#------------------------------------------------------------------------------ #$Date: 2019-10-19 04:02:35 +0300 (Sat, 19 Oct 2019) $ #$Revision: 219435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701392.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7701392 loop_ _publ_author_name 'Tan, Nicholas Sheng Long' 'Nealon, Gareth' 'Lynam, Jason Martin' 'Sobolev, Alexandre N.' 'Rowles, Matthew Ryan' 'Ogden, Mark Ian' 'Massi, Massimiliano' 'Lowe, Andrew B.' _publ_section_title ; A (2-(Naphthalen-2-yl)phenyl)rhodium(I) Complex formed by a Proposed Intramolecular 1,4-Ortho-to-Ortho’ Rh Metal-atom Migration and its Efficacy as an Initiator in the Controlled Stereospecific Polymerisation of Phenylacetylene ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT02953B _journal_year 2019 _chemical_formula_moiety 'C41 H31 F3 P Rh, C H2 Cl2' _chemical_formula_sum 'C42 H33 Cl2 F3 P Rh' _chemical_formula_weight 799.46 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-03-12 deposited with the CCDC. 2019-10-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.153(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.7509(1) _cell_length_b 21.0929(2) _cell_length_c 13.9381(1) _cell_measurement_reflns_used 26188 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.619 _cell_measurement_theta_min 2.376 _cell_volume 3434.80(5) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'X-Seed v. 4.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2015/1 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0009 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.952 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0050639 _diffrn_orient_matrix_UB_12 0.0333009 _diffrn_orient_matrix_UB_13 0.0060283 _diffrn_orient_matrix_UB_21 -0.0587825 _diffrn_orient_matrix_UB_22 0.0018415 _diffrn_orient_matrix_UB_23 0.0071099 _diffrn_orient_matrix_UB_31 0.0142871 _diffrn_orient_matrix_UB_32 -0.0042495 _diffrn_orient_matrix_UB_33 0.0503401 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_unetI/netI 0.0377 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.952 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 71355 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.952 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.353 _diffrn_reflns_theta_min 2.398 _exptl_absorpt_coefficient_mu 0.747 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.93824 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.546 _exptl_crystal_description needle _exptl_crystal_F_000 1624 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.115 _exptl_crystal_size_min 0.099 _refine_diff_density_max 1.018 _refine_diff_density_min -1.106 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 442 _refine_ls_number_reflns 11686 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.000 _refine_ls_R_factor_all 0.0553 _refine_ls_R_factor_gt 0.0397 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+4.4300P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0916 _refine_ls_wR_factor_ref 0.1010 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9483 _reflns_number_total 11686 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt02953b2.cif _cod_data_source_block mxm379nt _cod_database_code 7701392 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.859 _shelx_estimated_absorpt_t_max 0.930 _shelx_res_file ; TITL mxm379nt in P2(1)/n, C41 H31 F3 P Rh, C H2 Cl2 mxm379nt.res created by SHELXL-2018/3 at 10:51:28 on 11-Oct-2018 CELL 0.71073 11.7509 21.0929 13.9381 90.000 96.153 90.000 ZERR 4.00 0.0001 0.0002 0.0001 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H F P CL RH UNIT 168 132 12 4 8 4 ACTA TEMP -174 SIZE 0.210 0.115 0.099 ! yellow needle OMIT 0 2 0 OMIT 1 1 0 OMIT -1 0 1 OMIT -1 1 1 CONF REM Instructions for potential hydrogen bonds EQIV $1 x+1/2, -y+1/2, z-1/2 HTAB C25 F14_$1 EQIV $2 x+1, y, z HTAB C33 F14_$2 BOND $H L.S. 10 WGHT 0.044300 4.430000 FVAR 0.15510 RH1 6 0.653737 0.312810 0.416297 11.00000 0.01395 0.01707 = 0.01485 0.00007 0.00145 0.00018 P1 4 0.560779 0.256243 0.290920 11.00000 0.01449 0.01835 = 0.01607 -0.00112 0.00104 0.00174 C1 1 0.599945 0.249285 0.512694 11.00000 0.01627 0.01868 = 0.01765 -0.00134 0.00090 -0.00120 C2 1 0.490183 0.256911 0.544892 11.00000 0.01773 0.01822 = 0.01806 -0.00077 0.00137 -0.00084 C3 1 0.450477 0.214943 0.612169 11.00000 0.02441 0.02521 = 0.02207 0.00150 0.00548 -0.00286 AFIX 43 H3 2 0.377268 0.221331 0.633597 11.00000 -1.20000 AFIX 0 C4 1 0.517767 0.164079 0.647590 11.00000 0.03181 0.02439 = 0.02338 0.00641 0.00420 -0.00230 AFIX 43 H4 2 0.490868 0.135895 0.693305 11.00000 -1.20000 AFIX 0 C5 1 0.624480 0.154780 0.615691 11.00000 0.02811 0.02101 = 0.02464 0.00422 -0.00117 0.00160 AFIX 43 H5 2 0.670246 0.119715 0.638751 11.00000 -1.20000 AFIX 0 C6 1 0.664414 0.196746 0.550026 11.00000 0.01925 0.02084 = 0.02195 0.00094 -0.00114 0.00027 AFIX 43 H6 2 0.737930 0.189753 0.529535 11.00000 -1.20000 AFIX 0 C11 1 0.423793 0.216549 0.299987 11.00000 0.01711 0.02232 = 0.01792 -0.00546 0.00213 0.00005 C12 1 0.420756 0.165860 0.365102 11.00000 0.01947 0.02359 = 0.02439 -0.00375 0.00110 -0.00117 AFIX 43 H12 2 0.488787 0.153372 0.403445 11.00000 -1.20000 AFIX 0 C13 1 0.318884 0.133827 0.373841 11.00000 0.02532 0.02349 = 0.02734 -0.00435 0.00479 -0.00414 AFIX 43 H13 2 0.316116 0.099556 0.417753 11.00000 -1.20000 AFIX 0 F14 3 0.122608 0.121103 0.324341 11.00000 0.02166 0.04200 = 0.03746 -0.01334 0.00815 -0.01261 C14 1 0.221978 0.153346 0.316787 11.00000 0.01751 0.03328 = 0.02518 -0.01214 0.00580 -0.00639 C15 1 0.220373 0.203206 0.253336 11.00000 0.01767 0.04124 = 0.02089 -0.00713 -0.00051 0.00066 AFIX 43 H15 2 0.151592 0.215807 0.216167 11.00000 -1.20000 AFIX 0 C16 1 0.323039 0.234624 0.245401 11.00000 0.01912 0.03335 = 0.01865 -0.00205 0.00063 0.00117 AFIX 43 H16 2 0.324325 0.269152 0.201767 11.00000 -1.20000 AFIX 0 C21 1 0.529803 0.304925 0.182518 11.00000 0.01656 0.02231 = 0.01718 -0.00027 0.00135 -0.00007 C22 1 0.479264 0.364215 0.193872 11.00000 0.02770 0.02534 = 0.02032 -0.00212 -0.00039 0.00627 AFIX 43 H22 2 0.462318 0.376992 0.256137 11.00000 -1.20000 AFIX 0 C23 1 0.453383 0.404750 0.115969 11.00000 0.03046 0.02412 = 0.02583 0.00044 -0.00011 0.00720 AFIX 43 H23 2 0.418920 0.444858 0.124120 11.00000 -1.20000 AFIX 0 F24 3 0.454298 0.424019 -0.049894 11.00000 0.05901 0.03613 = 0.02629 0.01213 0.00324 0.01301 C24 1 0.479237 0.385004 0.026393 11.00000 0.03020 0.02968 = 0.02188 0.00730 0.00013 0.00325 C25 1 0.529063 0.326963 0.011695 11.00000 0.03183 0.02861 = 0.01869 0.00269 0.00605 0.00165 AFIX 43 H25 2 0.545565 0.314549 -0.050855 11.00000 -1.20000 AFIX 0 C26 1 0.554447 0.287210 0.090477 11.00000 0.02131 0.02309 = 0.02123 -0.00031 0.00410 0.00083 AFIX 43 H26 2 0.589182 0.247269 0.081596 11.00000 -1.20000 AFIX 0 C31 1 0.646378 0.190813 0.250757 11.00000 0.01874 0.01724 = 0.01885 0.00039 0.00320 0.00108 C32 1 0.763684 0.189219 0.281003 11.00000 0.01965 0.02185 = 0.02315 -0.00255 0.00183 0.00132 AFIX 43 H32 2 0.796295 0.220748 0.324221 11.00000 -1.20000 AFIX 0 C33 1 0.833582 0.142085 0.248744 11.00000 0.02023 0.02410 = 0.03059 0.00112 0.00393 0.00498 AFIX 43 H33 2 0.913446 0.141357 0.268727 11.00000 -1.20000 AFIX 0 F34 3 0.850909 0.050809 0.155508 11.00000 0.03217 0.02442 = 0.04117 -0.00538 0.01178 0.01007 C34 1 0.783551 0.096684 0.187161 11.00000 0.02586 0.02016 = 0.02492 -0.00032 0.00869 0.00744 C35 1 0.667683 0.095585 0.156474 11.00000 0.03094 0.01944 = 0.02479 -0.00383 0.00403 0.00176 AFIX 43 H35 2 0.635823 0.063162 0.114544 11.00000 -1.20000 AFIX 0 C36 1 0.599133 0.142990 0.188426 11.00000 0.02013 0.02259 = 0.02215 -0.00174 0.00003 0.00049 AFIX 43 H36 2 0.519372 0.143150 0.167968 11.00000 -1.20000 AFIX 0 C40 1 0.414124 0.307621 0.501513 11.00000 0.01602 0.02065 = 0.01717 -0.00213 0.00380 0.00047 C41 1 0.456226 0.365813 0.476824 11.00000 0.01560 0.02063 = 0.01830 -0.00140 0.00292 0.00032 AFIX 43 H41 2 0.534607 0.375361 0.494874 11.00000 -1.20000 AFIX 0 C42 1 0.385792 0.411768 0.425264 11.00000 0.01736 0.02057 = 0.01735 -0.00198 0.00305 0.00205 C43 1 0.429642 0.470411 0.396042 11.00000 0.02130 0.02150 = 0.02253 0.00013 0.00532 0.00175 AFIX 43 H43 2 0.507703 0.480634 0.414274 11.00000 -1.20000 AFIX 0 C44 1 0.361191 0.512705 0.341816 11.00000 0.03071 0.02257 = 0.02446 0.00178 0.00672 0.00283 AFIX 43 H44 2 0.392218 0.551707 0.322586 11.00000 -1.20000 AFIX 0 C45 1 0.244571 0.498421 0.314453 11.00000 0.03093 0.02827 = 0.02316 0.00074 -0.00136 0.00932 AFIX 43 H45 2 0.197649 0.527627 0.276372 11.00000 -1.20000 AFIX 0 C46 1 0.199379 0.442575 0.342814 11.00000 0.02138 0.02838 = 0.02512 -0.00405 -0.00239 0.00418 AFIX 43 H46 2 0.120752 0.433665 0.324750 11.00000 -1.20000 AFIX 0 C47 1 0.267790 0.397637 0.398776 11.00000 0.01744 0.02262 = 0.02020 -0.00333 0.00150 0.00274 C48 1 0.225151 0.338614 0.427448 11.00000 0.01483 0.02471 = 0.02779 -0.00523 0.00279 -0.00151 AFIX 43 H48 2 0.146385 0.328948 0.411815 11.00000 -1.20000 AFIX 0 C49 1 0.295003 0.295213 0.477189 11.00000 0.01839 0.02012 = 0.02671 -0.00345 0.00576 -0.00217 AFIX 43 H49 2 0.263770 0.256137 0.495892 11.00000 -1.20000 AFIX 0 C51 1 0.771670 0.366574 0.517061 11.00000 0.01714 0.02271 = 0.01993 -0.00017 -0.00033 -0.00386 AFIX 43 H51 2 0.732766 0.364820 0.573338 11.00000 -1.20000 AFIX 0 C52 1 0.829956 0.317021 0.476669 11.00000 0.01738 0.02277 = 0.02481 0.00229 0.00031 -0.00121 AFIX 43 H52 2 0.837093 0.274575 0.499306 11.00000 -1.20000 AFIX 0 C53 1 0.880160 0.345013 0.388291 11.00000 0.01629 0.02635 = 0.02782 0.00019 0.00476 0.00031 AFIX 13 H53 2 0.943886 0.321003 0.362842 11.00000 -1.20000 AFIX 0 C54 1 0.906007 0.413876 0.422778 11.00000 0.01995 0.02865 = 0.02874 0.00132 0.00306 -0.00492 AFIX 23 H54A 2 0.924924 0.442340 0.370283 11.00000 -1.20000 H54B 2 0.965862 0.416354 0.478324 11.00000 -1.20000 AFIX 0 C55 1 0.783545 0.424535 0.451549 11.00000 0.02169 0.02169 = 0.02206 -0.00008 0.00364 -0.00233 AFIX 13 H55 2 0.766654 0.467029 0.478513 11.00000 -1.20000 AFIX 0 C56 1 0.712471 0.404657 0.357007 11.00000 0.01997 0.02321 = 0.01937 0.00426 0.00401 0.00021 AFIX 43 H56 2 0.641805 0.422477 0.330380 11.00000 -1.20000 AFIX 0 C57 1 0.771401 0.355980 0.318589 11.00000 0.01992 0.02409 = 0.02041 0.00047 0.00544 -0.00297 AFIX 43 H57 2 0.749180 0.333594 0.260447 11.00000 -1.20000 AFIX 0 C10 1 0.841554 0.529305 0.091248 11.00000 0.04935 0.03372 = 0.04515 0.00166 0.00443 0.00618 AFIX 23 H10A 2 0.814706 0.566029 0.126900 11.00000 -1.20000 H10B 2 0.845179 0.542344 0.023410 11.00000 -1.20000 AFIX 0 CL11 5 0.744820 0.466344 0.095157 11.00000 0.04065 0.05536 = 0.09476 -0.00007 0.00524 -0.00225 CL12 5 0.979588 0.506502 0.143181 11.00000 0.04627 0.03492 = 0.11671 -0.00253 -0.01019 -0.00101 HKLF 4 REM mxm379nt in P2(1)/n, C41 H31 F3 P Rh, C H2 Cl2 REM wR2 = 0.1010, GooF = S = 1.000, Restrained GooF = 1.000 for all data REM R1 = 0.0397 for 9483 Fo > 4sig(Fo) and 0.0553 for all 11686 data REM 442 parameters refined using 0 restraints END WGHT 0.0431 3.6432 REM Highest difference peak 1.018, deepest hole -1.106, 1-sigma level 0.113 Q1 1 0.9581 0.5094 0.0641 11.00000 0.05 1.02 Q2 1 0.7579 0.4849 0.0404 11.00000 0.05 0.91 Q3 1 0.7753 0.4739 0.1554 11.00000 0.05 0.78 Q4 1 0.8401 0.5645 0.0811 11.00000 0.05 0.72 Q5 1 0.5377 0.1849 0.2447 11.00000 0.05 0.66 Q6 1 0.6230 0.3449 0.3934 11.00000 0.05 0.59 Q7 1 0.9245 0.5189 0.0222 11.00000 0.05 0.55 Q8 1 0.2356 0.1713 0.2626 11.00000 0.05 0.54 Q9 1 0.6811 0.3523 0.4535 11.00000 0.05 0.53 Q10 1 0.2804 0.2113 0.2489 11.00000 0.05 0.52 Q11 1 0.7467 0.3149 0.4187 11.00000 0.05 0.52 Q12 1 0.5193 0.3582 0.0237 11.00000 0.05 0.52 Q13 1 0.2853 0.1377 0.3208 11.00000 0.05 0.51 Q14 1 0.2386 0.4161 0.3585 11.00000 0.05 0.49 Q15 1 0.7602 0.4138 0.4039 11.00000 0.05 0.48 Q16 1 0.7182 0.3132 0.4787 11.00000 0.05 0.48 Q17 1 0.5591 0.3138 0.4152 11.00000 0.05 0.48 Q18 1 0.8106 0.1061 0.2350 11.00000 0.05 0.47 Q19 1 0.5385 0.2996 0.1311 11.00000 0.05 0.47 Q20 1 0.6385 0.1169 0.1772 11.00000 0.05 0.47 ; _shelx_res_checksum 36321 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Rh1 Rh 0.65374(2) 0.31281(2) 0.41630(2) 0.01530(5) Uani 1 1 d . . P1 P 0.56078(4) 0.25624(2) 0.29092(4) 0.01635(10) Uani 1 1 d . . C1 C 0.59995(17) 0.24929(10) 0.51269(14) 0.0176(4) Uani 1 1 d . . C2 C 0.49018(17) 0.25691(10) 0.54489(14) 0.0180(4) Uani 1 1 d . . C3 C 0.4505(2) 0.21494(11) 0.61217(16) 0.0237(4) Uani 1 1 d . . H3 H 0.377268 0.221331 0.633597 0.028 Uiso 1 1 calc R U C4 C 0.5178(2) 0.16408(11) 0.64759(17) 0.0264(4) Uani 1 1 d . . H4 H 0.490868 0.135895 0.693305 0.032 Uiso 1 1 calc R U C5 C 0.6245(2) 0.15478(11) 0.61569(16) 0.0249(4) Uani 1 1 d . . H5 H 0.670246 0.119715 0.638751 0.030 Uiso 1 1 calc R U C6 C 0.66441(19) 0.19675(10) 0.55003(16) 0.0209(4) Uani 1 1 d . . H6 H 0.737930 0.189753 0.529535 0.025 Uiso 1 1 calc R U C11 C 0.42379(17) 0.21655(10) 0.29999(14) 0.0191(4) Uani 1 1 d . . C12 C 0.42076(19) 0.16586(11) 0.36510(16) 0.0226(4) Uani 1 1 d . . H12 H 0.488787 0.153372 0.403445 0.027 Uiso 1 1 calc R U C13 C 0.3189(2) 0.13383(11) 0.37384(17) 0.0252(4) Uani 1 1 d . . H13 H 0.316116 0.099556 0.417753 0.030 Uiso 1 1 calc R U F14 F 0.12261(12) 0.12110(8) 0.32434(11) 0.0333(3) Uani 1 1 d . . C14 C 0.22198(19) 0.15335(12) 0.31679(16) 0.0251(4) Uani 1 1 d . . C15 C 0.22037(19) 0.20321(12) 0.25334(16) 0.0268(5) Uani 1 1 d . . H15 H 0.151592 0.215807 0.216167 0.032 Uiso 1 1 calc R U C16 C 0.32304(18) 0.23462(12) 0.24540(16) 0.0238(4) Uani 1 1 d . . H16 H 0.324325 0.269152 0.201767 0.029 Uiso 1 1 calc R U C21 C 0.52980(17) 0.30492(10) 0.18252(15) 0.0187(4) Uani 1 1 d . . C22 C 0.4793(2) 0.36421(11) 0.19387(16) 0.0247(4) Uani 1 1 d . . H22 H 0.462318 0.376992 0.256137 0.030 Uiso 1 1 calc R U C23 C 0.4534(2) 0.40475(11) 0.11597(17) 0.0270(5) Uani 1 1 d . . H23 H 0.418920 0.444858 0.124120 0.032 Uiso 1 1 calc R U F24 F 0.45430(16) 0.42402(8) -0.04989(11) 0.0406(4) Uani 1 1 d . . C24 C 0.4792(2) 0.38500(12) 0.02639(16) 0.0274(5) Uani 1 1 d . . C25 C 0.5291(2) 0.32696(11) 0.01170(16) 0.0261(4) Uani 1 1 d . . H25 H 0.545565 0.314549 -0.050855 0.031 Uiso 1 1 calc R U C26 C 0.55445(19) 0.28721(11) 0.09048(15) 0.0217(4) Uani 1 1 d . . H26 H 0.589182 0.247269 0.081596 0.026 Uiso 1 1 calc R U C31 C 0.64638(18) 0.19081(9) 0.25076(15) 0.0182(4) Uani 1 1 d . . C32 C 0.76368(18) 0.18922(10) 0.28100(16) 0.0216(4) Uani 1 1 d . . H32 H 0.796295 0.220748 0.324221 0.026 Uiso 1 1 calc R U C33 C 0.83358(19) 0.14209(11) 0.24874(17) 0.0249(4) Uani 1 1 d . . H33 H 0.913446 0.141357 0.268727 0.030 Uiso 1 1 calc R U F34 F 0.85091(13) 0.05081(7) 0.15551(11) 0.0320(3) Uani 1 1 d . . C34 C 0.7836(2) 0.09668(10) 0.18716(16) 0.0232(4) Uani 1 1 d . . C35 C 0.6677(2) 0.09558(11) 0.15647(16) 0.0250(4) Uani 1 1 d . . H35 H 0.635823 0.063162 0.114544 0.030 Uiso 1 1 calc R U C36 C 0.59913(19) 0.14299(10) 0.18843(15) 0.0218(4) Uani 1 1 d . . H36 H 0.519372 0.143150 0.167968 0.026 Uiso 1 1 calc R U C40 C 0.41412(17) 0.30762(10) 0.50151(14) 0.0178(4) Uani 1 1 d . . C41 C 0.45623(17) 0.36581(10) 0.47682(14) 0.0181(4) Uani 1 1 d . . H41 H 0.534607 0.375361 0.494874 0.022 Uiso 1 1 calc R U C42 C 0.38579(17) 0.41177(10) 0.42526(14) 0.0183(4) Uani 1 1 d . . C43 C 0.42964(19) 0.47041(10) 0.39604(15) 0.0216(4) Uani 1 1 d . . H43 H 0.507703 0.480634 0.414274 0.026 Uiso 1 1 calc R U C44 C 0.3612(2) 0.51270(11) 0.34182(16) 0.0256(4) Uani 1 1 d . . H44 H 0.392218 0.551707 0.322586 0.031 Uiso 1 1 calc R U C45 C 0.2446(2) 0.49842(12) 0.31445(17) 0.0278(5) Uani 1 1 d . . H45 H 0.197649 0.527627 0.276372 0.033 Uiso 1 1 calc R U C46 C 0.1994(2) 0.44258(11) 0.34281(16) 0.0253(4) Uani 1 1 d . . H46 H 0.120752 0.433665 0.324750 0.030 Uiso 1 1 calc R U C47 C 0.26779(18) 0.39764(10) 0.39878(15) 0.0201(4) Uani 1 1 d . . C48 C 0.22515(18) 0.33861(11) 0.42745(16) 0.0224(4) Uani 1 1 d . . H48 H 0.146385 0.328948 0.411815 0.027 Uiso 1 1 calc R U C49 C 0.29500(18) 0.29521(10) 0.47719(16) 0.0215(4) Uani 1 1 d . . H49 H 0.263770 0.256137 0.495892 0.026 Uiso 1 1 calc R U C51 C 0.77167(18) 0.36657(10) 0.51706(15) 0.0201(4) Uani 1 1 d . . H51 H 0.732766 0.364820 0.573338 0.024 Uiso 1 1 calc R U C52 C 0.82996(18) 0.31702(10) 0.47667(16) 0.0218(4) Uani 1 1 d . . H52 H 0.837093 0.274575 0.499306 0.026 Uiso 1 1 calc R U C53 C 0.88016(18) 0.34501(11) 0.38829(16) 0.0233(4) Uani 1 1 d . . H53 H 0.943886 0.321003 0.362842 0.028 Uiso 1 1 calc R U C54 C 0.90601(19) 0.41388(11) 0.42278(17) 0.0257(4) Uani 1 1 d . . H54A H 0.924924 0.442340 0.370283 0.031 Uiso 1 1 calc R U H54B H 0.965862 0.416354 0.478324 0.031 Uiso 1 1 calc R U C55 C 0.78355(19) 0.42454(10) 0.45155(15) 0.0217(4) Uani 1 1 d . . H55 H 0.766654 0.467029 0.478513 0.026 Uiso 1 1 calc R U C56 C 0.71247(18) 0.40466(10) 0.35701(15) 0.0207(4) Uani 1 1 d . . H56 H 0.641805 0.422477 0.330380 0.025 Uiso 1 1 calc R U C57 C 0.77140(18) 0.35598(10) 0.31859(15) 0.0212(4) Uani 1 1 d . . H57 H 0.749180 0.333594 0.260447 0.025 Uiso 1 1 calc R U C10 C 0.8416(3) 0.52931(14) 0.0912(2) 0.0428(7) Uani 1 1 d . . H10A H 0.814706 0.566029 0.126900 0.051 Uiso 1 1 calc R U H10B H 0.845179 0.542344 0.023410 0.051 Uiso 1 1 calc R U Cl11 Cl 0.74482(8) 0.46634(5) 0.09516(8) 0.0637(2) Uani 1 1 d . . Cl12 Cl 0.97959(8) 0.50650(4) 0.14318(9) 0.0673(3) Uani 1 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01395(7) 0.01707(7) 0.01485(7) 0.00007(5) 0.00145(5) 0.00018(5) P1 0.0145(2) 0.0183(2) 0.0161(2) -0.00112(18) 0.00104(17) 0.00174(18) C1 0.0163(9) 0.0187(9) 0.0177(9) -0.0013(7) 0.0009(7) -0.0012(7) C2 0.0177(9) 0.0182(9) 0.0181(9) -0.0008(7) 0.0014(7) -0.0008(7) C3 0.0244(10) 0.0252(10) 0.0221(10) 0.0015(8) 0.0055(8) -0.0029(8) C4 0.0318(12) 0.0244(10) 0.0234(10) 0.0064(8) 0.0042(9) -0.0023(9) C5 0.0281(11) 0.0210(10) 0.0246(10) 0.0042(8) -0.0012(9) 0.0016(8) C6 0.0193(9) 0.0208(9) 0.0220(9) 0.0009(7) -0.0011(7) 0.0003(7) C11 0.0171(9) 0.0223(9) 0.0179(9) -0.0055(7) 0.0021(7) 0.0000(7) C12 0.0195(9) 0.0236(10) 0.0244(10) -0.0038(8) 0.0011(8) -0.0012(8) C13 0.0253(11) 0.0235(10) 0.0273(11) -0.0044(8) 0.0048(9) -0.0041(8) F14 0.0217(7) 0.0420(8) 0.0375(8) -0.0133(7) 0.0081(6) -0.0126(6) C14 0.0175(9) 0.0333(12) 0.0252(10) -0.0121(9) 0.0058(8) -0.0064(8) C15 0.0177(10) 0.0412(13) 0.0209(10) -0.0071(9) -0.0005(8) 0.0007(9) C16 0.0191(10) 0.0334(11) 0.0186(9) -0.0021(8) 0.0006(7) 0.0012(8) C21 0.0166(9) 0.0223(9) 0.0172(9) -0.0003(7) 0.0013(7) -0.0001(7) C22 0.0277(11) 0.0253(10) 0.0203(10) -0.0021(8) -0.0004(8) 0.0063(9) C23 0.0305(12) 0.0241(10) 0.0258(11) 0.0004(8) -0.0001(9) 0.0072(9) F24 0.0590(11) 0.0361(8) 0.0263(7) 0.0121(6) 0.0032(7) 0.0130(8) C24 0.0302(12) 0.0297(11) 0.0219(10) 0.0073(9) 0.0001(9) 0.0032(9) C25 0.0318(12) 0.0286(11) 0.0187(10) 0.0027(8) 0.0061(8) 0.0017(9) C26 0.0213(10) 0.0231(10) 0.0212(9) -0.0003(8) 0.0041(8) 0.0008(8) C31 0.0187(9) 0.0172(9) 0.0189(9) 0.0004(7) 0.0032(7) 0.0011(7) C32 0.0197(9) 0.0219(9) 0.0231(10) -0.0026(8) 0.0018(8) 0.0013(8) C33 0.0202(10) 0.0241(10) 0.0306(11) 0.0011(9) 0.0039(8) 0.0050(8) F34 0.0322(7) 0.0244(7) 0.0412(8) -0.0054(6) 0.0118(6) 0.0101(6) C34 0.0259(10) 0.0202(9) 0.0249(10) -0.0003(8) 0.0087(8) 0.0074(8) C35 0.0309(11) 0.0194(10) 0.0248(10) -0.0038(8) 0.0040(9) 0.0018(8) C36 0.0201(9) 0.0226(10) 0.0221(10) -0.0017(8) 0.0000(8) 0.0005(8) C40 0.0160(8) 0.0206(9) 0.0172(8) -0.0021(7) 0.0038(7) 0.0005(7) C41 0.0156(8) 0.0206(9) 0.0183(9) -0.0014(7) 0.0029(7) 0.0003(7) C42 0.0174(9) 0.0206(9) 0.0174(9) -0.0020(7) 0.0030(7) 0.0021(7) C43 0.0213(10) 0.0215(10) 0.0225(10) 0.0001(8) 0.0053(8) 0.0017(8) C44 0.0307(11) 0.0226(10) 0.0245(10) 0.0018(8) 0.0067(9) 0.0028(9) C45 0.0309(12) 0.0283(11) 0.0232(10) 0.0007(9) -0.0014(9) 0.0093(9) C46 0.0214(10) 0.0284(11) 0.0251(10) -0.0040(9) -0.0024(8) 0.0042(8) C47 0.0174(9) 0.0226(10) 0.0202(9) -0.0033(7) 0.0015(7) 0.0027(7) C48 0.0148(9) 0.0247(10) 0.0278(10) -0.0052(8) 0.0028(8) -0.0015(8) C49 0.0184(9) 0.0201(9) 0.0267(10) -0.0035(8) 0.0058(8) -0.0022(7) C51 0.0171(9) 0.0227(9) 0.0199(9) -0.0002(7) -0.0003(7) -0.0039(7) C52 0.0174(9) 0.0228(10) 0.0248(10) 0.0023(8) 0.0003(8) -0.0012(8) C53 0.0163(9) 0.0264(10) 0.0278(11) 0.0002(8) 0.0048(8) 0.0003(8) C54 0.0200(10) 0.0286(11) 0.0287(11) 0.0013(9) 0.0031(8) -0.0049(8) C55 0.0217(10) 0.0217(10) 0.0221(10) -0.0001(8) 0.0036(8) -0.0023(8) C56 0.0200(9) 0.0232(10) 0.0194(9) 0.0043(7) 0.0040(7) 0.0002(8) C57 0.0199(9) 0.0241(10) 0.0204(9) 0.0005(8) 0.0054(7) -0.0030(8) C10 0.0494(17) 0.0337(14) 0.0451(16) 0.0017(12) 0.0044(13) 0.0062(12) Cl11 0.0407(4) 0.0554(5) 0.0948(7) -0.0001(5) 0.0052(4) -0.0023(4) Cl12 0.0463(5) 0.0349(4) 0.1167(9) -0.0025(5) -0.0102(5) -0.0010(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 Rh1 C52 97.03(8) C1 Rh1 C51 97.89(8) C52 Rh1 C51 37.70(8) C1 Rh1 C57 157.20(8) C52 Rh1 C57 65.76(8) C51 Rh1 C57 77.81(8) C1 Rh1 C56 159.49(8) C52 Rh1 C56 77.72(8) C51 Rh1 C56 65.74(8) C57 Rh1 C56 35.84(8) C1 Rh1 P1 90.24(6) C52 Rh1 P1 132.78(6) C51 Rh1 P1 168.06(6) C57 Rh1 P1 91.31(6) C56 Rh1 P1 107.98(6) C31 P1 C11 101.09(9) C31 P1 C21 103.75(9) C11 P1 C21 102.41(10) C31 P1 Rh1 113.13(7) C11 P1 Rh1 122.39(7) C21 P1 Rh1 111.92(7) C6 C1 C2 116.28(18) C6 C1 Rh1 124.45(15) C2 C1 Rh1 119.26(15) C3 C2 C1 121.17(19) C3 C2 C40 119.90(19) C1 C2 C40 118.81(18) C4 C3 C2 120.4(2) C4 C3 H3 119.8 C2 C3 H3 119.8 C5 C4 C3 119.6(2) C5 C4 H4 120.2 C3 C4 H4 120.2 C4 C5 C6 120.1(2) C4 C5 H5 120.0 C6 C5 H5 120.0 C5 C6 C1 122.5(2) C5 C6 H6 118.7 C1 C6 H6 118.7 C16 C11 C12 118.9(2) C16 C11 P1 122.70(17) C12 C11 P1 118.42(16) C13 C12 C11 120.5(2) C13 C12 H12 119.7 C11 C12 H12 119.7 C14 C13 C12 118.0(2) C14 C13 H13 121.0 C12 C13 H13 121.0 F14 C14 C15 118.6(2) F14 C14 C13 117.8(2) C15 C14 C13 123.6(2) C14 C15 C16 117.6(2) C14 C15 H15 121.2 C16 C15 H15 121.2 C11 C16 C15 121.4(2) C11 C16 H16 119.3 C15 C16 H16 119.3 C26 C21 C22 118.36(19) C26 C21 P1 124.46(16) C22 C21 P1 117.18(16) C23 C22 C21 121.4(2) C23 C22 H22 119.3 C21 C22 H22 119.3 C24 C23 C22 118.0(2) C24 C23 H23 121.0 C22 C23 H23 121.0 F24 C24 C23 118.5(2) F24 C24 C25 118.8(2) C23 C24 C25 122.6(2) C24 C25 C26 118.4(2) C24 C25 H25 120.8 C26 C25 H25 120.8 C25 C26 C21 121.1(2) C25 C26 H26 119.4 C21 C26 H26 119.4 C32 C31 C36 118.71(19) C32 C31 P1 118.84(16) C36 C31 P1 122.43(16) C33 C32 C31 121.0(2) C33 C32 H32 119.5 C31 C32 H32 119.5 C34 C33 C32 118.1(2) C34 C33 H33 121.0 C32 C33 H33 121.0 F34 C34 C33 118.4(2) F34 C34 C35 118.5(2) C33 C34 C35 123.1(2) C34 C35 C36 118.4(2) C34 C35 H35 120.8 C36 C35 H35 120.8 C35 C36 C31 120.7(2) C35 C36 H36 119.6 C31 C36 H36 119.6 C41 C40 C49 118.16(19) C41 C40 C2 121.82(18) C49 C40 C2 119.85(18) C40 C41 C42 121.90(19) C40 C41 H41 119.1 C42 C41 H41 119.1 C43 C42 C41 122.12(19) C43 C42 C47 118.76(19) C41 C42 C47 119.08(19) C44 C43 C42 121.1(2) C44 C43 H43 119.5 C42 C43 H43 119.5 C43 C44 C45 120.2(2) C43 C44 H44 119.9 C45 C44 H44 119.9 C46 C45 C44 120.0(2) C46 C45 H45 120.0 C44 C45 H45 120.0 C45 C46 C47 121.3(2) C45 C46 H46 119.4 C47 C46 H46 119.4 C48 C47 C46 123.0(2) C48 C47 C42 118.29(19) C46 C47 C42 118.6(2) C49 C48 C47 121.4(2) C49 C48 H48 119.3 C47 C48 H48 119.3 C48 C49 C40 121.1(2) C48 C49 H49 119.4 C40 C49 H49 119.4 C52 C51 C55 105.94(18) C52 C51 Rh1 69.98(12) C55 C51 Rh1 97.04(13) C52 C51 H51 127.0 C55 C51 H51 127.0 Rh1 C51 H51 100.5 C51 C52 C53 106.34(18) C51 C52 Rh1 72.33(12) C53 C52 Rh1 97.94(13) C51 C52 H52 126.8 C53 C52 H52 126.8 Rh1 C52 H52 97.9 C57 C53 C52 101.50(16) C57 C53 C54 100.19(18) C52 C53 C54 100.98(18) C57 C53 H53 117.1 C52 C53 H53 117.1 C54 C53 H53 117.1 C53 C54 C55 93.42(16) C53 C54 H54A 113.0 C55 C54 H54A 113.0 C53 C54 H54B 113.0 C55 C54 H54B 113.0 H54A C54 H54B 110.4 C56 C55 C51 102.45(17) C56 C55 C54 99.92(17) C51 C55 C54 100.58(17) C56 C55 H55 117.0 C51 C55 H55 117.0 C54 C55 H55 117.0 C57 C56 C55 106.63(18) C57 C56 Rh1 71.77(12) C55 C56 Rh1 94.58(12) C57 C56 H56 126.7 C55 C56 H56 126.7 Rh1 C56 H56 101.2 C56 C57 C53 106.54(19) C56 C57 Rh1 72.39(12) C53 C57 Rh1 94.60(13) C56 C57 H57 126.7 C53 C57 H57 126.7 Rh1 C57 H57 100.7 Cl11 C10 Cl12 110.50(17) Cl11 C10 H10A 109.5 Cl12 C10 H10A 109.5 Cl11 C10 H10B 109.5 Cl12 C10 H10B 109.5 H10A C10 H10B 108.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Rh1 C1 2.045(2) Rh1 C52 2.152(2) Rh1 C51 2.182(2) Rh1 C57 2.236(2) Rh1 C56 2.244(2) Rh1 P1 2.2938(5) P1 C31 1.830(2) P1 C11 1.831(2) P1 C21 1.831(2) C1 C6 1.410(3) C1 C2 1.419(3) C2 C3 1.405(3) C2 C40 1.481(3) C3 C4 1.392(3) C3 H3 0.9500 C4 C5 1.389(3) C4 H4 0.9500 C5 C6 1.391(3) C5 H5 0.9500 C6 H6 0.9500 C11 C16 1.390(3) C11 C12 1.405(3) C12 C13 1.391(3) C12 H12 0.9500 C13 C14 1.380(3) C13 H13 0.9500 F14 C14 1.365(3) C14 C15 1.373(4) C15 C16 1.391(3) C15 H15 0.9500 C16 H16 0.9500 C21 C26 1.396(3) C21 C22 1.401(3) C22 C23 1.390(3) C22 H22 0.9500 C23 C24 1.381(3) C23 H23 0.9500 F24 C24 1.352(3) C24 C25 1.382(3) C25 C26 1.388(3) C25 H25 0.9500 C26 H26 0.9500 C31 C32 1.398(3) C31 C36 1.406(3) C32 C33 1.394(3) C32 H32 0.9500 C33 C34 1.375(3) C33 H33 0.9500 F34 C34 1.354(2) C34 C35 1.383(3) C35 C36 1.387(3) C35 H35 0.9500 C36 H36 0.9500 C40 C41 1.381(3) C40 C49 1.429(3) C41 C42 1.419(3) C41 H41 0.9500 C42 C43 1.417(3) C42 C47 1.428(3) C43 C44 1.373(3) C43 H43 0.9500 C44 C45 1.415(3) C44 H44 0.9500 C45 C46 1.368(3) C45 H45 0.9500 C46 C47 1.421(3) C46 H46 0.9500 C47 C48 1.415(3) C48 C49 1.368(3) C48 H48 0.9500 C49 H49 0.9500 C51 C52 1.400(3) C51 C55 1.541(3) C51 H51 0.9500 C52 C53 1.539(3) C52 H52 0.9500 C53 C57 1.538(3) C53 C54 1.550(3) C53 H53 1.0000 C54 C55 1.551(3) C54 H54A 0.9900 C54 H54B 0.9900 C55 C56 1.541(3) C55 H55 1.0000 C56 C57 1.378(3) C56 H56 0.9500 C57 H57 0.9500 C10 Cl11 1.753(3) C10 Cl12 1.770(3) C10 H10A 0.9900 C10 H10B 0.9900 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C25 H25 F14 0.95 2.45 3.137(3) 128.7 4_665 yes C33 H33 F14 0.95 2.53 3.475(3) 171.2 1_655 yes 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 C6 C1 C2 C3 1.6(3) Rh1 C1 C2 C3 -179.04(16) C6 C1 C2 C40 -174.40(18) Rh1 C1 C2 C40 5.0(2) C1 C2 C3 C4 -1.1(3) C40 C2 C3 C4 174.9(2) C2 C3 C4 C5 -0.3(4) C3 C4 C5 C6 1.1(4) C4 C5 C6 C1 -0.5(3) C2 C1 C6 C5 -0.8(3) Rh1 C1 C6 C5 179.87(17) C31 P1 C11 C16 -118.90(18) C21 P1 C11 C16 -12.0(2) Rh1 P1 C11 C16 114.34(17) C31 P1 C11 C12 61.27(18) C21 P1 C11 C12 168.20(16) Rh1 P1 C11 C12 -65.48(18) C16 C11 C12 C13 0.8(3) P1 C11 C12 C13 -179.37(17) C11 C12 C13 C14 0.1(3) C12 C13 C14 F14 178.89(19) C12 C13 C14 C15 -1.2(3) F14 C14 C15 C16 -178.77(19) C13 C14 C15 C16 1.3(3) C12 C11 C16 C15 -0.7(3) P1 C11 C16 C15 179.49(17) C14 C15 C16 C11 -0.3(3) C31 P1 C21 C26 8.5(2) C11 P1 C21 C26 -96.41(19) Rh1 P1 C21 C26 130.75(17) C31 P1 C21 C22 -170.69(17) C11 P1 C21 C22 84.44(18) Rh1 P1 C21 C22 -48.40(18) C26 C21 C22 C23 0.3(3) P1 C21 C22 C23 179.48(19) C21 C22 C23 C24 -0.2(4) C22 C23 C24 F24 179.9(2) C22 C23 C24 C25 0.2(4) F24 C24 C25 C26 180.0(2) C23 C24 C25 C26 -0.3(4) C24 C25 C26 C21 0.4(4) C22 C21 C26 C25 -0.4(3) P1 C21 C26 C25 -179.55(18) C11 P1 C31 C32 -147.03(17) C21 P1 C31 C32 107.10(18) Rh1 P1 C31 C32 -14.40(19) C11 P1 C31 C36 34.8(2) C21 P1 C31 C36 -71.11(19) Rh1 P1 C31 C36 167.40(15) C36 C31 C32 C33 1.4(3) P1 C31 C32 C33 -176.92(17) C31 C32 C33 C34 -0.8(3) C32 C33 C34 F34 180.0(2) C32 C33 C34 C35 -0.3(3) F34 C34 C35 C36 -179.5(2) C33 C34 C35 C36 0.8(4) C34 C35 C36 C31 -0.2(3) C32 C31 C36 C35 -0.8(3) P1 C31 C36 C35 177.37(17) C3 C2 C40 C41 146.9(2) C1 C2 C40 C41 -37.1(3) C3 C2 C40 C49 -38.0(3) C1 C2 C40 C49 138.0(2) C49 C40 C41 C42 -2.5(3) C2 C40 C41 C42 172.60(19) C40 C41 C42 C43 -177.15(19) C40 C41 C42 C47 0.5(3) C41 C42 C43 C44 176.5(2) C47 C42 C43 C44 -1.1(3) C42 C43 C44 C45 0.3(3) C43 C44 C45 C46 0.6(3) C44 C45 C46 C47 -0.8(3) C45 C46 C47 C48 -178.3(2) C45 C46 C47 C42 0.0(3) C43 C42 C47 C48 179.32(19) C41 C42 C47 C48 1.6(3) C43 C42 C47 C46 1.0(3) C41 C42 C47 C46 -176.75(19) C46 C47 C48 C49 176.7(2) C42 C47 C48 C49 -1.6(3) C47 C48 C49 C40 -0.5(3) C41 C40 C49 C48 2.6(3) C2 C40 C49 C48 -172.7(2) C55 C51 C52 C53 1.5(2) Rh1 C51 C52 C53 93.31(15) C55 C51 C52 Rh1 -91.81(14) C51 C52 C53 C57 -69.9(2) Rh1 C52 C53 C57 3.95(17) C51 C52 C53 C54 33.0(2) Rh1 C52 C53 C54 106.86(15) C57 C53 C54 C55 52.34(18) C52 C53 C54 C55 -51.62(19) C52 C51 C55 C56 67.3(2) Rh1 C51 C55 C56 -3.84(16) C52 C51 C55 C54 -35.5(2) Rh1 C51 C55 C54 -106.59(14) C53 C54 C55 C56 -52.33(19) C53 C54 C55 C51 52.46(18) C51 C55 C56 C57 -68.6(2) C54 C55 C56 C57 34.7(2) C51 C55 C56 Rh1 3.71(16) C54 C55 C56 Rh1 106.98(14) C55 C56 C57 C53 -0.2(2) Rh1 C56 C57 C53 -89.63(14) C55 C56 C57 Rh1 89.39(14) C52 C53 C57 C56 69.2(2) C54 C53 C57 C56 -34.3(2) C52 C53 C57 Rh1 -3.78(16) C54 C53 C57 Rh1 -107.32(14)