#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305469.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_4305469
loop_
_publ_author_name
'Angel B. Rivas'
'José M. Gascón'
'Fernando J. Lahoz'
'Ana I. Balana'
'Alvaro J. Pardey'
'Luis A. Oro'
'Jesús J. Pérez-Torrente'
_publ_contact_author_address
;
  Dr. Fernando J. Lahoz
  Departamento de Química Inorgánica - I.C.M.A.
  Facultad de Ciencias
  Universidad de Zaragoza - C.S.I.C.
  50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
Synthesis, Structural Characterization, and Ligand Replacement Reactions
of gem-Dithiolato-Bridged Rhodium and Iridium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6090
_journal_page_last               6104
_journal_paper_doi               10.1021/ic800464p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C23 H38 Rh2 S2'
_chemical_formula_sum            'C23 H38 Rh2 S2'
_chemical_formula_weight         584.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.427(1)
_cell_angle_beta                 91.151(1)
_cell_angle_gamma                104.990(1)
_cell_formula_units_Z            2
_cell_length_a                   6.4559(4)
_cell_length_b                   10.8020(6)
_cell_length_c                   16.8466(10)
_cell_measurement_reflns_used    6234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.276
_cell_measurement_theta_min      2.455
_cell_volume                     1117.11(11)
_computing_cell_refinement       'SAINT+ v. 6.22 (Bruker AXS, 2001)'
_computing_data_collection       'SMART v. 5.625 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT+ v. 6.22 (Bruker AXS, 2001)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13859
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         'no decay'
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. Bruker-AXS 
  within SAINT+ package, v. 6.22 (2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.2684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                4699
_reflns_number_total             5274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800464p-file002_2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.18422(3) 0.498881(16) 0.272761(10) 0.01020(5) Uani 1 1 d . . .
Rh2 Rh 0.28607(3) 0.743020(16) 0.216723(10) 0.01070(5) Uani 1 1 d . . .
S1 S 0.40825(8) 0.69843(5) 0.33944(3) 0.01144(11) Uani 1 1 d . . .
S2 S -0.01475(8) 0.65783(5) 0.28734(3) 0.01117(11) Uani 1 1 d . . .
C1 C -0.0694(4) 0.3224(2) 0.24777(14) 0.0152(5) Uani 1 1 d . . .
H1 H -0.189(4) 0.345(2) 0.2665(15) 0.021(7) Uiso 1 1 d . . .
C2 C 0.0029(4) 0.3571(2) 0.17514(14) 0.0149(5) Uani 1 1 d . . .
H2 H -0.077(4) 0.404(3) 0.1515(16) 0.022(7) Uiso 1 1 d . . .
C3 C 0.1439(4) 0.2884(2) 0.12340(15) 0.0186(5) Uani 1 1 d . . .
H3A H 0.106(4) 0.285(3) 0.0690(17) 0.023(7) Uiso 1 1 d . . .
H3B H 0.106(4) 0.201(3) 0.1309(16) 0.022(7) Uiso 1 1 d . . .
C4 C 0.3850(4) 0.3524(2) 0.14392(14) 0.0182(5) Uani 1 1 d . . .
H4A H 0.442(4) 0.417(2) 0.1102(15) 0.016(6) Uiso 1 1 d . . .
H4B H 0.463(4) 0.286(3) 0.1305(15) 0.021(7) Uiso 1 1 d . . .
C5 C 0.4387(4) 0.4208(2) 0.23022(14) 0.0144(4) Uani 1 1 d . . .
H5 H 0.561(4) 0.496(3) 0.2379(15) 0.024(7) Uiso 1 1 d . . .
C6 C 0.3637(4) 0.3664(2) 0.29688(14) 0.0147(4) Uani 1 1 d . . .
H6A H 0.439(4) 0.406(2) 0.3476(14) 0.009(6) Uiso 1 1 d . . .
C7 C 0.2278(4) 0.2269(2) 0.29071(16) 0.0192(5) Uani 1 1 d . . .
H7A H 0.270(4) 0.196(2) 0.3344(15) 0.015(6) Uiso 1 1 d . . .
H7B H 0.264(4) 0.178(3) 0.2410(16) 0.018(7) Uiso 1 1 d . . .
C8 C -0.0137(4) 0.2163(2) 0.28475(16) 0.0199(5) Uani 1 1 d . . .
H8A H -0.064(4) 0.225(3) 0.3372(17) 0.023(7) Uiso 1 1 d . . .
H8B H -0.089(4) 0.138(2) 0.2569(15) 0.015(6) Uiso 1 1 d . . .
C9 C 0.1252(4) 0.6913(2) 0.09991(13) 0.0156(5) Uani 1 1 d . . .
H9 H -0.010(4) 0.637(2) 0.1046(15) 0.016(6) Uiso 1 1 d . . .
C10 C 0.1539(4) 0.8240(2) 0.12509(14) 0.0167(5) Uani 1 1 d . . .
H10 H 0.034(4) 0.852(2) 0.1475(15) 0.018(6) Uiso 1 1 d . . .
C11 C 0.3212(4) 0.9273(2) 0.09236(16) 0.0209(5) Uani 1 1 d . . .
H11A H 0.262(4) 1.000(3) 0.0874(15) 0.022(7) Uiso 1 1 d . . .
H11B H 0.341(4) 0.890(2) 0.0381(15) 0.013(6) Uiso 1 1 d . . .
C12 C 0.5316(4) 0.9730(2) 0.14511(16) 0.0220(5) Uani 1 1 d . . .
H12A H 0.526(4) 1.045(3) 0.1856(16) 0.021(7) Uiso 1 1 d . . .
H12B H 0.656(4) 1.009(3) 0.1159(16) 0.026(7) Uiso 1 1 d . . .
C13 C 0.5773(4) 0.8683(2) 0.18671(14) 0.0158(5) Uani 1 1 d . . .
H13 H 0.660(4) 0.899(2) 0.2348(16) 0.018(7) Uiso 1 1 d . . .
C14 C 0.5629(3) 0.7408(2) 0.14980(13) 0.0146(4) Uani 1 1 d . . .
H14 H 0.641(4) 0.697(2) 0.1746(14) 0.008(6) Uiso 1 1 d . . .
C15 C 0.5038(4) 0.6904(3) 0.06096(14) 0.0192(5) Uani 1 1 d . . .
H15A H 0.575(4) 0.628(2) 0.0428(15) 0.015(6) Uiso 1 1 d . . .
H15B H 0.563(4) 0.763(3) 0.0308(16) 0.023(7) Uiso 1 1 d . . .
C16 C 0.2612(4) 0.6306(3) 0.04188(15) 0.0198(5) Uani 1 1 d . . .
H16A H 0.228(4) 0.539(3) 0.0421(15) 0.017(7) Uiso 1 1 d . . .
H16B H 0.221(4) 0.635(3) -0.0105(18) 0.029(8) Uiso 1 1 d . . .
C17 C 0.1600(3) 0.7331(2) 0.38218(13) 0.0107(4) Uani 1 1 d . . .
C18 C 0.0877(3) 0.6522(2) 0.44952(13) 0.0122(4) Uani 1 1 d . . .
H18 H 0.070(4) 0.562(2) 0.4254(14) 0.010(6) Uiso 1 1 d . . .
C19 C 0.1780(3) 0.8801(2) 0.41203(13) 0.0121(4) Uani 1 1 d . . .
H19 H 0.170(4) 0.892(2) 0.4710(14) 0.008(6) Uiso 1 1 d . . .
C20 C 0.2612(4) 0.6836(2) 0.51836(14) 0.0165(5) Uani 1 1 d . . .
H20A H 0.212(4) 0.632(2) 0.5586(15) 0.017(6) Uiso 1 1 d . . .
H20B H 0.401(4) 0.668(2) 0.4993(14) 0.014(6) Uiso 1 1 d . . .
H20C H 0.291(4) 0.771(2) 0.5433(15) 0.015(6) Uiso 1 1 d . . .
C21 C -0.1278(4) 0.6646(2) 0.48033(15) 0.0156(5) Uani 1 1 d . . .
H21A H -0.125(4) 0.750(3) 0.5066(15) 0.018(7) Uiso 1 1 d . . .
H21B H -0.244(4) 0.636(2) 0.4371(15) 0.013(6) Uiso 1 1 d . . .
H21C H -0.176(4) 0.608(2) 0.5153(16) 0.019(7) Uiso 1 1 d . . .
C22 C -0.0128(4) 0.9228(2) 0.38174(17) 0.0200(5) Uani 1 1 d . . .
H22A H -0.010(4) 1.009(3) 0.4058(15) 0.016(6) Uiso 1 1 d . . .
H22B H -0.018(5) 0.924(3) 0.3222(19) 0.038(9) Uiso 1 1 d . . .
H22C H -0.147(5) 0.868(3) 0.3926(16) 0.028(7) Uiso 1 1 d . . .
C23 C 0.3862(4) 0.9736(2) 0.39389(16) 0.0189(5) Uani 1 1 d . . .
H23A H 0.388(4) 1.065(3) 0.4178(17) 0.034(8) Uiso 1 1 d . . .
H23B H 0.514(4) 0.953(2) 0.4155(15) 0.023(7) Uiso 1 1 d . . .
H23C H 0.400(4) 0.973(3) 0.3354(18) 0.033(8) Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Rh1 C6 38.08(8) . . ?
C5 Rh1 C1 97.84(9) . . ?
C6 Rh1 C1 81.52(9) . . ?
C5 Rh1 C2 82.75(9) . . ?
C6 Rh1 C2 90.54(9) . . ?
C1 Rh1 C2 37.92(9) . . ?
C5 Rh1 S1 95.25(6) . . ?
C6 Rh1 S1 101.24(6) . . ?
C1 Rh1 S1 161.50(7) . . ?
C2 Rh1 S1 158.26(6) . . ?
C5 Rh1 S2 153.97(6) . . ?
C6 Rh1 S2 163.39(6) . . ?
C1 Rh1 S2 101.16(6) . . ?
C2 Rh1 S2 101.66(6) . . ?
S1 Rh1 S2 71.122(19) . . ?
C5 Rh1 Rh2 101.63(6) . . ?
C6 Rh1 Rh2 134.75(6) . . ?
C1 Rh1 Rh2 135.81(6) . . ?
C2 Rh1 Rh2 106.30(6) . . ?
S1 Rh1 Rh2 52.731(14) . . ?
S2 Rh1 Rh2 52.399(14) . . ?
C9 Rh2 C14 82.86(9) . . ?
C9 Rh2 C13 97.90(9) . . ?
C14 Rh2 C13 38.08(9) . . ?
C9 Rh2 C10 37.85(9) . . ?
C14 Rh2 C10 90.29(9) . . ?
C13 Rh2 C10 81.30(9) . . ?
C9 Rh2 S2 96.62(6) . . ?
C14 Rh2 S2 156.81(7) . . ?
C13 Rh2 S2 161.36(7) . . ?
C10 Rh2 S2 103.54(6) . . ?
C9 Rh2 S1 154.23(7) . . ?
C14 Rh2 S1 99.35(6) . . ?
C13 Rh2 S1 99.39(6) . . ?
C10 Rh2 S1 165.22(7) . . ?
S2 Rh2 S1 71.331(19) . . ?
C9 Rh2 Rh1 102.06(7) . . ?
C14 Rh2 Rh1 104.12(6) . . ?
C13 Rh2 Rh1 133.77(6) . . ?
C10 Rh2 Rh1 135.92(6) . . ?
S2 Rh2 Rh1 53.157(14) . . ?
S1 Rh2 Rh1 52.353(14) . . ?
C17 S1 Rh1 86.65(7) . . ?
C17 S1 Rh2 86.80(7) . . ?
Rh1 S1 Rh2 74.916(17) . . ?
C17 S2 Rh2 86.84(7) . . ?
C17 S2 Rh1 85.66(7) . . ?
Rh2 S2 Rh1 74.445(16) . . ?
C2 C1 C8 124.4(2) . . ?
C2 C1 Rh1 71.08(13) . . ?
C8 C1 Rh1 111.16(15) . . ?
C2 C1 H1 118.3(16) . . ?
C8 C1 H1 114.3(16) . . ?
Rh1 C1 H1 105.2(16) . . ?
C1 C2 C3 122.9(2) . . ?
C1 C2 Rh1 71.00(13) . . ?
C3 C2 Rh1 112.21(15) . . ?
C1 C2 H2 114.6(16) . . ?
C3 C2 H2 119.4(16) . . ?
Rh1 C2 H2 102.6(16) . . ?
C2 C3 C4 112.67(19) . . ?
C2 C3 H3A 108.8(16) . . ?
C4 C3 H3A 111.6(16) . . ?
C2 C3 H3B 106.8(16) . . ?
C4 C3 H3B 111.6(16) . . ?
H3A C3 H3B 105(2) . . ?
C5 C4 C3 113.9(2) . . ?
C5 C4 H4A 106.7(15) . . ?
C3 C4 H4A 111.5(14) . . ?
C5 C4 H4B 111.1(15) . . ?
C3 C4 H4B 108.5(15) . . ?
H4A C4 H4B 105(2) . . ?
C6 C5 C4 124.5(2) . . ?
C6 C5 Rh1 71.83(13) . . ?
C4 C5 Rh1 109.94(15) . . ?
C6 C5 H5 118.9(16) . . ?
C4 C5 H5 114.6(16) . . ?
Rh1 C5 H5 103.0(16) . . ?
C5 C6 C7 123.2(2) . . ?
C5 C6 Rh1 70.09(13) . . ?
C7 C6 Rh1 113.73(15) . . ?
C5 C6 H6A 117.0(14) . . ?
C7 C6 H6A 116.3(14) . . ?
Rh1 C6 H6A 104.1(14) . . ?
C6 C7 C8 112.31(19) . . ?
C6 C7 H7A 106.8(15) . . ?
C8 C7 H7A 113.2(15) . . ?
C6 C7 H7B 106.2(15) . . ?
C8 C7 H7B 108.6(15) . . ?
H7A C7 H7B 109(2) . . ?
C1 C8 C7 113.8(2) . . ?
C1 C8 H8A 105.5(16) . . ?
C7 C8 H8A 109.2(16) . . ?
C1 C8 H8B 109.2(16) . . ?
C7 C8 H8B 111.2(15) . . ?
H8A C8 H8B 108(2) . . ?
C10 C9 C16 125.4(2) . . ?
C10 C9 Rh2 72.28(13) . . ?
C16 C9 Rh2 108.97(15) . . ?
C10 C9 H9 116.9(15) . . ?
C16 C9 H9 114.5(15) . . ?
Rh2 C9 H9 107.1(15) . . ?
C9 C10 C11 123.2(2) . . ?
C9 C10 Rh2 69.87(13) . . ?
C11 C10 Rh2 113.18(15) . . ?
C9 C10 H10 117.3(15) . . ?
C11 C10 H10 115.5(15) . . ?
Rh2 C10 H10 106.4(15) . . ?
C10 C11 C12 112.1(2) . . ?
C10 C11 H11A 109.3(15) . . ?
C12 C11 H11A 110.8(15) . . ?
C10 C11 H11B 106.7(14) . . ?
C12 C11 H11B 112.3(14) . . ?
H11A C11 H11B 105(2) . . ?
C13 C12 C11 113.2(2) . . ?
C13 C12 H12A 108.1(16) . . ?
C11 C12 H12A 109.6(16) . . ?
C13 C12 H12B 109.3(16) . . ?
C11 C12 H12B 113.1(16) . . ?
H12A C12 H12B 103(2) . . ?
C14 C13 C12 125.4(2) . . ?
C14 C13 Rh2 70.87(13) . . ?
C12 C13 Rh2 110.96(15) . . ?
C14 C13 H13 117.1(16) . . ?
C12 C13 H13 114.6(16) . . ?
Rh2 C13 H13 105.2(16) . . ?
C13 C14 C15 123.6(2) . . ?
C13 C14 Rh2 71.05(13) . . ?
C15 C14 Rh2 111.97(15) . . ?
C13 C14 H14 116.3(15) . . ?
C15 C14 H14 115.7(15) . . ?
Rh2 C14 H14 107.0(15) . . ?
C14 C15 C16 113.03(19) . . ?
C14 C15 H15A 109.5(15) . . ?
C16 C15 H15A 109.0(15) . . ?
C14 C15 H15B 108.3(15) . . ?
C16 C15 H15B 112.3(15) . . ?
H15A C15 H15B 104(2) . . ?
C9 C16 C15 113.4(2) . . ?
C9 C16 H16A 109.4(15) . . ?
C15 C16 H16A 109.3(15) . . ?
C9 C16 H16B 109.6(17) . . ?
C15 C16 H16B 111.1(17) . . ?
H16A C16 H16B 104(2) . . ?
C18 C17 C19 111.23(17) . . ?
C18 C17 S1 110.12(14) . . ?
C19 C17 S1 114.61(14) . . ?
C18 C17 S2 110.03(14) . . ?
C19 C17 S2 115.12(15) . . ?
S1 C17 S2 94.65(10) . . ?
C21 C18 C20 111.68(19) . . ?
C21 C18 C17 112.57(18) . . ?
C20 C18 C17 111.78(18) . . ?
C21 C18 H18 107.7(14) . . ?
C20 C18 H18 106.4(14) . . ?
C17 C18 H18 106.2(14) . . ?
C23 C19 C22 108.94(19) . . ?
C23 C19 C17 115.05(18) . . ?
C22 C19 C17 113.06(18) . . ?
C23 C19 H19 107.7(13) . . ?
C22 C19 H19 104.7(13) . . ?
C17 C19 H19 106.7(13) . . ?
C18 C20 H20A 109.5(15) . . ?
C18 C20 H20B 112.3(14) . . ?
H20A C20 H20B 109(2) . . ?
C18 C20 H20C 111.3(15) . . ?
H20A C20 H20C 107(2) . . ?
H20B C20 H20C 107(2) . . ?
C18 C21 H21A 113.7(15) . . ?
C18 C21 H21B 112.4(14) . . ?
H21A C21 H21B 109(2) . . ?
C18 C21 H21C 111.1(16) . . ?
H21A C21 H21C 108(2) . . ?
H21B C21 H21C 102(2) . . ?
C19 C22 H22A 112.2(15) . . ?
C19 C22 H22B 113.7(17) . . ?
H22A C22 H22B 105(2) . . ?
C19 C22 H22C 111.8(17) . . ?
H22A C22 H22C 107(2) . . ?
H22B C22 H22C 107(2) . . ?
C19 C23 H23A 109.6(16) . . ?
C19 C23 H23B 111.6(15) . . ?
H23A C23 H23B 109(2) . . ?
C19 C23 H23C 112.6(17) . . ?
H23A C23 H23C 105(2) . . ?
H23B C23 H23C 108(2) . . ?
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 C5 2.119(2) . ?
Rh1 C6 2.141(2) . ?
Rh1 C1 2.142(2) . ?
Rh1 C2 2.143(2) . ?
Rh1 S1 2.3514(5) . ?
Rh1 S2 2.3819(6) . ?
Rh1 Rh2 2.8674(3) . ?
Rh2 C9 2.126(2) . ?
Rh2 C14 2.135(2) . ?
Rh2 C13 2.138(2) . ?
Rh2 C10 2.157(2) . ?
Rh2 S2 2.3581(5) . ?
Rh2 S1 2.3633(6) . ?
S1 C17 1.870(2) . ?
S2 C17 1.875(2) . ?
C1 C2 1.392(3) . ?
C1 C8 1.506(3) . ?
C1 H1 0.92(3) . ?
C2 C3 1.520(3) . ?
C2 H2 0.94(3) . ?
C3 C4 1.537(3) . ?
C3 H3A 0.94(3) . ?
C3 H3B 0.94(3) . ?
C4 C5 1.508(3) . ?
C4 H4A 0.97(2) . ?
C4 H4B 0.98(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.96(3) . ?
C6 C7 1.520(3) . ?
C6 H6A 0.95(2) . ?
C7 C8 1.534(3) . ?
C7 H7A 0.92(2) . ?
C7 H7B 0.98(3) . ?
C8 H8A 0.94(3) . ?
C8 H8B 0.91(3) . ?
C9 C10 1.389(3) . ?
C9 C16 1.509(3) . ?
C9 H9 0.93(3) . ?
C10 C11 1.522(3) . ?
C10 H10 0.96(3) . ?
C11 C12 1.529(4) . ?
C11 H11A 0.97(3) . ?
C11 H11B 0.96(3) . ?
C12 C13 1.511(3) . ?
C12 H12A 0.96(3) . ?
C12 H12B 0.98(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.93(3) . ?
C14 C15 1.511(3) . ?
C14 H14 0.91(2) . ?
C15 C16 1.537(3) . ?
C15 H15A 0.92(3) . ?
C15 H15B 1.00(3) . ?
C16 H16A 0.96(3) . ?
C16 H16B 0.93(3) . ?
C17 C18 1.550(3) . ?
C17 C19 1.559(3) . ?
C18 C21 1.525(3) . ?
C18 C20 1.528(3) . ?
C18 H18 0.97(2) . ?
C19 C23 1.528(3) . ?
C19 C22 1.528(3) . ?
C19 H19 0.98(2) . ?
C20 H20A 0.96(3) . ?
C20 H20B 1.01(2) . ?
C20 H20C 0.93(3) . ?
C21 H21A 0.95(3) . ?
C21 H21B 0.99(2) . ?
C21 H21C 0.92(3) . ?
C22 H22A 0.94(3) . ?
C22 H22B 1.00(3) . ?
C22 H22C 0.96(3) . ?
C23 H23A 1.00(3) . ?
C23 H23B 0.99(3) . ?
C23 H23C 0.99(3) . ?
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 Rh1 Rh2 C9 88.81(9) . . . . ?
C6 Rh1 Rh2 C9 110.74(11) . . . . ?
C1 Rh1 Rh2 C9 -25.49(11) . . . . ?
C2 Rh1 Rh2 C9 3.06(9) . . . . ?
S1 Rh1 Rh2 C9 176.56(7) . . . . ?
S2 Rh1 Rh2 C9 -89.26(7) . . . . ?
C5 Rh1 Rh2 C14 3.25(9) . . . . ?
C6 Rh1 Rh2 C14 25.18(11) . . . . ?
C1 Rh1 Rh2 C14 -111.05(11) . . . . ?
C2 Rh1 Rh2 C14 -82.50(9) . . . . ?
S1 Rh1 Rh2 C14 91.00(7) . . . . ?
S2 Rh1 Rh2 C14 -174.82(7) . . . . ?
C5 Rh1 Rh2 C13 -24.73(11) . . . . ?
C6 Rh1 Rh2 C13 -2.80(12) . . . . ?
C1 Rh1 Rh2 C13 -139.03(13) . . . . ?
C2 Rh1 Rh2 C13 -110.48(11) . . . . ?
S1 Rh1 Rh2 C13 63.02(9) . . . . ?
S2 Rh1 Rh2 C13 157.20(9) . . . . ?
C5 Rh1 Rh2 C10 108.75(11) . . . . ?
C6 Rh1 Rh2 C10 130.68(12) . . . . ?
C1 Rh1 Rh2 C10 -5.55(13) . . . . ?
C2 Rh1 Rh2 C10 23.00(11) . . . . ?
S1 Rh1 Rh2 C10 -163.50(9) . . . . ?
S2 Rh1 Rh2 C10 -69.32(9) . . . . ?
C5 Rh1 Rh2 S2 178.07(7) . . . . ?
C6 Rh1 Rh2 S2 -160.00(9) . . . . ?
C1 Rh1 Rh2 S2 63.77(9) . . . . ?
C2 Rh1 Rh2 S2 92.32(7) . . . . ?
S1 Rh1 Rh2 S2 -94.18(2) . . . . ?
C5 Rh1 Rh2 S1 -87.75(7) . . . . ?
C6 Rh1 Rh2 S1 -65.82(9) . . . . ?
C1 Rh1 Rh2 S1 157.95(9) . . . . ?
C2 Rh1 Rh2 S1 -173.50(7) . . . . ?
S2 Rh1 Rh2 S1 94.18(2) . . . . ?
C5 Rh1 S1 C17 -171.79(9) . . . . ?
C6 Rh1 S1 C17 -133.75(9) . . . . ?
C1 Rh1 S1 C17 -36.9(2) . . . . ?
C2 Rh1 S1 C17 104.64(18) . . . . ?
S2 Rh1 S1 C17 30.96(7) . . . . ?
Rh2 Rh1 S1 C17 87.58(7) . . . . ?
C5 Rh1 S1 Rh2 100.63(6) . . . . ?
C6 Rh1 S1 Rh2 138.66(6) . . . . ?
C1 Rh1 S1 Rh2 -124.4(2) . . . . ?
C2 Rh1 S1 Rh2 17.06(17) . . . . ?
S2 Rh1 S1 Rh2 -56.625(16) . . . . ?
C9 Rh2 S1 C17 -95.15(16) . . . . ?
C14 Rh2 S1 C17 171.93(9) . . . . ?
C13 Rh2 S1 C17 133.32(9) . . . . ?
C10 Rh2 S1 C17 41.9(3) . . . . ?
S2 Rh2 S1 C17 -29.99(7) . . . . ?
Rh1 Rh2 S1 C17 -87.39(7) . . . . ?
C9 Rh2 S1 Rh1 -7.75(15) . . . . ?
C14 Rh2 S1 Rh1 -100.68(7) . . . . ?
C13 Rh2 S1 Rh1 -139.29(7) . . . . ?
C10 Rh2 S1 Rh1 129.2(2) . . . . ?
S2 Rh2 S1 Rh1 57.403(16) . . . . ?
C9 Rh2 S2 C17 -173.49(9) . . . . ?
C14 Rh2 S2 C17 99.21(17) . . . . ?
C13 Rh2 S2 C17 -32.5(2) . . . . ?
C10 Rh2 S2 C17 -135.65(9) . . . . ?
S1 Rh2 S2 C17 29.91(7) . . . . ?
Rh1 Rh2 S2 C17 86.37(7) . . . . ?
C9 Rh2 S2 Rh1 100.14(7) . . . . ?
C14 Rh2 S2 Rh1 12.84(16) . . . . ?
C13 Rh2 S2 Rh1 -118.9(2) . . . . ?
C10 Rh2 S2 Rh1 137.98(7) . . . . ?
S1 Rh2 S2 Rh1 -56.464(16) . . . . ?
C5 Rh1 S2 C17 -92.22(16) . . . . ?
C6 Rh1 S2 C17 33.9(2) . . . . ?
C1 Rh1 S2 C17 131.67(9) . . . . ?
C2 Rh1 S2 C17 170.38(9) . . . . ?
S1 Rh1 S2 C17 -30.91(7) . . . . ?
Rh2 Rh1 S2 C17 -87.92(7) . . . . ?
C5 Rh1 S2 Rh2 -4.30(15) . . . . ?
C6 Rh1 S2 Rh2 121.8(2) . . . . ?
C1 Rh1 S2 Rh2 -140.41(7) . . . . ?
C2 Rh1 S2 Rh2 -101.70(6) . . . . ?
S1 Rh1 S2 Rh2 57.015(17) . . . . ?
C5 Rh1 C1 C2 -67.41(15) . . . . ?
C6 Rh1 C1 C2 -101.94(14) . . . . ?
S1 Rh1 C1 C2 157.96(16) . . . . ?
S2 Rh1 C1 C2 94.70(13) . . . . ?
Rh2 Rh1 C1 C2 48.28(17) . . . . ?
C5 Rh1 C1 C8 53.13(18) . . . . ?
C6 Rh1 C1 C8 18.61(17) . . . . ?
C2 Rh1 C1 C8 120.5(2) . . . . ?
S1 Rh1 C1 C8 -81.5(3) . . . . ?
S2 Rh1 C1 C8 -144.75(16) . . . . ?
Rh2 Rh1 C1 C8 168.83(12) . . . . ?
C8 C1 C2 C3 1.5(3) . . . . ?
Rh1 C1 C2 C3 104.7(2) . . . . ?
C8 C1 C2 Rh1 -103.2(2) . . . . ?
C5 Rh1 C2 C1 112.77(15) . . . . ?
C6 Rh1 C2 C1 75.40(14) . . . . ?
S1 Rh1 C2 C1 -161.25(13) . . . . ?
S2 Rh1 C2 C1 -93.25(13) . . . . ?
Rh2 Rh1 C2 C1 -147.18(12) . . . . ?
C5 Rh1 C2 C3 -5.94(17) . . . . ?
C6 Rh1 C2 C3 -43.31(18) . . . . ?
C1 Rh1 C2 C3 -118.7(2) . . . . ?
S1 Rh1 C2 C3 80.0(2) . . . . ?
S2 Rh1 C2 C3 148.04(16) . . . . ?
Rh2 Rh1 C2 C3 94.11(16) . . . . ?
C1 C2 C3 C4 -91.1(3) . . . . ?
Rh1 C2 C3 C4 -10.0(3) . . . . ?
C2 C3 C4 C5 28.3(3) . . . . ?
C3 C4 C5 C6 48.7(3) . . . . ?
C3 C4 C5 Rh1 -32.5(2) . . . . ?
C1 Rh1 C5 C6 -65.35(14) . . . . ?
C2 Rh1 C5 C6 -100.24(14) . . . . ?
S1 Rh1 C5 C6 101.54(13) . . . . ?
S2 Rh1 C5 C6 158.01(12) . . . . ?
Rh2 Rh1 C5 C6 154.53(12) . . . . ?
C6 Rh1 C5 C4 121.0(2) . . . . ?
C1 Rh1 C5 C4 55.62(17) . . . . ?
C2 Rh1 C5 C4 20.73(16) . . . . ?
S1 Rh1 C5 C4 -137.49(15) . . . . ?
S2 Rh1 C5 C4 -81.0(2) . . . . ?
Rh2 Rh1 C5 C4 -84.50(16) . . . . ?
C4 C5 C6 C7 3.8(4) . . . . ?
Rh1 C5 C6 C7 105.9(2) . . . . ?
C4 C5 C6 Rh1 -102.1(2) . . . . ?
C1 Rh1 C6 C5 114.45(15) . . . . ?
C2 Rh1 C6 C5 77.49(14) . . . . ?
S1 Rh1 C6 C5 -84.12(13) . . . . ?
S2 Rh1 C6 C5 -144.91(19) . . . . ?
Rh2 Rh1 C6 C5 -36.38(17) . . . . ?
C5 Rh1 C6 C7 -118.5(2) . . . . ?
C1 Rh1 C6 C7 -4.03(17) . . . . ?
C2 Rh1 C6 C7 -41.00(18) . . . . ?
S1 Rh1 C6 C7 157.39(16) . . . . ?
S2 Rh1 C6 C7 96.6(3) . . . . ?
Rh2 Rh1 C6 C7 -154.86(13) . . . . ?
C5 C6 C7 C8 -92.1(3) . . . . ?
Rh1 C6 C7 C8 -11.1(3) . . . . ?
C2 C1 C8 C7 50.6(3) . . . . ?
Rh1 C1 C8 C7 -30.4(3) . . . . ?
C6 C7 C8 C1 27.3(3) . . . . ?
C14 Rh2 C9 C10 -99.77(14) . . . . ?
C13 Rh2 C9 C10 -64.69(15) . . . . ?
S2 Rh2 C9 C10 103.59(13) . . . . ?
S1 Rh2 C9 C10 163.52(12) . . . . ?
Rh1 Rh2 C9 C10 157.25(12) . . . . ?
C14 Rh2 C9 C16 22.45(17) . . . . ?
C13 Rh2 C9 C16 57.53(18) . . . . ?
C10 Rh2 C9 C16 122.2(2) . . . . ?
S2 Rh2 C9 C16 -134.20(16) . . . . ?
S1 Rh2 C9 C16 -74.3(2) . . . . ?
Rh1 Rh2 C9 C16 -80.53(16) . . . . ?
C16 C9 C10 C11 4.1(4) . . . . ?
Rh2 C9 C10 C11 105.2(2) . . . . ?
C16 C9 C10 Rh2 -101.0(2) . . . . ?
C14 Rh2 C10 C9 77.92(14) . . . . ?
C13 Rh2 C10 C9 115.07(15) . . . . ?
S2 Rh2 C10 C9 -83.29(13) . . . . ?
S1 Rh2 C10 C9 -151.1(2) . . . . ?
Rh1 Rh2 C10 C9 -32.92(17) . . . . ?
C9 Rh2 C10 C11 -118.5(2) . . . . ?
C14 Rh2 C10 C11 -40.55(18) . . . . ?
C13 Rh2 C10 C11 -3.40(17) . . . . ?
S2 Rh2 C10 C11 158.24(16) . . . . ?
S1 Rh2 C10 C11 90.4(3) . . . . ?
Rh1 Rh2 C10 C11 -151.39(13) . . . . ?
C9 C10 C11 C12 -94.0(3) . . . . ?
Rh2 C10 C11 C12 -13.6(3) . . . . ?
C10 C11 C12 C13 30.9(3) . . . . ?
C11 C12 C13 C14 47.4(3) . . . . ?
C11 C12 C13 Rh2 -33.5(3) . . . . ?
C9 Rh2 C13 C14 -67.61(14) . . . . ?
C10 Rh2 C13 C14 -101.75(15) . . . . ?
S2 Rh2 C13 C14 151.54(17) . . . . ?
S1 Rh2 C13 C14 93.21(13) . . . . ?
Rh1 Rh2 C13 C14 47.55(16) . . . . ?
C9 Rh2 C13 C12 53.99(18) . . . . ?
C14 Rh2 C13 C12 121.6(2) . . . . ?
C10 Rh2 C13 C12 19.86(17) . . . . ?
S2 Rh2 C13 C12 -86.9(3) . . . . ?
S1 Rh2 C13 C12 -145.19(16) . . . . ?
Rh1 Rh2 C13 C12 169.15(13) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
Rh2 C13 C14 C15 104.3(2) . . . . ?
C12 C13 C14 Rh2 -102.6(2) . . . . ?
C9 Rh2 C14 C13 112.63(15) . . . . ?
C10 Rh2 C14 C13 75.42(14) . . . . ?
S2 Rh2 C14 C13 -157.24(13) . . . . ?
S1 Rh2 C14 C13 -93.32(13) . . . . ?
Rh1 Rh2 C14 C13 -146.67(12) . . . . ?
C9 Rh2 C14 C15 -6.91(17) . . . . ?
C13 Rh2 C14 C15 -119.5(2) . . . . ?
C10 Rh2 C14 C15 -44.12(18) . . . . ?
S2 Rh2 C14 C15 83.2(2) . . . . ?
S1 Rh2 C14 C15 147.14(16) . . . . ?
Rh1 Rh2 C14 C15 93.78(17) . . . . ?
C13 C14 C15 C16 -91.4(3) . . . . ?
Rh2 C14 C15 C16 -10.1(3) . . . . ?
C10 C9 C16 C15 46.7(3) . . . . ?
Rh2 C9 C16 C15 -34.6(3) . . . . ?
C14 C15 C16 C9 30.0(3) . . . . ?
Rh1 S1 C17 C18 74.97(14) . . . . ?
Rh2 S1 C17 C18 150.03(14) . . . . ?
Rh1 S1 C17 C19 -158.74(15) . . . . ?
Rh2 S1 C17 C19 -83.68(14) . . . . ?
Rh1 S1 C17 S2 -38.35(7) . . . . ?
Rh2 S1 C17 S2 36.71(7) . . . . ?
Rh2 S2 C17 C18 -150.19(14) . . . . ?
Rh1 S2 C17 C18 -75.57(14) . . . . ?
Rh2 S2 C17 C19 83.18(14) . . . . ?
Rh1 S2 C17 C19 157.80(15) . . . . ?
Rh2 S2 C17 S1 -36.80(7) . . . . ?
Rh1 S2 C17 S1 37.83(7) . . . . ?
C19 C17 C18 C21 58.2(2) . . . . ?
S1 C17 C18 C21 -173.60(15) . . . . ?
S2 C17 C18 C21 -70.6(2) . . . . ?
C19 C17 C18 C20 -68.4(2) . . . . ?
S1 C17 C18 C20 59.8(2) . . . . ?
S2 C17 C18 C20 162.79(15) . . . . ?
C18 C17 C19 C23 131.8(2) . . . . ?
S1 C17 C19 C23 6.0(2) . . . . ?
S2 C17 C19 C23 -102.2(2) . . . . ?
C18 C17 C19 C22 -102.2(2) . . . . ?
S1 C17 C19 C22 132.08(18) . . . . ?
S2 C17 C19 C22 23.8(2) . . . . ?
