#------------------------------------------------------------------------------ #$Date: 2021-11-26 01:53:58 +0200 (Fri, 26 Nov 2021) $ #$Revision: 270881 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708931.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_7708931 loop_ _publ_author_name 'Kajiwara, Yuu' 'Miyata, Seiya' 'Nakai, Hidetaka' _publ_section_title ; Unusual motion of n-methoxypropyl moiety observed in the photochromic crystals of an organorhodium dithionite complex with n-methoxypropyltetramethylcyclopentadienyl ligands ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03347F _journal_year 2021 _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' _chemical_formula_moiety 'C28 H46 O6 Rh2 S2' _chemical_formula_sum 'C28 H46 O6 Rh2 S2' _chemical_formula_weight 748.60 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2021-10-02 deposited with the CCDC. 2021-11-25 downloaded from the CCDC. ; _cell_angle_alpha 90.0000 _cell_angle_beta 93.251(3) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 15.0709(6) _cell_length_b 19.4318(9) _cell_length_c 10.6012(3) _cell_measurement_reflns_used 8686 _cell_measurement_temperature 296 _cell_measurement_theta_max 30.90 _cell_measurement_theta_min 3.84 _cell_volume 3099.6(2) _computing_cell_refinement 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_molecular_graphics 'CrystalStructure 4.2.2' _computing_publication_material 'CrystalStructure 4.2.2 (Rigaku, 2016)' _computing_structure_refinement 'SHELXL Version 2014/7 (Sheldrick, 2008)' _computing_structure_solution 'SHELXT Version 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296 _diffrn_detector_area_resol_mean 5.811 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.912 _diffrn_measurement_device_type 'Rigaku XtaLAB P200' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0296 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.912 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 18268 _diffrn_reflns_point_group_measured_fraction_full 0.919 _diffrn_reflns_point_group_measured_fraction_max 0.792 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.293 _diffrn_reflns_theta_min 2.633 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.235 _exptl_absorpt_correction_T_max 0.884 _exptl_absorpt_correction_T_min 0.854 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red-orange _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1536.00 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.81 _refine_diff_density_min -0.45 _refine_ls_abs_structure_details ; Flack x determined using 2693 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.01(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 371 _refine_ls_number_reflns 8023 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_gt 0.0356 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0530P)^2^+3.2794P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0923 _refine_ls_wR_factor_ref 0.0963 _reflns_Friedel_coverage 0.735 _reflns_Friedel_fraction_full 0.840 _reflns_Friedel_fraction_max 0.672 _reflns_number_gt 7087 _reflns_number_total 8023 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d1dt03347f2.cif _cod_data_source_block sample2 _cod_database_code 7708931 _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL sample2 CELL 0.71075 15.07090 19.43180 10.60120 90.00000 93.25100 90.00000 ZERR 4 0.00060 0.00090 0.00030 0.00000 0.00300 0.00000 LATT -7 SYMM +X, -Y, .50+Z SFAC C H RH S O UNIT 112 184 8 8 24 L.S. 30 FMAP 2 PLAN 5 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 23.0 ACTA SIZE 0.200 0.150 0.100 WGHT 0.053000 3.279400 FVAR 0.21796 RH1 3 0.437995 0.143148 0.558851 11.00000 0.03250 0.04175 = 0.03463 -0.00077 0.00355 0.00330 RH2 3 0.512384 0.231170 0.408889 11.00000 0.03009 0.05048 = 0.03561 0.00445 -0.00350 -0.00265 S1 4 0.308261 0.150840 0.437157 11.00000 0.04053 0.08533 = 0.07488 -0.01301 -0.01541 0.00115 S2 4 0.383519 0.236434 0.286097 11.00000 0.04427 0.09001 = 0.05928 0.01552 -0.02221 -0.00541 O1 5 0.288488 0.095162 0.357866 10.86000 0.06343 0.08738 = 0.09843 -0.00910 -0.01161 -0.02665 O2 5 0.237015 0.184023 0.494029 10.85000 0.04601 0.12407 = 0.13385 -0.03328 -0.01043 0.01892 O3 5 0.388134 0.202355 0.166935 11.00000 0.08325 0.12215 = 0.06126 0.00593 -0.02783 -0.01904 O4 5 0.335290 0.298522 0.292701 10.77000 0.06836 0.11233 = 0.08560 0.01561 -0.03183 0.01790 O5 5 0.322564 0.162363 0.298063 10.14000 0.02741 0.08052 = 0.03716 -0.00719 -0.01572 0.01293 O6 5 0.300098 0.220361 0.361519 10.38000 0.04538 0.08626 = 0.09623 0.02180 -0.02298 -0.00732 O7 5 0.756652 -0.032396 0.610211 11.00000 0.09472 0.18205 = 0.14850 0.03126 0.04670 0.05959 O8 5 0.496335 0.547514 0.333156 11.00000 0.08523 0.07605 = 0.13985 -0.01641 -0.00813 -0.00419 C1 1 0.533281 0.081232 0.686748 11.00000 0.04270 0.04492 = 0.04913 0.01137 0.00725 0.00689 C2 1 0.466906 0.036626 0.633155 11.00000 0.07689 0.03855 = 0.04843 0.00645 0.00706 -0.00355 C3 1 0.383995 0.057115 0.671341 11.00000 0.06065 0.07566 = 0.07280 0.02535 0.00436 -0.00987 C4 1 0.398747 0.115758 0.751424 11.00000 0.07491 0.09459 = 0.05315 0.03095 0.02902 0.03600 C5 1 0.490366 0.130496 0.762296 11.00000 0.09772 0.04208 = 0.04022 0.00057 -0.01199 0.00827 C6 1 0.630198 0.073484 0.674854 11.00000 0.04304 0.09288 = 0.10065 0.04582 0.01125 0.01446 AFIX 23 H6A 2 0.658938 0.117364 0.692628 11.00000 -1.20000 H6B 2 0.641058 0.061013 0.588483 11.00000 -1.20000 AFIX 0 C7 1 0.481891 -0.026227 0.554546 11.00000 0.15653 0.04259 = 0.08110 -0.00855 0.00997 -0.00875 AFIX 137 H7A 2 0.426702 -0.040192 0.512557 11.00000 -1.20000 H7B 2 0.504451 -0.062819 0.608099 11.00000 -1.20000 H7C 2 0.524094 -0.015821 0.492767 11.00000 -1.20000 AFIX 0 C8 1 0.299100 0.021441 0.647531 11.00000 0.07012 0.17711 = 0.16079 0.08896 -0.01230 -0.05427 AFIX 137 H8A 2 0.299010 -0.020140 0.696423 11.00000 -1.20000 H8B 2 0.291155 0.010380 0.559358 11.00000 -1.20000 H8C 2 0.251485 0.050699 0.671205 11.00000 -1.20000 AFIX 0 C9 1 0.328091 0.152468 0.823518 11.00000 0.17991 0.19070 = 0.09558 0.04974 0.07589 0.13146 AFIX 137 H9A 2 0.347671 0.198354 0.843912 11.00000 -1.20000 H9B 2 0.318444 0.127780 0.899974 11.00000 -1.20000 H9C 2 0.273618 0.154412 0.772116 11.00000 -1.20000 AFIX 0 C10 1 0.532570 0.182139 0.845805 11.00000 0.22054 0.06659 = 0.05897 -0.00178 -0.04250 -0.01040 AFIX 137 H10A 2 0.500717 0.224790 0.836556 11.00000 -1.20000 H10B 2 0.592921 0.188844 0.823987 11.00000 -1.20000 H10C 2 0.531823 0.166741 0.931783 11.00000 -1.20000 AFIX 0 C11 1 0.671827 0.018848 0.764329 11.00000 0.05507 0.11068 = 0.09446 0.04868 0.01372 0.02896 AFIX 23 H11A 2 0.675135 0.036301 0.850191 11.00000 -1.20000 H11B 2 0.634860 -0.022047 0.761791 11.00000 -1.20000 AFIX 0 C12 1 0.764213 0.000583 0.725802 11.00000 0.05770 0.17166 = 0.14341 0.07624 0.01825 0.04926 AFIX 23 H12A 2 0.799645 0.041988 0.719541 11.00000 -1.20000 H12B 2 0.793312 -0.029349 0.788614 11.00000 -1.20000 AFIX 0 C13 1 0.835305 -0.047709 0.560754 11.00000 0.11123 0.40712 = 0.16188 0.11254 0.07536 0.11973 AFIX 137 H13A 2 0.867070 -0.080277 0.614345 11.00000 -1.20000 H13B 2 0.869982 -0.006514 0.554834 11.00000 -1.20000 H13C 2 0.824542 -0.067178 0.478073 11.00000 -1.20000 AFIX 0 C14 1 0.577800 0.333856 0.398942 11.00000 0.03535 0.05563 = 0.07001 -0.01254 0.00011 -0.00410 C15 1 0.580186 0.301010 0.276558 11.00000 0.04082 0.06008 = 0.05301 0.00597 -0.00430 -0.00947 C16 1 0.632736 0.238888 0.292774 11.00000 0.04653 0.05134 = 0.05193 0.00242 0.01480 -0.00843 C17 1 0.664795 0.236248 0.420814 11.00000 0.03493 0.05857 = 0.05257 0.01086 0.00545 -0.00110 C18 1 0.632401 0.293464 0.486526 11.00000 0.03295 0.08342 = 0.05071 0.00150 -0.00205 -0.01449 C19 1 0.537637 0.401653 0.420394 11.00000 0.03583 0.05942 = 0.13272 -0.01918 0.00455 -0.00177 AFIX 23 H19A 2 0.522316 0.405094 0.507812 11.00000 -1.20000 H19B 2 0.483344 0.406133 0.367371 11.00000 -1.20000 AFIX 0 C20 1 0.541723 0.326469 0.154141 11.00000 0.07168 0.08816 = 0.06747 0.03371 -0.00780 -0.01557 AFIX 137 H20A 2 0.508336 0.367656 0.167425 11.00000 -1.20000 H20B 2 0.503178 0.292012 0.116130 11.00000 -1.20000 H20C 2 0.588645 0.336294 0.099265 11.00000 -1.20000 AFIX 0 C21 1 0.657541 0.192997 0.188066 11.00000 0.08900 0.07340 = 0.08459 -0.01106 0.03776 -0.00709 AFIX 137 H21A 2 0.687379 0.152989 0.222548 11.00000 -1.20000 H21B 2 0.696370 0.217211 0.134687 11.00000 -1.20000 H21C 2 0.604878 0.179185 0.139410 11.00000 -1.20000 AFIX 0 C22 1 0.733005 0.186098 0.472865 11.00000 0.04098 0.08996 = 0.09937 0.03837 0.00432 -0.00250 AFIX 137 H22A 2 0.788492 0.194410 0.435316 11.00000 -1.20000 H22B 2 0.713495 0.140036 0.453833 11.00000 -1.20000 H22C 2 0.740715 0.191729 0.562785 11.00000 -1.20000 AFIX 0 C23 1 0.656781 0.311961 0.619354 11.00000 0.04560 0.15708 = 0.07272 -0.03184 -0.01367 -0.02109 AFIX 137 H23A 2 0.716969 0.328320 0.626035 11.00000 -1.20000 H23B 2 0.651485 0.272146 0.672009 11.00000 -1.20000 H23C 2 0.617710 0.347420 0.646216 11.00000 -1.20000 AFIX 0 C24 1 0.602226 0.461054 0.390182 11.00000 0.04838 0.07652 = 0.19286 -0.04231 0.01348 -0.00740 AFIX 23 H24A 2 0.657892 0.454470 0.439211 11.00000 -1.20000 H24B 2 0.614662 0.458831 0.301497 11.00000 -1.20000 AFIX 0 C25 1 0.566570 0.530560 0.418027 11.00000 0.06889 0.06276 = 0.16164 -0.03312 -0.00171 -0.01976 AFIX 23 H25A 2 0.546436 0.531270 0.503316 11.00000 -1.20000 H25B 2 0.613444 0.564484 0.412907 11.00000 -1.20000 AFIX 0 C26 1 0.465680 0.612056 0.352877 11.00000 0.14916 0.06858 = 0.11549 -0.00319 -0.02015 -0.01188 AFIX 137 H26A 2 0.514355 0.643971 0.354490 11.00000 -1.20000 H26B 2 0.437990 0.613643 0.432175 11.00000 -1.20000 H26C 2 0.423005 0.624220 0.285918 11.00000 -1.20000 AFIX 0 C27 1 0.499490 0.126470 0.393630 11.00000 0.05168 0.05340 = 0.03846 -0.00880 0.00536 -0.00529 AFIX 23 H27A 2 0.554655 0.100738 0.402195 11.00000 -1.20000 H27B 2 0.460969 0.110543 0.323215 11.00000 -1.20000 AFIX 0 C28 1 0.436778 0.248215 0.559670 11.00000 0.04185 0.04261 = 0.05713 0.00328 0.00411 0.00782 AFIX 23 H28A 2 0.467695 0.269534 0.632301 11.00000 -1.20000 H28B 2 0.379285 0.269142 0.539480 11.00000 -1.20000 AFIX 0 HKLF 4 REM sample2 REM R1 = 0.0356 for 7087 Fo > 4sig(Fo) and 0.0438 for all 8023 data REM 371 parameters refined using 2 restraints END WGHT 0.0511 3.5931 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.806, deepest hole -0.447, 1-sigma level 0.082 Q1 1 0.4917 0.2032 0.3735 11.00000 0.05 0.81 Q2 1 0.4641 0.1705 0.5991 11.00000 0.05 0.78 Q3 1 0.4548 0.1134 0.5963 11.00000 0.05 0.75 Q4 1 0.4969 0.2401 0.3392 11.00000 0.05 0.65 Q5 1 0.4527 0.1422 0.6347 11.00000 0.05 0.65 ; _shelx_res_checksum 1553 _shelx_hkl_file ; 0 0 2 1020.55 27.02 0 0 -2 1110.25 29.38 0 0 3 -0.19 0.67 0 0 -3 0.74 0.66 0 0 -3 0.98 0.76 0 0 4 691.83 18.84 0 0 -4 620.98 17.09 0 0 -4 674.40 17.83 0 0 -4 678.46 17.58 0 0 5 -0.47 1.05 0 0 5 0.04 1.40 0 0 -5 0.51 0.56 0 0 -5 -0.16 1.25 0 0 -5 0.45 0.96 0 0 6 1226.36 33.03 0 0 6 1212.12 33.38 0 0 -6 1216.53 28.79 0 0 -6 1223.56 29.31 0 0 7 0.84 1.57 0 0 7 -2.55 2.35 0 0 -7 -1.03 1.64 0 0 -7 -1.82 2.01 0 0 8 1148.44 31.73 0 0 8 1162.11 32.33 0 0 -8 1166.25 32.31 0 0 -8 1152.40 31.74 0 0 9 -1.01 3.18 0 0 9 1.59 1.70 0 0 -9 -1.92 2.24 0 0 10 11.44 2.26 0 0 10 12.78 3.91 0 0 -10 17.92 2.77 0 0 11 -7.86 4.70 0 0 -11 1.24 2.48 0 0 12 121.39 7.47 0 0 -12 124.85 6.24 0 0 13 -1.89 2.56 0 0 13 -8.22 5.98 0 0 14 125.90 8.65 0 0 14 115.45 5.79 0 -2 2 2383.67 61.77 0 -2 2 2311.43 61.90 0 2 -2 2382.86 62.71 0 -2 -2 2388.03 62.86 0 2 3 141.36 4.50 0 -2 3 136.78 4.18 0 -2 3 150.77 4.08 0 -2 3 136.40 4.40 0 -2 3 138.30 4.06 0 2 -3 171.03 5.17 0 -2 -3 171.18 5.27 0 2 4 111.77 3.92 0 -2 4 114.33 3.49 0 -2 4 111.54 3.32 0 -2 4 108.69 3.88 0 2 -4 108.60 3.75 0 -2 -4 107.77 3.80 0 2 5 563.29 15.79 0 -2 5 561.58 15.82 0 -2 5 554.67 15.31 0 2 -5 568.48 15.93 0 -2 -5 560.03 15.88 0 2 6 449.56 13.01 0 -2 6 447.08 12.54 0 -2 6 434.45 13.11 0 -2 -6 434.07 12.38 0 2 -6 414.16 12.45 0 -2 -6 415.64 12.57 0 -2 7 394.06 11.24 0 -2 7 395.45 11.91 0 2 7 357.53 12.03 0 2 7 391.35 11.80 0 2 -7 397.49 11.17 0 -2 -7 377.04 10.89 0 -2 -7 386.66 11.35 0 -2 8 489.96 14.75 0 -2 8 500.25 14.02 0 2 8 450.49 15.01 0 2 8 489.88 14.54 0 -2 -8 466.72 12.21 0 2 -8 486.49 12.06 0 -2 -8 469.96 11.64 0 2 9 195.97 8.15 0 2 9 209.18 7.24 0 -2 9 202.18 7.64 0 -2 9 187.38 6.61 0 -2 -9 197.09 5.56 0 -2 -9 204.55 6.34 0 2 -9 208.36 6.10 0 2 10 72.77 5.76 0 2 10 78.26 4.18 0 -2 10 65.08 3.51 0 -2 10 74.36 4.96 0 -2 -10 82.18 4.68 0 2 -10 82.30 4.54 0 2 11 62.47 6.01 0 -2 11 64.59 5.41 0 -2 11 62.79 3.62 0 -2 -11 74.48 4.63 0 2 -11 69.55 4.47 0 -2 12 40.02 5.31 0 2 12 44.98 6.21 0 -2 12 41.13 3.22 0 2 -12 39.96 3.88 0 -2 13 32.04 3.15 0 -2 13 39.25 5.81 0 2 13 45.76 6.90 0 2 -13 34.89 4.06 0 -2 14 34.82 6.46 0 -2 14 34.31 3.33 0 2 14 30.96 7.41 0 4 0 322.79 8.88 0 -4 0 321.56 8.88 0 -4 1 819.39 21.20 0 -4 1 811.42 21.32 0 4 -1 854.38 22.72 0 4 2 835.22 22.51 0 4 -2 886.05 22.84 0 4 -2 862.83 22.83 0 -4 -2 838.65 22.63 0 4 3 1689.02 45.89 0 -4 3 1748.59 45.65 0 -4 -3 1710.21 46.22 0 4 -3 1746.22 45.73 0 4 -3 1728.57 45.90 0 -4 4 728.26 17.67 0 4 4 752.81 18.03 0 -4 4 731.60 17.33 0 4 4 526.04 16.84 0 -4 4 674.84 16.99 0 -4 4 743.54 17.34 0 4 4 594.03 17.82 0 -4 -4 791.21 21.33 0 4 -4 754.50 21.01 0 4 5 512.05 14.84 0 -4 5 520.10 14.22 0 -4 5 521.78 14.62 0 -4 5 518.89 13.95 0 -4 5 503.40 14.05 0 -4 -5 521.60 14.96 0 4 -5 515.10 14.69 0 4 6 255.31 8.49 0 -4 6 267.69 7.82 0 -4 6 268.84 7.53 0 -4 6 256.29 7.49 0 -4 6 257.35 8.31 0 -4 -6 251.51 8.17 0 4 -6 253.32 7.98 0 -4 7 354.15 10.11 0 4 7 351.75 11.12 0 -4 7 354.17 10.99 0 -4 7 356.00 10.36 0 4 -7 339.16 10.37 0 -4 -7 325.41 10.40 0 -4 8 302.37 9.21 0 4 8 318.31 10.32 0 -4 8 320.68 10.29 0 -4 8 325.45 9.56 0 4 -8 318.90 10.04 0 -4 -8 296.93 9.92 0 4 9 31.96 3.26 0 -4 9 24.97 2.11 0 -4 9 31.77 2.38 0 -4 9 31.30 3.35 0 -4 -9 34.59 2.94 0 4 -9 33.83 3.02 0 -4 -9 32.64 3.26 0 -4 10 374.94 12.22 0 4 10 355.68 13.04 0 4 10 355.96 12.04 0 -4 10 372.37 11.24 0 4 -10 388.85 9.43 0 -4 -10 384.14 9.21 0 4 11 5.86 5.44 0 -4 11 6.82 2.03 0 -4 11 4.02 3.66 0 4 -11 8.72 2.77 0 -4 -11 12.78 2.65 0 -4 12 20.49 4.42 0 -4 12 23.83 2.53 0 4 12 23.61 6.25 0 4 -12 30.38 3.63 0 -4 13 19.66 2.55 0 4 13 27.74 6.99 0 -4 13 25.49 5.14 0 4 -13 22.32 3.53 0 -4 14 -3.84 5.10 0 6 0 45.97 1.91 0 6 0 43.24 1.96 0 -6 0 44.85 1.87 0 -6 1 901.74 23.90 0 6 1 885.20 24.27 0 6 -1 915.19 24.14 0 -6 -1 877.72 24.32 0 -6 2 1474.01 38.16 0 6 2 1336.40 38.80 0 6 2 1449.76 38.64 0 -6 2 1468.79 38.41 0 6 3 1013.91 27.55 0 6 -3 1050.12 26.44 0 6 -3 1041.73 26.51 0 6 4 527.19 15.18 0 -6 -4 553.98 15.90 0 6 -4 548.67 15.35 0 6 -4 555.99 15.16 0 6 5 632.96 15.66 0 -6 5 602.58 14.98 0 6 5 611.83 15.60 0 -6 5 618.44 14.78 0 -6 -5 602.19 17.51 0 6 -5 610.68 17.04 0 -6 6 35.22 2.17 0 6 6 36.93 2.78 0 -6 6 25.01 1.17 0 -6 6 32.51 1.72 0 -6 6 33.35 1.73 0 6 6 27.71 3.34 0 6 -6 31.59 2.21 0 -6 -6 38.67 2.53 0 -6 7 36.54 2.56 0 6 7 34.71 3.16 0 6 7 29.72 3.94 0 -6 7 37.76 1.90 0 -6 7 40.74 2.07 0 -6 7 28.62 1.43 0 -6 -7 32.27 2.72 0 6 -7 35.37 2.49 0 -6 8 136.22 3.29 0 -6 8 145.50 4.67 0 6 8 139.79 5.20 0 -6 8 145.29 3.72 0 -6 -8 137.18 5.76 0 6 -8 141.65 5.56 0 -6 9 272.24 8.50 0 6 9 258.19 9.71 0 -6 9 286.20 9.45 0 6 -9 278.91 9.51 0 -6 -9 283.12 9.70 0 -6 10 200.81 7.77 0 -6 10 198.80 6.68 0 6 10 191.66 7.99 0 6 -10 218.40 8.02 0 -6 -10 206.43 7.99 0 -6 11 97.69 4.21 0 -6 11 99.67 5.50 0 -6 -11 98.45 4.98 0 6 -11 113.32 5.02 0 -6 12 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58.02 2.92 0 14 8 58.04 6.88 0 -14 8 59.22 3.58 0 14 -8 65.25 3.49 0 -14 -8 74.08 4.79 0 14 9 38.56 6.91 0 -14 9 41.25 2.50 0 -14 9 47.04 3.26 0 14 -9 46.54 3.22 0 -14 -9 43.53 4.11 0 -14 10 31.16 2.25 0 14 10 34.53 7.46 0 -14 10 37.81 2.82 0 -14 -10 35.22 4.07 0 14 -10 35.19 3.22 0 -14 11 16.31 2.38 0 14 11 21.03 7.73 0 14 -11 10.41 2.75 0 -14 -11 13.04 3.43 0 -14 -12 16.70 3.84 0 14 -12 14.69 3.14 0 16 0 57.07 3.40 0 -16 0 55.46 3.28 0 -16 1 193.37 6.77 0 16 1 198.66 7.30 0 -16 -1 189.76 7.06 0 16 -1 193.34 6.93 0 -16 2 57.48 3.04 0 16 2 56.32 3.70 0 16 2 59.37 4.32 0 -16 -2 54.23 3.80 0 16 3 273.90 9.99 0 -16 3 297.39 8.81 0 16 3 282.38 10.02 0 -16 -3 302.36 10.41 0 -16 4 20.75 1.62 0 16 4 18.03 4.65 0 -16 -4 19.25 1.90 0 -16 -4 22.01 3.06 0 16 -4 22.10 1.81 0 -16 5 121.93 3.78 0 16 5 163.57 7.45 0 16 -5 166.06 5.89 0 16 -5 174.31 5.53 0 -16 -5 174.54 7.14 0 16 6 26.86 5.70 0 16 -6 30.45 2.34 0 -16 -6 28.91 3.43 0 16 -6 33.33 2.29 0 16 7 3.34 5.81 0 16 -7 1.26 1.61 0 16 -7 2.61 1.50 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554.62 16.23 -5 13 4 589.85 18.33 5 13 -3 66.87 2.74 5 -13 -3 63.66 3.44 -5 13 3 69.72 5.62 5 -13 -2 69.12 3.60 5 13 -2 71.28 3.03 -5 13 2 77.33 5.27 -5 13 2 69.48 3.83 5 -13 -1 102.30 4.47 -5 13 1 116.95 5.85 5 -13 0 85.27 4.72 -5 13 0 92.58 4.90 5 13 1 112.14 4.21 5 -13 1 111.07 5.12 -5 -13 -1 115.85 5.06 -5 13 -1 114.22 5.23 5 -13 2 633.22 19.43 5 -13 2 663.51 19.37 5 13 2 671.41 18.50 -5 13 -2 694.92 19.51 -5 -13 -2 698.06 20.45 5 -13 3 101.48 4.85 5 13 3 91.64 4.87 5 -13 3 105.08 4.91 -5 13 -3 92.35 4.04 -5 13 -3 98.86 4.66 -5 -13 -3 101.32 4.91 5 -13 4 291.07 9.61 5 13 4 277.16 9.67 5 -13 4 283.25 9.70 -5 13 -4 288.47 9.63 5 13 5 66.08 5.37 5 -13 5 70.77 4.04 5 -13 5 69.36 4.04 -5 13 -5 70.66 3.86 -5 13 -5 74.73 3.92 5 -13 6 -1.20 2.39 5 -13 6 3.22 2.10 5 13 6 -5.12 5.23 -5 13 -6 3.99 2.08 -5 13 -6 4.96 1.98 -5 -13 -6 3.47 2.46 5 13 7 37.08 6.09 5 -13 7 49.75 3.58 -5 -13 -7 47.96 3.99 -5 13 -7 51.51 3.59 -5 13 -7 42.46 3.29 5 -13 8 90.08 4.71 5 13 8 74.59 7.23 -5 -13 -8 88.26 5.38 -5 13 -8 90.73 4.89 5 -13 9 27.62 3.18 5 13 9 29.77 7.08 -5 13 -9 30.68 3.52 -5 -13 -9 31.98 4.05 5 -13 10 126.02 5.72 5 13 10 106.42 9.17 -5 -13 -10 118.58 6.62 -5 13 -10 123.76 6.17 5 13 11 2.53 7.84 -5 -13 -11 11.14 3.70 -5 13 -11 6.64 3.06 -5 13 -12 7.40 3.29 -5 -13 -12 10.36 3.71 -5 15 11 24.53 3.89 -5 15 11 22.24 7.77 -5 15 11 29.28 8.02 5 -15 -10 8.80 2.52 -5 15 10 14.07 3.42 -5 15 10 6.43 7.28 -5 15 10 7.19 7.37 -5 -15 9 15.78 1.50 -5 15 9 17.17 3.38 -5 15 9 22.83 7.26 -5 15 8 88.91 5.35 -5 15 8 92.95 8.02 -5 15 7 29.39 3.57 -5 15 7 28.51 6.49 -5 15 7 23.81 6.56 -5 15 6 140.65 8.16 -5 15 6 143.03 8.35 -5 15 6 137.85 6.41 5 15 -5 55.10 2.11 -5 15 5 67.47 6.67 5 -15 -4 44.42 3.07 -5 15 4 52.66 6.10 5 15 -3 140.42 4.85 5 -15 -3 133.81 5.57 -5 15 3 131.48 7.38 5 15 -2 171.84 6.04 5 -15 -2 188.20 6.82 -5 15 2 181.12 8.21 -5 15 2 188.42 7.35 5 -15 -1 3.89 1.98 -5 -15 1 11.84 2.24 -5 15 1 3.15 4.41 5 15 0 155.14 4.61 -5 -15 0 241.50 8.41 -5 15 0 232.83 8.67 5 -15 1 123.55 5.77 5 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24.36 6.52 10 -4 11 20.16 4.98 10 -4 11 24.41 2.84 -10 -4 -11 25.58 6.67 -10 -4 -11 26.05 3.55 -10 4 -11 19.65 3.80 -10 -4 -11 25.71 4.08 10 -4 12 8.07 5.07 -10 -4 -12 -2.20 3.10 -10 -4 -12 3.75 6.28 -10 6 12 35.54 6.52 -10 -6 12 42.98 3.84 -10 6 12 38.23 3.62 -10 6 12 40.52 6.76 -10 -6 12 38.46 4.04 -10 6 11 51.72 4.02 -10 -6 11 55.31 4.32 -10 -6 11 55.52 3.92 -10 6 11 60.84 6.66 -10 6 11 56.76 6.84 -10 6 10 39.59 3.60 -10 -6 10 39.94 3.27 -10 6 10 36.78 6.14 -10 -6 10 39.59 3.72 -10 6 10 37.67 5.83 -10 -6 9 32.23 2.78 -10 6 9 27.76 3.20 -10 6 9 28.00 5.51 -10 -6 9 18.18 1.37 -10 6 9 34.12 5.33 -10 -6 8 -0.68 1.26 -10 6 8 -2.03 2.45 -10 -6 8 1.50 1.72 -10 6 8 -0.51 4.84 -10 6 8 -1.13 4.12 -10 -6 7 58.53 3.01 -10 6 7 66.72 4.19 -10 6 7 57.97 5.68 -10 -6 7 65.31 3.26 10 -6 -6 136.06 5.16 -10 -6 6 134.30 4.93 -10 6 6 129.61 5.84 10 -6 -5 235.57 7.90 -10 6 5 230.93 8.39 10 -6 -4 320.84 11.03 10 -6 -4 330.13 10.36 -10 6 4 328.90 10.90 10 -6 -3 387.16 11.92 10 -6 -3 377.24 12.43 -10 6 3 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3.35 19 -7 0 61.07 8.32 -19 -7 0 57.33 8.50 -19 7 0 68.45 5.21 -19 -7 0 63.68 7.27 -19 -7 0 67.12 4.25 19 -7 1 13.00 7.46 -19 -7 -1 10.99 7.80 -19 -7 -1 6.89 6.51 -19 7 -1 4.08 6.38 -19 -7 -1 7.89 2.77 19 7 2 5.22 7.11 -19 -7 -2 5.68 7.40 -19 -7 -2 7.44 2.80 19 7 3 18.76 7.94 -19 -7 -3 18.98 3.43 -19 -7 -3 20.56 7.41 -19 -7 -4 24.08 3.85 -19 -7 -4 18.54 7.17 -19 -7 -5 24.07 4.18 -19 9 6 8.47 3.46 -19 9 5 37.85 4.25 -19 -9 5 34.21 4.85 19 -9 -4 15.59 7.82 -19 -9 4 7.71 4.78 -19 9 4 10.52 3.49 19 -9 -3 49.57 8.37 -19 9 3 57.67 4.91 -19 -9 3 56.08 6.46 19 -9 -2 30.34 8.11 -19 9 2 38.15 4.35 -19 -9 2 21.75 6.25 19 -9 -1 9.80 7.73 -19 -9 1 9.78 6.20 -19 -9 1 7.53 7.78 -19 9 1 6.14 3.43 19 -9 0 20.31 7.68 -19 9 0 22.87 3.87 -19 -9 0 18.26 6.96 -19 -9 0 25.17 7.69 19 9 1 19.17 7.53 -19 -9 -1 21.11 3.12 -19 -9 -1 23.10 7.99 19 9 2 5.47 7.70 -19 -9 -2 12.86 3.03 -19 -9 -2 6.42 7.51 19 9 3 61.64 8.45 -19 -9 -3 51.49 7.89 -19 -9 -3 65.62 4.57 -19 -9 -4 27.79 3.88 -19 -11 5 14.14 4.86 -19 -11 4 72.49 6.61 -19 11 1 -0.39 8.12 19 11 0 1.88 6.67 -19 -11 0 5.56 7.55 19 11 1 14.46 7.61 -19 -11 -1 11.07 8.02 19 11 2 62.88 8.67 -19 -11 -2 57.71 8.34 19 11 3 27.95 8.28 -19 -13 0 1.00 7.77 -19 13 0 7.06 8.02 -19 13 -1 4.57 8.31 -19 -13 -1 1.78 7.70 -20 0 6 14.01 3.84 -20 0 5 2.57 3.88 20 0 -4 148.28 9.20 -20 0 4 148.40 8.00 20 0 -3 4.13 6.84 -20 0 3 0.12 4.94 20 0 -2 61.51 7.97 -20 0 2 57.77 8.25 -20 0 2 52.32 6.26 -20 0 1 -4.72 5.64 -20 0 1 -4.99 7.29 -20 0 0 -0.66 6.25 -20 0 0 5.14 7.42 -20 0 -1 -1.14 7.11 -20 0 -2 106.62 6.33 -20 0 -3 2.03 3.70 -20 -2 6 9.80 3.81 -20 -2 5 31.49 4.62 -20 2 5 38.89 4.76 20 -2 -4 66.43 7.82 -20 2 4 54.79 5.63 -20 -2 4 52.20 5.63 20 2 -3 38.42 7.12 20 -2 -3 35.86 7.51 -20 -2 3 33.13 5.50 -20 2 3 33.68 5.54 20 -2 -2 30.17 7.53 -20 -2 2 23.37 7.60 -20 -2 2 24.18 5.63 -20 2 2 26.91 5.85 -20 -2 1 17.76 7.59 -20 -2 1 17.09 5.93 -20 2 1 8.20 7.16 -20 2 1 14.10 6.16 -20 -2 0 7.52 6.31 -20 -2 0 13.85 7.55 -20 2 0 18.13 7.47 -20 2 0 6.34 6.30 -20 -2 -1 28.11 8.06 -20 -2 -1 28.30 4.04 -20 2 -2 45.38 4.88 -20 -2 -2 43.76 8.06 -20 -2 -2 52.65 4.74 -20 -2 -3 50.49 4.84 20 -4 -5 14.78 7.32 -20 4 5 6.95 3.15 -20 -4 5 9.40 3.98 20 -4 -4 6.07 7.39 -20 4 4 6.01 4.70 -20 -4 4 11.87 4.49 -20 4 4 8.94 3.17 20 4 -3 24.84 6.69 20 -4 -3 35.04 7.77 -20 -4 3 28.18 5.51 -20 4 3 29.25 5.57 -20 4 3 32.37 3.93 20 -4 -2 29.44 7.69 -20 4 2 23.11 5.85 -20 -4 2 26.23 5.95 -20 -4 2 22.16 7.98 20 -4 -1 -3.27 7.57 -20 -4 1 9.88 7.66 -20 4 1 0.52 5.62 -20 -4 1 1.90 6.01 -20 -4 0 80.68 7.86 -20 -4 0 71.61 9.02 -20 -4 0 67.74 4.73 -20 -4 -1 11.22 7.80 -20 -4 -1 14.57 3.32 -20 -4 -2 25.57 7.61 -20 -4 -2 34.52 4.09 -20 -4 -3 31.80 4.10 -20 -4 -3 35.29 7.92 -20 -4 -4 6.17 3.66 20 -6 -5 40.12 8.16 -20 6 5 30.84 4.10 -20 -6 5 31.61 4.82 20 -6 -4 7.40 7.69 -20 6 4 2.36 3.15 -20 -6 4 1.74 4.74 20 -6 -3 -2.65 7.52 -20 -6 3 3.21 5.21 -20 6 3 -0.74 3.25 20 -6 -2 36.06 8.05 -20 -6 2 31.74 6.22 -20 6 2 30.59 4.13 20 -6 -1 39.57 8.30 -20 -6 1 33.75 3.59 -20 6 1 33.62 4.30 -20 -6 1 35.92 8.21 20 -6 0 19.33 7.84 -20 -6 0 24.10 8.08 -20 -6 0 16.52 3.19 -20 -6 -1 31.75 3.75 -20 -6 -1 25.99 8.04 -20 -6 -2 15.53 8.08 -20 -6 -2 15.19 3.51 -20 -6 -3 1.21 3.40 -20 -6 -3 2.73 7.49 -20 -6 -4 6.75 3.59 -20 -8 5 27.74 5.04 20 -8 -4 44.17 8.46 -20 8 4 41.91 4.56 -20 -8 4 32.30 5.64 20 -8 -3 4.90 8.04 -20 8 3 0.65 3.38 -20 -8 0 -1.17 8.08 -20 -8 -1 34.58 8.35 20 8 2 21.50 8.00 -20 -8 -2 21.08 8.21 20 10 1 6.68 7.35 -20 -10 -1 -1.01 8.51 20 10 2 26.24 8.08 -20 -10 -2 32.62 8.13 -21 1 5 19.69 4.43 -21 -1 5 12.37 4.50 -21 -1 4 7.46 4.94 21 -1 -3 42.07 7.69 21 -1 -2 5.72 7.28 21 1 -2 2.06 7.35 -21 -1 -1 -1.68 3.55 -21 -3 5 29.04 4.73 21 -3 -3 8.90 7.75 21 -3 -2 33.04 8.32 21 -3 -1 15.20 8.17 -21 -3 0 3.39 3.21 -21 -3 -1 48.49 4.61 -21 -3 -2 29.26 4.08 21 -5 -4 6.30 8.03 -21 5 4 5.38 3.28 21 -5 -3 2.44 7.56 -21 -5 -1 64.21 4.86 -21 -5 -2 11.78 3.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 86705 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 +X,-Y,1/2+Z 3 1/2+X,1/2+Y,+Z 4 1/2+X,1/2-Y,1/2+Z 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.43800(3) 0.14315(2) 0.55885(3) 0.03623(10) Uani 1 1 d . . . . . Rh2 Rh 0.51238(3) 0.23117(2) 0.40889(3) 0.03893(11) Uani 1 1 d . . . . . S1 S 0.30826(13) 0.15084(12) 0.4372(2) 0.0676(5) Uani 1 1 d . . . . . S2 S 0.38352(13) 0.23643(12) 0.28610(19) 0.0655(5) Uani 1 1 d . . . . . O1 O 0.2885(6) 0.0952(4) 0.3579(9) 0.084(2) Uani 0.86 1 d . . P . . O2 O 0.2370(6) 0.1840(6) 0.4940(11) 0.102(3) Uani 0.85 1 d . . P . . O3 O 0.3881(5) 0.2024(5) 0.1669(6) 0.090(2) Uani 1 1 d . . . . . O4 O 0.3353(6) 0.2985(6) 0.2927(9) 0.090(3) Uani 0.77 1 d . . P . . O5 O 0.323(2) 0.162(2) 0.298(3) 0.049(8) Uani 0.14 1 d . . P . . O6 O 0.3001(11) 0.2204(9) 0.3615(19) 0.077(5) Uani 0.38 1 d . . P . . O7 O 0.7567(7) -0.0324(7) 0.6102(12) 0.140(4) Uani 1 1 d . . . . . O8 O 0.4963(6) 0.5475(4) 0.3332(9) 0.101(3) Uani 1 1 d . . . . . C1 C 0.5333(4) 0.0812(3) 0.6867(6) 0.0454(13) Uani 1 1 d . . . . . C2 C 0.4669(6) 0.0366(3) 0.6332(7) 0.0545(17) Uani 1 1 d . . . . . C3 C 0.3840(6) 0.0571(5) 0.6713(9) 0.070(2) Uani 1 1 d . . . . . C4 C 0.3987(6) 0.1158(5) 0.7514(8) 0.073(3) Uani 1 1 d . . . . . C5 C 0.4904(7) 0.1305(3) 0.7623(6) 0.061(2) Uani 1 1 d . . . . . C6 C 0.6302(6) 0.0735(6) 0.6749(11) 0.079(3) Uani 1 1 d . . . . . H6A H 0.6589 0.1174 0.6926 0.094 Uiso 1 1 calc R U . . . H6B H 0.6411 0.0610 0.5885 0.094 Uiso 1 1 calc R U . . . C7 C 0.4819(10) -0.0262(4) 0.5545(11) 0.093(4) Uani 1 1 d . . . . . H7A H 0.4267 -0.0402 0.5126 0.112 Uiso 1 1 calc R U . . . H7B H 0.5045 -0.0628 0.6081 0.112 Uiso 1 1 calc R U . . . H7C H 0.5241 -0.0158 0.4928 0.112 Uiso 1 1 calc R U . . . C8 C 0.2991(8) 0.0214(9) 0.6475(16) 0.137(7) Uani 1 1 d . . . . . H8A H 0.2990 -0.0201 0.6964 0.164 Uiso 1 1 calc R U . . . H8B H 0.2912 0.0104 0.5594 0.164 Uiso 1 1 calc R U . . . H8C H 0.2515 0.0507 0.6712 0.164 Uiso 1 1 calc R U . . . C9 C 0.3281(13) 0.1525(10) 0.8235(14) 0.153(9) Uani 1 1 d . . . . . H9A H 0.3477 0.1984 0.8439 0.183 Uiso 1 1 calc R U . . . H9B H 0.3184 0.1278 0.9000 0.183 Uiso 1 1 calc R U . . . H9C H 0.2736 0.1544 0.7721 0.183 Uiso 1 1 calc R U . . . C10 C 0.5326(13) 0.1821(6) 0.8458(10) 0.117(6) Uani 1 1 d . . . . . H10A H 0.5007 0.2248 0.8366 0.141 Uiso 1 1 calc R U . . . H10B H 0.5929 0.1888 0.8240 0.141 Uiso 1 1 calc R U . . . H10C H 0.5318 0.1667 0.9318 0.141 Uiso 1 1 calc R U . . . C11 C 0.6718(6) 0.0188(6) 0.7643(11) 0.086(3) Uani 1 1 d . . . . . H11A H 0.6751 0.0363 0.8502 0.104 Uiso 1 1 calc R U . . . H11B H 0.6349 -0.0220 0.7618 0.104 Uiso 1 1 calc R U . . . C12 C 0.7642(8) 0.0006(10) 0.7258(16) 0.124(6) Uani 1 1 d . . . . . H12A H 0.7996 0.0420 0.7195 0.149 Uiso 1 1 calc R U . . . H12B H 0.7933 -0.0293 0.7886 0.149 Uiso 1 1 calc R U . . . C13 C 0.8353(12) -0.0477(17) 0.561(2) 0.224(16) Uani 1 1 d . . . . . H13A H 0.8671 -0.0803 0.6143 0.269 Uiso 1 1 calc R U . . . H13B H 0.8700 -0.0065 0.5548 0.269 Uiso 1 1 calc R U . . . H13C H 0.8245 -0.0672 0.4781 0.269 Uiso 1 1 calc R U . . . C14 C 0.5778(4) 0.3339(4) 0.3989(8) 0.0538(15) Uani 1 1 d . . . . . C15 C 0.5802(5) 0.3010(4) 0.2766(7) 0.0516(15) Uani 1 1 d . . . . . C16 C 0.6327(5) 0.2389(4) 0.2928(7) 0.0495(14) Uani 1 1 d . . . . . C17 C 0.6648(4) 0.2362(4) 0.4208(7) 0.0486(14) Uani 1 1 d . . . . . C18 C 0.6324(4) 0.2935(4) 0.4865(7) 0.0559(17) Uani 1 1 d . . . . . C19 C 0.5376(5) 0.4017(4) 0.4204(12) 0.076(3) Uani 1 1 d . . . . . H19A H 0.5223 0.4051 0.5078 0.091 Uiso 1 1 calc R U . . . H19B H 0.4833 0.4061 0.3674 0.091 Uiso 1 1 calc R U . . . C20 C 0.5417(6) 0.3265(5) 0.1541(9) 0.076(3) Uani 1 1 d . . . . . H20A H 0.5083 0.3677 0.1674 0.091 Uiso 1 1 calc R U . . . H20B H 0.5032 0.2920 0.1161 0.091 Uiso 1 1 calc R U . . . H20C H 0.5886 0.3363 0.0993 0.091 Uiso 1 1 calc R U . . . C21 C 0.6575(8) 0.1930(5) 0.1881(10) 0.081(3) Uani 1 1 d . . . . . H21A H 0.6874 0.1530 0.2225 0.097 Uiso 1 1 calc R U . . . H21B H 0.6964 0.2172 0.1347 0.097 Uiso 1 1 calc R U . . . H21C H 0.6049 0.1792 0.1394 0.097 Uiso 1 1 calc R U . . . C22 C 0.7330(6) 0.1861(6) 0.4729(11) 0.077(3) Uani 1 1 d . . . . . H22A H 0.7885 0.1944 0.4353 0.092 Uiso 1 1 calc R U . . . H22B H 0.7135 0.1400 0.4538 0.092 Uiso 1 1 calc R U . . . H22C H 0.7407 0.1917 0.5628 0.092 Uiso 1 1 calc R U . . . C23 C 0.6568(7) 0.3120(7) 0.6194(10) 0.092(4) Uani 1 1 d . . . . . H23A H 0.7170 0.3283 0.6260 0.111 Uiso 1 1 calc R U . . . H23B H 0.6515 0.2721 0.6720 0.111 Uiso 1 1 calc R U . . . H23C H 0.6177 0.3474 0.6462 0.111 Uiso 1 1 calc R U . . . C24 C 0.6022(7) 0.4611(6) 0.3902(16) 0.106(5) Uani 1 1 d . . . . . H24A H 0.6579 0.4545 0.4392 0.127 Uiso 1 1 calc R U . . . H24B H 0.6147 0.4588 0.3015 0.127 Uiso 1 1 calc R U . . . C25 C 0.5666(8) 0.5306(5) 0.4180(15) 0.098(4) Uani 1 1 d . . . . . H25A H 0.5464 0.5313 0.5033 0.118 Uiso 1 1 calc R U . . . H25B H 0.6134 0.5645 0.4129 0.118 Uiso 1 1 calc R U . . . C26 C 0.4657(11) 0.6121(6) 0.3529(14) 0.112(4) Uani 1 1 d . . . . . H26A H 0.5144 0.6440 0.3545 0.135 Uiso 1 1 calc R U . . . H26B H 0.4380 0.6136 0.4322 0.135 Uiso 1 1 calc R U . . . H26C H 0.4230 0.6242 0.2859 0.135 Uiso 1 1 calc R U . . . C27 C 0.4995(5) 0.1265(4) 0.3936(6) 0.0477(15) Uani 1 1 d . . . . . H27A H 0.5547 0.1007 0.4022 0.057 Uiso 1 1 calc R U . . . H27B H 0.4610 0.1105 0.3232 0.057 Uiso 1 1 calc R U . . . C28 C 0.4368(6) 0.2482(3) 0.5597(9) 0.0471(12) Uani 1 1 d . . . . . H28A H 0.4677 0.2695 0.6323 0.057 Uiso 1 1 calc R U . . . H28B H 0.3793 0.2691 0.5395 0.057 Uiso 1 1 calc R U . . . 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 0.03250(19) 0.04175(19) 0.03463(19) -0.00077(17) 0.00355(14) 0.00330(17) Rh2 0.03009(19) 0.0505(2) 0.03561(19) 0.00445(18) -0.00350(14) -0.00265(18) S1 0.0405(9) 0.0853(13) 0.0749(13) -0.0130(10) -0.0154(9) 0.0011(8) S2 0.0443(9) 0.0900(14) 0.0593(10) 0.0155(9) -0.0222(8) -0.0054(9) O1 0.063(4) 0.087(5) 0.098(6) -0.009(5) -0.012(4) -0.027(4) O2 0.046(4) 0.124(8) 0.134(8) -0.033(6) -0.010(4) 0.019(4) O3 0.083(5) 0.122(6) 0.061(3) 0.006(4) -0.028(3) -0.019(4) O4 0.068(5) 0.112(7) 0.086(6) 0.016(5) -0.032(5) 0.018(5) O5 0.027(14) 0.08(2) 0.037(15) -0.007(15) -0.016(11) 0.013(14) O6 0.045(8) 0.086(11) 0.096(12) 0.022(10) -0.023(8) -0.007(7) O7 0.095(7) 0.182(12) 0.148(9) 0.031(8) 0.047(7) 0.060(7) O8 0.085(5) 0.076(5) 0.140(7) -0.016(4) -0.008(5) -0.004(4) C1 0.043(3) 0.045(3) 0.049(3) 0.011(2) 0.007(2) 0.007(2) C2 0.077(5) 0.039(3) 0.048(3) 0.006(3) 0.007(3) -0.004(3) C3 0.061(5) 0.076(5) 0.073(5) 0.025(4) 0.004(4) -0.010(4) C4 0.075(6) 0.095(6) 0.053(4) 0.031(4) 0.029(4) 0.036(5) C5 0.098(6) 0.042(3) 0.040(3) 0.001(2) -0.012(3) 0.008(3) C6 0.043(4) 0.093(7) 0.101(7) 0.046(6) 0.011(4) 0.014(4) C7 0.157(11) 0.043(4) 0.081(6) -0.009(4) 0.010(7) -0.009(5) C8 0.070(7) 0.177(15) 0.161(13) 0.089(12) -0.012(8) -0.054(9) C9 0.180(16) 0.191(16) 0.096(9) 0.050(9) 0.076(10) 0.131(14) C10 0.221(17) 0.067(6) 0.059(5) -0.002(4) -0.042(8) -0.010(8) C11 0.055(5) 0.111(8) 0.094(7) 0.049(6) 0.014(4) 0.029(5) C12 0.058(6) 0.172(14) 0.143(12) 0.076(11) 0.018(7) 0.049(8) C13 0.111(13) 0.41(4) 0.162(18) 0.11(2) 0.075(13) 0.120(19) C14 0.035(3) 0.056(3) 0.070(4) -0.013(3) 0.000(3) -0.004(3) C15 0.041(3) 0.060(4) 0.053(4) 0.006(3) -0.004(3) -0.009(3) C16 0.047(3) 0.051(3) 0.052(3) 0.002(3) 0.015(3) -0.008(3) C17 0.035(3) 0.059(4) 0.053(3) 0.011(3) 0.005(2) -0.001(3) C18 0.033(3) 0.083(5) 0.051(3) 0.002(3) -0.002(3) -0.014(3) C19 0.036(3) 0.059(4) 0.133(8) -0.019(5) 0.005(4) -0.002(3) C20 0.072(5) 0.088(6) 0.067(5) 0.034(5) -0.008(4) -0.016(5) C21 0.089(7) 0.073(5) 0.085(6) -0.011(5) 0.038(5) -0.007(5) C22 0.041(4) 0.090(6) 0.099(7) 0.038(5) 0.004(4) -0.003(4) C23 0.046(4) 0.157(11) 0.073(6) -0.032(6) -0.014(4) -0.021(6) C24 0.048(5) 0.077(6) 0.193(14) -0.042(8) 0.013(6) -0.007(4) C25 0.069(6) 0.063(5) 0.162(11) -0.033(6) -0.002(7) -0.020(5) C26 0.149(13) 0.069(6) 0.115(9) -0.003(6) -0.020(9) -0.012(7) C27 0.052(4) 0.053(3) 0.038(3) -0.009(3) 0.005(3) -0.005(3) C28 0.042(3) 0.043(3) 0.057(3) 0.003(3) 0.004(2) 0.008(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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; Rh Rh -1.1178 0.9187 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C28 Rh1 C27 99.6(3) . . ? C28 Rh1 C4 103.5(4) . . ? C27 Rh1 C4 154.5(3) . . ? C28 Rh1 C3 137.9(4) . . ? C27 Rh1 C3 122.2(4) . . ? C4 Rh1 C3 37.5(4) . . ? C28 Rh1 C2 157.0(3) . . ? C27 Rh1 C2 93.8(3) . . ? C4 Rh1 C2 60.9(3) . . ? C3 Rh1 C2 36.2(3) . . ? C28 Rh1 C1 122.3(3) . . ? C27 Rh1 C1 97.2(3) . . ? C4 Rh1 C1 61.0(3) . . ? C3 Rh1 C1 61.3(3) . . ? C2 Rh1 C1 36.6(3) . . ? C28 Rh1 C5 96.1(3) . . ? C27 Rh1 C5 130.1(3) . . ? C4 Rh1 C5 36.5(4) . . ? C3 Rh1 C5 61.9(3) . . ? C2 Rh1 C5 61.1(2) . . ? C1 Rh1 C5 36.7(3) . . ? C28 Rh1 S1 86.0(2) . . ? C27 Rh1 S1 86.7(2) . . ? C4 Rh1 S1 105.7(3) . . ? C3 Rh1 S1 91.4(2) . . ? C2 Rh1 S1 113.6(2) . . ? C1 Rh1 S1 149.99(18) . . ? C5 Rh1 S1 141.7(3) . . ? C28 Rh1 Rh2 49.9(3) . . ? C27 Rh1 Rh2 50.1(2) . . ? C4 Rh1 Rh2 148.9(3) . . ? C3 Rh1 Rh2 172.1(3) . . ? C2 Rh1 Rh2 136.9(2) . . ? C1 Rh1 Rh2 115.47(16) . . ? C5 Rh1 Rh2 120.6(2) . . ? S1 Rh1 Rh2 89.81(7) . . ? C28 Rh2 C27 99.7(3) . . ? C28 Rh2 C14 99.2(3) . . ? C27 Rh2 C14 157.6(3) . . ? C28 Rh2 C15 133.4(3) . . ? C27 Rh2 C15 126.6(3) . . ? C14 Rh2 C15 37.8(3) . . ? C28 Rh2 C16 156.7(3) . . ? C27 Rh2 C16 95.7(3) . . ? C14 Rh2 C16 62.8(3) . . ? C15 Rh2 C16 37.6(3) . . ? C28 Rh2 S2 86.8(3) . . ? C27 Rh2 S2 85.7(2) . . ? C14 Rh2 S2 107.3(2) . . ? C15 Rh2 S2 91.11(18) . . ? C16 Rh2 S2 111.8(2) . . ? C28 Rh2 C18 95.6(3) . . ? C27 Rh2 C18 128.5(3) . . ? C14 Rh2 C18 37.1(3) . . ? C15 Rh2 C18 61.7(3) . . ? C16 Rh2 C18 61.2(3) . . ? S2 Rh2 C18 144.3(2) . . ? C28 Rh2 C17 123.4(3) . . ? C27 Rh2 C17 97.9(3) . . ? C14 Rh2 C17 61.4(2) . . ? C15 Rh2 C17 61.2(2) . . ? C16 Rh2 C17 36.2(3) . . ? S2 Rh2 C17 147.94(18) . . ? C18 Rh2 C17 35.9(3) . . ? C28 Rh2 Rh1 49.92(18) . . ? C27 Rh2 Rh1 50.2(2) . . ? C14 Rh2 Rh1 144.6(2) . . ? C15 Rh2 Rh1 176.6(2) . . ? C16 Rh2 Rh1 139.24(18) . . ? S2 Rh2 Rh1 89.76(6) . . ? C18 Rh2 Rh1 118.80(19) . . ? C17 Rh2 Rh1 117.02(16) . . ? O1 S1 O2 118.0(6) . . ? O1 S1 O5 64.3(15) . . ? O2 S1 O5 119.9(13) . . ? O1 S1 O6 110.6(8) . . ? O2 S1 O6 77.7(9) . . ? O5 S1 O6 52.4(16) . . ? O1 S1 Rh1 115.9(4) . . ? O2 S1 Rh1 115.8(4) . . ? O5 S1 Rh1 113.2(11) . . ? O6 S1 Rh1 112.6(5) . . ? O4 S2 O3 119.3(5) . . ? O4 S2 O6 73.4(8) . . ? O3 S2 O6 116.2(8) . . ? O4 S2 O5 115.7(12) . . ? O3 S2 O5 74.3(11) . . ? O6 S2 O5 49.0(13) . . ? O4 S2 Rh2 115.8(4) . . ? O3 S2 Rh2 113.6(3) . . ? O6 S2 Rh2 112.6(6) . . ? O5 S2 Rh2 111.3(9) . . ? S1 O1 O5 61.8(12) . . ? S2 O4 O6 57.1(8) . . ? O6 O5 S1 65.8(16) . . ? O6 O5 O1 113(2) . . ? S1 O5 O1 53.9(13) . . ? O6 O5 S2 59.5(17) . . ? S1 O5 S2 107.5(19) . . ? O1 O5 S2 158.0(18) . . ? O5 O6 S2 71.5(19) . . ? O5 O6 S1 61.8(16) . . ? S2 O6 S1 113.1(11) . . ? O5 O6 O4 115(2) . . ? S2 O6 O4 49.5(6) . . ? S1 O6 O4 157.9(10) . . ? C13 O7 C12 114.5(17) . . ? C26 O8 C25 111.9(9) . . ? C2 C1 C5 107.6(6) . . ? C2 C1 C6 125.5(8) . . ? C5 C1 C6 126.6(8) . . ? C2 C1 Rh1 71.1(4) . . ? C5 C1 Rh1 71.8(4) . . ? C6 C1 Rh1 126.7(5) . . ? C3 C2 C1 109.4(7) . . ? C3 C2 C7 124.0(9) . . ? C1 C2 C7 126.5(9) . . ? C3 C2 Rh1 71.3(5) . . ? C1 C2 Rh1 72.3(4) . . ? C7 C2 Rh1 125.9(6) . . ? C2 C3 C4 106.8(8) . . ? C2 C3 C8 127.1(12) . . ? C4 C3 C8 125.7(12) . . ? C2 C3 Rh1 72.5(4) . . ? C4 C3 Rh1 70.8(5) . . ? C8 C3 Rh1 127.1(7) . . ? C5 C4 C3 109.2(7) . . ? C5 C4 C9 125.0(13) . . ? C3 C4 C9 125.5(13) . . ? C5 C4 Rh1 73.5(4) . . ? C3 C4 Rh1 71.7(5) . . ? C9 C4 Rh1 125.4(7) . . ? C4 C5 C1 106.9(7) . . ? C4 C5 C10 125.5(11) . . ? C1 C5 C10 127.3(11) . . ? C4 C5 Rh1 70.0(4) . . ? C1 C5 Rh1 71.5(4) . . ? C10 C5 Rh1 128.2(6) . . ? C1 C6 C11 112.9(7) . . ? C1 C6 H6A 109.0 . . ? C11 C6 H6A 109.0 . . ? C1 C6 H6B 109.0 . . ? C11 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C6 110.2(8) . . ? C12 C11 H11A 109.6 . . ? C6 C11 H11A 109.6 . . ? C12 C11 H11B 109.6 . . ? C6 C11 H11B 109.6 . . ? H11A C11 H11B 108.1 . . ? O7 C12 C11 108.5(12) . . ? O7 C12 H12A 110.0 . . ? C11 C12 H12A 110.0 . . ? O7 C12 H12B 110.0 . . ? C11 C12 H12B 110.0 . . ? H12A C12 H12B 108.4 . . ? O7 C13 H13A 109.5 . . ? O7 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? O7 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C18 C14 C15 107.2(6) . . ? C18 C14 C19 127.8(8) . . ? C15 C14 C19 124.3(8) . . ? C18 C14 Rh2 73.7(4) . . ? C15 C14 Rh2 71.4(4) . . ? C19 C14 Rh2 127.3(5) . . ? C14 C15 C16 107.6(6) . . ? C14 C15 C20 127.7(8) . . ? C16 C15 C20 124.6(8) . . ? C14 C15 Rh2 70.8(4) . . ? C16 C15 Rh2 71.7(4) . . ? C20 C15 Rh2 125.7(5) . . ? C17 C16 C15 107.4(6) . . ? C17 C16 C21 127.4(8) . . ? C15 C16 C21 124.7(8) . . ? C17 C16 Rh2 73.5(4) . . ? C15 C16 Rh2 70.7(4) . . ? C21 C16 Rh2 127.7(6) . . ? C18 C17 C16 109.6(6) . . ? C18 C17 C22 125.4(8) . . ? C16 C17 C22 124.5(8) . . ? C18 C17 Rh2 71.8(4) . . ? C16 C17 Rh2 70.3(4) . . ? C22 C17 Rh2 131.0(5) . . ? C17 C18 C14 108.2(6) . . ? C17 C18 C23 125.9(8) . . ? C14 C18 C23 125.7(9) . . ? C17 C18 Rh2 72.2(4) . . ? C14 C18 Rh2 69.2(4) . . ? C23 C18 Rh2 128.2(6) . . ? C14 C19 C24 111.4(7) . . ? C14 C19 H19A 109.4 . . ? C24 C19 H19A 109.4 . . ? C14 C19 H19B 109.4 . . ? C24 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C16 C21 H21A 109.5 . . ? C16 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C16 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C19 113.3(9) . . ? C25 C24 H24A 108.9 . . ? C19 C24 H24A 108.9 . . ? C25 C24 H24B 108.9 . . ? C19 C24 H24B 108.9 . . ? H24A C24 H24B 107.7 . . ? O8 C25 C24 110.9(10) . . ? O8 C25 H25A 109.5 . . ? C24 C25 H25A 109.5 . . ? O8 C25 H25B 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 108.0 . . ? O8 C26 H26A 109.5 . . ? O8 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O8 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Rh2 C27 Rh1 79.7(3) . . ? Rh2 C27 H27A 115.3 . . ? Rh1 C27 H27A 115.3 . . ? Rh2 C27 H27B 115.3 . . ? Rh1 C27 H27B 115.3 . . ? H27A C27 H27B 112.3 . . ? Rh1 C28 Rh2 80.2(3) . . ? Rh1 C28 H28A 115.2 . . ? Rh2 C28 H28A 115.2 . . ? Rh1 C28 H28B 115.2 . . ? Rh2 C28 H28B 115.2 . . ? H28A C28 H28B 112.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C28 2.042(6) . ? Rh1 C27 2.053(7) . ? Rh1 C4 2.222(7) . ? Rh1 C3 2.234(8) . ? Rh1 C2 2.249(6) . ? Rh1 C1 2.264(6) . ? Rh1 C5 2.268(7) . ? Rh1 S1 2.2855(18) . ? Rh1 Rh2 2.6291(6) . ? Rh2 C28 2.042(9) . ? Rh2 C27 2.049(7) . ? Rh2 C14 2.231(7) . ? Rh2 C15 2.240(7) . ? Rh2 C16 2.254(7) . ? Rh2 S2 2.2782(16) . ? Rh2 C18 2.290(7) . ? Rh2 C17 2.295(6) . ? S1 O1 1.392(8) . ? S1 O2 1.416(10) . ? S1 O5 1.52(3) . ? S1 O6 1.572(17) . ? S2 O4 1.412(11) . ? S2 O3 1.431(8) . ? S2 O6 1.559(19) . ? S2 O5 1.72(4) . ? O1 O5 1.55(4) . ? O4 O6 1.78(2) . ? O5 O6 1.36(4) . ? O7 C13 1.356(17) . ? O7 C12 1.38(2) . ? O8 C26 1.357(14) . ? O8 C25 1.389(15) . ? C1 C2 1.418(10) . ? C1 C5 1.427(10) . ? C1 C6 1.481(11) . ? C2 C3 1.393(13) . ? C2 C7 1.503(11) . ? C3 C4 1.431(15) . ? C3 C8 1.464(14) . ? C4 C5 1.408(14) . ? C4 C9 1.523(13) . ? C5 C10 1.460(12) . ? C6 C11 1.534(12) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.515(14) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C18 1.438(11) . ? C14 C15 1.448(11) . ? C14 C19 1.473(11) . ? C15 C16 1.449(11) . ? C15 C20 1.476(10) . ? C16 C17 1.416(10) . ? C16 C21 1.488(11) . ? C17 C18 1.414(11) . ? C17 C22 1.499(11) . ? C18 C23 1.479(11) . ? C19 C24 1.555(14) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 C25 1.489(14) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 S1 O1 O5 111.8(14) . . . . ? O6 S1 O1 O5 25.1(14) . . . . ? Rh1 S1 O1 O5 -104.6(12) . . . . ? O3 S2 O4 O6 111.1(8) . . . . ? O5 S2 O4 O6 25.3(13) . . . . ? Rh2 S2 O4 O6 -107.5(7) . . . . ? O1 S1 O5 O6 149.9(16) . . . . ? O2 S1 O5 O6 41.0(18) . . . . ? Rh1 S1 O5 O6 -101.4(11) . . . . ? O2 S1 O5 O1 -108.9(11) . . . . ? O6 S1 O5 O1 -149.9(16) . . . . ? Rh1 S1 O5 O1 108.7(8) . . . . ? O1 S1 O5 S2 -167(2) . . . . ? O2 S1 O5 S2 84.5(16) . . . . ? O6 S1 O5 S2 43.5(14) . . . . ? Rh1 S1 O5 S2 -57.8(19) . . . . ? S1 O1 O5 O6 -29.9(14) . . . . ? S1 O1 O5 S2 36(6) . . . . ? O4 S2 O5 O6 -32.8(15) . . . . ? O3 S2 O5 O6 -148.3(13) . . . . ? Rh2 S2 O5 O6 102.0(11) . . . . ? O4 S2 O5 S1 -79.6(16) . . . . ? O3 S2 O5 S1 164.9(18) . . . . ? O6 S2 O5 S1 -46.8(14) . . . . ? Rh2 S2 O5 S1 55.2(19) . . . . ? O4 S2 O5 O1 -110(6) . . . . ? O3 S2 O5 O1 135(6) . . . . ? O6 S2 O5 O1 -77(6) . . . . ? Rh2 S2 O5 O1 25(7) . . . . ? S1 O5 O6 S2 130.4(10) . . . . ? O1 O5 O6 S2 156.6(18) . . . . ? O1 O5 O6 S1 26.2(12) . . . . ? S2 O5 O6 S1 -130.4(10) . . . . ? S1 O5 O6 O4 155.6(11) . . . . ? O1 O5 O6 O4 -178.2(12) . . . . ? S2 O5 O6 O4 25.2(10) . . . . ? O4 S2 O6 O5 149.3(14) . . . . ? O3 S2 O6 O5 34.3(14) . . . . ? Rh2 S2 O6 O5 -99.1(13) . . . . ? O4 S2 O6 S1 -163.8(13) . . . . ? O3 S2 O6 S1 81.2(11) . . . . ? O5 S2 O6 S1 46.9(14) . . . . ? Rh2 S2 O6 S1 -52.3(13) . . . . ? O3 S2 O6 O4 -115.0(6) . . . . ? O5 S2 O6 O4 -149.3(14) . . . . ? Rh2 S2 O6 O4 111.5(5) . . . . ? O1 S1 O6 O5 -28.9(16) . . . . ? O2 S1 O6 O5 -144.4(16) . . . . ? Rh1 S1 O6 O5 102.6(15) . . . . ? O1 S1 O6 S2 -80.6(11) . . . . ? O2 S1 O6 S2 163.8(12) . . . . ? O5 S1 O6 S2 -51.7(17) . . . . ? Rh1 S1 O6 S2 50.8(13) . . . . ? O1 S1 O6 O4 -115(4) . . . . ? O2 S1 O6 O4 130(4) . . . . ? O5 S1 O6 O4 -86(4) . . . . ? Rh1 S1 O6 O4 17(4) . . . . ? S2 O4 O6 O5 -32.1(14) . . . . ? S2 O4 O6 S1 43(4) . . . . ? C5 C1 C2 C3 0.9(8) . . . . ? C6 C1 C2 C3 175.8(7) . . . . ? Rh1 C1 C2 C3 -62.0(5) . . . . ? C5 C1 C2 C7 -175.2(8) . . . . ? C6 C1 C2 C7 -0.2(12) . . . . ? Rh1 C1 C2 C7 121.9(8) . . . . ? C5 C1 C2 Rh1 62.9(4) . . . . ? C6 C1 C2 Rh1 -122.2(7) . . . . ? C1 C2 C3 C4 -0.3(9) . . . . ? C7 C2 C3 C4 175.8(7) . . . . ? Rh1 C2 C3 C4 -63.0(5) . . . . ? C1 C2 C3 C8 -173.7(9) . . . . ? C7 C2 C3 C8 2.5(14) . . . . ? Rh1 C2 C3 C8 123.7(10) . . . . ? C1 C2 C3 Rh1 62.6(5) . . . . ? C7 C2 C3 Rh1 -121.2(8) . . . . ? C2 C3 C4 C5 -0.3(9) . . . . ? C8 C3 C4 C5 173.1(9) . . . . ? Rh1 C3 C4 C5 -64.4(5) . . . . ? C2 C3 C4 C9 -175.1(8) . . . . ? C8 C3 C4 C9 -1.6(15) . . . . ? Rh1 C3 C4 C9 120.9(9) . . . . ? C2 C3 C4 Rh1 64.0(5) . . . . ? C8 C3 C4 Rh1 -122.5(10) . . . . ? C3 C4 C5 C1 0.9(8) . . . . ? C9 C4 C5 C1 175.6(8) . . . . ? Rh1 C4 C5 C1 -62.4(5) . . . . ? C3 C4 C5 C10 -173.5(8) . . . . ? C9 C4 C5 C10 1.3(13) . . . . ? Rh1 C4 C5 C10 123.3(8) . . . . ? C3 C4 C5 Rh1 63.3(5) . . . . ? C9 C4 C5 Rh1 -122.0(9) . . . . ? C2 C1 C5 C4 -1.1(7) . . . . ? C6 C1 C5 C4 -176.0(7) . . . . ? Rh1 C1 C5 C4 61.4(5) . . . . ? C2 C1 C5 C10 173.2(8) . . . . ? C6 C1 C5 C10 -1.7(12) . . . . ? Rh1 C1 C5 C10 -124.4(9) . . . . ? C2 C1 C5 Rh1 -62.4(4) . . . . ? C6 C1 C5 Rh1 122.7(7) . . . . ? C2 C1 C6 C11 -78.7(13) . . . . ? C5 C1 C6 C11 95.3(11) . . . . ? Rh1 C1 C6 C11 -170.8(8) . . . . ? C1 C6 C11 C12 165.8(13) . . . . ? C13 O7 C12 C11 176.0(16) . . . . ? C6 C11 C12 O7 -67.1(16) . . . . ? C18 C14 C15 C16 2.9(8) . . . . ? C19 C14 C15 C16 174.3(7) . . . . ? Rh2 C14 C15 C16 -62.7(5) . . . . ? C18 C14 C15 C20 -173.7(7) . . . . ? C19 C14 C15 C20 -2.3(12) . . . . ? Rh2 C14 C15 C20 120.7(8) . . . . ? C18 C14 C15 Rh2 65.6(5) . . . . ? C19 C14 C15 Rh2 -123.0(7) . . . . ? C14 C15 C16 C17 -2.7(8) . . . . ? C20 C15 C16 C17 174.0(7) . . . . ? Rh2 C15 C16 C17 -64.8(5) . . . . ? C14 C15 C16 C21 -174.9(7) . . . . ? C20 C15 C16 C21 1.8(12) . . . . ? Rh2 C15 C16 C21 123.0(8) . . . . ? C14 C15 C16 Rh2 62.1(5) . . . . ? C20 C15 C16 Rh2 -121.2(7) . . . . ? C15 C16 C17 C18 1.6(8) . . . . ? C21 C16 C17 C18 173.4(7) . . . . ? Rh2 C16 C17 C18 -61.4(5) . . . . ? C15 C16 C17 C22 -170.3(7) . . . . ? C21 C16 C17 C22 1.6(12) . . . . ? Rh2 C16 C17 C22 126.8(7) . . . . ? C15 C16 C17 Rh2 62.9(5) . . . . ? C21 C16 C17 Rh2 -125.2(8) . . . . ? C16 C17 C18 C14 0.3(8) . . . . ? C22 C17 C18 C14 172.0(7) . . . . ? Rh2 C17 C18 C14 -60.2(5) . . . . ? C16 C17 C18 C23 -174.8(8) . . . . ? C22 C17 C18 C23 -3.1(12) . . . . ? Rh2 C17 C18 C23 124.8(8) . . . . ? C16 C17 C18 Rh2 60.4(5) . . . . ? C22 C17 C18 Rh2 -127.8(7) . . . . ? C15 C14 C18 C17 -2.0(8) . . . . ? C19 C14 C18 C17 -173.0(7) . . . . ? Rh2 C14 C18 C17 62.1(5) . . . . ? C15 C14 C18 C23 173.1(8) . . . . ? C19 C14 C18 C23 2.1(13) . . . . ? Rh2 C14 C18 C23 -122.9(8) . . . . ? C15 C14 C18 Rh2 -64.1(5) . . . . ? C19 C14 C18 Rh2 124.9(8) . . . . ? C18 C14 C19 C24 87.9(13) . . . . ? C15 C14 C19 C24 -81.7(11) . . . . ? Rh2 C14 C19 C24 -173.8(8) . . . . ? C14 C19 C24 C25 -176.5(11) . . . . ? C26 O8 C25 C24 -176.9(12) . . . . ? C19 C24 C25 O8 -69.9(17) . . . . ?