# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_sample1
_database_code_depnum_ccdc_archive 'CCDC 2113493'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   15.0178(5)
_cell_length_b                   19.5152(7)
_cell_length_c                   10.5665(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.806(3)
_cell_angle_gamma                90.0000
_cell_volume                     3089.95(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8211
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      31.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.239
_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  0.843
_exptl_absorpt_correction_T_max  0.883

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

_diffrn_ambient_temperature      296
_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            16536
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_theta_max         31.283
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7972
_reflns_number_gt                7446
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.683
_reflns_Friedel_fraction_full    0.846

#==============================================================================
# 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          0.0320
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0716
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7972
_refine_ls_number_parameters     353
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0390P)²+1.3574P] 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          0.000
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(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)
;

#==============================================================================
# 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 0.43879(2) 0.14365(2) 0.55990(3) 0.02871(7) Uani 1 1 d . . . . .
Rh2 Rh 0.51408(2) 0.23214(2) 0.41231(2) 0.03032(8) Uani 1 1 d . . . . .
S1 S 0.31366(7) 0.15531(6) 0.42545(11) 0.0386(2) Uani 1 1 d . . . . .
S2 S 0.38090(8) 0.23335(7) 0.29396(11) 0.0400(3) Uani 1 1 d . . . . .
O1 O 0.2908(3) 0.0950(2) 0.3499(5) 0.0601(11) Uani 1 1 d . . . . .
O2 O 0.2383(3) 0.1887(3) 0.4791(5) 0.0627(11) Uani 1 1 d . . . . .
O3 O 0.3844(3) 0.2016(3) 0.1691(4) 0.0585(11) Uani 1 1 d . . . . .
O4 O 0.3319(3) 0.2976(3) 0.2957(5) 0.0620(11) Uani 1 1 d . . . . .
O7 O 0.7531(5) -0.0354(5) 0.6059(9) 0.125(3) Uani 1 1 d . . . . .
O8 O 0.4962(4) 0.5474(3) 0.3300(6) 0.0861(17) Uani 1 1 d . . . . .
C1 C 0.5314(3) 0.0790(3) 0.6872(4) 0.0393(9) Uani 1 1 d . . . . .
C2 C 0.4611(4) 0.0373(3) 0.6331(5) 0.0451(11) Uani 1 1 d . . . . .
C3 C 0.3798(4) 0.0618(4) 0.6732(6) 0.0601(17) Uani 1 1 d . . . . .
C4 C 0.3985(5) 0.1190(4) 0.7543(6) 0.0647(19) Uani 1 1 d . . . . .
C5 C 0.4917(5) 0.1295(3) 0.7638(5) 0.0531(14) Uani 1 1 d . . . . .
C6 C 0.6287(4) 0.0694(4) 0.6749(8) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.6590 0.1126 0.6926 0.087 Uiso 1 1 calc R U . . .
H6B H 0.6384 0.0568 0.5881 0.087 Uiso 1 1 calc R U . . .
C7 C 0.4740(8) -0.0252(4) 0.5534(8) 0.094(3) Uani 1 1 d . . . . .
H7A H 0.4300 -0.0258 0.4833 0.113 Uiso 1 1 calc R U . . .
H7B H 0.4679 -0.0656 0.6041 0.113 Uiso 1 1 calc R U . . .
H7C H 0.5326 -0.0242 0.5220 0.113 Uiso 1 1 calc R U . . .
C8 C 0.2917(6) 0.0283(7) 0.6407(11) 0.126(6) Uani 1 1 d . . . . .
H8A H 0.2749 0.0016 0.7116 0.151 Uiso 1 1 calc R U . . .
H8B H 0.2964 -0.0010 0.5685 0.151 Uiso 1 1 calc R U . . .
H8C H 0.2474 0.0628 0.6212 0.151 Uiso 1 1 calc R U . . .
C9 C 0.3302(10) 0.1564(7) 0.8250(10) 0.145(7) Uani 1 1 d . . . . .
H9A H 0.3481 0.2033 0.8367 0.174 Uiso 1 1 calc R U . . .
H9B H 0.3251 0.1352 0.9062 0.174 Uiso 1 1 calc R U . . .
H9C H 0.2735 0.1546 0.7773 0.174 Uiso 1 1 calc R U . . .
C10 C 0.5402(10) 0.1794(4) 0.8479(8) 0.112(4) Uani 1 1 d . . . . .
H10A H 0.5484 0.1607 0.9319 0.134 Uiso 1 1 calc R U . . .
H10B H 0.5064 0.2211 0.8502 0.134 Uiso 1 1 calc R U . . .
H10C H 0.5974 0.1889 0.8161 0.134 Uiso 1 1 calc R U . . .
C11 C 0.6697(4) 0.0148(5) 0.7637(8) 0.076(2) Uani 1 1 d . . . . .
H11A H 0.6741 0.0320 0.8500 0.091 Uiso 1 1 calc R U . . .
H11B H 0.6319 -0.0255 0.7608 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7621(5) -0.0041(7) 0.7241(11) 0.106(4) Uani 1 1 d . . . . .
H12A H 0.7985 0.0368 0.7199 0.127 Uiso 1 1 calc R U . . .
H12B H 0.7909 -0.0351 0.7858 0.127 Uiso 1 1 calc R U . . .
C13 C 0.8314(9) -0.0525(13) 0.5529(14) 0.199(11) Uani 1 1 d . . . . .
H13A H 0.8674 -0.0801 0.6116 0.239 Uiso 1 1 calc R U . . .
H13B H 0.8633 -0.0115 0.5342 0.239 Uiso 1 1 calc R U . . .
H13C H 0.8182 -0.0779 0.4761 0.239 Uiso 1 1 calc R U . . .
C14 C 0.5780(3) 0.3344(3) 0.3997(5) 0.0432(10) Uani 1 1 d . . . . .
C15 C 0.5804(3) 0.3003(3) 0.2788(5) 0.0431(11) Uani 1 1 d . . . . .
C16 C 0.6344(3) 0.2401(3) 0.2958(5) 0.0411(10) Uani 1 1 d . . . . .
C17 C 0.6667(3) 0.2381(3) 0.4262(5) 0.0410(10) Uani 1 1 d . . . . .
C18 C 0.6326(3) 0.2957(3) 0.4904(5) 0.0403(10) Uani 1 1 d . . . . .
C19 C 0.5370(3) 0.4021(3) 0.4197(8) 0.0604(17) Uani 1 1 d . . . . .
H19A H 0.5214 0.4058 0.5071 0.072 Uiso 1 1 calc R U . . .
H19B H 0.4826 0.4063 0.3654 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5409(5) 0.3245(4) 0.1528(6) 0.0634(17) Uani 1 1 d . . . . .
H20A H 0.5050 0.2887 0.1134 0.076 Uiso 1 1 calc R U . . .
H20B H 0.5879 0.3363 0.0995 0.076 Uiso 1 1 calc R U . . .
H20C H 0.5044 0.3641 0.1647 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6601(5) 0.1928(4) 0.1923(7) 0.0664(17) Uani 1 1 d . . . . .
H21A H 0.7077 0.2129 0.1487 0.080 Uiso 1 1 calc R U . . .
H21B H 0.6095 0.1855 0.1334 0.080 Uiso 1 1 calc R U . . .
H21C H 0.6794 0.1497 0.2284 0.080 Uiso 1 1 calc R U . . .
C22 C 0.7344(4) 0.1879(4) 0.4806(8) 0.0590(15) Uani 1 1 d . . . . .
H22A H 0.7154 0.1422 0.4592 0.071 Uiso 1 1 calc R U . . .
H22B H 0.7403 0.1927 0.5712 0.071 Uiso 1 1 calc R U . . .
H22C H 0.7909 0.1967 0.4464 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6564(4) 0.3153(4) 0.6244(6) 0.0644(18) Uani 1 1 d . . . . .
H23A H 0.7122 0.3394 0.6295 0.077 Uiso 1 1 calc R U . . .
H23B H 0.6617 0.2747 0.6758 0.077 Uiso 1 1 calc R U . . .
H23C H 0.6106 0.3442 0.6544 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6013(4) 0.4607(4) 0.3902(11) 0.082(3) Uani 1 1 d . . . . .
H24A H 0.6576 0.4535 0.4389 0.098 Uiso 1 1 calc R U . . .
H24B H 0.6130 0.4585 0.3011 0.098 Uiso 1 1 calc R U . . .
C25 C 0.5674(5) 0.5311(4) 0.4188(10) 0.079(2) Uani 1 1 d . . . . .
H25A H 0.5471 0.5323 0.5040 0.095 Uiso 1 1 calc R U . . .
H25B H 0.6150 0.5644 0.4137 0.095 Uiso 1 1 calc R U . . .
C26 C 0.4656(8) 0.6119(4) 0.3533(10) 0.093(3) Uani 1 1 d . . . . .
H26A H 0.5152 0.6430 0.3630 0.112 Uiso 1 1 calc R U . . .
H26B H 0.4344 0.6116 0.4297 0.112 Uiso 1 1 calc R U . . .
H26C H 0.4258 0.6265 0.2836 0.112 Uiso 1 1 calc R U . . .
C27 C 0.5031(3) 0.1276(3) 0.3969(4) 0.0340(9) Uani 1 1 d . . . . .
H27A H 0.5589 0.1026 0.4079 0.041 Uiso 1 1 calc R U . . .
H27B H 0.4656 0.1113 0.3248 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4378(4) 0.2486(2) 0.5629(6) 0.0370(8) Uani 1 1 d . . . . .
H28A H 0.3801 0.2696 0.5421 0.044 Uiso 1 1 calc R U . . .
H28B H 0.4688 0.2694 0.6367 0.044 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 C28 2.048(5) . ?
Rh1 C27 2.054(5) . ?
Rh1 C3 2.216(6) . ?
Rh1 C2 2.232(5) . ?
Rh1 C4 2.232(5) . ?
Rh1 C1 2.255(4) . ?
Rh1 C5 2.263(4) . ?
Rh1 S1 2.2906(11) . ?
Rh1 Rh2 2.6319(4) . ?
Rh2 C28 2.047(6) . ?
Rh2 C27 2.052(5) . ?
Rh2 C15 2.222(5) . ?
Rh2 C14 2.222(5) . ?
Rh2 C16 2.259(5) . ?
Rh2 C18 2.279(4) . ?
Rh2 S2 2.2875(10) . ?
Rh2 C17 2.290(4) . ?
S1 O1 1.450(5) . ?
S1 O2 1.453(5) . ?
S1 S2 2.3358(17) . ?
S2 O4 1.454(5) . ?
S2 O3 1.461(4) . ?
O7 C13 1.377(13) . ?
O7 C12 1.389(15) . ?
O8 C26 1.368(11) . ?
O8 C25 1.412(10) . ?
C1 C2 1.423(7) . ?
C1 C5 1.431(8) . ?
C1 C6 1.488(7) . ?
C2 C3 1.403(9) . ?
C2 C7 1.502(9) . ?
C3 C4 1.425(11) . ?
C3 C8 1.494(10) . ?
C4 C5 1.412(10) . ?
C4 C9 1.497(9) . ?
C5 C10 1.477(9) . ?
C6 C11 1.522(9) . ?
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 1.520(10) . ?
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 1.434(7) . ?
C14 C15 1.442(8) . ?
C14 C19 1.480(8) . ?
C15 C16 1.433(8) . ?
C15 C20 1.498(8) . ?
C16 C17 1.430(7) . ?
C16 C21 1.501(8) . ?
C17 C18 1.425(8) . ?
C17 C22 1.499(8) . ?
C18 C23 1.487(7) . ?
C19 C24 1.541(9) . ?
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 1.503(10) . ?
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Rh1 C27 99.8(2) . . ?
C28 Rh1 C3 135.1(3) . . ?
C27 Rh1 C3 124.8(3) . . ?
C28 Rh1 C2 157.7(2) . . ?
C27 Rh1 C2 94.6(2) . . ?
C3 Rh1 C2 36.8(2) . . ?
C28 Rh1 C4 101.4(3) . . ?
C27 Rh1 C4 155.5(2) . . ?
C3 Rh1 C4 37.4(3) . . ?
C2 Rh1 C4 61.6(2) . . ?
C28 Rh1 C1 123.7(2) . . ?
C27 Rh1 C1 96.26(18) . . ?
C3 Rh1 C1 61.8(2) . . ?
C2 Rh1 C1 37.0(2) . . ?
C4 Rh1 C1 61.63(19) . . ?
C28 Rh1 C5 96.3(2) . . ?
C27 Rh1 C5 128.7(2) . . ?
C3 Rh1 C5 61.7(2) . . ?
C2 Rh1 C5 61.44(19) . . ?
C4 Rh1 C5 36.6(3) . . ?
C1 Rh1 C5 36.9(2) . . ?
C28 Rh1 S1 84.48(17) . . ?
C27 Rh1 S1 84.68(13) . . ?
C3 Rh1 S1 93.76(15) . . ?
C2 Rh1 S1 113.91(15) . . ?
C4 Rh1 S1 109.32(19) . . ?
C1 Rh1 S1 150.87(14) . . ?
C5 Rh1 S1 145.52(19) . . ?
C28 Rh1 Rh2 50.00(17) . . ?
C27 Rh1 Rh2 50.11(14) . . ?
C3 Rh1 Rh2 174.9(2) . . ?
C2 Rh1 Rh2 139.01(15) . . ?
C4 Rh1 Rh2 147.1(2) . . ?
C1 Rh1 Rh2 116.63(13) . . ?
C5 Rh1 Rh2 120.42(17) . . ?
S1 Rh1 Rh2 86.24(3) . . ?
C28 Rh2 C27 99.9(2) . . ?
C28 Rh2 C15 134.2(2) . . ?
C27 Rh2 C15 125.6(2) . . ?
C28 Rh2 C14 99.9(2) . . ?
C27 Rh2 C14 157.00(19) . . ?
C15 Rh2 C14 37.9(2) . . ?
C28 Rh2 C16 157.3(2) . . ?
C27 Rh2 C16 95.04(19) . . ?
C15 Rh2 C16 37.3(2) . . ?
C14 Rh2 C16 62.68(19) . . ?
C28 Rh2 C18 95.6(2) . . ?
C27 Rh2 C18 128.80(19) . . ?
C15 Rh2 C18 62.07(18) . . ?
C14 Rh2 C18 37.12(19) . . ?
C16 Rh2 C18 61.71(18) . . ?
C28 Rh2 S2 84.79(17) . . ?
C27 Rh2 S2 84.51(13) . . ?
C15 Rh2 S2 93.39(13) . . ?
C14 Rh2 S2 108.87(13) . . ?
C16 Rh2 S2 113.81(14) . . ?
C18 Rh2 S2 145.66(14) . . ?
C28 Rh2 C17 123.5(2) . . ?
C27 Rh2 C17 97.51(19) . . ?
C15 Rh2 C17 61.40(18) . . ?
C14 Rh2 C17 61.53(18) . . ?
C16 Rh2 C17 36.65(18) . . ?
C18 Rh2 C17 36.36(19) . . ?
S2 Rh2 C17 150.42(14) . . ?
C28 Rh2 Rh1 50.03(14) . . ?
C27 Rh2 Rh1 50.17(13) . . ?
C15 Rh2 Rh1 175.75(16) . . ?
C14 Rh2 Rh1 146.01(14) . . ?
C16 Rh2 Rh1 139.36(14) . . ?
C18 Rh2 Rh1 119.92(13) . . ?
S2 Rh2 Rh1 86.34(3) . . ?
C17 Rh2 Rh1 117.59(13) . . ?
O1 S1 O2 114.6(3) . . ?
O1 S1 Rh1 114.5(2) . . ?
O2 S1 Rh1 115.5(2) . . ?
O1 S1 S2 107.3(2) . . ?
O2 S1 S2 108.6(2) . . ?
Rh1 S1 S2 93.69(5) . . ?
O4 S2 O3 115.2(3) . . ?
O4 S2 Rh2 115.27(19) . . ?
O3 S2 Rh2 113.98(18) . . ?
O4 S2 S1 108.4(2) . . ?
O3 S2 S1 107.7(2) . . ?
Rh2 S2 S1 93.72(5) . . ?
C13 O7 C12 115.9(12) . . ?
C26 O8 C25 109.7(7) . . ?
C2 C1 C5 107.2(5) . . ?
C2 C1 C6 126.9(6) . . ?
C5 C1 C6 125.8(6) . . ?
C2 C1 Rh1 70.6(3) . . ?
C5 C1 Rh1 71.8(3) . . ?
C6 C1 Rh1 126.1(4) . . ?
C3 C2 C1 108.8(5) . . ?
C3 C2 C7 126.4(7) . . ?
C1 C2 C7 124.7(7) . . ?
C3 C2 Rh1 71.0(3) . . ?
C1 C2 Rh1 72.4(3) . . ?
C7 C2 Rh1 125.7(4) . . ?
C2 C3 C4 107.9(5) . . ?
C2 C3 C8 123.8(9) . . ?
C4 C3 C8 128.1(9) . . ?
C2 C3 Rh1 72.2(3) . . ?
C4 C3 Rh1 71.9(4) . . ?
C8 C3 Rh1 124.8(5) . . ?
C5 C4 C3 108.2(5) . . ?
C5 C4 C9 127.1(10) . . ?
C3 C4 C9 124.5(10) . . ?
C5 C4 Rh1 72.9(3) . . ?
C3 C4 Rh1 70.7(3) . . ?
C9 C4 Rh1 126.2(5) . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 C10 125.8(8) . . ?
C1 C5 C10 126.0(8) . . ?
C4 C5 Rh1 70.5(3) . . ?
C1 C5 Rh1 71.3(3) . . ?
C10 C5 Rh1 128.3(5) . . ?
C1 C6 C11 113.2(5) . . ?
C1 C6 H6A 108.9 . . ?
C11 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C11 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 109.8(6) . . ?
C12 C11 H11A 109.7 . . ?
C6 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C6 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O7 C12 C11 108.6(8) . . ?
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(4) . . ?
C18 C14 C19 126.8(5) . . ?
C15 C14 C19 125.0(6) . . ?
C18 C14 Rh2 73.6(3) . . ?
C15 C14 Rh2 71.1(3) . . ?
C19 C14 Rh2 127.5(4) . . ?
C16 C15 C14 108.3(4) . . ?
C16 C15 C20 123.9(6) . . ?
C14 C15 C20 127.6(6) . . ?
C16 C15 Rh2 72.7(3) . . ?
C14 C15 Rh2 71.1(3) . . ?
C20 C15 Rh2 125.8(4) . . ?
C17 C16 C15 107.2(5) . . ?
C17 C16 C21 126.8(6) . . ?
C15 C16 C21 125.7(5) . . ?
C17 C16 Rh2 72.9(3) . . ?
C15 C16 Rh2 70.0(3) . . ?
C21 C16 Rh2 127.5(4) . . ?
C18 C17 C16 109.2(4) . . ?
C18 C17 C22 126.1(5) . . ?
C16 C17 C22 124.4(6) . . ?
C18 C17 Rh2 71.4(3) . . ?
C16 C17 Rh2 70.5(3) . . ?
C22 C17 Rh2 129.9(4) . . ?
C17 C18 C14 107.7(4) . . ?
C17 C18 C23 125.7(5) . . ?
C14 C18 C23 126.4(5) . . ?
C17 C18 Rh2 72.2(3) . . ?
C14 C18 Rh2 69.3(2) . . ?
C23 C18 Rh2 128.1(4) . . ?
C14 C19 C24 111.2(5) . . ?
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 114.3(6) . . ?
C25 C24 H24A 108.7 . . ?
C19 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C19 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O8 C25 C24 108.9(7) . . ?
O8 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
O8 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
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 . . ?
Rh2 C27 Rh1 79.73(17) . . ?
Rh2 C27 H27A 115.3 . . ?
Rh1 C27 H27A 115.3 . . ?
Rh2 C27 H27B 115.3 . . ?
Rh1 C27 H27B 115.3 . . ?
H27A C27 H27B 112.3 . . ?
Rh2 C28 Rh1 79.97(19) . . ?
Rh2 C28 H28A 115.3 . . ?
Rh1 C28 H28A 115.3 . . ?
Rh2 C28 H28B 115.3 . . ?
Rh1 C28 H28B 115.3 . . ?
H28A C28 H28B 112.3 . . ?

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 C1 C2 C3 0.9(5) . . . . ?
C6 C1 C2 C3 176.8(5) . . . . ?
Rh1 C1 C2 C3 -62.1(4) . . . . ?
C5 C1 C2 C7 -175.4(5) . . . . ?
C6 C1 C2 C7 0.5(9) . . . . ?
Rh1 C1 C2 C7 121.6(6) . . . . ?
C5 C1 C2 Rh1 62.9(3) . . . . ?
C6 C1 C2 Rh1 -121.1(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C7 C2 C3 C4 175.7(6) . . . . ?
Rh1 C2 C3 C4 -63.5(4) . . . . ?
C1 C2 C3 C8 -176.6(6) . . . . ?
C7 C2 C3 C8 -0.4(10) . . . . ?
Rh1 C2 C3 C8 120.4(6) . . . . ?
C1 C2 C3 Rh1 63.0(3) . . . . ?
C7 C2 C3 Rh1 -120.8(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C8 C3 C4 C5 175.8(6) . . . . ?
Rh1 C3 C4 C5 -63.7(4) . . . . ?
C2 C3 C4 C9 -175.1(6) . . . . ?
C8 C3 C4 C9 0.8(10) . . . . ?
Rh1 C3 C4 C9 121.2(6) . . . . ?
C2 C3 C4 Rh1 63.7(4) . . . . ?
C8 C3 C4 Rh1 -120.5(7) . . . . ?
C3 C4 C5 C1 0.5(6) . . . . ?
C9 C4 C5 C1 175.4(6) . . . . ?
Rh1 C4 C5 C1 -61.8(3) . . . . ?
C3 C4 C5 C10 -173.9(6) . . . . ?
C9 C4 C5 C10 1.0(10) . . . . ?
Rh1 C4 C5 C10 123.8(6) . . . . ?
C3 C4 C5 Rh1 62.3(4) . . . . ?
C9 C4 C5 Rh1 -122.8(7) . . . . ?
C2 C1 C5 C4 -0.9(5) . . . . ?
C6 C1 C5 C4 -176.9(5) . . . . ?
Rh1 C1 C5 C4 61.3(3) . . . . ?
C2 C1 C5 C10 173.6(6) . . . . ?
C6 C1 C5 C10 -2.5(9) . . . . ?
Rh1 C1 C5 C10 -124.3(6) . . . . ?
C2 C1 C5 Rh1 -62.2(3) . . . . ?
C6 C1 C5 Rh1 121.8(5) . . . . ?
C2 C1 C6 C11 -79.8(9) . . . . ?
C5 C1 C6 C11 95.4(9) . . . . ?
Rh1 C1 C6 C11 -171.7(6) . . . . ?
C1 C6 C11 C12 166.4(9) . . . . ?
C13 O7 C12 C11 176.6(12) . . . . ?
C6 C11 C12 O7 -65.9(12) . . . . ?
C18 C14 C15 C16 1.4(6) . . . . ?
C19 C14 C15 C16 173.4(5) . . . . ?
Rh2 C14 C15 C16 -63.6(3) . . . . ?
C18 C14 C15 C20 -173.8(5) . . . . ?
C19 C14 C15 C20 -1.9(8) . . . . ?
Rh2 C14 C15 C20 121.1(5) . . . . ?
C18 C14 C15 Rh2 65.0(3) . . . . ?
C19 C14 C15 Rh2 -123.0(5) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C20 C15 C16 C17 174.2(5) . . . . ?
Rh2 C15 C16 C17 -63.8(3) . . . . ?
C14 C15 C16 C21 -175.1(5) . . . . ?
C20 C15 C16 C21 0.4(8) . . . . ?
Rh2 C15 C16 C21 122.4(5) . . . . ?
C14 C15 C16 Rh2 62.6(3) . . . . ?
C20 C15 C16 Rh2 -122.0(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C21 C16 C17 C18 174.4(5) . . . . ?
Rh2 C16 C17 C18 -61.2(3) . . . . ?
C15 C16 C17 C22 -172.5(5) . . . . ?
C21 C16 C17 C22 1.2(8) . . . . ?
Rh2 C16 C17 C22 125.6(5) . . . . ?
C15 C16 C17 Rh2 61.9(3) . . . . ?
C21 C16 C17 Rh2 -124.4(5) . . . . ?
C16 C17 C18 C14 0.2(5) . . . . ?
C22 C17 C18 C14 173.2(5) . . . . ?
Rh2 C17 C18 C14 -60.5(3) . . . . ?
C16 C17 C18 C23 -174.8(5) . . . . ?
C22 C17 C18 C23 -1.8(8) . . . . ?
Rh2 C17 C18 C23 124.6(6) . . . . ?
C16 C17 C18 Rh2 60.7(3) . . . . ?
C22 C17 C18 Rh2 -126.3(5) . . . . ?
C15 C14 C18 C17 -0.9(5) . . . . ?
C19 C14 C18 C17 -172.7(5) . . . . ?
Rh2 C14 C18 C17 62.4(3) . . . . ?
C15 C14 C18 C23 173.9(5) . . . . ?
C19 C14 C18 C23 2.1(9) . . . . ?
Rh2 C14 C18 C23 -122.7(5) . . . . ?
C15 C14 C18 Rh2 -63.3(3) . . . . ?
C19 C14 C18 Rh2 124.9(5) . . . . ?
C18 C14 C19 C24 87.8(9) . . . . ?
C15 C14 C19 C24 -82.7(8) . . . . ?
Rh2 C14 C19 C24 -174.8(6) . . . . ?
C14 C19 C24 C25 -175.1(7) . . . . ?
C26 O8 C25 C24 -178.9(8) . . . . ?
C19 C24 C25 O8 -70.4(11) . . . . ?

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

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




####################################################################### 
# 
# 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_sample7
_database_code_depnum_ccdc_archive 'CCDC 2113499'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   15.0360(6)
_cell_length_b                   19.5219(8)
_cell_length_c                   10.5714(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.949(3)
_cell_angle_gamma                90.0000
_cell_volume                     3095.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7951
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      30.65
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.237
_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  0.853
_exptl_absorpt_correction_T_max  0.884

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

_diffrn_ambient_temperature      296
_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            16413
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_theta_max         31.173
_diffrn_reflns_theta_min         2.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7740
_reflns_number_gt                6972
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_max     0.639
_reflns_Friedel_fraction_full    0.818

#==============================================================================
# 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          0.0399
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0791
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7740
_refine_ls_number_parameters     353
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0416P)²+3.6451P] 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          0.000
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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)

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 0.43915(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 . . .


#==============================================================================
_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 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_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_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) . . . . ?

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

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_sample3
_database_code_depnum_ccdc_archive 'CCDC 2113495'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   15.1193(5)
_cell_length_b                   19.3382(9)
_cell_length_c                   10.6585(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.909(4)
_cell_angle_gamma                90.0000
_cell_volume                     3112.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7007
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      30.59
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.230
_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  0.831
_exptl_absorpt_correction_T_max  0.884

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

_diffrn_ambient_temperature      296
_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            16997
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_theta_max         31.114
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7191
_reflns_number_gt                6392
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.585
_reflns_Friedel_fraction_max     0.531
_reflns_Friedel_fraction_full    0.699

#==============================================================================
# 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          0.0454
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0936
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7191
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0437P)²+7.1415P] 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          0.000
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2186 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(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 0.43705(3) 0.14215(2) 0.55714(4) 0.03775(11) Uani 1 1 d . . . . .
Rh2 Rh 0.51100(3) 0.22939(3) 0.40516(4) 0.04077(12) Uani 1 1 d . . . . .
S1 S 0.30462(13) 0.14616(14) 0.4448(2) 0.0714(6) Uani 1 1 d . . . . .
S2 S 0.38476(14) 0.23666(16) 0.2793(2) 0.0755(7) Uani 1 1 d . . . . .
O1 O 0.2856(7) 0.0927(6) 0.3637(11) 0.091(3) Uani 0.77 1 d . . P . .
O2 O 0.2346(6) 0.1777(6) 0.5042(12) 0.105(4) Uani 0.82 1 d . . P . .
O3 O 0.3899(6) 0.2017(5) 0.1616(8) 0.105(3) Uani 0.98 1 d . . P . .
O4 O 0.3374(8) 0.2975(8) 0.2849(12) 0.100(4) Uani 0.66 1 d . . P . .
O5 O 0.3211(13) 0.1618(13) 0.3039(18) 0.052(5) Uani 0.25 1 d . . P . .
O6 O 0.2991(8) 0.2213(8) 0.3598(14) 0.082(4) Uani 0.52 1 d . . P . .
O7 O 0.7589(7) -0.0297(8) 0.6144(14) 0.147(5) Uani 1 1 d . . . . .
O8 O 0.4978(7) 0.5459(5) 0.3346(11) 0.117(3) Uani 1 1 d . . . . .
C1 C 0.5345(5) 0.0822(4) 0.6853(7) 0.0501(16) Uani 1 1 d . . . . .
C2 C 0.4706(6) 0.0362(4) 0.6339(7) 0.0543(18) Uani 1 1 d . . . . .
C3 C 0.3859(7) 0.0552(5) 0.6719(10) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.3969(6) 0.1141(5) 0.7483(8) 0.065(2) Uani 1 1 d . . . . .
C5 C 0.4881(7) 0.1315(4) 0.7602(7) 0.063(2) Uani 1 1 d . . . . .
C6 C 0.6313(6) 0.0761(6) 0.6761(12) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.6582 0.1209 0.6925 0.092 Uiso 1 1 calc R U . . .
H6B H 0.6438 0.0629 0.5910 0.092 Uiso 1 1 calc R U . . .
C7 C 0.4878(10) -0.0271(5) 0.5565(11) 0.093(4) Uani 1 1 d . . . . .
H7A H 0.4358 -0.0380 0.5049 0.112 Uiso 1 1 calc R U . . .
H7B H 0.5022 -0.0654 0.6112 0.112 Uiso 1 1 calc R U . . .
H7C H 0.5364 -0.0183 0.5041 0.112 Uiso 1 1 calc R U . . .
C8 C 0.3031(8) 0.0151(8) 0.6460(16) 0.120(6) Uani 1 1 d . . . . .
H8A H 0.3002 -0.0220 0.7055 0.144 Uiso 1 1 calc R U . . .
H8B H 0.3027 -0.0036 0.5625 0.144 Uiso 1 1 calc R U . . .
H8C H 0.2529 0.0450 0.6532 0.144 Uiso 1 1 calc R U . . .
C9 C 0.3232(10) 0.1476(8) 0.8182(13) 0.121(6) Uani 1 1 d . . . . .
H9A H 0.3348 0.1962 0.8274 0.145 Uiso 1 1 calc R U . . .
H9B H 0.3203 0.1268 0.8997 0.145 Uiso 1 1 calc R U . . .
H9C H 0.2678 0.1410 0.7717 0.145 Uiso 1 1 calc R U . . .
C10 C 0.5283(12) 0.1845(6) 0.8423(10) 0.104(4) Uani 1 1 d . . . . .
H10A H 0.5875 0.1935 0.8183 0.125 Uiso 1 1 calc R U . . .
H10B H 0.5299 0.1686 0.9277 0.125 Uiso 1 1 calc R U . . .
H10C H 0.4940 0.2262 0.8350 0.125 Uiso 1 1 calc R U . . .
C11 C 0.6735(6) 0.0236(7) 0.7669(11) 0.089(3) Uani 1 1 d . . . . .
H11A H 0.6760 0.0426 0.8512 0.107 Uiso 1 1 calc R U . . .
H11B H 0.6373 -0.0178 0.7668 0.107 Uiso 1 1 calc R U . . .
C12 C 0.7656(8) 0.0050(10) 0.7311(17) 0.122(6) Uani 1 1 d . . . . .
H12A H 0.8011 0.0465 0.7245 0.147 Uiso 1 1 calc R U . . .
H12B H 0.7938 -0.0247 0.7947 0.147 Uiso 1 1 calc R U . . .
C13 C 0.8367(13) -0.0435(19) 0.564(2) 0.251(19) Uani 1 1 d . . . . .
H13A H 0.8666 -0.0796 0.6111 0.301 Uiso 1 1 calc R U . . .
H13B H 0.8727 -0.0026 0.5663 0.301 Uiso 1 1 calc R U . . .
H13C H 0.8262 -0.0581 0.4784 0.301 Uiso 1 1 calc R U . . .
C14 C 0.5778(5) 0.3320(4) 0.3959(9) 0.0575(19) Uani 1 1 d . . . . .
C15 C 0.5791(5) 0.3003(4) 0.2754(8) 0.0526(17) Uani 1 1 d . . . . .
C16 C 0.6305(5) 0.2383(4) 0.2882(8) 0.0551(18) Uani 1 1 d . . . . .
C17 C 0.6635(4) 0.2339(4) 0.4132(8) 0.0550(18) Uani 1 1 d . . . . .
C18 C 0.6321(5) 0.2907(5) 0.4817(8) 0.0597(19) Uani 1 1 d . . . . .
C19 C 0.5383(5) 0.4009(5) 0.4229(12) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.5248 0.4031 0.5108 0.089 Uiso 1 1 calc R U . . .
H19B H 0.4834 0.4065 0.3729 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5412(7) 0.3273(6) 0.1537(10) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.5035 0.3660 0.1689 0.098 Uiso 1 1 calc R U . . .
H20B H 0.5073 0.2916 0.1111 0.098 Uiso 1 1 calc R U . . .
H20C H 0.5883 0.3417 0.1026 0.098 Uiso 1 1 calc R U . . .
C21 C 0.6561(9) 0.1920(6) 0.1820(12) 0.091(4) Uani 1 1 d . . . . .
H21A H 0.6870 0.1522 0.2158 0.109 Uiso 1 1 calc R U . . .
H21B H 0.6940 0.2169 0.1282 0.109 Uiso 1 1 calc R U . . .
H21C H 0.6038 0.1774 0.1346 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7315(6) 0.1831(7) 0.4605(13) 0.090(4) Uani 1 1 d . . . . .
H22A H 0.7372 0.1855 0.5505 0.109 Uiso 1 1 calc R U . . .
H22B H 0.7873 0.1939 0.4263 0.109 Uiso 1 1 calc R U . . .
H22C H 0.7137 0.1374 0.4353 0.109 Uiso 1 1 calc R U . . .
C23 C 0.6568(7) 0.3081(8) 0.6137(11) 0.098(4) Uani 1 1 d . . . . .
H23A H 0.6194 0.3447 0.6410 0.118 Uiso 1 1 calc R U . . .
H23B H 0.7174 0.3228 0.6205 0.118 Uiso 1 1 calc R U . . .
H23C H 0.6494 0.2681 0.6655 0.118 Uiso 1 1 calc R U . . .
C24 C 0.6023(7) 0.4602(6) 0.3930(18) 0.117(6) Uani 1 1 d . . . . .
H24A H 0.6575 0.4539 0.4423 0.141 Uiso 1 1 calc R U . . .
H24B H 0.6155 0.4578 0.3050 0.141 Uiso 1 1 calc R U . . .
C25 C 0.5666(8) 0.5294(6) 0.4193(18) 0.115(5) Uani 1 1 d . . . . .
H25A H 0.5457 0.5303 0.5039 0.138 Uiso 1 1 calc R U . . .
H25B H 0.6133 0.5636 0.4144 0.138 Uiso 1 1 calc R U . . .
C26 C 0.4682(13) 0.6105(8) 0.3539(15) 0.127(6) Uani 1 1 d . . . . .
H26A H 0.5176 0.6417 0.3616 0.152 Uiso 1 1 calc R U . . .
H26B H 0.4365 0.6116 0.4297 0.152 Uiso 1 1 calc R U . . .
H26C H 0.4294 0.6243 0.2843 0.152 Uiso 1 1 calc R U . . .
C27 C 0.4974(5) 0.1243(4) 0.3927(7) 0.0483(17) Uani 1 1 d . . . . .
H27A H 0.5522 0.0983 0.4008 0.058 Uiso 1 1 calc R U . . .
H27B H 0.4586 0.1080 0.3236 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4346(6) 0.2477(4) 0.5558(9) 0.0466(13) Uani 1 1 d . . . . .
H28A H 0.4650 0.2698 0.6274 0.056 Uiso 1 1 calc R U . . .
H28B H 0.3771 0.2682 0.5354 0.056 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 C28 2.041(7) . ?
Rh1 C27 2.046(8) . ?
Rh1 C4 2.223(8) . ?
Rh1 C3 2.240(8) . ?
Rh1 C2 2.255(7) . ?
Rh1 C5 2.270(8) . ?
Rh1 C1 2.275(7) . ?
Rh1 S1 2.281(2) . ?
Rh1 Rh2 2.6275(6) . ?
Rh2 C27 2.046(8) . ?
Rh2 C28 2.056(9) . ?
Rh2 C14 2.230(7) . ?
Rh2 C15 2.234(8) . ?
Rh2 C16 2.254(7) . ?
Rh2 S2 2.281(2) . ?
Rh2 C18 2.296(7) . ?
Rh2 C17 2.305(7) . ?
S1 O1 1.369(10) . ?
S1 O2 1.400(9) . ?
S1 O5 1.565(19) . ?
S1 O6 1.713(14) . ?
S2 O4 1.380(14) . ?
S2 O3 1.430(10) . ?
S2 O6 1.617(14) . ?
S2 O5 1.77(2) . ?
O1 O5 1.59(2) . ?
O4 O6 1.79(2) . ?
O5 O6 1.35(3) . ?
O7 C13 1.343(18) . ?
O7 C12 1.41(2) . ?
O8 C26 1.347(17) . ?
O8 C25 1.381(18) . ?
C1 C2 1.404(12) . ?
C1 C5 1.447(11) . ?
C1 C6 1.477(11) . ?
C2 C3 1.411(13) . ?
C2 C7 1.507(12) . ?
C3 C4 1.405(15) . ?
C3 C8 1.486(15) . ?
C4 C5 1.419(14) . ?
C4 C9 1.518(12) . ?
C5 C10 1.460(14) . ?
C6 C11 1.521(13) . ?
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 1.506(15) . ?
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 C15 1.423(12) . ?
C14 C18 1.439(12) . ?
C14 C19 1.495(12) . ?
C15 C16 1.431(12) . ?
C15 C20 1.487(12) . ?
C16 C17 1.402(12) . ?
C16 C21 1.509(13) . ?
C17 C18 1.414(13) . ?
C17 C22 1.490(12) . ?
C18 C23 1.476(14) . ?
C19 C24 1.545(15) . ?
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 1.474(15) . ?
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Rh1 C27 99.9(4) . . ?
C28 Rh1 C4 104.2(4) . . ?
C27 Rh1 C4 154.0(3) . . ?
C28 Rh1 C3 138.4(4) . . ?
C27 Rh1 C3 121.5(4) . . ?
C4 Rh1 C3 36.7(4) . . ?
C28 Rh1 C2 156.2(4) . . ?
C27 Rh1 C2 93.2(3) . . ?
C4 Rh1 C2 60.8(3) . . ?
C3 Rh1 C2 36.6(3) . . ?
C28 Rh1 C5 95.9(3) . . ?
C27 Rh1 C5 131.1(4) . . ?
C4 Rh1 C5 36.8(4) . . ?
C3 Rh1 C5 61.4(4) . . ?
C2 Rh1 C5 60.8(3) . . ?
C28 Rh1 C1 121.6(3) . . ?
C27 Rh1 C1 97.2(3) . . ?
C4 Rh1 C1 61.5(3) . . ?
C3 Rh1 C1 61.4(3) . . ?
C2 Rh1 C1 36.1(3) . . ?
C5 Rh1 C1 37.1(3) . . ?
C28 Rh1 S1 87.0(3) . . ?
C27 Rh1 S1 88.5(2) . . ?
C4 Rh1 S1 102.5(3) . . ?
C3 Rh1 S1 89.6(3) . . ?
C2 Rh1 S1 113.4(2) . . ?
C5 Rh1 S1 138.6(3) . . ?
C1 Rh1 S1 149.0(2) . . ?
C28 Rh1 Rh2 50.4(3) . . ?
C27 Rh1 Rh2 50.0(2) . . ?
C4 Rh1 Rh2 150.1(3) . . ?
C3 Rh1 Rh2 171.2(3) . . ?
C2 Rh1 Rh2 135.4(2) . . ?
C5 Rh1 Rh2 120.7(2) . . ?
C1 Rh1 Rh2 114.49(18) . . ?
S1 Rh1 Rh2 92.54(7) . . ?
C27 Rh2 C28 99.4(3) . . ?
C27 Rh2 C14 157.6(3) . . ?
C28 Rh2 C14 98.9(3) . . ?
C27 Rh2 C15 128.1(3) . . ?
C28 Rh2 C15 132.3(3) . . ?
C14 Rh2 C15 37.2(3) . . ?
C27 Rh2 C16 97.0(3) . . ?
C28 Rh2 C16 156.5(3) . . ?
C14 Rh2 C16 61.9(3) . . ?
C15 Rh2 C16 37.2(3) . . ?
C27 Rh2 S2 86.8(2) . . ?
C28 Rh2 S2 87.8(3) . . ?
C14 Rh2 S2 106.6(2) . . ?
C15 Rh2 S2 89.8(2) . . ?
C16 Rh2 S2 109.9(2) . . ?
C27 Rh2 C18 127.7(3) . . ?
C28 Rh2 C18 96.0(3) . . ?
C14 Rh2 C18 37.0(3) . . ?
C15 Rh2 C18 61.2(3) . . ?
C16 Rh2 C18 60.6(3) . . ?
S2 Rh2 C18 143.7(2) . . ?
C27 Rh2 C17 97.9(3) . . ?
C28 Rh2 C17 124.4(4) . . ?
C14 Rh2 C17 60.9(3) . . ?
C15 Rh2 C17 60.6(3) . . ?
C16 Rh2 C17 35.8(3) . . ?
S2 Rh2 C17 145.6(2) . . ?
C18 Rh2 C17 35.8(3) . . ?
C27 Rh2 Rh1 50.1(2) . . ?
C28 Rh2 Rh1 49.85(19) . . ?
C14 Rh2 Rh1 143.7(2) . . ?
C15 Rh2 Rh1 177.4(2) . . ?
C16 Rh2 Rh1 140.2(2) . . ?
S2 Rh2 Rh1 91.87(6) . . ?
C18 Rh2 Rh1 118.0(2) . . ?
C17 Rh2 Rh1 117.22(19) . . ?
O1 S1 O2 118.3(6) . . ?
O1 S1 O5 65.1(10) . . ?
O2 S1 O5 120.7(11) . . ?
O1 S1 O6 107.7(8) . . ?
O2 S1 O6 81.5(8) . . ?
O5 S1 O6 48.2(10) . . ?
O1 S1 Rh1 117.2(5) . . ?
O2 S1 Rh1 116.2(4) . . ?
O5 S1 Rh1 109.4(7) . . ?
O6 S1 Rh1 108.9(4) . . ?
O4 S2 O3 119.5(7) . . ?
O4 S2 O6 72.7(8) . . ?
O3 S2 O6 117.4(7) . . ?
O4 S2 O5 113.9(11) . . ?
O3 S2 O5 78.3(8) . . ?
O6 S2 O5 46.6(9) . . ?
O4 S2 Rh2 116.6(6) . . ?
O3 S2 Rh2 113.9(4) . . ?
O6 S2 Rh2 110.2(4) . . ?
O5 S2 Rh2 108.0(6) . . ?
S1 O1 O5 63.4(9) . . ?
S2 O4 O6 59.8(7) . . ?
O6 O5 S1 71.7(12) . . ?
O6 O5 O1 116.5(16) . . ?
S1 O5 O1 51.5(7) . . ?
O6 O5 S2 60.9(11) . . ?
S1 O5 S2 114.6(12) . . ?
O1 O5 S2 161.6(12) . . ?
O5 O6 S2 72.5(12) . . ?
O5 O6 S1 60.1(10) . . ?
S2 O6 S1 114.7(8) . . ?
O5 O6 O4 114.5(14) . . ?
S2 O6 O4 47.5(6) . . ?
S1 O6 O4 158.2(8) . . ?
C13 O7 C12 115.0(19) . . ?
C26 O8 C25 111.0(11) . . ?
C2 C1 C5 106.8(7) . . ?
C2 C1 C6 126.0(8) . . ?
C5 C1 C6 126.8(9) . . ?
C2 C1 Rh1 71.2(4) . . ?
C5 C1 Rh1 71.2(4) . . ?
C6 C1 Rh1 127.9(6) . . ?
C1 C2 C3 109.8(7) . . ?
C1 C2 C7 126.5(9) . . ?
C3 C2 C7 123.6(9) . . ?
C1 C2 Rh1 72.7(4) . . ?
C3 C2 Rh1 71.1(5) . . ?
C7 C2 Rh1 125.6(6) . . ?
C4 C3 C2 107.1(8) . . ?
C4 C3 C8 127.2(11) . . ?
C2 C3 C8 125.4(11) . . ?
C4 C3 Rh1 71.0(5) . . ?
C2 C3 Rh1 72.3(5) . . ?
C8 C3 Rh1 127.0(8) . . ?
C3 C4 C5 109.3(7) . . ?
C3 C4 C9 124.2(11) . . ?
C5 C4 C9 126.1(11) . . ?
C3 C4 Rh1 72.3(5) . . ?
C5 C4 Rh1 73.4(4) . . ?
C9 C4 Rh1 125.9(7) . . ?
C4 C5 C1 106.9(7) . . ?
C4 C5 C10 126.4(10) . . ?
C1 C5 C10 126.5(11) . . ?
C4 C5 Rh1 69.8(5) . . ?
C1 C5 Rh1 71.6(4) . . ?
C10 C5 Rh1 128.3(7) . . ?
C1 C6 C11 113.4(8) . . ?
C1 C6 H6A 108.9 . . ?
C11 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C11 C6 H6B 108.9 . . ?
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 111.2(9) . . ?
C12 C11 H11A 109.4 . . ?
C6 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C6 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O7 C12 C11 108.1(13) . . ?
O7 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O7 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
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 . . ?
C15 C14 C18 107.5(7) . . ?
C15 C14 C19 125.6(9) . . ?
C18 C14 C19 126.3(9) . . ?
C15 C14 Rh2 71.6(4) . . ?
C18 C14 Rh2 74.0(4) . . ?
C19 C14 Rh2 126.8(5) . . ?
C14 C15 C16 107.9(7) . . ?
C14 C15 C20 127.8(9) . . ?
C16 C15 C20 124.1(9) . . ?
C14 C15 Rh2 71.2(4) . . ?
C16 C15 Rh2 72.1(4) . . ?
C20 C15 Rh2 125.9(6) . . ?
C17 C16 C15 107.9(7) . . ?
C17 C16 C21 125.7(9) . . ?
C15 C16 C21 125.8(9) . . ?
C17 C16 Rh2 74.1(4) . . ?
C15 C16 Rh2 70.7(4) . . ?
C21 C16 Rh2 127.8(6) . . ?
C16 C17 C18 109.3(7) . . ?
C16 C17 C22 124.6(9) . . ?
C18 C17 C22 125.5(9) . . ?
C16 C17 Rh2 70.1(4) . . ?
C18 C17 Rh2 71.8(4) . . ?
C22 C17 Rh2 131.3(6) . . ?
C17 C18 C14 107.4(7) . . ?
C17 C18 C23 126.4(9) . . ?
C14 C18 C23 126.0(10) . . ?
C17 C18 Rh2 72.4(4) . . ?
C14 C18 Rh2 69.0(4) . . ?
C23 C18 Rh2 127.9(7) . . ?
C14 C19 C24 111.2(7) . . ?
C14 C19 H19A 109.4 . . ?
C24 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C24 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 113.3(9) . . ?
C25 C24 H24A 108.9 . . ?
C19 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C19 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O8 C25 C24 110.9(11) . . ?
O8 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Rh2 C27 Rh1 79.9(3) . . ?
Rh2 C27 H27A 115.3 . . ?
Rh1 C27 H27A 115.3 . . ?
Rh2 C27 H27B 115.3 . . ?
Rh1 C27 H27B 115.3 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 79.8(3) . . ?
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 O5 112.8(12) . . . . ?
O6 S1 O1 O5 23.1(10) . . . . ?
Rh1 S1 O1 O5 -100.0(10) . . . . ?
O3 S2 O4 O6 112.1(8) . . . . ?
O5 S2 O4 O6 22.4(9) . . . . ?
Rh2 S2 O4 O6 -104.4(6) . . . . ?
O1 S1 O5 O6 149.9(12) . . . . ?
O2 S1 O5 O6 40.4(12) . . . . ?
Rh1 S1 O5 O6 -98.4(9) . . . . ?
O2 S1 O5 O1 -109.4(10) . . . . ?
O6 S1 O5 O1 -149.9(12) . . . . ?
Rh1 S1 O5 O1 111.7(6) . . . . ?
O1 S1 O5 S2 -165.8(17) . . . . ?
O2 S1 O5 S2 84.8(14) . . . . ?
O6 S1 O5 S2 44.3(11) . . . . ?
Rh1 S1 O5 S2 -54.1(16) . . . . ?
S1 O1 O5 O6 -32.2(11) . . . . ?
S1 O1 O5 S2 45(6) . . . . ?
O4 S2 O5 O6 -30.0(12) . . . . ?
O3 S2 O5 O6 -147.3(10) . . . . ?
Rh2 S2 O5 O6 101.1(9) . . . . ?
O4 S2 O5 S1 -79.4(15) . . . . ?
O3 S2 O5 S1 163.3(16) . . . . ?
O6 S2 O5 S1 -49.4(13) . . . . ?
Rh2 S2 O5 S1 51.7(16) . . . . ?
O4 S2 O5 O1 -117(6) . . . . ?
O3 S2 O5 O1 126(6) . . . . ?
O6 S2 O5 O1 -87(6) . . . . ?
Rh2 S2 O5 O1 14(6) . . . . ?
S1 O5 O6 S2 133.3(7) . . . . ?
O1 O5 O6 S2 159.4(14) . . . . ?
O1 O5 O6 S1 26.1(9) . . . . ?
S2 O5 O6 S1 -133.3(7) . . . . ?
S1 O5 O6 O4 156.2(9) . . . . ?
O1 O5 O6 O4 -177.8(10) . . . . ?
S2 O5 O6 O4 22.9(8) . . . . ?
O4 S2 O6 O5 151.4(12) . . . . ?
O3 S2 O6 O5 36.6(11) . . . . ?
Rh2 S2 O6 O5 -96.0(10) . . . . ?
O4 S2 O6 S1 -164.7(11) . . . . ?
O3 S2 O6 S1 80.5(10) . . . . ?
O5 S2 O6 S1 44.0(10) . . . . ?
Rh2 S2 O6 S1 -52.1(10) . . . . ?
O3 S2 O6 O4 -114.8(8) . . . . ?
O5 S2 O6 O4 -151.4(12) . . . . ?
Rh2 S2 O6 O4 112.6(6) . . . . ?
O1 S1 O6 O5 -28.5(11) . . . . ?
O2 S1 O6 O5 -145.6(11) . . . . ?
Rh1 S1 O6 O5 99.5(10) . . . . ?
O1 S1 O6 S2 -78.3(10) . . . . ?
O2 S1 O6 S2 164.6(10) . . . . ?
O5 S1 O6 S2 -49.8(12) . . . . ?
Rh1 S1 O6 S2 49.7(11) . . . . ?
O1 S1 O6 O4 -110(3) . . . . ?
O2 S1 O6 O4 133(3) . . . . ?
O5 S1 O6 O4 -81(3) . . . . ?
Rh1 S1 O6 O4 18(4) . . . . ?
S2 O4 O6 O5 -30.2(11) . . . . ?
S2 O4 O6 S1 40(3) . . . . ?
C5 C1 C2 C3 0.9(9) . . . . ?
C6 C1 C2 C3 174.5(8) . . . . ?
Rh1 C1 C2 C3 -61.8(6) . . . . ?
C5 C1 C2 C7 -175.4(9) . . . . ?
C6 C1 C2 C7 -1.9(13) . . . . ?
Rh1 C1 C2 C7 121.8(9) . . . . ?
C5 C1 C2 Rh1 62.7(5) . . . . ?
C6 C1 C2 Rh1 -123.7(8) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C7 C2 C3 C4 176.4(8) . . . . ?
Rh1 C2 C3 C4 -62.9(6) . . . . ?
C1 C2 C3 C8 -174.0(9) . . . . ?
C7 C2 C3 C8 2.5(15) . . . . ?
Rh1 C2 C3 C8 123.2(10) . . . . ?
C1 C2 C3 Rh1 62.8(5) . . . . ?
C7 C2 C3 Rh1 -120.7(9) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C8 C3 C4 C5 173.0(10) . . . . ?
Rh1 C3 C4 C5 -64.5(6) . . . . ?
C2 C3 C4 C9 -174.4(9) . . . . ?
C8 C3 C4 C9 -0.6(16) . . . . ?
Rh1 C3 C4 C9 121.9(9) . . . . ?
C2 C3 C4 Rh1 63.7(6) . . . . ?
C8 C3 C4 Rh1 -122.5(11) . . . . ?
C3 C4 C5 C1 1.4(9) . . . . ?
C9 C4 C5 C1 174.8(9) . . . . ?
Rh1 C4 C5 C1 -62.5(5) . . . . ?
C3 C4 C5 C10 -172.8(9) . . . . ?
C9 C4 C5 C10 0.6(15) . . . . ?
Rh1 C4 C5 C10 123.3(9) . . . . ?
C3 C4 C5 Rh1 63.8(6) . . . . ?
C9 C4 C5 Rh1 -122.7(10) . . . . ?
C2 C1 C5 C4 -1.4(8) . . . . ?
C6 C1 C5 C4 -174.9(8) . . . . ?
Rh1 C1 C5 C4 61.3(5) . . . . ?
C2 C1 C5 C10 172.8(9) . . . . ?
C6 C1 C5 C10 -0.7(13) . . . . ?
Rh1 C1 C5 C10 -124.5(9) . . . . ?
C2 C1 C5 Rh1 -62.7(5) . . . . ?
C6 C1 C5 Rh1 123.8(8) . . . . ?
C2 C1 C6 C11 -78.3(14) . . . . ?
C5 C1 C6 C11 94.0(12) . . . . ?
Rh1 C1 C6 C11 -171.8(8) . . . . ?
C1 C6 C11 C12 164.6(13) . . . . ?
C13 O7 C12 C11 173.6(18) . . . . ?
C6 C11 C12 O7 -65.7(17) . . . . ?
C18 C14 C15 C16 2.5(8) . . . . ?
C19 C14 C15 C16 174.2(7) . . . . ?
Rh2 C14 C15 C16 -63.3(5) . . . . ?
C18 C14 C15 C20 -172.8(8) . . . . ?
C19 C14 C15 C20 -1.1(13) . . . . ?
Rh2 C14 C15 C20 121.4(9) . . . . ?
C18 C14 C15 Rh2 65.8(5) . . . . ?
C19 C14 C15 Rh2 -122.5(7) . . . . ?
C14 C15 C16 C17 -2.6(8) . . . . ?
C20 C15 C16 C17 173.0(7) . . . . ?
Rh2 C15 C16 C17 -65.3(5) . . . . ?
C14 C15 C16 C21 -174.1(8) . . . . ?
C20 C15 C16 C21 1.4(13) . . . . ?
Rh2 C15 C16 C21 123.2(9) . . . . ?
C14 C15 C16 Rh2 62.7(5) . . . . ?
C20 C15 C16 Rh2 -121.7(8) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C21 C16 C17 C18 173.2(8) . . . . ?
Rh2 C16 C17 C18 -61.4(5) . . . . ?
C15 C16 C17 C22 -169.9(8) . . . . ?
C21 C16 C17 C22 1.7(13) . . . . ?
Rh2 C16 C17 C22 127.1(8) . . . . ?
C15 C16 C17 Rh2 63.0(5) . . . . ?
C21 C16 C17 Rh2 -125.4(8) . . . . ?
C16 C17 C18 C14 0.0(8) . . . . ?
C22 C17 C18 C14 171.4(7) . . . . ?
Rh2 C17 C18 C14 -60.4(5) . . . . ?
C16 C17 C18 C23 -175.1(9) . . . . ?
C22 C17 C18 C23 -3.7(13) . . . . ?
Rh2 C17 C18 C23 124.5(9) . . . . ?
C16 C17 C18 Rh2 60.4(5) . . . . ?
C22 C17 C18 Rh2 -128.2(8) . . . . ?
C15 C14 C18 C17 -1.6(8) . . . . ?
C19 C14 C18 C17 -173.1(7) . . . . ?
Rh2 C14 C18 C17 62.6(5) . . . . ?
C15 C14 C18 C23 173.5(8) . . . . ?
C19 C14 C18 C23 1.9(13) . . . . ?
Rh2 C14 C18 C23 -122.3(9) . . . . ?
C15 C14 C18 Rh2 -64.2(5) . . . . ?
C19 C14 C18 Rh2 124.2(8) . . . . ?
C15 C14 C19 C24 -81.3(12) . . . . ?
C18 C14 C19 C24 88.8(13) . . . . ?
Rh2 C14 C19 C24 -174.1(9) . . . . ?
C14 C19 C24 C25 -179.5(13) . . . . ?
C26 O8 C25 C24 -176.6(14) . . . . ?
C19 C24 C25 O8 -70.0(19) . . . . ?

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

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




####################################################################### 
# 
# 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_sample6
_database_code_depnum_ccdc_archive 'CCDC 2113498'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   15.0793(6)
_cell_length_b                   19.4818(10)
_cell_length_c                   10.5855(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.612(3)
_cell_angle_gamma                90.0000
_cell_volume                     3103.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7432
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      30.82
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.234
_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  0.861
_exptl_absorpt_correction_T_max  0.884

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

_diffrn_ambient_temperature      296
_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            16265
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_theta_max         31.233
_diffrn_reflns_theta_min         2.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7491
_reflns_number_gt                6549
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_max     0.580
_reflns_Friedel_fraction_full    0.725

#==============================================================================
# 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          0.0436
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0817
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7491
_refine_ls_number_parameters     362
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0467P)²+2.3588P] 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         0.84
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(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)
;

#==============================================================================
# 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 0.56216(3) 0.14377(2) 0.93923(3) 0.03374(9) Uani 1 1 d . . . . .
Rh2 Rh 0.48741(2) 0.23220(2) 1.08785(3) 0.03585(10) Uani 1 1 d . . . . .
S1 S 0.68931(11) 0.15392(10) 1.06790(16) 0.0558(4) Uani 1 1 d . . . . .
S2 S 0.61843(11) 0.23555(10) 1.20873(15) 0.0557(4) Uani 1 1 d . . . . .
O1 O 0.7107(4) 0.0953(3) 1.1447(6) 0.0752(16) Uani 1 1 d . . . . .
O2 O 0.7624(4) 0.1865(4) 1.0132(8) 0.0785(19) Uani 0.87 1 d . . P . .
O3 O 0.6154(4) 0.2018(4) 1.3294(5) 0.0774(17) Uani 1 1 d . . . . .
O4 O 0.6666(5) 0.2987(4) 1.2041(7) 0.083(2) Uani 0.88 1 d . . P . .
O6 O 0.7008(15) 0.2196(15) 1.139(2) 0.082(8) Uani 0.25 1 d . . P . .
O7 O 0.2465(6) -0.0333(6) 0.8914(10) 0.141(4) Uani 1 1 d . . . . .
O8 O 0.5044(5) 0.5475(4) 1.1686(8) 0.097(2) Uani 1 1 d . . . . .
C1 C 0.4682(4) 0.0800(3) 0.8128(5) 0.0456(12) Uani 1 1 d . . . . .
C2 C 0.5364(5) 0.0374(3) 0.8652(6) 0.0536(15) Uani 1 1 d . . . . .
C3 C 0.6193(6) 0.0602(5) 0.8263(8) 0.072(2) Uani 1 1 d . . . . .
C4 C 0.6016(6) 0.1182(5) 0.7452(7) 0.072(2) Uani 1 1 d . . . . .
C5 C 0.5103(6) 0.1299(3) 0.7353(5) 0.0598(19) Uani 1 1 d . . . . .
C6 C 0.3715(5) 0.0713(5) 0.8247(9) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.3421 0.1148 0.8064 0.091 Uiso 1 1 calc R U . . .
H6B H 0.3614 0.0592 0.9115 0.091 Uiso 1 1 calc R U . . .
C7 C 0.5221(9) -0.0253(4) 0.9446(10) 0.093(3) Uani 1 1 d . . . . .
H7A H 0.5107 -0.0642 0.8904 0.112 Uiso 1 1 calc R U . . .
H7B H 0.4722 -0.0179 0.9950 0.112 Uiso 1 1 calc R U . . .
H7C H 0.5743 -0.0337 0.9991 0.112 Uiso 1 1 calc R U . . .
C8 C 0.7054(8) 0.0269(9) 0.8517(14) 0.144(7) Uani 1 1 d . . . . .
H8A H 0.7261 0.0093 0.7740 0.173 Uiso 1 1 calc R U . . .
H8B H 0.6994 -0.0102 0.9102 0.173 Uiso 1 1 calc R U . . .
H8C H 0.7474 0.0597 0.8874 0.173 Uiso 1 1 calc R U . . .
C9 C 0.6708(12) 0.1544(9) 0.6742(12) 0.169(9) Uani 1 1 d . . . . .
H9A H 0.6492 0.1989 0.6484 0.202 Uiso 1 1 calc R U . . .
H9B H 0.6833 0.1281 0.6008 0.202 Uiso 1 1 calc R U . . .
H9C H 0.7241 0.1594 0.7279 0.202 Uiso 1 1 calc R U . . .
C10 C 0.4634(12) 0.1801(5) 0.6524(9) 0.127(6) Uani 1 1 d . . . . .
H10A H 0.4636 0.1649 0.5661 0.153 Uiso 1 1 calc R U . . .
H10B H 0.4926 0.2238 0.6609 0.153 Uiso 1 1 calc R U . . .
H10C H 0.4032 0.1845 0.6758 0.153 Uiso 1 1 calc R U . . .
C11 C 0.3297(6) 0.0164(6) 0.7367(9) 0.082(3) Uani 1 1 d . . . . .
H11A H 0.3259 0.0335 0.6505 0.098 Uiso 1 1 calc R U . . .
H11B H 0.3673 -0.0240 0.7396 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2393(7) -0.0027(10) 0.7736(14) 0.131(6) Uani 1 1 d . . . . .
H12A H 0.2024 0.0380 0.7762 0.157 Uiso 1 1 calc R U . . .
H12B H 0.2118 -0.0341 0.7119 0.157 Uiso 1 1 calc R U . . .
C13 C 0.1684(12) -0.0495(17) 0.9430(17) 0.239(16) Uani 1 1 d . . . . .
H13A H 0.1331 -0.0778 0.8849 0.287 Uiso 1 1 calc R U . . .
H13B H 0.1365 -0.0082 0.9594 0.287 Uiso 1 1 calc R U . . .
H13C H 0.1807 -0.0740 1.0208 0.287 Uiso 1 1 calc R U . . .
C14 C 0.4225(4) 0.3346(3) 1.1003(6) 0.0508(14) Uani 1 1 d . . . . .
C15 C 0.4205(4) 0.2999(4) 1.2212(6) 0.0485(14) Uani 1 1 d . . . . .
C16 C 0.3672(4) 0.2397(4) 1.2036(6) 0.0498(14) Uani 1 1 d . . . . .
C17 C 0.3348(4) 0.2378(3) 1.0749(6) 0.0489(13) Uani 1 1 d . . . . .
C18 C 0.3680(4) 0.2956(4) 1.0103(6) 0.0504(14) Uani 1 1 d . . . . .
C19 C 0.4627(5) 0.4025(4) 1.0799(11) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.4774 0.4064 0.9922 0.086 Uiso 1 1 calc R U . . .
H19B H 0.5174 0.4066 1.1327 0.086 Uiso 1 1 calc R U . . .
C20 C 0.4594(6) 0.3251(5) 1.3455(7) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.4970 0.2903 1.3842 0.086 Uiso 1 1 calc R U . . .
H20B H 0.4125 0.3356 1.3997 0.086 Uiso 1 1 calc R U . . .
H20C H 0.4938 0.3657 1.3327 0.086 Uiso 1 1 calc R U . . .
C21 C 0.3408(7) 0.1932(5) 1.3074(8) 0.077(2) Uani 1 1 d . . . . .
H21A H 0.3156 0.1518 1.2714 0.092 Uiso 1 1 calc R U . . .
H21B H 0.2978 0.2159 1.3558 0.092 Uiso 1 1 calc R U . . .
H21C H 0.3923 0.1821 1.3616 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2679(5) 0.1874(5) 1.0209(10) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.2113 0.1963 1.0546 0.088 Uiso 1 1 calc R U . . .
H22B H 0.2867 0.1417 1.0431 0.088 Uiso 1 1 calc R U . . .
H22C H 0.2625 0.1919 0.9304 0.088 Uiso 1 1 calc R U . . .
C23 C 0.3444(6) 0.3149(6) 0.8767(8) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.2843 0.3315 0.8690 0.100 Uiso 1 1 calc R U . . .
H23B H 0.3496 0.2754 0.8234 0.100 Uiso 1 1 calc R U . . .
H23C H 0.3839 0.3502 0.8511 0.100 Uiso 1 1 calc R U . . .
C24 C 0.3989(6) 0.4619(5) 1.1116(13) 0.093(3) Uani 1 1 d . . . . .
H24A H 0.3422 0.4553 1.0646 0.111 Uiso 1 1 calc R U . . .
H24B H 0.3886 0.4604 1.2011 0.111 Uiso 1 1 calc R U . . .
C25 C 0.4353(8) 0.5308(5) 1.0801(14) 0.099(3) Uani 1 1 d . . . . .
H25A H 0.4571 0.5299 0.9958 0.119 Uiso 1 1 calc R U . . .
H25B H 0.3888 0.5651 1.0814 0.119 Uiso 1 1 calc R U . . .
C26 C 0.5358(10) 0.6112(6) 1.1455(12) 0.106(4) Uani 1 1 d . . . . .
H26A H 0.4873 0.6432 1.1397 0.127 Uiso 1 1 calc R U . . .
H26B H 0.5647 0.6109 1.0672 0.127 Uiso 1 1 calc R U . . .
H26C H 0.5776 0.6245 1.2132 0.127 Uiso 1 1 calc R U . . .
C27 C 0.5000(4) 0.1283(3) 1.1039(5) 0.0413(12) Uani 1 1 d . . . . .
H27A H 0.4448 0.1027 1.0948 0.050 Uiso 1 1 calc R U . . .
H27B H 0.5382 0.1125 1.1751 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5640(5) 0.2488(3) 0.9374(7) 0.0419(10) Uani 1 1 d . . . . .
H28A H 0.5335 0.2700 0.8640 0.050 Uiso 1 1 calc R U . . .
H28B H 0.6216 0.2695 0.9585 0.050 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 C28 2.046(6) . ?
Rh1 C27 2.052(6) . ?
Rh1 C3 2.226(8) . ?
Rh1 C4 2.230(7) . ?
Rh1 C2 2.241(6) . ?
Rh1 C1 2.259(5) . ?
Rh1 C5 2.265(6) . ?
Rh1 S1 2.2893(15) . ?
Rh1 Rh2 2.6338(5) . ?
Rh2 C27 2.040(6) . ?
Rh2 C28 2.051(8) . ?
Rh2 C15 2.220(6) . ?
Rh2 C14 2.229(7) . ?
Rh2 C16 2.256(6) . ?
Rh2 S2 2.2861(14) . ?
Rh2 C18 2.293(6) . ?
Rh2 C17 2.299(6) . ?
S1 O2 1.426(8) . ?
S1 O1 1.427(6) . ?
S1 O6 1.49(3) . ?
S1 S2 2.469(3) . ?
S2 O4 1.431(8) . ?
S2 O3 1.440(6) . ?
S2 O6 1.52(3) . ?
O2 O6 1.79(3) . ?
O4 O6 1.78(3) . ?
O7 C13 1.365(17) . ?
O7 C12 1.38(2) . ?
O8 C26 1.356(14) . ?
O8 C25 1.395(13) . ?
C1 C2 1.407(10) . ?
C1 C5 1.444(10) . ?
C1 C6 1.482(9) . ?
C2 C3 1.412(12) . ?
C2 C7 1.506(10) . ?
C3 C4 1.434(14) . ?
C3 C8 1.462(14) . ?
C4 C5 1.393(13) . ?
C4 C9 1.500(12) . ?
C5 C10 1.466(11) . ?
C6 C11 1.528(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 1.489(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C18 1.436(9) . ?
C14 C15 1.450(9) . ?
C14 C19 1.477(11) . ?
C15 C16 1.427(10) . ?
C15 C20 1.490(9) . ?
C16 C17 1.419(9) . ?
C16 C21 1.497(10) . ?
C17 C18 1.424(10) . ?
C17 C22 1.496(11) . ?
C18 C23 1.485(9) . ?
C19 C24 1.556(13) . ?
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 1.496(13) . ?
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Rh1 C27 99.4(3) . . ?
C28 Rh1 C3 136.1(3) . . ?
C27 Rh1 C3 124.1(3) . . ?
C28 Rh1 C4 102.1(3) . . ?
C27 Rh1 C4 155.7(3) . . ?
C3 Rh1 C4 37.6(4) . . ?
C28 Rh1 C2 157.4(3) . . ?
C27 Rh1 C2 94.7(3) . . ?
C3 Rh1 C2 36.9(3) . . ?
C4 Rh1 C2 61.4(3) . . ?
C28 Rh1 C1 123.6(3) . . ?
C27 Rh1 C1 96.9(2) . . ?
C3 Rh1 C1 61.9(3) . . ?
C4 Rh1 C1 61.6(2) . . ?
C2 Rh1 C1 36.5(3) . . ?
C28 Rh1 C5 96.6(3) . . ?
C27 Rh1 C5 130.0(3) . . ?
C3 Rh1 C5 61.5(3) . . ?
C4 Rh1 C5 36.1(3) . . ?
C2 Rh1 C5 61.0(2) . . ?
C1 Rh1 C5 37.2(3) . . ?
C28 Rh1 S1 84.7(2) . . ?
C27 Rh1 S1 85.28(18) . . ?
C3 Rh1 S1 92.6(2) . . ?
C4 Rh1 S1 107.8(2) . . ?
C2 Rh1 S1 114.1(2) . . ?
C1 Rh1 S1 150.52(17) . . ?
C5 Rh1 S1 143.4(2) . . ?
C28 Rh1 Rh2 50.1(2) . . ?
C27 Rh1 Rh2 49.73(18) . . ?
C3 Rh1 Rh2 173.8(3) . . ?
C4 Rh1 Rh2 147.7(3) . . ?
C2 Rh1 Rh2 137.9(2) . . ?
C1 Rh1 Rh2 115.95(16) . . ?
C5 Rh1 Rh2 120.8(2) . . ?
S1 Rh1 Rh2 87.82(5) . . ?
C27 Rh2 C28 99.6(3) . . ?
C27 Rh2 C15 125.5(3) . . ?
C28 Rh2 C15 134.5(3) . . ?
C27 Rh2 C14 157.3(3) . . ?
C28 Rh2 C14 100.1(3) . . ?
C15 Rh2 C14 38.0(2) . . ?
C27 Rh2 C16 95.3(3) . . ?
C28 Rh2 C16 157.3(3) . . ?
C15 Rh2 C16 37.2(3) . . ?
C14 Rh2 C16 62.6(2) . . ?
C27 Rh2 S2 84.79(18) . . ?
C28 Rh2 S2 85.5(2) . . ?
C15 Rh2 S2 92.23(16) . . ?
C14 Rh2 S2 107.96(17) . . ?
C16 Rh2 S2 112.95(18) . . ?
C27 Rh2 C18 129.2(3) . . ?
C28 Rh2 C18 96.1(3) . . ?
C15 Rh2 C18 61.9(2) . . ?
C14 Rh2 C18 37.0(2) . . ?
C16 Rh2 C18 61.3(2) . . ?
S2 Rh2 C18 144.73(19) . . ?
C27 Rh2 C17 98.0(3) . . ?
C28 Rh2 C17 123.8(3) . . ?
C15 Rh2 C17 61.1(2) . . ?
C14 Rh2 C17 61.3(2) . . ?
C16 Rh2 C17 36.3(2) . . ?
S2 Rh2 C17 149.15(17) . . ?
C18 Rh2 C17 36.1(3) . . ?
C27 Rh2 Rh1 50.15(17) . . ?
C28 Rh2 Rh1 49.92(17) . . ?
C15 Rh2 Rh1 175.58(19) . . ?
C14 Rh2 Rh1 145.74(18) . . ?
C16 Rh2 Rh1 139.08(18) . . ?
S2 Rh2 Rh1 88.03(5) . . ?
C18 Rh2 Rh1 119.66(16) . . ?
C17 Rh2 Rh1 117.38(16) . . ?
O2 S1 O1 115.7(5) . . ?
O2 S1 O6 75.7(12) . . ?
O1 S1 O6 112.7(11) . . ?
O2 S1 Rh1 115.9(3) . . ?
O1 S1 Rh1 114.9(3) . . ?
O6 S1 Rh1 116.2(8) . . ?
O2 S1 S2 109.5(4) . . ?
O1 S1 S2 105.2(3) . . ?
O6 S1 S2 35.2(11) . . ?
Rh1 S1 S2 92.10(7) . . ?
O4 S2 O3 117.9(4) . . ?
O4 S2 O6 74.2(12) . . ?
O3 S2 O6 114.3(11) . . ?
O4 S2 Rh2 115.4(3) . . ?
O3 S2 Rh2 114.1(3) . . ?
O6 S2 Rh2 115.2(8) . . ?
O4 S2 S1 107.0(4) . . ?
O3 S2 S1 106.3(3) . . ?
O6 S2 S1 34.4(10) . . ?
Rh2 S2 S1 92.03(6) . . ?
S1 O2 O6 53.7(10) . . ?
S2 O4 O6 55.2(10) . . ?
S1 O6 S2 110.5(17) . . ?
S1 O6 O4 156.0(15) . . ?
S2 O6 O4 50.7(9) . . ?
S1 O6 O2 50.6(9) . . ?
S2 O6 O2 156.3(14) . . ?
O4 O6 O2 141(2) . . ?
C13 O7 C12 116.1(15) . . ?
C26 O8 C25 110.3(8) . . ?
C2 C1 C5 106.6(6) . . ?
C2 C1 C6 126.6(7) . . ?
C5 C1 C6 126.6(7) . . ?
C2 C1 Rh1 71.1(3) . . ?
C5 C1 Rh1 71.6(3) . . ?
C6 C1 Rh1 126.6(4) . . ?
C1 C2 C3 109.7(7) . . ?
C1 C2 C7 124.9(8) . . ?
C3 C2 C7 125.3(8) . . ?
C1 C2 Rh1 72.5(3) . . ?
C3 C2 Rh1 71.0(4) . . ?
C7 C2 Rh1 125.6(5) . . ?
C2 C3 C4 106.7(7) . . ?
C2 C3 C8 126.9(12) . . ?
C4 C3 C8 126.1(11) . . ?
C2 C3 Rh1 72.1(4) . . ?
C4 C3 Rh1 71.4(5) . . ?
C8 C3 Rh1 126.5(6) . . ?
C5 C4 C3 108.7(6) . . ?
C5 C4 C9 126.9(12) . . ?
C3 C4 C9 124.2(13) . . ?
C5 C4 Rh1 73.3(4) . . ?
C3 C4 Rh1 71.1(4) . . ?
C9 C4 Rh1 126.2(6) . . ?
C4 C5 C1 108.3(6) . . ?
C4 C5 C10 126.3(10) . . ?
C1 C5 C10 125.2(10) . . ?
C4 C5 Rh1 70.6(4) . . ?
C1 C5 Rh1 71.2(3) . . ?
C10 C5 Rh1 128.0(5) . . ?
C1 C6 C11 113.5(6) . . ?
C1 C6 H6A 108.9 . . ?
C11 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C11 C6 H6B 108.9 . . ?
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 111.3(7) . . ?
C12 C11 H11A 109.4 . . ?
C6 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C6 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O7 C12 C11 108.9(11) . . ?
O7 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O7 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C15 107.2(6) . . ?
C18 C14 C19 126.9(7) . . ?
C15 C14 C19 125.4(7) . . ?
C18 C14 Rh2 73.9(4) . . ?
C15 C14 Rh2 70.6(4) . . ?
C19 C14 Rh2 127.4(5) . . ?
C16 C15 C14 108.2(5) . . ?
C16 C15 C20 125.0(7) . . ?
C14 C15 C20 126.6(7) . . ?
C16 C15 Rh2 72.8(4) . . ?
C14 C15 Rh2 71.3(4) . . ?
C20 C15 Rh2 126.0(5) . . ?
C17 C16 C15 107.6(6) . . ?
C17 C16 C21 126.8(7) . . ?
C15 C16 C21 125.1(7) . . ?
C17 C16 Rh2 73.5(3) . . ?
C15 C16 Rh2 70.0(4) . . ?
C21 C16 Rh2 128.2(5) . . ?
C16 C17 C18 109.3(6) . . ?
C16 C17 C22 124.5(7) . . ?
C18 C17 C22 125.8(7) . . ?
C16 C17 Rh2 70.2(4) . . ?
C18 C17 Rh2 71.7(3) . . ?
C22 C17 Rh2 129.8(5) . . ?
C17 C18 C14 107.7(5) . . ?
C17 C18 C23 125.9(7) . . ?
C14 C18 C23 126.3(8) . . ?
C17 C18 Rh2 72.2(3) . . ?
C14 C18 Rh2 69.1(3) . . ?
C23 C18 Rh2 127.8(5) . . ?
C14 C19 C24 111.7(7) . . ?
C14 C19 H19A 109.3 . . ?
C24 C19 H19A 109.3 . . ?
C14 C19 H19B 109.3 . . ?
C24 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
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 112.2(8) . . ?
C25 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O8 C25 C24 109.2(9) . . ?
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 . . ?
Rh2 C27 Rh1 80.1(2) . . ?
Rh2 C27 H27A 115.2 . . ?
Rh1 C27 H27A 115.2 . . ?
Rh2 C27 H27B 115.2 . . ?
Rh1 C27 H27B 115.2 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.0(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_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 -108.7(10) . . . . ?
Rh1 S1 O2 O6 112.5(9) . . . . ?
S2 S1 O2 O6 10.0(9) . . . . ?
O3 S2 O4 O6 109.5(10) . . . . ?
Rh2 S2 O4 O6 -110.8(9) . . . . ?
S1 S2 O4 O6 -10.1(9) . . . . ?
O2 S1 O6 S2 163.4(17) . . . . ?
O1 S1 O6 S2 -84.3(14) . . . . ?
Rh1 S1 O6 S2 51.3(19) . . . . ?
O2 S1 O6 O4 129(5) . . . . ?
O1 S1 O6 O4 -119(5) . . . . ?
Rh1 S1 O6 O4 17(6) . . . . ?
S2 S1 O6 O4 -34(4) . . . . ?
O1 S1 O6 O2 112.3(7) . . . . ?
Rh1 S1 O6 O2 -112.2(6) . . . . ?
S2 S1 O6 O2 -163.4(17) . . . . ?
O4 S2 O6 S1 -162.8(17) . . . . ?
O3 S2 O6 S1 83.4(14) . . . . ?
Rh2 S2 O6 S1 -51.8(19) . . . . ?
O3 S2 O6 O4 -113.9(7) . . . . ?
Rh2 S2 O6 O4 111.0(6) . . . . ?
S1 S2 O6 O4 162.8(17) . . . . ?
O4 S2 O6 O2 -129(5) . . . . ?
O3 S2 O6 O2 117(5) . . . . ?
Rh2 S2 O6 O2 -18(6) . . . . ?
S1 S2 O6 O2 33(4) . . . . ?
S2 O4 O6 S1 43(5) . . . . ?
S2 O4 O6 O2 150(2) . . . . ?
S1 O2 O6 S2 -42(5) . . . . ?
S1 O2 O6 O4 -150(2) . . . . ?
C5 C1 C2 C3 1.7(7) . . . . ?
C6 C1 C2 C3 176.4(6) . . . . ?
Rh1 C1 C2 C3 -61.6(5) . . . . ?
C5 C1 C2 C7 -175.1(7) . . . . ?
C6 C1 C2 C7 -0.4(11) . . . . ?
Rh1 C1 C2 C7 121.6(7) . . . . ?
C5 C1 C2 Rh1 63.3(4) . . . . ?
C6 C1 C2 Rh1 -122.0(6) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C7 C2 C3 C4 175.8(7) . . . . ?
Rh1 C2 C3 C4 -63.5(5) . . . . ?
C1 C2 C3 C8 -174.8(8) . . . . ?
C7 C2 C3 C8 2.0(13) . . . . ?
Rh1 C2 C3 C8 122.7(9) . . . . ?
C1 C2 C3 Rh1 62.5(4) . . . . ?
C7 C2 C3 Rh1 -120.7(7) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C8 C3 C4 C5 173.7(8) . . . . ?
Rh1 C3 C4 C5 -64.2(5) . . . . ?
C2 C3 C4 C9 -174.6(7) . . . . ?
C8 C3 C4 C9 -0.6(13) . . . . ?
Rh1 C3 C4 C9 121.5(8) . . . . ?
C2 C3 C4 Rh1 64.0(5) . . . . ?
C8 C3 C4 Rh1 -122.1(9) . . . . ?
C3 C4 C5 C1 1.2(7) . . . . ?
C9 C4 C5 C1 175.4(8) . . . . ?
Rh1 C4 C5 C1 -61.5(4) . . . . ?
C3 C4 C5 C10 -173.8(7) . . . . ?
C9 C4 C5 C10 0.4(13) . . . . ?
Rh1 C4 C5 C10 123.5(7) . . . . ?
C3 C4 C5 Rh1 62.7(5) . . . . ?
C9 C4 C5 Rh1 -123.1(9) . . . . ?
C2 C1 C5 C4 -1.8(7) . . . . ?
C6 C1 C5 C4 -176.5(6) . . . . ?
Rh1 C1 C5 C4 61.1(4) . . . . ?
C2 C1 C5 C10 173.3(7) . . . . ?
C6 C1 C5 C10 -1.4(11) . . . . ?
Rh1 C1 C5 C10 -123.8(7) . . . . ?
C2 C1 C5 Rh1 -62.9(4) . . . . ?
C6 C1 C5 Rh1 122.4(6) . . . . ?
C2 C1 C6 C11 -78.5(11) . . . . ?
C5 C1 C6 C11 95.2(11) . . . . ?
Rh1 C1 C6 C11 -171.3(7) . . . . ?
C1 C6 C11 C12 165.9(12) . . . . ?
C13 O7 C12 C11 175.5(16) . . . . ?
C6 C11 C12 O7 -65.1(16) . . . . ?
C18 C14 C15 C16 1.5(7) . . . . ?
C19 C14 C15 C16 173.4(6) . . . . ?
Rh2 C14 C15 C16 -63.9(5) . . . . ?
C18 C14 C15 C20 -173.1(7) . . . . ?
C19 C14 C15 C20 -1.3(11) . . . . ?
Rh2 C14 C15 C20 121.4(7) . . . . ?
C18 C14 C15 Rh2 65.4(4) . . . . ?
C19 C14 C15 Rh2 -122.7(7) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C20 C15 C16 C17 173.4(6) . . . . ?
Rh2 C15 C16 C17 -64.4(4) . . . . ?
C14 C15 C16 C21 -173.7(7) . . . . ?
C20 C15 C16 C21 1.0(11) . . . . ?
Rh2 C15 C16 C21 123.3(7) . . . . ?
C14 C15 C16 Rh2 63.0(5) . . . . ?
C20 C15 C16 Rh2 -122.3(7) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C21 C16 C17 C18 172.9(7) . . . . ?
Rh2 C16 C17 C18 -61.4(4) . . . . ?
C15 C16 C17 C22 -172.5(6) . . . . ?
C21 C16 C17 C22 -0.4(11) . . . . ?
Rh2 C16 C17 C22 125.4(7) . . . . ?
C15 C16 C17 Rh2 62.1(4) . . . . ?
C21 C16 C17 Rh2 -125.7(7) . . . . ?
C16 C17 C18 C14 0.2(7) . . . . ?
C22 C17 C18 C14 173.4(6) . . . . ?
Rh2 C17 C18 C14 -60.2(4) . . . . ?
C16 C17 C18 C23 -175.4(7) . . . . ?
C22 C17 C18 C23 -2.3(11) . . . . ?
Rh2 C17 C18 C23 124.1(8) . . . . ?
C16 C17 C18 Rh2 60.5(4) . . . . ?
C22 C17 C18 Rh2 -126.4(7) . . . . ?
C15 C14 C18 C17 -1.0(7) . . . . ?
C19 C14 C18 C17 -172.8(7) . . . . ?
Rh2 C14 C18 C17 62.2(4) . . . . ?
C15 C14 C18 C23 174.5(7) . . . . ?
C19 C14 C18 C23 2.8(12) . . . . ?
Rh2 C14 C18 C23 -122.2(7) . . . . ?
C15 C14 C18 Rh2 -63.3(4) . . . . ?
C19 C14 C18 Rh2 125.0(7) . . . . ?
C18 C14 C19 C24 88.3(11) . . . . ?
C15 C14 C19 C24 -82.0(10) . . . . ?
Rh2 C14 C19 C24 -173.8(7) . . . . ?
C14 C19 C24 C25 -174.7(9) . . . . ?
C26 O8 C25 C24 -177.1(11) . . . . ?
C19 C24 C25 O8 -73.3(14) . . . . ?

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

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




####################################################################### 
# 
# 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_sample5
_database_code_depnum_ccdc_archive 'CCDC 2113497'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   15.0590(6)
_cell_length_b                   19.1869(8)
_cell_length_c                   10.7664(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.169(3)
_cell_angle_gamma                90.0000
_cell_volume                     3098.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7860
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      30.53
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.236
_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  0.858
_exptl_absorpt_correction_T_max  0.884

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

_diffrn_ambient_temperature      296
_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            17280
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_theta_max         31.125
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7672
_reflns_number_gt                6864
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_max     0.622
_reflns_Friedel_fraction_full    0.774

#==============================================================================
# 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          0.0404
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0779
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7672
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0365P)²+3.6222P] 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          0.000
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(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)
;

#==============================================================================
# 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 0.54403(3) 0.14501(2) 0.36436(3) 0.03867(10) Uani 1 1 d . . . . .
Rh2 Rh 0.47015(2) 0.22921(2) 0.51884(3) 0.03614(9) Uani 1 1 d . . . . .
S1 S 0.67559(12) 0.15106(12) 0.48892(19) 0.0735(5) Uani 1 1 d . . . . .
S2 S 0.59976(10) 0.23113(11) 0.64527(17) 0.0629(4) Uani 1 1 d . . . . .
O1 O 0.6984(5) 0.0934(4) 0.5636(8) 0.081(2) Uani 0.79 1 d . . P . .
O2 O 0.7459(5) 0.1869(5) 0.4353(10) 0.115(3) Uani 0.98 1 d . . P . .
O3 O 0.5957(4) 0.1944(4) 0.7598(5) 0.0826(16) Uani 1 1 d . . . . .
O4 O 0.6490(5) 0.2937(5) 0.6447(8) 0.079(2) Uani 0.74 1 d . . P . .
O5 O 0.6644(14) 0.1584(15) 0.616(2) 0.064(6) Uani 0.21 1 d . . P . .
O6 O 0.6843(10) 0.2221(10) 0.5774(15) 0.058(4) Uani 0.28 1 d . . P . .
O7 O 0.2234(8) 0.0056(8) -0.0674(13) 0.191(6) Uani 1 1 d . . . . .
O8 O 0.4955(6) 0.5433(4) 0.6147(8) 0.108(2) Uani 1 1 d . . . . .
C1 C 0.4474(5) 0.0907(4) 0.2220(6) 0.0601(16) Uani 1 1 d . . . . .
C2 C 0.5065(6) 0.0409(4) 0.2780(7) 0.0658(18) Uani 1 1 d . . . . .
C3 C 0.5930(6) 0.0578(5) 0.2529(8) 0.074(2) Uani 1 1 d . . . . .
C4 C 0.5903(6) 0.1184(5) 0.1810(8) 0.075(2) Uani 1 1 d . . . . .
C5 C 0.5011(7) 0.1391(4) 0.1571(6) 0.071(2) Uani 1 1 d . . . . .
C6 C 0.3479(6) 0.0869(7) 0.2151(13) 0.121(5) Uani 1 1 d . . . . .
H6A H 0.3223 0.1329 0.2005 0.145 Uiso 1 1 calc R U . . .
H6B H 0.3291 0.0692 0.2930 0.145 Uiso 1 1 calc R U . . .
C7 C 0.4811(11) -0.0234(5) 0.3466(12) 0.118(5) Uani 1 1 d . . . . .
H7A H 0.4281 -0.0143 0.3872 0.141 Uiso 1 1 calc R U . . .
H7B H 0.5288 -0.0358 0.4078 0.141 Uiso 1 1 calc R U . . .
H7C H 0.4703 -0.0611 0.2885 0.141 Uiso 1 1 calc R U . . .
C8 C 0.6741(9) 0.0146(9) 0.2867(16) 0.154(7) Uani 1 1 d . . . . .
H8A H 0.6763 -0.0229 0.2281 0.184 Uiso 1 1 calc R U . . .
H8B H 0.6717 -0.0040 0.3690 0.184 Uiso 1 1 calc R U . . .
H8C H 0.7264 0.0431 0.2845 0.184 Uiso 1 1 calc R U . . .
C9 C 0.6690(10) 0.1482(8) 0.1217(13) 0.136(6) Uani 1 1 d . . . . .
H9A H 0.6529 0.1923 0.0841 0.163 Uiso 1 1 calc R U . . .
H9B H 0.6864 0.1167 0.0590 0.163 Uiso 1 1 calc R U . . .
H9C H 0.7179 0.1545 0.1843 0.163 Uiso 1 1 calc R U . . .
C10 C 0.4671(13) 0.1974(6) 0.0766(9) 0.145(7) Uani 1 1 d . . . . .
H10A H 0.4063 0.2070 0.0911 0.174 Uiso 1 1 calc R U . . .
H10B H 0.4702 0.1851 -0.0093 0.174 Uiso 1 1 calc R U . . .
H10C H 0.5028 0.2382 0.0957 0.174 Uiso 1 1 calc R U . . .
C11 C 0.3160(9) 0.0375(11) 0.107(2) 0.227(14) Uani 1 1 d . . . . .
H11A H 0.3643 0.0335 0.0535 0.272 Uiso 1 1 calc R U . . .
H11B H 0.3079 -0.0082 0.1425 0.272 Uiso 1 1 calc R U . . .
C12 C 0.2436(16) 0.0520(10) 0.0352(17) 0.185(10) Uani 1 1 d . . . . .
H12A H 0.2491 0.0988 0.0026 0.222 Uiso 1 1 calc R U . . .
H12B H 0.1936 0.0521 0.0861 0.222 Uiso 1 1 calc R U . . .
C13 C 0.1497(11) 0.0161(14) -0.1338(16) 0.179(9) Uani 1 1 d . . . . .
H13A H 0.1614 0.0237 -0.2190 0.215 Uiso 1 1 calc R U . . .
H13B H 0.1207 0.0564 -0.1032 0.215 Uiso 1 1 calc R U . . .
H13C H 0.1119 -0.0239 -0.1290 0.215 Uiso 1 1 calc R U . . .
C14 C 0.4050(4) 0.3327(3) 0.5350(6) 0.0489(13) Uani 1 1 d . . . . .
C15 C 0.4037(4) 0.2973(3) 0.6520(6) 0.0485(13) Uani 1 1 d . . . . .
C16 C 0.3509(4) 0.2352(3) 0.6308(6) 0.0463(12) Uani 1 1 d . . . . .
C17 C 0.3173(3) 0.2350(3) 0.5022(5) 0.0458(11) Uani 1 1 d . . . . .
C18 C 0.3505(3) 0.2942(3) 0.4431(6) 0.0505(13) Uani 1 1 d . . . . .
C19 C 0.4459(4) 0.4021(3) 0.5159(10) 0.070(2) Uani 1 1 d . . . . .
H19A H 0.4590 0.4064 0.4297 0.084 Uiso 1 1 calc R U . . .
H19B H 0.5017 0.4057 0.5682 0.084 Uiso 1 1 calc R U . . .
C20 C 0.4436(5) 0.3218(5) 0.7750(7) 0.071(2) Uani 1 1 d . . . . .
H20A H 0.4750 0.2841 0.8180 0.085 Uiso 1 1 calc R U . . .
H20B H 0.3973 0.3381 0.8235 0.085 Uiso 1 1 calc R U . . .
H20C H 0.4844 0.3592 0.7633 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3253(6) 0.1862(4) 0.7294(8) 0.071(2) Uani 1 1 d . . . . .
H21A H 0.2822 0.2081 0.7771 0.086 Uiso 1 1 calc R U . . .
H21B H 0.3773 0.1742 0.7835 0.086 Uiso 1 1 calc R U . . .
H21C H 0.3001 0.1447 0.6909 0.086 Uiso 1 1 calc R U . . .
C22 C 0.2501(5) 0.1844(4) 0.4467(9) 0.0662(18) Uani 1 1 d . . . . .
H22A H 0.2464 0.1877 0.3575 0.079 Uiso 1 1 calc R U . . .
H22B H 0.1930 0.1948 0.4752 0.079 Uiso 1 1 calc R U . . .
H22C H 0.2676 0.1380 0.4718 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3260(5) 0.3170(6) 0.3130(8) 0.080(3) Uani 1 1 d . . . . .
H23A H 0.2719 0.3437 0.3093 0.096 Uiso 1 1 calc R U . . .
H23B H 0.3173 0.2769 0.2600 0.096 Uiso 1 1 calc R U . . .
H23C H 0.3730 0.3453 0.2853 0.096 Uiso 1 1 calc R U . . .
C24 C 0.3830(6) 0.4627(4) 0.5481(14) 0.100(4) Uani 1 1 d . . . . .
H24A H 0.3273 0.4589 0.4960 0.120 Uiso 1 1 calc R U . . .
H24B H 0.3699 0.4582 0.6343 0.120 Uiso 1 1 calc R U . . .
C25 C 0.4221(7) 0.5317(4) 0.5299(14) 0.106(4) Uani 1 1 d . . . . .
H25A H 0.4400 0.5351 0.4458 0.127 Uiso 1 1 calc R U . . .
H25B H 0.3776 0.5674 0.5399 0.127 Uiso 1 1 calc R U . . .
C26 C 0.5345(13) 0.6067(7) 0.5956(15) 0.149(6) Uani 1 1 d . . . . .
H26A H 0.4891 0.6405 0.5723 0.179 Uiso 1 1 calc R U . . .
H26B H 0.5735 0.6025 0.5302 0.179 Uiso 1 1 calc R U . . .
H26C H 0.5683 0.6213 0.6710 0.179 Uiso 1 1 calc R U . . .
C27 C 0.4833(4) 0.1231(3) 0.5230(6) 0.0452(12) Uani 1 1 d . . . . .
H27A H 0.4279 0.0972 0.5101 0.054 Uiso 1 1 calc R U . . .
H27B H 0.5223 0.1049 0.5920 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5456(5) 0.2512(3) 0.3744(7) 0.0458(11) Uani 1 1 d . . . . .
H28A H 0.5143 0.2750 0.3040 0.055 Uiso 1 1 calc R U . . .
H28B H 0.6034 0.2717 0.3985 0.055 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 C28 2.040(6) . ?
Rh1 C27 2.052(6) . ?
Rh1 C4 2.212(7) . ?
Rh1 C3 2.223(7) . ?
Rh1 C2 2.254(7) . ?
Rh1 C1 2.269(6) . ?
Rh1 C5 2.270(6) . ?
Rh1 S1 2.2931(17) . ?
Rh1 Rh2 2.6359(5) . ?
Rh2 C27 2.045(6) . ?
Rh2 C28 2.050(7) . ?
Rh2 C14 2.228(6) . ?
Rh2 C15 2.241(6) . ?
Rh2 C16 2.254(6) . ?
Rh2 S2 2.2770(14) . ?
Rh2 C18 2.281(5) . ?
Rh2 C17 2.295(5) . ?
S1 O1 1.392(8) . ?
S1 O5 1.40(2) . ?
S1 O2 1.427(8) . ?
S1 O6 1.662(18) . ?
S2 O4 1.411(9) . ?
S2 O3 1.426(7) . ?
S2 O6 1.533(16) . ?
S2 O5 1.75(2) . ?
O1 O5 1.48(3) . ?
O4 O6 1.66(2) . ?
O5 O6 1.33(3) . ?
O7 C13 1.280(17) . ?
O7 C12 1.431(16) . ?
O8 C26 1.374(14) . ?
O8 C25 1.387(14) . ?
C1 C2 1.405(11) . ?
C1 C5 1.451(11) . ?
C1 C6 1.495(12) . ?
C2 C3 1.392(12) . ?
C2 C7 1.505(11) . ?
C3 C4 1.395(13) . ?
C3 C8 1.493(14) . ?
C4 C5 1.403(13) . ?
C4 C9 1.508(12) . ?
C5 C10 1.478(13) . ?
C6 C11 1.544(15) . ?
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 1.31(2) . ?
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 1.433(9) . ?
C14 C15 1.433(9) . ?
C14 C19 1.489(9) . ?
C15 C16 1.438(9) . ?
C15 C20 1.481(9) . ?
C16 C17 1.431(8) . ?
C16 C21 1.495(9) . ?
C17 C18 1.413(9) . ?
C17 C22 1.489(9) . ?
C18 C23 1.483(9) . ?
C19 C24 1.558(11) . ?
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 1.470(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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Rh1 C27 99.4(3) . . ?
C28 Rh1 C4 106.0(3) . . ?
C27 Rh1 C4 153.6(3) . . ?
C28 Rh1 C3 141.0(3) . . ?
C27 Rh1 C3 119.3(3) . . ?
C4 Rh1 C3 36.7(4) . . ?
C28 Rh1 C2 155.3(3) . . ?
C27 Rh1 C2 92.8(3) . . ?
C4 Rh1 C2 61.0(3) . . ?
C3 Rh1 C2 36.2(3) . . ?
C28 Rh1 C1 119.8(3) . . ?
C27 Rh1 C1 99.3(3) . . ?
C4 Rh1 C1 61.7(3) . . ?
C3 Rh1 C1 60.9(3) . . ?
C2 Rh1 C1 36.2(3) . . ?
C28 Rh1 C5 95.9(3) . . ?
C27 Rh1 C5 134.4(3) . . ?
C4 Rh1 C5 36.5(3) . . ?
C3 Rh1 C5 60.7(3) . . ?
C2 Rh1 C5 60.7(3) . . ?
C1 Rh1 C5 37.3(3) . . ?
C28 Rh1 S1 85.0(2) . . ?
C27 Rh1 S1 87.12(19) . . ?
C4 Rh1 S1 102.0(2) . . ?
C3 Rh1 S1 92.4(2) . . ?
C2 Rh1 S1 117.2(2) . . ?
C1 Rh1 S1 152.38(19) . . ?
C5 Rh1 S1 137.1(3) . . ?
C28 Rh1 Rh2 50.1(2) . . ?
C27 Rh1 Rh2 49.85(17) . . ?
C4 Rh1 Rh2 152.8(3) . . ?
C3 Rh1 Rh2 168.9(3) . . ?
C2 Rh1 Rh2 134.4(2) . . ?
C1 Rh1 Rh2 115.21(17) . . ?
C5 Rh1 Rh2 123.5(2) . . ?
S1 Rh1 Rh2 89.51(6) . . ?
C27 Rh2 C28 99.3(3) . . ?
C27 Rh2 C14 158.1(2) . . ?
C28 Rh2 C14 98.9(2) . . ?
C27 Rh2 C15 127.9(2) . . ?
C28 Rh2 C15 132.5(3) . . ?
C14 Rh2 C15 37.4(2) . . ?
C27 Rh2 C16 96.9(2) . . ?
C28 Rh2 C16 156.6(2) . . ?
C14 Rh2 C16 62.3(2) . . ?
C15 Rh2 C16 37.3(2) . . ?
C27 Rh2 S2 85.80(19) . . ?
C28 Rh2 S2 86.9(2) . . ?
C14 Rh2 S2 107.37(16) . . ?
C15 Rh2 S2 90.93(16) . . ?
C16 Rh2 S2 111.14(17) . . ?
C27 Rh2 C18 128.6(2) . . ?
C28 Rh2 C18 95.2(3) . . ?
C14 Rh2 C18 37.0(2) . . ?
C15 Rh2 C18 61.7(2) . . ?
C16 Rh2 C18 61.4(2) . . ?
S2 Rh2 C18 144.29(17) . . ?
C27 Rh2 C17 98.3(2) . . ?
C28 Rh2 C17 123.4(3) . . ?
C14 Rh2 C17 61.1(2) . . ?
C15 Rh2 C17 61.3(2) . . ?
C16 Rh2 C17 36.7(2) . . ?
S2 Rh2 C17 147.72(15) . . ?
C18 Rh2 C17 36.0(2) . . ?
C27 Rh2 Rh1 50.08(18) . . ?
C28 Rh2 Rh1 49.69(16) . . ?
C14 Rh2 Rh1 144.01(17) . . ?
C15 Rh2 Rh1 177.69(18) . . ?
C16 Rh2 Rh1 140.43(15) . . ?
S2 Rh2 Rh1 89.96(5) . . ?
C18 Rh2 Rh1 118.32(16) . . ?
C17 Rh2 Rh1 117.24(14) . . ?
O1 S1 O5 64.0(11) . . ?
O1 S1 O2 117.6(5) . . ?
O5 S1 O2 120.4(12) . . ?
O1 S1 O6 108.5(7) . . ?
O5 S1 O6 50.7(13) . . ?
O2 S1 O6 79.2(8) . . ?
O1 S1 Rh1 116.9(4) . . ?
O5 S1 Rh1 113.7(8) . . ?
O2 S1 Rh1 114.9(4) . . ?
O6 S1 Rh1 113.4(5) . . ?
O4 S2 O3 119.1(4) . . ?
O4 S2 O6 68.6(8) . . ?
O3 S2 O6 117.3(7) . . ?
O4 S2 O5 112.2(10) . . ?
O3 S2 O5 80.2(9) . . ?
O6 S2 O5 47.5(11) . . ?
O4 S2 Rh2 115.7(3) . . ?
O3 S2 Rh2 114.1(3) . . ?
O6 S2 Rh2 114.7(6) . . ?
O5 S2 Rh2 109.9(7) . . ?
S1 O1 O5 58.3(10) . . ?
S2 O4 O6 59.2(7) . . ?
O6 O5 S1 74.8(16) . . ?
O6 O5 O1 124(2) . . ?
S1 O5 O1 57.7(10) . . ?
O6 O5 S2 57.9(12) . . ?
S1 O5 S2 112.0(14) . . ?
O1 O5 S2 163.8(14) . . ?
O5 O6 S2 74.6(13) . . ?
O5 O6 O4 122.1(16) . . ?
S2 O6 O4 52.2(6) . . ?
O5 O6 S1 54.5(12) . . ?
S2 O6 S1 109.9(11) . . ?
O4 O6 S1 156.3(10) . . ?
C13 O7 C12 116.5(15) . . ?
C26 O8 C25 111.7(10) . . ?
C2 C1 C5 106.4(6) . . ?
C2 C1 C6 125.5(9) . . ?
C5 C1 C6 127.4(9) . . ?
C2 C1 Rh1 71.3(4) . . ?
C5 C1 Rh1 71.4(4) . . ?
C6 C1 Rh1 129.4(5) . . ?
C3 C2 C1 109.1(7) . . ?
C3 C2 C7 124.7(10) . . ?
C1 C2 C7 126.1(9) . . ?
C3 C2 Rh1 70.7(4) . . ?
C1 C2 Rh1 72.5(4) . . ?
C7 C2 Rh1 126.1(6) . . ?
C2 C3 C4 108.7(7) . . ?
C2 C3 C8 125.6(11) . . ?
C4 C3 C8 125.4(11) . . ?
C2 C3 Rh1 73.1(4) . . ?
C4 C3 Rh1 71.2(4) . . ?
C8 C3 Rh1 126.2(7) . . ?
C3 C4 C5 108.5(7) . . ?
C3 C4 C9 124.5(11) . . ?
C5 C4 C9 126.2(11) . . ?
C3 C4 Rh1 72.1(4) . . ?
C5 C4 Rh1 74.0(4) . . ?
C9 C4 Rh1 127.8(7) . . ?
C4 C5 C1 107.3(6) . . ?
C4 C5 C10 126.7(11) . . ?
C1 C5 C10 126.0(11) . . ?
C4 C5 Rh1 69.5(4) . . ?
C1 C5 Rh1 71.3(4) . . ?
C10 C5 Rh1 126.2(6) . . ?
C1 C6 C11 108.0(9) . . ?
C1 C6 H6A 110.1 . . ?
C11 C6 H6A 110.1 . . ?
C1 C6 H6B 110.1 . . ?
C11 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
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 120.0(14) . . ?
C12 C11 H11A 107.3 . . ?
C6 C11 H11A 107.3 . . ?
C12 C11 H11B 107.3 . . ?
C6 C11 H11B 107.3 . . ?
H11A C11 H11B 106.9 . . ?
C11 C12 O7 115.5(15) . . ?
C11 C12 H12A 108.4 . . ?
O7 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
O7 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
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 108.1(5) . . ?
C18 C14 C19 125.8(6) . . ?
C15 C14 C19 125.7(6) . . ?
C18 C14 Rh2 73.5(3) . . ?
C15 C14 Rh2 71.8(3) . . ?
C19 C14 Rh2 126.6(4) . . ?
C14 C15 C16 107.7(5) . . ?
C14 C15 C20 126.8(7) . . ?
C16 C15 C20 125.4(7) . . ?
C14 C15 Rh2 70.8(3) . . ?
C16 C15 Rh2 71.8(3) . . ?
C20 C15 Rh2 126.0(5) . . ?
C17 C16 C15 107.4(5) . . ?
C17 C16 C21 126.4(6) . . ?
C15 C16 C21 125.6(6) . . ?
C17 C16 Rh2 73.2(3) . . ?
C15 C16 Rh2 70.9(3) . . ?
C21 C16 Rh2 128.0(4) . . ?
C18 C17 C16 108.9(5) . . ?
C18 C17 C22 126.8(6) . . ?
C16 C17 C22 123.9(6) . . ?
C18 C17 Rh2 71.5(3) . . ?
C16 C17 Rh2 70.1(3) . . ?
C22 C17 Rh2 129.8(4) . . ?
C17 C18 C14 107.9(5) . . ?
C17 C18 C23 126.5(6) . . ?
C14 C18 C23 125.3(7) . . ?
C17 C18 Rh2 72.6(3) . . ?
C14 C18 Rh2 69.5(3) . . ?
C23 C18 Rh2 128.3(5) . . ?
C14 C19 C24 111.7(6) . . ?
C14 C19 H19A 109.3 . . ?
C24 C19 H19A 109.3 . . ?
C14 C19 H19B 109.3 . . ?
C24 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
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 112.6(8) . . ?
C25 C24 H24A 109.1 . . ?
C19 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C19 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
O8 C25 C24 111.2(9) . . ?
O8 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O8 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Rh2 C27 Rh1 80.1(2) . . ?
Rh2 C27 H27A 115.3 . . ?
Rh1 C27 H27A 115.3 . . ?
Rh2 C27 H27B 115.3 . . ?
Rh1 C27 H27B 115.3 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.3(2) . . ?
Rh1 C28 H28A 115.2 . . ?
Rh2 C28 H28A 115.2 . . ?
Rh1 C28 H28B 115.2 . . ?
Rh2 C28 H28B 115.2 . . ?
H28A C28 H28B 112.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 O5 112.3(12) . . . . ?
O6 S1 O1 O5 25.0(13) . . . . ?
Rh1 S1 O1 O5 -104.7(11) . . . . ?
O3 S2 O4 O6 110.1(7) . . . . ?
O5 S2 O4 O6 19.2(10) . . . . ?
Rh2 S2 O4 O6 -108.0(7) . . . . ?
O1 S1 O5 O6 148.8(13) . . . . ?
O2 S1 O5 O6 40.7(12) . . . . ?
Rh1 S1 O5 O6 -101.5(11) . . . . ?
O2 S1 O5 O1 -108.1(9) . . . . ?
O6 S1 O5 O1 -148.8(13) . . . . ?
Rh1 S1 O5 O1 109.6(6) . . . . ?
O1 S1 O5 S2 -165.9(19) . . . . ?
O2 S1 O5 S2 86.0(14) . . . . ?
O6 S1 O5 S2 45.3(13) . . . . ?
Rh1 S1 O5 S2 -56.3(19) . . . . ?
S1 O1 O5 O6 -37.0(14) . . . . ?
S1 O1 O5 S2 54(7) . . . . ?
O4 S2 O5 O6 -24.6(12) . . . . ?
O3 S2 O5 O6 -142.2(11) . . . . ?
Rh2 S2 O5 O6 105.6(10) . . . . ?
O4 S2 O5 S1 -78.6(16) . . . . ?
O3 S2 O5 S1 163.8(17) . . . . ?
O6 S2 O5 S1 -54.0(15) . . . . ?
Rh2 S2 O5 S1 51.6(18) . . . . ?
O4 S2 O5 O1 -126(7) . . . . ?
O3 S2 O5 O1 116(8) . . . . ?
O6 S2 O5 O1 -102(8) . . . . ?
Rh2 S2 O5 O1 4(8) . . . . ?
S1 O5 O6 S2 129.0(8) . . . . ?
O1 O5 O6 S2 160.8(16) . . . . ?
S1 O5 O6 O4 151.7(12) . . . . ?
O1 O5 O6 O4 -176.4(11) . . . . ?
S2 O5 O6 O4 22.7(10) . . . . ?
O1 O5 O6 S1 31.8(12) . . . . ?
S2 O5 O6 S1 -129.0(8) . . . . ?
O4 S2 O6 O5 155.5(12) . . . . ?
O3 S2 O6 O5 42.8(13) . . . . ?
Rh2 S2 O6 O5 -95.0(11) . . . . ?
O3 S2 O6 O4 -112.7(6) . . . . ?
O5 S2 O6 O4 -155.5(12) . . . . ?
Rh2 S2 O6 O4 109.4(5) . . . . ?
O4 S2 O6 S1 -162.2(11) . . . . ?
O3 S2 O6 S1 85.1(9) . . . . ?
O5 S2 O6 S1 42.3(11) . . . . ?
Rh2 S2 O6 S1 -52.8(11) . . . . ?
S2 O4 O6 O5 -28.1(13) . . . . ?
S2 O4 O6 S1 46(3) . . . . ?
O1 S1 O6 O5 -29.4(12) . . . . ?
O2 S1 O6 O5 -145.0(12) . . . . ?
Rh1 S1 O6 O5 102.3(11) . . . . ?
O1 S1 O6 S2 -82.2(10) . . . . ?
O5 S1 O6 S2 -52.8(12) . . . . ?
O2 S1 O6 S2 162.1(10) . . . . ?
Rh1 S1 O6 S2 49.5(11) . . . . ?
O1 S1 O6 O4 -119(3) . . . . ?
O5 S1 O6 O4 -90(3) . . . . ?
O2 S1 O6 O4 125(3) . . . . ?
Rh1 S1 O6 O4 12(4) . . . . ?
C5 C1 C2 C3 1.6(8) . . . . ?
C6 C1 C2 C3 172.8(8) . . . . ?
Rh1 C1 C2 C3 -61.6(5) . . . . ?
C5 C1 C2 C7 -174.5(8) . . . . ?
C6 C1 C2 C7 -3.3(13) . . . . ?
Rh1 C1 C2 C7 122.3(8) . . . . ?
C5 C1 C2 Rh1 63.2(4) . . . . ?
C6 C1 C2 Rh1 -125.6(8) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C7 C2 C3 C4 176.1(8) . . . . ?
Rh1 C2 C3 C4 -62.7(5) . . . . ?
C1 C2 C3 C8 -174.5(9) . . . . ?
C7 C2 C3 C8 1.6(14) . . . . ?
Rh1 C2 C3 C8 122.7(10) . . . . ?
C1 C2 C3 Rh1 62.8(5) . . . . ?
C7 C2 C3 Rh1 -121.1(9) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
C8 C3 C4 C5 172.8(9) . . . . ?
Rh1 C3 C4 C5 -65.6(5) . . . . ?
C2 C3 C4 C9 -172.0(8) . . . . ?
C8 C3 C4 C9 2.5(15) . . . . ?
Rh1 C3 C4 C9 124.0(9) . . . . ?
C2 C3 C4 Rh1 63.9(5) . . . . ?
C8 C3 C4 Rh1 -121.5(10) . . . . ?
C3 C4 C5 C1 2.7(8) . . . . ?
C9 C4 C5 C1 172.8(9) . . . . ?
Rh1 C4 C5 C1 -61.7(5) . . . . ?
C3 C4 C5 C10 -175.1(8) . . . . ?
C9 C4 C5 C10 -4.9(13) . . . . ?
Rh1 C4 C5 C10 120.6(8) . . . . ?
C3 C4 C5 Rh1 64.4(5) . . . . ?
C9 C4 C5 Rh1 -125.5(9) . . . . ?
C2 C1 C5 C4 -2.6(7) . . . . ?
C6 C1 C5 C4 -173.6(7) . . . . ?
Rh1 C1 C5 C4 60.5(5) . . . . ?
C2 C1 C5 C10 175.1(7) . . . . ?
C6 C1 C5 C10 4.2(12) . . . . ?
Rh1 C1 C5 C10 -121.7(8) . . . . ?
C2 C1 C5 Rh1 -63.1(5) . . . . ?
C6 C1 C5 Rh1 125.9(7) . . . . ?
C2 C1 C6 C11 -80.2(17) . . . . ?
C5 C1 C6 C11 89.1(16) . . . . ?
Rh1 C1 C6 C11 -174.6(13) . . . . ?
C1 C6 C11 C12 -141(2) . . . . ?
C6 C11 C12 O7 175.8(19) . . . . ?
C13 O7 C12 C11 176(2) . . . . ?
C18 C14 C15 C16 2.3(7) . . . . ?
C19 C14 C15 C16 174.8(6) . . . . ?
Rh2 C14 C15 C16 -62.7(4) . . . . ?
C18 C14 C15 C20 -173.8(6) . . . . ?
C19 C14 C15 C20 -1.3(10) . . . . ?
Rh2 C14 C15 C20 121.2(7) . . . . ?
C18 C14 C15 Rh2 65.1(4) . . . . ?
C19 C14 C15 Rh2 -122.5(6) . . . . ?
C14 C15 C16 C17 -2.6(6) . . . . ?
C20 C15 C16 C17 173.6(6) . . . . ?
Rh2 C15 C16 C17 -64.6(4) . . . . ?
C14 C15 C16 C21 -174.3(6) . . . . ?
C20 C15 C16 C21 1.9(10) . . . . ?
Rh2 C15 C16 C21 123.6(6) . . . . ?
C14 C15 C16 Rh2 62.1(4) . . . . ?
C20 C15 C16 Rh2 -121.8(6) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C21 C16 C17 C18 173.5(6) . . . . ?
Rh2 C16 C17 C18 -61.2(4) . . . . ?
C15 C16 C17 C22 -171.7(6) . . . . ?
C21 C16 C17 C22 0.0(10) . . . . ?
Rh2 C16 C17 C22 125.3(6) . . . . ?
C15 C16 C17 Rh2 63.1(4) . . . . ?
C21 C16 C17 Rh2 -125.3(6) . . . . ?
C16 C17 C18 C14 -0.4(6) . . . . ?
C22 C17 C18 C14 172.8(6) . . . . ?
Rh2 C17 C18 C14 -60.8(4) . . . . ?
C16 C17 C18 C23 -174.5(7) . . . . ?
C22 C17 C18 C23 -1.2(11) . . . . ?
Rh2 C17 C18 C23 125.2(7) . . . . ?
C16 C17 C18 Rh2 60.4(4) . . . . ?
C22 C17 C18 Rh2 -126.3(6) . . . . ?
C15 C14 C18 C17 -1.2(7) . . . . ?
C19 C14 C18 C17 -173.6(6) . . . . ?
Rh2 C14 C18 C17 62.8(4) . . . . ?
C15 C14 C18 C23 172.9(7) . . . . ?
C19 C14 C18 C23 0.5(10) . . . . ?
Rh2 C14 C18 C23 -123.1(7) . . . . ?
C15 C14 C18 Rh2 -64.0(4) . . . . ?
C19 C14 C18 Rh2 123.6(6) . . . . ?
C18 C14 C19 C24 90.0(10) . . . . ?
C15 C14 C19 C24 -81.2(9) . . . . ?
Rh2 C14 C19 C24 -174.3(7) . . . . ?
C14 C19 C24 C25 -180.0(10) . . . . ?
C26 O8 C25 C24 177.8(12) . . . . ?
C19 C24 C25 O8 -66.9(15) . . . . ?

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

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




####################################################################### 
# 
# 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_sample4
_database_code_depnum_ccdc_archive 'CCDC 2113496'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   15.1520(6)
_cell_length_b                   19.2929(11)
_cell_length_c                   10.7055(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.884(4)
_cell_angle_gamma                90.0000
_cell_volume                     3125.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8320
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      31.29
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.225
_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  0.816
_exptl_absorpt_correction_T_max  0.885

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

_diffrn_ambient_temperature      296
_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            18758
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_theta_max         31.266
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8106
_reflns_number_gt                6973
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_max     0.681
_reflns_Friedel_fraction_full    0.854

#==============================================================================
# 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          0.0523
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1033
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8106
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0523P)²+4.2557P] 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          0.000
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# 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 0.56183(3) 0.14178(3) 0.44782(4) 0.04179(12) Uani 1 1 d . . . . .
Rh2 Rh 0.48789(3) 0.22808(3) 0.60108(4) 0.04343(13) Uani 1 1 d . . . . .
S1 S 0.69561(13) 0.14429(15) 0.5561(2) 0.0709(6) Uani 1 1 d . . . . .
S2 S 0.61225(14) 0.23631(17) 0.7309(2) 0.0796(8) Uani 1 1 d . . . . .
O1 O 0.7158(7) 0.0914(7) 0.6349(13) 0.107(4) Uani 0.74 1 d . . P . .
O2 O 0.7648(6) 0.1739(6) 0.4875(10) 0.099(3) Uani 0.86 1 d . . P . .
O3 O 0.6063(7) 0.1997(6) 0.8444(9) 0.111(3) Uani 0.95 1 d . . P . .
O4 O 0.6592(10) 0.2950(12) 0.7235(17) 0.103(6) Uani 0.51 1 d . . P . .
O5 O 0.6776(12) 0.1626(12) 0.6982(18) 0.062(5) Uani 0.31 1 d . . P . .
O6 O 0.6982(6) 0.2209(8) 0.6463(13) 0.086(4) Uani 0.63 1 d . . P . .
O7 O 0.2371(9) -0.0263(10) 0.3878(16) 0.164(6) Uani 1 1 d . . . . .
O8 O 0.5000(8) 0.5450(5) 0.6702(13) 0.127(4) Uani 1 1 d . . . . .
C1 C 0.4639(5) 0.0835(4) 0.3184(8) 0.0553(17) Uani 1 1 d . . . . .
C2 C 0.5259(6) 0.0356(4) 0.3708(8) 0.0610(19) Uani 1 1 d . . . . .
C3 C 0.6107(7) 0.0538(5) 0.3323(10) 0.071(2) Uani 1 1 d . . . . .
C4 C 0.6011(7) 0.1136(6) 0.2577(8) 0.070(2) Uani 1 1 d . . . . .
C5 C 0.5114(7) 0.1319(4) 0.2458(7) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.3663(6) 0.0782(6) 0.3311(12) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.3397 0.1235 0.3178 0.096 Uiso 1 1 calc R U . . .
H6B H 0.3547 0.0634 0.4153 0.096 Uiso 1 1 calc R U . . .
C7 C 0.5067(11) -0.0271(5) 0.4465(13) 0.100(4) Uani 1 1 d . . . . .
H7A H 0.5394 -0.0247 0.5255 0.120 Uiso 1 1 calc R U . . .
H7B H 0.5238 -0.0680 0.4024 0.120 Uiso 1 1 calc R U . . .
H7C H 0.4447 -0.0291 0.4601 0.120 Uiso 1 1 calc R U . . .
C8 C 0.6924(9) 0.0134(8) 0.3554(17) 0.119(6) Uani 1 1 d . . . . .
H8A H 0.6934 -0.0244 0.2971 0.143 Uiso 1 1 calc R U . . .
H8B H 0.6944 -0.0045 0.4391 0.143 Uiso 1 1 calc R U . . .
H8C H 0.7427 0.0428 0.3449 0.143 Uiso 1 1 calc R U . . .
C9 C 0.6767(11) 0.1450(9) 0.1898(14) 0.117(6) Uani 1 1 d . . . . .
H9A H 0.6607 0.1908 0.1616 0.140 Uiso 1 1 calc R U . . .
H9B H 0.6892 0.1166 0.1191 0.140 Uiso 1 1 calc R U . . .
H9C H 0.7283 0.1476 0.2456 0.140 Uiso 1 1 calc R U . . .
C10 C 0.4733(12) 0.1865(7) 0.1637(11) 0.104(4) Uani 1 1 d . . . . .
H10A H 0.4762 0.1724 0.0780 0.125 Uiso 1 1 calc R U . . .
H10B H 0.5061 0.2286 0.1770 0.125 Uiso 1 1 calc R U . . .
H10C H 0.4128 0.1940 0.1825 0.125 Uiso 1 1 calc R U . . .
C11 C 0.3241(7) 0.0268(8) 0.2372(14) 0.100(4) Uani 1 1 d . . . . .
H11A H 0.3231 0.0466 0.1538 0.120 Uiso 1 1 calc R U . . .
H11B H 0.3588 -0.0154 0.2370 0.120 Uiso 1 1 calc R U . . .
C12 C 0.2306(9) 0.0102(12) 0.2717(19) 0.142(8) Uani 1 1 d . . . . .
H12A H 0.1969 0.0526 0.2802 0.170 Uiso 1 1 calc R U . . .
H12B H 0.2012 -0.0182 0.2074 0.170 Uiso 1 1 calc R U . . .
C13 C 0.1608(15) -0.044(2) 0.438(2) 0.239(19) Uani 1 1 d . . . . .
H13A H 0.1732 -0.0684 0.5149 0.287 Uiso 1 1 calc R U . . .
H13B H 0.1270 -0.0034 0.4529 0.287 Uiso 1 1 calc R U . . .
H13C H 0.1277 -0.0740 0.3805 0.287 Uiso 1 1 calc R U . . .
C14 C 0.4199(5) 0.3308(4) 0.6108(8) 0.0574(17) Uani 1 1 d . . . . .
C15 C 0.4194(5) 0.2995(5) 0.7306(8) 0.0561(18) Uani 1 1 d . . . . .
C16 C 0.3691(5) 0.2371(4) 0.7200(8) 0.0571(18) Uani 1 1 d . . . . .
C17 C 0.3352(5) 0.2319(5) 0.5952(9) 0.0592(19) Uani 1 1 d . . . . .
C18 C 0.3654(5) 0.2886(5) 0.5261(8) 0.0576(18) Uani 1 1 d . . . . .
C19 C 0.4594(6) 0.3995(5) 0.5828(13) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.4736 0.4010 0.4955 0.093 Uiso 1 1 calc R U . . .
H19B H 0.5140 0.4053 0.6331 0.093 Uiso 1 1 calc R U . . .
C20 C 0.4585(7) 0.3279(6) 0.8504(10) 0.083(3) Uani 1 1 d . . . . .
H20A H 0.4121 0.3389 0.9049 0.100 Uiso 1 1 calc R U . . .
H20B H 0.4915 0.3691 0.8338 0.100 Uiso 1 1 calc R U . . .
H20C H 0.4971 0.2940 0.8896 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3444(10) 0.1906(6) 0.8265(13) 0.096(4) Uani 1 1 d . . . . .
H21A H 0.3059 0.2153 0.8795 0.115 Uiso 1 1 calc R U . . .
H21B H 0.3969 0.1770 0.8742 0.115 Uiso 1 1 calc R U . . .
H21C H 0.3147 0.1502 0.7935 0.115 Uiso 1 1 calc R U . . .
C22 C 0.2670(7) 0.1805(8) 0.5493(15) 0.100(5) Uani 1 1 d . . . . .
H22A H 0.2589 0.1839 0.4600 0.120 Uiso 1 1 calc R U . . .
H22B H 0.2121 0.1900 0.5869 0.120 Uiso 1 1 calc R U . . .
H22C H 0.2864 0.1345 0.5716 0.120 Uiso 1 1 calc R U . . .
C23 C 0.3400(7) 0.3063(9) 0.3938(11) 0.105(5) Uani 1 1 d . . . . .
H23A H 0.2786 0.3187 0.3868 0.125 Uiso 1 1 calc R U . . .
H23B H 0.3501 0.2670 0.3414 0.125 Uiso 1 1 calc R U . . .
H23C H 0.3751 0.3447 0.3677 0.125 Uiso 1 1 calc R U . . .
C24 C 0.3956(8) 0.4594(7) 0.610(2) 0.126(6) Uani 1 1 d . . . . .
H24A H 0.3414 0.4533 0.5592 0.151 Uiso 1 1 calc R U . . .
H24B H 0.3808 0.4570 0.6971 0.151 Uiso 1 1 calc R U . . .
C25 C 0.4318(9) 0.5291(7) 0.5854(19) 0.118(5) Uani 1 1 d . . . . .
H25A H 0.4530 0.5304 0.5015 0.141 Uiso 1 1 calc R U . . .
H25B H 0.3854 0.5634 0.5906 0.141 Uiso 1 1 calc R U . . .
C26 C 0.5318(16) 0.6098(9) 0.6552(17) 0.145(7) Uani 1 1 d . . . . .
H26A H 0.4838 0.6423 0.6522 0.174 Uiso 1 1 calc R U . . .
H26B H 0.5620 0.6122 0.5786 0.174 Uiso 1 1 calc R U . . .
H26C H 0.5722 0.6210 0.7242 0.174 Uiso 1 1 calc R U . . .
C27 C 0.5024(5) 0.1233(5) 0.6127(8) 0.0524(17) Uani 1 1 d . . . . .
H27A H 0.4479 0.0969 0.6050 0.063 Uiso 1 1 calc R U . . .
H27B H 0.5415 0.1070 0.6811 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5639(6) 0.2474(4) 0.4519(10) 0.0513(15) Uani 1 1 d . . . . .
H28A H 0.5336 0.2700 0.3811 0.062 Uiso 1 1 calc R U . . .
H28B H 0.6212 0.2679 0.4727 0.062 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 C28 2.038(7) . ?
Rh1 C27 2.053(8) . ?
Rh1 C4 2.217(8) . ?
Rh1 C3 2.248(9) . ?
Rh1 C5 2.265(8) . ?
Rh1 C2 2.265(8) . ?
Rh1 C1 2.275(7) . ?
Rh1 S1 2.284(2) . ?
Rh1 Rh2 2.6276(7) . ?
Rh2 C27 2.037(9) . ?
Rh2 C28 2.050(10) . ?
Rh2 C14 2.238(8) . ?
Rh2 C15 2.245(8) . ?
Rh2 C16 2.263(7) . ?
Rh2 S2 2.2897(18) . ?
Rh2 C18 2.303(7) . ?
Rh2 C17 2.312(7) . ?
S1 O1 1.349(12) . ?
S1 O2 1.429(10) . ?
S1 O5 1.60(2) . ?
S1 O6 1.764(13) . ?
S2 O4 1.34(2) . ?
S2 O3 1.413(11) . ?
S2 O6 1.650(12) . ?
S2 O5 1.777(18) . ?
O1 O5 1.65(2) . ?
O4 O6 1.77(2) . ?
O5 O6 1.30(3) . ?
O7 C13 1.34(2) . ?
O7 C12 1.43(3) . ?
O8 C26 1.35(2) . ?
O8 C25 1.375(19) . ?
C1 C2 1.414(13) . ?
C1 C5 1.431(13) . ?
C1 C6 1.496(12) . ?
C2 C3 1.413(14) . ?
C2 C7 1.493(14) . ?
C3 C4 1.408(16) . ?
C3 C8 1.472(17) . ?
C4 C5 1.404(15) . ?
C4 C9 1.514(14) . ?
C5 C10 1.471(14) . ?
C6 C11 1.529(14) . ?
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 1.516(18) . ?
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 C15 1.418(12) . ?
C14 C18 1.447(12) . ?
C14 C19 1.490(13) . ?
C15 C16 1.427(13) . ?
C15 C20 1.489(12) . ?
C16 C17 1.410(13) . ?
C16 C21 1.512(14) . ?
C17 C18 1.410(13) . ?
C17 C22 1.497(13) . ?
C18 C23 1.489(13) . ?
C19 C24 1.546(17) . ?
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 1.480(18) . ?
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Rh1 C27 99.4(4) . . ?
C28 Rh1 C4 105.1(4) . . ?
C27 Rh1 C4 153.7(3) . . ?
C28 Rh1 C3 139.6(4) . . ?
C27 Rh1 C3 120.8(4) . . ?
C4 Rh1 C3 36.8(4) . . ?
C28 Rh1 C5 96.2(4) . . ?
C27 Rh1 C5 131.7(4) . . ?
C4 Rh1 C5 36.5(4) . . ?
C3 Rh1 C5 61.1(4) . . ?
C28 Rh1 C2 156.3(4) . . ?
C27 Rh1 C2 92.8(3) . . ?
C4 Rh1 C2 61.0(3) . . ?
C3 Rh1 C2 36.5(4) . . ?
C5 Rh1 C2 60.9(3) . . ?
C28 Rh1 C1 121.1(4) . . ?
C27 Rh1 C1 97.9(3) . . ?
C4 Rh1 C1 61.1(3) . . ?
C3 Rh1 C1 61.0(3) . . ?
C5 Rh1 C1 36.7(3) . . ?
C2 Rh1 C1 36.3(3) . . ?
C28 Rh1 S1 87.4(3) . . ?
C27 Rh1 S1 89.1(2) . . ?
C4 Rh1 S1 101.5(3) . . ?
C3 Rh1 S1 89.2(3) . . ?
C5 Rh1 S1 137.3(3) . . ?
C2 Rh1 S1 113.2(3) . . ?
C1 Rh1 S1 148.7(2) . . ?
C28 Rh1 Rh2 50.2(3) . . ?
C27 Rh1 Rh2 49.8(2) . . ?
C4 Rh1 Rh2 150.6(3) . . ?
C3 Rh1 Rh2 170.0(3) . . ?
C5 Rh1 Rh2 121.0(3) . . ?
C2 Rh1 Rh2 134.3(2) . . ?
C1 Rh1 Rh2 114.1(2) . . ?
S1 Rh1 Rh2 93.73(7) . . ?
C27 Rh2 C28 99.5(3) . . ?
C27 Rh2 C14 157.6(3) . . ?
C28 Rh2 C14 98.8(3) . . ?
C27 Rh2 C15 128.5(3) . . ?
C28 Rh2 C15 131.7(3) . . ?
C14 Rh2 C15 36.9(3) . . ?
C27 Rh2 C16 97.4(3) . . ?
C28 Rh2 C16 156.7(3) . . ?
C14 Rh2 C16 61.6(3) . . ?
C15 Rh2 C16 36.9(3) . . ?
C27 Rh2 S2 87.1(2) . . ?
C28 Rh2 S2 89.0(3) . . ?
C14 Rh2 S2 106.1(2) . . ?
C15 Rh2 S2 88.5(2) . . ?
C16 Rh2 S2 107.9(2) . . ?
C27 Rh2 C18 127.4(3) . . ?
C28 Rh2 C18 96.4(3) . . ?
C14 Rh2 C18 37.1(3) . . ?
C15 Rh2 C18 61.0(3) . . ?
C16 Rh2 C18 60.5(3) . . ?
S2 Rh2 C18 143.2(2) . . ?
C27 Rh2 C17 97.9(3) . . ?
C28 Rh2 C17 125.0(4) . . ?
C14 Rh2 C17 60.7(3) . . ?
C15 Rh2 C17 60.3(3) . . ?
C16 Rh2 C17 35.9(3) . . ?
S2 Rh2 C17 143.7(2) . . ?
C18 Rh2 C17 35.6(3) . . ?
C27 Rh2 Rh1 50.3(2) . . ?
C28 Rh2 Rh1 49.80(19) . . ?
C14 Rh2 Rh1 143.3(2) . . ?
C15 Rh2 Rh1 177.6(2) . . ?
C16 Rh2 Rh1 140.9(2) . . ?
S2 Rh2 Rh1 93.39(6) . . ?
C18 Rh2 Rh1 117.7(2) . . ?
C17 Rh2 Rh1 117.4(2) . . ?
O1 S1 O2 118.4(7) . . ?
O1 S1 O5 67.4(10) . . ?
O2 S1 O5 124.4(10) . . ?
O1 S1 O6 107.0(9) . . ?
O2 S1 O6 87.1(7) . . ?
O5 S1 O6 45.1(9) . . ?
O1 S1 Rh1 117.9(6) . . ?
O2 S1 Rh1 113.7(4) . . ?
O5 S1 Rh1 107.3(6) . . ?
O6 S1 Rh1 106.9(3) . . ?
O4 S2 O3 122.0(9) . . ?
O4 S2 O6 71.6(10) . . ?
O3 S2 O6 117.9(7) . . ?
O4 S2 O5 111.1(11) . . ?
O3 S2 O5 80.2(8) . . ?
O6 S2 O5 44.3(8) . . ?
O4 S2 Rh2 116.5(8) . . ?
O3 S2 Rh2 113.6(4) . . ?
O6 S2 Rh2 107.6(4) . . ?
O5 S2 Rh2 106.0(6) . . ?
S1 O1 O5 63.5(9) . . ?
S2 O4 O6 62.4(9) . . ?
O6 O5 S1 74.2(12) . . ?
O6 O5 O1 116.6(16) . . ?
S1 O5 O1 49.1(7) . . ?
O6 O5 S2 62.6(10) . . ?
S1 O5 S2 119.2(11) . . ?
O1 O5 S2 163.2(11) . . ?
O5 O6 S2 73.0(11) . . ?
O5 O6 S1 60.7(10) . . ?
S2 O6 S1 117.1(7) . . ?
O5 O6 O4 114.0(15) . . ?
S2 O6 O4 46.1(7) . . ?
S1 O6 O4 159.1(7) . . ?
C13 O7 C12 117(2) . . ?
C26 O8 C25 112.9(12) . . ?
C2 C1 C5 107.5(7) . . ?
C2 C1 C6 124.0(9) . . ?
C5 C1 C6 128.3(9) . . ?
C2 C1 Rh1 71.5(5) . . ?
C5 C1 Rh1 71.2(4) . . ?
C6 C1 Rh1 126.6(6) . . ?
C3 C2 C1 108.5(8) . . ?
C3 C2 C7 124.3(10) . . ?
C1 C2 C7 127.0(10) . . ?
C3 C2 Rh1 71.1(5) . . ?
C1 C2 Rh1 72.2(4) . . ?
C7 C2 Rh1 125.8(7) . . ?
C4 C3 C2 107.4(9) . . ?
C4 C3 C8 126.2(12) . . ?
C2 C3 C8 126.1(12) . . ?
C4 C3 Rh1 70.4(5) . . ?
C2 C3 Rh1 72.4(5) . . ?
C8 C3 Rh1 127.2(8) . . ?
C5 C4 C3 109.2(8) . . ?
C5 C4 C9 127.5(12) . . ?
C3 C4 C9 122.8(12) . . ?
C5 C4 Rh1 73.6(5) . . ?
C3 C4 Rh1 72.8(5) . . ?
C9 C4 Rh1 126.0(7) . . ?
C4 C5 C1 107.3(8) . . ?
C4 C5 C10 125.6(11) . . ?
C1 C5 C10 126.8(11) . . ?
C4 C5 Rh1 69.9(5) . . ?
C1 C5 Rh1 72.0(4) . . ?
C10 C5 Rh1 127.9(7) . . ?
C1 C6 C11 111.6(8) . . ?
C1 C6 H6A 109.3 . . ?
C11 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C11 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
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 110.0(11) . . ?
C12 C11 H11A 109.7 . . ?
C6 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C6 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O7 C12 C11 107.0(15) . . ?
O7 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
O7 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
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 . . ?
C15 C14 C18 107.4(7) . . ?
C15 C14 C19 125.5(9) . . ?
C18 C14 C19 126.6(9) . . ?
C15 C14 Rh2 71.8(5) . . ?
C18 C14 Rh2 73.9(5) . . ?
C19 C14 Rh2 126.0(6) . . ?
C14 C15 C16 108.3(7) . . ?
C14 C15 C20 127.0(9) . . ?
C16 C15 C20 124.5(9) . . ?
C14 C15 Rh2 71.3(5) . . ?
C16 C15 Rh2 72.2(5) . . ?
C20 C15 Rh2 125.5(6) . . ?
C17 C16 C15 107.6(7) . . ?
C17 C16 C21 125.5(10) . . ?
C15 C16 C21 126.3(9) . . ?
C17 C16 Rh2 74.0(4) . . ?
C15 C16 Rh2 70.9(5) . . ?
C21 C16 Rh2 127.8(7) . . ?
C18 C17 C16 109.3(7) . . ?
C18 C17 C22 125.4(10) . . ?
C16 C17 C22 124.8(10) . . ?
C18 C17 Rh2 71.8(4) . . ?
C16 C17 Rh2 70.1(4) . . ?
C22 C17 Rh2 131.3(7) . . ?
C17 C18 C14 107.3(7) . . ?
C17 C18 C23 127.1(9) . . ?
C14 C18 C23 125.4(10) . . ?
C17 C18 Rh2 72.6(4) . . ?
C14 C18 Rh2 69.0(4) . . ?
C23 C18 Rh2 127.8(7) . . ?
C14 C19 C24 111.5(8) . . ?
C14 C19 H19A 109.3 . . ?
C24 C19 H19A 109.3 . . ?
C14 C19 H19B 109.3 . . ?
C24 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 113.8(11) . . ?
C25 C24 H24A 108.8 . . ?
C19 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C19 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O8 C25 C24 111.0(12) . . ?
O8 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O8 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Rh2 C27 Rh1 79.9(3) . . ?
Rh2 C27 H27A 115.3 . . ?
Rh1 C27 H27A 115.3 . . ?
Rh2 C27 H27B 115.3 . . ?
Rh1 C27 H27B 115.3 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.0(3) . . ?
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 O5 118.1(11) . . . . ?
O6 S1 O1 O5 22.1(9) . . . . ?
Rh1 S1 O1 O5 -98.3(9) . . . . ?
O3 S2 O4 O6 112.0(9) . . . . ?
O5 S2 O4 O6 20.5(10) . . . . ?
Rh2 S2 O4 O6 -101.0(6) . . . . ?
O1 S1 O5 O6 149.5(11) . . . . ?
O2 S1 O5 O6 39.7(11) . . . . ?
Rh1 S1 O5 O6 -96.8(8) . . . . ?
O2 S1 O5 O1 -109.8(10) . . . . ?
O6 S1 O5 O1 -149.5(11) . . . . ?
Rh1 S1 O5 O1 113.7(6) . . . . ?
O1 S1 O5 S2 -165.3(17) . . . . ?
O2 S1 O5 S2 84.9(14) . . . . ?
O6 S1 O5 S2 45.2(11) . . . . ?
Rh1 S1 O5 S2 -51.6(15) . . . . ?
S1 O1 O5 O6 -33.1(11) . . . . ?
S1 O1 O5 S2 50(6) . . . . ?
O4 S2 O5 O6 -28.3(13) . . . . ?
O3 S2 O5 O6 -149.0(9) . . . . ?
Rh2 S2 O5 O6 99.1(8) . . . . ?
O4 S2 O5 S1 -78.5(16) . . . . ?
O3 S2 O5 S1 160.8(15) . . . . ?
O6 S2 O5 S1 -50.2(12) . . . . ?
Rh2 S2 O5 S1 48.9(15) . . . . ?
O4 S2 O5 O1 -120(6) . . . . ?
O3 S2 O5 O1 119(6) . . . . ?
O6 S2 O5 O1 -92(6) . . . . ?
Rh2 S2 O5 O1 7(6) . . . . ?
S1 O5 O6 S2 135.8(6) . . . . ?
O1 O5 O6 S2 161.2(12) . . . . ?
O1 O5 O6 S1 25.4(9) . . . . ?
S2 O5 O6 S1 -135.8(6) . . . . ?
S1 O5 O6 O4 157.4(8) . . . . ?
O1 O5 O6 O4 -177.3(10) . . . . ?
S2 O5 O6 O4 21.6(8) . . . . ?
O4 S2 O6 O5 152.2(13) . . . . ?
O3 S2 O6 O5 35.0(11) . . . . ?
Rh2 S2 O6 O5 -95.0(9) . . . . ?
O4 S2 O6 S1 -164.8(12) . . . . ?
O3 S2 O6 S1 78.1(9) . . . . ?
O5 S2 O6 S1 43.0(9) . . . . ?
Rh2 S2 O6 S1 -52.0(9) . . . . ?
O3 S2 O6 O4 -117.1(10) . . . . ?
O5 S2 O6 O4 -152.2(13) . . . . ?
Rh2 S2 O6 O4 112.8(8) . . . . ?
O1 S1 O6 O5 -29.3(10) . . . . ?
O2 S1 O6 O5 -148.1(10) . . . . ?
Rh1 S1 O6 O5 97.9(9) . . . . ?
O1 S1 O6 S2 -77.8(9) . . . . ?
O2 S1 O6 S2 163.4(9) . . . . ?
O5 S1 O6 S2 -48.5(10) . . . . ?
Rh1 S1 O6 S2 49.4(9) . . . . ?
O1 S1 O6 O4 -110(3) . . . . ?
O2 S1 O6 O4 131(3) . . . . ?
O5 S1 O6 O4 -81(3) . . . . ?
Rh1 S1 O6 O4 17(3) . . . . ?
S2 O4 O6 O5 -29.2(12) . . . . ?
S2 O4 O6 S1 41(3) . . . . ?
C5 C1 C2 C3 0.3(9) . . . . ?
C6 C1 C2 C3 175.6(8) . . . . ?
Rh1 C1 C2 C3 -62.2(6) . . . . ?
C5 C1 C2 C7 -175.6(10) . . . . ?
C6 C1 C2 C7 -0.3(14) . . . . ?
Rh1 C1 C2 C7 121.9(10) . . . . ?
C5 C1 C2 Rh1 62.5(5) . . . . ?
C6 C1 C2 Rh1 -122.1(8) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C7 C2 C3 C4 176.9(9) . . . . ?
Rh1 C2 C3 C4 -62.1(6) . . . . ?
C1 C2 C3 C8 -173.4(10) . . . . ?
C7 C2 C3 C8 2.7(16) . . . . ?
Rh1 C2 C3 C8 123.7(11) . . . . ?
C1 C2 C3 Rh1 62.9(6) . . . . ?
C7 C2 C3 Rh1 -121.0(10) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C8 C3 C4 C5 172.5(10) . . . . ?
Rh1 C3 C4 C5 -65.1(6) . . . . ?
C2 C3 C4 C9 -174.4(9) . . . . ?
C8 C3 C4 C9 -0.2(16) . . . . ?
Rh1 C3 C4 C9 122.2(10) . . . . ?
C2 C3 C4 Rh1 63.4(6) . . . . ?
C8 C3 C4 Rh1 -122.4(11) . . . . ?
C3 C4 C5 C1 1.9(10) . . . . ?
C9 C4 C5 C1 174.2(10) . . . . ?
Rh1 C4 C5 C1 -62.7(6) . . . . ?
C3 C4 C5 C10 -172.5(9) . . . . ?
C9 C4 C5 C10 -0.3(16) . . . . ?
Rh1 C4 C5 C10 122.8(9) . . . . ?
C3 C4 C5 Rh1 64.6(6) . . . . ?
C9 C4 C5 Rh1 -123.1(11) . . . . ?
C2 C1 C5 C4 -1.4(9) . . . . ?
C6 C1 C5 C4 -176.4(8) . . . . ?
Rh1 C1 C5 C4 61.3(6) . . . . ?
C2 C1 C5 C10 173.0(9) . . . . ?
C6 C1 C5 C10 -2.1(15) . . . . ?
Rh1 C1 C5 C10 -124.3(10) . . . . ?
C2 C1 C5 Rh1 -62.7(6) . . . . ?
C6 C1 C5 Rh1 122.3(9) . . . . ?
C2 C1 C6 C11 -80.9(14) . . . . ?
C5 C1 C6 C11 93.4(13) . . . . ?
Rh1 C1 C6 C11 -172.2(9) . . . . ?
C1 C6 C11 C12 166.9(15) . . . . ?
C13 O7 C12 C11 178(2) . . . . ?
C6 C11 C12 O7 -66(2) . . . . ?
C18 C14 C15 C16 2.7(9) . . . . ?
C19 C14 C15 C16 175.2(7) . . . . ?
Rh2 C14 C15 C16 -63.1(5) . . . . ?
C18 C14 C15 C20 -173.2(8) . . . . ?
C19 C14 C15 C20 -0.8(13) . . . . ?
Rh2 C14 C15 C20 120.9(8) . . . . ?
C18 C14 C15 Rh2 65.9(5) . . . . ?
C19 C14 C15 Rh2 -121.7(8) . . . . ?
C14 C15 C16 C17 -2.8(9) . . . . ?
C20 C15 C16 C17 173.3(8) . . . . ?
Rh2 C15 C16 C17 -65.4(5) . . . . ?
C14 C15 C16 C21 -174.1(8) . . . . ?
C20 C15 C16 C21 2.0(14) . . . . ?
Rh2 C15 C16 C21 123.4(9) . . . . ?
C14 C15 C16 Rh2 62.5(6) . . . . ?
C20 C15 C16 Rh2 -121.4(8) . . . . ?
C15 C16 C17 C18 1.8(9) . . . . ?
C21 C16 C17 C18 173.1(8) . . . . ?
Rh2 C16 C17 C18 -61.5(5) . . . . ?
C15 C16 C17 C22 -169.5(9) . . . . ?
C21 C16 C17 C22 1.8(14) . . . . ?
Rh2 C16 C17 C22 127.2(9) . . . . ?
C15 C16 C17 Rh2 63.3(5) . . . . ?
C21 C16 C17 Rh2 -125.3(9) . . . . ?
C16 C17 C18 C14 -0.1(9) . . . . ?
C22 C17 C18 C14 171.1(8) . . . . ?
Rh2 C17 C18 C14 -60.6(5) . . . . ?
C16 C17 C18 C23 -174.9(9) . . . . ?
C22 C17 C18 C23 -3.7(15) . . . . ?
Rh2 C17 C18 C23 124.6(10) . . . . ?
C16 C17 C18 Rh2 60.5(5) . . . . ?
C22 C17 C18 Rh2 -128.3(9) . . . . ?
C15 C14 C18 C17 -1.6(9) . . . . ?
C19 C14 C18 C17 -174.0(8) . . . . ?
Rh2 C14 C18 C17 62.9(5) . . . . ?
C15 C14 C18 C23 173.3(9) . . . . ?
C19 C14 C18 C23 1.0(14) . . . . ?
Rh2 C14 C18 C23 -122.2(9) . . . . ?
C15 C14 C18 Rh2 -64.5(5) . . . . ?
C19 C14 C18 Rh2 123.2(9) . . . . ?
C15 C14 C19 C24 -82.6(13) . . . . ?
C18 C14 C19 C24 88.4(15) . . . . ?
Rh2 C14 C19 C24 -175.2(10) . . . . ?
C14 C19 C24 C25 179.3(14) . . . . ?
C26 O8 C25 C24 -176.6(16) . . . . ?
C19 C24 C25 O8 -69(2) . . . . ?

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

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




####################################################################### 
# 
# 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_sample2
_database_code_depnum_ccdc_archive 'CCDC 2113494'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   15.0709(6)
_cell_length_b                   19.4318(9)
_cell_length_c                   10.6012(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.251(3)
_cell_angle_gamma                90.0000
_cell_volume                     3099.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8686
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      30.90
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.235
_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  0.854
_exptl_absorpt_correction_T_max  0.884

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

_diffrn_ambient_temperature      296
_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            18268
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_theta_max         31.293
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8023
_reflns_number_gt                7087
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.672
_reflns_Friedel_fraction_full    0.840

#==============================================================================
# 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          0.0438
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0923
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8023
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0530P)²+3.2794P] 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          0.000
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)

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 0.43800(3) 0.14315(2) 0.55885(3) 0.03623(10) Uani 1 1 d . . . . .
Rh2 Rh 0.51238(3) 0.23117(2) 0.40889(3) 0.03893(11) Uani 1 1 d . . . . .
S1 S 0.30826(13) 0.15084(12) 0.4372(2) 0.0676(5) Uani 1 1 d . . . . .
S2 S 0.38352(13) 0.23643(12) 0.28610(19) 0.0655(5) Uani 1 1 d . . . . .
O1 O 0.2885(6) 0.0952(4) 0.3579(9) 0.084(2) Uani 0.86 1 d . . P . .
O2 O 0.2370(6) 0.1840(6) 0.4940(11) 0.102(3) Uani 0.85 1 d . . P . .
O3 O 0.3881(5) 0.2024(5) 0.1669(6) 0.090(2) Uani 1 1 d . . . . .
O4 O 0.3353(6) 0.2985(6) 0.2927(9) 0.090(3) Uani 0.77 1 d . . P . .
O5 O 0.323(2) 0.162(2) 0.298(3) 0.049(8) Uani 0.14 1 d . . P . .
O6 O 0.3001(11) 0.2204(9) 0.3615(19) 0.077(5) Uani 0.38 1 d . . P . .
O7 O 0.7567(7) -0.0324(7) 0.6102(12) 0.140(4) Uani 1 1 d . . . . .
O8 O 0.4963(6) 0.5475(4) 0.3332(9) 0.101(3) Uani 1 1 d . . . . .
C1 C 0.5333(4) 0.0812(3) 0.6867(6) 0.0454(13) Uani 1 1 d . . . . .
C2 C 0.4669(6) 0.0366(3) 0.6332(7) 0.0545(17) Uani 1 1 d . . . . .
C3 C 0.3840(6) 0.0571(5) 0.6713(9) 0.070(2) Uani 1 1 d . . . . .
C4 C 0.3987(6) 0.1158(5) 0.7514(8) 0.073(3) Uani 1 1 d . . . . .
C5 C 0.4904(7) 0.1305(3) 0.7623(6) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.6302(6) 0.0735(6) 0.6749(11) 0.079(3) Uani 1 1 d . . . . .
H6A H 0.6589 0.1174 0.6926 0.094 Uiso 1 1 calc R U . . .
H6B H 0.6411 0.0610 0.5885 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4819(10) -0.0262(4) 0.5545(11) 0.093(4) Uani 1 1 d . . . . .
H7A H 0.4267 -0.0402 0.5126 0.112 Uiso 1 1 calc R U . . .
H7B H 0.5045 -0.0628 0.6081 0.112 Uiso 1 1 calc R U . . .
H7C H 0.5241 -0.0158 0.4928 0.112 Uiso 1 1 calc R U . . .
C8 C 0.2991(8) 0.0214(9) 0.6475(16) 0.137(7) Uani 1 1 d . . . . .
H8A H 0.2990 -0.0201 0.6964 0.164 Uiso 1 1 calc R U . . .
H8B H 0.2912 0.0104 0.5594 0.164 Uiso 1 1 calc R U . . .
H8C H 0.2515 0.0507 0.6712 0.164 Uiso 1 1 calc R U . . .
C9 C 0.3281(13) 0.1525(10) 0.8235(14) 0.153(9) Uani 1 1 d . . . . .
H9A H 0.3477 0.1984 0.8439 0.183 Uiso 1 1 calc R U . . .
H9B H 0.3184 0.1278 0.9000 0.183 Uiso 1 1 calc R U . . .
H9C H 0.2736 0.1544 0.7721 0.183 Uiso 1 1 calc R U . . .
C10 C 0.5326(13) 0.1821(6) 0.8458(10) 0.117(6) Uani 1 1 d . . . . .
H10A H 0.5007 0.2248 0.8366 0.141 Uiso 1 1 calc R U . . .
H10B H 0.5929 0.1888 0.8240 0.141 Uiso 1 1 calc R U . . .
H10C H 0.5318 0.1667 0.9318 0.141 Uiso 1 1 calc R U . . .
C11 C 0.6718(6) 0.0188(6) 0.7643(11) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.6751 0.0363 0.8502 0.104 Uiso 1 1 calc R U . . .
H11B H 0.6349 -0.0220 0.7618 0.104 Uiso 1 1 calc R U . . .
C12 C 0.7642(8) 0.0006(10) 0.7258(16) 0.124(6) Uani 1 1 d . . . . .
H12A H 0.7996 0.0420 0.7195 0.149 Uiso 1 1 calc R U . . .
H12B H 0.7933 -0.0293 0.7886 0.149 Uiso 1 1 calc R U . . .
C13 C 0.8353(12) -0.0477(17) 0.561(2) 0.224(16) Uani 1 1 d . . . . .
H13A H 0.8671 -0.0803 0.6143 0.269 Uiso 1 1 calc R U . . .
H13B H 0.8700 -0.0065 0.5548 0.269 Uiso 1 1 calc R U . . .
H13C H 0.8245 -0.0672 0.4781 0.269 Uiso 1 1 calc R U . . .
C14 C 0.5778(4) 0.3339(4) 0.3989(8) 0.0538(15) Uani 1 1 d . . . . .
C15 C 0.5802(5) 0.3010(4) 0.2766(7) 0.0516(15) Uani 1 1 d . . . . .
C16 C 0.6327(5) 0.2389(4) 0.2928(7) 0.0495(14) Uani 1 1 d . . . . .
C17 C 0.6648(4) 0.2362(4) 0.4208(7) 0.0486(14) Uani 1 1 d . . . . .
C18 C 0.6324(4) 0.2935(4) 0.4865(7) 0.0559(17) Uani 1 1 d . . . . .
C19 C 0.5376(5) 0.4017(4) 0.4204(12) 0.076(3) Uani 1 1 d . . . . .
H19A H 0.5223 0.4051 0.5078 0.091 Uiso 1 1 calc R U . . .
H19B H 0.4833 0.4061 0.3674 0.091 Uiso 1 1 calc R U . . .
C20 C 0.5417(6) 0.3265(5) 0.1541(9) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.5083 0.3677 0.1674 0.091 Uiso 1 1 calc R U . . .
H20B H 0.5032 0.2920 0.1161 0.091 Uiso 1 1 calc R U . . .
H20C H 0.5886 0.3363 0.0993 0.091 Uiso 1 1 calc R U . . .
C21 C 0.6575(8) 0.1930(5) 0.1881(10) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.6874 0.1530 0.2225 0.097 Uiso 1 1 calc R U . . .
H21B H 0.6964 0.2172 0.1347 0.097 Uiso 1 1 calc R U . . .
H21C H 0.6049 0.1792 0.1394 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7330(6) 0.1861(6) 0.4729(11) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.7885 0.1944 0.4353 0.092 Uiso 1 1 calc R U . . .
H22B H 0.7135 0.1400 0.4538 0.092 Uiso 1 1 calc R U . . .
H22C H 0.7407 0.1917 0.5628 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6568(7) 0.3120(7) 0.6194(10) 0.092(4) Uani 1 1 d . . . . .
H23A H 0.7170 0.3283 0.6260 0.111 Uiso 1 1 calc R U . . .
H23B H 0.6515 0.2721 0.6720 0.111 Uiso 1 1 calc R U . . .
H23C H 0.6177 0.3474 0.6462 0.111 Uiso 1 1 calc R U . . .
C24 C 0.6022(7) 0.4611(6) 0.3902(16) 0.106(5) Uani 1 1 d . . . . .
H24A H 0.6579 0.4545 0.4392 0.127 Uiso 1 1 calc R U . . .
H24B H 0.6147 0.4588 0.3015 0.127 Uiso 1 1 calc R U . . .
C25 C 0.5666(8) 0.5306(5) 0.4180(15) 0.098(4) Uani 1 1 d . . . . .
H25A H 0.5464 0.5313 0.5033 0.118 Uiso 1 1 calc R U . . .
H25B H 0.6134 0.5645 0.4129 0.118 Uiso 1 1 calc R U . . .
C26 C 0.4657(11) 0.6121(6) 0.3529(14) 0.112(4) Uani 1 1 d . . . . .
H26A H 0.5144 0.6440 0.3545 0.135 Uiso 1 1 calc R U . . .
H26B H 0.4380 0.6136 0.4322 0.135 Uiso 1 1 calc R U . . .
H26C H 0.4230 0.6242 0.2859 0.135 Uiso 1 1 calc R U . . .
C27 C 0.4995(5) 0.1265(4) 0.3936(6) 0.0477(15) Uani 1 1 d . . . . .
H27A H 0.5547 0.1007 0.4022 0.057 Uiso 1 1 calc R U . . .
H27B H 0.4610 0.1105 0.3232 0.057 Uiso 1 1 calc R U . . .
C28 C 0.4368(6) 0.2482(3) 0.5597(9) 0.0471(12) Uani 1 1 d . . . . .
H28A H 0.4677 0.2695 0.6323 0.057 Uiso 1 1 calc R U . . .
H28B H 0.3793 0.2691 0.5395 0.057 Uiso 1 1 calc R U . . .


#==============================================================================
_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 C28 2.042(6) . ?
Rh1 C27 2.053(7) . ?
Rh1 C4 2.222(7) . ?
Rh1 C3 2.234(8) . ?
Rh1 C2 2.249(6) . ?
Rh1 C1 2.264(6) . ?
Rh1 C5 2.268(7) . ?
Rh1 S1 2.2855(18) . ?
Rh1 Rh2 2.6291(6) . ?
Rh2 C28 2.042(9) . ?
Rh2 C27 2.049(7) . ?
Rh2 C14 2.231(7) . ?
Rh2 C15 2.240(7) . ?
Rh2 C16 2.254(7) . ?
Rh2 S2 2.2782(16) . ?
Rh2 C18 2.290(7) . ?
Rh2 C17 2.295(6) . ?
S1 O1 1.392(8) . ?
S1 O2 1.416(10) . ?
S1 O5 1.52(3) . ?
S1 O6 1.572(17) . ?
S2 O4 1.412(11) . ?
S2 O3 1.431(8) . ?
S2 O6 1.559(19) . ?
S2 O5 1.72(4) . ?
O1 O5 1.55(4) . ?
O4 O6 1.78(2) . ?
O5 O6 1.36(4) . ?
O7 C13 1.356(17) . ?
O7 C12 1.38(2) . ?
O8 C26 1.357(14) . ?
O8 C25 1.389(15) . ?
C1 C2 1.418(10) . ?
C1 C5 1.427(10) . ?
C1 C6 1.481(11) . ?
C2 C3 1.393(13) . ?
C2 C7 1.503(11) . ?
C3 C4 1.431(15) . ?
C3 C8 1.464(14) . ?
C4 C5 1.408(14) . ?
C4 C9 1.523(13) . ?
C5 C10 1.460(12) . ?
C6 C11 1.534(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.515(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C18 1.438(11) . ?
C14 C15 1.448(11) . ?
C14 C19 1.473(11) . ?
C15 C16 1.449(11) . ?
C15 C20 1.476(10) . ?
C16 C17 1.416(10) . ?
C16 C21 1.488(11) . ?
C17 C18 1.414(11) . ?
C17 C22 1.499(11) . ?
C18 C23 1.479(11) . ?
C19 C24 1.555(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.489(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Rh1 C27 99.6(3) . . ?
C28 Rh1 C4 103.5(4) . . ?
C27 Rh1 C4 154.5(3) . . ?
C28 Rh1 C3 137.9(4) . . ?
C27 Rh1 C3 122.2(4) . . ?
C4 Rh1 C3 37.5(4) . . ?
C28 Rh1 C2 157.0(3) . . ?
C27 Rh1 C2 93.8(3) . . ?
C4 Rh1 C2 60.9(3) . . ?
C3 Rh1 C2 36.2(3) . . ?
C28 Rh1 C1 122.3(3) . . ?
C27 Rh1 C1 97.2(3) . . ?
C4 Rh1 C1 61.0(3) . . ?
C3 Rh1 C1 61.3(3) . . ?
C2 Rh1 C1 36.6(3) . . ?
C28 Rh1 C5 96.1(3) . . ?
C27 Rh1 C5 130.1(3) . . ?
C4 Rh1 C5 36.5(4) . . ?
C3 Rh1 C5 61.9(3) . . ?
C2 Rh1 C5 61.1(2) . . ?
C1 Rh1 C5 36.7(3) . . ?
C28 Rh1 S1 86.0(2) . . ?
C27 Rh1 S1 86.7(2) . . ?
C4 Rh1 S1 105.7(3) . . ?
C3 Rh1 S1 91.4(2) . . ?
C2 Rh1 S1 113.6(2) . . ?
C1 Rh1 S1 149.99(18) . . ?
C5 Rh1 S1 141.7(3) . . ?
C28 Rh1 Rh2 49.9(3) . . ?
C27 Rh1 Rh2 50.1(2) . . ?
C4 Rh1 Rh2 148.9(3) . . ?
C3 Rh1 Rh2 172.1(3) . . ?
C2 Rh1 Rh2 136.9(2) . . ?
C1 Rh1 Rh2 115.47(16) . . ?
C5 Rh1 Rh2 120.6(2) . . ?
S1 Rh1 Rh2 89.81(7) . . ?
C28 Rh2 C27 99.7(3) . . ?
C28 Rh2 C14 99.2(3) . . ?
C27 Rh2 C14 157.6(3) . . ?
C28 Rh2 C15 133.4(3) . . ?
C27 Rh2 C15 126.6(3) . . ?
C14 Rh2 C15 37.8(3) . . ?
C28 Rh2 C16 156.7(3) . . ?
C27 Rh2 C16 95.7(3) . . ?
C14 Rh2 C16 62.8(3) . . ?
C15 Rh2 C16 37.6(3) . . ?
C28 Rh2 S2 86.8(3) . . ?
C27 Rh2 S2 85.7(2) . . ?
C14 Rh2 S2 107.3(2) . . ?
C15 Rh2 S2 91.11(18) . . ?
C16 Rh2 S2 111.8(2) . . ?
C28 Rh2 C18 95.6(3) . . ?
C27 Rh2 C18 128.5(3) . . ?
C14 Rh2 C18 37.1(3) . . ?
C15 Rh2 C18 61.7(3) . . ?
C16 Rh2 C18 61.2(3) . . ?
S2 Rh2 C18 144.3(2) . . ?
C28 Rh2 C17 123.4(3) . . ?
C27 Rh2 C17 97.9(3) . . ?
C14 Rh2 C17 61.4(2) . . ?
C15 Rh2 C17 61.2(2) . . ?
C16 Rh2 C17 36.2(3) . . ?
S2 Rh2 C17 147.94(18) . . ?
C18 Rh2 C17 35.9(3) . . ?
C28 Rh2 Rh1 49.92(18) . . ?
C27 Rh2 Rh1 50.2(2) . . ?
C14 Rh2 Rh1 144.6(2) . . ?
C15 Rh2 Rh1 176.6(2) . . ?
C16 Rh2 Rh1 139.24(18) . . ?
S2 Rh2 Rh1 89.76(6) . . ?
C18 Rh2 Rh1 118.80(19) . . ?
C17 Rh2 Rh1 117.02(16) . . ?
O1 S1 O2 118.0(6) . . ?
O1 S1 O5 64.3(15) . . ?
O2 S1 O5 119.9(13) . . ?
O1 S1 O6 110.6(8) . . ?
O2 S1 O6 77.7(9) . . ?
O5 S1 O6 52.4(16) . . ?
O1 S1 Rh1 115.9(4) . . ?
O2 S1 Rh1 115.8(4) . . ?
O5 S1 Rh1 113.2(11) . . ?
O6 S1 Rh1 112.6(5) . . ?
O4 S2 O3 119.3(5) . . ?
O4 S2 O6 73.4(8) . . ?
O3 S2 O6 116.2(8) . . ?
O4 S2 O5 115.7(12) . . ?
O3 S2 O5 74.3(11) . . ?
O6 S2 O5 49.0(13) . . ?
O4 S2 Rh2 115.8(4) . . ?
O3 S2 Rh2 113.6(3) . . ?
O6 S2 Rh2 112.6(6) . . ?
O5 S2 Rh2 111.3(9) . . ?
S1 O1 O5 61.8(12) . . ?
S2 O4 O6 57.1(8) . . ?
O6 O5 S1 65.8(16) . . ?
O6 O5 O1 113(2) . . ?
S1 O5 O1 53.9(13) . . ?
O6 O5 S2 59.5(17) . . ?
S1 O5 S2 107.5(19) . . ?
O1 O5 S2 158.0(18) . . ?
O5 O6 S2 71.5(19) . . ?
O5 O6 S1 61.8(16) . . ?
S2 O6 S1 113.1(11) . . ?
O5 O6 O4 115(2) . . ?
S2 O6 O4 49.5(6) . . ?
S1 O6 O4 157.9(10) . . ?
C13 O7 C12 114.5(17) . . ?
C26 O8 C25 111.9(9) . . ?
C2 C1 C5 107.6(6) . . ?
C2 C1 C6 125.5(8) . . ?
C5 C1 C6 126.6(8) . . ?
C2 C1 Rh1 71.1(4) . . ?
C5 C1 Rh1 71.8(4) . . ?
C6 C1 Rh1 126.7(5) . . ?
C3 C2 C1 109.4(7) . . ?
C3 C2 C7 124.0(9) . . ?
C1 C2 C7 126.5(9) . . ?
C3 C2 Rh1 71.3(5) . . ?
C1 C2 Rh1 72.3(4) . . ?
C7 C2 Rh1 125.9(6) . . ?
C2 C3 C4 106.8(8) . . ?
C2 C3 C8 127.1(12) . . ?
C4 C3 C8 125.7(12) . . ?
C2 C3 Rh1 72.5(4) . . ?
C4 C3 Rh1 70.8(5) . . ?
C8 C3 Rh1 127.1(7) . . ?
C5 C4 C3 109.2(7) . . ?
C5 C4 C9 125.0(13) . . ?
C3 C4 C9 125.5(13) . . ?
C5 C4 Rh1 73.5(4) . . ?
C3 C4 Rh1 71.7(5) . . ?
C9 C4 Rh1 125.4(7) . . ?
C4 C5 C1 106.9(7) . . ?
C4 C5 C10 125.5(11) . . ?
C1 C5 C10 127.3(11) . . ?
C4 C5 Rh1 70.0(4) . . ?
C1 C5 Rh1 71.5(4) . . ?
C10 C5 Rh1 128.2(6) . . ?
C1 C6 C11 112.9(7) . . ?
C1 C6 H6A 109.0 . . ?
C11 C6 H6A 109.0 . . ?
C1 C6 H6B 109.0 . . ?
C11 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 110.2(8) . . ?
C12 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O7 C12 C11 108.5(12) . . ?
O7 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O7 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C15 107.2(6) . . ?
C18 C14 C19 127.8(8) . . ?
C15 C14 C19 124.3(8) . . ?
C18 C14 Rh2 73.7(4) . . ?
C15 C14 Rh2 71.4(4) . . ?
C19 C14 Rh2 127.3(5) . . ?
C14 C15 C16 107.6(6) . . ?
C14 C15 C20 127.7(8) . . ?
C16 C15 C20 124.6(8) . . ?
C14 C15 Rh2 70.8(4) . . ?
C16 C15 Rh2 71.7(4) . . ?
C20 C15 Rh2 125.7(5) . . ?
C17 C16 C15 107.4(6) . . ?
C17 C16 C21 127.4(8) . . ?
C15 C16 C21 124.7(8) . . ?
C17 C16 Rh2 73.5(4) . . ?
C15 C16 Rh2 70.7(4) . . ?
C21 C16 Rh2 127.7(6) . . ?
C18 C17 C16 109.6(6) . . ?
C18 C17 C22 125.4(8) . . ?
C16 C17 C22 124.5(8) . . ?
C18 C17 Rh2 71.8(4) . . ?
C16 C17 Rh2 70.3(4) . . ?
C22 C17 Rh2 131.0(5) . . ?
C17 C18 C14 108.2(6) . . ?
C17 C18 C23 125.9(8) . . ?
C14 C18 C23 125.7(9) . . ?
C17 C18 Rh2 72.2(4) . . ?
C14 C18 Rh2 69.2(4) . . ?
C23 C18 Rh2 128.2(6) . . ?
C14 C19 C24 111.4(7) . . ?
C14 C19 H19A 109.4 . . ?
C24 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C24 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 113.3(9) . . ?
C25 C24 H24A 108.9 . . ?
C19 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C19 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O8 C25 C24 110.9(10) . . ?
O8 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Rh2 C27 Rh1 79.7(3) . . ?
Rh2 C27 H27A 115.3 . . ?
Rh1 C27 H27A 115.3 . . ?
Rh2 C27 H27B 115.3 . . ?
Rh1 C27 H27B 115.3 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.2(3) . . ?
Rh1 C28 H28A 115.2 . . ?
Rh2 C28 H28A 115.2 . . ?
Rh1 C28 H28B 115.2 . . ?
Rh2 C28 H28B 115.2 . . ?
H28A C28 H28B 112.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 O5 111.8(14) . . . . ?
O6 S1 O1 O5 25.1(14) . . . . ?
Rh1 S1 O1 O5 -104.6(12) . . . . ?
O3 S2 O4 O6 111.1(8) . . . . ?
O5 S2 O4 O6 25.3(13) . . . . ?
Rh2 S2 O4 O6 -107.5(7) . . . . ?
O1 S1 O5 O6 149.9(16) . . . . ?
O2 S1 O5 O6 41.0(18) . . . . ?
Rh1 S1 O5 O6 -101.4(11) . . . . ?
O2 S1 O5 O1 -108.9(11) . . . . ?
O6 S1 O5 O1 -149.9(16) . . . . ?
Rh1 S1 O5 O1 108.7(8) . . . . ?
O1 S1 O5 S2 -167(2) . . . . ?
O2 S1 O5 S2 84.5(16) . . . . ?
O6 S1 O5 S2 43.5(14) . . . . ?
Rh1 S1 O5 S2 -57.8(19) . . . . ?
S1 O1 O5 O6 -29.9(14) . . . . ?
S1 O1 O5 S2 36(6) . . . . ?
O4 S2 O5 O6 -32.8(15) . . . . ?
O3 S2 O5 O6 -148.3(13) . . . . ?
Rh2 S2 O5 O6 102.0(11) . . . . ?
O4 S2 O5 S1 -79.6(16) . . . . ?
O3 S2 O5 S1 164.9(18) . . . . ?
O6 S2 O5 S1 -46.8(14) . . . . ?
Rh2 S2 O5 S1 55.2(19) . . . . ?
O4 S2 O5 O1 -110(6) . . . . ?
O3 S2 O5 O1 135(6) . . . . ?
O6 S2 O5 O1 -77(6) . . . . ?
Rh2 S2 O5 O1 25(7) . . . . ?
S1 O5 O6 S2 130.4(10) . . . . ?
O1 O5 O6 S2 156.6(18) . . . . ?
O1 O5 O6 S1 26.2(12) . . . . ?
S2 O5 O6 S1 -130.4(10) . . . . ?
S1 O5 O6 O4 155.6(11) . . . . ?
O1 O5 O6 O4 -178.2(12) . . . . ?
S2 O5 O6 O4 25.2(10) . . . . ?
O4 S2 O6 O5 149.3(14) . . . . ?
O3 S2 O6 O5 34.3(14) . . . . ?
Rh2 S2 O6 O5 -99.1(13) . . . . ?
O4 S2 O6 S1 -163.8(13) . . . . ?
O3 S2 O6 S1 81.2(11) . . . . ?
O5 S2 O6 S1 46.9(14) . . . . ?
Rh2 S2 O6 S1 -52.3(13) . . . . ?
O3 S2 O6 O4 -115.0(6) . . . . ?
O5 S2 O6 O4 -149.3(14) . . . . ?
Rh2 S2 O6 O4 111.5(5) . . . . ?
O1 S1 O6 O5 -28.9(16) . . . . ?
O2 S1 O6 O5 -144.4(16) . . . . ?
Rh1 S1 O6 O5 102.6(15) . . . . ?
O1 S1 O6 S2 -80.6(11) . . . . ?
O2 S1 O6 S2 163.8(12) . . . . ?
O5 S1 O6 S2 -51.7(17) . . . . ?
Rh1 S1 O6 S2 50.8(13) . . . . ?
O1 S1 O6 O4 -115(4) . . . . ?
O2 S1 O6 O4 130(4) . . . . ?
O5 S1 O6 O4 -86(4) . . . . ?
Rh1 S1 O6 O4 17(4) . . . . ?
S2 O4 O6 O5 -32.1(14) . . . . ?
S2 O4 O6 S1 43(4) . . . . ?
C5 C1 C2 C3 0.9(8) . . . . ?
C6 C1 C2 C3 175.8(7) . . . . ?
Rh1 C1 C2 C3 -62.0(5) . . . . ?
C5 C1 C2 C7 -175.2(8) . . . . ?
C6 C1 C2 C7 -0.2(12) . . . . ?
Rh1 C1 C2 C7 121.9(8) . . . . ?
C5 C1 C2 Rh1 62.9(4) . . . . ?
C6 C1 C2 Rh1 -122.2(7) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C7 C2 C3 C4 175.8(7) . . . . ?
Rh1 C2 C3 C4 -63.0(5) . . . . ?
C1 C2 C3 C8 -173.7(9) . . . . ?
C7 C2 C3 C8 2.5(14) . . . . ?
Rh1 C2 C3 C8 123.7(10) . . . . ?
C1 C2 C3 Rh1 62.6(5) . . . . ?
C7 C2 C3 Rh1 -121.2(8) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C8 C3 C4 C5 173.1(9) . . . . ?
Rh1 C3 C4 C5 -64.4(5) . . . . ?
C2 C3 C4 C9 -175.1(8) . . . . ?
C8 C3 C4 C9 -1.6(15) . . . . ?
Rh1 C3 C4 C9 120.9(9) . . . . ?
C2 C3 C4 Rh1 64.0(5) . . . . ?
C8 C3 C4 Rh1 -122.5(10) . . . . ?
C3 C4 C5 C1 0.9(8) . . . . ?
C9 C4 C5 C1 175.6(8) . . . . ?
Rh1 C4 C5 C1 -62.4(5) . . . . ?
C3 C4 C5 C10 -173.5(8) . . . . ?
C9 C4 C5 C10 1.3(13) . . . . ?
Rh1 C4 C5 C10 123.3(8) . . . . ?
C3 C4 C5 Rh1 63.3(5) . . . . ?
C9 C4 C5 Rh1 -122.0(9) . . . . ?
C2 C1 C5 C4 -1.1(7) . . . . ?
C6 C1 C5 C4 -176.0(7) . . . . ?
Rh1 C1 C5 C4 61.4(5) . . . . ?
C2 C1 C5 C10 173.2(8) . . . . ?
C6 C1 C5 C10 -1.7(12) . . . . ?
Rh1 C1 C5 C10 -124.4(9) . . . . ?
C2 C1 C5 Rh1 -62.4(4) . . . . ?
C6 C1 C5 Rh1 122.7(7) . . . . ?
C2 C1 C6 C11 -78.7(13) . . . . ?
C5 C1 C6 C11 95.3(11) . . . . ?
Rh1 C1 C6 C11 -170.8(8) . . . . ?
C1 C6 C11 C12 165.8(13) . . . . ?
C13 O7 C12 C11 176.0(16) . . . . ?
C6 C11 C12 O7 -67.1(16) . . . . ?
C18 C14 C15 C16 2.9(8) . . . . ?
C19 C14 C15 C16 174.3(7) . . . . ?
Rh2 C14 C15 C16 -62.7(5) . . . . ?
C18 C14 C15 C20 -173.7(7) . . . . ?
C19 C14 C15 C20 -2.3(12) . . . . ?
Rh2 C14 C15 C20 120.7(8) . . . . ?
C18 C14 C15 Rh2 65.6(5) . . . . ?
C19 C14 C15 Rh2 -123.0(7) . . . . ?
C14 C15 C16 C17 -2.7(8) . . . . ?
C20 C15 C16 C17 174.0(7) . . . . ?
Rh2 C15 C16 C17 -64.8(5) . . . . ?
C14 C15 C16 C21 -174.9(7) . . . . ?
C20 C15 C16 C21 1.8(12) . . . . ?
Rh2 C15 C16 C21 123.0(8) . . . . ?
C14 C15 C16 Rh2 62.1(5) . . . . ?
C20 C15 C16 Rh2 -121.2(7) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C21 C16 C17 C18 173.4(7) . . . . ?
Rh2 C16 C17 C18 -61.4(5) . . . . ?
C15 C16 C17 C22 -170.3(7) . . . . ?
C21 C16 C17 C22 1.6(12) . . . . ?
Rh2 C16 C17 C22 126.8(7) . . . . ?
C15 C16 C17 Rh2 62.9(5) . . . . ?
C21 C16 C17 Rh2 -125.2(8) . . . . ?
C16 C17 C18 C14 0.3(8) . . . . ?
C22 C17 C18 C14 172.0(7) . . . . ?
Rh2 C17 C18 C14 -60.2(5) . . . . ?
C16 C17 C18 C23 -174.8(8) . . . . ?
C22 C17 C18 C23 -3.1(12) . . . . ?
Rh2 C17 C18 C23 124.8(8) . . . . ?
C16 C17 C18 Rh2 60.4(5) . . . . ?
C22 C17 C18 Rh2 -127.8(7) . . . . ?
C15 C14 C18 C17 -2.0(8) . . . . ?
C19 C14 C18 C17 -173.0(7) . . . . ?
Rh2 C14 C18 C17 62.1(5) . . . . ?
C15 C14 C18 C23 173.1(8) . . . . ?
C19 C14 C18 C23 2.1(13) . . . . ?
Rh2 C14 C18 C23 -122.9(8) . . . . ?
C15 C14 C18 Rh2 -64.1(5) . . . . ?
C19 C14 C18 Rh2 124.9(8) . . . . ?
C18 C14 C19 C24 87.9(13) . . . . ?
C15 C14 C19 C24 -81.7(11) . . . . ?
Rh2 C14 C19 C24 -173.8(8) . . . . ?
C14 C19 C24 C25 -176.5(11) . . . . ?
C26 O8 C25 C24 -176.9(12) . . . . ?
C19 C24 C25 O8 -69.9(17) . . . . ?

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

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




