# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2054887'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-01-10 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H54 O4 Rh2 S2'
_chemical_formula_moiety         'C32 H54 O4 Rh2 S2'
_chemical_formula_weight         772.71
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   19.7195(4)
_cell_length_b                   8.9435(2)
_cell_length_c                   37.5526(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6622.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19991
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      31.57
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200.00
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            63875
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         2.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       52
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9215
_reflns_number_gt                7634
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0888
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9215
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0181P)²+27.1429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
O O 0.0106 0.0060
;
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)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.05260(2) 0.45476(3) 0.16072(2) 0.00810(6) Uani 1 1 d . . . . .
Rh2 Rh 0.07791(2) 0.39892(3) 0.16451(2) 0.00793(6) Uani 1 1 d . . . . .
S1 S -0.02370(4) 0.69694(10) 0.17344(2) 0.01231(16) Uani 1 1 d . . . . .
S2 S 0.09184(4) 0.64739(10) 0.17595(2) 0.01183(16) Uani 1 1 d . . . . .
O1 O -0.03536(13) 0.8024(3) 0.14420(7) 0.0181(5) Uani 1 1 d . . . . .
O2 O -0.04593(13) 0.7490(3) 0.20836(8) 0.0205(6) Uani 1 1 d . . . . .
O3 O 0.12365(13) 0.7335(3) 0.14720(8) 0.0197(6) Uani 1 1 d . . . . .
O4 O 0.11667(14) 0.6819(3) 0.21166(7) 0.0200(6) Uani 1 1 d . . . . .
C1 C -0.11914(16) 0.2805(4) 0.13360(9) 0.0126(6) Uani 1 1 d . . . . .
C2 C -0.13934(16) 0.4281(4) 0.12272(9) 0.0126(6) Uani 1 1 d . . . . .
C3 C -0.16130(16) 0.5071(4) 0.15416(9) 0.0118(6) Uani 1 1 d . . . . .
C4 C -0.15409(16) 0.4077(4) 0.18404(9) 0.0125(6) Uani 1 1 d . . . . .
C5 C -0.12894(16) 0.2683(4) 0.17117(9) 0.0116(6) Uani 1 1 d . . . . .
C6 C -0.09896(18) 0.1554(4) 0.10927(10) 0.0167(7) Uani 1 1 d . . . . .
H6A H -0.0667 0.0886 0.1217 0.020 Uiso 1 1 calc R U . . .
H6B H -0.0758 0.1969 0.0881 0.020 Uiso 1 1 calc R U . . .
C7 C -0.14221(19) 0.4867(5) 0.08539(10) 0.0197(8) Uani 1 1 d . . . . .
H7A H -0.1877 0.4702 0.0756 0.024 Uiso 1 1 calc R U . . .
H7B H -0.1087 0.4343 0.0707 0.024 Uiso 1 1 calc R U . . .
H7C H -0.1322 0.5940 0.0854 0.024 Uiso 1 1 calc R U . . .
C8 C -0.18949(18) 0.6622(4) 0.15571(10) 0.0176(7) Uani 1 1 d . . . . .
H8A H -0.1768 0.7088 0.1784 0.021 Uiso 1 1 calc R U . . .
H8B H -0.2390 0.6582 0.1538 0.021 Uiso 1 1 calc R U . . .
H8C H -0.1711 0.7213 0.1360 0.021 Uiso 1 1 calc R U . . .
C9 C -0.17602(19) 0.4425(5) 0.22136(10) 0.0188(7) Uani 1 1 d . . . . .
H9A H -0.1585 0.3657 0.2376 0.023 Uiso 1 1 calc R U . . .
H9B H -0.2257 0.4439 0.2225 0.023 Uiso 1 1 calc R U . . .
H9C H -0.1582 0.5405 0.2284 0.023 Uiso 1 1 calc R U . . .
C10 C -0.11945(19) 0.1292(4) 0.19330(11) 0.0182(7) Uani 1 1 d . . . . .
H10A H -0.1635 0.0810 0.1971 0.022 Uiso 1 1 calc R U . . .
H10B H -0.0995 0.1561 0.2163 0.022 Uiso 1 1 calc R U . . .
H10C H -0.0891 0.0599 0.1808 0.022 Uiso 1 1 calc R U . . .
C11 C -0.1617(2) 0.0647(5) 0.09740(12) 0.0235(8) Uani 1 1 d . . . . .
H11A H -0.1864 0.0298 0.1188 0.028 Uiso 1 1 calc R U . . .
H11B H -0.1925 0.1310 0.0838 0.028 Uiso 1 1 calc R U . . .
C12 C -0.1437(2) -0.0698(5) 0.07445(11) 0.0245(8) Uani 1 1 d . . . . .
H12A H -0.1064 -0.1253 0.0861 0.029 Uiso 1 1 calc R U . . .
H12B H -0.1835 -0.1372 0.0734 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1226(2) -0.0314(5) 0.03691(11) 0.0278(9) Uani 1 1 d . . . . .
H13A H -0.0890 0.0507 0.0377 0.033 Uiso 1 1 calc R U . . .
H13B H -0.1627 0.0051 0.0236 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0919(3) -0.1643(5) 0.01701(12) 0.0317(10) Uani 1 1 d . . . . .
H14A H -0.0505 -0.1972 0.0297 0.038 Uiso 1 1 calc R U . . .
H14B H -0.1246 -0.2483 0.0175 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0741(3) -0.1311(6) -0.02060(11) 0.0340(11) Uani 1 1 d . . . . .
H15A H -0.0417 -0.0481 -0.0214 0.041 Uiso 1 1 calc R U . . .
H15B H -0.1152 -0.1033 -0.0337 0.041 Uiso 1 1 calc R U . . .
H15C H -0.0537 -0.2198 -0.0315 0.041 Uiso 1 1 calc R U . . .
C16 C 0.16041(16) 0.2929(4) 0.13248(9) 0.0110(6) Uani 1 1 d . . . . .
C17 C 0.11407(16) 0.1758(4) 0.14257(9) 0.0106(6) Uani 1 1 d . . . . .
C18 C 0.11248(16) 0.1678(4) 0.18062(9) 0.0104(6) Uani 1 1 d . . . . .
C19 C 0.15763(16) 0.2799(4) 0.19448(9) 0.0109(6) Uani 1 1 d . . . . .
C20 C 0.18838(15) 0.3548(4) 0.16461(9) 0.0112(6) Uani 1 1 d . . . . .
C21 C 0.18067(17) 0.3366(4) 0.09539(10) 0.0147(7) Uani 1 1 d . . . . .
H21A H 0.1929 0.4439 0.0951 0.018 Uiso 1 1 calc R U . . .
H21B H 0.1415 0.3226 0.0793 0.018 Uiso 1 1 calc R U . . .
C22 C 0.07998(18) 0.0719(4) 0.11698(9) 0.0144(7) Uani 1 1 d . . . . .
H22A H 0.0454 0.0137 0.1296 0.017 Uiso 1 1 calc R U . . .
H22B H 0.1137 0.0040 0.1067 0.017 Uiso 1 1 calc R U . . .
H22C H 0.0586 0.1300 0.0979 0.017 Uiso 1 1 calc R U . . .
C23 C 0.07334(17) 0.0574(4) 0.20216(9) 0.0137(6) Uani 1 1 d . . . . .
H23A H 0.1006 -0.0330 0.2056 0.016 Uiso 1 1 calc R U . . .
H23B H 0.0313 0.0315 0.1896 0.016 Uiso 1 1 calc R U . . .
H23C H 0.0623 0.1011 0.2254 0.016 Uiso 1 1 calc R U . . .
C24 C 0.17418(18) 0.3102(4) 0.23252(9) 0.0155(7) Uani 1 1 d . . . . .
H24A H 0.2151 0.2546 0.2392 0.019 Uiso 1 1 calc R U . . .
H24B H 0.1362 0.2784 0.2476 0.019 Uiso 1 1 calc R U . . .
H24C H 0.1821 0.4175 0.2358 0.019 Uiso 1 1 calc R U . . .
C25 C 0.24313(17) 0.4695(4) 0.16685(10) 0.0161(7) Uani 1 1 d . . . . .
H25A H 0.2400 0.5368 0.1463 0.019 Uiso 1 1 calc R U . . .
H25B H 0.2874 0.4198 0.1668 0.019 Uiso 1 1 calc R U . . .
H25C H 0.2379 0.5272 0.1889 0.019 Uiso 1 1 calc R U . . .
C26 C 0.24091(18) 0.2446(5) 0.08142(10) 0.0175(7) Uani 1 1 d . . . . .
H26A H 0.2281 0.1376 0.0807 0.021 Uiso 1 1 calc R U . . .
H26B H 0.2796 0.2554 0.0980 0.021 Uiso 1 1 calc R U . . .
C27 C 0.2629(2) 0.2950(5) 0.04400(10) 0.0219(8) Uani 1 1 d . . . . .
H27A H 0.2222 0.2990 0.0285 0.026 Uiso 1 1 calc R U . . .
H27B H 0.2813 0.3977 0.0456 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3159(2) 0.1950(5) 0.02624(11) 0.0237(8) Uani 1 1 d . . . . .
H28A H 0.2977 0.0919 0.0249 0.028 Uiso 1 1 calc R U . . .
H28B H 0.3232 0.2304 0.0016 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3840(2) 0.1908(5) 0.04534(12) 0.0254(9) Uani 1 1 d . . . . .
H29A H 0.3774 0.1535 0.0699 0.030 Uiso 1 1 calc R U . . .
H29B H 0.4027 0.2933 0.0468 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4345(2) 0.0896(6) 0.02585(13) 0.0326(10) Uani 1 1 d . . . . .
H30A H 0.4443 0.1316 0.0023 0.039 Uiso 1 1 calc R U . . .
H30B H 0.4149 -0.0105 0.0231 0.039 Uiso 1 1 calc R U . . .
H30C H 0.4765 0.0830 0.0397 0.039 Uiso 1 1 calc R U . . .
C31 C 0.02090(16) 0.4692(4) 0.12192(9) 0.0120(6) Uani 1 1 d . . . . .
H31A H 0.0166 0.3963 0.1022 0.014 Uiso 1 1 calc R U . . .
H31B H 0.0309 0.5715 0.1133 0.014 Uiso 1 1 calc R U . . .
C32 C 0.00648(16) 0.4082(4) 0.20427(9) 0.0111(6) Uani 1 1 d . . . . .
H32A H -0.0033 0.3119 0.2162 0.013 Uiso 1 1 calc R U . . .
H32B H 0.0120 0.4915 0.2214 0.013 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C32 2.051(3) . ?
Rh1 C31 2.059(3) . ?
Rh1 C3 2.208(3) . ?
Rh1 C4 2.225(3) . ?
Rh1 C2 2.240(3) . ?
Rh1 C1 2.277(3) . ?
Rh1 C5 2.281(3) . ?
Rh1 S1 2.2901(9) . ?
Rh1 Rh2 2.6255(3) . ?
Rh2 C31 2.053(3) . ?
Rh2 C32 2.054(3) . ?
Rh2 C19 2.207(3) . ?
Rh2 C20 2.214(3) . ?
Rh2 C16 2.234(3) . ?
Rh2 C18 2.259(3) . ?
Rh2 C17 2.274(3) . ?
Rh2 S2 2.2799(9) . ?
S1 O2 1.459(3) . ?
S1 O1 1.466(3) . ?
S1 S2 2.3228(11) . ?
S2 O4 1.460(3) . ?
S2 O3 1.467(3) . ?
C1 C5 1.429(5) . ?
C1 C2 1.438(5) . ?
C1 C6 1.498(5) . ?
C2 C3 1.442(5) . ?
C2 C7 1.498(5) . ?
C3 C4 1.438(5) . ?
C3 C8 1.496(5) . ?
C4 C5 1.427(5) . ?
C4 C9 1.499(5) . ?
C5 C10 1.508(5) . ?
C6 C11 1.545(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.509(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.486(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.437(5) . ?
C16 C17 1.441(5) . ?
C16 C21 1.501(5) . ?
C17 C18 1.431(5) . ?
C17 C22 1.496(5) . ?
C18 C19 1.439(5) . ?
C18 C23 1.492(5) . ?
C19 C20 1.440(5) . ?
C19 C24 1.490(5) . ?
C20 C25 1.492(5) . ?
C21 C26 1.537(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.538(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.523(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.532(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
C32 Rh1 C31 100.20(13) . . ?
C32 Rh1 C3 133.11(13) . . ?
C31 Rh1 C3 126.25(13) . . ?
C32 Rh1 C4 99.13(13) . . ?
C31 Rh1 C4 157.46(13) . . ?
C3 Rh1 C4 37.86(12) . . ?
C32 Rh1 C2 156.95(13) . . ?
C31 Rh1 C2 95.36(12) . . ?
C3 Rh1 C2 37.84(12) . . ?
C4 Rh1 C2 62.86(12) . . ?
C32 Rh1 C1 123.03(14) . . ?
C31 Rh1 C1 97.58(13) . . ?
C3 Rh1 C1 62.34(12) . . ?
C4 Rh1 C1 61.87(12) . . ?
C2 Rh1 C1 37.11(12) . . ?
C32 Rh1 C5 95.12(13) . . ?
C31 Rh1 C5 129.21(13) . . ?
C3 Rh1 C5 62.18(12) . . ?
C4 Rh1 C5 36.90(12) . . ?
C2 Rh1 C5 61.84(12) . . ?
C1 Rh1 C5 36.53(12) . . ?
C32 Rh1 S1 83.35(10) . . ?
C31 Rh1 S1 85.02(10) . . ?
C3 Rh1 S1 93.70(9) . . ?
C4 Rh1 S1 108.69(10) . . ?
C2 Rh1 S1 115.06(9) . . ?
C1 Rh1 S1 152.10(9) . . ?
C5 Rh1 S1 145.08(9) . . ?
C32 Rh1 Rh2 50.30(9) . . ?
C31 Rh1 Rh2 50.23(9) . . ?
C3 Rh1 Rh2 176.45(9) . . ?
C4 Rh1 Rh2 145.54(9) . . ?
C2 Rh1 Rh2 139.71(9) . . ?
C1 Rh1 Rh2 117.32(8) . . ?
C5 Rh1 Rh2 119.90(9) . . ?
S1 Rh1 Rh2 85.67(2) . . ?
C31 Rh2 C32 100.28(13) . . ?
C31 Rh2 C19 159.18(13) . . ?
C32 Rh2 C19 97.89(13) . . ?
C31 Rh2 C20 126.49(13) . . ?
C32 Rh2 C20 132.89(13) . . ?
C19 Rh2 C20 38.02(12) . . ?
C31 Rh2 C16 96.26(13) . . ?
C32 Rh2 C16 155.19(13) . . ?
C19 Rh2 C16 63.34(12) . . ?
C20 Rh2 C16 37.70(12) . . ?
C31 Rh2 C18 130.82(13) . . ?
C32 Rh2 C18 92.82(13) . . ?
C19 Rh2 C18 37.56(12) . . ?
C20 Rh2 C18 62.58(12) . . ?
C16 Rh2 C18 62.37(12) . . ?
C31 Rh2 C17 99.09(13) . . ?
C32 Rh2 C17 120.92(13) . . ?
C19 Rh2 C17 62.49(12) . . ?
C20 Rh2 C17 62.32(12) . . ?
C16 Rh2 C17 37.27(12) . . ?
C18 Rh2 C17 36.81(12) . . ?
C31 Rh2 S2 85.10(10) . . ?
C32 Rh2 S2 84.61(10) . . ?
C19 Rh2 S2 106.74(9) . . ?
C20 Rh2 S2 93.15(9) . . ?
C16 Rh2 S2 115.30(9) . . ?
C18 Rh2 S2 143.61(9) . . ?
C17 Rh2 S2 152.37(9) . . ?
C31 Rh2 Rh1 50.43(9) . . ?
C32 Rh2 Rh1 50.18(9) . . ?
C19 Rh2 Rh1 144.85(9) . . ?
C20 Rh2 Rh1 176.91(9) . . ?
C16 Rh2 Rh1 139.93(9) . . ?
C18 Rh2 Rh1 118.97(8) . . ?
C17 Rh2 Rh1 117.05(8) . . ?
S2 Rh2 Rh1 86.73(2) . . ?
O2 S1 O1 114.89(17) . . ?
O2 S1 Rh1 114.49(12) . . ?
O1 S1 Rh1 114.41(12) . . ?
O2 S1 S2 108.61(12) . . ?
O1 S1 S2 107.89(11) . . ?
Rh1 S1 S2 94.14(4) . . ?
O4 S2 O3 114.92(17) . . ?
O4 S2 Rh2 114.80(12) . . ?
O3 S2 Rh2 115.10(12) . . ?
O4 S2 S1 109.02(12) . . ?
O3 S2 S1 106.82(11) . . ?
Rh2 S2 S1 93.45(4) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 C6 125.5(3) . . ?
C2 C1 C6 125.9(3) . . ?
C5 C1 Rh1 71.87(19) . . ?
C2 C1 Rh1 70.04(19) . . ?
C6 C1 Rh1 129.1(2) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C7 126.7(3) . . ?
C3 C2 C7 125.7(3) . . ?
C1 C2 Rh1 72.85(19) . . ?
C3 C2 Rh1 69.86(18) . . ?
C7 C2 Rh1 126.0(2) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C8 125.4(3) . . ?
C2 C3 C8 126.7(3) . . ?
C4 C3 Rh1 71.71(18) . . ?
C2 C3 Rh1 72.30(18) . . ?
C8 C3 Rh1 123.6(2) . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 C9 126.7(3) . . ?
C3 C4 C9 124.9(3) . . ?
C5 C4 Rh1 73.70(19) . . ?
C3 C4 Rh1 70.43(18) . . ?
C9 C4 Rh1 126.0(2) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 C10 125.3(3) . . ?
C1 C5 C10 126.2(3) . . ?
C4 C5 Rh1 69.41(18) . . ?
C1 C5 Rh1 71.60(19) . . ?
C10 C5 Rh1 128.0(2) . . ?
C1 C6 C11 110.8(3) . . ?
C1 C6 H6A 109.5 . . ?
C11 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C11 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
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 113.1(3) . . ?
C12 C11 H11A 109.0 . . ?
C6 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 114.4(4) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 112.9(4) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 113.7(4) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 107.6(3) . . ?
C20 C16 C21 125.2(3) . . ?
C17 C16 C21 127.0(3) . . ?
C20 C16 Rh2 70.39(18) . . ?
C17 C16 Rh2 72.86(18) . . ?
C21 C16 Rh2 125.7(2) . . ?
C18 C17 C16 108.2(3) . . ?
C18 C17 C22 126.9(3) . . ?
C16 C17 C22 124.6(3) . . ?
C18 C17 Rh2 71.05(19) . . ?
C16 C17 Rh2 69.87(18) . . ?
C22 C17 Rh2 129.6(2) . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 C23 125.9(3) . . ?
C19 C18 C23 125.8(3) . . ?
C17 C18 Rh2 72.15(19) . . ?
C19 C18 Rh2 69.24(18) . . ?
C23 C18 Rh2 126.5(2) . . ?
C18 C19 C20 107.6(3) . . ?
C18 C19 C24 127.5(3) . . ?
C20 C19 C24 124.8(3) . . ?
C18 C19 Rh2 73.20(18) . . ?
C20 C19 Rh2 71.26(18) . . ?
C24 C19 Rh2 123.9(2) . . ?
C16 C20 C19 108.3(3) . . ?
C16 C20 C25 126.1(3) . . ?
C19 C20 C25 125.5(3) . . ?
C16 C20 Rh2 71.91(18) . . ?
C19 C20 Rh2 70.72(18) . . ?
C25 C20 Rh2 126.1(2) . . ?
C16 C21 C26 112.6(3) . . ?
C16 C21 H21A 109.1 . . ?
C26 C21 H21A 109.1 . . ?
C16 C21 H21B 109.1 . . ?
C26 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
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 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 C27 111.9(3) . . ?
C21 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C21 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 114.8(3) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 114.3(4) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 111.3(4) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Rh2 C31 Rh1 79.34(12) . . ?
Rh2 C31 H31A 115.4 . . ?
Rh1 C31 H31A 115.4 . . ?
Rh2 C31 H31B 115.4 . . ?
Rh1 C31 H31B 115.4 . . ?
H31A C31 H31B 112.4 . . ?
Rh1 C32 Rh2 79.51(12) . . ?
Rh1 C32 H32A 115.3 . . ?
Rh2 C32 H32A 115.3 . . ?
Rh1 C32 H32B 115.3 . . ?
Rh2 C32 H32B 115.3 . . ?
H32A C32 H32B 112.4 . . ?

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 0.4(4) . . . . ?
C6 C1 C2 C3 173.9(3) . . . . ?
Rh1 C1 C2 C3 -61.7(2) . . . . ?
C5 C1 C2 C7 -175.4(3) . . . . ?
C6 C1 C2 C7 -1.9(6) . . . . ?
Rh1 C1 C2 C7 122.5(3) . . . . ?
C5 C1 C2 Rh1 62.1(2) . . . . ?
C6 C1 C2 Rh1 -124.4(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C7 C2 C3 C4 176.2(3) . . . . ?
Rh1 C2 C3 C4 -63.3(2) . . . . ?
C1 C2 C3 C8 -177.3(3) . . . . ?
C7 C2 C3 C8 -1.4(5) . . . . ?
Rh1 C2 C3 C8 119.1(3) . . . . ?
C1 C2 C3 Rh1 63.6(2) . . . . ?
C7 C2 C3 Rh1 -120.5(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C8 C3 C4 C5 176.8(3) . . . . ?
Rh1 C3 C4 C5 -64.6(2) . . . . ?
C2 C3 C4 C9 -175.4(3) . . . . ?
C8 C3 C4 C9 2.2(5) . . . . ?
Rh1 C3 C4 C9 120.9(3) . . . . ?
C2 C3 C4 Rh1 63.7(2) . . . . ?
C8 C3 C4 Rh1 -118.7(3) . . . . ?
C3 C4 C5 C1 1.1(4) . . . . ?
C9 C4 C5 C1 175.5(3) . . . . ?
Rh1 C4 C5 C1 -61.3(2) . . . . ?
C3 C4 C5 C10 -174.8(3) . . . . ?
C9 C4 C5 C10 -0.4(5) . . . . ?
Rh1 C4 C5 C10 122.7(3) . . . . ?
C3 C4 C5 Rh1 62.5(2) . . . . ?
C9 C4 C5 Rh1 -123.1(3) . . . . ?
C2 C1 C5 C4 -0.9(4) . . . . ?
C6 C1 C5 C4 -174.5(3) . . . . ?
Rh1 C1 C5 C4 60.0(2) . . . . ?
C2 C1 C5 C10 175.0(3) . . . . ?
C6 C1 C5 C10 1.4(5) . . . . ?
Rh1 C1 C5 C10 -124.2(3) . . . . ?
C2 C1 C5 Rh1 -60.9(2) . . . . ?
C6 C1 C5 Rh1 125.6(3) . . . . ?
C5 C1 C6 C11 84.7(4) . . . . ?
C2 C1 C6 C11 -87.7(4) . . . . ?
Rh1 C1 C6 C11 179.7(3) . . . . ?
C1 C6 C11 C12 -176.5(3) . . . . ?
C6 C11 C12 C13 -73.8(5) . . . . ?
C11 C12 C13 C14 168.7(4) . . . . ?
C12 C13 C14 C15 176.9(4) . . . . ?
C20 C16 C17 C18 1.2(4) . . . . ?
C21 C16 C17 C18 176.9(3) . . . . ?
Rh2 C16 C17 C18 -61.0(2) . . . . ?
C20 C16 C17 C22 -173.0(3) . . . . ?
C21 C16 C17 C22 2.7(5) . . . . ?
Rh2 C16 C17 C22 124.8(3) . . . . ?
C20 C16 C17 Rh2 62.2(2) . . . . ?
C21 C16 C17 Rh2 -122.1(3) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C22 C17 C18 C19 174.1(3) . . . . ?
Rh2 C17 C18 C19 -60.1(2) . . . . ?
C16 C17 C18 C23 -177.2(3) . . . . ?
C22 C17 C18 C23 -3.2(6) . . . . ?
Rh2 C17 C18 C23 122.6(3) . . . . ?
C16 C17 C18 Rh2 60.2(2) . . . . ?
C22 C17 C18 Rh2 -125.7(3) . . . . ?
C17 C18 C19 C20 -1.4(4) . . . . ?
C23 C18 C19 C20 175.9(3) . . . . ?
Rh2 C18 C19 C20 -63.4(2) . . . . ?
C17 C18 C19 C24 -177.9(3) . . . . ?
C23 C18 C19 C24 -0.6(5) . . . . ?
Rh2 C18 C19 C24 120.1(3) . . . . ?
C17 C18 C19 Rh2 62.0(2) . . . . ?
C23 C18 C19 Rh2 -120.7(3) . . . . ?
C17 C16 C20 C19 -2.1(4) . . . . ?
C21 C16 C20 C19 -177.8(3) . . . . ?
Rh2 C16 C20 C19 61.7(2) . . . . ?
C17 C16 C20 C25 174.2(3) . . . . ?
C21 C16 C20 C25 -1.5(5) . . . . ?
Rh2 C16 C20 C25 -122.0(3) . . . . ?
C17 C16 C20 Rh2 -63.8(2) . . . . ?
C21 C16 C20 Rh2 120.4(3) . . . . ?
C18 C19 C20 C16 2.2(4) . . . . ?
C24 C19 C20 C16 178.8(3) . . . . ?
Rh2 C19 C20 C16 -62.5(2) . . . . ?
C18 C19 C20 C25 -174.2(3) . . . . ?
C24 C19 C20 C25 2.4(5) . . . . ?
Rh2 C19 C20 C25 121.2(3) . . . . ?
C18 C19 C20 Rh2 64.7(2) . . . . ?
C24 C19 C20 Rh2 -118.7(3) . . . . ?
C20 C16 C21 C26 88.1(4) . . . . ?
C17 C16 C21 C26 -86.9(4) . . . . ?
Rh2 C16 C21 C26 178.1(2) . . . . ?
C16 C21 C26 C27 -177.7(3) . . . . ?
C21 C26 C27 C28 -171.9(3) . . . . ?
C26 C27 C28 C29 -64.0(5) . . . . ?
C27 C28 C29 C30 -179.5(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2054888'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-01-10 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H54 O4 Rh2 S2'
_chemical_formula_moiety         'C32 H54 O4 Rh2 S2'
_chemical_formula_weight         772.71
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   19.7647(7)
_cell_length_b                   8.9121(4)
_cell_length_c                   38.0935(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6710.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9235
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      29.40
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200.00
_exptl_absorpt_coefficient_mu    1.139
_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_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            34406
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_theta_max         29.486
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8596
_reflns_number_gt                6550
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1879
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8595
_refine_ls_number_parameters     380
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0166P)²+119.9053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(4)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44693(3) -0.02248(7) 0.34074(2) 0.01596(16) Uani 1 1 d . . . . .
Rh2 Rh 0.57625(3) 0.02108(7) 0.32835(2) 0.01594(16) Uani 1 1 d . . . . .
S1 S 0.44999(11) -0.2707(2) 0.32501(6) 0.0242(5) Uani 1 1 d . . . . .
S2 S 0.59292(11) -0.2175(2) 0.30930(7) 0.0260(5) Uani 1 1 d . . . . .
O1 O 0.4577(3) -0.3649(8) 0.35602(19) 0.0340(16) Uani 1 1 d . . . . .
O2 O 0.438(3) -0.312(6) 0.2978(13) 0.035(11) Uiso 0.14 1 d . . P . .
O3 O 0.6215(3) -0.3137(8) 0.3354(2) 0.0294(16) Uani 0.91 1 d . . P . .
O4 O 0.6242(3) -0.2298(8) 0.27519(19) 0.0330(16) Uani 0.97 1 d . . P . .
O5 O 0.550(3) -0.321(7) 0.3388(16) 0.033(14) Uiso 0.11 1 d . . P . .
O6 O 0.5164(3) -0.2935(8) 0.2989(2) 0.0240(15) Uani 0.87 1 d . . P . .
C1 C 0.3886(4) 0.1569(9) 0.3731(2) 0.0191(17) Uani 1 1 d . . . . .
C2 C 0.3689(4) 0.0090(9) 0.3835(2) 0.0201(17) Uani 1 1 d . . . . .
C3 C 0.3374(4) -0.0608(9) 0.3539(2) 0.0180(16) Uani 1 1 d . . . . .
C4 C 0.3421(4) 0.0412(10) 0.3248(2) 0.0223(18) Uani 1 1 d . . . . .
C5 C 0.3727(4) 0.1772(9) 0.3372(2) 0.0215(18) Uani 1 1 d . . . . .
C6 C 0.4123(4) 0.2788(10) 0.3976(2) 0.0248(19) Uani 1 1 d . . . . .
H6A H 0.4382 0.3538 0.3840 0.030 Uiso 1 1 calc R U . . .
H6B H 0.4433 0.2343 0.4152 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3726(5) -0.0577(11) 0.4194(2) 0.029(2) Uani 1 1 d . . . . .
H7A H 0.3825 -0.1651 0.4176 0.035 Uiso 1 1 calc R U . . .
H7B H 0.3292 -0.0436 0.4314 0.035 Uiso 1 1 calc R U . . .
H7C H 0.4085 -0.0080 0.4328 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3045(4) -0.2123(10) 0.3536(3) 0.0265(19) Uani 1 1 d . . . . .
H8A H 0.2557 -0.2011 0.3572 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3237 -0.2742 0.3724 0.032 Uiso 1 1 calc R U . . .
H8C H 0.3128 -0.2607 0.3309 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3118(5) 0.0164(11) 0.2893(2) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.3308 0.0891 0.2727 0.036 Uiso 1 1 calc R U . . .
H9B H 0.2627 0.0296 0.2906 0.036 Uiso 1 1 calc R U . . .
H9C H 0.3222 -0.0856 0.2814 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3800(5) 0.3179(10) 0.3162(3) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.4137 0.3832 0.3273 0.033 Uiso 1 1 calc R U . . .
H10B H 0.3363 0.3700 0.3153 0.033 Uiso 1 1 calc R U . . .
H10C H 0.3946 0.2929 0.2924 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3546(4) 0.3590(10) 0.4170(2) 0.0252(19) Uani 1 1 d . . . . .
H11A H 0.3248 0.4088 0.3996 0.030 Uiso 1 1 calc R U . . .
H11B H 0.3272 0.2841 0.4299 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3811(4) 0.4739(11) 0.4423(2) 0.0263(18) Uani 1 1 d . . . . .
H12A H 0.4082 0.5482 0.4291 0.032 Uiso 1 1 calc R U . . .
H12B H 0.4117 0.4233 0.4591 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3272(5) 0.5567(10) 0.4629(3) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.2994 0.6158 0.4462 0.033 Uiso 1 1 calc R U . . .
H13B H 0.2970 0.4818 0.4740 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3528(5) 0.6599(11) 0.4907(3) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.3793 0.7408 0.4794 0.038 Uiso 1 1 calc R U . . .
H14B H 0.3838 0.6033 0.5062 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2979(7) 0.7304(13) 0.5130(3) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.2710 0.6513 0.5241 0.059 Uiso 1 1 calc R U . . .
H15B H 0.2685 0.7920 0.4981 0.059 Uiso 1 1 calc R U . . .
H15C H 0.3186 0.7935 0.5311 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6138(4) 0.2393(8) 0.3516(2) 0.0150(15) Uani 1 1 d . . . . .
C17 C 0.6108(4) 0.2534(9) 0.3145(2) 0.0208(17) Uani 1 1 d . . . . .
C18 C 0.6547(4) 0.1457(9) 0.2989(2) 0.0184(17) Uani 1 1 d . . . . .
C19 C 0.6874(4) 0.0660(9) 0.3274(2) 0.0194(17) Uani 1 1 d . . . . .
C20 C 0.6620(4) 0.1216(9) 0.3592(2) 0.0179(16) Uani 1 1 d . . . . .
C21 C 0.5783(4) 0.3342(10) 0.3780(2) 0.0210(17) Uani 1 1 d . . . . .
H21A H 0.5565 0.2671 0.3953 0.025 Uiso 1 1 calc R U . . .
H21B H 0.5419 0.3900 0.3658 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5715(4) 0.3697(9) 0.2941(2) 0.0233(18) Uani 1 1 d . . . . .
H22A H 0.6020 0.4510 0.2870 0.028 Uiso 1 1 calc R U . . .
H22B H 0.5353 0.4104 0.3089 0.028 Uiso 1 1 calc R U . . .
H22C H 0.5518 0.3232 0.2731 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6702(5) 0.1281(11) 0.2611(2) 0.030(2) Uani 1 1 d . . . . .
H23A H 0.7120 0.1822 0.2556 0.036 Uiso 1 1 calc R U . . .
H23B H 0.6329 0.1689 0.2471 0.036 Uiso 1 1 calc R U . . .
H23C H 0.6760 0.0214 0.2557 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7422(4) -0.0470(11) 0.3225(3) 0.032(2) Uani 1 1 d . . . . .
H24A H 0.7425 -0.1166 0.3424 0.038 Uiso 1 1 calc R U . . .
H24B H 0.7860 0.0043 0.3210 0.038 Uiso 1 1 calc R U . . .
H24C H 0.7342 -0.1031 0.3007 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6852(4) 0.0739(10) 0.3951(2) 0.0256(19) Uani 1 1 d . . . . .
H25A H 0.7244 0.1342 0.4020 0.031 Uiso 1 1 calc R U . . .
H25B H 0.6979 -0.0324 0.3945 0.031 Uiso 1 1 calc R U . . .
H25C H 0.6485 0.0887 0.4120 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6218(4) 0.4469(9) 0.3979(2) 0.0202(17) Uani 1 1 d . . . . .
H26A H 0.6568 0.3933 0.4117 0.024 Uiso 1 1 calc R U . . .
H26B H 0.6448 0.5146 0.3811 0.024 Uiso 1 1 calc R U . . .
C27 C 0.5771(4) 0.5381(10) 0.4225(2) 0.0232(18) Uani 1 1 d . . . . .
H27A H 0.5400 0.5828 0.4085 0.028 Uiso 1 1 calc R U . . .
H27B H 0.5563 0.4687 0.4397 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6121(5) 0.6629(10) 0.4426(3) 0.0270(19) Uani 1 1 d . . . . .
H28A H 0.6481 0.6191 0.4574 0.032 Uiso 1 1 calc R U . . .
H28B H 0.6339 0.7321 0.4257 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5639(5) 0.7505(11) 0.4654(3) 0.033(2) Uani 1 1 d . . . . .
H29A H 0.5409 0.6799 0.4816 0.040 Uiso 1 1 calc R U . . .
H29B H 0.5288 0.7962 0.4503 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5969(7) 0.8731(13) 0.4869(3) 0.052(3) Uani 1 1 d . . . . .
H30A H 0.6184 0.9458 0.4712 0.062 Uiso 1 1 calc R U . . .
H30B H 0.6311 0.8289 0.5024 0.062 Uiso 1 1 calc R U . . .
H30C H 0.5625 0.9239 0.5011 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5283(4) -0.0607(9) 0.3717(2) 0.0172(16) Uani 1 1 d . . . . .
H31A H 0.5374 -0.1675 0.3770 0.021 Uiso 1 1 calc R U . . .
H31B H 0.5313 0.0035 0.3928 0.021 Uiso 1 1 calc R U . . .
C32 C 0.4952(4) 0.0274(11) 0.2952(2) 0.0225(17) Uani 1 1 d . . . . .
H32A H 0.4847 0.1274 0.2853 0.027 Uiso 1 1 calc R U . . .
H32B H 0.4941 -0.0526 0.2772 0.027 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C31 2.022(8) . ?
Rh1 C32 2.028(9) . ?
Rh1 C4 2.233(8) . ?
Rh1 C3 2.249(8) . ?
Rh1 C2 2.260(8) . ?
Rh1 S1 2.292(2) . ?
Rh1 C5 2.310(8) . ?
Rh1 C1 2.325(8) . ?
Rh1 Rh2 2.6280(8) . ?
Rh2 C31 2.037(8) . ?
Rh2 C32 2.040(8) . ?
Rh2 C18 2.213(8) . ?
Rh2 C19 2.233(7) . ?
Rh2 C17 2.243(9) . ?
Rh2 C20 2.247(8) . ?
Rh2 C16 2.262(7) . ?
Rh2 S2 2.270(2) . ?
S1 O2 1.13(5) . ?
S1 O1 1.457(7) . ?
S1 O6 1.659(7) . ?
S1 O5 2.09(6) . ?
S2 O3 1.429(8) . ?
S2 O4 1.444(7) . ?
S2 O5 1.69(6) . ?
S2 O6 1.703(7) . ?
O2 O6 1.56(5) . ?
O3 O5 1.43(6) . ?
O5 O6 1.67(6) . ?
C1 C5 1.415(12) . ?
C1 C2 1.430(11) . ?
C1 C6 1.507(12) . ?
C2 C3 1.428(12) . ?
C2 C7 1.494(12) . ?
C3 C4 1.438(12) . ?
C3 C8 1.498(11) . ?
C4 C5 1.435(12) . ?
C4 C9 1.494(12) . ?
C5 C10 1.493(12) . ?
C6 C11 1.534(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.502(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.515(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.491(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.421(12) . ?
C16 C20 1.445(11) . ?
C16 C21 1.489(11) . ?
C17 C18 1.422(11) . ?
C17 C22 1.511(11) . ?
C18 C19 1.450(12) . ?
C18 C23 1.479(12) . ?
C19 C20 1.400(12) . ?
C19 C24 1.491(12) . ?
C20 C25 1.504(12) . ?
C21 C26 1.524(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.509(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.514(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
C31 Rh1 C32 99.2(3) . . ?
C31 Rh1 C4 159.9(3) . . ?
C32 Rh1 C4 98.5(3) . . ?
C31 Rh1 C3 127.6(3) . . ?
C32 Rh1 C3 132.6(3) . . ?
C4 Rh1 C3 37.4(3) . . ?
C31 Rh1 C2 98.3(3) . . ?
C32 Rh1 C2 155.4(3) . . ?
C4 Rh1 C2 62.0(3) . . ?
C3 Rh1 C2 36.9(3) . . ?
C31 Rh1 S1 88.2(2) . . ?
C32 Rh1 S1 88.6(3) . . ?
C4 Rh1 S1 101.5(2) . . ?
C3 Rh1 S1 86.4(2) . . ?
C2 Rh1 S1 109.0(2) . . ?
C31 Rh1 C5 132.0(3) . . ?
C32 Rh1 C5 94.6(3) . . ?
C4 Rh1 C5 36.8(3) . . ?
C3 Rh1 C5 61.3(3) . . ?
C2 Rh1 C5 60.9(3) . . ?
S1 Rh1 C5 138.1(2) . . ?
C31 Rh1 C1 101.6(3) . . ?
C32 Rh1 C1 122.4(3) . . ?
C4 Rh1 C1 60.6(3) . . ?
C3 Rh1 C1 60.5(3) . . ?
C2 Rh1 C1 36.3(3) . . ?
S1 Rh1 C1 144.6(2) . . ?
C5 Rh1 C1 35.6(3) . . ?
C31 Rh1 Rh2 49.9(2) . . ?
C32 Rh1 Rh2 50.0(2) . . ?
C4 Rh1 Rh2 144.7(2) . . ?
C3 Rh1 Rh2 177.4(2) . . ?
C2 Rh1 Rh2 140.8(2) . . ?
S1 Rh1 Rh2 94.01(6) . . ?
C5 Rh1 Rh2 119.5(2) . . ?
C1 Rh1 Rh2 118.4(2) . . ?
C31 Rh2 C32 98.4(3) . . ?
C31 Rh2 C18 156.3(3) . . ?
C32 Rh2 C18 102.9(3) . . ?
C31 Rh2 C19 122.3(3) . . ?
C32 Rh2 C19 139.3(3) . . ?
C18 Rh2 C19 38.1(3) . . ?
C31 Rh2 C17 131.5(3) . . ?
C32 Rh2 C17 93.9(3) . . ?
C18 Rh2 C17 37.2(3) . . ?
C19 Rh2 C17 62.1(3) . . ?
C31 Rh2 C20 94.0(3) . . ?
C32 Rh2 C20 154.7(3) . . ?
C18 Rh2 C20 62.4(3) . . ?
C19 Rh2 C20 36.4(3) . . ?
C17 Rh2 C20 61.7(3) . . ?
C31 Rh2 C16 98.2(3) . . ?
C32 Rh2 C16 118.4(3) . . ?
C18 Rh2 C16 62.4(3) . . ?
C19 Rh2 C16 61.9(3) . . ?
C17 Rh2 C16 36.8(3) . . ?
C20 Rh2 C16 37.4(3) . . ?
C31 Rh2 S2 89.5(2) . . ?
C32 Rh2 S2 86.7(3) . . ?
C18 Rh2 S2 101.9(2) . . ?
C19 Rh2 S2 91.1(2) . . ?
C17 Rh2 S2 138.1(2) . . ?
C20 Rh2 S2 115.5(2) . . ?
C16 Rh2 S2 151.9(2) . . ?
C31 Rh2 Rh1 49.4(2) . . ?
C32 Rh2 Rh1 49.6(2) . . ?
C18 Rh2 Rh1 147.8(2) . . ?
C19 Rh2 Rh1 170.4(2) . . ?
C17 Rh2 Rh1 118.4(2) . . ?
C20 Rh2 Rh1 134.3(2) . . ?
C16 Rh2 Rh1 112.08(19) . . ?
S2 Rh2 Rh1 93.45(6) . . ?
O2 S1 O1 126(3) . . ?
O2 S1 O6 65(3) . . ?
O1 S1 O6 109.4(4) . . ?
O2 S1 O5 111(3) . . ?
O1 S1 O5 64.7(17) . . ?
O6 S1 O5 51.5(17) . . ?
O2 S1 Rh1 123(3) . . ?
O1 S1 Rh1 110.3(3) . . ?
O6 S1 Rh1 107.2(3) . . ?
O5 S1 Rh1 99.7(18) . . ?
O3 S2 O4 114.2(4) . . ?
O3 S2 O5 54(2) . . ?
O4 S2 O5 141(2) . . ?
O3 S2 O6 105.9(4) . . ?
O4 S2 O6 98.1(4) . . ?
O5 S2 O6 59(2) . . ?
O3 S2 Rh2 113.4(3) . . ?
O4 S2 Rh2 114.9(3) . . ?
O5 S2 Rh2 103(2) . . ?
O6 S2 Rh2 108.5(2) . . ?
S1 O2 O6 74(3) . . ?
O5 O3 S2 72(3) . . ?
O3 O5 O6 108(4) . . ?
O3 O5 S2 54(2) . . ?
O6 O5 S2 61(2) . . ?
O3 O5 S1 155(4) . . ?
O6 O5 S1 50.9(17) . . ?
S2 O5 S1 101(3) . . ?
O2 O6 S1 40.8(19) . . ?
O2 O6 O5 114(3) . . ?
S1 O6 O5 78(2) . . ?
O2 O6 S2 158(2) . . ?
S1 O6 S2 121.0(4) . . ?
O5 O6 S2 60(2) . . ?
C5 C1 C2 108.9(7) . . ?
C5 C1 C6 125.1(8) . . ?
C2 C1 C6 125.3(8) . . ?
C5 C1 Rh1 71.6(5) . . ?
C2 C1 Rh1 69.3(4) . . ?
C6 C1 Rh1 132.0(5) . . ?
C3 C2 C1 107.6(7) . . ?
C3 C2 C7 124.7(8) . . ?
C1 C2 C7 127.3(8) . . ?
C3 C2 Rh1 71.1(5) . . ?
C1 C2 Rh1 74.4(5) . . ?
C7 C2 Rh1 125.3(6) . . ?
C2 C3 C4 107.7(7) . . ?
C2 C3 C8 126.1(8) . . ?
C4 C3 C8 126.2(8) . . ?
C2 C3 Rh1 71.9(5) . . ?
C4 C3 Rh1 70.7(4) . . ?
C8 C3 Rh1 123.5(6) . . ?
C5 C4 C3 107.9(8) . . ?
C5 C4 C9 126.3(8) . . ?
C3 C4 C9 125.4(8) . . ?
C5 C4 Rh1 74.5(5) . . ?
C3 C4 Rh1 71.9(5) . . ?
C9 C4 Rh1 125.4(6) . . ?
C1 C5 C4 107.7(7) . . ?
C1 C5 C10 127.1(8) . . ?
C4 C5 C10 125.0(8) . . ?
C1 C5 Rh1 72.8(5) . . ?
C4 C5 Rh1 68.7(4) . . ?
C10 C5 Rh1 128.1(6) . . ?
C1 C6 C11 113.7(7) . . ?
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 111.5(7) . . ?
C12 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 114.8(7) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 115.4(8) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 114.3(9) . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 106.8(7) . . ?
C17 C16 C21 127.0(7) . . ?
C20 C16 C21 126.0(8) . . ?
C17 C16 Rh2 70.9(5) . . ?
C20 C16 Rh2 70.7(4) . . ?
C21 C16 Rh2 126.7(5) . . ?
C16 C17 C18 109.3(7) . . ?
C16 C17 C22 126.4(8) . . ?
C18 C17 C22 124.2(8) . . ?
C16 C17 Rh2 72.3(5) . . ?
C18 C17 Rh2 70.2(5) . . ?
C22 C17 Rh2 126.7(6) . . ?
C17 C18 C19 106.9(7) . . ?
C17 C18 C23 127.1(8) . . ?
C19 C18 C23 125.7(8) . . ?
C17 C18 Rh2 72.6(5) . . ?
C19 C18 Rh2 71.7(4) . . ?
C23 C18 Rh2 125.8(6) . . ?
C20 C19 C18 108.2(7) . . ?
C20 C19 C24 127.6(8) . . ?
C18 C19 C24 124.0(8) . . ?
C20 C19 Rh2 72.3(4) . . ?
C18 C19 Rh2 70.2(4) . . ?
C24 C19 Rh2 126.6(6) . . ?
C19 C20 C16 108.8(7) . . ?
C19 C20 C25 125.1(8) . . ?
C16 C20 C25 126.0(8) . . ?
C19 C20 Rh2 71.2(4) . . ?
C16 C20 Rh2 71.9(4) . . ?
C25 C20 Rh2 126.3(6) . . ?
C16 C21 C26 116.4(7) . . ?
C16 C21 H21A 108.2 . . ?
C26 C21 H21A 108.2 . . ?
C16 C21 H21B 108.2 . . ?
C26 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
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 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C21 109.3(7) . . ?
C27 C26 H26A 109.8 . . ?
C21 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C21 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 115.9(7) . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C29 C28 C27 112.5(8) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 114.4(9) . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Rh1 C31 Rh2 80.7(3) . . ?
Rh1 C31 H31A 115.2 . . ?
Rh2 C31 H31A 115.2 . . ?
Rh1 C31 H31B 115.2 . . ?
Rh2 C31 H31B 115.2 . . ?
H31A C31 H31B 112.2 . . ?
Rh1 C32 Rh2 80.5(3) . . ?
Rh1 C32 H32A 115.2 . . ?
Rh2 C32 H32A 115.2 . . ?
Rh1 C32 H32B 115.2 . . ?
Rh2 C32 H32B 115.2 . . ?
H32A C32 H32B 112.2 . . ?

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
O1 S1 O2 O6 -97(2) . . . . ?
O5 S1 O2 O6 -23(3) . . . . ?
Rh1 S1 O2 O6 95(2) . . . . ?
O4 S2 O3 O5 -136(3) . . . . ?
O6 S2 O3 O5 -29(3) . . . . ?
Rh2 S2 O3 O5 89(3) . . . . ?
S2 O3 O5 O6 30(2) . . . . ?
S2 O3 O5 S1 2(9) . . . . ?
O4 S2 O5 O3 85(3) . . . . ?
O6 S2 O5 O3 147(3) . . . . ?
Rh2 S2 O5 O3 -109.5(15) . . . . ?
O3 S2 O5 O6 -147(3) . . . . ?
O4 S2 O5 O6 -62(3) . . . . ?
Rh2 S2 O5 O6 103.9(13) . . . . ?
O3 S2 O5 S1 -179(4) . . . . ?
O4 S2 O5 S1 -94(3) . . . . ?
O6 S2 O5 S1 -32.4(13) . . . . ?
Rh2 S2 O5 S1 72(2) . . . . ?
S1 O2 O6 O5 30(4) . . . . ?
S1 O2 O6 S2 -38(7) . . . . ?
O1 S1 O6 O2 121(3) . . . . ?
O5 S1 O6 O2 152(4) . . . . ?
Rh1 S1 O6 O2 -119(3) . . . . ?
O2 S1 O6 O5 -152(4) . . . . ?
O1 S1 O6 O5 -31(2) . . . . ?
Rh1 S1 O6 O5 89(2) . . . . ?
O2 S1 O6 S2 165(3) . . . . ?
O1 S1 O6 S2 -74.0(6) . . . . ?
O5 S1 O6 S2 -43(2) . . . . ?
Rh1 S1 O6 S2 45.6(5) . . . . ?
O3 O5 O6 O2 175(3) . . . . ?
S2 O5 O6 O2 -157(2) . . . . ?
S1 O5 O6 O2 -20(3) . . . . ?
O3 O5 O6 S1 -165(4) . . . . ?
S2 O5 O6 S1 -137.3(17) . . . . ?
O3 O5 O6 S2 -28(2) . . . . ?
S1 O5 O6 S2 137.3(17) . . . . ?
O3 S2 O6 O2 106(5) . . . . ?
O4 S2 O6 O2 -136(5) . . . . ?
O5 S2 O6 O2 78(6) . . . . ?
Rh2 S2 O6 O2 -16(5) . . . . ?
O3 S2 O6 S1 78.1(6) . . . . ?
O4 S2 O6 S1 -163.8(5) . . . . ?
O5 S2 O6 S1 51(3) . . . . ?
Rh2 S2 O6 S1 -44.0(5) . . . . ?
O3 S2 O6 O5 27(3) . . . . ?
O4 S2 O6 O5 146(3) . . . . ?
Rh2 S2 O6 O5 -95(3) . . . . ?
C5 C1 C2 C3 -2.9(9) . . . . ?
C6 C1 C2 C3 168.6(7) . . . . ?
Rh1 C1 C2 C3 -63.8(5) . . . . ?
C5 C1 C2 C7 -176.4(8) . . . . ?
C6 C1 C2 C7 -4.9(13) . . . . ?
Rh1 C1 C2 C7 122.7(9) . . . . ?
C5 C1 C2 Rh1 60.9(6) . . . . ?
C6 C1 C2 Rh1 -127.6(8) . . . . ?
C1 C2 C3 C4 3.9(9) . . . . ?
C7 C2 C3 C4 177.6(8) . . . . ?
Rh1 C2 C3 C4 -62.0(5) . . . . ?
C1 C2 C3 C8 -175.3(8) . . . . ?
C7 C2 C3 C8 -1.6(13) . . . . ?
Rh1 C2 C3 C8 118.7(8) . . . . ?
C1 C2 C3 Rh1 65.9(5) . . . . ?
C7 C2 C3 Rh1 -120.3(8) . . . . ?
C2 C3 C4 C5 -3.5(9) . . . . ?
C8 C3 C4 C5 175.7(8) . . . . ?
Rh1 C3 C4 C5 -66.4(5) . . . . ?
C2 C3 C4 C9 -176.2(8) . . . . ?
C8 C3 C4 C9 3.1(13) . . . . ?
Rh1 C3 C4 C9 121.0(8) . . . . ?
C2 C3 C4 Rh1 62.8(6) . . . . ?
C8 C3 C4 Rh1 -117.9(8) . . . . ?
C2 C1 C5 C4 0.6(9) . . . . ?
C6 C1 C5 C4 -170.8(7) . . . . ?
Rh1 C1 C5 C4 60.2(5) . . . . ?
C2 C1 C5 C10 175.2(8) . . . . ?
C6 C1 C5 C10 3.7(13) . . . . ?
Rh1 C1 C5 C10 -125.2(8) . . . . ?
C2 C1 C5 Rh1 -59.5(6) . . . . ?
C6 C1 C5 Rh1 129.0(8) . . . . ?
C3 C4 C5 C1 1.8(9) . . . . ?
C9 C4 C5 C1 174.3(8) . . . . ?
Rh1 C4 C5 C1 -62.8(6) . . . . ?
C3 C4 C5 C10 -172.9(8) . . . . ?
C9 C4 C5 C10 -0.4(13) . . . . ?
Rh1 C4 C5 C10 122.4(8) . . . . ?
C3 C4 C5 Rh1 64.6(5) . . . . ?
C9 C4 C5 Rh1 -122.8(9) . . . . ?
C5 C1 C6 C11 90.7(10) . . . . ?
C2 C1 C6 C11 -79.4(11) . . . . ?
Rh1 C1 C6 C11 -172.7(6) . . . . ?
C1 C6 C11 C12 177.2(8) . . . . ?
C6 C11 C12 C13 -179.2(8) . . . . ?
C11 C12 C13 C14 174.1(8) . . . . ?
C12 C13 C14 C15 -174.8(9) . . . . ?
C20 C16 C17 C18 1.2(9) . . . . ?
C21 C16 C17 C18 177.1(7) . . . . ?
Rh2 C16 C17 C18 -60.8(6) . . . . ?
C20 C16 C17 C22 -175.0(8) . . . . ?
C21 C16 C17 C22 0.9(13) . . . . ?
Rh2 C16 C17 C22 123.0(8) . . . . ?
C20 C16 C17 Rh2 62.0(5) . . . . ?
C21 C16 C17 Rh2 -122.1(8) . . . . ?
C16 C17 C18 C19 -1.8(9) . . . . ?
C22 C17 C18 C19 174.4(7) . . . . ?
Rh2 C17 C18 C19 -64.0(5) . . . . ?
C16 C17 C18 C23 -175.8(8) . . . . ?
C22 C17 C18 C23 0.5(13) . . . . ?
Rh2 C17 C18 C23 122.1(8) . . . . ?
C16 C17 C18 Rh2 62.1(6) . . . . ?
C22 C17 C18 Rh2 -121.6(8) . . . . ?
C17 C18 C19 C20 1.8(8) . . . . ?
C23 C18 C19 C20 175.8(8) . . . . ?
Rh2 C18 C19 C20 -62.7(5) . . . . ?
C17 C18 C19 C24 -174.1(7) . . . . ?
C23 C18 C19 C24 0.0(12) . . . . ?
Rh2 C18 C19 C24 121.4(8) . . . . ?
C17 C18 C19 Rh2 64.5(5) . . . . ?
C23 C18 C19 Rh2 -121.4(8) . . . . ?
C18 C19 C20 C16 -1.1(8) . . . . ?
C24 C19 C20 C16 174.6(8) . . . . ?
Rh2 C19 C20 C16 -62.5(5) . . . . ?
C18 C19 C20 C25 -176.9(7) . . . . ?
C24 C19 C20 C25 -1.2(13) . . . . ?
Rh2 C19 C20 C25 121.7(8) . . . . ?
C18 C19 C20 Rh2 61.4(5) . . . . ?
C24 C19 C20 Rh2 -123.0(8) . . . . ?
C17 C16 C20 C19 0.0(9) . . . . ?
C21 C16 C20 C19 -176.0(7) . . . . ?
Rh2 C16 C20 C19 62.1(5) . . . . ?
C17 C16 C20 C25 175.7(8) . . . . ?
C21 C16 C20 C25 -0.2(12) . . . . ?
Rh2 C16 C20 C25 -122.2(8) . . . . ?
C17 C16 C20 Rh2 -62.1(5) . . . . ?
C21 C16 C20 Rh2 122.0(7) . . . . ?
C17 C16 C21 C26 -105.7(9) . . . . ?
C20 C16 C21 C26 69.5(11) . . . . ?
Rh2 C16 C21 C26 161.4(6) . . . . ?
C16 C21 C26 C27 177.6(7) . . . . ?
C21 C26 C27 C28 -176.1(8) . . . . ?
C26 C27 C28 C29 178.3(8) . . . . ?
C27 C28 C29 C30 178.0(9) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        2_Hex
_chemical_properties_physical    Photo-sensitive
