) -0.002(4) -0.013(4) C64 0.021(3) 0.041(4) 0.042(4) 0.004(3) -0.004(3) -0.004(3) C65 0.053(5) 0.045(5) 0.102(8) 0.010(4) -0.024(5) 0.005(5) C66 0.031(3) 0.040(4) 0.057(5) 0.001(3) 0.001(3) -0.021(4) C67 0.037(4) 0.045(4) 0.038(4) -0.002(3) -0.002(3) -0.006(3) C68 0.043(4) 0.034(4) 0.055(5) -0.000(3) -0.015(4) -0.003(3) C69 0.037(4) 0.054(5) 0.057(5) -0.004(4) -0.003(4) -0.012(4) C70 0.060(5) 0.058(5) 0.050(5) -0.003(4) -0.005(4) -0.000(4) C71 0.043(4) 0.064(5) 0.042(4) -0.009(4) -0.003(3) -0.013(4) C72 0.038(4) 0.070(5) 0.041(4) -0.004(4) -0.007(3) -0.013(4) C73 0.110(8) 0.031(4) 0.071(6) -0.012(5) -0.029(6) 0.007(4) C74 0.053(5) 0.088(7) 0.041(4) -0.019(5) 0.013(4) -0.007(5) C75 0.039(4) 0.040(4) 0.039(4) 0.001(3) -0.005(3) -0.013(3) C76 0.035(4) 0.049(4) 0.035(4) -0.003(3) -0.002(3) -0.010(3) C77 0.052(4) 0.043(4) 0.037(4) 0.004(3) -0.005(3) 0.001(3) C78 0.041(4) 0.042(4) 0.034(4) 0.002(3) -0.001(3) 0.002(3) C79 0.042(4) 0.042(4) 0.037(4) -0.002(3) -0.004(3) -0.003(3) C80 0.027(3) 0.029(3) 0.033(3) 0.001(3) -0.004(3) -0.003(3) C81 0.051(5) 0.064(5) 0.039(4) 0.003(4) -0.001(4) 0.003(4) C82 0.022(3) 0.035(4) 0.049(4) 0.001(3) -0.000(3) 0.000(3) B1 0.023(3) 0.037(4) 0.036(4) 0.001(3) -0.004(3) -0.004(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh1 P1 2.3315(16) yes . . Rh1 O1 2.141(4) yes . . Rh1 C1 2.101(6) yes . . Rh1 C23 2.199(6) yes . . Rh1 C24 2.236(7) yes . . Rh1 C25 2.199(6) yes . . Rh1 C26 2.230(6) yes . . Rh1 C27 2.219(6) yes . . P1 C33 1.828(6) yes . . P1 C39 1.811(6) yes . . P1 C45 1.829(6) yes . . F1 C57 1.336(10) yes . . F2 C57 1.339(9) yes . . F3 C57 1.330(9) yes . . F4 C58 1.319(8) yes . . F5 C58 1.360(10) yes . . F6 C58 1.320(9) yes . . F7 C65 1.224(12) yes . . F8 C65 1.263(12) yes . . F9 C65 1.341(11) yes . . F10 C66 1.317(8) yes . . F11 C66 1.324(9) yes . . F12 C66 1.328(8) yes . . F13 C73 1.337(12) yes . . F14 C73 1.360(11) yes . . F15 C73 1.334(11) yes . . F16 C74 1.316(13) yes . . F17 C74 1.300(11) yes . . F18 C74 1.272(11) yes . . F19 C81 1.294(10) yes . . F20 C81 1.293(10) yes . . F21 C81 1.324(10) yes . . F22 C82 1.322(8) yes . . F23 C82 1.345(8) yes . . F24 C82 1.328(8) yes . . O1 C2 1.285(7) yes . . C1 C2 1.449(8) yes . . C1 C3 1.350(8) yes . . C2 C16 1.476(8) yes . . C3 C4 1.496(8) yes . . C3 C10 1.487(9) yes . . C4 C5 1.394(9) yes . . C4 C9 1.396(8) yes . . C5 C6 1.379(9) yes . . C6 C7 1.376(10) yes . . C7 C8 1.393(9) yes . . C8 C9 1.389(9) yes . . C10 C11 1.384(9) yes . . C10 C15 1.420(9) yes . . C11 C12 1.381(9) yes . . C12 C13 1.365(11) yes . . C13 C14 1.380(11) yes . . C14 C15 1.378(10) yes . . C16 C17 1.387(9) yes . . C16 C21 1.394(9) yes . . C17 C18 1.380(9) yes . . C18 C19 1.379(10) yes . . C19 C20 1.395(11) yes . . C19 C22 1.521(11) yes . . C20 C21 1.384(10) yes . . C23 C24 1.412(9) yes . . C23 C27 1.463(9) yes . . C23 C28 1.485(10) yes . . C24 C25 1.436(9) yes . . C24 C29 1.486(10) yes . . C25 C26 1.465(9) yes . . C25 C30 1.489(9) yes . . C26 C27 1.413(9) yes . . C26 C31 1.488(9) yes . . C27 C32 1.492(10) yes . . C33 C34 1.388(9) yes . . C33 C38 1.407(9) yes . . C34 C35 1.395(9) yes . . C35 C36 1.367(10) yes . . C36 C37 1.363(10) yes . . C37 C38 1.384(10) yes . . C39 C40 1.400(8) yes . . C39 C44 1.398(9) yes . . C40 C41 1.377(9) yes . . C41 C42 1.381(10) yes . . C42 C43 1.370(10) yes . . C43 C44 1.396(9) yes . . C45 C46 1.374(9) yes . . C45 C50 1.388(9) yes . . C46 C47 1.377(9) yes . . C47 C48 1.384(11) yes . . C48 C49 1.370(10) yes . . C49 C50 1.386(9) yes . . C51 C52 1.397(9) yes . . C51 C56 1.394(8) yes . . C51 B1 1.643(9) yes . . C52 C53 1.403(9) yes . . C53 C54 1.396(9) yes . . C53 C57 1.490(11) yes . . C54 C55 1.379(10) yes . . C55 C56 1.403(9) yes . . C55 C58 1.492(9) yes . . C59 C60 1.437(10) yes . . C59 C64 1.398(10) yes . . C59 B1 1.619(10) yes . . C60 C61 1.377(10) yes . . C61 C62 1.402(12) yes . . C61 C65 1.529(13) yes . . C62 C63 1.403(11) yes . . C63 C64 1.399(10) yes . . C63 C66 1.498(11) yes . . C67 C68 1.410(10) yes . . C67 C72 1.419(10) yes . . C67 B1 1.667(10) yes . . C68 C69 1.421(10) yes . . C69 C70 1.413(11) yes . . C69 C73 1.442(11) yes . . C70 C71 1.392(12) yes . . C71 C72 1.422(11) yes . . C71 C74 1.462(11) yes . . C75 C76 1.441(9) yes . . C75 C80 1.404(9) yes . . C75 B1 1.647(9) yes . . C76 C77 1.385(10) yes . . C77 C78 1.401(10) yes . . C77 C81 1.510(10) yes . . C78 C79 1.385(9) yes . . C79 C80 1.406(9) yes . . C79 C82 1.501(9) yes . . C5 H5 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C29 H29A 0.980 no . . C29 H29B 0.980 no . . C29 H29C 0.980 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C49 H49 0.950 no . . C50 H50 0.950 no . . C52 H52 0.950 no . . C54 H54 0.950 no . . C56 H56 0.950 no . . C60 H60 0.950 no . . C62 H62 0.950 no . . C64 H64 0.950 no . . C68 H68 0.950 no . . C70 H70 0.950 no . . C72 H72 0.950 no . . C76 H76 0.950 no . . C78 H78 0.950 no . . C80 H80 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Rh1 O1 86.87(11) yes . . . P1 Rh1 C1 95.93(16) yes . . . P1 Rh1 C23 148.93(18) yes . . . P1 Rh1 C24 156.14(17) yes . . . P1 Rh1 C25 118.37(16) yes . . . P1 Rh1 C26 98.35(16) yes . . . P1 Rh1 C27 111.56(17) yes . . . O1 Rh1 C1 64.32(18) yes . . . O1 Rh1 C23 93.35(19) yes . . . O1 Rh1 C24 117.0(2) yes . . . O1 Rh1 C25 154.52(19) yes . . . O1 Rh1 C26 141.07(18) yes . . . O1 Rh1 C27 105.33(19) yes . . . C1 Rh1 C23 112.1(3) yes . . . C1 Rh1 C24 95.7(3) yes . . . C1 Rh1 C25 112.8(2) yes . . . C1 Rh1 C26 151.3(2) yes . . . C1 Rh1 C27 150.5(3) yes . . . C23 Rh1 C24 37.1(3) yes . . . C23 Rh1 C25 63.5(3) yes . . . C23 Rh1 C26 63.0(3) yes . . . C23 Rh1 C27 38.7(3) yes . . . C24 Rh1 C25 37.8(3) yes . . . C24 Rh1 C26 62.9(3) yes . . . C24 Rh1 C27 63.2(3) yes . . . C25 Rh1 C26 38.6(3) yes . . . C25 Rh1 C27 63.9(3) yes . . . C26 Rh1 C27 37.0(3) yes . . . Rh1 P1 C33 118.12(19) yes . . . Rh1 P1 C39 107.0(2) yes . . . Rh1 P1 C45 119.19(19) yes . . . C33 P1 C39 103.7(3) yes . . . C33 P1 C45 101.2(3) yes . . . C39 P1 C45 106.0(3) yes . . . Rh1 O1 C2 93.6(3) yes . . . Rh1 C1 C2 90.6(4) yes . . . Rh1 C1 C3 134.3(4) yes . . . C2 C1 C3 130.0(6) yes . . . O1 C2 C1 111.2(5) yes . . . O1 C2 C16 117.8(5) yes . . . C1 C2 C16 130.8(6) yes . . . C1 C3 C4 121.9(6) yes . . . C1 C3 C10 121.2(6) yes . . . C4 C3 C10 116.7(5) yes . . . C3 C4 C5 120.5(5) yes . . . C3 C4 C9 121.0(5) yes . . . C5 C4 C9 118.4(6) yes . . . C4 C5 C6 120.5(6) yes . . . C5 C6 C7 120.5(6) yes . . . C6 C7 C8 120.5(6) yes . . . C7 C8 C9 118.7(6) yes . . . C4 C9 C8 121.3(6) yes . . . C3 C10 C11 121.5(6) yes . . . C3 C10 C15 120.5(6) yes . . . C11 C10 C15 118.0(6) yes . . . C10 C11 C12 120.6(7) yes . . . C11 C12 C13 121.4(7) yes . . . C12 C13 C14 119.1(7) yes . . . C13 C14 C15 121.0(7) yes . . . C10 C15 C14 119.8(6) yes . . . C2 C16 C17 122.7(6) yes . . . C2 C16 C21 118.7(6) yes . . . C17 C16 C21 118.6(6) yes . . . C16 C17 C18 120.5(6) yes . . . C17 C18 C19 121.5(6) yes . . . C18 C19 C20 118.1(7) yes . . . C18 C19 C22 121.9(7) yes . . . C20 C19 C22 120.0(7) yes . . . C19 C20 C21 120.8(7) yes . . . C16 C21 C20 120.4(6) yes . . . Rh1 C23 C24 72.9(4) yes . . . Rh1 C23 C27 71.4(3) yes . . . Rh1 C23 C28 123.9(4) yes . . . C24 C23 C27 108.5(6) yes . . . C24 C23 C28 126.2(7) yes . . . C27 C23 C28 125.2(6) yes . . . Rh1 C24 C23 70.0(4) yes . . . Rh1 C24 C25 69.7(4) yes . . . Rh1 C24 C29 129.9(5) yes . . . C23 C24 C25 108.6(6) yes . . . C23 C24 C29 124.7(6) yes . . . C25 C24 C29 126.5(6) yes . . . Rh1 C25 C24 72.5(4) yes . . . Rh1 C25 C26 71.9(4) yes . . . Rh1 C25 C30 133.4(4) yes . . . C24 C25 C26 106.9(5) yes . . . C24 C25 C30 125.5(6) yes . . . C26 C25 C30 125.6(6) yes . . . Rh1 C26 C25 69.5(3) yes . . . Rh1 C26 C27 71.0(4) yes . . . Rh1 C26 C31 129.0(5) yes . . . C25 C26 C27 108.6(5) yes . . . C25 C26 C31 124.9(6) yes . . . C27 C26 C31 126.4(6) yes . . . Rh1 C27 C23 69.9(3) yes . . . Rh1 C27 C26 71.9(4) yes . . . Rh1 C27 C32 128.4(4) yes . . . C23 C27 C26 107.2(6) yes . . . C23 C27 C32 124.4(6) yes . . . C26 C27 C32 128.0(6) yes . . . P1 C33 C34 118.4(5) yes . . . P1 C33 C38 123.1(5) yes . . . C34 C33 C38 118.4(6) yes . . . C33 C34 C35 119.9(6) yes . . . C34 C35 C36 120.8(6) yes . . . C35 C36 C37 119.9(6) yes . . . C36 C37 C38 120.8(7) yes . . . C33 C38 C37 120.2(6) yes . . . P1 C39 C40 117.8(5) yes . . . P1 C39 C44 123.8(5) yes . . . C40 C39 C44 118.4(6) yes . . . C39 C40 C41 121.0(6) yes . . . C40 C41 C42 120.1(6) yes . . . C41 C42 C43 119.8(6) yes . . . C42 C43 C44 121.0(6) yes . . . C39 C44 C43 119.6(6) yes . . . P1 C45 C46 120.1(5) yes . . . P1 C45 C50 121.1(5) yes . . . C46 C45 C50 118.8(6) yes . . . C45 C46 C47 120.9(6) yes . . . C46 C47 C48 119.8(7) yes . . . C47 C48 C49 120.3(7) yes . . . C48 C49 C50 119.5(7) yes . . . C45 C50 C49 120.7(6) yes . . . C52 C51 C56 116.4(6) yes . . . C52 C51 B1 122.0(5) yes . . . C56 C51 B1 121.6(6) yes . . . C51 C52 C53 121.7(6) yes . . . C52 C53 C54 120.5(6) yes . . . C52 C53 C57 118.1(6) yes . . . C54 C53 C57 121.3(6) yes . . . C53 C54 C55 118.5(6) yes . . . C54 C55 C56 120.4(6) yes . . . C54 C55 C58 120.7(6) yes . . . C56 C55 C58 118.9(6) yes . . . C51 C56 C55 122.3(6) yes . . . F1 C57 F2 104.7(6) yes . . . F1 C57 F3 105.3(7) yes . . . F1 C57 C53 112.9(7) yes . . . F2 C57 F3 107.2(7) yes . . . F2 C57 C53 112.3(7) yes . . . F3 C57 C53 113.7(6) yes . . . F4 C58 F5 104.0(6) yes . . . F4 C58 F6 109.2(6) yes . . . F4 C58 C55 114.0(6) yes . . . F5 C58 F6 104.3(7) yes . . . F5 C58 C55 111.6(6) yes . . . F6 C58 C55 113.0(6) yes . . . C60 C59 C64 115.5(6) yes . . . C60 C59 B1 116.9(6) yes . . . C64 C59 B1 127.0(6) yes . . . C59 C60 C61 121.8(7) yes . . . C60 C61 C62 121.8(7) yes . . . C60 C61 C65 118.3(7) yes . . . C62 C61 C65 119.6(7) yes . . . C61 C62 C63 117.3(7) yes . . . C62 C63 C64 121.0(7) yes . . . C62 C63 C66 118.6(7) yes . . . C64 C63 C66 120.3(7) yes . . . C59 C64 C63 122.4(6) yes . . . F7 C65 F8 113.5(10) yes . . . F7 C65 F9 104.8(8) yes . . . F7 C65 C61 114.4(8) yes . . . F8 C65 F9 99.6(8) yes . . . F8 C65 C61 112.7(7) yes . . . F9 C65 C61 110.4(8) yes . . . F10 C66 F11 107.1(6) yes . . . F10 C66 F12 108.2(6) yes . . . F10 C66 C63 111.3(6) yes . . . F11 C66 F12 106.2(6) yes . . . F11 C66 C63 113.1(6) yes . . . F12 C66 C63 110.7(6) yes . . . C68 C67 C72 117.6(7) yes . . . C68 C67 B1 120.9(6) yes . . . C72 C67 B1 121.3(6) yes . . . C67 C68 C69 121.4(7) yes . . . C68 C69 C70 120.0(7) yes . . . C68 C69 C73 119.3(7) yes . . . C70 C69 C73 120.5(7) yes . . . C69 C70 C71 119.3(7) yes . . . C70 C71 C72 120.6(7) yes . . . C70 C71 C74 120.1(7) yes . . . C72 C71 C74 119.2(7) yes . . . C67 C72 C71 121.0(7) yes . . . F13 C73 F14 101.4(7) yes . . . F13 C73 F15 106.7(8) yes . . . F13 C73 C69 114.9(7) yes . . . F14 C73 F15 103.7(7) yes . . . F14 C73 C69 113.6(8) yes . . . F15 C73 C69 115.1(8) yes . . . F16 C74 F17 100.7(8) yes . . . F16 C74 F18 104.8(8) yes . . . F16 C74 C71 114.1(8) yes . . . F17 C74 F18 104.1(8) yes . . . F17 C74 C71 114.1(7) yes . . . F18 C74 C71 117.1(7) yes . . . C76 C75 C80 117.3(6) yes . . . C76 C75 B1 118.0(6) yes . . . C80 C75 B1 124.3(6) yes . . . C75 C76 C77 120.1(6) yes . . . C76 C77 C78 122.4(6) yes . . . C76 C77 C81 118.9(6) yes . . . C78 C77 C81 118.8(6) yes . . . C77 C78 C79 117.5(6) yes . . . C78 C79 C80 122.0(6) yes . . . C78 C79 C82 119.8(6) yes . . . C80 C79 C82 118.0(6) yes . . . C75 C80 C79 120.6(6) yes . . . F19 C81 F20 107.6(7) yes . . . F19 C81 F21 105.1(7) yes . . . F19 C81 C77 112.6(7) yes . . . F20 C81 F21 105.2(7) yes . . . F20 C81 C77 113.5(7) yes . . . F21 C81 C77 112.3(6) yes . . . F22 C82 F23 107.7(6) yes . . . F22 C82 F24 106.9(5) yes . . . F22 C82 C79 112.5(5) yes . . . F23 C82 F24 106.9(5) yes . . . F23 C82 C79 110.4(5) yes . . . F24 C82 C79 112.1(6) yes . . . C51 B1 C59 111.2(5) yes . . . C51 B1 C67 102.6(5) yes . . . C51 B1 C75 110.8(5) yes . . . C59 B1 C67 114.4(6) yes . . . C59 B1 C75 106.3(5) yes . . . C67 B1 C75 111.5(5) yes . . . C4 C5 H5 119.739 no . . . C6 C5 H5 119.756 no . . . C5 C6 H6 119.769 no . . . C7 C6 H6 119.768 no . . . C6 C7 H7 119.772 no . . . C8 C7 H7 119.775 no . . . C7 C8 H8 120.642 no . . . C9 C8 H8 120.618 no . . . C4 C9 H9 119.336 no . . . C8 C9 H9 119.326 no . . . C10 C11 H11 119.697 no . . . C12 C11 H11 119.713 no . . . C11 C12 H12 119.291 no . . . C13 C12 H12 119.302 no . . . C12 C13 H13 120.457 no . . . C14 C13 H13 120.447 no . . . C13 C14 H14 119.484 no . . . C15 C14 H14 119.482 no . . . C10 C15 H15 120.098 no . . . C14 C15 H15 120.092 no . . . C16 C17 H17 119.761 no . . . C18 C17 H17 119.745 no . . . C17 C18 H18 119.283 no . . . C19 C18 H18 119.266 no . . . C19 C20 H20 119.583 no . . . C21 C20 H20 119.569 no . . . C16 C21 H21 119.824 no . . . C20 C21 H21 119.816 no . . . C19 C22 H22A 109.468 no . . . C19 C22 H22B 109.462 no . . . C19 C22 H22C 109.478 no . . . H22A C22 H22B 109.468 no . . . H22A C22 H22C 109.472 no . . . H22B C22 H22C 109.480 no . . . C23 C28 H28A 109.467 no . . . C23 C28 H28B 109.479 no . . . C23 C28 H28C 109.465 no . . . H28A C28 H28B 109.474 no . . . H28A C28 H28C 109.459 no . . . H28B C28 H28C 109.483 no . . . C24 C29 H29A 109.475 no . . . C24 C29 H29B 109.473 no . . . C24 C29 H29C 109.477 no . . . H29A C29 H29B 109.464 no . . . H29A C29 H29C 109.462 no . . . H29B C29 H29C 109.476 no . . . C25 C30 H30A 109.463 no . . . C25 C30 H30B 109.473 no . . . C25 C30 H30C 109.476 no . . . H30A C30 H30B 109.466 no . . . H30A C30 H30C 109.482 no . . . H30B C30 H30C 109.467 no . . . C26 C31 H31A 109.471 no . . . C26 C31 H31B 109.471 no . . . C26 C31 H31C 109.470 no . . . H31A C31 H31B 109.468 no . . . H31A C31 H31C 109.462 no . . . H31B C31 H31C 109.485 no . . . C27 C32 H32A 109.474 no . . . C27 C32 H32B 109.475 no . . . C27 C32 H32C 109.480 no . . . H32A C32 H32B 109.456 no . . . H32A C32 H32C 109.469 no . . . H32B C32 H32C 109.473 no . . . C33 C34 H34 120.053 no . . . C35 C34 H34 120.048 no . . . C34 C35 H35 119.584 no . . . C36 C35 H35 119.586 no . . . C35 C36 H36 120.047 no . . . C37 C36 H36 120.050 no . . . C36 C37 H37 119.628 no . . . C38 C37 H37 119.617 no . . . C33 C38 H38 119.909 no . . . C37 C38 H38 119.924 no . . . C39 C40 H40 119.488 no . . . C41 C40 H40 119.501 no . . . C40 C41 H41 119.932 no . . . C42 C41 H41 119.948 no . . . C41 C42 H42 120.096 no . . . C43 C42 H42 120.090 no . . . C42 C43 H43 119.497 no . . . C44 C43 H43 119.499 no . . . C39 C44 H44 120.202 no . . . C43 C44 H44 120.220 no . . . C45 C46 H46 119.538 no . . . C47 C46 H46 119.548 no . . . C46 C47 H47 120.111 no . . . C48 C47 H47 120.112 no . . . C47 C48 H48 119.850 no . . . C49 C48 H48 119.874 no . . . C48 C49 H49 120.244 no . . . C50 C49 H49 120.243 no . . . C45 C50 H50 119.629 no . . . C49 C50 H50 119.630 no . . . C51 C52 H52 119.116 no . . . C53 C52 H52 119.134 no . . . C53 C54 H54 120.749 no . . . C55 C54 H54 120.756 no . . . C51 C56 H56 118.832 no . . . C55 C56 H56 118.826 no . . . C59 C60 H60 119.101 no . . . C61 C60 H60 119.079 no . . . C61 C62 H62 121.376 no . . . C63 C62 H62 121.354 no . . . C59 C64 H64 118.778 no . . . C63 C64 H64 118.780 no . . . C67 C68 H68 119.279 no . . . C69 C68 H68 119.287 no . . . C69 C70 H70 120.345 no . . . C71 C70 H70 120.348 no . . . C67 C72 H72 119.485 no . . . C71 C72 H72 119.503 no . . . C75 C76 H76 119.963 no . . . C77 C76 H76 119.984 no . . . C77 C78 H78 121.235 no . . . C79 C78 H78 121.243 no . . . C75 C80 H80 119.715 no . . . C79 C80 H80 119.707 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Rh1 O1 C2 -94.99(19) no . . . . O1 Rh1 P1 C33 32.46(13) no . . . . O1 Rh1 P1 C39 -83.97(12) no . . . . O1 Rh1 P1 C45 155.89(13) no . . . . P1 Rh1 C1 C2 80.9(3) no . . . . P1 Rh1 C1 C3 -123.8(5) no . . . . C1 Rh1 P1 C33 -31.31(17) no . . . . C1 Rh1 P1 C39 -147.74(16) no . . . . C1 Rh1 P1 C45 92.12(17) no . . . . P1 Rh1 C23 C24 138.0(2) no . . . . P1 Rh1 C23 C27 21.0(5) no . . . . P1 Rh1 C23 C28 -99.4(5) no . . . . C23 Rh1 P1 C33 123.8(3) no . . . . C23 Rh1 P1 C39 7.3(4) no . . . . C23 Rh1 P1 C45 -112.8(3) no . . . . P1 Rh1 C24 C23 -121.4(4) no . . . . P1 Rh1 C24 C25 -1.7(6) no . . . . P1 Rh1 C24 C29 119.4(5) no . . . . C24 Rh1 P1 C33 -150.1(4) no . . . . C24 Rh1 P1 C39 93.5(4) no . . . . C24 Rh1 P1 C45 -26.6(5) no . . . . P1 Rh1 C25 C24 179.22(12) no . . . . P1 Rh1 C25 C26 -65.7(3) no . . . . P1 Rh1 C25 C30 56.5(5) no . . . . C25 Rh1 P1 C33 -151.25(18) no . . . . C25 Rh1 P1 C39 92.32(18) no . . . . C25 Rh1 P1 C45 -27.8(2) no . . . . P1 Rh1 C26 C25 125.85(18) no . . . . P1 Rh1 C26 C27 -115.0(2) no . . . . P1 Rh1 C26 C31 6.9(5) no . . . . C26 Rh1 P1 C33 173.66(17) no . . . . C26 Rh1 P1 C39 57.23(17) no . . . . C26 Rh1 P1 C45 -62.91(17) no . . . . P1 Rh1 C27 C23 -168.52(14) no . . . . P1 Rh1 C27 C26 74.7(3) no . . . . P1 Rh1 C27 C32 -50.0(5) no . . . . C27 Rh1 P1 C33 137.71(18) no . . . . C27 Rh1 P1 C39 21.28(18) no . . . . C27 Rh1 P1 C45 -98.86(19) no . . . . O1 Rh1 C1 C2 -2.76(19) no . . . . O1 Rh1 C1 C3 152.6(6) no . . . . C1 Rh1 O1 C2 3.1(2) no . . . . O1 Rh1 C23 C24 -132.5(3) no . . . . O1 Rh1 C23 C27 110.5(3) no . . . . O1 Rh1 C23 C28 -9.9(5) no . . . . C23 Rh1 O1 C2 116.1(3) no . . . . O1 Rh1 C24 C23 55.7(3) no . . . . O1 Rh1 C24 C25 175.47(18) no . . . . O1 Rh1 C24 C29 -63.4(6) no . . . . C24 Rh1 O1 C2 86.2(3) no . . . . O1 Rh1 C25 C24 -9.4(6) no . . . . O1 Rh1 C25 C26 105.7(4) no . . . . O1 Rh1 C25 C30 -132.1(5) no . . . . C25 Rh1 O1 C2 92.6(5) no . . . . O1 Rh1 C26 C25 -138.8(3) no . . . . O1 Rh1 C26 C27 -19.6(5) no . . . . O1 Rh1 C26 C31 102.3(5) no . . . . C26 Rh1 O1 C2 165.6(3) no . . . . O1 Rh1 C27 C23 -75.8(3) no . . . . O1 Rh1 C27 C26 167.4(2) no . . . . O1 Rh1 C27 C32 42.8(5) no . . . . C27 Rh1 O1 C2 153.5(3) no . . . . C1 Rh1 C23 C24 -68.9(3) no . . . . C1 Rh1 C23 C27 174.1(2) no . . . . C1 Rh1 C23 C28 53.7(5) no . . . . C23 Rh1 C1 C2 -85.5(3) no . . . . C23 Rh1 C1 C3 69.8(6) no . . . . C1 Rh1 C24 C23 119.7(3) no . . . . C1 Rh1 C24 C25 -120.5(3) no . . . . C1 Rh1 C24 C29 0.6(5) no . . . . C24 Rh1 C1 C2 -120.0(3) no . . . . C24 Rh1 C1 C3 35.4(5) no . . . . C1 Rh1 C25 C24 68.5(3) no . . . . C1 Rh1 C25 C26 -176.5(2) no . . . . C1 Rh1 C25 C30 -54.2(6) no . . . . C25 Rh1 C1 C2 -154.9(3) no . . . . C25 Rh1 C1 C3 0.4(6) no . . . . C1 Rh1 C26 C25 6.8(6) no . . . . C1 Rh1 C26 C27 126.0(4) no . . . . C1 Rh1 C26 C31 -112.1(5) no . . . . C26 Rh1 C1 C2 -159.5(4) no . . . . C26 Rh1 C1 C3 -4.2(8) no . . . . C1 Rh1 C27 C23 -11.1(6) no . . . . C1 Rh1 C27 C26 -127.9(4) no . . . . C1 Rh1 C27 C32 107.4(6) no . . . . C27 Rh1 C1 C2 -78.1(5) no . . . . C27 Rh1 C1 C3 77.3(7) no . . . . C23 Rh1 C24 C23 -0.0(3) no . . . . C23 Rh1 C24 C25 119.8(5) no . . . . C23 Rh1 C24 C29 -119.1(7) no . . . . C24 Rh1 C23 C24 0.0(3) no . . . . C24 Rh1 C23 C27 -117.0(5) no . . . . C24 Rh1 C23 C28 122.6(7) no . . . . C23 Rh1 C25 C24 -35.8(3) no . . . . C23 Rh1 C25 C26 79.2(3) no . . . . C23 Rh1 C25 C30 -158.5(6) no . . . . C25 Rh1 C23 C24 36.5(3) no . . . . C25 Rh1 C23 C27 -80.5(3) no . . . . C25 Rh1 C23 C28 159.0(6) no . . . . C23 Rh1 C26 C25 -80.4(3) no . . . . C23 Rh1 C26 C27 38.7(3) no . . . . C23 Rh1 C26 C31 160.6(6) no . . . . C26 Rh1 C23 C24 79.9(3) no . . . . C26 Rh1 C23 C27 -37.1(3) no . . . . C26 Rh1 C23 C28 -157.5(6) no . . . . C23 Rh1 C27 C23 0.0(3) no . . . . C23 Rh1 C27 C26 -116.8(5) no . . . . C23 Rh1 C27 C32 118.6(6) no . . . . C27 Rh1 C23 C24 117.0(4) no . . . . C27 Rh1 C23 C27 0.0(3) no . . . . C27 Rh1 C23 C28 -120.4(6) no . . . . C24 Rh1 C25 C24 -0.0(3) no . . . . C24 Rh1 C25 C26 115.1(4) no . . . . C24 Rh1 C25 C30 -122.7(7) no . . . . C25 Rh1 C24 C23 -119.8(5) no . . . . C25 Rh1 C24 C25 -0.0(3) no . . . . C25 Rh1 C24 C29 121.1(7) no . . . . C24 Rh1 C26 C25 -38.6(3) no . . . . C24 Rh1 C26 C27 80.6(3) no . . . . C24 Rh1 C26 C31 -157.5(5) no . . . . C26 Rh1 C24 C23 -80.3(3) no . . . . C26 Rh1 C24 C25 39.4(3) no . . . . C26 Rh1 C24 C29 160.6(6) no . . . . C24 Rh1 C27 C23 37.0(3) no . . . . C24 Rh1 C27 C26 -79.8(3) no . . . . C24 Rh1 C27 C32 155.6(6) no . . . . C27 Rh1 C24 C23 -38.6(3) no . . . . C27 Rh1 C24 C25 81.2(3) no . . . . C27 Rh1 C24 C29 -157.7(6) no . . . . C25 Rh1 C26 C25 0.0(3) no . . . . C25 Rh1 C26 C27 119.2(4) no . . . . C25 Rh1 C26 C31 -118.9(6) no . . . . C26 Rh1 C25 C24 -115.1(4) no . . . . C26 Rh1 C25 C26 -0.0(3) no . . . . C26 Rh1 C25 C30 122.2(7) no . . . . C25 Rh1 C27 C23 79.4(3) no . . . . C25 Rh1 C27 C26 -37.4(3) no . . . . C25 Rh1 C27 C32 -162.0(6) no . . . . C27 Rh1 C25 C24 -79.2(3) no . . . . C27 Rh1 C25 C26 35.9(3) no . . . . C27 Rh1 C25 C30 158.1(6) no . . . . C26 Rh1 C27 C23 116.8(5) no . . . . C26 Rh1 C27 C26 -0.0(3) no . . . . C26 Rh1 C27 C32 -124.6(7) no . . . . C27 Rh1 C26 C25 -119.2(5) no . . . . C27 Rh1 C26 C27 -0.0(3) no . . . . C27 Rh1 C26 C31 121.9(6) no . . . . Rh1 P1 C33 C34 65.2(4) no . . . . Rh1 P1 C33 C38 -118.4(4) no . . . . Rh1 P1 C39 C40 58.3(4) no . . . . Rh1 P1 C39 C44 -120.0(4) no . . . . Rh1 P1 C45 C46 -1.9(5) no . . . . Rh1 P1 C45 C50 -179.6(3) no . . . . C33 P1 C39 C40 -67.3(5) no . . . . C33 P1 C39 C44 114.4(5) no . . . . C39 P1 C33 C34 -176.6(4) no . . . . C39 P1 C33 C38 -0.2(5) no . . . . C33 P1 C45 C46 129.5(4) no . . . . C33 P1 C45 C50 -48.2(5) no . . . . C45 P1 C33 C34 -66.8(5) no . . . . C45 P1 C33 C38 109.6(4) no . . . . C39 P1 C45 C46 -122.6(4) no . . . . C39 P1 C45 C50 59.8(5) no . . . . C45 P1 C39 C40 -173.5(4) no . . . . C45 P1 C39 C44 8.2(5) no . . . . Rh1 O1 C2 C1 -4.4(4) no . . . . Rh1 O1 C2 C16 171.9(4) no . . . . Rh1 C1 C2 O1 4.4(5) no . . . . Rh1 C1 C2 C16 -171.2(5) no . . . . Rh1 C1 C3 C4 -131.4(5) no . . . . Rh1 C1 C3 C10 44.4(8) no . . . . C2 C1 C3 C4 15.6(9) no . . . . C2 C1 C3 C10 -168.6(5) no . . . . C3 C1 C2 O1 -152.6(6) no . . . . C3 C1 C2 C16 31.8(10) no . . . . O1 C2 C16 C17 -159.7(5) no . . . . O1 C2 C16 C21 21.9(8) no . . . . C1 C2 C16 C17 15.7(10) no . . . . C1 C2 C16 C21 -162.8(6) no . . . . C1 C3 C4 C5 -143.5(5) no . . . . C1 C3 C4 C9 35.5(8) no . . . . C1 C3 C10 C11 43.2(8) no . . . . C1 C3 C10 C15 -139.0(6) no . . . . C4 C3 C10 C11 -140.8(5) no . . . . C4 C3 C10 C15 37.0(7) no . . . . C10 C3 C4 C5 40.5(7) no . . . . C10 C3 C4 C9 -140.5(5) no . . . . C3 C4 C5 C6 178.0(5) no . . . . C3 C4 C9 C8 -176.5(5) no . . . . C5 C4 C9 C8 2.5(8) no . . . . C9 C4 C5 C6 -1.0(8) no . . . . C4 C5 C6 C7 -1.5(9) no . . . . C5 C6 C7 C8 2.5(9) no . . . . C6 C7 C8 C9 -1.0(9) no . . . . C7 C8 C9 C4 -1.5(9) no . . . . C3 C10 C11 C12 178.4(5) no . . . . C3 C10 C15 C14 179.1(5) no . . . . C11 C10 C15 C14 -3.1(9) no . . . . C15 C10 C11 C12 0.6(9) no . . . . C10 C11 C12 C13 1.6(10) no . . . . C11 C12 C13 C14 -1.3(11) no . . . . C12 C13 C14 C15 -1.2(11) no . . . . C13 C14 C15 C10 3.4(10) no . . . . C2 C16 C17 C18 -177.3(5) no . . . . C2 C16 C21 C20 175.4(5) no . . . . C17 C16 C21 C20 -3.1(9) no . . . . C21 C16 C17 C18 1.2(9) no . . . . C16 C17 C18 C19 2.2(9) no . . . . C17 C18 C19 C20 -3.5(10) no . . . . C17 C18 C19 C22 175.7(6) no . . . . C18 C19 C20 C21 1.5(11) no . . . . C22 C19 C20 C21 -177.8(7) no . . . . C19 C20 C21 C16 1.8(11) no . . . . Rh1 C23 C24 Rh1 -0.000(13) no . . . . Rh1 C23 C24 C25 -59.2(4) no . . . . Rh1 C23 C24 C29 125.3(5) no . . . . Rh1 C23 C27 Rh1 -0.000(12) no . . . . Rh1 C23 C27 C26 62.7(3) no . . . . Rh1 C23 C27 C32 -123.4(5) no . . . . C24 C23 C27 Rh1 -63.9(4) no . . . . C24 C23 C27 C26 -1.2(6) no . . . . C24 C23 C27 C32 172.7(5) no . . . . C27 C23 C24 Rh1 62.9(4) no . . . . C27 C23 C24 C25 3.7(6) no . . . . C27 C23 C24 C29 -171.7(5) no . . . . C28 C23 C24 Rh1 -119.9(6) no . . . . C28 C23 C24 C25 -179.1(5) no . . . . C28 C23 C24 C29 5.4(9) no . . . . C28 C23 C27 Rh1 118.9(6) no . . . . C28 C23 C27 C26 -178.4(5) no . . . . C28 C23 C27 C32 -4.5(9) no . . . . Rh1 C24 C25 Rh1 -0.000(15) no . . . . Rh1 C24 C25 C26 -64.1(3) no . . . . Rh1 C24 C25 C30 131.3(5) no . . . . C23 C24 C25 Rh1 59.4(4) no . . . . C23 C24 C25 C26 -4.7(6) no . . . . C23 C24 C25 C30 -169.3(5) no . . . . C29 C24 C25 Rh1 -125.2(7) no . . . . C29 C24 C25 C26 170.7(6) no . . . . C29 C24 C25 C30 6.0(9) no . . . . Rh1 C25 C26 Rh1 -0.000(12) no . . . . Rh1 C25 C26 C27 -60.6(4) no . . . . Rh1 C25 C26 C31 124.0(5) no . . . . C24 C25 C26 Rh1 64.5(4) no . . . . C24 C25 C26 C27 3.9(6) no . . . . C24 C25 C26 C31 -171.5(5) no . . . . C30 C25 C26 Rh1 -130.9(6) no . . . . C30 C25 C26 C27 168.5(5) no . . . . C30 C25 C26 C31 -6.9(9) no . . . . Rh1 C26 C27 Rh1 -0.000(14) no . . . . Rh1 C26 C27 C23 -61.3(3) no . . . . Rh1 C26 C27 C32 125.0(5) no . . . . C25 C26 C27 Rh1 59.6(4) no . . . . C25 C26 C27 C23 -1.7(6) no . . . . C25 C26 C27 C32 -175.3(5) no . . . . C31 C26 C27 Rh1 -125.0(6) no . . . . C31 C26 C27 C23 173.7(5) no . . . . C31 C26 C27 C32 0.1(9) no . . . . P1 C33 C34 C35 177.1(4) no . . . . P1 C33 C38 C37 -175.4(4) no . . . . C34 C33 C38 C37 1.0(8) no . . . . C38 C33 C34 C35 0.6(8) no . . . . C33 C34 C35 C36 -2.4(9) no . . . . C34 C35 C36 C37 2.5(9) no . . . . C35 C36 C37 C38 -0.9(10) no . . . . C36 C37 C38 C33 -0.8(10) no . . . . P1 C39 C40 C41 -178.2(4) no . . . . P1 C39 C44 C43 178.1(4) no . . . . C40 C39 C44 C43 -0.1(8) no . . . . C44 C39 C40 C41 0.2(9) no . . . . C39 C40 C41 C42 0.8(9) no . . . . C40 C41 C42 C43 -1.9(10) no . . . . C41 C42 C43 C44 2.0(9) no . . . . C42 C43 C44 C39 -1.0(9) no . . . . P1 C45 C46 C47 -177.8(4) no . . . . P1 C45 C50 C49 177.5(4) no . . . . C46 C45 C50 C49 -0.2(9) no . . . . C50 C45 C46 C47 -0.1(9) no . . . . C45 C46 C47 C48 -0.2(10) no . . . . C46 C47 C48 C49 0.8(11) no . . . . C47 C48 C49 C50 -1.0(11) no . . . . C48 C49 C50 C45 0.7(10) no . . . . C52 C51 C56 C55 2.3(9) no . . . . C56 C51 C52 C53 -1.3(9) no . . . . C52 C51 B1 C59 -148.7(6) no . . . . C52 C51 B1 C67 88.6(7) no . . . . C52 C51 B1 C75 -30.6(8) no . . . . B1 C51 C52 C53 179.5(5) no . . . . C56 C51 B1 C59 32.2(8) no . . . . C56 C51 B1 C67 -90.6(7) no . . . . C56 C51 B1 C75 150.2(6) no . . . . B1 C51 C56 C55 -178.4(5) no . . . . C51 C52 C53 C54 -0.7(10) no . . . . C51 C52 C53 C57 -177.9(6) no . . . . C52 C53 C54 C55 1.6(10) no . . . . C52 C53 C57 F1 -56.2(8) no . . . . C52 C53 C57 F2 61.9(9) no . . . . C52 C53 C57 F3 -176.1(6) no . . . . C54 C53 C57 F1 126.5(7) no . . . . C54 C53 C57 F2 -115.4(7) no . . . . C54 C53 C57 F3 6.6(10) no . . . . C57 C53 C54 C55 178.8(6) no . . . . C53 C54 C55 C56 -0.6(10) no . . . . C53 C54 C55 C58 179.9(6) no . . . . C54 C55 C56 C51 -1.4(10) no . . . . C54 C55 C58 F4 -0.2(10) no . . . . C54 C55 C58 F5 117.2(7) no . . . . C54 C55 C58 F6 -125.6(7) no . . . . C56 C55 C58 F4 -179.7(6) no . . . . C56 C55 C58 F5 -62.2(8) no . . . . C56 C55 C58 F6 54.9(9) no . . . . C58 C55 C56 C51 178.0(6) no . . . . C60 C59 C64 C63 -3.8(8) no . . . . C64 C59 C60 C61 2.3(9) no . . . . C60 C59 B1 C51 46.7(7) no . . . . C60 C59 B1 C67 162.4(5) no . . . . C60 C59 B1 C75 -74.1(6) no . . . . B1 C59 C60 C61 174.2(5) no . . . . C64 C59 B1 C51 -142.4(6) no . . . . C64 C59 B1 C67 -26.7(8) no . . . . C64 C59 B1 C75 96.9(7) no . . . . B1 C59 C64 C63 -174.8(5) no . . . . C59 C60 C61 C62 -0.7(10) no . . . . C59 C60 C61 C65 -175.1(5) no . . . . C60 C61 C62 C63 0.4(10) no . . . . C60 C61 C65 F7 93.9(9) no . . . . C60 C61 C65 F8 -37.8(10) no . . . . C60 C61 C65 F9 -148.2(6) no . . . . C62 C61 C65 F7 -80.6(9) no . . . . C62 C61 C65 F8 147.7(7) no . . . . C62 C61 C65 F9 37.3(9) no . . . . C65 C61 C62 C63 174.8(6) no . . . . C61 C62 C63 C64 -1.9(10) no . . . . C61 C62 C63 C66 -179.9(6) no . . . . C62 C63 C64 C59 3.7(9) no . . . . C62 C63 C66 F10 82.8(7) no . . . . C62 C63 C66 F11 -156.5(6) no . . . . C62 C63 C66 F12 -37.5(8) no . . . . C64 C63 C66 F10 -95.2(7) no . . . . C64 C63 C66 F11 25.4(8) no . . . . C64 C63 C66 F12 144.5(6) no . . . . C66 C63 C64 C59 -178.3(5) no . . . . C68 C67 C72 C71 -0.8(9) no . . . . C72 C67 C68 C69 1.1(9) no . . . . C68 C67 B1 C51 -85.6(7) no . . . . C68 C67 B1 C59 153.8(5) no . . . . C68 C67 B1 C75 33.1(8) no . . . . B1 C67 C68 C69 176.5(5) no . . . . C72 C67 B1 C51 89.7(7) no . . . . C72 C67 B1 C59 -31.0(8) no . . . . C72 C67 B1 C75 -151.6(6) no . . . . B1 C67 C72 C71 -176.2(5) no . . . . C67 C68 C69 C70 0.7(10) no . . . . C67 C68 C69 C73 175.0(6) no . . . . C68 C69 C70 C71 -2.9(10) no . . . . C68 C69 C73 F13 -82.3(9) no . . . . C68 C69 C73 F14 161.5(6) no . . . . C68 C69 C73 F15 42.2(11) no . . . . C70 C69 C73 F13 92.0(9) no . . . . C70 C69 C73 F14 -24.2(11) no . . . . C70 C69 C73 F15 -143.5(7) no . . . . C73 C69 C70 C71 -177.2(7) no . . . . C69 C70 C71 C72 3.3(11) no . . . . C69 C70 C71 C74 179.7(6) no . . . . C70 C71 C72 C67 -1.4(10) no . . . . C70 C71 C74 F16 27.1(10) no . . . . C70 C71 C74 F17 142.1(7) no . . . . C70 C71 C74 F18 -95.9(10) no . . . . C72 C71 C74 F16 -156.4(6) no . . . . C72 C71 C74 F17 -41.4(10) no . . . . C72 C71 C74 F18 80.6(9) no . . . . C74 C71 C72 C67 -177.9(6) no . . . . C76 C75 C80 C79 4.2(8) no . . . . C80 C75 C76 C77 -1.9(9) no . . . . C76 C75 B1 C51 -48.4(7) no . . . . C76 C75 B1 C59 72.6(7) no . . . . C76 C75 B1 C67 -162.1(5) no . . . . B1 C75 C76 C77 -175.3(5) no . . . . C80 C75 B1 C51 138.7(6) no . . . . C80 C75 B1 C59 -100.3(7) no . . . . C80 C75 B1 C67 25.0(8) no . . . . B1 C75 C80 C79 177.1(5) no . . . . C75 C76 C77 C78 -0.1(10) no . . . . C75 C76 C77 C81 -179.4(5) no . . . . C76 C77 C78 C79 -0.2(10) no . . . . C76 C77 C81 F19 -31.0(9) no . . . . C76 C77 C81 F20 91.5(8) no . . . . C76 C77 C81 F21 -149.4(6) no . . . . C78 C77 C81 F19 149.7(6) no . . . . C78 C77 C81 F20 -87.8(8) no . . . . C78 C77 C81 F21 31.3(9) no . . . . C81 C77 C78 C79 179.1(6) no . . . . C77 C78 C79 C80 2.6(9) no . . . . C77 C78 C79 C82 178.4(5) no . . . . C78 C79 C80 C75 -4.7(9) no . . . . C78 C79 C82 F22 136.8(6) no . . . . C78 C79 C82 F23 -102.8(7) no . . . . C78 C79 C82 F24 16.2(8) no . . . . C80 C79 C82 F22 -47.2(8) no . . . . C80 C79 C82 F23 73.2(7) no . . . . C80 C79 C82 F24 -167.8(5) no . . . . C82 C79 C80 C75 179.4(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C2 3.460(6) no . . F1 C52 2.913(9) no . . F1 C54 3.488(9) no . . F2 C52 2.949(8) no . . F2 C54 3.412(9) no . . F3 C54 2.753(9) no . . F4 C54 2.733(8) no . . F5 C54 3.413(9) no . . F5 C56 2.964(8) no . . F6 C54 3.452(9) no . . F6 C56 2.911(8) no . . F7 C60 3.182(12) no . . F7 C62 3.119(12) no . . F8 C60 2.779(10) no . . F8 C62 3.547(11) no . . F9 C60 3.558(10) no . . F9 C62 2.803(10) no . . F10 C62 3.108(9) no . . F10 C64 3.229(8) no . . F11 C64 2.775(8) no . . F12 C62 2.757(10) no . . F12 C64 3.548(8) no . . F13 C68 3.144(9) no . . F13 C70 3.235(10) no . . F14 C70 2.754(10) no . . F15 C68 2.842(9) no . . F15 C70 3.568(10) no . . F16 C70 2.755(13) no . . F17 C70 3.514(11) no . . F17 C72 2.821(9) no . . F18 C70 3.244(11) no . . F18 C72 3.139(9) no . . F19 C76 2.752(9) no . . F19 C78 3.558(9) no . . F20 C76 3.195(8) no . . F20 C78 3.177(8) no . . F21 C76 3.566(9) no . . F21 C78 2.768(9) no . . F22 C78 3.513(8) no . . F22 C80 2.844(7) no . . F23 C78 3.282(8) no . . F23 C80 3.024(7) no . . F24 C78 2.711(8) no . . O1 C3 3.528(7) no . . O1 C21 2.783(8) no . . O1 C28 3.292(8) no . . O1 C33 3.289(7) no . . O1 C40 3.448(8) no . . C1 C9 3.016(8) no . . C1 C11 3.033(8) no . . C1 C17 3.187(8) no . . C1 C29 3.527(9) no . . C1 C33 3.583(8) no . . C1 C34 3.334(9) no . . C2 C4 3.094(9) no . . C2 C9 3.106(9) no . . C2 C33 3.324(8) no . . C2 C34 3.283(9) no . . C3 C16 3.335(8) no . . C3 C17 3.411(9) no . . C3 C29 3.393(9) no . . C4 C7 2.785(9) no . . C4 C15 2.996(9) no . . C4 C16 3.344(8) no . . C4 C17 3.169(9) no . . C5 C8 2.782(9) no . . C5 C10 3.006(9) no . . C5 C15 3.155(9) no . . C6 C9 2.759(9) no . . C9 C16 3.174(9) no . . C9 C17 3.323(9) no . . C10 C13 2.797(10) no . . C10 C29 3.546(9) no . . C11 C14 2.756(10) no . . C11 C46 3.379(10) no . . C12 C15 2.754(10) no . . C15 C29 3.467(10) no . . C16 C19 2.804(9) no . . C16 C34 3.541(9) no . . C17 C20 2.758(10) no . . C17 C34 3.522(9) no . . C17 C35 3.464(9) no . . C18 C21 2.755(9) no . . C28 C29 3.138(11) no . . C28 C32 3.164(12) no . . C29 C30 3.187(10) no . . C30 C31 3.187(10) no . . C31 C32 3.214(10) no . . C31 C39 3.592(9) no . . C31 C44 3.553(9) no . . C32 C40 3.290(9) no . . C32 C41 3.568(10) no . . C33 C36 2.788(9) no . . C33 C40 3.374(9) no . . C33 C50 3.195(8) no . . C34 C37 2.763(10) no . . C34 C45 3.326(8) no . . C35 C38 2.753(9) no . . C38 C39 3.083(9) no . . C38 C40 3.236(9) no . . C39 C42 2.792(9) no . . C39 C50 3.412(9) no . . C40 C43 2.754(9) no . . C41 C44 2.776(9) no . . C44 C45 3.157(9) no . . C44 C50 3.308(9) no . . C45 C48 2.770(9) no . . C46 C49 2.758(10) no . . C47 C50 2.750(10) no . . C51 C54 2.847(9) no . . C51 C60 3.083(9) no . . C51 C68 3.361(9) no . . C51 C72 3.414(9) no . . C51 C76 3.137(9) no . . C52 C55 2.767(9) no . . C52 C67 3.392(9) no . . C52 C75 3.075(9) no . . C52 C76 3.224(9) no . . C53 C56 2.756(9) no . . C56 C59 3.067(9) no . . C56 C60 3.183(9) no . . C56 C67 3.404(9) no . . C59 C62 2.874(10) no . . C59 C72 3.167(11) no . . C59 C76 3.252(10) no . . C59 C80 3.574(9) no . . C60 C63 2.771(11) no . . C60 C75 3.239(9) no . . C60 C76 3.238(10) no . . C61 C64 2.767(10) no . . C64 C67 3.230(10) no . . C64 C72 3.190(10) no . . C64 C75 3.564(9) no . . C67 C70 2.862(11) no . . C67 C80 3.130(9) no . . C68 C71 2.805(10) no . . C68 C75 3.112(10) no . . C68 C80 3.058(9) no . . C69 C72 2.809(11) no . . C75 C78 2.857(9) no . . C76 C79 2.782(9) no . . C77 C80 2.779(9) no . . F1 C8 3.574(8) no . 3_567 F2 C48 3.477(9) no . 4_555 F3 C36 3.577(8) no . 4_655 F3 C37 3.358(8) no . 4_655 F4 F24 3.052(6) no . 1_655 F4 C35 3.327(8) no . 4_655 F4 C36 3.398(9) no . 4_655 F5 F10 3.527(7) no . 3_657 F5 F12 3.410(7) no . 3_657 F6 F23 3.366(6) no . 1_655 F6 F24 3.583(7) no . 1_655 F7 C40 3.451(9) no . 3_557 F8 C48 3.253(10) no . 3_657 F9 F11 3.067(9) no . 3_657 F9 F17 3.297(11) no . 3_657 F9 F18 3.006(10) no . 3_657 F9 C48 3.566(10) no . 3_657 F10 F5 3.527(7) no . 3_657 F10 C31 3.024(8) no . . F10 C32 3.112(9) no . 3_557 F11 F9 3.067(9) no . 3_657 F11 C31 3.553(9) no . . F11 C61 3.550(9) no . 3_657 F12 F5 3.410(7) no . 3_657 F12 C56 3.495(8) no . 3_657 F12 C59 3.448(8) no . 3_657 F12 C60 3.284(9) no . 3_657 F12 C61 3.252(9) no . 3_657 F12 C62 3.386(9) no . 3_657 F12 C63 3.507(8) no . 3_657 F12 C64 3.562(7) no . 3_657 F14 C70 3.572(10) no . 3_667 F14 C71 3.570(10) no . 3_667 F15 F16 2.850(11) no . 3_667 F15 F17 3.571(11) no . 3_667 F15 C8 3.527(9) no . 3_567 F15 C9 3.510(8) no . 3_567 F15 C74 3.559(11) no . 3_667 F16 F15 2.850(11) no . 3_667 F16 C21 3.556(12) no . 1_655 F17 F9 3.297(11) no . 3_657 F17 F15 3.571(11) no . 3_667 F17 C28 3.269(9) no . 1_655 F18 F9 3.006(10) no . 3_657 F18 C47 3.315(10) no . . F20 C11 3.571(8) no . 4_555 F21 C11 3.577(9) no . 4_555 F21 C34 3.580(9) no . 4_555 F21 C35 3.573(9) no . 4_555 F22 C29 3.520(9) no . . F23 F6 3.366(6) no . 1_455 F23 C23 3.000(7) no . . F23 C24 3.182(7) no . . F23 C25 3.476(7) no . . F23 C26 3.386(7) no . . F23 C27 3.126(7) no . . F23 C28 3.583(8) no . . F23 C42 3.414(8) no . 3_557 F23 C43 3.483(8) no . 3_557 F24 F4 3.052(6) no . 1_455 F24 F6 3.583(7) no . 1_455 F24 C14 3.580(9) no . 3_567 F24 C15 3.279(8) no . 3_567 F24 C36 3.535(8) no . 4_555 C6 C49 3.407(10) no . 2_556 C6 C50 3.449(9) no . 2_556 C6 C78 3.424(9) no . 3_567 C7 C78 3.586(9) no . 3_567 C8 F1 3.574(8) no . 3_567 C8 F15 3.527(9) no . 3_567 C9 F15 3.510(8) no . 3_567 C11 F20 3.571(8) no . 4_554 C11 F21 3.577(9) no . 4_554 C14 F24 3.580(9) no . 3_567 C15 F24 3.279(8) no . 3_567 C21 F16 3.556(12) no . 1_455 C23 F23 3.000(7) no . . C24 F23 3.182(7) no . . C25 F23 3.476(7) no . . C26 F23 3.386(7) no . . C27 F23 3.126(7) no . . C28 F17 3.269(9) no . 1_455 C28 F23 3.583(8) no . . C29 F22 3.520(9) no . . C31 F10 3.024(8) no . . C31 F11 3.553(9) no . . C32 F10 3.112(9) no . 3_557 C34 F21 3.580(9) no . 4_554 C35 F4 3.327(8) no . 4_454 C35 F21 3.573(9) no . 4_554 C36 F3 3.577(8) no . 4_454 C36 F4 3.398(9) no . 4_454 C36 F24 3.535(8) no . 4_554 C37 F3 3.358(8) no . 4_454 C40 F7 3.451(9) no . 3_557 C42 F23 3.414(8) no . 3_557 C42 C78 3.461(9) no . 3_557 C42 C79 3.453(10) no . 3_557 C43 F23 3.483(8) no . 3_557 C47 F18 3.315(10) no . . C48 F2 3.477(9) no . 4_554 C48 F8 3.253(10) no . 3_657 C48 F9 3.566(10) no . 3_657 C49 C6 3.407(10) no . 2_546 C50 C6 3.449(9) no . 2_546 C56 F12 3.495(8) no . 3_657 C59 F12 3.448(8) no . 3_657 C60 F12 3.284(9) no . 3_657 C61 F11 3.550(9) no . 3_657 C61 F12 3.252(9) no . 3_657 C62 F12 3.386(9) no . 3_657 C63 F12 3.507(8) no . 3_657 C64 F12 3.562(7) no . 3_657 C70 F14 3.572(10) no . 3_667 C71 F14 3.570(10) no . 3_667 C74 F15 3.559(11) no . 3_667 C78 C6 3.424(9) no . 3_567 C78 C7 3.586(9) no . 3_567 C78 C42 3.461(9) no . 3_557 C79 C42 3.453(10) no . 3_557 Rh1 H28A 3.2565 no . . Rh1 H29B 3.4087 no . . Rh1 H30B 3.4948 no . . Rh1 H31A 3.4005 no . . Rh1 H32B 3.3950 no . . Rh1 H40 3.3728 no . . Rh1 H46 3.1747 no . . P1 H31A 3.1506 no . . P1 H34 2.8435 no . . P1 H38 2.9673 no . . P1 H40 2.8202 no . . P1 H44 2.9632 no . . P1 H46 2.8611 no . . P1 H50 2.8996 no . . F1 H52 2.7328 no . . F2 H52 2.8248 no . . F3 H54 2.4496 no . . F4 H54 2.4202 no . . F5 H56 2.8412 no . . F6 H56 2.7289 no . . F7 H60 3.2413 no . . F7 H62 3.1649 no . . F8 H60 2.5039 no . . F9 H62 2.5593 no . . F10 H62 3.1339 no . . F10 H64 3.2863 no . . F11 H64 2.4794 no . . F12 H62 2.5290 no . . F13 H68 3.1694 no . . F13 H70 3.3225 no . . F14 H70 2.4658 no . . F15 H68 2.5993 no . . F16 H70 2.4860 no . . F17 H72 2.5951 no . . F18 H70 3.3233 no . . F18 H72 3.1368 no . . F19 H76 2.4785 no . . F20 H76 3.2412 no . . F20 H78 3.2262 no . . F21 H78 2.5094 no . . F22 H80 2.6388 no . . F23 H78 3.4276 no . . F23 H80 2.9602 no . . F24 H78 2.4078 no . . O1 H9 3.3993 no . . O1 H21 2.4811 no . . O1 H28A 2.8405 no . . O1 H28C 3.3828 no . . O1 H40 2.6666 no . . C1 H9 2.7851 no . . C1 H11 2.8228 no . . C1 H17 2.9133 no . . C1 H29B 3.0469 no . . C1 H34 2.8300 no . . C2 H9 2.6949 no . . C2 H17 2.6887 no . . C2 H21 2.6198 no . . C2 H28A 3.3004 no . . C2 H34 3.1710 no . . C3 H5 2.6661 no . . C3 H9 2.6723 no . . C3 H11 2.6681 no . . C3 H15 2.6916 no . . C3 H17 2.8930 no . . C3 H29B 2.8146 no . . C3 H29C 3.3774 no . . C3 H34 3.3605 no . . C4 H6 3.2631 no . . C4 H8 3.2849 no . . C4 H15 2.7261 no . . C4 H17 2.7751 no . . C4 H29B 3.0798 no . . C5 H7 3.2466 no . . C5 H9 3.2542 no . . C5 H15 2.8702 no . . C5 H17 3.0998 no . . C6 H8 3.2629 no . . C7 H5 3.2463 no . . C7 H9 3.2512 no . . C8 H6 3.2595 no . . C9 H5 3.2572 no . . C9 H7 3.2534 no . . C9 H15 3.5953 no . . C9 H17 3.3260 no . . C9 H29B 2.9550 no . . C10 H5 2.7384 no . . C10 H12 3.2535 no . . C10 H14 3.2787 no . . C10 H29B 3.2900 no . . C10 H29C 3.1185 no . . C10 H30B 2.8975 no . . C11 H5 3.5863 no . . C11 H13 3.2518 no . . C11 H15 3.2649 no . . C11 H30B 2.8246 no . . C11 H34 3.2247 no . . C11 H46 2.8972 no . . C12 H14 3.2223 no . . C12 H30B 2.9279 no . . C12 H46 3.2022 no . . C12 H47 3.4198 no . . C13 H11 3.2447 no . . C13 H15 3.2553 no . . C13 H30B 3.0717 no . . C14 H12 3.2235 no . . C14 H29C 3.4698 no . . C14 H30B 3.1189 no . . C15 H5 2.8788 no . . C15 H11 3.2682 no . . C15 H13 3.2578 no . . C15 H29B 3.3067 no . . C15 H29C 2.7823 no . . C15 H30B 3.0694 no . . C16 H9 2.9929 no . . C16 H18 3.2544 no . . C16 H20 3.2643 no . . C17 H9 3.5340 no . . C17 H21 3.2512 no . . C17 H34 3.4985 no . . C17 H35 3.3653 no . . C18 H20 3.2387 no . . C18 H22A 3.1527 no . . C18 H22B 3.1522 no . . C18 H22C 2.5871 no . . C19 H17 3.2576 no . . C19 H21 3.2708 no . . C20 H18 3.2388 no . . C20 H22A 2.7645 no . . C20 H22B 2.7745 no . . C20 H22C 3.3194 no . . C21 H9 3.5853 no . . C21 H17 3.2523 no . . C22 H18 2.6873 no . . C22 H20 2.6696 no . . C23 H29A 2.8185 no . . C23 H29B 2.8302 no . . C23 H29C 3.3455 no . . C23 H32A 3.1889 no . . C23 H32B 3.2664 no . . C23 H32C 2.6648 no . . C24 H28A 2.8433 no . . C24 H28B 2.8489 no . . C24 H28C 3.3552 no . . C24 H30A 2.8601 no . . C24 H30B 2.8544 no . . C24 H30C 3.3771 no . . C25 H29A 3.1968 no . . C25 H29B 3.2402 no . . C25 H29C 2.6772 no . . C25 H31A 3.2572 no . . C25 H31B 3.2052 no . . C25 H31C 2.6692 no . . C25 H46 2.9704 no . . C26 H30A 3.1346 no . . C26 H30B 3.3239 no . . C26 H30C 2.7038 no . . C26 H32A 2.8806 no . . C26 H32B 2.8803 no . . C26 H32C 3.3738 no . . C26 H46 3.2666 no . . C27 H28A 3.2494 no . . C27 H28B 3.2105 no . . C27 H28C 2.6692 no . . C27 H31A 2.8537 no . . C27 H31B 2.8498 no . . C27 H31C 3.3596 no . . C28 H29A 3.1200 no . . C28 H29B 3.0851 no . . C28 H32C 2.7148 no . . C29 H9 3.4836 no . . C29 H15 3.2411 no . . C29 H28A 3.1328 no . . C29 H28B 3.0847 no . . C29 H30A 3.1930 no . . C29 H30B 3.1177 no . . C30 H29C 2.7635 no . . C30 H31C 2.7486 no . . C30 H46 2.7019 no . . C31 H30C 2.7768 no . . C31 H32A 3.1978 no . . C31 H32B 3.1965 no . . C31 H44 3.4648 no . . C31 H46 3.2488 no . . C32 H28C 2.7175 no . . C32 H31A 3.1933 no . . C32 H31B 3.1849 no . . C32 H40 3.3395 no . . C33 H35 3.2632 no . . C33 H37 3.2750 no . . C33 H40 3.1796 no . . C33 H50 2.9162 no . . C34 H11 3.2790 no . . C34 H17 3.2088 no . . C34 H36 3.2592 no . . C34 H38 3.2611 no . . C34 H50 3.5898 no . . C35 H17 3.2340 no . . C35 H37 3.2199 no . . C36 H34 3.2554 no . . C36 H38 3.2413 no . . C37 H35 3.2187 no . . C38 H34 3.2648 no . . C38 H36 3.2449 no . . C38 H40 3.0831 no . . C38 H50 3.2178 no . . C39 H31A 2.7492 no . . C39 H32B 2.8652 no . . C39 H38 2.6132 no . . C39 H41 3.2727 no . . C39 H43 3.2701 no . . C39 H50 3.1831 no . . C40 H32B 2.4054 no . . C40 H32C 3.5800 no . . C40 H38 2.5792 no . . C40 H42 3.2478 no . . C40 H44 3.2676 no . . C41 H32B 2.6296 no . . C41 H38 3.3968 no . . C41 H43 3.2365 no . . C42 H32B 3.2137 no . . C42 H40 3.2449 no . . C42 H44 3.2610 no . . C43 H31A 3.3632 no . . C43 H32B 3.5707 no . . C43 H41 3.2374 no . . C44 H31A 2.5756 no . . C44 H32B 3.4230 no . . C44 H38 3.4568 no . . C44 H40 3.2629 no . . C44 H42 3.2636 no . . C44 H50 3.0882 no . . C45 H11 3.3088 no . . C45 H31A 3.3364 no . . C45 H34 3.1800 no . . C45 H44 2.7009 no . . C45 H47 3.2489 no . . C45 H49 3.2681 no . . C46 H11 2.8558 no . . C46 H12 3.3221 no . . C46 H30B 3.5321 no . . C46 H30C 3.0702 no . . C46 H31A 3.4588 no . . C46 H31C 3.1423 no . . C46 H44 3.5693 no . . C46 H48 3.2449 no . . C46 H50 3.2357 no . . C47 H11 3.5582 no . . C47 H12 3.1264 no . . C47 H49 3.2471 no . . C48 H46 3.2441 no . . C48 H50 3.2363 no . . C49 H44 3.5905 no . . C49 H47 3.2443 no . . C50 H44 2.7074 no . . C50 H46 3.2372 no . . C50 H48 3.2402 no . . C51 H60 2.7498 no . . C51 H68 3.3997 no . . C51 H72 3.4896 no . . C51 H76 2.8426 no . . C52 H54 3.2910 no . . C52 H56 3.2338 no . . C52 H68 3.3895 no . . C52 H76 2.9595 no . . C54 H52 3.2800 no . . C54 H56 3.2613 no . . C56 H52 3.2351 no . . C56 H54 3.2768 no . . C56 H60 2.8805 no . . C56 H72 3.5211 no . . C57 H52 2.6134 no . . C57 H54 2.6948 no . . C58 H54 2.6673 no . . C58 H56 2.6245 no . . C59 H56 2.7243 no . . C59 H72 2.8144 no . . C59 H76 3.1923 no . . C60 H56 2.8766 no . . C60 H62 3.2867 no . . C60 H64 3.2636 no . . C60 H76 2.8392 no . . C62 H60 3.2759 no . . C62 H64 3.2854 no . . C64 H60 3.2603 no . . C64 H62 3.3013 no . . C64 H72 2.6891 no . . C65 H60 2.6178 no . . C65 H62 2.7042 no . . C66 H62 2.6634 no . . C66 H64 2.6528 no . . C67 H52 3.4306 no . . C67 H56 3.4409 no . . C67 H64 2.8948 no . . C67 H80 2.7734 no . . C68 H52 3.3887 no . . C68 H70 3.3130 no . . C68 H72 3.2807 no . . C68 H80 2.5663 no . . C69 H80 3.5960 no . . C70 H68 3.3060 no . . C70 H72 3.2942 no . . C72 H56 3.4668 no . . C72 H64 2.6919 no . . C72 H68 3.2809 no . . C72 H70 3.3031 no . . C73 H68 2.6272 no . . C73 H70 2.6598 no . . C74 H70 2.6422 no . . C74 H72 2.6425 no . . C75 H52 2.7229 no . . C75 H60 3.1776 no . . C75 H68 2.7495 no . . C76 H52 2.8883 no . . C76 H60 2.8595 no . . C76 H78 3.2967 no . . C76 H80 3.2950 no . . C78 H76 3.2912 no . . C78 H80 3.2875 no . . C80 H68 2.5823 no . . C80 H76 3.2919 no . . C80 H78 3.3010 no . . C81 H76 2.6365 no . . C81 H78 2.6701 no . . C82 H78 2.6694 no . . C82 H80 2.6296 no . . B1 H52 2.7885 no . . B1 H56 2.7706 no . . B1 H60 2.7048 no . . B1 H64 2.8675 no . . B1 H68 2.7973 no . . B1 H72 2.8186 no . . B1 H76 2.7641 no . . B1 H80 2.8543 no . . H5 H6 2.3224 no . . H5 H15 2.8251 no . . H5 H17 3.3096 no . . H6 H7 2.3200 no . . H7 H8 2.3492 no . . H8 H9 2.3381 no . . H9 H28A 2.8179 no . . H9 H29B 2.5310 no . . H11 H12 2.3169 no . . H11 H30B 3.2910 no . . H11 H34 2.3631 no . . H11 H46 2.5686 no . . H12 H13 2.3112 no . . H12 H30B 3.4561 no . . H12 H46 3.1317 no . . H12 H47 2.7742 no . . H13 H14 2.3290 no . . H14 H15 2.3224 no . . H15 H29B 2.9450 no . . H15 H29C 2.6488 no . . H17 H18 2.3164 no . . H17 H34 2.9739 no . . H17 H35 2.9871 no . . H18 H22A 3.3621 no . . H18 H22B 3.3317 no . . H18 H22C 2.3779 no . . H20 H21 2.3251 no . . H20 H22A 2.7117 no . . H20 H22B 2.7099 no . . H28A H29A 3.2576 no . . H28A H29B 2.7750 no . . H28A H32C 3.4044 no . . H28B H29A 2.7620 no . . H28B H29B 3.1343 no . . H28B H32C 3.3043 no . . H28C H32A 3.3305 no . . H28C H32B 3.3858 no . . H28C H32C 2.0286 no . . H29A H30A 3.5489 no . . H29C H30A 2.6972 no . . H29C H30B 2.5106 no . . H30A H31C 3.2582 no . . H30B H31C 3.5050 no . . H30B H46 2.6078 no . . H30C H31A 3.4575 no . . H30C H31B 3.3754 no . . H30C H31C 2.0948 no . . H30C H46 2.2681 no . . H30C H47 3.3757 no . . H31A H32A 3.2948 no . . H31A H32B 2.8767 no . . H31A H44 2.5272 no . . H31A H46 3.2973 no . . H31B H32A 2.8697 no . . H31B H32B 3.2828 no . . H31C H46 2.7464 no . . H32B H40 2.6283 no . . H32B H41 2.9782 no . . H32C H40 3.4163 no . . H34 H35 2.3400 no . . H35 H36 2.3123 no . . H36 H37 2.3086 no . . H37 H38 2.3271 no . . H38 H40 2.5862 no . . H38 H50 3.3179 no . . H40 H41 2.3189 no . . H41 H42 2.3322 no . . H42 H43 2.3141 no . . H43 H44 2.3418 no . . H44 H50 2.6583 no . . H46 H47 2.3220 no . . H47 H48 2.3331 no . . H48 H49 2.3215 no . . H49 H50 2.3340 no . . H52 H68 2.8989 no . . H52 H76 2.8675 no . . H56 H60 2.8274 no . . H56 H72 3.0291 no . . H60 H76 2.2298 no . . H64 H72 2.3230 no . . H68 H80 2.2670 no . . F1 H7 3.3921 no . 3_567 F1 H8 2.9570 no . 3_567 F1 H13 2.8575 no . 3_667 F2 H7 2.9488 no . 3_567 F2 H20 3.3928 no . 4_655 F2 H22B 3.1635 no . 4_655 F2 H48 2.7782 no . 4_555 F2 H49 3.5632 no . 4_555 F3 H13 3.1882 no . 3_667 F3 H36 3.3792 no . 4_655 F3 H37 2.9585 no . 4_655 F4 H18 3.1766 no . 4_655 F4 H35 2.6892 no . 4_655 F4 H36 2.8541 no . 4_655 F4 H43 3.1018 no . 3_657 F4 H78 3.4341 no . 1_655 F5 H18 2.9076 no . 4_655 F5 H22C 3.3075 no . 4_655 F5 H43 3.1344 no . 3_657 F5 H44 2.9612 no . 3_657 F6 H28B 3.2285 no . 1_655 F6 H28C 3.1828 no . 1_655 F6 H32A 3.5796 no . 1_655 F6 H32C 3.3139 no . 1_655 F6 H43 2.7194 no . 3_657 F7 H21 3.0729 no . 3_557 F7 H40 2.7469 no . 3_557 F7 H41 3.1777 no . 3_557 F8 H22A 3.5410 no . 4_655 F8 H22C 2.8924 no . 4_655 F8 H48 2.6904 no . 3_657 F9 H21 3.2052 no . 3_557 F9 H47 3.3039 no . 3_657 F9 H48 3.1086 no . 3_657 F10 H31A 2.7464 no . . F10 H31B 2.8286 no . . F10 H31C 2.9836 no . . F10 H32A 2.8924 no . 3_557 F10 H32B 3.2557 no . 3_557 F10 H32C 2.6901 no . 3_557 F10 H43 3.5884 no . . F10 H44 3.2681 no . . F11 H31A 3.5155 no . . F11 H31C 2.9056 no . . F12 H56 2.5794 no . 3_657 F13 H14 3.3389 no . . F13 H28B 3.1330 no . 3_567 F13 H29A 3.0080 no . 3_567 F13 H29B 3.4476 no . 3_567 F13 H29C 3.1989 no . . F13 H30A 2.9677 no . . F13 H30B 3.5429 no . . F14 H14 3.4649 no . . F14 H28B 3.1990 no . 3_567 F15 H8 3.0043 no . 3_567 F15 H9 2.9426 no . 3_567 F15 H28A 3.0077 no . 3_567 F15 H28B 3.3334 no . 3_567 F15 H70 3.5372 no . 3_667 F16 H8 3.2727 no . 1_655 F16 H9 3.4806 no . 1_655 F16 H21 3.2846 no . 1_655 F17 H21 2.9438 no . 1_655 F17 H28A 2.7594 no . 1_655 F17 H28C 2.9423 no . 1_655 F17 H62 3.5586 no . 3_657 F18 H20 3.2456 no . 1_655 F18 H21 3.1381 no . 1_655 F18 H47 2.3919 no . . F19 H12 3.3346 no . 4_555 F19 H22A 3.3568 no . 4_655 F19 H37 3.3047 no . 3_557 F19 H38 3.3804 no . 3_557 F20 H6 2.8645 no . 3_567 F20 H7 3.2449 no . 3_567 F20 H11 2.9796 no . 4_555 F20 H12 3.1303 no . 4_555 F20 H34 3.2237 no . 4_555 F21 H11 3.1436 no . 4_555 F21 H34 2.9887 no . 4_555 F21 H35 2.9828 no . 4_555 F21 H38 3.3469 no . 3_557 F22 H15 2.7462 no . 3_567 F22 H29A 2.8430 no . . F22 H29B 3.3572 no . 3_567 F22 H29C 3.4707 no . 3_567 F22 H30A 3.5654 no . . F23 H28B 3.2245 no . . F23 H29A 3.4007 no . . F23 H32A 3.4330 no . . F23 H42 2.7439 no . 3_557 F23 H43 2.8763 no . 3_557 F24 H14 3.1619 no . 3_567 F24 H15 2.5413 no . 3_567 F24 H35 3.3924 no . 4_555 F24 H36 2.9245 no . 4_555 C5 H50 3.4131 no . 2_556 C6 H49 3.1018 no . 2_556 C6 H50 3.1813 no . 2_556 C6 H78 3.4239 no . 3_567 C7 H49 3.1741 no . 2_556 C7 H52 3.1169 no . 3_567 C8 H52 3.2444 no . 3_567 C8 H68 3.3277 no . 3_567 C11 H37 3.5640 no . 2_556 C12 H37 3.3343 no . 2_556 C13 H37 3.2500 no . 2_556 C13 H70 3.5155 no . . C14 H36 2.9932 no . 2_556 C14 H37 3.3615 no . 2_556 C15 H36 3.2463 no . 2_556 C15 H37 3.5434 no . 2_556 C18 H49 3.1557 no . 2_556 C18 H54 3.5945 no . 4_454 C22 H60 3.4794 no . 4_454 C22 H76 3.5032 no . 4_454 C26 H42 3.5936 no . 3_557 C30 H80 3.3480 no . . C31 H42 3.3500 no . 3_557 C31 H64 3.3109 no . . C32 H43 3.3010 no . 3_557 C34 H6 3.2685 no . 2_546 C35 H5 3.5468 no . 2_546 C35 H6 3.2912 no . 2_546 C35 H54 3.5632 no . 4_454 C35 H78 2.9469 no . 4_554 C36 H5 2.9852 no . 2_546 C36 H54 2.8910 no . 4_454 C37 H5 2.8409 no . 2_546 C38 H5 3.2951 no . 2_546 C41 H31B 3.4097 no . 3_557 C42 H31B 2.9440 no . 3_557 C42 H32A 3.0938 no . 3_557 C43 H32A 2.7249 no . 3_557 C44 H32A 3.5350 no . 3_557 C49 H6 3.0898 no . 2_546 C49 H7 3.5425 no . 2_546 C49 H18 3.3114 no . 2_546 C50 H6 2.9424 no . 2_546 C51 H22B 3.5038 no . 4_655 C52 H7 3.3312 no . 3_567 C52 H8 3.5607 no . 3_567 C52 H22B 3.1593 no . 4_655 C53 H22B 2.9696 no . 4_655 C54 H22B 3.1275 no . 4_655 C54 H22C 3.5926 no . 4_655 C54 H36 3.1981 no . 4_655 C55 H22B 3.4552 no . 4_655 C55 H22C 3.3965 no . 4_655 C57 H7 3.5999 no . 3_567 C57 H13 3.4226 no . 3_667 C57 H22B 3.5499 no . 4_655 C58 H18 3.4500 no . 4_655 C58 H43 3.2289 no . 3_657 C59 H41 3.2244 no . 3_557 C60 H41 2.9630 no . 3_557 C61 H41 2.8397 no . 3_557 C62 H41 2.9573 no . 3_557 C63 H41 3.1643 no . 3_557 C64 H31B 3.4436 no . . C64 H31C 3.2689 no . . C64 H41 3.2508 no . 3_557 C65 H41 3.5317 no . 3_557 C65 H48 3.4885 no . 3_657 C66 H31B 3.5417 no . . C66 H31C 3.3111 no . . C66 H32C 3.5871 no . 3_557 C67 H30A 3.5048 no . . C68 H30A 3.1148 no . . C69 H30A 3.1130 no . . C70 H30A 3.4829 no . . C73 H28B 3.5393 no . 3_567 C73 H30A 3.5469 no . . C74 H21 3.4398 no . 1_655 C75 H7 3.5896 no . 3_567 C75 H42 3.3901 no . 3_557 C76 H7 3.2344 no . 3_567 C77 H6 3.4343 no . 3_567 C77 H7 3.1985 no . 3_567 C77 H42 3.5490 no . 3_557 C78 H6 3.1966 no . 3_567 C78 H7 3.5149 no . 3_567 C78 H35 3.2681 no . 4_555 C78 H42 3.1456 no . 3_557 C79 H42 2.7966 no . 3_557 C80 H30A 3.5226 no . . C80 H42 2.8872 no . 3_557 C81 H6 3.5496 no . 3_567 C81 H11 3.5784 no . 4_555 C82 H15 3.1924 no . 3_567 C82 H42 3.3126 no . 3_557 H5 C35 3.5468 no . 2_556 H5 C36 2.9852 no . 2_556 H5 C37 2.8409 no . 2_556 H5 C38 3.2951 no . 2_556 H5 H36 3.2319 no . 2_556 H5 H37 3.0141 no . 2_556 H5 H50 3.2182 no . 2_556 H6 F20 2.8645 no . 3_567 H6 C34 3.2685 no . 2_556 H6 C35 3.2912 no . 2_556 H6 C49 3.0898 no . 2_556 H6 C50 2.9424 no . 2_556 H6 C77 3.4343 no . 3_567 H6 C78 3.1966 no . 3_567 H6 C81 3.5496 no . 3_567 H6 H34 3.4982 no . 2_556 H6 H35 3.5628 no . 2_556 H6 H49 3.0591 no . 2_556 H6 H50 2.8088 no . 2_556 H6 H78 3.0491 no . 3_567 H7 F1 3.3921 no . 3_567 H7 F2 2.9488 no . 3_567 H7 F20 3.2449 no . 3_567 H7 C49 3.5425 no . 2_556 H7 C52 3.3312 no . 3_567 H7 C57 3.5999 no . 3_567 H7 C75 3.5896 no . 3_567 H7 C76 3.2344 no . 3_567 H7 C77 3.1985 no . 3_567 H7 C78 3.5149 no . 3_567 H7 H49 3.1487 no . 2_556 H7 H52 2.4650 no . 3_567 H7 H76 3.5513 no . 3_567 H8 F1 2.9570 no . 3_567 H8 F15 3.0043 no . 3_567 H8 F16 3.2727 no . 1_455 H8 C52 3.5607 no . 3_567 H8 H52 2.7352 no . 3_567 H8 H68 2.8405 no . 3_567 H9 F15 2.9426 no . 3_567 H9 F16 3.4806 no . 1_455 H11 F20 2.9796 no . 4_554 H11 F21 3.1436 no . 4_554 H11 C81 3.5784 no . 4_554 H12 F19 3.3346 no . 4_554 H12 F20 3.1303 no . 4_554 H13 F1 2.8575 no . 3_667 H13 F3 3.1882 no . 3_667 H13 C57 3.4226 no . 3_667 H13 H70 2.9848 no . . H14 F13 3.3389 no . . H14 F14 3.4649 no . . H14 F24 3.1619 no . 3_567 H14 H36 2.8753 no . 2_556 H14 H54 3.3940 no . 3_667 H15 F22 2.7462 no . 3_567 H15 F24 2.5413 no . 3_567 H15 C82 3.1924 no . 3_567 H15 H36 3.2685 no . 2_556 H18 F4 3.1766 no . 4_454 H18 F5 2.9076 no . 4_454 H18 C49 3.3114 no . 2_556 H18 C58 3.4500 no . 4_454 H18 H49 2.6000 no . 2_556 H18 H50 3.4871 no . 2_556 H20 F2 3.3928 no . 4_454 H20 F18 3.2456 no . 1_455 H20 H47 3.3973 no . 1_455 H20 H48 3.3001 no . 1_455 H21 F7 3.0729 no . 3_557 H21 F9 3.2052 no . 3_557 H21 F16 3.2846 no . 1_455 H21 F17 2.9438 no . 1_455 H21 F18 3.1381 no . 1_455 H21 C74 3.4398 no . 1_455 H22A F8 3.5410 no . 4_454 H22A F19 3.3568 no . 4_454 H22A H76 3.5130 no . 4_454 H22B F2 3.1635 no . 4_454 H22B C51 3.5038 no . 4_454 H22B C52 3.1593 no . 4_454 H22B C53 2.9696 no . 4_454 H22B C54 3.1275 no . 4_454 H22B C55 3.4552 no . 4_454 H22B C57 3.5499 no . 4_454 H22B H52 3.5809 no . 4_454 H22B H54 3.5282 no . 4_454 H22B H60 3.2831 no . 4_454 H22B H76 2.8730 no . 4_454 H22C F5 3.3075 no . 4_454 H22C F8 2.8924 no . 4_454 H22C C54 3.5926 no . 4_454 H22C C55 3.3965 no . 4_454 H22C H49 3.4254 no . 2_556 H22C H60 2.9616 no . 4_454 H28A F15 3.0077 no . 3_567 H28A F17 2.7594 no . 1_455 H28B F6 3.2285 no . 1_455 H28B F13 3.1330 no . 3_567 H28B F14 3.1990 no . 3_567 H28B F15 3.3334 no . 3_567 H28B F23 3.2245 no . . H28B C73 3.5393 no . 3_567 H28C F6 3.1828 no . 1_455 H28C F17 2.9423 no . 1_455 H29A F13 3.0080 no . 3_567 H29A F22 2.8430 no . . H29A F23 3.4007 no . . H29A H29A 3.1124 no . 3_567 H29A H29C 3.3088 no . 3_567 H29B F13 3.4476 no . 3_567 H29B F22 3.3572 no . 3_567 H29C F13 3.1989 no . . H29C F22 3.4707 no . 3_567 H29C H29A 3.3088 no . 3_567 H30A F13 2.9677 no . . H30A F22 3.5654 no . . H30A C67 3.5048 no . . H30A C68 3.1148 no . . H30A C69 3.1130 no . . H30A C70 3.4829 no . . H30A C73 3.5469 no . . H30A C80 3.5226 no . . H30A H68 3.4034 no . . H30A H80 2.5785 no . . H30B F13 3.5429 no . . H30C H64 3.2154 no . . H30C H80 3.5159 no . . H31A F10 2.7464 no . . H31A F11 3.5155 no . . H31A H32A 3.5614 no . 3_557 H31B F10 2.8286 no . . H31B C41 3.4097 no . 3_557 H31B C42 2.9440 no . 3_557 H31B C64 3.4436 no . . H31B C66 3.5417 no . . H31B H32B 3.5520 no . 3_557 H31B H41 3.3648 no . 3_557 H31B H42 2.4920 no . 3_557 H31B H64 3.1548 no . . H31C F10 2.9836 no . . H31C F11 2.9056 no . . H31C C64 3.2689 no . . H31C C66 3.3111 no . . H31C H64 2.5990 no . . H32A F6 3.5796 no . 1_455 H32A F10 2.8924 no . 3_557 H32A F23 3.4330 no . . H32A C42 3.0938 no . 3_557 H32A C43 2.7249 no . 3_557 H32A C44 3.5350 no . 3_557 H32A H31A 3.5614 no . 3_557 H32A H42 3.0816 no . 3_557 H32A H43 2.4449 no . 3_557 H32B F10 3.2557 no . 3_557 H32B H31B 3.5520 no . 3_557 H32C F6 3.3139 no . 1_455 H32C F10 2.6901 no . 3_557 H32C C66 3.5871 no . 3_557 H32C H43 3.4713 no . 3_557 H32C H62 3.2604 no . 3_557 H34 F20 3.2237 no . 4_554 H34 F21 2.9887 no . 4_554 H34 H6 3.4982 no . 2_546 H35 F4 2.6892 no . 4_454 H35 F21 2.9828 no . 4_554 H35 F24 3.3924 no . 4_554 H35 C78 3.2681 no . 4_554 H35 H6 3.5628 no . 2_546 H35 H54 3.5504 no . 4_454 H35 H78 2.3323 no . 4_554 H36 F3 3.3792 no . 4_454 H36 F4 2.8541 no . 4_454 H36 F24 2.9245 no . 4_554 H36 C14 2.9932 no . 2_546 H36 C15 3.2463 no . 2_546 H36 C54 3.1981 no . 4_454 H36 H5 3.2319 no . 2_546 H36 H14 2.8753 no . 2_546 H36 H15 3.2685 no . 2_546 H36 H54 2.3319 no . 4_454 H36 H78 3.5735 no . 4_554 H37 F3 2.9585 no . 4_454 H37 F19 3.3047 no . 3_557 H37 C11 3.5640 no . 2_546 H37 C12 3.3343 no . 2_546 H37 C13 3.2500 no . 2_546 H37 C14 3.3615 no . 2_546 H37 C15 3.5434 no . 2_546 H37 H5 3.0141 no . 2_546 H38 F19 3.3804 no . 3_557 H38 F21 3.3469 no . 3_557 H40 F7 2.7469 no . 3_557 H41 F7 3.1777 no . 3_557 H41 C59 3.2244 no . 3_557 H41 C60 2.9630 no . 3_557 H41 C61 2.8397 no . 3_557 H41 C62 2.9573 no . 3_557 H41 C63 3.1643 no . 3_557 H41 C64 3.2508 no . 3_557 H41 C65 3.5317 no . 3_557 H41 H31B 3.3648 no . 3_557 H41 H60 3.4407 no . 3_557 H41 H62 3.4390 no . 3_557 H42 F23 2.7439 no . 3_557 H42 C26 3.5936 no . 3_557 H42 C31 3.3500 no . 3_557 H42 C75 3.3901 no . 3_557 H42 C77 3.5490 no . 3_557 H42 C78 3.1456 no . 3_557 H42 C79 2.7966 no . 3_557 H42 C80 2.8872 no . 3_557 H42 C82 3.3126 no . 3_557 H42 H31B 2.4920 no . 3_557 H42 H32A 3.0816 no . 3_557 H42 H78 3.5993 no . 3_557 H42 H80 3.1823 no . 3_557 H43 F4 3.1018 no . 3_657 H43 F5 3.1344 no . 3_657 H43 F6 2.7194 no . 3_657 H43 F10 3.5884 no . . H43 F23 2.8763 no . 3_557 H43 C32 3.3010 no . 3_557 H43 C58 3.2289 no . 3_657 H43 H32A 2.4449 no . 3_557 H43 H32C 3.4713 no . 3_557 H44 F5 2.9612 no . 3_657 H44 F10 3.2681 no . . H47 F9 3.3039 no . 3_657 H47 F18 2.3919 no . . H47 H20 3.3973 no . 1_655 H48 F2 2.7782 no . 4_554 H48 F8 2.6904 no . 3_657 H48 F9 3.1086 no . 3_657 H48 C65 3.4885 no . 3_657 H48 H20 3.3001 no . 1_655 H49 F2 3.5632 no . 4_554 H49 C6 3.1018 no . 2_546 H49 C7 3.1741 no . 2_546 H49 C18 3.1557 no . 2_546 H49 H6 3.0591 no . 2_546 H49 H7 3.1487 no . 2_546 H49 H18 2.6000 no . 2_546 H49 H22C 3.4254 no . 2_546 H50 C5 3.4131 no . 2_546 H50 C6 3.1813 no . 2_546 H50 H5 3.2182 no . 2_546 H50 H6 2.8088 no . 2_546 H50 H18 3.4871 no . 2_546 H52 C7 3.1169 no . 3_567 H52 C8 3.2444 no . 3_567 H52 H7 2.4650 no . 3_567 H52 H8 2.7352 no . 3_567 H52 H22B 3.5809 no . 4_655 H54 C18 3.5945 no . 4_655 H54 C35 3.5632 no . 4_655 H54 C36 2.8910 no . 4_655 H54 H14 3.3940 no . 3_667 H54 H22B 3.5282 no . 4_655 H54 H35 3.5504 no . 4_655 H54 H36 2.3319 no . 4_655 H56 F12 2.5794 no . 3_657 H60 C22 3.4794 no . 4_655 H60 H22B 3.2831 no . 4_655 H60 H22C 2.9616 no . 4_655 H60 H41 3.4407 no . 3_557 H62 F17 3.5586 no . 3_657 H62 H32C 3.2604 no . 3_557 H62 H41 3.4390 no . 3_557 H62 H72 3.5119 no . 3_657 H64 C31 3.3109 no . . H64 H30C 3.2154 no . . H64 H31B 3.1548 no . . H64 H31C 2.5990 no . . H68 C8 3.3277 no . 3_567 H68 H8 2.8405 no . 3_567 H68 H30A 3.4034 no . . H70 F15 3.5372 no . 3_667 H70 C13 3.5155 no . . H70 H13 2.9848 no . . H72 H62 3.5119 no . 3_657 H76 C22 3.5032 no . 4_655 H76 H7 3.5513 no . 3_567 H76 H22A 3.5130 no . 4_655 H76 H22B 2.8730 no . 4_655 H78 F4 3.4341 no . 1_455 H78 C6 3.4239 no . 3_567 H78 C35 2.9469 no . 4_555 H78 H6 3.0491 no . 3_567 H78 H35 2.3323 no . 4_555 H78 H36 3.5735 no . 4_555 H78 H42 3.5993 no . 3_557 H80 C30 3.3480 no . . H80 H30A 2.5785 no . . H80 H30C 3.5159 no . . H80 H42 3.1823 no . 3_557 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 957818'