#------------------------------------------------------------------------------ #$Date: 2022-02-04 21:33:56 +0200 (Fri, 04 Feb 2022) $ #$Revision: 272658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708926.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_7708926 loop_ _publ_author_name 'Kajiwara, Yuu' 'Miyata, Seiya' 'Nakai, Hidetaka' _publ_section_title ; Unusual motion of the n-methoxypropyl moiety observed in the photochromic crystals of an organorhodium dithionite complex with n-methoxypropyltetramethylcyclopentadienyl ligands. ; _journal_issue 1 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 48 _journal_page_last 52 _journal_paper_doi 10.1039/d1dt03347f _journal_volume 51 _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 93.949(3) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 15.0360(6) _cell_length_b 19.5219(8) _cell_length_c 10.5714(4) _cell_measurement_reflns_used 7951 _cell_measurement_temperature 296 _cell_measurement_theta_max 30.65 _cell_measurement_theta_min 3.42 _cell_volume 3095.7(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 0.999 _diffrn_measured_fraction_theta_max 0.908 _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 0.0271 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.908 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 16413 _diffrn_reflns_point_group_measured_fraction_full 0.908 _diffrn_reflns_point_group_measured_fraction_max 0.774 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.173 _diffrn_reflns_theta_min 2.510 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.237 _exptl_absorpt_correction_T_max 0.884 _exptl_absorpt_correction_T_min 0.853 _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 1.606 _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 0.92 _refine_diff_density_min -0.53 _refine_ls_abs_structure_details ; Flack x determined using 2715 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.05(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 353 _refine_ls_number_reflns 7740 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0399 _refine_ls_R_factor_gt 0.0331 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.6451P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0791 _refine_ls_wR_factor_ref 0.0825 _reflns_Friedel_coverage 0.702 _reflns_Friedel_fraction_full 0.818 _reflns_Friedel_fraction_max 0.639 _reflns_number_gt 6972 _reflns_number_total 7740 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d1dt03347f2.cif _cod_data_source_block sample7 _cod_depositor_comments 'Adding full bibliography for 7708925--7708931.cif.' _cod_database_code 7708926 _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL sample7 CELL 0.71075 15.03600 19.52190 10.57140 90.00000 93.94900 90.00000 ZERR 4 0.00060 0.00080 0.00040 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 0.041600 3.645100 FVAR 0.21239 RH1 3 0.439154 0.143794 0.056763 11.00000 0.02993 0.03630 = 0.02747 -0.00115 0.00080 0.00419 RH2 3 0.514067 0.232510 -0.090982 11.00000 0.02853 0.04174 = 0.02834 0.00056 -0.00413 -0.00277 S1 4 0.313681 0.155144 -0.077604 11.00000 0.02996 0.05415 = 0.04107 0.00082 -0.00434 -0.00229 S2 4 0.380794 0.233284 -0.209542 11.00000 0.03451 0.05661 = 0.03672 0.00716 -0.01136 -0.00346 O1 5 0.291389 0.094913 -0.153591 11.00000 0.06042 0.06726 = 0.06192 -0.00406 -0.01120 -0.02139 O2 5 0.238831 0.188322 -0.024395 11.00000 0.03721 0.08577 = 0.07450 0.00620 0.00096 0.00933 O3 5 0.384563 0.201783 -0.333714 11.00000 0.05942 0.08672 = 0.03598 -0.00013 -0.01205 -0.01018 O4 5 0.331479 0.297208 -0.207592 11.00000 0.05869 0.06881 = 0.07089 0.01158 -0.01922 0.00930 O7 5 0.752675 -0.035685 0.101672 11.00000 0.09092 0.19063 = 0.13910 0.04668 0.04363 0.06907 O8 5 0.496043 0.547301 -0.172952 11.00000 0.09551 0.06681 = 0.12501 -0.00900 -0.02103 -0.00407 C1 1 0.531908 0.079350 0.183656 11.00000 0.04125 0.04447 = 0.03974 0.01056 0.00073 0.00781 C2 1 0.461477 0.037449 0.130333 11.00000 0.06830 0.03688 = 0.03808 0.00652 0.00202 -0.00096 C3 1 0.380341 0.061861 0.170437 11.00000 0.04773 0.08973 = 0.06444 0.03872 -0.00624 0.00007 C4 1 0.399282 0.119258 0.251030 11.00000 0.08021 0.08940 = 0.04411 0.02921 0.02939 0.04402 C5 1 0.492189 0.129215 0.259679 11.00000 0.09690 0.04211 = 0.02963 0.00120 -0.01626 0.00945 C6 1 0.628726 0.069058 0.170413 11.00000 0.04334 0.10275 = 0.08938 0.05703 0.01426 0.01838 AFIX 23 H6A 2 0.659369 0.112223 0.186638 11.00000 -1.20000 H6B 2 0.637472 0.055891 0.083668 11.00000 -1.20000 AFIX 0 C7 1 0.473565 -0.024931 0.050402 11.00000 0.17144 0.04511 = 0.07083 -0.00957 0.00864 -0.00515 AFIX 137 H7A 2 0.428814 -0.025495 -0.018892 11.00000 -1.20000 H7B 2 0.468017 -0.065303 0.101107 11.00000 -1.20000 H7C 2 0.531598 -0.023907 0.017849 11.00000 -1.20000 AFIX 0 C8 1 0.291991 0.029135 0.140731 11.00000 0.06756 0.19407 = 0.15711 0.12069 -0.02289 -0.05283 AFIX 137 H8A 2 0.292565 0.004958 0.061713 11.00000 -1.20000 H8B 2 0.246557 0.063751 0.134287 11.00000 -1.20000 H8C 2 0.279850 -0.002420 0.207027 11.00000 -1.20000 AFIX 0 C9 1 0.332115 0.156261 0.320418 11.00000 0.21304 0.20721 = 0.09517 0.07219 0.10015 0.16439 AFIX 137 H9A 2 0.358650 0.196538 0.359029 11.00000 -1.20000 H9B 2 0.310953 0.127027 0.384908 11.00000 -1.20000 H9C 2 0.283088 0.169266 0.262414 11.00000 -1.20000 AFIX 0 C10 1 0.540390 0.180366 0.344526 11.00000 0.23876 0.07128 = 0.05928 -0.00004 -0.06926 -0.01894 AFIX 137 H10A 2 0.535971 0.167275 0.431402 11.00000 -1.20000 H10B 2 0.514138 0.224784 0.330508 11.00000 -1.20000 H10C 2 0.601997 0.181869 0.326123 11.00000 -1.20000 AFIX 0 C11 1 0.670671 0.014927 0.259316 11.00000 0.05120 0.10268 = 0.08533 0.04662 0.01243 0.02806 AFIX 23 H11A 2 0.675212 0.032444 0.345385 11.00000 -1.20000 H11B 2 0.632979 -0.025437 0.257303 11.00000 -1.20000 AFIX 0 C12 1 0.761687 -0.004231 0.221083 11.00000 0.05688 0.18764 = 0.13374 0.08741 0.02478 0.05592 AFIX 23 H12A 2 0.798572 0.036388 0.217370 11.00000 -1.20000 H12B 2 0.790025 -0.035445 0.282849 11.00000 -1.20000 AFIX 0 C13 1 0.830646 -0.053674 0.048727 11.00000 0.11207 0.45317 = 0.14665 0.11659 0.06102 0.14039 AFIX 137 H13A 2 0.866595 -0.081004 0.107903 11.00000 -1.20000 H13B 2 0.862770 -0.013023 0.028778 11.00000 -1.20000 H13C 2 0.816855 -0.079520 -0.027362 11.00000 -1.20000 AFIX 0 C14 1 0.577891 0.334347 -0.103889 11.00000 0.03583 0.04786 = 0.06157 -0.00787 -0.00419 -0.00597 C15 1 0.580436 0.300583 -0.225425 11.00000 0.03758 0.06016 = 0.04415 0.00481 -0.00373 -0.00586 C16 1 0.633839 0.240354 -0.208088 11.00000 0.04180 0.05363 = 0.04184 0.00607 0.00952 -0.01279 C17 1 0.666747 0.238452 -0.077940 11.00000 0.03278 0.05074 = 0.03974 0.00587 0.00338 -0.00580 C18 1 0.632889 0.295939 -0.013804 11.00000 0.02983 0.06075 = 0.04228 -0.00322 -0.00579 -0.01027 C19 1 0.537166 0.402193 -0.083118 11.00000 0.03454 0.04925 = 0.11575 -0.01352 0.00162 -0.00283 AFIX 23 H19A 2 0.522819 0.405991 0.004671 11.00000 -1.20000 H19B 2 0.482113 0.406200 -0.136075 11.00000 -1.20000 AFIX 0 C20 1 0.540630 0.324454 -0.349163 11.00000 0.07272 0.07913 = 0.05944 0.02317 -0.01102 -0.01647 AFIX 137 H20A 2 0.513948 0.286393 -0.395054 11.00000 -1.20000 H20B 2 0.586185 0.344219 -0.397009 11.00000 -1.20000 H20C 2 0.495867 0.358277 -0.335903 11.00000 -1.20000 AFIX 0 C21 1 0.659714 0.193554 -0.311227 11.00000 0.08524 0.06867 = 0.05937 -0.00684 0.02921 -0.01238 AFIX 137 H21A 2 0.685829 0.152648 -0.274508 11.00000 -1.20000 H21B 2 0.702178 0.216128 -0.360718 11.00000 -1.20000 H21C 2 0.607756 0.181824 -0.364710 11.00000 -1.20000 AFIX 0 C22 1 0.734170 0.188891 -0.023140 11.00000 0.03614 0.07970 = 0.08120 0.02233 0.00902 -0.00147 AFIX 137 H22A 2 0.739109 0.193336 0.067511 11.00000 -1.20000 H22B 2 0.790889 0.198285 -0.055905 11.00000 -1.20000 H22C 2 0.715967 0.143110 -0.045706 11.00000 -1.20000 AFIX 0 C23 1 0.657097 0.315479 0.119538 11.00000 0.03748 0.11697 = 0.05695 -0.03548 -0.00717 -0.00766 AFIX 137 H23A 2 0.714395 0.337385 0.125068 11.00000 -1.20000 H23B 2 0.659382 0.275211 0.171786 11.00000 -1.20000 H23C 2 0.613203 0.346505 0.148175 11.00000 -1.20000 AFIX 0 C24 1 0.601259 0.461490 -0.114942 11.00000 0.04568 0.06312 = 0.15750 -0.02204 0.00616 -0.00252 AFIX 23 H24A 2 0.658345 0.454589 -0.068172 11.00000 -1.20000 H24B 2 0.611043 0.459934 -0.204639 11.00000 -1.20000 AFIX 0 C25 1 0.566540 0.529837 -0.083811 11.00000 0.06949 0.05520 = 0.14116 -0.01922 -0.00442 -0.01385 AFIX 23 H25A 2 0.545349 0.529304 0.000799 11.00000 -1.20000 H25B 2 0.613735 0.563621 -0.085686 11.00000 -1.20000 AFIX 0 C26 1 0.464467 0.611486 -0.151146 11.00000 0.12384 0.06576 = 0.10683 0.00278 -0.01954 -0.00133 AFIX 137 H26A 2 0.513082 0.643468 -0.146406 11.00000 -1.20000 H26B 2 0.436020 0.611829 -0.072588 11.00000 -1.20000 H26C 2 0.422095 0.624297 -0.219109 11.00000 -1.20000 AFIX 0 C27 1 0.503198 0.127747 -0.105434 11.00000 0.04023 0.04545 = 0.02838 -0.00236 0.00344 -0.00057 AFIX 23 H27A 2 0.465755 0.111271 -0.177446 11.00000 -1.20000 H27B 2 0.558964 0.102785 -0.094217 11.00000 -1.20000 AFIX 0 C28 1 0.437772 0.248951 0.060140 11.00000 0.04063 0.03855 = 0.03690 -0.00565 -0.00056 0.00223 AFIX 23 H28A 2 0.468812 0.269727 0.133945 11.00000 -1.20000 H28B 2 0.380111 0.269881 0.039287 11.00000 -1.20000 AFIX 0 HKLF 4 REM sample7 REM R1 = 0.0331 for 6972 Fo > 4sig(Fo) and 0.0399 for all 7740 data REM 353 parameters refined using 2 restraints END WGHT 0.0415 3.6315 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.917, deepest hole -0.530, 1-sigma level 0.088 Q1 1 0.4869 0.2663 -0.0816 11.00000 0.05 0.87 Q2 1 0.5389 0.2671 -0.0944 11.00000 0.05 0.81 Q3 1 0.5152 0.0563 -0.0872 11.00000 0.05 0.78 Q4 1 0.4404 0.3178 0.0572 11.00000 0.05 0.77 Q5 1 0.3604 0.2305 0.2020 11.00000 0.05 0.76 ; _shelx_res_checksum 4032 _shelx_hkl_file ; 0 0 2 969.67 24.57 0 0 -2 1254.40 31.69 0 0 3 0.25 0.67 0 0 -3 0.47 0.68 0 0 -4 773.53 20.02 0 0 -5 -0.89 1.17 0 0 6 1152.73 30.01 0 0 -6 1249.59 32.26 0 0 7 -3.80 2.44 0 0 -7 -2.03 1.83 0 0 8 1591.11 41.46 0 0 -8 1636.75 42.33 0 0 9 -2.17 3.49 0 0 -9 -0.63 1.91 0 0 10 -4.12 4.01 0 0 -10 1.18 2.02 0 0 11 -3.26 4.79 0 0 -11 -2.15 2.22 0 0 12 164.87 8.20 0 0 -12 164.14 6.31 0 0 13 -3.00 6.15 0 0 -13 -3.51 2.91 0 0 14 208.38 10.27 0 0 -14 212.85 8.01 0 2 -1 2872.95 69.21 0 2 -1 2598.80 69.29 0 -2 2 2193.53 55.22 0 2 -2 2459.51 60.31 0 -2 -2 2321.55 60.38 0 -2 3 95.93 2.89 0 2 3 86.40 2.90 0 -2 -3 121.94 3.69 0 2 4 169.09 5.04 0 -2 4 168.60 4.99 0 2 -4 151.39 4.46 0 -2 -4 159.48 4.69 0 -2 5 616.88 16.54 0 2 5 631.15 16.57 0 2 -5 632.44 16.52 0 -2 -5 627.76 16.71 0 -2 6 487.60 13.05 0 2 6 458.91 12.95 0 -2 -6 467.32 12.93 0 2 -6 474.91 12.72 0 -2 7 441.84 12.45 0 2 -7 455.11 12.40 0 -2 -7 443.19 12.58 0 -2 8 665.03 18.30 0 -2 -8 678.42 18.45 0 2 -8 674.33 18.22 0 -2 9 243.67 8.22 0 2 -9 244.75 7.66 0 -2 -9 242.06 7.85 0 2 10 117.15 6.34 0 -2 10 116.36 5.73 0 -2 -10 120.19 4.96 0 2 -10 126.85 4.92 0 -2 11 48.76 5.00 0 2 11 47.32 5.71 0 -2 -11 63.75 3.68 0 2 -11 55.92 3.47 0 2 12 47.63 2.16 0 2 12 54.83 6.51 0 -2 12 60.17 5.91 0 -2 -12 57.81 3.80 0 2 -12 60.62 3.73 0 2 13 40.18 1.89 0 2 13 60.28 7.73 0 2 13 64.15 7.11 0 -2 13 56.85 6.44 0 -2 -13 68.73 4.28 0 2 -13 62.33 4.04 0 2 14 47.78 7.57 0 -2 14 53.04 6.75 0 2 -14 54.15 4.08 0 -2 -14 52.28 4.31 0 -2 -15 42.28 4.48 0 4 0 328.04 8.53 0 -4 0 345.41 8.60 0 -4 1 702.96 18.08 0 4 -1 663.65 17.07 0 -4 2 714.23 18.49 0 4 -2 770.51 19.33 0 4 -2 737.34 19.14 0 -4 3 2177.73 55.26 0 4 -3 2117.74 52.56 0 -4 -3 1998.14 52.71 0 4 -3 2112.18 52.72 0 4 4 682.77 18.10 0 -4 4 689.50 17.89 0 -4 -4 696.55 18.32 0 4 5 579.87 15.76 0 -4 5 594.55 15.64 0 -4 -5 586.66 15.71 0 4 6 391.43 11.06 0 -4 6 386.84 10.88 0 4 -6 392.30 10.70 0 -4 -6 392.13 11.08 0 -4 7 448.28 12.68 0 4 7 459.44 12.85 0 4 -7 442.17 12.12 0 -4 -7 440.32 12.48 0 4 8 249.64 6.59 0 -4 8 246.75 6.50 0 4 -8 229.01 7.00 0 -4 -8 234.99 7.45 0 4 9 35.21 1.29 0 -4 9 57.97 3.60 0 4 -9 63.31 3.13 0 -4 -9 57.45 3.44 0 -4 10 428.12 12.95 0 -4 -10 456.33 13.28 0 4 -10 448.72 12.89 0 -4 11 0.69 4.07 0 4 -11 12.63 2.43 0 -4 -11 3.80 2.66 0 -4 12 24.73 4.71 0 -4 -12 24.32 3.13 0 4 -12 23.82 2.75 0 -4 13 40.73 8.31 0 -4 13 34.91 7.40 0 4 13 30.71 7.32 0 4 -13 39.37 3.38 0 -4 -13 37.86 3.69 0 4 -14 3.13 2.81 0 -4 -14 -3.75 3.55 0 -4 -15 7.95 3.80 0 6 0 46.76 1.79 0 6 0 40.69 1.78 0 -6 1 715.80 18.44 0 6 1 703.89 18.42 0 6 -1 726.14 18.83 0 -6 2 1345.60 34.45 0 6 -2 1351.47 34.13 0 6 -2 1318.32 34.04 0 -6 3 864.53 22.60 0 6 -3 821.51 18.62 0 6 -3 812.85 18.35 0 -6 4 470.51 12.96 0 -6 4 487.72 13.17 0 6 -4 480.51 12.57 0 -6 -4 444.54 12.84 0 6 -4 486.97 12.81 0 -6 5 816.94 21.73 0 6 5 799.89 21.51 0 -6 5 816.78 21.46 0 -6 -5 814.65 21.62 0 6 6 23.67 2.37 0 -6 6 26.99 3.38 0 -6 6 25.34 2.32 0 -6 -6 29.60 2.12 0 -6 7 23.87 3.81 0 -6 7 19.63 2.74 0 6 7 20.62 2.59 0 -6 -7 22.30 2.23 0 6 -7 24.37 1.81 0 -6 8 111.71 4.42 0 -6 8 121.47 5.38 0 6 8 115.60 5.00 0 -6 8 112.01 6.36 0 -6 -8 106.62 4.51 0 6 -8 106.73 3.99 0 6 9 266.66 9.85 0 -6 9 286.47 9.77 0 6 9 285.69 9.26 0 -6 9 288.51 10.44 0 6 -9 276.70 8.35 0 -6 -9 282.16 8.99 0 -6 10 255.30 9.38 0 -6 10 239.62 10.23 0 6 10 240.06 8.62 0 6 10 245.58 9.64 0 6 -10 250.37 7.90 0 -6 -10 256.08 8.55 0 -6 11 106.58 7.15 0 -6 11 101.44 8.17 0 6 -11 100.27 4.37 0 -6 -11 103.84 5.03 0 -6 12 22.68 7.65 0 -6 12 29.89 6.59 0 6 -12 25.14 2.83 0 -6 -12 24.40 3.45 0 -6 13 -2.49 8.38 0 -6 13 3.81 6.65 0 -6 -13 -1.92 3.23 0 6 -13 5.91 2.64 0 -6 -14 -1.28 3.34 0 8 0 570.25 15.03 0 8 0 563.36 14.96 0 -8 1 695.80 18.48 0 8 1 710.54 18.46 0 8 -1 712.42 18.68 0 8 2 384.79 10.63 0 -8 2 382.98 10.64 0 8 -2 403.88 11.08 0 -8 3 993.38 26.02 0 8 -3 1001.30 26.26 0 8 -3 1040.26 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78.78 4.60 -7 17 2 64.35 2.60 -7 17 2 78.17 6.41 7 17 -1 3.16 4.30 7 -17 -1 2.40 2.48 7 17 -1 -1.97 1.41 7 17 -1 2.58 3.21 -7 17 1 6.83 5.50 -7 17 1 3.21 1.23 7 -17 0 524.73 14.90 7 17 0 510.40 15.20 7 17 0 511.84 14.75 7 17 0 485.29 13.10 7 17 1 21.85 3.53 7 -17 1 27.07 3.24 7 17 1 27.23 5.30 -7 -17 -1 28.33 2.72 7 17 2 158.17 7.95 7 17 2 150.32 6.82 7 -17 2 174.62 6.68 -7 -17 -2 180.95 6.44 7 17 3 10.40 3.13 7 17 3 11.56 5.88 7 -17 3 13.36 2.87 -7 -17 -3 13.96 2.66 7 17 4 16.41 6.33 7 -17 4 6.42 2.69 7 -17 4 11.82 4.78 7 17 4 10.00 3.14 -7 -17 -4 8.43 2.58 -7 17 -4 7.48 2.63 7 17 5 8.67 6.62 7 -17 5 12.39 5.50 7 17 5 9.11 4.26 -7 -17 -5 15.52 2.96 -7 -17 -5 10.95 3.91 -7 17 -5 13.26 2.87 7 17 6 115.21 6.73 7 -17 6 128.24 7.72 -7 17 -6 134.78 6.17 -7 17 -6 129.92 5.47 -7 -17 -6 137.04 5.99 7 -17 7 15.99 6.82 7 17 7 17.95 5.95 -7 17 -7 21.58 3.65 -7 17 -7 22.22 3.26 -7 -17 -7 16.92 3.65 7 17 8 119.27 7.89 7 -17 8 129.34 9.01 -7 17 -8 128.63 6.10 -7 17 -8 137.51 6.56 -7 -17 -8 139.12 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109.01 8.86 -10 -10 10 95.60 4.88 -10 10 9 64.80 3.78 -10 -10 9 66.89 3.29 -10 -10 9 61.72 3.83 -10 10 9 71.37 3.56 -10 -10 9 70.84 7.61 -10 10 9 76.20 4.86 -10 -10 8 159.91 8.53 -10 10 8 137.22 5.20 -10 -10 8 137.48 5.24 -10 -10 8 128.54 4.69 -10 10 8 147.80 5.30 -10 10 8 146.17 6.22 -10 10 7 76.69 3.71 -10 -10 7 69.43 2.88 -10 10 7 78.50 4.72 -10 -10 7 82.67 6.48 -10 10 7 73.68 3.32 -10 -10 7 68.09 3.33 10 10 -6 71.81 4.26 -10 10 6 64.38 4.28 -10 -10 6 61.67 2.89 -10 10 6 69.46 2.84 -10 -10 6 68.59 2.53 -10 10 6 74.94 3.62 -10 -10 6 64.39 5.89 10 10 -5 13.96 2.76 -10 10 5 16.83 2.47 -10 -10 5 15.66 4.40 -10 10 5 18.45 3.33 -10 10 5 15.24 1.26 10 10 -4 151.70 6.17 10 -10 -4 149.06 5.65 -10 10 4 154.45 6.13 -10 -10 4 152.31 7.02 10 10 -3 170.85 6.48 10 -10 -3 166.37 6.19 -10 -10 3 189.30 7.17 -10 -10 3 145.55 4.26 10 -10 -2 384.58 11.58 10 10 -2 381.18 11.78 -10 -10 2 367.59 8.61 -10 -10 2 287.67 7.97 10 -10 -1 90.59 4.18 10 10 -1 87.51 4.43 -10 -10 1 79.53 2.59 -10 -10 1 101.26 3.39 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33.76 4.01 -10 10 -10 40.56 4.06 10 -10 11 26.80 9.12 10 -10 11 20.92 3.84 10 10 11 19.22 7.60 10 -10 12 52.69 10.19 -10 -12 12 3.62 3.42 -10 12 12 5.32 4.71 -10 12 11 18.95 4.74 -10 12 11 12.19 3.30 -10 -12 11 13.39 3.33 -10 -12 10 8.58 3.00 -10 12 10 8.49 4.64 -10 12 10 4.74 2.87 -10 -12 10 8.13 8.21 -10 12 9 183.64 7.88 -10 -12 9 183.71 6.47 -10 12 9 180.81 6.46 -10 -12 9 177.15 10.39 -10 12 8 -3.12 4.28 -10 12 8 1.89 2.11 -10 -12 8 -1.03 6.87 -10 -12 7 134.93 8.47 -10 12 7 149.08 6.66 -10 12 7 132.87 4.74 10 12 -6 3.57 2.75 -10 12 6 5.71 3.97 -10 12 6 3.43 1.35 -10 -12 6 -1.43 5.71 10 12 -5 2.72 2.55 -10 12 5 4.24 3.64 -10 12 5 2.06 0.85 -10 -12 5 0.99 5.23 10 -12 -4 34.40 2.97 10 12 -4 36.46 3.49 -10 -12 4 39.22 5.64 -10 12 4 35.95 4.25 10 12 -3 433.49 13.41 10 -12 -3 442.92 13.03 10 12 -2 15.82 3.09 10 -12 -2 8.81 2.69 -10 -12 2 6.18 1.58 10 -12 -1 519.98 15.27 10 12 -1 527.35 15.54 -10 -12 1 505.35 13.75 10 12 0 2.01 2.76 10 -12 0 8.34 2.35 -10 -12 0 7.46 1.77 10 12 1 25.49 3.17 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42.25 2.92 11 5 -5 550.86 15.72 -11 -5 5 524.35 13.84 -11 5 5 498.85 12.61 -11 5 5 532.14 13.68 -11 5 5 521.05 13.19 11 5 -4 66.40 3.59 -11 5 4 76.23 4.04 -11 5 4 67.44 2.69 -11 -5 4 66.80 3.90 11 5 -3 319.31 9.77 -11 5 3 328.65 10.19 -11 -5 3 321.52 10.01 11 5 -2 42.42 2.84 -11 5 2 41.30 3.51 11 5 -1 1.93 1.82 11 -5 -1 2.42 1.76 -11 5 1 1.40 3.09 -11 -5 1 3.15 3.47 -11 -5 1 3.92 0.44 11 5 0 28.47 2.42 11 -5 0 21.80 0.96 -11 -5 0 25.72 4.10 11 5 1 194.50 6.72 11 -5 1 199.75 5.52 -11 -5 -1 201.93 7.76 -11 -5 -1 203.49 6.55 11 5 2 265.11 8.37 11 -5 2 251.27 8.42 -11 -5 -2 234.96 8.76 -11 -5 -2 261.67 7.88 -11 -5 -2 243.73 7.47 11 -5 3 823.88 22.63 -11 -5 -3 819.01 22.39 -11 5 -3 825.77 22.23 -11 -5 -3 833.39 22.68 -11 -5 -3 823.99 22.04 11 -5 4 132.58 5.45 -11 -5 -4 136.41 6.56 -11 -5 -4 136.33 5.37 -11 5 -4 131.58 5.21 -11 -5 -4 129.13 4.99 11 -5 5 27.43 2.86 -11 -5 -5 32.83 2.77 -11 5 -5 32.47 2.96 -11 -5 -5 32.77 3.08 -11 -5 -5 39.18 4.90 11 -5 6 14.01 2.60 -11 5 -6 10.68 2.51 -11 -5 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-19 7 -4 26.12 3.81 -19 -7 -4 24.19 4.08 -19 -7 -4 23.24 9.10 19 7 5 27.98 4.62 -19 -7 -5 33.99 9.60 -19 7 -5 24.22 4.01 -19 -7 -5 30.58 3.98 -19 9 6 13.75 4.28 19 9 -5 47.78 4.65 -19 9 5 49.43 5.13 19 9 -4 12.61 3.97 19 9 -3 68.20 5.07 19 9 -2 25.99 4.07 19 9 -1 7.08 3.66 -19 -9 1 9.09 8.58 19 9 0 20.21 3.87 -19 -9 0 21.28 3.17 -19 -9 0 25.10 8.69 19 9 1 23.41 3.99 -19 -9 -1 21.25 8.97 -19 -9 -1 21.97 3.42 19 9 2 16.19 4.04 -19 -9 -2 11.27 3.52 -19 9 -2 8.91 3.59 -19 -9 -2 12.27 9.23 19 9 3 90.21 5.81 -19 -9 -3 89.38 5.29 -19 9 -3 72.26 5.23 -19 -9 -3 75.20 10.32 19 9 4 33.24 4.68 -19 -9 -4 48.39 4.66 -19 9 -4 34.24 4.31 -19 -9 -4 34.97 9.59 19 11 -4 89.81 5.82 19 11 -3 16.31 4.35 19 11 -2 25.08 4.35 19 11 -1 -1.34 4.11 19 11 0 -5.15 4.13 19 11 1 7.11 3.88 19 11 2 77.41 5.71 -19 11 -2 67.53 5.13 -19 -11 -2 72.74 4.85 -19 -11 -3 47.71 4.60 -20 0 -3 4.00 3.47 -20 -2 -2 62.12 4.47 -20 -2 -3 71.34 5.29 -20 -2 -3 70.27 5.01 -20 -2 -4 93.71 5.61 -20 -4 2 19.40 3.07 -20 -4 1 2.54 2.87 -20 -4 0 81.37 4.73 -20 4 0 72.46 4.36 -20 -4 -1 10.20 3.38 -20 -4 -1 10.35 2.99 -20 -4 -2 37.16 3.86 -20 -4 -2 42.71 4.28 -20 -4 -3 32.70 4.29 -20 -4 -3 31.77 4.03 -20 -4 -4 12.46 3.76 20 6 -3 2.11 3.26 20 6 -2 34.28 3.94 20 6 -1 28.88 3.88 20 6 0 30.07 3.84 -20 -6 0 21.05 3.06 -20 -6 0 28.78 3.51 20 6 1 37.55 4.16 -20 -6 -1 39.54 4.00 -20 -6 -1 35.17 3.53 -20 6 -1 34.75 3.64 20 6 2 15.69 3.77 -20 -6 -2 17.87 3.28 -20 -6 -2 18.01 3.82 -20 6 -2 19.70 3.36 -20 -6 -3 1.87 3.69 20 8 -4 40.46 4.41 20 8 -3 1.69 3.50 20 8 -2 19.66 3.98 20 8 -1 19.66 3.80 20 8 0 3.66 3.61 20 8 1 61.23 4.89 -20 8 -1 43.32 4.23 -20 -8 -1 44.29 4.07 20 8 2 25.30 4.36 -20 -8 -2 26.78 3.92 -20 8 -2 23.37 3.93 20 8 3 0.15 3.85 -20 -8 -3 2.48 3.62 20 10 -4 57.38 5.32 20 10 -3 31.34 4.66 20 10 -2 22.02 4.30 20 10 -1 -2.91 4.15 20 10 0 -6.27 4.11 20 10 1 11.38 4.14 -20 10 -1 5.71 3.73 -20 10 -2 38.62 4.58 -21 -1 -2 18.62 3.66 -21 -3 0 2.26 3.36 -21 -3 -1 69.80 5.01 -21 -3 -2 39.75 4.47 -21 -3 -2 33.53 4.15 -21 -3 -3 17.36 3.91 -21 -5 -1 72.60 5.02 -21 -5 -2 7.51 3.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 68757 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 0.43915(3) 0.14379(2) 0.05676(3) 0.03129(9) Uani 1 1 d . . . . . Rh2 Rh 0.51407(2) 0.23251(2) -0.09098(3) 0.03315(10) Uani 1 1 d . . . . . S1 S 0.31368(9) 0.15514(8) -0.07760(14) 0.0420(3) Uani 1 1 d . . . . . S2 S 0.38079(9) 0.23328(8) -0.20954(13) 0.0433(3) Uani 1 1 d . . . . . O1 O 0.2914(4) 0.0949(3) -0.1536(5) 0.0639(13) Uani 1 1 d . . . . . O2 O 0.2388(3) 0.1883(3) -0.0244(6) 0.0660(14) Uani 1 1 d . . . . . O3 O 0.3846(3) 0.2018(3) -0.3337(4) 0.0614(13) Uani 1 1 d . . . . . O4 O 0.3315(4) 0.2972(3) -0.2076(6) 0.0672(14) Uani 1 1 d . . . . . O7 O 0.7527(6) -0.0357(6) 0.1017(11) 0.139(4) Uani 1 1 d . . . . . O8 O 0.4960(5) 0.5473(3) -0.1730(8) 0.097(2) Uani 1 1 d . . . . . C1 C 0.5319(4) 0.0793(3) 0.1837(5) 0.0419(12) Uani 1 1 d . . . . . C2 C 0.4615(5) 0.0374(3) 0.1303(6) 0.0478(14) Uani 1 1 d . . . . . C3 C 0.3803(5) 0.0619(5) 0.1704(8) 0.068(2) Uani 1 1 d . . . . . C4 C 0.3993(6) 0.1193(5) 0.2510(7) 0.070(2) Uani 1 1 d . . . . . C5 C 0.4922(6) 0.1292(3) 0.2597(6) 0.0572(18) Uani 1 1 d . . . . . C6 C 0.6287(5) 0.0691(5) 0.1704(10) 0.078(3) Uani 1 1 d . . . . . H6A H 0.6594 0.1122 0.1866 0.094 Uiso 1 1 calc R U . . . H6B H 0.6375 0.0559 0.0837 0.094 Uiso 1 1 calc R U . . . C7 C 0.4736(9) -0.0249(4) 0.0504(10) 0.096(4) Uani 1 1 d . . . . . H7A H 0.4288 -0.0255 -0.0189 0.115 Uiso 1 1 calc R U . . . H7B H 0.4680 -0.0653 0.1011 0.115 Uiso 1 1 calc R U . . . H7C H 0.5316 -0.0239 0.0178 0.115 Uiso 1 1 calc R U . . . C8 C 0.2920(7) 0.0291(9) 0.1407(14) 0.141(7) Uani 1 1 d . . . . . H8A H 0.2926 0.0050 0.0617 0.169 Uiso 1 1 calc R U . . . H8B H 0.2466 0.0638 0.1343 0.169 Uiso 1 1 calc R U . . . H8C H 0.2798 -0.0024 0.2070 0.169 Uiso 1 1 calc R U . . . C9 C 0.3321(12) 0.1563(9) 0.3204(12) 0.168(9) Uani 1 1 d . . . . . H9A H 0.3586 0.1965 0.3590 0.201 Uiso 1 1 calc R U . . . H9B H 0.3110 0.1270 0.3849 0.201 Uiso 1 1 calc R U . . . H9C H 0.2831 0.1693 0.2624 0.201 Uiso 1 1 calc R U . . . C10 C 0.5404(12) 0.1804(5) 0.3445(9) 0.127(6) Uani 1 1 d . . . . . H10A H 0.5360 0.1673 0.4314 0.152 Uiso 1 1 calc R U . . . H10B H 0.5141 0.2248 0.3305 0.152 Uiso 1 1 calc R U . . . H10C H 0.6020 0.1819 0.3261 0.152 Uiso 1 1 calc R U . . . C11 C 0.6707(5) 0.0149(5) 0.2593(9) 0.079(3) Uani 1 1 d . . . . . H11A H 0.6752 0.0324 0.3454 0.095 Uiso 1 1 calc R U . . . H11B H 0.6330 -0.0254 0.2573 0.095 Uiso 1 1 calc R U . . . C12 C 0.7617(7) -0.0042(9) 0.2211(14) 0.125(6) Uani 1 1 d . . . . . H12A H 0.7986 0.0364 0.2174 0.150 Uiso 1 1 calc R U . . . H12B H 0.7900 -0.0354 0.2828 0.150 Uiso 1 1 calc R U . . . C13 C 0.8306(11) -0.0537(16) 0.0487(18) 0.235(16) Uani 1 1 d . . . . . H13A H 0.8666 -0.0810 0.1079 0.282 Uiso 1 1 calc R U . . . H13B H 0.8628 -0.0130 0.0288 0.282 Uiso 1 1 calc R U . . . H13C H 0.8169 -0.0795 -0.0274 0.282 Uiso 1 1 calc R U . . . C14 C 0.5779(4) 0.3343(3) -0.1039(7) 0.0488(14) Uani 1 1 d . . . . . C15 C 0.5804(4) 0.3006(4) -0.2254(6) 0.0476(14) Uani 1 1 d . . . . . C16 C 0.6338(4) 0.2404(3) -0.2081(6) 0.0454(13) Uani 1 1 d . . . . . C17 C 0.6667(4) 0.2385(3) -0.0779(6) 0.0410(11) Uani 1 1 d . . . . . C18 C 0.6329(4) 0.2959(3) -0.0138(6) 0.0447(13) Uani 1 1 d . . . . . C19 C 0.5372(4) 0.4022(4) -0.0831(10) 0.067(2) Uani 1 1 d . . . . . H19A H 0.5228 0.4060 0.0047 0.080 Uiso 1 1 calc R U . . . H19B H 0.4821 0.4062 -0.1361 0.080 Uiso 1 1 calc R U . . . C20 C 0.5406(6) 0.3245(5) -0.3492(8) 0.071(2) Uani 1 1 d . . . . . H20A H 0.5139 0.2864 -0.3951 0.085 Uiso 1 1 calc R U . . . H20B H 0.5862 0.3442 -0.3970 0.085 Uiso 1 1 calc R U . . . H20C H 0.4959 0.3583 -0.3359 0.085 Uiso 1 1 calc R U . . . C21 C 0.6597(7) 0.1936(4) -0.3112(8) 0.070(2) Uani 1 1 d . . . . . H21A H 0.6858 0.1526 -0.2745 0.084 Uiso 1 1 calc R U . . . H21B H 0.7022 0.2161 -0.3607 0.084 Uiso 1 1 calc R U . . . H21C H 0.6078 0.1818 -0.3647 0.084 Uiso 1 1 calc R U . . . C22 C 0.7342(5) 0.1889(5) -0.0231(9) 0.065(2) Uani 1 1 d . . . . . H22A H 0.7391 0.1933 0.0675 0.079 Uiso 1 1 calc R U . . . H22B H 0.7909 0.1983 -0.0559 0.079 Uiso 1 1 calc R U . . . H22C H 0.7160 0.1431 -0.0457 0.079 Uiso 1 1 calc R U . . . C23 C 0.6571(5) 0.3155(5) 0.1195(8) 0.071(2) Uani 1 1 d . . . . . H23A H 0.7144 0.3374 0.1251 0.085 Uiso 1 1 calc R U . . . H23B H 0.6594 0.2752 0.1718 0.085 Uiso 1 1 calc R U . . . H23C H 0.6132 0.3465 0.1482 0.085 Uiso 1 1 calc R U . . . C24 C 0.6013(5) 0.4615(4) -0.1149(13) 0.089(3) Uani 1 1 d . . . . . H24A H 0.6583 0.4546 -0.0682 0.107 Uiso 1 1 calc R U . . . H24B H 0.6110 0.4599 -0.2046 0.107 Uiso 1 1 calc R U . . . C25 C 0.5665(7) 0.5298(4) -0.0838(13) 0.089(3) Uani 1 1 d . . . . . H25A H 0.5453 0.5293 0.0008 0.107 Uiso 1 1 calc R U . . . H25B H 0.6137 0.5636 -0.0857 0.107 Uiso 1 1 calc R U . . . C26 C 0.4645(9) 0.6115(5) -0.1511(12) 0.100(3) Uani 1 1 d . . . . . H26A H 0.5131 0.6435 -0.1464 0.120 Uiso 1 1 calc R U . . . H26B H 0.4360 0.6118 -0.0726 0.120 Uiso 1 1 calc R U . . . H26C H 0.4221 0.6243 -0.2191 0.120 Uiso 1 1 calc R U . . . C27 C 0.5032(4) 0.1277(3) -0.1054(6) 0.0380(12) Uani 1 1 d . . . . . H27A H 0.4658 0.1113 -0.1774 0.046 Uiso 1 1 calc R U . . . H27B H 0.5590 0.1028 -0.0942 0.046 Uiso 1 1 calc R U . . . C28 C 0.4378(5) 0.2490(3) 0.0601(7) 0.0388(10) Uani 1 1 d . . . . . H28A H 0.4688 0.2697 0.1339 0.047 Uiso 1 1 calc R U . . . H28B H 0.3801 0.2699 0.0393 0.047 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 0.02993(16) 0.03630(17) 0.02747(16) -0.00115(16) 0.00080(12) 0.00419(15) Rh2 0.02853(16) 0.0417(2) 0.02834(16) 0.00056(16) -0.00413(12) -0.00277(15) S1 0.0300(6) 0.0541(8) 0.0411(7) 0.0008(6) -0.0043(5) -0.0023(5) S2 0.0345(6) 0.0566(8) 0.0367(6) 0.0072(6) -0.0114(5) -0.0035(6) O1 0.060(3) 0.067(3) 0.062(3) -0.004(3) -0.011(2) -0.021(3) O2 0.037(2) 0.086(4) 0.075(3) 0.006(3) 0.001(2) 0.009(2) O3 0.059(3) 0.087(4) 0.036(2) 0.000(2) -0.012(2) -0.010(2) O4 0.059(3) 0.069(3) 0.071(3) 0.012(3) -0.019(3) 0.009(2) O7 0.091(6) 0.191(11) 0.139(8) 0.047(8) 0.044(6) 0.069(6) O8 0.096(5) 0.067(4) 0.125(6) -0.009(4) -0.021(4) -0.004(3) C1 0.041(3) 0.044(3) 0.040(3) 0.011(2) 0.001(2) 0.008(2) C2 0.068(4) 0.037(3) 0.038(3) 0.007(2) 0.002(3) -0.001(3) C3 0.048(4) 0.090(6) 0.064(5) 0.039(4) -0.006(3) 0.000(4) C4 0.080(5) 0.089(6) 0.044(3) 0.029(4) 0.029(3) 0.044(5) C5 0.097(5) 0.042(3) 0.030(3) 0.001(2) -0.016(3) 0.009(3) C6 0.043(4) 0.103(6) 0.089(6) 0.057(5) 0.014(4) 0.018(4) C7 0.171(12) 0.045(4) 0.071(5) -0.010(4) 0.009(7) -0.005(5) C8 0.068(6) 0.194(15) 0.157(12) 0.121(12) -0.023(7) -0.053(8) C9 0.213(17) 0.207(15) 0.095(8) 0.072(10) 0.100(10) 0.164(15) C10 0.239(17) 0.071(6) 0.059(5) 0.000(5) -0.069(8) -0.019(8) C11 0.051(4) 0.103(6) 0.085(6) 0.047(5) 0.012(4) 0.028(4) C12 0.057(5) 0.188(14) 0.134(11) 0.087(11) 0.025(6) 0.056(7) C13 0.112(12) 0.45(4) 0.147(15) 0.12(2) 0.061(11) 0.140(19) C14 0.036(3) 0.048(3) 0.062(4) -0.008(3) -0.004(3) -0.006(2) C15 0.038(3) 0.060(4) 0.044(3) 0.005(3) -0.004(2) -0.006(3) C16 0.042(3) 0.054(3) 0.042(3) 0.006(3) 0.010(2) -0.013(2) C17 0.033(2) 0.051(3) 0.040(3) 0.006(2) 0.003(2) -0.006(2) C18 0.030(2) 0.061(3) 0.042(3) -0.003(3) -0.006(2) -0.010(2) C19 0.035(3) 0.049(4) 0.116(7) -0.014(4) 0.002(4) -0.003(3) C20 0.073(5) 0.079(5) 0.059(4) 0.023(4) -0.011(4) -0.016(4) C21 0.085(6) 0.069(5) 0.059(4) -0.007(4) 0.029(4) -0.012(4) C22 0.036(3) 0.080(5) 0.081(5) 0.022(4) 0.009(3) -0.001(3) C23 0.037(3) 0.117(7) 0.057(4) -0.035(5) -0.007(3) -0.008(4) C24 0.046(4) 0.063(5) 0.157(10) -0.022(6) 0.006(5) -0.003(3) C25 0.069(5) 0.055(4) 0.141(9) -0.019(5) -0.004(6) -0.014(4) C26 0.124(9) 0.066(5) 0.107(8) 0.003(6) -0.020(7) -0.001(6) C27 0.040(3) 0.045(3) 0.028(3) -0.002(2) 0.003(2) -0.001(2) C28 0.041(3) 0.039(2) 0.037(2) -0.006(3) -0.001(2) 0.002(2) 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 C27 Rh1 C28 100.0(3) . . ? C27 Rh1 C3 124.8(3) . . ? C28 Rh1 C3 134.9(3) . . ? C27 Rh1 C4 155.5(2) . . ? C28 Rh1 C4 101.2(3) . . ? C3 Rh1 C4 37.3(4) . . ? C27 Rh1 C2 94.7(2) . . ? C28 Rh1 C2 157.6(2) . . ? C3 Rh1 C2 36.7(3) . . ? C4 Rh1 C2 61.5(3) . . ? C27 Rh1 C1 96.1(2) . . ? C28 Rh1 C1 123.7(2) . . ? C3 Rh1 C1 61.9(2) . . ? C4 Rh1 C1 61.7(2) . . ? C2 Rh1 C1 37.0(2) . . ? C27 Rh1 C5 128.4(3) . . ? C28 Rh1 C5 96.5(3) . . ? C3 Rh1 C5 61.5(3) . . ? C4 Rh1 C5 36.6(3) . . ? C2 Rh1 C5 61.1(2) . . ? C1 Rh1 C5 36.7(2) . . ? C27 Rh1 S1 84.86(17) . . ? C28 Rh1 S1 84.6(2) . . ? C3 Rh1 S1 93.64(19) . . ? C4 Rh1 S1 109.2(2) . . ? C2 Rh1 S1 113.76(18) . . ? C1 Rh1 S1 150.76(16) . . ? C5 Rh1 S1 145.5(2) . . ? C27 Rh1 Rh2 50.18(17) . . ? C28 Rh1 Rh2 50.1(2) . . ? C3 Rh1 Rh2 175.0(3) . . ? C4 Rh1 Rh2 147.1(3) . . ? C2 Rh1 Rh2 139.17(19) . . ? C1 Rh1 Rh2 116.59(15) . . ? C5 Rh1 Rh2 120.6(2) . . ? S1 Rh1 Rh2 86.35(4) . . ? C28 Rh2 C27 99.6(3) . . ? C28 Rh2 C14 100.1(2) . . ? C27 Rh2 C14 157.0(2) . . ? C28 Rh2 C15 134.5(3) . . ? C27 Rh2 C15 125.6(3) . . ? C14 Rh2 C15 38.0(3) . . ? C28 Rh2 C16 157.5(2) . . ? C27 Rh2 C16 95.1(2) . . ? C14 Rh2 C16 62.7(2) . . ? C15 Rh2 C16 37.1(2) . . ? C28 Rh2 C18 95.9(2) . . ? C27 Rh2 C18 128.6(2) . . ? C14 Rh2 C18 37.1(2) . . ? C15 Rh2 C18 62.0(2) . . ? C16 Rh2 C18 61.6(2) . . ? C28 Rh2 S2 84.8(2) . . ? C27 Rh2 S2 84.48(17) . . ? C14 Rh2 S2 109.08(16) . . ? C15 Rh2 S2 93.46(16) . . ? C16 Rh2 S2 113.59(17) . . ? C18 Rh2 S2 145.87(17) . . ? C28 Rh2 C17 123.7(2) . . ? C27 Rh2 C17 97.4(2) . . ? C14 Rh2 C17 61.5(2) . . ? C15 Rh2 C17 61.2(2) . . ? C16 Rh2 C17 36.6(2) . . ? C18 Rh2 C17 36.3(2) . . ? S2 Rh2 C17 150.17(15) . . ? C28 Rh2 Rh1 50.05(16) . . ? C27 Rh2 Rh1 49.89(17) . . ? C14 Rh2 Rh1 146.14(19) . . ? C15 Rh2 Rh1 175.46(19) . . ? C16 Rh2 Rh1 139.31(17) . . ? C18 Rh2 Rh1 120.09(16) . . ? S2 Rh2 Rh1 86.28(4) . . ? C17 Rh2 Rh1 117.67(14) . . ? O2 S1 O1 115.0(4) . . ? O2 S1 Rh1 115.6(3) . . ? O1 S1 Rh1 114.4(2) . . ? O2 S1 S2 108.6(3) . . ? O1 S1 S2 106.9(2) . . ? Rh1 S1 S2 93.55(6) . . ? O4 S2 O3 115.3(3) . . ? O4 S2 Rh2 115.2(2) . . ? O3 S2 Rh2 113.9(2) . . ? O4 S2 S1 108.1(3) . . ? O3 S2 S1 107.9(2) . . ? Rh2 S2 S1 93.81(6) . . ? C13 O7 C12 116.4(15) . . ? C26 O8 C25 111.3(8) . . ? C5 C1 C2 106.7(6) . . ? C5 C1 C6 126.8(7) . . ? C2 C1 C6 126.3(7) . . ? C5 C1 Rh1 71.7(3) . . ? C2 C1 Rh1 70.8(3) . . ? C6 C1 Rh1 126.2(4) . . ? C3 C2 C1 108.9(6) . . ? C3 C2 C7 126.0(8) . . ? C1 C2 C7 125.0(8) . . ? C3 C2 Rh1 71.1(4) . . ? C1 C2 Rh1 72.2(3) . . ? C7 C2 Rh1 125.4(5) . . ? C2 C3 C4 107.8(7) . . ? C2 C3 C8 125.0(11) . . ? C4 C3 C8 127.1(11) . . ? C2 C3 Rh1 72.2(4) . . ? C4 C3 Rh1 71.7(4) . . ? C8 C3 Rh1 125.3(6) . . ? C5 C4 C3 107.7(6) . . ? C5 C4 C9 127.6(12) . . ? C3 C4 C9 124.5(12) . . ? C5 C4 Rh1 72.6(4) . . ? C3 C4 Rh1 70.9(4) . . ? C9 C4 Rh1 126.0(6) . . ? C4 C5 C1 108.8(6) . . ? C4 C5 C10 124.7(10) . . ? C1 C5 C10 126.3(10) . . ? C4 C5 Rh1 70.8(4) . . ? C1 C5 Rh1 71.5(3) . . ? C10 C5 Rh1 127.7(5) . . ? C1 C6 C11 113.8(6) . . ? C1 C6 H6A 108.8 . . ? C11 C6 H6A 108.8 . . ? C1 C6 H6B 108.8 . . ? C11 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? 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 110.7(7) . . ? C12 C11 H11A 109.5 . . ? C6 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? C6 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? O7 C12 C11 108.6(11) . . ? 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 107.6(6) . . ? C18 C14 C19 126.6(7) . . ? C15 C14 C19 125.1(7) . . ? C18 C14 Rh2 73.8(4) . . ? C15 C14 Rh2 71.6(4) . . ? C19 C14 Rh2 127.4(5) . . ? C16 C15 C14 108.1(5) . . ? C16 C15 C20 124.3(7) . . ? C14 C15 C20 127.5(7) . . ? C16 C15 Rh2 72.5(4) . . ? C14 C15 Rh2 70.4(4) . . ? C20 C15 Rh2 125.5(5) . . ? C15 C16 C17 107.4(6) . . ? C15 C16 C21 125.6(6) . . ? C17 C16 C21 126.6(7) . . ? C15 C16 Rh2 70.4(4) . . ? C17 C16 Rh2 73.0(3) . . ? C21 C16 Rh2 128.0(5) . . ? C18 C17 C16 109.0(5) . . ? C18 C17 C22 125.7(6) . . ? C16 C17 C22 124.9(7) . . ? C18 C17 Rh2 71.3(3) . . ? C16 C17 Rh2 70.4(3) . . ? C22 C17 Rh2 130.0(4) . . ? C17 C18 C14 107.8(5) . . ? C17 C18 C23 125.7(6) . . ? C14 C18 C23 126.3(7) . . ? C17 C18 Rh2 72.4(3) . . ? C14 C18 Rh2 69.1(3) . . ? C23 C18 Rh2 128.0(5) . . ? C14 C19 C24 111.4(6) . . ? 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 112.9(8) . . ? C25 C24 H24A 109.0 . . ? C19 C24 H24A 109.0 . . ? C25 C24 H24B 109.0 . . ? C19 C24 H24B 109.0 . . ? H24A C24 H24B 107.8 . . ? O8 C25 C24 109.3(8) . . ? O8 C25 H25A 109.8 . . ? C24 C25 H25A 109.8 . . ? O8 C25 H25B 109.8 . . ? C24 C25 H25B 109.8 . . ? H25A C25 H25B 108.3 . . ? 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 . . ? Rh1 C27 Rh2 79.9(2) . . ? Rh1 C27 H27A 115.3 . . ? Rh2 C27 H27A 115.3 . . ? Rh1 C27 H27B 115.3 . . ? Rh2 C27 H27B 115.3 . . ? H27A C27 H27B 112.3 . . ? Rh1 C28 Rh2 79.8(2) . . ? Rh1 C28 H28A 115.3 . . ? Rh2 C28 H28A 115.3 . . ? Rh1 C28 H28B 115.3 . . ? Rh2 C28 H28B 115.3 . . ? 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 C27 2.048(6) . ? Rh1 C28 2.053(6) . ? Rh1 C3 2.221(8) . ? Rh1 C4 2.231(6) . ? Rh1 C2 2.234(6) . ? Rh1 C1 2.252(5) . ? Rh1 C5 2.255(6) . ? Rh1 S1 2.2928(13) . ? Rh1 Rh2 2.6363(5) . ? Rh2 C28 2.055(7) . ? Rh2 C27 2.057(6) . ? Rh2 C14 2.216(6) . ? Rh2 C15 2.231(7) . ? Rh2 C16 2.260(6) . ? Rh2 C18 2.278(5) . ? Rh2 S2 2.2893(12) . ? Rh2 C17 2.293(5) . ? S1 O2 1.446(6) . ? S1 O1 1.450(5) . ? S1 S2 2.342(2) . ? S2 O4 1.452(6) . ? S2 O3 1.454(5) . ? O7 C13 1.379(15) . ? O7 C12 1.402(19) . ? O8 C26 1.365(12) . ? O8 C25 1.411(13) . ? C1 C5 1.420(9) . ? C1 C2 1.423(9) . ? C1 C6 1.486(9) . ? C2 C3 1.402(11) . ? C2 C7 1.500(10) . ? C3 C4 1.424(14) . ? C3 C8 1.488(13) . ? C4 C5 1.407(13) . ? C4 C9 1.477(11) . ? C5 C10 1.496(11) . ? C6 C11 1.522(10) . ? 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 1.501(12) . ? 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 1.430(9) . ? C14 C15 1.447(10) . ? C14 C19 1.482(10) . ? C15 C16 1.428(10) . ? C15 C20 1.476(10) . ? C16 C17 1.430(9) . ? C16 C21 1.494(10) . ? C17 C18 1.423(9) . ? C17 C22 1.489(10) . ? C18 C23 1.481(9) . ? C19 C24 1.558(12) . ? 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 1.478(12) . ? 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 C5 C1 C2 C3 1.2(7) . . . . ? C6 C1 C2 C3 176.7(6) . . . . ? Rh1 C1 C2 C3 -62.0(5) . . . . ? C5 C1 C2 C7 -175.6(7) . . . . ? C6 C1 C2 C7 -0.2(10) . . . . ? Rh1 C1 C2 C7 121.2(7) . . . . ? C5 C1 C2 Rh1 63.2(4) . . . . ? C6 C1 C2 Rh1 -121.3(6) . . . . ? C1 C2 C3 C4 -0.6(8) . . . . ? C7 C2 C3 C4 176.1(7) . . . . ? Rh1 C2 C3 C4 -63.3(5) . . . . ? C1 C2 C3 C8 -176.3(7) . . . . ? C7 C2 C3 C8 0.5(12) . . . . ? Rh1 C2 C3 C8 121.1(8) . . . . ? C1 C2 C3 Rh1 62.7(4) . . . . ? C7 C2 C3 Rh1 -120.6(7) . . . . ? C2 C3 C4 C5 -0.2(8) . . . . ? C8 C3 C4 C5 175.3(8) . . . . ? Rh1 C3 C4 C5 -63.8(5) . . . . ? C2 C3 C4 C9 -175.2(7) . . . . ? C8 C3 C4 C9 0.3(13) . . . . ? Rh1 C3 C4 C9 121.2(8) . . . . ? C2 C3 C4 Rh1 63.6(5) . . . . ? C8 C3 C4 Rh1 -120.9(8) . . . . ? C3 C4 C5 C1 0.9(7) . . . . ? C9 C4 C5 C1 175.8(8) . . . . ? Rh1 C4 C5 C1 -61.7(4) . . . . ? C3 C4 C5 C10 -174.2(7) . . . . ? C9 C4 C5 C10 0.6(12) . . . . ? Rh1 C4 C5 C10 123.1(7) . . . . ? C3 C4 C5 Rh1 62.7(5) . . . . ? C9 C4 C5 Rh1 -122.5(9) . . . . ? C2 C1 C5 C4 -1.3(7) . . . . ? C6 C1 C5 C4 -176.8(6) . . . . ? Rh1 C1 C5 C4 61.3(4) . . . . ? C2 C1 C5 C10 173.7(7) . . . . ? C6 C1 C5 C10 -1.7(11) . . . . ? Rh1 C1 C5 C10 -123.7(8) . . . . ? C2 C1 C5 Rh1 -62.6(4) . . . . ? C6 C1 C5 Rh1 122.0(6) . . . . ? C5 C1 C6 C11 94.5(10) . . . . ? C2 C1 C6 C11 -80.0(11) . . . . ? Rh1 C1 C6 C11 -171.9(7) . . . . ? C1 C6 C11 C12 167.0(11) . . . . ? C13 O7 C12 C11 176.9(15) . . . . ? C6 C11 C12 O7 -65.0(15) . . . . ? C18 C14 C15 C16 2.3(7) . . . . ? C19 C14 C15 C16 173.5(6) . . . . ? Rh2 C14 C15 C16 -63.2(4) . . . . ? C18 C14 C15 C20 -174.2(7) . . . . ? C19 C14 C15 C20 -3.0(11) . . . . ? Rh2 C14 C15 C20 120.3(7) . . . . ? C18 C14 C15 Rh2 65.6(4) . . . . ? C19 C14 C15 Rh2 -123.3(6) . . . . ? C14 C15 C16 C17 -2.2(7) . . . . ? C20 C15 C16 C17 174.5(6) . . . . ? Rh2 C15 C16 C17 -64.0(4) . . . . ? C14 C15 C16 C21 -174.9(6) . . . . ? C20 C15 C16 C21 1.8(11) . . . . ? Rh2 C15 C16 C21 123.3(7) . . . . ? C14 C15 C16 Rh2 61.9(5) . . . . ? C20 C15 C16 Rh2 -121.5(7) . . . . ? C15 C16 C17 C18 1.2(7) . . . . ? C21 C16 C17 C18 173.8(6) . . . . ? Rh2 C16 C17 C18 -61.1(4) . . . . ? C15 C16 C17 C22 -172.0(6) . . . . ? C21 C16 C17 C22 0.6(10) . . . . ? Rh2 C16 C17 C22 125.7(6) . . . . ? C15 C16 C17 Rh2 62.3(4) . . . . ? C21 C16 C17 Rh2 -125.1(7) . . . . ? C16 C17 C18 C14 0.2(7) . . . . ? C22 C17 C18 C14 173.4(6) . . . . ? Rh2 C17 C18 C14 -60.4(4) . . . . ? C16 C17 C18 C23 -174.8(6) . . . . ? C22 C17 C18 C23 -1.6(10) . . . . ? Rh2 C17 C18 C23 124.6(7) . . . . ? C16 C17 C18 Rh2 60.6(4) . . . . ? C22 C17 C18 Rh2 -126.3(6) . . . . ? C15 C14 C18 C17 -1.6(7) . . . . ? C19 C14 C18 C17 -172.6(6) . . . . ? Rh2 C14 C18 C17 62.5(4) . . . . ? C15 C14 C18 C23 173.4(6) . . . . ? C19 C14 C18 C23 2.4(11) . . . . ? Rh2 C14 C18 C23 -122.5(7) . . . . ? C15 C14 C18 Rh2 -64.1(4) . . . . ? C19 C14 C18 Rh2 124.9(7) . . . . ? C18 C14 C19 C24 88.4(11) . . . . ? C15 C14 C19 C24 -81.1(9) . . . . ? Rh2 C14 C19 C24 -174.1(7) . . . . ? C14 C19 C24 C25 -174.5(9) . . . . ? C26 O8 C25 C24 -177.3(10) . . . . ? C19 C24 C25 O8 -73.1(13) . . . . ?