# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2126184'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-01-06 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                   11.9314(4)
_cell_length_b                   26.0057(10)
_cell_length_c                   10.2556(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.605(3)
_cell_angle_gamma                90.0000
_cell_volume                     3117.10(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8773
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      31.54
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.228
_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  0.834
_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            17437
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_theta_max         31.289
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8102
_reflns_number_gt                7558
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.689
_reflns_Friedel_fraction_full    0.865

#==============================================================================
# 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          0.0267
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0522
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8102
_refine_ls_number_parameters     353
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0267P)²+0.1000P] 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         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.064(17)

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 0.34550(2) 0.38705(2) 0.43033(2) 0.02543(6) Uani 1 1 d . . . . .
Rh2 Rh 0.41873(2) 0.31460(2) 0.60566(2) 0.02537(6) Uani 1 1 d . . . . .
S1 S 0.17655(7) 0.38307(4) 0.50216(9) 0.03553(18) Uani 1 1 d . . . . .
S2 S 0.24166(7) 0.31874(4) 0.65901(8) 0.03406(18) Uani 1 1 d . . . . .
O1 O 0.1520(3) 0.42904(14) 0.5716(4) 0.0585(9) Uani 1 1 d . . . . .
O2 O 0.0807(3) 0.36204(16) 0.4071(3) 0.0579(9) Uani 1 1 d . . . . .
O3 O 0.2413(3) 0.34054(14) 0.7892(3) 0.0515(8) Uani 1 1 d . . . . .
O4 O 0.1709(2) 0.27325(14) 0.6258(3) 0.0533(8) Uani 1 1 d . . . . .
O8 O 0.9090(3) 0.38951(16) 0.7896(4) 0.0664(10) Uani 1 1 d . . . . .
O7 O 0.7265(3) 0.54415(17) 0.5793(5) 0.0756(11) Uani 1 1 d . . . . .
C1 C 0.4650(3) 0.44498(14) 0.3667(3) 0.0360(7) Uani 1 1 d . . . . .
C2 C 0.3545(3) 0.46702(15) 0.3595(4) 0.0389(8) Uani 1 1 d . . . . .
C3 C 0.2756(3) 0.43861(16) 0.2615(4) 0.0395(8) Uani 1 1 d . . . . .
C4 C 0.3363(4) 0.39916(15) 0.2115(3) 0.0387(8) Uani 1 1 d . . . . .
C5 C 0.4549(3) 0.40255(15) 0.2764(3) 0.0369(7) Uani 1 1 d . . . . .
C6 C 0.5745(4) 0.46503(19) 0.4489(5) 0.0524(11) Uani 1 1 d . . . . .
H6A H 0.6283 0.4369 0.4705 0.063 Uiso 1 1 calc R U . . .
H6B H 0.5596 0.4787 0.5317 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3244(5) 0.51420(18) 0.4287(6) 0.0635(14) Uani 1 1 d . . . . .
H7A H 0.3872 0.5233 0.4991 0.076 Uiso 1 1 calc R U . . .
H7B H 0.2578 0.5075 0.4653 0.076 Uiso 1 1 calc R U . . .
H7C H 0.3087 0.5420 0.3661 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1519(4) 0.4515(2) 0.2132(6) 0.0640(14) Uani 1 1 d . . . . .
H8A H 0.1450 0.4777 0.1461 0.077 Uiso 1 1 calc R U . . .
H8B H 0.1202 0.4637 0.2863 0.077 Uiso 1 1 calc R U . . .
H8C H 0.1113 0.4213 0.1761 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2889(5) 0.3619(2) 0.1033(4) 0.0661(14) Uani 1 1 d . . . . .
H9A H 0.2887 0.3773 0.0183 0.079 Uiso 1 1 calc R U . . .
H9B H 0.2121 0.3528 0.1094 0.079 Uiso 1 1 calc R U . . .
H9C H 0.3355 0.3315 0.1129 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5497(4) 0.3716(2) 0.2427(5) 0.0581(12) Uani 1 1 d . . . . .
H10A H 0.5264 0.3363 0.2310 0.070 Uiso 1 1 calc R U . . .
H10B H 0.6156 0.3741 0.3136 0.070 Uiso 1 1 calc R U . . .
H10C H 0.5683 0.3843 0.1618 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6279(4) 0.5069(2) 0.3772(5) 0.0548(11) Uani 1 1 d . . . . .
H11A H 0.6387 0.4939 0.2919 0.066 Uiso 1 1 calc R U . . .
H11B H 0.5764 0.5361 0.3607 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7420(4) 0.5242(2) 0.4581(6) 0.0673(15) Uani 1 1 d . . . . .
H12A H 0.7943 0.4953 0.4738 0.081 Uiso 1 1 calc R U . . .
H12B H 0.7749 0.5502 0.4095 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8296(6) 0.5561(3) 0.6668(9) 0.110(3) Uani 1 1 d . . . . .
H13A H 0.8135 0.5741 0.7426 0.132 Uiso 1 1 calc R U . . .
H13B H 0.8755 0.5774 0.6219 0.132 Uiso 1 1 calc R U . . .
H13C H 0.8702 0.5249 0.6955 0.132 Uiso 1 1 calc R U . . .
C14 C 0.6104(3) 0.30373(15) 0.6590(4) 0.0350(7) Uani 1 1 d . . . . .
C15 C 0.5618(3) 0.26116(15) 0.5777(3) 0.0351(7) Uani 1 1 d . . . . .
C16 C 0.4851(3) 0.23490(15) 0.6449(4) 0.0364(7) Uani 1 1 d . . . . .
C17 C 0.4884(3) 0.26045(15) 0.7696(4) 0.0356(7) Uani 1 1 d . . . . .
C18 C 0.5651(3) 0.30269(15) 0.7783(3) 0.0350(7) Uani 1 1 d . . . . .
C19 C 0.7021(3) 0.33858(19) 0.6332(5) 0.0461(10) Uani 1 1 d . . . . .
H19A H 0.6966 0.3713 0.6770 0.055 Uiso 1 1 calc R U . . .
H19B H 0.6915 0.3449 0.5383 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5914(4) 0.2453(2) 0.4479(4) 0.0525(11) Uani 1 1 d . . . . .
H20A H 0.5223 0.2393 0.3834 0.063 Uiso 1 1 calc R U . . .
H20B H 0.6360 0.2143 0.4606 0.063 Uiso 1 1 calc R U . . .
H20C H 0.6347 0.2721 0.4168 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4225(5) 0.18611(16) 0.6032(7) 0.0577(11) Uani 1 1 d . . . . .
H21A H 0.4538 0.1590 0.6631 0.069 Uiso 1 1 calc R U . . .
H21B H 0.4304 0.1774 0.5145 0.069 Uiso 1 1 calc R U . . .
H21C H 0.3429 0.1905 0.6051 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4279(4) 0.2435(2) 0.8764(5) 0.0528(11) Uani 1 1 d . . . . .
H22A H 0.4047 0.2731 0.9203 0.063 Uiso 1 1 calc R U . . .
H22B H 0.4784 0.2227 0.9399 0.063 Uiso 1 1 calc R U . . .
H22C H 0.3616 0.2237 0.8376 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5986(4) 0.3366(2) 0.8979(4) 0.0567(12) Uani 1 1 d . . . . .
H23A H 0.6414 0.3170 0.9704 0.068 Uiso 1 1 calc R U . . .
H23B H 0.5310 0.3501 0.9228 0.068 Uiso 1 1 calc R U . . .
H23C H 0.6447 0.3645 0.8771 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8213(3) 0.31546(18) 0.6839(5) 0.0473(10) Uani 1 1 d . . . . .
H24A H 0.8248 0.3018 0.7726 0.057 Uiso 1 1 calc R U . . .
H24B H 0.8325 0.2871 0.6265 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9169(3) 0.35357(19) 0.6884(5) 0.0511(10) Uani 1 1 d . . . . .
H25A H 0.9903 0.3362 0.7081 0.061 Uiso 1 1 calc R U . . .
H25B H 0.9095 0.3709 0.6033 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0020(5) 0.4234(3) 0.8160(7) 0.0770(17) Uani 1 1 d . . . . .
H26A H 1.0720 0.4042 0.8340 0.092 Uiso 1 1 calc R U . . .
H26B H 0.9968 0.4442 0.8920 0.092 Uiso 1 1 calc R U . . .
H26C H 1.0008 0.4452 0.7402 0.092 Uiso 1 1 calc R U . . .
C27 C 0.4179(3) 0.39288(14) 0.6282(4) 0.0317(7) Uani 1 1 d . . . . .
H27A H 0.3677 0.4057 0.6844 0.038 Uiso 1 1 calc R U . . .
H27B H 0.4927 0.4090 0.6481 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3289(3) 0.30875(13) 0.4140(4) 0.0316(7) Uani 1 1 d . . . . .
H28A H 0.2514 0.2958 0.4044 0.038 Uiso 1 1 calc R U . . .
H28B H 0.3698 0.2927 0.3519 0.038 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 2.045(4) . ?
Rh1 C28 2.050(3) . ?
Rh1 C2 2.213(4) . ?
Rh1 C3 2.216(4) . ?
Rh1 C4 2.247(3) . ?
Rh1 C1 2.258(3) . ?
Rh1 C5 2.277(3) . ?
Rh1 S1 2.2835(9) . ?
Rh1 Rh2 2.6296(3) . ?
Rh2 C28 2.047(4) . ?
Rh2 C27 2.049(4) . ?
Rh2 C17 2.222(3) . ?
Rh2 C16 2.226(4) . ?
Rh2 C18 2.244(3) . ?
Rh2 C14 2.259(3) . ?
Rh2 C15 2.264(3) . ?
Rh2 S2 2.2890(8) . ?
S1 O1 1.451(4) . ?
S1 O2 1.452(3) . ?
S1 S2 2.3424(12) . ?
S2 O3 1.452(3) . ?
S2 O4 1.453(3) . ?
O8 C26 1.401(6) . ?
O8 C25 1.414(6) . ?
O7 C12 1.393(7) . ?
O7 C13 1.404(7) . ?
C1 C2 1.426(6) . ?
C1 C5 1.430(5) . ?
C1 C6 1.499(5) . ?
C2 C3 1.436(6) . ?
C2 C7 1.497(6) . ?
C3 C4 1.411(6) . ?
C3 C8 1.497(6) . ?
C4 C5 1.439(5) . ?
C4 C9 1.496(6) . ?
C5 C10 1.485(6) . ?
C6 C11 1.523(6) . ?
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 1.513(7) . ?
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(5) . ?
C14 C15 1.436(5) . ?
C14 C19 1.485(6) . ?
C15 C16 1.426(5) . ?
C15 C20 1.501(5) . ?
C16 C17 1.435(5) . ?
C16 C21 1.490(6) . ?
C17 C18 1.421(6) . ?
C17 C22 1.495(6) . ?
C18 C23 1.498(5) . ?
C19 C24 1.536(5) . ?
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 1.505(6) . ?
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 99.75(15) . . ?
C27 Rh1 C2 102.57(14) . . ?
C28 Rh1 C2 156.53(14) . . ?
C27 Rh1 C3 138.43(15) . . ?
C28 Rh1 C3 121.48(15) . . ?
C2 Rh1 C3 37.83(15) . . ?
C27 Rh1 C4 155.07(15) . . ?
C28 Rh1 C4 94.18(15) . . ?
C2 Rh1 C4 62.37(14) . . ?
C3 Rh1 C4 36.84(15) . . ?
C27 Rh1 C1 94.14(14) . . ?
C28 Rh1 C1 134.05(16) . . ?
C2 Rh1 C1 37.18(14) . . ?
C3 Rh1 C1 62.03(14) . . ?
C4 Rh1 C1 61.63(13) . . ?
C27 Rh1 C5 119.24(15) . . ?
C28 Rh1 C5 100.28(16) . . ?
C2 Rh1 C5 62.21(14) . . ?
C3 Rh1 C5 61.91(14) . . ?
C4 Rh1 C5 37.09(14) . . ?
C1 Rh1 C5 36.76(13) . . ?
C27 Rh1 S1 84.67(12) . . ?
C28 Rh1 S1 84.51(13) . . ?
C2 Rh1 S1 104.64(10) . . ?
C3 Rh1 S1 93.54(11) . . ?
C4 Rh1 S1 117.38(11) . . ?
C1 Rh1 S1 140.61(10) . . ?
C5 Rh1 S1 153.87(10) . . ?
C27 Rh1 Rh2 50.10(10) . . ?
C28 Rh1 Rh2 50.01(10) . . ?
C2 Rh1 Rh2 150.07(10) . . ?
C3 Rh1 Rh2 171.46(11) . . ?
C4 Rh1 Rh2 136.56(11) . . ?
C1 Rh1 Rh2 122.22(9) . . ?
C5 Rh1 Rh2 116.29(10) . . ?
S1 Rh1 Rh2 86.58(2) . . ?
C28 Rh2 C27 99.73(15) . . ?
C28 Rh2 C17 136.34(14) . . ?
C27 Rh2 C17 123.61(14) . . ?
C28 Rh2 C16 101.69(14) . . ?
C27 Rh2 C16 156.09(14) . . ?
C17 Rh2 C16 37.65(14) . . ?
C28 Rh2 C18 157.16(14) . . ?
C27 Rh2 C18 93.94(15) . . ?
C17 Rh2 C18 37.09(14) . . ?
C16 Rh2 C18 62.42(13) . . ?
C28 Rh2 C14 122.15(15) . . ?
C27 Rh2 C14 97.17(15) . . ?
C17 Rh2 C14 62.06(14) . . ?
C16 Rh2 C14 62.23(13) . . ?
C18 Rh2 C14 37.14(13) . . ?
C28 Rh2 C15 95.46(14) . . ?
C27 Rh2 C15 130.18(15) . . ?
C17 Rh2 C15 61.98(13) . . ?
C16 Rh2 C15 37.02(14) . . ?
C18 Rh2 C15 61.87(13) . . ?
C14 Rh2 C15 37.03(14) . . ?
C28 Rh2 S2 84.43(13) . . ?
C27 Rh2 S2 84.29(12) . . ?
C17 Rh2 S2 94.10(10) . . ?
C16 Rh2 S2 108.20(10) . . ?
C18 Rh2 S2 115.27(10) . . ?
C14 Rh2 S2 152.36(10) . . ?
C15 Rh2 S2 144.58(10) . . ?
C28 Rh2 Rh1 50.11(10) . . ?
C27 Rh2 Rh1 49.98(10) . . ?
C17 Rh2 Rh1 173.54(11) . . ?
C16 Rh2 Rh1 147.97(10) . . ?
C18 Rh2 Rh1 137.50(10) . . ?
C14 Rh2 Rh1 115.86(10) . . ?
C15 Rh2 Rh1 120.56(9) . . ?
S2 Rh2 Rh1 86.22(2) . . ?
O1 S1 O2 115.4(2) . . ?
O1 S1 Rh1 113.54(15) . . ?
O2 S1 Rh1 115.34(16) . . ?
O1 S1 S2 108.87(16) . . ?
O2 S1 S2 107.43(16) . . ?
Rh1 S1 S2 93.53(4) . . ?
O3 S2 O4 115.1(2) . . ?
O3 S2 Rh2 114.33(13) . . ?
O4 S2 Rh2 115.22(15) . . ?
O3 S2 S1 106.91(14) . . ?
O4 S2 S1 108.90(14) . . ?
Rh2 S2 S1 93.67(4) . . ?
C26 O8 C25 113.0(4) . . ?
C12 O7 C13 113.3(5) . . ?
C2 C1 C5 108.6(3) . . ?
C2 C1 C6 125.6(4) . . ?
C5 C1 C6 125.7(4) . . ?
C2 C1 Rh1 69.7(2) . . ?
C5 C1 Rh1 72.34(19) . . ?
C6 C1 Rh1 126.8(3) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C7 127.8(4) . . ?
C3 C2 C7 124.6(4) . . ?
C1 C2 Rh1 73.2(2) . . ?
C3 C2 Rh1 71.2(2) . . ?
C7 C2 Rh1 125.6(3) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 C8 125.9(4) . . ?
C2 C3 C8 125.4(4) . . ?
C4 C3 Rh1 72.8(2) . . ?
C2 C3 Rh1 71.0(2) . . ?
C8 C3 Rh1 125.8(3) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C9 126.6(4) . . ?
C5 C4 C9 124.9(4) . . ?
C3 C4 Rh1 70.4(2) . . ?
C5 C4 Rh1 72.58(19) . . ?
C9 C4 Rh1 125.8(3) . . ?
C1 C5 C4 107.1(3) . . ?
C1 C5 C10 126.9(4) . . ?
C4 C5 C10 125.6(4) . . ?
C1 C5 Rh1 70.91(19) . . ?
C4 C5 Rh1 70.33(19) . . ?
C10 C5 Rh1 129.4(3) . . ?
C1 C6 C11 112.3(4) . . ?
C1 C6 H6A 109.1 . . ?
C11 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C11 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
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 111.4(4) . . ?
C12 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O7 C12 C11 109.5(4) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
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 107.7(3) . . ?
C18 C14 C19 125.6(4) . . ?
C15 C14 C19 126.3(4) . . ?
C18 C14 Rh2 70.87(19) . . ?
C15 C14 Rh2 71.67(18) . . ?
C19 C14 Rh2 128.8(3) . . ?
C16 C15 C14 108.2(3) . . ?
C16 C15 C20 125.8(4) . . ?
C14 C15 C20 126.0(4) . . ?
C16 C15 Rh2 70.06(19) . . ?
C14 C15 Rh2 71.31(19) . . ?
C20 C15 Rh2 126.8(2) . . ?
C15 C16 C17 107.7(3) . . ?
C15 C16 C21 127.1(4) . . ?
C17 C16 C21 124.9(4) . . ?
C15 C16 Rh2 72.9(2) . . ?
C17 C16 Rh2 71.0(2) . . ?
C21 C16 Rh2 127.0(3) . . ?
C18 C17 C16 108.4(3) . . ?
C18 C17 C22 125.6(4) . . ?
C16 C17 C22 125.8(4) . . ?
C18 C17 Rh2 72.3(2) . . ?
C16 C17 Rh2 71.3(2) . . ?
C22 C17 Rh2 125.4(3) . . ?
C17 C18 C14 108.0(3) . . ?
C17 C18 C23 124.7(4) . . ?
C14 C18 C23 127.1(4) . . ?
C17 C18 Rh2 70.62(19) . . ?
C14 C18 Rh2 71.99(18) . . ?
C23 C18 Rh2 127.0(3) . . ?
C14 C19 C24 111.5(4) . . ?
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 113.4(4) . . ?
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 107.2(4) . . ?
O8 C25 H25A 110.3 . . ?
C24 C25 H25A 110.3 . . ?
O8 C25 H25B 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
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 79.92(12) . . ?
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 . . ?
Rh2 C28 Rh1 79.87(13) . . ?
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 -1.3(4) . . . . ?
C6 C1 C2 C3 175.2(4) . . . . ?
Rh1 C1 C2 C3 -63.4(3) . . . . ?
C5 C1 C2 C7 -175.4(4) . . . . ?
C6 C1 C2 C7 1.0(6) . . . . ?
Rh1 C1 C2 C7 122.4(4) . . . . ?
C5 C1 C2 Rh1 62.2(2) . . . . ?
C6 C1 C2 Rh1 -121.4(4) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C7 C2 C3 C4 175.6(4) . . . . ?
Rh1 C2 C3 C4 -63.6(3) . . . . ?
C1 C2 C3 C8 -174.4(4) . . . . ?
C7 C2 C3 C8 0.1(6) . . . . ?
Rh1 C2 C3 C8 120.9(4) . . . . ?
C1 C2 C3 Rh1 64.7(2) . . . . ?
C7 C2 C3 Rh1 -120.9(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C8 C3 C4 C5 174.9(4) . . . . ?
Rh1 C3 C4 C5 -63.0(2) . . . . ?
C2 C3 C4 C9 -177.1(4) . . . . ?
C8 C3 C4 C9 -1.6(7) . . . . ?
Rh1 C3 C4 C9 120.6(4) . . . . ?
C2 C3 C4 Rh1 62.4(3) . . . . ?
C8 C3 C4 Rh1 -122.1(4) . . . . ?
C2 C1 C5 C4 0.9(4) . . . . ?
C6 C1 C5 C4 -175.6(3) . . . . ?
Rh1 C1 C5 C4 61.4(2) . . . . ?
C2 C1 C5 C10 174.0(4) . . . . ?
C6 C1 C5 C10 -2.4(6) . . . . ?
Rh1 C1 C5 C10 -125.5(4) . . . . ?
C2 C1 C5 Rh1 -60.5(2) . . . . ?
C6 C1 C5 Rh1 123.1(4) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
C9 C4 C5 C1 176.4(4) . . . . ?
Rh1 C4 C5 C1 -61.7(2) . . . . ?
C3 C4 C5 C10 -173.4(4) . . . . ?
C9 C4 C5 C10 3.1(6) . . . . ?
Rh1 C4 C5 C10 125.0(4) . . . . ?
C3 C4 C5 Rh1 61.6(3) . . . . ?
C9 C4 C5 Rh1 -121.9(4) . . . . ?
C2 C1 C6 C11 -85.4(5) . . . . ?
C5 C1 C6 C11 90.5(5) . . . . ?
Rh1 C1 C6 C11 -175.5(3) . . . . ?
C1 C6 C11 C12 -176.4(4) . . . . ?
C13 O7 C12 C11 173.6(6) . . . . ?
C6 C11 C12 O7 -60.7(6) . . . . ?
C18 C14 C15 C16 1.4(4) . . . . ?
C19 C14 C15 C16 174.2(3) . . . . ?
Rh2 C14 C15 C16 -60.7(2) . . . . ?
C18 C14 C15 C20 -175.5(3) . . . . ?
C19 C14 C15 C20 -2.8(6) . . . . ?
Rh2 C14 C15 C20 122.4(4) . . . . ?
C18 C14 C15 Rh2 62.1(2) . . . . ?
C19 C14 C15 Rh2 -125.2(3) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C20 C15 C16 C17 175.5(3) . . . . ?
Rh2 C15 C16 C17 -62.9(2) . . . . ?
C14 C15 C16 C21 -174.7(4) . . . . ?
C20 C15 C16 C21 2.2(6) . . . . ?
Rh2 C15 C16 C21 123.8(4) . . . . ?
C14 C15 C16 Rh2 61.5(2) . . . . ?
C20 C15 C16 Rh2 -121.6(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C21 C16 C17 C18 174.4(4) . . . . ?
Rh2 C16 C17 C18 -63.2(2) . . . . ?
C15 C16 C17 C22 -175.1(3) . . . . ?
C21 C16 C17 C22 -1.7(6) . . . . ?
Rh2 C16 C17 C22 120.7(4) . . . . ?
C15 C16 C17 Rh2 64.2(2) . . . . ?
C21 C16 C17 Rh2 -122.4(4) . . . . ?
C16 C17 C18 C14 -0.1(4) . . . . ?
C22 C17 C18 C14 176.0(3) . . . . ?
Rh2 C17 C18 C14 -62.7(2) . . . . ?
C16 C17 C18 C23 -175.3(3) . . . . ?
C22 C17 C18 C23 0.8(6) . . . . ?
Rh2 C17 C18 C23 122.1(4) . . . . ?
C16 C17 C18 Rh2 62.6(2) . . . . ?
C22 C17 C18 Rh2 -121.3(4) . . . . ?
C15 C14 C18 C17 -0.8(4) . . . . ?
C19 C14 C18 C17 -173.6(3) . . . . ?
Rh2 C14 C18 C17 61.8(2) . . . . ?
C15 C14 C18 C23 174.2(4) . . . . ?
C19 C14 C18 C23 1.4(6) . . . . ?
Rh2 C14 C18 C23 -123.2(4) . . . . ?
C15 C14 C18 Rh2 -62.6(2) . . . . ?
C19 C14 C18 Rh2 124.6(4) . . . . ?
C18 C14 C19 C24 87.9(5) . . . . ?
C15 C14 C19 C24 -83.6(5) . . . . ?
Rh2 C14 C19 C24 -178.8(3) . . . . ?
C14 C19 C24 C25 -167.0(4) . . . . ?
C26 O8 C25 C24 172.3(5) . . . . ?
C19 C24 C25 O8 68.5(5) . . . . ?

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

#==============================================================================
# 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 2126189'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-01-06 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                   11.9641(5)
_cell_length_b                   26.0973(10)
_cell_length_c                   10.2505(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.699(4)
_cell_angle_gamma                90.0000
_cell_volume                     3134.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8726
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      31.40
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.222
_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  0.804
_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            19415
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_theta_max         31.192
_diffrn_reflns_theta_min         2.560
_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 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8121
_reflns_number_gt                7453
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_max     0.689
_reflns_Friedel_fraction_full    0.851

#==============================================================================
# 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          0.0323
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0648
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8121
_refine_ls_number_parameters     362
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0410P)²] 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         0.82
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(17)

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 0.34669(2) 0.38664(2) 0.43242(2) 0.03120(7) Uani 1 1 d . . . . .
Rh2 Rh 0.41974(2) 0.31431(2) 0.60818(2) 0.03098(7) Uani 1 1 d . . . . .
S1 S 0.17643(10) 0.38415(5) 0.49999(14) 0.0511(3) Uani 1 1 d . . . . .
S2 S 0.24392(9) 0.31646(5) 0.66321(12) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.1546(4) 0.42945(17) 0.5716(5) 0.0698(11) Uani 1 1 d . . . . .
O2 O 0.0828(4) 0.3623(2) 0.4094(5) 0.0641(13) Uani 0.79 1 d . . P . .
O3 O 0.2427(3) 0.33911(19) 0.7907(4) 0.0652(11) Uani 1 1 d . . . . .
O4 O 0.1768(4) 0.2710(2) 0.6317(5) 0.0811(14) Uani 1 1 d . . . . .
O6 O 0.1440(12) 0.3349(6) 0.5530(17) 0.047(3) Uani 0.21 1 d . . P . .
O7 O 0.7271(4) 0.54383(19) 0.5794(6) 0.0802(13) Uani 1 1 d . . . . .
O8 O 0.9093(3) 0.38977(19) 0.7898(5) 0.0761(13) Uani 1 1 d . . . . .
C1 C 0.4673(4) 0.44425(17) 0.3692(4) 0.0434(9) Uani 1 1 d . . . . .
C2 C 0.3569(4) 0.46645(17) 0.3619(5) 0.0467(10) Uani 1 1 d . . . . .
C3 C 0.2774(4) 0.43838(19) 0.2625(5) 0.0492(10) Uani 1 1 d . . . . .
C4 C 0.3383(5) 0.39892(18) 0.2131(4) 0.0478(10) Uani 1 1 d . . . . .
C5 C 0.4566(4) 0.40209(17) 0.2777(4) 0.0442(9) Uani 1 1 d . . . . .
C6 C 0.5761(5) 0.4642(2) 0.4508(6) 0.0607(14) Uani 1 1 d . . . . .
H6A H 0.6298 0.4362 0.4730 0.073 Uiso 1 1 calc R U . . .
H6B H 0.5614 0.4782 0.5334 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3275(8) 0.5139(2) 0.4307(8) 0.078(2) Uani 1 1 d . . . . .
H7A H 0.2573 0.5085 0.4606 0.093 Uiso 1 1 calc R U . . .
H7B H 0.3188 0.5422 0.3698 0.093 Uiso 1 1 calc R U . . .
H7C H 0.3875 0.5212 0.5059 0.093 Uiso 1 1 calc R U . . .
C8 C 0.1553(5) 0.4510(3) 0.2132(7) 0.0740(17) Uani 1 1 d . . . . .
H8A H 0.1490 0.4789 0.1512 0.089 Uiso 1 1 calc R U . . .
H8B H 0.1214 0.4606 0.2869 0.089 Uiso 1 1 calc R U . . .
H8C H 0.1163 0.4216 0.1696 0.089 Uiso 1 1 calc R U . . .
C9 C 0.2903(7) 0.3625(3) 0.1050(5) 0.0735(17) Uani 1 1 d . . . . .
H9A H 0.2118 0.3558 0.1070 0.088 Uiso 1 1 calc R U . . .
H9B H 0.3326 0.3311 0.1176 0.088 Uiso 1 1 calc R U . . .
H9C H 0.2954 0.3772 0.0205 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5513(5) 0.3710(3) 0.2442(6) 0.0655(14) Uani 1 1 d . . . . .
H10A H 0.5263 0.3362 0.2269 0.079 Uiso 1 1 calc R U . . .
H10B H 0.6155 0.3717 0.3176 0.079 Uiso 1 1 calc R U . . .
H10C H 0.5733 0.3850 0.1665 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6286(5) 0.5053(2) 0.3787(6) 0.0634(14) Uani 1 1 d . . . . .
H11A H 0.5769 0.5342 0.3613 0.076 Uiso 1 1 calc R U . . .
H11B H 0.6392 0.4920 0.2937 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7422(5) 0.5231(3) 0.4583(8) 0.0757(18) Uani 1 1 d . . . . .
H12A H 0.7949 0.4945 0.4749 0.091 Uiso 1 1 calc R U . . .
H12B H 0.7743 0.5489 0.4083 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8317(7) 0.5575(4) 0.6636(12) 0.119(3) Uani 1 1 d . . . . .
H13A H 0.8759 0.5272 0.6901 0.143 Uiso 1 1 calc R U . . .
H13B H 0.8169 0.5747 0.7412 0.143 Uiso 1 1 calc R U . . .
H13C H 0.8733 0.5800 0.6166 0.143 Uiso 1 1 calc R U . . .
C14 C 0.6112(3) 0.30375(17) 0.6596(4) 0.0414(9) Uani 1 1 d . . . . .
C15 C 0.5629(3) 0.26110(17) 0.5792(4) 0.0400(8) Uani 1 1 d . . . . .
C16 C 0.4872(4) 0.23527(17) 0.6481(4) 0.0427(9) Uani 1 1 d . . . . .
C17 C 0.4912(4) 0.26105(18) 0.7731(4) 0.0419(9) Uani 1 1 d . . . . .
C18 C 0.5667(4) 0.30294(18) 0.7802(4) 0.0411(8) Uani 1 1 d . . . . .
C19 C 0.7018(4) 0.3392(2) 0.6338(6) 0.0528(12) Uani 1 1 d . . . . .
H19A H 0.6963 0.3716 0.6784 0.063 Uiso 1 1 calc R U . . .
H19B H 0.6912 0.3458 0.5389 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5924(5) 0.2450(2) 0.4501(5) 0.0597(14) Uani 1 1 d . . . . .
H20A H 0.6550 0.2213 0.4673 0.072 Uiso 1 1 calc R U . . .
H20B H 0.6136 0.2746 0.4050 0.072 Uiso 1 1 calc R U . . .
H20C H 0.5274 0.2288 0.3953 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4275(6) 0.18595(19) 0.6081(8) 0.0634(13) Uani 1 1 d . . . . .
H21A H 0.4211 0.1808 0.5141 0.076 Uiso 1 1 calc R U . . .
H21B H 0.3526 0.1870 0.6284 0.076 Uiso 1 1 calc R U . . .
H21C H 0.4702 0.1583 0.6559 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4330(5) 0.2441(2) 0.8820(6) 0.0599(13) Uani 1 1 d . . . . .
H22A H 0.4019 0.2734 0.9187 0.072 Uiso 1 1 calc R U . . .
H22B H 0.4872 0.2273 0.9506 0.072 Uiso 1 1 calc R U . . .
H22C H 0.3726 0.2207 0.8464 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6011(5) 0.3375(2) 0.8982(5) 0.0631(14) Uani 1 1 d . . . . .
H23A H 0.5340 0.3511 0.9235 0.076 Uiso 1 1 calc R U . . .
H23B H 0.6467 0.3651 0.8756 0.076 Uiso 1 1 calc R U . . .
H23C H 0.6446 0.3183 0.9712 0.076 Uiso 1 1 calc R U . . .
C24 C 0.8214(4) 0.3154(2) 0.6852(6) 0.0552(12) Uani 1 1 d . . . . .
H24A H 0.8246 0.3016 0.7738 0.066 Uiso 1 1 calc R U . . .
H24B H 0.8322 0.2871 0.6274 0.066 Uiso 1 1 calc R U . . .
C25 C 0.9168(4) 0.3531(2) 0.6901(6) 0.0591(13) Uani 1 1 d . . . . .
H25A H 0.9898 0.3356 0.7111 0.071 Uiso 1 1 calc R U . . .
H25B H 0.9103 0.3698 0.6044 0.071 Uiso 1 1 calc R U . . .
C26 C 1.0041(6) 0.4232(3) 0.8132(9) 0.088(2) Uani 1 1 d . . . . .
H26A H 1.0727 0.4037 0.8425 0.106 Uiso 1 1 calc R U . . .
H26B H 0.9957 0.4476 0.8806 0.106 Uiso 1 1 calc R U . . .
H26C H 1.0084 0.4409 0.7323 0.106 Uiso 1 1 calc R U . . .
C27 C 0.4166(4) 0.39233(16) 0.6312(5) 0.0394(9) Uani 1 1 d . . . . .
H27A H 0.3655 0.4047 0.6864 0.047 Uiso 1 1 calc R U . . .
H27B H 0.4909 0.4087 0.6524 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3300(4) 0.30866(15) 0.4160(5) 0.0378(9) Uani 1 1 d . . . . .
H28A H 0.3706 0.2927 0.3539 0.045 Uiso 1 1 calc R U . . .
H28B H 0.2526 0.2958 0.4063 0.045 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 2.045(5) . ?
Rh1 C28 2.048(4) . ?
Rh1 C2 2.216(4) . ?
Rh1 C3 2.227(5) . ?
Rh1 C4 2.253(4) . ?
Rh1 C1 2.267(4) . ?
Rh1 S1 2.2816(11) . ?
Rh1 C5 2.292(4) . ?
Rh1 Rh2 2.6332(4) . ?
Rh2 C28 2.049(4) . ?
Rh2 C27 2.051(4) . ?
Rh2 C17 2.222(4) . ?
Rh2 C16 2.223(4) . ?
Rh2 C18 2.244(4) . ?
Rh2 C14 2.261(4) . ?
Rh2 C15 2.271(4) . ?
Rh2 S2 2.2864(11) . ?
S1 O2 1.421(5) . ?
S1 O1 1.443(4) . ?
S1 O6 1.477(16) . ?
S1 S2 2.4542(18) . ?
S2 O4 1.432(5) . ?
S2 O3 1.437(4) . ?
S2 O6 1.546(16) . ?
O2 O6 1.666(17) . ?
O7 C12 1.399(9) . ?
O7 C13 1.415(9) . ?
O8 C26 1.412(8) . ?
O8 C25 1.417(7) . ?
C1 C2 1.431(7) . ?
C1 C5 1.435(6) . ?
C1 C6 1.491(7) . ?
C2 C3 1.445(7) . ?
C2 C7 1.501(7) . ?
C3 C4 1.414(8) . ?
C3 C8 1.483(8) . ?
C4 C5 1.437(7) . ?
C4 C9 1.484(7) . ?
C5 C10 1.490(7) . ?
C6 C11 1.509(7) . ?
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 1.510(8) . ?
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 1.435(6) . ?
C14 C18 1.442(6) . ?
C14 C19 1.490(7) . ?
C15 C16 1.426(6) . ?
C15 C20 1.497(6) . ?
C16 C17 1.439(7) . ?
C16 C21 1.489(7) . ?
C17 C18 1.411(7) . ?
C17 C22 1.497(7) . ?
C18 C23 1.497(7) . ?
C19 C24 1.551(6) . ?
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 1.500(7) . ?
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 99.63(18) . . ?
C27 Rh1 C2 102.60(17) . . ?
C28 Rh1 C2 156.62(17) . . ?
C27 Rh1 C3 138.37(18) . . ?
C28 Rh1 C3 121.57(18) . . ?
C2 Rh1 C3 37.95(19) . . ?
C27 Rh1 C4 155.54(18) . . ?
C28 Rh1 C4 94.34(18) . . ?
C2 Rh1 C4 62.30(17) . . ?
C3 Rh1 C4 36.79(19) . . ?
C27 Rh1 C1 94.64(17) . . ?
C28 Rh1 C1 133.83(19) . . ?
C2 Rh1 C1 37.19(18) . . ?
C3 Rh1 C1 62.11(18) . . ?
C4 Rh1 C1 61.49(17) . . ?
C27 Rh1 S1 84.83(15) . . ?
C28 Rh1 S1 85.30(15) . . ?
C2 Rh1 S1 103.73(13) . . ?
C3 Rh1 S1 92.34(14) . . ?
C4 Rh1 S1 116.44(14) . . ?
C1 Rh1 S1 139.88(12) . . ?
C27 Rh1 C5 120.03(19) . . ?
C28 Rh1 C5 100.27(19) . . ?
C2 Rh1 C5 62.09(17) . . ?
C3 Rh1 C5 61.77(18) . . ?
C4 Rh1 C5 36.87(18) . . ?
C1 Rh1 C5 36.68(15) . . ?
S1 Rh1 C5 152.61(13) . . ?
C27 Rh1 Rh2 50.09(12) . . ?
C28 Rh1 Rh2 50.01(12) . . ?
C2 Rh1 Rh2 149.80(13) . . ?
C3 Rh1 Rh2 171.53(14) . . ?
C4 Rh1 Rh2 136.56(13) . . ?
C1 Rh1 Rh2 121.91(12) . . ?
S1 Rh1 Rh2 87.98(3) . . ?
C5 Rh1 Rh2 116.24(12) . . ?
C28 Rh2 C27 99.43(18) . . ?
C28 Rh2 C17 137.10(17) . . ?
C27 Rh2 C17 123.15(18) . . ?
C28 Rh2 C16 102.14(16) . . ?
C27 Rh2 C16 156.14(17) . . ?
C17 Rh2 C16 37.79(17) . . ?
C28 Rh2 C18 157.05(17) . . ?
C27 Rh2 C18 94.04(18) . . ?
C17 Rh2 C18 36.83(17) . . ?
C16 Rh2 C18 62.28(16) . . ?
C28 Rh2 C14 121.63(19) . . ?
C27 Rh2 C14 97.78(18) . . ?
C17 Rh2 C14 62.00(17) . . ?
C16 Rh2 C14 62.02(16) . . ?
C18 Rh2 C14 37.33(16) . . ?
C28 Rh2 C15 95.31(17) . . ?
C27 Rh2 C15 130.83(19) . . ?
C17 Rh2 C15 62.14(16) . . ?
C16 Rh2 C15 36.97(16) . . ?
C18 Rh2 C15 61.97(15) . . ?
C14 Rh2 C15 36.92(16) . . ?
C28 Rh2 S2 84.82(15) . . ?
C27 Rh2 S2 84.73(15) . . ?
C17 Rh2 S2 93.39(13) . . ?
C16 Rh2 S2 107.18(12) . . ?
C18 Rh2 S2 115.03(12) . . ?
C14 Rh2 S2 152.22(12) . . ?
C15 Rh2 S2 143.45(12) . . ?
C28 Rh2 Rh1 50.00(11) . . ?
C27 Rh2 Rh1 49.89(13) . . ?
C17 Rh2 Rh1 172.89(13) . . ?
C16 Rh2 Rh1 148.11(12) . . ?
C18 Rh2 Rh1 136.98(12) . . ?
C14 Rh2 Rh1 115.28(12) . . ?
C15 Rh2 Rh1 120.22(11) . . ?
S2 Rh2 Rh1 87.53(3) . . ?
O2 S1 O1 117.4(3) . . ?
O2 S1 O6 70.1(7) . . ?
O1 S1 O6 115.9(7) . . ?
O2 S1 Rh1 116.6(3) . . ?
O1 S1 Rh1 113.3(2) . . ?
O6 S1 Rh1 117.0(6) . . ?
O2 S1 S2 105.3(2) . . ?
O1 S1 S2 108.2(2) . . ?
O6 S1 S2 36.7(6) . . ?
Rh1 S1 S2 92.12(5) . . ?
O4 S2 O3 115.9(3) . . ?
O4 S2 O6 77.2(6) . . ?
O3 S2 O6 112.8(7) . . ?
O4 S2 Rh2 115.2(2) . . ?
O3 S2 Rh2 114.46(18) . . ?
O6 S2 Rh2 116.2(6) . . ?
O4 S2 S1 110.5(2) . . ?
O3 S2 S1 105.2(2) . . ?
O6 S2 S1 34.8(6) . . ?
Rh2 S2 S1 92.37(5) . . ?
S1 O2 O6 56.5(5) . . ?
S1 O6 S2 108.5(9) . . ?
S1 O6 O2 53.4(6) . . ?
S2 O6 O2 156.3(10) . . ?
C12 O7 C13 112.4(6) . . ?
C26 O8 C25 111.9(5) . . ?
C2 C1 C5 108.5(4) . . ?
C2 C1 C6 125.4(5) . . ?
C5 C1 C6 126.0(5) . . ?
C2 C1 Rh1 69.5(2) . . ?
C5 C1 Rh1 72.6(2) . . ?
C6 C1 Rh1 127.3(3) . . ?
C1 C2 C3 107.5(4) . . ?
C1 C2 C7 127.7(5) . . ?
C3 C2 C7 124.5(5) . . ?
C1 C2 Rh1 73.4(3) . . ?
C3 C2 Rh1 71.4(3) . . ?
C7 C2 Rh1 126.0(4) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 C8 125.7(5) . . ?
C2 C3 C8 126.2(5) . . ?
C4 C3 Rh1 72.6(3) . . ?
C2 C3 Rh1 70.6(3) . . ?
C8 C3 Rh1 125.9(4) . . ?
C3 C4 C5 108.9(4) . . ?
C3 C4 C9 125.7(5) . . ?
C5 C4 C9 125.2(5) . . ?
C3 C4 Rh1 70.6(3) . . ?
C5 C4 Rh1 73.0(2) . . ?
C9 C4 Rh1 125.9(4) . . ?
C1 C5 C4 107.1(4) . . ?
C1 C5 C10 126.7(5) . . ?
C4 C5 C10 125.9(5) . . ?
C1 C5 Rh1 70.7(2) . . ?
C4 C5 Rh1 70.1(2) . . ?
C10 C5 Rh1 129.3(4) . . ?
C1 C6 C11 112.1(5) . . ?
C1 C6 H6A 109.2 . . ?
C11 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C11 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
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 . . ?
C6 C11 C12 112.0(5) . . ?
C6 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C6 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O7 C12 C11 109.5(5) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
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 107.8(4) . . ?
C15 C14 C19 127.0(4) . . ?
C18 C14 C19 124.8(4) . . ?
C15 C14 Rh2 71.9(2) . . ?
C18 C14 Rh2 70.7(2) . . ?
C19 C14 Rh2 128.5(3) . . ?
C16 C15 C14 107.7(4) . . ?
C16 C15 C20 126.4(4) . . ?
C14 C15 C20 125.8(4) . . ?
C16 C15 Rh2 69.7(2) . . ?
C14 C15 Rh2 71.2(2) . . ?
C20 C15 Rh2 127.3(3) . . ?
C15 C16 C17 108.1(4) . . ?
C15 C16 C21 126.1(5) . . ?
C17 C16 C21 125.2(5) . . ?
C15 C16 Rh2 73.3(2) . . ?
C17 C16 Rh2 71.1(2) . . ?
C21 C16 Rh2 128.0(3) . . ?
C18 C17 C16 108.3(4) . . ?
C18 C17 C22 125.5(5) . . ?
C16 C17 C22 126.1(5) . . ?
C18 C17 Rh2 72.4(2) . . ?
C16 C17 Rh2 71.1(2) . . ?
C22 C17 Rh2 125.9(3) . . ?
C17 C18 C14 108.1(4) . . ?
C17 C18 C23 125.2(4) . . ?
C14 C18 C23 126.5(5) . . ?
C17 C18 Rh2 70.7(2) . . ?
C14 C18 Rh2 72.0(2) . . ?
C23 C18 Rh2 126.8(3) . . ?
C14 C19 C24 110.1(4) . . ?
C14 C19 H19A 109.6 . . ?
C24 C19 H19A 109.6 . . ?
C14 C19 H19B 109.6 . . ?
C24 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
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 113.0(4) . . ?
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 108.0(4) . . ?
O8 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
O8 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
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 80.02(16) . . ?
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 79.99(15) . . ?
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 -109.7(7) . . . . ?
Rh1 S1 O2 O6 111.0(7) . . . . ?
S2 S1 O2 O6 10.7(7) . . . . ?
O2 S1 O6 S2 162.6(11) . . . . ?
O1 S1 O6 S2 -85.8(9) . . . . ?
Rh1 S1 O6 S2 52.1(11) . . . . ?
O1 S1 O6 O2 111.6(5) . . . . ?
Rh1 S1 O6 O2 -110.5(4) . . . . ?
S2 S1 O6 O2 -162.6(11) . . . . ?
O4 S2 O6 S1 -163.2(10) . . . . ?
O3 S2 O6 S1 83.8(9) . . . . ?
Rh2 S2 O6 S1 -51.2(11) . . . . ?
O4 S2 O6 O2 -127(3) . . . . ?
O3 S2 O6 O2 120(3) . . . . ?
Rh2 S2 O6 O2 -14(3) . . . . ?
S1 S2 O6 O2 37(2) . . . . ?
S1 O2 O6 S2 -45(3) . . . . ?
C5 C1 C2 C3 -1.3(5) . . . . ?
C6 C1 C2 C3 174.5(4) . . . . ?
Rh1 C1 C2 C3 -63.7(3) . . . . ?
C5 C1 C2 C7 -174.5(5) . . . . ?
C6 C1 C2 C7 1.2(8) . . . . ?
Rh1 C1 C2 C7 123.0(5) . . . . ?
C5 C1 C2 Rh1 62.5(3) . . . . ?
C6 C1 C2 Rh1 -121.8(4) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C7 C2 C3 C4 175.1(5) . . . . ?
Rh1 C2 C3 C4 -63.4(3) . . . . ?
C1 C2 C3 C8 -174.2(5) . . . . ?
C7 C2 C3 C8 -0.6(8) . . . . ?
Rh1 C2 C3 C8 120.8(5) . . . . ?
C1 C2 C3 Rh1 65.0(3) . . . . ?
C7 C2 C3 Rh1 -121.5(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C8 C3 C4 C5 174.5(5) . . . . ?
Rh1 C3 C4 C5 -63.4(3) . . . . ?
C2 C3 C4 C9 -177.0(5) . . . . ?
C8 C3 C4 C9 -1.2(8) . . . . ?
Rh1 C3 C4 C9 120.8(5) . . . . ?
C2 C3 C4 Rh1 62.2(3) . . . . ?
C8 C3 C4 Rh1 -122.1(5) . . . . ?
C2 C1 C5 C4 0.5(5) . . . . ?
C6 C1 C5 C4 -175.2(4) . . . . ?
Rh1 C1 C5 C4 61.0(3) . . . . ?
C2 C1 C5 C10 174.3(5) . . . . ?
C6 C1 C5 C10 -1.4(8) . . . . ?
Rh1 C1 C5 C10 -125.2(5) . . . . ?
C2 C1 C5 Rh1 -60.5(3) . . . . ?
C6 C1 C5 Rh1 123.8(5) . . . . ?
C3 C4 C5 C1 0.5(5) . . . . ?
C9 C4 C5 C1 176.2(5) . . . . ?
Rh1 C4 C5 C1 -61.4(3) . . . . ?
C3 C4 C5 C10 -173.4(5) . . . . ?
C9 C4 C5 C10 2.4(8) . . . . ?
Rh1 C4 C5 C10 124.7(5) . . . . ?
C3 C4 C5 Rh1 61.9(3) . . . . ?
C9 C4 C5 Rh1 -122.4(5) . . . . ?
C2 C1 C6 C11 -85.5(7) . . . . ?
C5 C1 C6 C11 89.5(7) . . . . ?
Rh1 C1 C6 C11 -175.5(4) . . . . ?
C1 C6 C11 C12 -176.6(5) . . . . ?
C13 O7 C12 C11 175.2(7) . . . . ?
C6 C11 C12 O7 -60.7(7) . . . . ?
C18 C14 C15 C16 1.6(4) . . . . ?
C19 C14 C15 C16 174.6(4) . . . . ?
Rh2 C14 C15 C16 -60.4(3) . . . . ?
C18 C14 C15 C20 -175.1(4) . . . . ?
C19 C14 C15 C20 -2.1(7) . . . . ?
Rh2 C14 C15 C20 122.9(4) . . . . ?
C18 C14 C15 Rh2 62.0(3) . . . . ?
C19 C14 C15 Rh2 -125.0(4) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C20 C15 C16 C17 175.0(4) . . . . ?
Rh2 C15 C16 C17 -63.0(3) . . . . ?
C14 C15 C16 C21 -173.4(4) . . . . ?
C20 C15 C16 C21 3.2(7) . . . . ?
Rh2 C15 C16 C21 125.2(5) . . . . ?
C14 C15 C16 Rh2 61.3(3) . . . . ?
C20 C15 C16 Rh2 -122.0(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C21 C16 C17 C18 173.0(4) . . . . ?
Rh2 C16 C17 C18 -63.3(3) . . . . ?
C15 C16 C17 C22 -174.3(4) . . . . ?
C21 C16 C17 C22 -2.4(7) . . . . ?
Rh2 C16 C17 C22 121.2(5) . . . . ?
C15 C16 C17 Rh2 64.5(3) . . . . ?
C21 C16 C17 Rh2 -123.6(5) . . . . ?
C16 C17 C18 C14 -0.2(5) . . . . ?
C22 C17 C18 C14 175.3(4) . . . . ?
Rh2 C17 C18 C14 -62.7(3) . . . . ?
C16 C17 C18 C23 -175.5(4) . . . . ?
C22 C17 C18 C23 -0.1(7) . . . . ?
Rh2 C17 C18 C23 122.0(5) . . . . ?
C16 C17 C18 Rh2 62.5(3) . . . . ?
C22 C17 C18 Rh2 -122.0(5) . . . . ?
C15 C14 C18 C17 -0.9(5) . . . . ?
C19 C14 C18 C17 -174.1(4) . . . . ?
Rh2 C14 C18 C17 61.9(3) . . . . ?
C15 C14 C18 C23 174.4(4) . . . . ?
C19 C14 C18 C23 1.2(7) . . . . ?
Rh2 C14 C18 C23 -122.8(5) . . . . ?
C15 C14 C18 Rh2 -62.7(3) . . . . ?
C19 C14 C18 Rh2 124.0(4) . . . . ?
C15 C14 C19 C24 -83.3(6) . . . . ?
C18 C14 C19 C24 88.7(6) . . . . ?
Rh2 C14 C19 C24 -179.2(4) . . . . ?
C14 C19 C24 C25 -167.4(5) . . . . ?
C26 O8 C25 C24 172.6(6) . . . . ?
C19 C24 C25 O8 67.4(6) . . . . ?

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

#==============================================================================
# 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 2126190'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-01-06 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                   11.9564(4)
_cell_length_b                   26.0615(10)
_cell_length_c                   10.2663(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.520(4)
_cell_angle_gamma                90.0000
_cell_volume                     3134.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8967
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      31.34
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.221
_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  0.804
_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            18879
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_theta_max         31.182
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8028
_reflns_number_gt                7377
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.665
_reflns_Friedel_fraction_full    0.831

#==============================================================================
# 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          0.0330
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0685
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8028
_refine_ls_number_parameters     353
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0479P)²+0.1000P] 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         1.34
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2919 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(17)

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 0.34546(2) 0.38698(2) -0.06910(2) 0.03073(7) Uani 1 1 d . . . . .
Rh2 Rh 0.41925(2) 0.31457(2) 0.10627(2) 0.03063(7) Uani 1 1 d . . . . .
S1 S 0.17731(9) 0.38280(4) 0.00415(12) 0.0428(2) Uani 1 1 d . . . . .
S2 S 0.24225(9) 0.31882(5) 0.16004(11) 0.0407(2) Uani 1 1 d . . . . .
O1 O 0.1527(4) 0.42853(18) 0.0732(5) 0.0650(11) Uani 1 1 d . . . . .
O2 O 0.0818(3) 0.3619(2) -0.0904(5) 0.0662(11) Uani 1 1 d . . . . .
O3 O 0.2417(3) 0.34053(18) 0.2895(4) 0.0589(10) Uani 1 1 d . . . . .
O4 O 0.1720(3) 0.27350(17) 0.1277(5) 0.0612(10) Uani 1 1 d . . . . .
O8 O 0.9082(4) 0.3891(2) 0.2881(6) 0.0772(14) Uani 1 1 d . . . . .
O7 O 0.7246(4) 0.5440(2) 0.0741(7) 0.0854(15) Uani 1 1 d . . . . .
C1 C 0.4645(4) 0.44473(18) -0.1337(4) 0.0435(9) Uani 1 1 d . . . . .
C2 C 0.3544(4) 0.46691(18) -0.1397(5) 0.0464(10) Uani 1 1 d . . . . .
C3 C 0.2739(5) 0.4389(2) -0.2376(6) 0.0494(11) Uani 1 1 d . . . . .
C4 C 0.3349(5) 0.39906(19) -0.2884(4) 0.0470(10) Uani 1 1 d . . . . .
C5 C 0.4530(4) 0.40249(19) -0.2248(5) 0.0446(9) Uani 1 1 d . . . . .
C6 C 0.5735(5) 0.4647(2) -0.0528(6) 0.0601(14) Uani 1 1 d . . . . .
H6A H 0.6271 0.4366 -0.0303 0.072 Uiso 1 1 calc R U . . .
H6B H 0.5589 0.4790 0.0295 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3249(8) 0.5139(2) -0.0693(8) 0.0742(19) Uani 1 1 d . . . . .
H7A H 0.2581 0.5073 -0.0334 0.089 Uiso 1 1 calc R U . . .
H7B H 0.3103 0.5419 -0.1309 0.089 Uiso 1 1 calc R U . . .
H7C H 0.3875 0.5224 0.0016 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1519(5) 0.4512(3) -0.2851(8) 0.075(2) Uani 1 1 d . . . . .
H8A H 0.1447 0.4782 -0.3500 0.090 Uiso 1 1 calc R U . . .
H8B H 0.1194 0.4623 -0.2114 0.090 Uiso 1 1 calc R U . . .
H8C H 0.1122 0.4213 -0.3246 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2857(7) 0.3621(3) -0.3942(5) 0.0735(18) Uani 1 1 d . . . . .
H9A H 0.2809 0.3779 -0.4796 0.088 Uiso 1 1 calc R U . . .
H9B H 0.2107 0.3523 -0.3835 0.088 Uiso 1 1 calc R U . . .
H9C H 0.3335 0.3323 -0.3880 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5474(6) 0.3714(3) -0.2589(6) 0.0647(15) Uani 1 1 d . . . . .
H10A H 0.5223 0.3366 -0.2758 0.078 Uiso 1 1 calc R U . . .
H10B H 0.6117 0.3721 -0.1861 0.078 Uiso 1 1 calc R U . . .
H10C H 0.5691 0.3853 -0.3368 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6258(5) 0.5056(3) -0.1268(7) 0.0647(15) Uani 1 1 d . . . . .
H11A H 0.5740 0.5345 -0.1449 0.078 Uiso 1 1 calc R U . . .
H11B H 0.6364 0.4919 -0.2113 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7401(5) 0.5238(3) -0.0472(9) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.7932 0.4952 -0.0314 0.092 Uiso 1 1 calc R U . . .
H12B H 0.7718 0.5498 -0.0968 0.092 Uiso 1 1 calc R U . . .
C13 C 0.8290(8) 0.5571(5) 0.1596(14) 0.127(4) Uani 1 1 d . . . . .
H13A H 0.8736 0.5266 0.1832 0.153 Uiso 1 1 calc R U . . .
H13B H 0.8136 0.5729 0.2386 0.153 Uiso 1 1 calc R U . . .
H13C H 0.8705 0.5806 0.1150 0.153 Uiso 1 1 calc R U . . .
C14 C 0.6101(3) 0.30313(18) 0.1586(5) 0.0404(9) Uani 1 1 d . . . . .
C15 C 0.5616(4) 0.26092(19) 0.0778(4) 0.0418(9) Uani 1 1 d . . . . .
C16 C 0.4851(4) 0.23503(18) 0.1455(5) 0.0420(9) Uani 1 1 d . . . . .
C17 C 0.4887(4) 0.26086(19) 0.2697(5) 0.0417(9) Uani 1 1 d . . . . .
C18 C 0.5654(4) 0.30263(19) 0.2774(5) 0.0426(9) Uani 1 1 d . . . . .
C19 C 0.7010(4) 0.3388(2) 0.1326(6) 0.0516(12) Uani 1 1 d . . . . .
H19A H 0.6958 0.3711 0.1778 0.062 Uiso 1 1 calc R U . . .
H19B H 0.6901 0.3456 0.0380 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5903(5) 0.2450(3) -0.0522(6) 0.0601(14) Uani 1 1 d . . . . .
H20A H 0.5851 0.2742 -0.1101 0.072 Uiso 1 1 calc R U . . .
H20B H 0.5376 0.2191 -0.0927 0.072 Uiso 1 1 calc R U . . .
H20C H 0.6665 0.2315 -0.0368 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4233(7) 0.1860(2) 0.1060(9) 0.0667(15) Uani 1 1 d . . . . .
H21A H 0.4281 0.1777 0.0162 0.080 Uiso 1 1 calc R U . . .
H21B H 0.3447 0.1897 0.1123 0.080 Uiso 1 1 calc R U . . .
H21C H 0.4575 0.1590 0.1642 0.080 Uiso 1 1 calc R U . . .
C22 C 0.4291(5) 0.2439(3) 0.3790(6) 0.0604(15) Uani 1 1 d . . . . .
H22A H 0.3977 0.2733 0.4153 0.073 Uiso 1 1 calc R U . . .
H22B H 0.4828 0.2272 0.4479 0.073 Uiso 1 1 calc R U . . .
H22C H 0.3687 0.2205 0.3434 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5996(6) 0.3364(3) 0.3969(6) 0.0648(15) Uani 1 1 d . . . . .
H23A H 0.5325 0.3488 0.4246 0.078 Uiso 1 1 calc R U . . .
H23B H 0.6432 0.3649 0.3748 0.078 Uiso 1 1 calc R U . . .
H23C H 0.6451 0.3170 0.4678 0.078 Uiso 1 1 calc R U . . .
C24 C 0.8207(4) 0.3147(2) 0.1826(6) 0.0545(12) Uani 1 1 d . . . . .
H24A H 0.8241 0.3005 0.2706 0.065 Uiso 1 1 calc R U . . .
H24B H 0.8315 0.2868 0.1239 0.065 Uiso 1 1 calc R U . . .
C25 C 0.9159(4) 0.3530(3) 0.1882(6) 0.0609(14) Uani 1 1 d . . . . .
H25A H 0.9891 0.3356 0.2083 0.073 Uiso 1 1 calc R U . . .
H25B H 0.9091 0.3701 0.1030 0.073 Uiso 1 1 calc R U . . .
C26 C 1.0022(6) 0.4223(3) 0.3131(10) 0.091(3) Uani 1 1 d . . . . .
H26A H 1.0706 0.4028 0.3432 0.109 Uiso 1 1 calc R U . . .
H26B H 0.9926 0.4466 0.3803 0.109 Uiso 1 1 calc R U . . .
H26C H 1.0077 0.4402 0.2330 0.109 Uiso 1 1 calc R U . . .
C27 C 0.4181(4) 0.39272(16) 0.1278(5) 0.0372(9) Uani 1 1 d . . . . .
H27A H 0.3682 0.4056 0.1842 0.045 Uiso 1 1 calc R U . . .
H27B H 0.4927 0.4088 0.1471 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3291(4) 0.30887(16) -0.0851(5) 0.0366(9) Uani 1 1 d . . . . .
H28A H 0.3696 0.2929 -0.1474 0.044 Uiso 1 1 calc R U . . .
H28B H 0.2518 0.2959 -0.0942 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 C27 2.040(5) . ?
Rh1 C28 2.049(4) . ?
Rh1 C2 2.215(5) . ?
Rh1 C3 2.228(5) . ?
Rh1 C4 2.252(4) . ?
Rh1 C1 2.260(4) . ?
Rh1 C5 2.279(4) . ?
Rh1 S1 2.2854(10) . ?
Rh1 Rh2 2.6357(4) . ?
Rh2 C28 2.049(5) . ?
Rh2 C27 2.049(4) . ?
Rh2 C17 2.216(5) . ?
Rh2 C16 2.225(4) . ?
Rh2 C18 2.238(4) . ?
Rh2 C14 2.257(4) . ?
Rh2 C15 2.267(4) . ?
Rh2 S2 2.2940(10) . ?
S1 O1 1.446(5) . ?
S1 O2 1.449(4) . ?
S1 S2 2.3341(16) . ?
S2 O3 1.446(4) . ?
S2 O4 1.449(4) . ?
O8 C26 1.401(8) . ?
O8 C25 1.409(8) . ?
O7 C12 1.399(10) . ?
O7 C13 1.416(10) . ?
C1 C2 1.428(7) . ?
C1 C5 1.433(7) . ?
C1 C6 1.492(7) . ?
C2 C3 1.444(8) . ?
C2 C7 1.498(7) . ?
C3 C4 1.425(8) . ?
C3 C8 1.478(8) . ?
C4 C5 1.436(7) . ?
C4 C9 1.482(8) . ?
C5 C10 1.487(7) . ?
C6 C11 1.515(8) . ?
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 1.522(9) . ?
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 1.426(6) . ?
C14 C15 1.429(7) . ?
C14 C19 1.495(7) . ?
C15 C16 1.425(7) . ?
C15 C20 1.501(7) . ?
C16 C17 1.436(7) . ?
C16 C21 1.491(8) . ?
C17 C18 1.415(7) . ?
C17 C22 1.511(7) . ?
C18 C23 1.498(7) . ?
C19 C24 1.553(7) . ?
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 1.505(8) . ?
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 99.62(18) . . ?
C27 Rh1 C2 102.50(18) . . ?
C28 Rh1 C2 156.70(18) . . ?
C27 Rh1 C3 138.29(19) . . ?
C28 Rh1 C3 121.7(2) . . ?
C2 Rh1 C3 37.9(2) . . ?
C27 Rh1 C4 155.28(18) . . ?
C28 Rh1 C4 94.22(19) . . ?
C2 Rh1 C4 62.49(18) . . ?
C3 Rh1 C4 37.1(2) . . ?
C27 Rh1 C1 94.23(17) . . ?
C28 Rh1 C1 133.9(2) . . ?
C2 Rh1 C1 37.20(18) . . ?
C3 Rh1 C1 62.27(18) . . ?
C4 Rh1 C1 61.73(17) . . ?
C27 Rh1 C5 119.60(19) . . ?
C28 Rh1 C5 100.28(19) . . ?
C2 Rh1 C5 62.15(17) . . ?
C3 Rh1 C5 62.02(19) . . ?
C4 Rh1 C5 36.95(19) . . ?
C1 Rh1 C5 36.80(17) . . ?
C27 Rh1 S1 84.59(15) . . ?
C28 Rh1 S1 84.41(15) . . ?
C2 Rh1 S1 104.80(13) . . ?
C3 Rh1 S1 93.30(14) . . ?
C4 Rh1 S1 117.27(15) . . ?
C1 Rh1 S1 140.83(13) . . ?
C5 Rh1 S1 153.64(13) . . ?
C27 Rh1 Rh2 50.02(12) . . ?
C28 Rh1 Rh2 49.97(13) . . ?
C2 Rh1 Rh2 149.92(14) . . ?
C3 Rh1 Rh2 171.65(15) . . ?
C4 Rh1 Rh2 136.68(14) . . ?
C1 Rh1 Rh2 122.19(13) . . ?
C5 Rh1 Rh2 116.58(13) . . ?
S1 Rh1 Rh2 86.42(3) . . ?
C28 Rh2 C27 99.31(19) . . ?
C28 Rh2 C17 136.59(18) . . ?
C27 Rh2 C17 123.77(19) . . ?
C28 Rh2 C16 101.84(17) . . ?
C27 Rh2 C16 156.38(18) . . ?
C17 Rh2 C16 37.72(18) . . ?
C28 Rh2 C18 157.12(18) . . ?
C27 Rh2 C18 94.28(19) . . ?
C17 Rh2 C18 37.04(18) . . ?
C16 Rh2 C18 62.36(18) . . ?
C28 Rh2 C14 122.15(19) . . ?
C27 Rh2 C14 97.70(19) . . ?
C17 Rh2 C14 61.83(17) . . ?
C16 Rh2 C14 61.94(16) . . ?
C18 Rh2 C14 36.98(17) . . ?
C28 Rh2 C15 95.54(18) . . ?
C27 Rh2 C15 130.43(19) . . ?
C17 Rh2 C15 61.99(17) . . ?
C16 Rh2 C15 36.97(17) . . ?
C18 Rh2 C15 61.76(17) . . ?
C14 Rh2 C15 36.83(17) . . ?
C28 Rh2 S2 84.27(15) . . ?
C27 Rh2 S2 84.23(15) . . ?
C17 Rh2 S2 94.17(13) . . ?
C16 Rh2 S2 108.15(12) . . ?
C18 Rh2 S2 115.53(13) . . ?
C14 Rh2 S2 152.43(12) . . ?
C15 Rh2 S2 144.46(13) . . ?
C28 Rh2 Rh1 49.96(12) . . ?
C27 Rh2 Rh1 49.71(13) . . ?
C17 Rh2 Rh1 173.45(13) . . ?
C16 Rh2 Rh1 148.05(13) . . ?
C18 Rh2 Rh1 137.56(13) . . ?
C14 Rh2 Rh1 116.22(12) . . ?
C15 Rh2 Rh1 120.73(12) . . ?
S2 Rh2 Rh1 86.03(3) . . ?
O1 S1 O2 115.3(3) . . ?
O1 S1 Rh1 113.59(19) . . ?
O2 S1 Rh1 115.2(2) . . ?
O1 S1 S2 109.0(2) . . ?
O2 S1 S2 107.5(2) . . ?
Rh1 S1 S2 93.77(4) . . ?
O3 S2 O4 114.9(3) . . ?
O3 S2 Rh2 114.44(17) . . ?
O4 S2 Rh2 115.24(18) . . ?
O3 S2 S1 106.78(18) . . ?
O4 S2 S1 109.09(18) . . ?
Rh2 S2 S1 93.79(4) . . ?
C26 O8 C25 112.3(5) . . ?
C12 O7 C13 112.7(7) . . ?
C2 C1 C5 108.4(4) . . ?
C2 C1 C6 125.3(5) . . ?
C5 C1 C6 126.2(5) . . ?
C2 C1 Rh1 69.7(3) . . ?
C5 C1 Rh1 72.3(2) . . ?
C6 C1 Rh1 126.9(4) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 C7 127.8(5) . . ?
C3 C2 C7 124.1(6) . . ?
C1 C2 Rh1 73.1(3) . . ?
C3 C2 Rh1 71.5(3) . . ?
C7 C2 Rh1 125.4(4) . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 C8 125.6(6) . . ?
C2 C3 C8 126.6(6) . . ?
C4 C3 Rh1 72.4(3) . . ?
C2 C3 Rh1 70.6(3) . . ?
C8 C3 Rh1 126.1(4) . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 C9 125.7(6) . . ?
C5 C4 C9 125.7(5) . . ?
C3 C4 Rh1 70.5(3) . . ?
C5 C4 Rh1 72.6(2) . . ?
C9 C4 Rh1 125.2(4) . . ?
C1 C5 C4 107.6(4) . . ?
C1 C5 C10 126.5(5) . . ?
C4 C5 C10 125.7(5) . . ?
C1 C5 Rh1 70.9(2) . . ?
C4 C5 Rh1 70.5(2) . . ?
C10 C5 Rh1 129.0(4) . . ?
C1 C6 C11 111.6(5) . . ?
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 . . ?
C6 C11 C12 111.5(6) . . ?
C6 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C6 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O7 C12 C11 109.3(5) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
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 108.2(4) . . ?
C18 C14 C19 124.7(5) . . ?
C15 C14 C19 126.9(5) . . ?
C18 C14 Rh2 70.8(2) . . ?
C15 C14 Rh2 71.9(2) . . ?
C19 C14 Rh2 127.7(3) . . ?
C16 C15 C14 107.9(4) . . ?
C16 C15 C20 125.8(5) . . ?
C14 C15 C20 126.3(5) . . ?
C16 C15 Rh2 69.9(2) . . ?
C14 C15 Rh2 71.2(2) . . ?
C20 C15 Rh2 126.6(3) . . ?
C15 C16 C17 107.6(4) . . ?
C15 C16 C21 127.2(6) . . ?
C17 C16 C21 124.7(6) . . ?
C15 C16 Rh2 73.1(3) . . ?
C17 C16 Rh2 70.8(3) . . ?
C21 C16 Rh2 127.7(4) . . ?
C18 C17 C16 108.3(4) . . ?
C18 C17 C22 125.5(5) . . ?
C16 C17 C22 126.0(5) . . ?
C18 C17 Rh2 72.4(3) . . ?
C16 C17 Rh2 71.5(3) . . ?
C22 C17 Rh2 125.9(3) . . ?
C17 C18 C14 108.0(4) . . ?
C17 C18 C23 124.4(5) . . ?
C14 C18 C23 127.4(5) . . ?
C17 C18 Rh2 70.6(3) . . ?
C14 C18 Rh2 72.2(2) . . ?
C23 C18 Rh2 127.1(4) . . ?
C14 C19 C24 110.2(4) . . ?
C14 C19 H19A 109.6 . . ?
C24 C19 H19A 109.6 . . ?
C14 C19 H19B 109.6 . . ?
C24 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
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 112.7(5) . . ?
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 108.1(4) . . ?
O8 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
O8 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
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 80.27(16) . . ?
Rh1 C27 H27A 115.2 . . ?
Rh2 C27 H27A 115.2 . . ?
Rh1 C27 H27B 115.2 . . ?
Rh2 C27 H27B 115.2 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.08(16) . . ?
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(5) . . . . ?
C6 C1 C2 C3 175.0(5) . . . . ?
Rh1 C1 C2 C3 -63.5(3) . . . . ?
C5 C1 C2 C7 -175.7(5) . . . . ?
C6 C1 C2 C7 0.6(8) . . . . ?
Rh1 C1 C2 C7 122.0(6) . . . . ?
C5 C1 C2 Rh1 62.3(3) . . . . ?
C6 C1 C2 Rh1 -121.4(5) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C7 C2 C3 C4 176.0(5) . . . . ?
Rh1 C2 C3 C4 -63.3(3) . . . . ?
C1 C2 C3 C8 -174.3(5) . . . . ?
C7 C2 C3 C8 0.4(9) . . . . ?
Rh1 C2 C3 C8 121.1(6) . . . . ?
C1 C2 C3 Rh1 64.6(3) . . . . ?
C7 C2 C3 Rh1 -120.7(5) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C8 C3 C4 C5 174.8(5) . . . . ?
Rh1 C3 C4 C5 -63.0(3) . . . . ?
C2 C3 C4 C9 -178.0(5) . . . . ?
C8 C3 C4 C9 -2.3(9) . . . . ?
Rh1 C3 C4 C9 119.9(5) . . . . ?
C2 C3 C4 Rh1 62.1(3) . . . . ?
C8 C3 C4 Rh1 -122.2(5) . . . . ?
C2 C1 C5 C4 0.7(5) . . . . ?
C6 C1 C5 C4 -175.6(5) . . . . ?
Rh1 C1 C5 C4 61.3(3) . . . . ?
C2 C1 C5 C10 174.5(5) . . . . ?
C6 C1 C5 C10 -1.8(8) . . . . ?
Rh1 C1 C5 C10 -124.9(5) . . . . ?
C2 C1 C5 Rh1 -60.6(3) . . . . ?
C6 C1 C5 Rh1 123.1(5) . . . . ?
C3 C4 C5 C1 0.2(5) . . . . ?
C9 C4 C5 C1 177.2(5) . . . . ?
Rh1 C4 C5 C1 -61.5(3) . . . . ?
C3 C4 C5 C10 -173.7(5) . . . . ?
C9 C4 C5 C10 3.4(8) . . . . ?
Rh1 C4 C5 C10 124.6(5) . . . . ?
C3 C4 C5 Rh1 61.7(3) . . . . ?
C9 C4 C5 Rh1 -121.2(5) . . . . ?
C2 C1 C6 C11 -86.3(7) . . . . ?
C5 C1 C6 C11 89.3(7) . . . . ?
Rh1 C1 C6 C11 -176.2(4) . . . . ?
C1 C6 C11 C12 -176.8(6) . . . . ?
C13 O7 C12 C11 174.1(7) . . . . ?
C6 C11 C12 O7 -59.6(8) . . . . ?
C18 C14 C15 C16 1.3(5) . . . . ?
C19 C14 C15 C16 175.3(4) . . . . ?
Rh2 C14 C15 C16 -60.6(3) . . . . ?
C18 C14 C15 C20 -176.0(4) . . . . ?
C19 C14 C15 C20 -2.0(7) . . . . ?
Rh2 C14 C15 C20 122.1(5) . . . . ?
C18 C14 C15 Rh2 61.9(3) . . . . ?
C19 C14 C15 Rh2 -124.1(4) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C20 C15 C16 C17 176.0(4) . . . . ?
Rh2 C15 C16 C17 -62.8(3) . . . . ?
C14 C15 C16 C21 -173.7(5) . . . . ?
C20 C15 C16 C21 3.6(8) . . . . ?
Rh2 C15 C16 C21 124.9(5) . . . . ?
C14 C15 C16 Rh2 61.5(3) . . . . ?
C20 C15 C16 Rh2 -121.3(5) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C21 C16 C17 C18 173.5(5) . . . . ?
Rh2 C16 C17 C18 -63.4(3) . . . . ?
C15 C16 C17 C22 -174.3(4) . . . . ?
C21 C16 C17 C22 -1.7(8) . . . . ?
Rh2 C16 C17 C22 121.4(5) . . . . ?
C15 C16 C17 Rh2 64.3(3) . . . . ?
C21 C16 C17 Rh2 -123.1(5) . . . . ?
C16 C17 C18 C14 -0.1(5) . . . . ?
C22 C17 C18 C14 175.1(4) . . . . ?
Rh2 C17 C18 C14 -63.0(3) . . . . ?
C16 C17 C18 C23 -174.8(4) . . . . ?
C22 C17 C18 C23 0.4(8) . . . . ?
Rh2 C17 C18 C23 122.3(5) . . . . ?
C16 C17 C18 Rh2 62.9(3) . . . . ?
C22 C17 C18 Rh2 -121.9(5) . . . . ?
C15 C14 C18 C17 -0.7(5) . . . . ?
C19 C14 C18 C17 -174.9(4) . . . . ?
Rh2 C14 C18 C17 61.9(3) . . . . ?
C15 C14 C18 C23 173.8(5) . . . . ?
C19 C14 C18 C23 -0.4(7) . . . . ?
Rh2 C14 C18 C23 -123.6(5) . . . . ?
C15 C14 C18 Rh2 -62.6(3) . . . . ?
C19 C14 C18 Rh2 123.2(4) . . . . ?
C18 C14 C19 C24 89.7(6) . . . . ?
C15 C14 C19 C24 -83.4(6) . . . . ?
Rh2 C14 C19 C24 -178.6(4) . . . . ?
C14 C19 C24 C25 -166.9(5) . . . . ?
C26 O8 C25 C24 172.0(6) . . . . ?
C19 C24 C25 O8 67.3(7) . . . . ?

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

#==============================================================================
# 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_sample3
_database_code_depnum_ccdc_archive 'CCDC 2126186'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-01-06 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                   12.0314(4)
_cell_length_b                   26.2812(10)
_cell_length_c                   10.1334(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.376(3)
_cell_angle_gamma                90.0000
_cell_volume                     3129.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8821
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      31.59
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.223
_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  0.803
_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            19112
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_theta_max         31.211
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7848
_reflns_number_gt                7197
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_max     0.639
_reflns_Friedel_fraction_full    0.817

#==============================================================================
# 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          0.0300
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0576
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7848
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0288P)²+0.2042P] 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          0.002
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(17)

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 0.33828(2) 0.38596(2) 0.43343(2) 0.03266(7) Uani 1 1 d . . . . .
Rh2 Rh 0.41211(2) 0.31391(2) 0.61029(2) 0.03070(6) Uani 1 1 d . . . . .
S1 S 0.16275(9) 0.38841(5) 0.48466(15) 0.0579(3) Uani 1 1 d . . . . .
S2 S 0.24211(9) 0.30837(5) 0.67518(13) 0.0522(3) Uani 1 1 d . . . . .
O1 O 0.1452(4) 0.43412(17) 0.5540(5) 0.0846(13) Uani 1 1 d . . . . .
O2 O 0.0751(6) 0.3634(4) 0.4108(8) 0.067(2) Uani 0.47 1 d . . P . .
O3 O 0.2351(4) 0.3341(2) 0.7906(5) 0.0606(12) Uani 0.69 1 d . . P . .
O4 O 0.1873(3) 0.26028(18) 0.6471(4) 0.0748(11) Uani 1 1 d . . . . .
O5 O 0.1781(8) 0.3614(5) 0.6551(12) 0.055(3) Uani 0.31 1 d . . P . .
O6 O 0.1380(4) 0.3352(2) 0.5469(6) 0.0468(13) Uani 0.53 1 d . . P . .
O7 O 0.7205(3) 0.54375(17) 0.5843(5) 0.0811(12) Uani 1 1 d . . . . .
O8 O 0.9017(3) 0.39212(17) 0.7869(5) 0.0758(11) Uani 1 1 d . . . . .
C1 C 0.4609(3) 0.44280(15) 0.3725(4) 0.0417(8) Uani 1 1 d . . . . .
C2 C 0.3515(4) 0.46510(16) 0.3608(4) 0.0459(9) Uani 1 1 d . . . . .
C3 C 0.2725(4) 0.43784(19) 0.2591(5) 0.0510(10) Uani 1 1 d . . . . .
C4 C 0.3346(4) 0.39790(17) 0.2117(4) 0.0481(9) Uani 1 1 d . . . . .
C5 C 0.4510(4) 0.40132(16) 0.2821(4) 0.0437(8) Uani 1 1 d . . . . .
C6 C 0.5697(4) 0.4627(2) 0.4575(5) 0.0561(12) Uani 1 1 d . . . . .
H6A H 0.6232 0.4349 0.4817 0.067 Uiso 1 1 calc R U . . .
H6B H 0.5548 0.4770 0.5403 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3227(7) 0.51215(18) 0.4295(7) 0.0738(16) Uani 1 1 d . . . . .
H7A H 0.2557 0.5062 0.4645 0.089 Uiso 1 1 calc R U . . .
H7B H 0.3088 0.5397 0.3658 0.089 Uiso 1 1 calc R U . . .
H7C H 0.3850 0.5208 0.5024 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1525(5) 0.4517(2) 0.2057(6) 0.0742(16) Uani 1 1 d . . . . .
H8A H 0.1212 0.4661 0.2768 0.089 Uiso 1 1 calc R U . . .
H8B H 0.1102 0.4218 0.1713 0.089 Uiso 1 1 calc R U . . .
H8C H 0.1481 0.4761 0.1344 0.089 Uiso 1 1 calc R U . . .
C9 C 0.2865(6) 0.3618(2) 0.0991(5) 0.0767(16) Uani 1 1 d . . . . .
H9A H 0.2813 0.3786 0.0139 0.092 Uiso 1 1 calc R U . . .
H9B H 0.2120 0.3511 0.1076 0.092 Uiso 1 1 calc R U . . .
H9C H 0.3353 0.3327 0.1039 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5454(5) 0.3707(2) 0.2476(5) 0.0655(13) Uani 1 1 d . . . . .
H10A H 0.5675 0.3853 0.1702 0.079 Uiso 1 1 calc R U . . .
H10B H 0.5201 0.3364 0.2274 0.079 Uiso 1 1 calc R U . . .
H10C H 0.6093 0.3708 0.3228 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6221(4) 0.5033(2) 0.3831(6) 0.0632(13) Uani 1 1 d . . . . .
H11A H 0.6320 0.4897 0.2975 0.076 Uiso 1 1 calc R U . . .
H11B H 0.5705 0.5320 0.3641 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7354(4) 0.5215(2) 0.4629(7) 0.0736(16) Uani 1 1 d . . . . .
H12A H 0.7878 0.4931 0.4826 0.088 Uiso 1 1 calc R U . . .
H12B H 0.7674 0.5463 0.4106 0.088 Uiso 1 1 calc R U . . .
C13 C 0.8233(7) 0.5597(4) 0.6692(11) 0.123(3) Uani 1 1 d . . . . .
H13A H 0.8662 0.5305 0.7075 0.147 Uiso 1 1 calc R U . . .
H13B H 0.8069 0.5806 0.7404 0.147 Uiso 1 1 calc R U . . .
H13C H 0.8669 0.5789 0.6175 0.147 Uiso 1 1 calc R U . . .
C14 C 0.6043(3) 0.30510(16) 0.6607(4) 0.0392(8) Uani 1 1 d . . . . .
C15 C 0.5570(3) 0.26229(15) 0.5797(4) 0.0412(8) Uani 1 1 d . . . . .
C16 C 0.4843(3) 0.23631(16) 0.6516(4) 0.0426(8) Uani 1 1 d . . . . .
C17 C 0.4907(3) 0.26191(17) 0.7790(4) 0.0433(9) Uani 1 1 d . . . . .
C18 C 0.5634(3) 0.30447(16) 0.7828(4) 0.0402(8) Uani 1 1 d . . . . .
C19 C 0.6945(3) 0.3393(2) 0.6318(5) 0.0498(10) Uani 1 1 d . . . . .
H19A H 0.6879 0.3724 0.6718 0.060 Uiso 1 1 calc R U . . .
H19B H 0.6840 0.3438 0.5349 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5841(4) 0.2459(2) 0.4496(5) 0.0551(12) Uani 1 1 d . . . . .
H20A H 0.6397 0.2192 0.4662 0.066 Uiso 1 1 calc R U . . .
H20B H 0.6139 0.2743 0.4085 0.066 Uiso 1 1 calc R U . . .
H20C H 0.5162 0.2338 0.3902 0.066 Uiso 1 1 calc R U . . .
C21 C 0.4253(5) 0.18668(18) 0.6145(8) 0.0655(14) Uani 1 1 d . . . . .
H21A H 0.3456 0.1905 0.6120 0.079 Uiso 1 1 calc R U . . .
H21B H 0.4568 0.1614 0.6804 0.079 Uiso 1 1 calc R U . . .
H21C H 0.4357 0.1762 0.5272 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4378(4) 0.2445(2) 0.8917(5) 0.0596(12) Uani 1 1 d . . . . .
H22A H 0.4080 0.2733 0.9309 0.072 Uiso 1 1 calc R U . . .
H22B H 0.4942 0.2279 0.9593 0.072 Uiso 1 1 calc R U . . .
H22C H 0.3773 0.2211 0.8573 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5992(5) 0.3394(2) 0.9014(5) 0.0619(12) Uani 1 1 d . . . . .
H23A H 0.5331 0.3514 0.9306 0.074 Uiso 1 1 calc R U . . .
H23B H 0.6400 0.3678 0.8756 0.074 Uiso 1 1 calc R U . . .
H23C H 0.6476 0.3213 0.9740 0.074 Uiso 1 1 calc R U . . .
C24 C 0.8142(4) 0.3173(2) 0.6886(6) 0.0564(11) Uani 1 1 d . . . . .
H24A H 0.8179 0.3058 0.7803 0.068 Uiso 1 1 calc R U . . .
H24B H 0.8256 0.2879 0.6351 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9087(4) 0.3542(2) 0.6892(6) 0.0607(12) Uani 1 1 d . . . . .
H25A H 0.9815 0.3370 0.7122 0.073 Uiso 1 1 calc R U . . .
H25B H 0.9011 0.3696 0.6006 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9938(6) 0.4255(3) 0.8056(9) 0.093(2) Uani 1 1 d . . . . .
H26A H 1.0628 0.4071 0.8408 0.112 Uiso 1 1 calc R U . . .
H26B H 0.9840 0.4516 0.8683 0.112 Uiso 1 1 calc R U . . .
H26C H 0.9982 0.4406 0.7207 0.112 Uiso 1 1 calc R U . . .
C27 C 0.4044(4) 0.39122(16) 0.6351(4) 0.0408(9) Uani 1 1 d . . . . .
H27A H 0.3517 0.4026 0.6892 0.049 Uiso 1 1 calc R U . . .
H27B H 0.4774 0.4083 0.6596 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3211(4) 0.30869(15) 0.4155(4) 0.0390(9) Uani 1 1 d . . . . .
H28A H 0.3609 0.2930 0.3524 0.047 Uiso 1 1 calc R U . . .
H28B H 0.2440 0.2960 0.4054 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 2.033(4) . ?
Rh1 C28 2.045(4) . ?
Rh1 C2 2.224(4) . ?
Rh1 C3 2.238(4) . ?
Rh1 C4 2.259(4) . ?
Rh1 C1 2.276(4) . ?
Rh1 S1 2.2812(11) . ?
Rh1 C5 2.291(4) . ?
Rh1 Rh2 2.6275(4) . ?
Rh2 C28 2.046(4) . ?
Rh2 C27 2.052(4) . ?
Rh2 C16 2.221(4) . ?
Rh2 C17 2.234(4) . ?
Rh2 C18 2.251(3) . ?
Rh2 C14 2.270(4) . ?
Rh2 C15 2.282(4) . ?
Rh2 S2 2.2833(10) . ?
S1 O2 1.328(8) . ?
S1 O1 1.430(4) . ?
S1 O6 1.588(6) . ?
S1 O5 1.839(11) . ?
S2 O3 1.370(5) . ?
S2 O4 1.426(4) . ?
S2 O5 1.585(11) . ?
S2 O6 1.749(5) . ?
O2 O6 1.605(10) . ?
O3 O5 1.571(12) . ?
O5 O6 1.297(14) . ?
O7 C12 1.408(8) . ?
O7 C13 1.411(8) . ?
O8 C26 1.394(7) . ?
O8 C25 1.419(7) . ?
C1 C5 1.412(6) . ?
C1 C2 1.422(6) . ?
C1 C6 1.500(6) . ?
C2 C3 1.435(7) . ?
C2 C7 1.496(7) . ?
C3 C4 1.430(7) . ?
C3 C8 1.474(7) . ?
C4 C5 1.431(6) . ?
C4 C9 1.501(7) . ?
C5 C10 1.493(7) . ?
C6 C11 1.519(7) . ?
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(7) . ?
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 1.426(5) . ?
C14 C15 1.437(6) . ?
C14 C19 1.485(6) . ?
C15 C16 1.427(6) . ?
C15 C20 1.488(6) . ?
C16 C17 1.443(6) . ?
C16 C21 1.494(6) . ?
C17 C18 1.415(6) . ?
C17 C22 1.493(6) . ?
C18 C23 1.501(6) . ?
C19 C24 1.545(6) . ?
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 1.493(7) . ?
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 99.62(17) . . ?
C27 Rh1 C2 103.24(16) . . ?
C28 Rh1 C2 155.84(17) . . ?
C27 Rh1 C3 138.44(18) . . ?
C28 Rh1 C3 121.54(17) . . ?
C2 Rh1 C3 37.52(17) . . ?
C27 Rh1 C4 155.55(16) . . ?
C28 Rh1 C4 93.99(17) . . ?
C2 Rh1 C4 61.86(16) . . ?
C3 Rh1 C4 37.07(18) . . ?
C27 Rh1 C1 95.26(15) . . ?
C28 Rh1 C1 133.36(17) . . ?
C2 Rh1 C1 36.83(16) . . ?
C3 Rh1 C1 61.69(16) . . ?
C4 Rh1 C1 60.95(15) . . ?
C27 Rh1 S1 87.19(14) . . ?
C28 Rh1 S1 88.14(14) . . ?
C2 Rh1 S1 100.62(12) . . ?
C3 Rh1 S1 88.54(13) . . ?
C4 Rh1 S1 113.62(13) . . ?
C1 Rh1 S1 136.78(11) . . ?
C27 Rh1 C5 120.07(16) . . ?
C28 Rh1 C5 100.29(18) . . ?
C2 Rh1 C5 61.23(15) . . ?
C3 Rh1 C5 61.57(17) . . ?
C4 Rh1 C5 36.67(16) . . ?
C1 Rh1 C5 36.02(14) . . ?
S1 Rh1 C5 149.02(11) . . ?
C27 Rh1 Rh2 50.28(12) . . ?
C28 Rh1 Rh2 50.06(11) . . ?
C2 Rh1 Rh2 149.57(11) . . ?
C3 Rh1 Rh2 171.22(14) . . ?
C4 Rh1 Rh2 135.24(12) . . ?
C1 Rh1 Rh2 120.94(10) . . ?
S1 Rh1 Rh2 93.40(3) . . ?
C5 Rh1 Rh2 114.94(11) . . ?
C28 Rh2 C27 98.96(16) . . ?
C28 Rh2 C16 103.12(15) . . ?
C27 Rh2 C16 155.82(16) . . ?
C28 Rh2 C17 138.44(16) . . ?
C27 Rh2 C17 122.33(16) . . ?
C16 Rh2 C17 37.80(16) . . ?
C28 Rh2 C18 156.66(16) . . ?
C27 Rh2 C18 93.68(16) . . ?
C16 Rh2 C18 62.22(14) . . ?
C17 Rh2 C18 36.79(15) . . ?
C28 Rh2 C14 121.25(17) . . ?
C27 Rh2 C14 98.29(17) . . ?
C16 Rh2 C14 61.69(14) . . ?
C17 Rh2 C14 61.43(15) . . ?
C18 Rh2 C14 36.77(14) . . ?
C28 Rh2 C15 95.48(16) . . ?
C27 Rh2 C15 131.41(17) . . ?
C16 Rh2 C15 36.91(15) . . ?
C17 Rh2 C15 61.96(15) . . ?
C18 Rh2 C15 61.70(14) . . ?
C14 Rh2 C15 36.79(14) . . ?
C28 Rh2 S2 86.93(14) . . ?
C27 Rh2 S2 87.76(13) . . ?
C16 Rh2 S2 103.03(11) . . ?
C17 Rh2 S2 89.94(11) . . ?
C18 Rh2 S2 113.23(11) . . ?
C14 Rh2 S2 149.38(10) . . ?
C15 Rh2 S2 139.35(11) . . ?
C28 Rh2 Rh1 50.03(11) . . ?
C27 Rh2 Rh1 49.65(11) . . ?
C16 Rh2 Rh1 148.39(11) . . ?
C17 Rh2 Rh1 171.31(12) . . ?
C18 Rh2 Rh1 135.08(11) . . ?
C14 Rh2 Rh1 113.96(10) . . ?
C15 Rh2 Rh1 119.48(10) . . ?
S2 Rh2 Rh1 92.85(3) . . ?
O2 S1 O1 120.6(5) . . ?
O2 S1 O6 66.1(4) . . ?
O1 S1 O6 119.0(3) . . ?
O2 S1 O5 104.2(5) . . ?
O1 S1 O5 81.8(4) . . ?
O6 S1 O5 43.7(4) . . ?
O2 S1 Rh1 121.3(4) . . ?
O1 S1 Rh1 112.17(18) . . ?
O6 S1 Rh1 109.1(2) . . ?
O5 S1 Rh1 106.9(3) . . ?
O3 S2 O4 119.9(3) . . ?
O3 S2 O5 63.7(5) . . ?
O4 S2 O5 124.3(5) . . ?
O3 S2 O6 105.7(3) . . ?
O4 S2 O6 89.0(3) . . ?
O5 S2 O6 45.5(5) . . ?
O3 S2 Rh2 115.9(2) . . ?
O4 S2 Rh2 113.82(18) . . ?
O5 S2 Rh2 110.4(3) . . ?
O6 S2 Rh2 107.66(19) . . ?
S1 O2 O6 64.8(4) . . ?
S2 O3 O5 64.8(5) . . ?
O6 O5 O3 120.7(9) . . ?
O6 O5 S2 73.9(6) . . ?
O3 O5 S2 51.4(4) . . ?
O6 O5 S1 57.8(5) . . ?
O3 O5 S1 159.1(5) . . ?
S2 O5 S1 114.1(6) . . ?
O5 O6 S1 78.5(6) . . ?
O5 O6 O2 120.1(7) . . ?
S1 O6 O2 49.2(4) . . ?
O5 O6 S2 60.6(5) . . ?
S1 O6 S2 119.0(3) . . ?
O2 O6 S2 162.8(4) . . ?
C12 O7 C13 113.4(6) . . ?
C26 O8 C25 111.8(4) . . ?
C5 C1 C2 108.5(3) . . ?
C5 C1 C6 125.7(4) . . ?
C2 C1 C6 125.6(4) . . ?
C5 C1 Rh1 72.6(2) . . ?
C2 C1 Rh1 69.6(2) . . ?
C6 C1 Rh1 127.6(3) . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 C7 127.2(5) . . ?
C3 C2 C7 124.3(5) . . ?
C1 C2 Rh1 73.6(2) . . ?
C3 C2 Rh1 71.8(2) . . ?
C7 C2 Rh1 125.4(3) . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 C8 126.8(5) . . ?
C2 C3 C8 125.9(5) . . ?
C4 C3 Rh1 72.3(2) . . ?
C2 C3 Rh1 70.7(2) . . ?
C8 C3 Rh1 126.3(4) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 C9 125.0(5) . . ?
C5 C4 C9 126.5(5) . . ?
C3 C4 Rh1 70.6(2) . . ?
C5 C4 Rh1 72.9(2) . . ?
C9 C4 Rh1 126.2(4) . . ?
C1 C5 C4 108.0(4) . . ?
C1 C5 C10 127.2(4) . . ?
C4 C5 C10 124.2(4) . . ?
C1 C5 Rh1 71.4(2) . . ?
C4 C5 Rh1 70.5(2) . . ?
C10 C5 Rh1 130.6(3) . . ?
C1 C6 C11 111.4(4) . . ?
C1 C6 H6A 109.4 . . ?
C11 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C11 C6 H6B 109.4 . . ?
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 112.4(5) . . ?
C12 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
O7 C12 C11 109.3(4) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
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 108.6(3) . . ?
C18 C14 C19 125.5(4) . . ?
C15 C14 C19 125.3(4) . . ?
C18 C14 Rh2 70.9(2) . . ?
C15 C14 Rh2 72.0(2) . . ?
C19 C14 Rh2 130.2(3) . . ?
C16 C15 C14 107.1(3) . . ?
C16 C15 C20 126.1(4) . . ?
C14 C15 C20 126.7(4) . . ?
C16 C15 Rh2 69.2(2) . . ?
C14 C15 Rh2 71.2(2) . . ?
C20 C15 Rh2 127.7(3) . . ?
C15 C16 C17 108.2(4) . . ?
C15 C16 C21 126.8(5) . . ?
C17 C16 C21 124.3(5) . . ?
C15 C16 Rh2 73.9(2) . . ?
C17 C16 Rh2 71.6(2) . . ?
C21 C16 Rh2 127.5(3) . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 C22 125.7(4) . . ?
C16 C17 C22 126.3(4) . . ?
C18 C17 Rh2 72.3(2) . . ?
C16 C17 Rh2 70.6(2) . . ?
C22 C17 Rh2 126.3(3) . . ?
C17 C18 C14 108.2(4) . . ?
C17 C18 C23 125.1(4) . . ?
C14 C18 C23 126.5(4) . . ?
C17 C18 Rh2 71.0(2) . . ?
C14 C18 Rh2 72.4(2) . . ?
C23 C18 Rh2 126.9(3) . . ?
C14 C19 C24 111.3(4) . . ?
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 114.0(4) . . ?
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 107.5(4) . . ?
O8 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
O8 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
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 80.07(14) . . ?
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 79.91(14) . . ?
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 -110.7(4) . . . . ?
O5 S1 O2 O6 -21.8(5) . . . . ?
Rh1 S1 O2 O6 98.6(4) . . . . ?
O4 S2 O3 O5 -116.1(5) . . . . ?
O6 S2 O3 O5 -18.1(5) . . . . ?
Rh2 S2 O3 O5 101.0(4) . . . . ?
S2 O3 O5 O6 27.9(6) . . . . ?
S2 O3 O5 S1 -51(2) . . . . ?
O3 S2 O5 O6 -155.2(6) . . . . ?
O4 S2 O5 O6 -45.6(6) . . . . ?
Rh2 S2 O5 O6 95.1(4) . . . . ?
O4 S2 O5 O3 109.6(5) . . . . ?
O6 S2 O5 O3 155.2(6) . . . . ?
Rh2 S2 O5 O3 -109.7(3) . . . . ?
O3 S2 O5 S1 162.2(8) . . . . ?
O4 S2 O5 S1 -88.2(6) . . . . ?
O6 S2 O5 S1 -42.6(5) . . . . ?
Rh2 S2 O5 S1 52.5(7) . . . . ?
O2 S1 O5 O6 29.5(6) . . . . ?
O1 S1 O5 O6 149.1(5) . . . . ?
Rh1 S1 O5 O6 -100.1(4) . . . . ?
O2 S1 O5 O3 122(2) . . . . ?
O1 S1 O5 O3 -119(3) . . . . ?
O6 S1 O5 O3 92(3) . . . . ?
Rh1 S1 O5 O3 -8(3) . . . . ?
O2 S1 O5 S2 79.7(7) . . . . ?
O1 S1 O5 S2 -160.7(7) . . . . ?
O6 S1 O5 S2 50.3(6) . . . . ?
Rh1 S1 O5 S2 -49.9(7) . . . . ?
O3 O5 O6 S1 -155.5(6) . . . . ?
S2 O5 O6 S1 -133.1(4) . . . . ?
O3 O5 O6 O2 177.4(5) . . . . ?
S2 O5 O6 O2 -160.2(5) . . . . ?
S1 O5 O6 O2 -27.2(5) . . . . ?
O3 O5 O6 S2 -22.4(5) . . . . ?
S1 O5 O6 S2 133.1(3) . . . . ?
O2 S1 O6 O5 -148.5(6) . . . . ?
O1 S1 O6 O5 -35.5(5) . . . . ?
Rh1 S1 O6 O5 94.8(4) . . . . ?
O1 S1 O6 O2 113.0(5) . . . . ?
O5 S1 O6 O2 148.5(6) . . . . ?
Rh1 S1 O6 O2 -116.6(5) . . . . ?
O2 S1 O6 S2 164.8(6) . . . . ?
O1 S1 O6 S2 -82.2(5) . . . . ?
O5 S1 O6 S2 -46.7(5) . . . . ?
Rh1 S1 O6 S2 48.2(4) . . . . ?
S1 O2 O6 O5 36.3(7) . . . . ?
S1 O2 O6 S2 -51(2) . . . . ?
O3 S2 O6 O5 23.0(6) . . . . ?
O4 S2 O6 O5 143.8(5) . . . . ?
Rh2 S2 O6 O5 -101.5(5) . . . . ?
O3 S2 O6 S1 77.9(5) . . . . ?
O4 S2 O6 S1 -161.3(4) . . . . ?
O5 S2 O6 S1 54.9(6) . . . . ?
Rh2 S2 O6 S1 -46.5(4) . . . . ?
O3 S2 O6 O2 120(2) . . . . ?
O4 S2 O6 O2 -119(2) . . . . ?
O5 S2 O6 O2 97(2) . . . . ?
Rh2 S2 O6 O2 -4(2) . . . . ?
C5 C1 C2 C3 -1.4(5) . . . . ?
C6 C1 C2 C3 173.8(4) . . . . ?
Rh1 C1 C2 C3 -63.9(3) . . . . ?
C5 C1 C2 C7 -175.2(4) . . . . ?
C6 C1 C2 C7 0.0(7) . . . . ?
Rh1 C1 C2 C7 122.3(5) . . . . ?
C5 C1 C2 Rh1 62.5(3) . . . . ?
C6 C1 C2 Rh1 -122.3(4) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C7 C2 C3 C4 175.6(4) . . . . ?
Rh1 C2 C3 C4 -63.6(3) . . . . ?
C1 C2 C3 C8 -173.5(5) . . . . ?
C7 C2 C3 C8 0.6(7) . . . . ?
Rh1 C2 C3 C8 121.4(5) . . . . ?
C1 C2 C3 Rh1 65.1(3) . . . . ?
C7 C2 C3 Rh1 -120.8(4) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C8 C3 C4 C5 173.9(5) . . . . ?
Rh1 C3 C4 C5 -63.6(3) . . . . ?
C2 C3 C4 C9 -176.3(5) . . . . ?
C8 C3 C4 C9 -1.4(8) . . . . ?
Rh1 C3 C4 C9 121.2(5) . . . . ?
C2 C3 C4 Rh1 62.5(3) . . . . ?
C8 C3 C4 Rh1 -122.5(5) . . . . ?
C2 C1 C5 C4 0.7(4) . . . . ?
C6 C1 C5 C4 -174.5(4) . . . . ?
Rh1 C1 C5 C4 61.3(3) . . . . ?
C2 C1 C5 C10 171.9(4) . . . . ?
C6 C1 C5 C10 -3.2(7) . . . . ?
Rh1 C1 C5 C10 -127.4(5) . . . . ?
C2 C1 C5 Rh1 -60.6(3) . . . . ?
C6 C1 C5 Rh1 124.2(4) . . . . ?
C3 C4 C5 C1 0.2(5) . . . . ?
C9 C4 C5 C1 175.4(4) . . . . ?
Rh1 C4 C5 C1 -61.9(3) . . . . ?
C3 C4 C5 C10 -171.4(4) . . . . ?
C9 C4 C5 C10 3.8(7) . . . . ?
Rh1 C4 C5 C10 126.5(5) . . . . ?
C3 C4 C5 Rh1 62.2(3) . . . . ?
C9 C4 C5 Rh1 -122.7(5) . . . . ?
C5 C1 C6 C11 89.5(6) . . . . ?
C2 C1 C6 C11 -84.9(6) . . . . ?
Rh1 C1 C6 C11 -175.4(4) . . . . ?
C1 C6 C11 C12 -176.3(5) . . . . ?
C13 O7 C12 C11 177.0(6) . . . . ?
C6 C11 C12 O7 -61.8(7) . . . . ?
C18 C14 C15 C16 1.6(4) . . . . ?
C19 C14 C15 C16 172.8(4) . . . . ?
Rh2 C14 C15 C16 -60.2(2) . . . . ?
C18 C14 C15 C20 -174.8(4) . . . . ?
C19 C14 C15 C20 -3.6(6) . . . . ?
Rh2 C14 C15 C20 123.4(4) . . . . ?
C18 C14 C15 Rh2 61.8(3) . . . . ?
C19 C14 C15 Rh2 -127.0(4) . . . . ?
C14 C15 C16 C17 -2.4(4) . . . . ?
C20 C15 C16 C17 174.0(4) . . . . ?
Rh2 C15 C16 C17 -63.8(3) . . . . ?
C14 C15 C16 C21 -173.4(4) . . . . ?
C20 C15 C16 C21 3.0(6) . . . . ?
Rh2 C15 C16 C21 125.1(4) . . . . ?
C14 C15 C16 Rh2 61.5(2) . . . . ?
C20 C15 C16 Rh2 -122.2(4) . . . . ?
C15 C16 C17 C18 2.2(4) . . . . ?
C21 C16 C17 C18 173.6(4) . . . . ?
Rh2 C16 C17 C18 -63.1(3) . . . . ?
C15 C16 C17 C22 -173.3(4) . . . . ?
C21 C16 C17 C22 -1.9(6) . . . . ?
Rh2 C16 C17 C22 121.4(4) . . . . ?
C15 C16 C17 Rh2 65.3(3) . . . . ?
C21 C16 C17 Rh2 -123.3(4) . . . . ?
C16 C17 C18 C14 -1.2(4) . . . . ?
C22 C17 C18 C14 174.3(4) . . . . ?
Rh2 C17 C18 C14 -63.2(3) . . . . ?
C16 C17 C18 C23 -175.8(4) . . . . ?
C22 C17 C18 C23 -0.2(7) . . . . ?
Rh2 C17 C18 C23 122.2(4) . . . . ?
C16 C17 C18 Rh2 62.0(3) . . . . ?
C22 C17 C18 Rh2 -122.4(4) . . . . ?
C15 C14 C18 C17 -0.2(4) . . . . ?
C19 C14 C18 C17 -171.4(4) . . . . ?
Rh2 C14 C18 C17 62.3(3) . . . . ?
C15 C14 C18 C23 174.2(4) . . . . ?
C19 C14 C18 C23 3.0(7) . . . . ?
Rh2 C14 C18 C23 -123.2(4) . . . . ?
C15 C14 C18 Rh2 -62.6(3) . . . . ?
C19 C14 C18 Rh2 126.3(4) . . . . ?
C18 C14 C19 C24 84.7(6) . . . . ?
C15 C14 C19 C24 -85.1(5) . . . . ?
Rh2 C14 C19 C24 179.0(3) . . . . ?
C14 C19 C24 C25 -167.8(4) . . . . ?
C26 O8 C25 C24 173.5(5) . . . . ?
C19 C24 C25 O8 68.9(6) . . . . ?

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

#==============================================================================
# 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 2126185'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-01-06 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                   11.9956(5)
_cell_length_b                   26.2113(9)
_cell_length_c                   10.1788(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.258(4)
_cell_angle_gamma                90.0000
_cell_volume                     3127.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8886
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      31.45
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.224
_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  0.771
_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            18181
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_theta_max         31.184
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8044
_reflns_number_gt                7456
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.679
_reflns_Friedel_fraction_full    0.858

#==============================================================================
# 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          0.0297
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0621
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8044
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0323P)²+0.3285P] 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         0.54
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3020 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(19)

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 0.65474(2) 0.38628(2) 1.07009(2) 0.03119(7) Uani 1 1 d . . . . .
Rh2 Rh 0.58129(2) 0.31412(2) 0.89369(2) 0.02974(7) Uani 1 1 d . . . . .
S1 S 0.82851(11) 0.38713(5) 1.01302(16) 0.0570(3) Uani 1 1 d . . . . .
S2 S 0.75321(10) 0.31096(5) 0.83185(14) 0.0543(3) Uani 1 1 d . . . . .
O1 O 0.8471(4) 0.43233(19) 0.9432(5) 0.0839(15) Uani 1 1 d . . . . .
O2 O 0.9178(5) 0.3626(3) 1.0939(7) 0.0622(16) Uani 0.59 1 d . . P . .
O3 O 0.7573(4) 0.3359(2) 0.7117(5) 0.0613(13) Uani 0.76 1 d . . P . .
O4 O 0.8121(4) 0.2638(2) 0.8618(5) 0.0867(15) Uani 1 1 d . . . . .
O5 O 0.8167(11) 0.3612(6) 0.8507(15) 0.051(3) Uani 0.24 1 d . . P . .
O6 O 0.8571(6) 0.3354(3) 0.9570(9) 0.0468(17) Uani 0.41 1 d . . P . .
O7 O 0.2724(4) 0.54340(19) 0.9189(6) 0.0813(13) Uani 1 1 d . . . . .
O8 O 0.0914(3) 0.39116(19) 0.7155(5) 0.0740(12) Uani 1 1 d . . . . .
C1 C 0.5323(4) 0.44319(16) 1.1317(4) 0.0418(9) Uani 1 1 d . . . . .
C2 C 0.6425(4) 0.46566(17) 1.1422(5) 0.0451(9) Uani 1 1 d . . . . .
C3 C 0.7213(4) 0.43831(19) 1.2433(5) 0.0477(10) Uani 1 1 d . . . . .
C4 C 0.6594(4) 0.39836(17) 1.2908(4) 0.0467(10) Uani 1 1 d . . . . .
C5 C 0.5433(4) 0.40158(17) 1.2229(4) 0.0441(9) Uani 1 1 d . . . . .
C6 C 0.4239(5) 0.4632(2) 1.0478(6) 0.0569(13) Uani 1 1 d . . . . .
H6A H 0.3701 0.4353 1.0246 0.068 Uiso 1 1 calc R U . . .
H6B H 0.4389 0.4771 0.9650 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6717(7) 0.51299(18) 1.0728(8) 0.0710(17) Uani 1 1 d . . . . .
H7A H 0.6052 0.5248 1.0104 0.085 Uiso 1 1 calc R U . . .
H7B H 0.7308 0.5053 1.0253 0.085 Uiso 1 1 calc R U . . .
H7C H 0.6979 0.5390 1.1384 0.085 Uiso 1 1 calc R U . . .
C8 C 0.8432(5) 0.4517(3) 1.2949(7) 0.0727(16) Uani 1 1 d . . . . .
H8A H 0.8490 0.4769 1.3643 0.087 Uiso 1 1 calc R U . . .
H8B H 0.8747 0.4651 1.2228 0.087 Uiso 1 1 calc R U . . .
H8C H 0.8848 0.4217 1.3308 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7079(7) 0.3621(2) 1.4019(5) 0.0745(17) Uani 1 1 d . . . . .
H9A H 0.7099 0.3782 1.4870 0.089 Uiso 1 1 calc R U . . .
H9B H 0.7839 0.3526 1.3954 0.089 Uiso 1 1 calc R U . . .
H9C H 0.6610 0.3321 1.3944 0.089 Uiso 1 1 calc R U . . .
C10 C 0.4485(5) 0.3703(2) 1.2561(6) 0.0607(13) Uani 1 1 d . . . . .
H10A H 0.4728 0.3354 1.2699 0.073 Uiso 1 1 calc R U . . .
H10B H 0.3831 0.3721 1.1832 0.073 Uiso 1 1 calc R U . . .
H10C H 0.4289 0.3832 1.3365 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3713(5) 0.5043(2) 1.1205(6) 0.0608(13) Uani 1 1 d . . . . .
H11A H 0.3613 0.4911 1.2063 0.073 Uiso 1 1 calc R U . . .
H11B H 0.4229 0.5332 1.1380 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2577(5) 0.5219(2) 1.0399(7) 0.0714(16) Uani 1 1 d . . . . .
H12A H 0.2056 0.4932 1.0216 0.086 Uiso 1 1 calc R U . . .
H12B H 0.2251 0.5470 1.0909 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1700(8) 0.5584(4) 0.8344(12) 0.120(3) Uani 1 1 d . . . . .
H13A H 0.1844 0.5860 0.7781 0.144 Uiso 1 1 calc R U . . .
H13B H 0.1175 0.5695 0.8878 0.144 Uiso 1 1 calc R U . . .
H13C H 0.1378 0.5302 0.7793 0.144 Uiso 1 1 calc R U . . .
C14 C 0.3894(3) 0.30450(16) 0.8433(4) 0.0389(8) Uani 1 1 d . . . . .
C15 C 0.4366(3) 0.26210(16) 0.9230(4) 0.0398(8) Uani 1 1 d . . . . .
C16 C 0.5105(3) 0.23588(15) 0.8532(4) 0.0400(8) Uani 1 1 d . . . . .
C17 C 0.5049(4) 0.26161(17) 0.7268(4) 0.0412(8) Uani 1 1 d . . . . .
C18 C 0.4313(4) 0.30392(16) 0.7207(4) 0.0392(8) Uani 1 1 d . . . . .
C19 C 0.2983(4) 0.3395(2) 0.8701(5) 0.0503(11) Uani 1 1 d . . . . .
H19A H 0.3044 0.3722 0.8276 0.060 Uiso 1 1 calc R U . . .
H19B H 0.3087 0.3451 0.9661 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4084(5) 0.2457(2) 1.0543(5) 0.0552(12) Uani 1 1 d . . . . .
H20A H 0.4758 0.2325 1.1126 0.066 Uiso 1 1 calc R U . . .
H20B H 0.3508 0.2197 1.0376 0.066 Uiso 1 1 calc R U . . .
H20C H 0.3808 0.2745 1.0963 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5699(6) 0.18621(18) 0.8910(8) 0.0626(13) Uani 1 1 d . . . . .
H21A H 0.5331 0.1599 0.8317 0.075 Uiso 1 1 calc R U . . .
H21B H 0.5666 0.1778 0.9819 0.075 Uiso 1 1 calc R U . . .
H21C H 0.6481 0.1890 0.8838 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5599(5) 0.2444(2) 0.6152(5) 0.0613(14) Uani 1 1 d . . . . .
H22A H 0.5932 0.2732 0.5797 0.074 Uiso 1 1 calc R U . . .
H22B H 0.5034 0.2291 0.5452 0.074 Uiso 1 1 calc R U . . .
H22C H 0.6182 0.2198 0.6491 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3962(5) 0.3388(2) 0.6025(5) 0.0625(13) Uani 1 1 d . . . . .
H23A H 0.3498 0.3203 0.5294 0.075 Uiso 1 1 calc R U . . .
H23B H 0.4628 0.3515 0.5754 0.075 Uiso 1 1 calc R U . . .
H23C H 0.3533 0.3668 0.6270 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1791(4) 0.3168(2) 0.8156(6) 0.0531(11) Uani 1 1 d . . . . .
H24A H 0.1753 0.3044 0.7249 0.064 Uiso 1 1 calc R U . . .
H24B H 0.1681 0.2878 0.8707 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0843(4) 0.3543(2) 0.8138(6) 0.0590(13) Uani 1 1 d . . . . .
H25A H 0.0111 0.3371 0.7921 0.071 Uiso 1 1 calc R U . . .
H25B H 0.0923 0.3703 0.9012 0.071 Uiso 1 1 calc R U . . .
C26 C -0.0006(6) 0.4252(3) 0.6955(9) 0.094(2) Uani 1 1 d . . . . .
H26A H -0.0701 0.4071 0.6607 0.112 Uiso 1 1 calc R U . . .
H26B H 0.0102 0.4511 0.6325 0.112 Uiso 1 1 calc R U . . .
H26C H -0.0049 0.4409 0.7795 0.112 Uiso 1 1 calc R U . . .
C27 C 0.5873(4) 0.39165(16) 0.8697(4) 0.0397(9) Uani 1 1 d . . . . .
H27A H 0.6396 0.4034 0.8153 0.048 Uiso 1 1 calc R U . . .
H27B H 0.5138 0.4085 0.8461 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6715(4) 0.30870(15) 1.0880(5) 0.0379(9) Uani 1 1 d . . . . .
H28A H 0.7488 0.2959 1.0984 0.046 Uiso 1 1 calc R U . . .
H28B H 0.6311 0.2930 1.1504 0.046 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 2.033(5) . ?
Rh1 C28 2.048(4) . ?
Rh1 C2 2.222(4) . ?
Rh1 C3 2.238(5) . ?
Rh1 C4 2.257(4) . ?
Rh1 C1 2.273(4) . ?
Rh1 S1 2.2797(11) . ?
Rh1 C5 2.291(4) . ?
Rh1 Rh2 2.6278(4) . ?
Rh2 C28 2.048(4) . ?
Rh2 C27 2.050(4) . ?
Rh2 C16 2.224(4) . ?
Rh2 C17 2.227(4) . ?
Rh2 C18 2.250(4) . ?
Rh2 C14 2.264(4) . ?
Rh2 C15 2.276(4) . ?
Rh2 S2 2.2820(11) . ?
S1 O2 1.365(7) . ?
S1 O1 1.424(5) . ?
S1 O6 1.538(8) . ?
S1 O5 1.763(14) . ?
S2 O3 1.397(5) . ?
S2 O4 1.423(5) . ?
S2 O5 1.514(13) . ?
S2 O6 1.706(8) . ?
O2 O6 1.597(10) . ?
O3 O5 1.589(16) . ?
O5 O6 1.281(18) . ?
O7 C13 1.399(9) . ?
O7 C12 1.399(8) . ?
O8 C26 1.401(8) . ?
O8 C25 1.407(7) . ?
C1 C5 1.420(6) . ?
C1 C2 1.431(7) . ?
C1 C6 1.490(7) . ?
C2 C3 1.433(7) . ?
C2 C7 1.505(7) . ?
C3 C4 1.426(7) . ?
C3 C8 1.488(8) . ?
C4 C5 1.420(7) . ?
C4 C9 1.498(7) . ?
C5 C10 1.498(6) . ?
C6 C11 1.518(7) . ?
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(8) . ?
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 1.421(6) . ?
C14 C18 1.442(6) . ?
C14 C19 1.495(6) . ?
C15 C16 1.425(6) . ?
C15 C20 1.509(6) . ?
C16 C17 1.441(6) . ?
C16 C21 1.495(7) . ?
C17 C18 1.410(6) . ?
C17 C22 1.500(6) . ?
C18 C23 1.498(7) . ?
C19 C24 1.540(6) . ?
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 1.500(7) . ?
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 99.70(18) . . ?
C27 Rh1 C2 103.09(17) . . ?
C28 Rh1 C2 155.91(17) . . ?
C27 Rh1 C3 138.37(18) . . ?
C28 Rh1 C3 121.56(18) . . ?
C2 Rh1 C3 37.47(18) . . ?
C27 Rh1 C4 155.39(17) . . ?
C28 Rh1 C4 94.00(18) . . ?
C2 Rh1 C4 61.91(16) . . ?
C3 Rh1 C4 36.98(18) . . ?
C27 Rh1 C1 95.08(16) . . ?
C28 Rh1 C1 133.18(18) . . ?
C2 Rh1 C1 37.10(17) . . ?
C3 Rh1 C1 61.71(17) . . ?
C4 Rh1 C1 60.96(16) . . ?
C27 Rh1 S1 86.21(14) . . ?
C28 Rh1 S1 87.39(15) . . ?
C2 Rh1 S1 101.72(12) . . ?
C3 Rh1 S1 90.13(14) . . ?
C4 Rh1 S1 114.91(14) . . ?
C1 Rh1 S1 138.01(12) . . ?
C27 Rh1 C5 120.26(18) . . ?
C28 Rh1 C5 100.02(18) . . ?
C2 Rh1 C5 61.50(16) . . ?
C3 Rh1 C5 61.35(18) . . ?
C4 Rh1 C5 36.37(17) . . ?
C1 Rh1 C5 36.26(15) . . ?
S1 Rh1 C5 150.24(13) . . ?
C27 Rh1 Rh2 50.22(12) . . ?
C28 Rh1 Rh2 50.08(12) . . ?
C2 Rh1 Rh2 149.74(13) . . ?
C3 Rh1 Rh2 171.38(14) . . ?
C4 Rh1 Rh2 135.63(12) . . ?
C1 Rh1 Rh2 121.20(12) . . ?
S1 Rh1 Rh2 91.44(4) . . ?
C5 Rh1 Rh2 115.50(12) . . ?
C28 Rh2 C27 99.16(18) . . ?
C28 Rh2 C16 102.57(16) . . ?
C27 Rh2 C16 156.01(18) . . ?
C28 Rh2 C17 137.83(17) . . ?
C27 Rh2 C17 122.76(18) . . ?
C16 Rh2 C17 37.78(16) . . ?
C28 Rh2 C18 156.68(17) . . ?
C27 Rh2 C18 93.85(18) . . ?
C16 Rh2 C18 62.30(15) . . ?
C17 Rh2 C18 36.72(16) . . ?
C28 Rh2 C14 120.97(18) . . ?
C27 Rh2 C14 98.25(18) . . ?
C16 Rh2 C14 61.67(15) . . ?
C17 Rh2 C14 61.59(16) . . ?
C18 Rh2 C14 37.25(15) . . ?
C28 Rh2 C15 95.35(17) . . ?
C27 Rh2 C15 131.05(18) . . ?
C16 Rh2 C15 36.90(15) . . ?
C17 Rh2 C15 61.83(15) . . ?
C18 Rh2 C15 61.72(15) . . ?
C14 Rh2 C15 36.47(15) . . ?
C28 Rh2 S2 86.59(15) . . ?
C27 Rh2 S2 86.91(14) . . ?
C16 Rh2 S2 104.31(12) . . ?
C17 Rh2 S2 90.97(12) . . ?
C18 Rh2 S2 113.51(11) . . ?
C14 Rh2 S2 150.29(11) . . ?
C15 Rh2 S2 140.66(12) . . ?
C28 Rh2 Rh1 50.09(11) . . ?
C27 Rh2 Rh1 49.67(13) . . ?
C16 Rh2 Rh1 148.16(11) . . ?
C17 Rh2 Rh1 171.92(12) . . ?
C18 Rh2 Rh1 135.78(11) . . ?
C14 Rh2 Rh1 114.35(11) . . ?
C15 Rh2 Rh1 119.73(10) . . ?
S2 Rh2 Rh1 91.32(4) . . ?
O2 S1 O1 120.4(4) . . ?
O2 S1 O6 66.5(4) . . ?
O1 S1 O6 118.5(4) . . ?
O2 S1 O5 106.3(6) . . ?
O1 S1 O5 80.9(5) . . ?
O6 S1 O5 45.0(6) . . ?
O2 S1 Rh1 119.0(3) . . ?
O1 S1 Rh1 112.6(2) . . ?
O6 S1 Rh1 112.0(3) . . ?
O5 S1 Rh1 109.8(4) . . ?
O3 S2 O4 119.0(3) . . ?
O3 S2 O5 66.0(6) . . ?
O4 S2 O5 121.0(7) . . ?
O3 S2 O6 108.8(4) . . ?
O4 S2 O6 85.1(4) . . ?
O5 S2 O6 46.4(7) . . ?
O3 S2 Rh2 115.3(2) . . ?
O4 S2 Rh2 114.1(2) . . ?
O5 S2 Rh2 113.1(5) . . ?
O6 S2 Rh2 109.9(2) . . ?
S1 O2 O6 62.0(4) . . ?
S2 O3 O5 60.5(5) . . ?
O6 O5 S2 74.7(8) . . ?
O6 O5 O3 123.2(11) . . ?
S2 O5 O3 53.4(5) . . ?
O6 O5 S1 58.1(7) . . ?
S2 O5 S1 113.1(8) . . ?
O3 O5 S1 158.0(7) . . ?
O5 O6 S1 76.8(7) . . ?
O5 O6 O2 121.4(9) . . ?
S1 O6 O2 51.6(4) . . ?
O5 O6 S2 58.9(7) . . ?
S1 O6 S2 115.0(5) . . ?
O2 O6 S2 160.8(5) . . ?
C13 O7 C12 113.3(6) . . ?
C26 O8 C25 112.1(5) . . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 C6 126.4(5) . . ?
C2 C1 C6 125.3(4) . . ?
C5 C1 Rh1 72.6(2) . . ?
C2 C1 Rh1 69.5(2) . . ?
C6 C1 Rh1 127.5(3) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 C7 127.4(5) . . ?
C3 C2 C7 124.5(5) . . ?
C1 C2 Rh1 73.4(2) . . ?
C3 C2 Rh1 71.9(3) . . ?
C7 C2 Rh1 125.3(3) . . ?
C4 C3 C2 107.4(4) . . ?
C4 C3 C8 126.7(5) . . ?
C2 C3 C8 125.8(5) . . ?
C4 C3 Rh1 72.2(3) . . ?
C2 C3 Rh1 70.7(3) . . ?
C8 C3 Rh1 125.5(4) . . ?
C5 C4 C3 108.6(4) . . ?
C5 C4 C9 126.0(5) . . ?
C3 C4 C9 125.2(5) . . ?
C5 C4 Rh1 73.1(2) . . ?
C3 C4 Rh1 70.8(2) . . ?
C9 C4 Rh1 125.9(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 C10 124.8(4) . . ?
C1 C5 C10 126.8(5) . . ?
C4 C5 Rh1 70.5(2) . . ?
C1 C5 Rh1 71.2(2) . . ?
C10 C5 Rh1 129.6(3) . . ?
C1 C6 C11 111.9(5) . . ?
C1 C6 H6A 109.2 . . ?
C11 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C11 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
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 112.0(5) . . ?
C12 C11 H11A 109.2 . . ?
C6 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C6 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O7 C12 C11 109.5(5) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
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 108.4(4) . . ?
C15 C14 C19 126.4(4) . . ?
C18 C14 C19 124.6(4) . . ?
C15 C14 Rh2 72.3(2) . . ?
C18 C14 Rh2 70.9(2) . . ?
C19 C14 Rh2 129.6(3) . . ?
C14 C15 C16 107.9(3) . . ?
C14 C15 C20 126.3(4) . . ?
C16 C15 C20 125.7(4) . . ?
C14 C15 Rh2 71.3(2) . . ?
C16 C15 Rh2 69.6(2) . . ?
C20 C15 Rh2 127.4(3) . . ?
C15 C16 C17 107.7(4) . . ?
C15 C16 C21 127.2(5) . . ?
C17 C16 C21 124.5(5) . . ?
C15 C16 Rh2 73.5(2) . . ?
C17 C16 Rh2 71.2(2) . . ?
C21 C16 Rh2 127.8(3) . . ?
C18 C17 C16 108.5(4) . . ?
C18 C17 C22 125.1(5) . . ?
C16 C17 C22 126.2(5) . . ?
C18 C17 Rh2 72.6(2) . . ?
C16 C17 Rh2 71.0(2) . . ?
C22 C17 Rh2 126.0(3) . . ?
C17 C18 C14 107.4(4) . . ?
C17 C18 C23 125.6(4) . . ?
C14 C18 C23 126.8(4) . . ?
C17 C18 Rh2 70.7(2) . . ?
C14 C18 Rh2 71.9(2) . . ?
C23 C18 Rh2 126.7(3) . . ?
C14 C19 C24 110.8(4) . . ?
C14 C19 H19A 109.5 . . ?
C24 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C24 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
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 113.2(4) . . ?
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 107.4(4) . . ?
O8 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
O8 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
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 80.11(15) . . ?
Rh1 C27 H27A 115.2 . . ?
Rh2 C27 H27A 115.2 . . ?
Rh1 C27 H27B 115.2 . . ?
Rh2 C27 H27B 115.2 . . ?
H27A C27 H27B 112.3 . . ?
Rh2 C28 Rh1 79.83(15) . . ?
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
O1 S1 O2 O6 -110.4(5) . . . . ?
O5 S1 O2 O6 -21.4(5) . . . . ?
Rh1 S1 O2 O6 103.0(4) . . . . ?
O4 S2 O3 O5 -113.4(7) . . . . ?
O6 S2 O3 O5 -18.5(6) . . . . ?
Rh2 S2 O3 O5 105.4(6) . . . . ?
O3 S2 O5 O6 -155.5(7) . . . . ?
O4 S2 O5 O6 -44.9(8) . . . . ?
Rh2 S2 O5 O6 96.0(6) . . . . ?
O4 S2 O5 O3 110.6(5) . . . . ?
O6 S2 O5 O3 155.5(7) . . . . ?
Rh2 S2 O5 O3 -108.5(3) . . . . ?
O3 S2 O5 S1 159.8(10) . . . . ?
O4 S2 O5 S1 -89.5(8) . . . . ?
O6 S2 O5 S1 -44.7(7) . . . . ?
Rh2 S2 O5 S1 51.3(10) . . . . ?
S2 O3 O5 O6 28.6(7) . . . . ?
S2 O3 O5 S1 -58(3) . . . . ?
O2 S1 O5 O6 28.3(7) . . . . ?
O1 S1 O5 O6 147.5(6) . . . . ?
Rh1 S1 O5 O6 -101.7(6) . . . . ?
O2 S1 O5 S2 81.3(9) . . . . ?
O1 S1 O5 S2 -159.5(10) . . . . ?
O6 S1 O5 S2 53.0(8) . . . . ?
Rh1 S1 O5 S2 -48.7(10) . . . . ?
O2 S1 O5 O3 129(3) . . . . ?
O1 S1 O5 O3 -112(3) . . . . ?
O6 S1 O5 O3 101(3) . . . . ?
Rh1 S1 O5 O3 -1(3) . . . . ?
S2 O5 O6 S1 -130.4(5) . . . . ?
O3 O5 O6 S1 -153.9(9) . . . . ?
S2 O5 O6 O2 -157.5(6) . . . . ?
O3 O5 O6 O2 179.0(6) . . . . ?
S1 O5 O6 O2 -27.1(6) . . . . ?
O3 O5 O6 S2 -23.5(6) . . . . ?
S1 O5 O6 S2 130.4(5) . . . . ?
O2 S1 O6 O5 -150.3(7) . . . . ?
O1 S1 O6 O5 -37.2(7) . . . . ?
Rh1 S1 O6 O5 96.5(6) . . . . ?
O1 S1 O6 O2 113.1(5) . . . . ?
O5 S1 O6 O2 150.3(7) . . . . ?
Rh1 S1 O6 O2 -113.2(4) . . . . ?
O2 S1 O6 S2 163.8(7) . . . . ?
O1 S1 O6 S2 -83.2(6) . . . . ?
O5 S1 O6 S2 -46.0(6) . . . . ?
Rh1 S1 O6 S2 50.5(6) . . . . ?
S1 O2 O6 O5 34.4(8) . . . . ?
S1 O2 O6 S2 -50(2) . . . . ?
O3 S2 O6 O5 23.6(7) . . . . ?
O4 S2 O6 O5 142.6(7) . . . . ?
Rh2 S2 O6 O5 -103.4(7) . . . . ?
O3 S2 O6 S1 78.5(6) . . . . ?
O4 S2 O6 S1 -162.5(5) . . . . ?
O5 S2 O6 S1 54.9(8) . . . . ?
Rh2 S2 O6 S1 -48.5(6) . . . . ?
O3 S2 O6 O2 120(2) . . . . ?
O4 S2 O6 O2 -121(2) . . . . ?
O5 S2 O6 O2 97(2) . . . . ?
Rh2 S2 O6 O2 -7(2) . . . . ?
C5 C1 C2 C3 -1.4(5) . . . . ?
C6 C1 C2 C3 173.8(4) . . . . ?
Rh1 C1 C2 C3 -64.1(3) . . . . ?
C5 C1 C2 C7 -175.2(4) . . . . ?
C6 C1 C2 C7 0.0(7) . . . . ?
Rh1 C1 C2 C7 122.1(5) . . . . ?
C5 C1 C2 Rh1 62.7(3) . . . . ?
C6 C1 C2 Rh1 -122.1(4) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C7 C2 C3 C4 175.8(4) . . . . ?
Rh1 C2 C3 C4 -63.3(3) . . . . ?
C1 C2 C3 C8 -174.5(5) . . . . ?
C7 C2 C3 C8 -0.5(7) . . . . ?
Rh1 C2 C3 C8 120.4(5) . . . . ?
C1 C2 C3 Rh1 65.1(3) . . . . ?
C7 C2 C3 Rh1 -120.9(4) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C8 C3 C4 C5 174.7(5) . . . . ?
Rh1 C3 C4 C5 -63.8(3) . . . . ?
C2 C3 C4 C9 -176.8(4) . . . . ?
C8 C3 C4 C9 -0.6(8) . . . . ?
Rh1 C3 C4 C9 120.9(5) . . . . ?
C2 C3 C4 Rh1 62.3(3) . . . . ?
C8 C3 C4 Rh1 -121.5(5) . . . . ?
C3 C4 C5 C1 0.6(5) . . . . ?
C9 C4 C5 C1 175.9(4) . . . . ?
Rh1 C4 C5 C1 -61.6(3) . . . . ?
C3 C4 C5 C10 -172.5(4) . . . . ?
C9 C4 C5 C10 2.8(7) . . . . ?
Rh1 C4 C5 C10 125.3(5) . . . . ?
C3 C4 C5 Rh1 62.3(3) . . . . ?
C9 C4 C5 Rh1 -122.4(5) . . . . ?
C2 C1 C5 C4 0.5(5) . . . . ?
C6 C1 C5 C4 -174.6(4) . . . . ?
Rh1 C1 C5 C4 61.2(3) . . . . ?
C2 C1 C5 C10 173.4(4) . . . . ?
C6 C1 C5 C10 -1.7(7) . . . . ?
Rh1 C1 C5 C10 -125.9(5) . . . . ?
C2 C1 C5 Rh1 -60.7(3) . . . . ?
C6 C1 C5 Rh1 124.2(4) . . . . ?
C5 C1 C6 C11 89.7(6) . . . . ?
C2 C1 C6 C11 -84.6(6) . . . . ?
Rh1 C1 C6 C11 -174.7(4) . . . . ?
C1 C6 C11 C12 -176.0(5) . . . . ?
C13 O7 C12 C11 176.9(7) . . . . ?
C6 C11 C12 O7 -61.9(7) . . . . ?
C18 C14 C15 C16 1.8(4) . . . . ?
C19 C14 C15 C16 173.2(4) . . . . ?
Rh2 C14 C15 C16 -60.2(3) . . . . ?
C18 C14 C15 C20 -174.9(4) . . . . ?
C19 C14 C15 C20 -3.5(7) . . . . ?
Rh2 C14 C15 C20 123.1(4) . . . . ?
C18 C14 C15 Rh2 62.0(3) . . . . ?
C19 C14 C15 Rh2 -126.6(4) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C20 C15 C16 C17 174.5(4) . . . . ?
Rh2 C15 C16 C17 -63.5(3) . . . . ?
C14 C15 C16 C21 -173.4(4) . . . . ?
C20 C15 C16 C21 3.3(7) . . . . ?
Rh2 C15 C16 C21 125.3(5) . . . . ?
C14 C15 C16 Rh2 61.3(3) . . . . ?
C20 C15 C16 Rh2 -122.0(4) . . . . ?
C15 C16 C17 C18 1.7(5) . . . . ?
C21 C16 C17 C18 173.2(4) . . . . ?
Rh2 C16 C17 C18 -63.3(3) . . . . ?
C15 C16 C17 C22 -173.7(4) . . . . ?
C21 C16 C17 C22 -2.2(7) . . . . ?
Rh2 C16 C17 C22 121.3(5) . . . . ?
C15 C16 C17 Rh2 65.0(3) . . . . ?
C21 C16 C17 Rh2 -123.5(4) . . . . ?
C16 C17 C18 C14 -0.6(5) . . . . ?
C22 C17 C18 C14 174.9(4) . . . . ?
Rh2 C17 C18 C14 -62.9(3) . . . . ?
C16 C17 C18 C23 -175.8(4) . . . . ?
C22 C17 C18 C23 -0.3(7) . . . . ?
Rh2 C17 C18 C23 121.9(5) . . . . ?
C16 C17 C18 Rh2 62.3(3) . . . . ?
C22 C17 C18 Rh2 -122.2(5) . . . . ?
C15 C14 C18 C17 -0.7(5) . . . . ?
C19 C14 C18 C17 -172.3(4) . . . . ?
Rh2 C14 C18 C17 62.2(3) . . . . ?
C15 C14 C18 C23 174.4(4) . . . . ?
C19 C14 C18 C23 2.8(7) . . . . ?
Rh2 C14 C18 C23 -122.8(5) . . . . ?
C15 C14 C18 Rh2 -62.9(3) . . . . ?
C19 C14 C18 Rh2 125.5(4) . . . . ?
C15 C14 C19 C24 -83.8(6) . . . . ?
C18 C14 C19 C24 86.3(6) . . . . ?
Rh2 C14 C19 C24 179.4(3) . . . . ?
C14 C19 C24 C25 -168.2(5) . . . . ?
C26 O8 C25 C24 173.8(6) . . . . ?
C19 C24 C25 O8 68.6(6) . . . . ?

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

#==============================================================================
# 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 2126188'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-01-06 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                   12.0065(6)
_cell_length_b                   26.2353(11)
_cell_length_c                   10.1974(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.144(4)
_cell_angle_gamma                90.0000
_cell_volume                     3140.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8051
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      31.20
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.219
_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  0.715
_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            17561
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_theta_max         31.235
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8228
_reflns_number_gt                7454
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.711
_reflns_Friedel_fraction_full    0.886

#==============================================================================
# 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          0.0384
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0777
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8228
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0449P)²+1.3409P] 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         1.05
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3051 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(18)

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 0.34498(3) 0.38594(2) -0.06965(3) 0.03423(9) Uani 1 1 d . . . . .
Rh2 Rh 0.41732(3) 0.31380(2) 0.10710(3) 0.03329(8) Uani 1 1 d . . . . .
S1 S 0.16906(14) 0.38747(6) -0.0171(2) 0.0608(4) Uani 1 1 d . . . . .
S2 S 0.24436(12) 0.31014(6) 0.16709(16) 0.0540(3) Uani 1 1 d . . . . .
O1 O 0.1525(5) 0.4319(2) 0.0585(7) 0.0844(18) Uani 1 1 d . . . . .
O2 O 0.0813(9) 0.3632(5) -0.0935(11) 0.067(3) Uani 0.45 1 d . . P . .
O3 O 0.2393(5) 0.3356(3) 0.2876(5) 0.0667(14) Uani 0.86 1 d . . P . .
O4 O 0.1886(5) 0.2619(3) 0.1437(6) 0.0905(19) Uani 1 1 d . . . . .
O5 O 0.182(2) 0.3618(11) 0.149(3) 0.049(7) Uani 0.14 1 d . . P . .
O6 O 0.1429(6) 0.3354(3) 0.0459(9) 0.0542(18) Uani 0.55 1 d . . P . .
O7 O 0.7270(5) 0.5437(2) 0.0809(7) 0.0852(16) Uani 1 1 d . . . . .
O8 O 0.9084(5) 0.3909(2) 0.2852(6) 0.0809(16) Uani 1 1 d . . . . .
C1 C 0.4679(5) 0.4429(2) -0.1301(5) 0.0455(11) Uani 1 1 d . . . . .
C2 C 0.3580(6) 0.4655(2) -0.1404(6) 0.0507(13) Uani 1 1 d . . . . .
C3 C 0.2794(6) 0.4381(2) -0.2421(6) 0.0515(13) Uani 1 1 d . . . . .
C4 C 0.3415(6) 0.3983(2) -0.2894(5) 0.0509(13) Uani 1 1 d . . . . .
C5 C 0.4574(5) 0.4016(2) -0.2222(5) 0.0471(12) Uani 1 1 d . . . . .
C6 C 0.5757(6) 0.4633(3) -0.0468(7) 0.0596(16) Uani 1 1 d . . . . .
H6A H 0.6296 0.4355 -0.0228 0.072 Uiso 1 1 calc R U . . .
H6B H 0.5602 0.4774 0.0354 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3270(9) 0.5125(2) -0.0723(10) 0.074(2) Uani 1 1 d . . . . .
H7A H 0.3943 0.5266 -0.0163 0.089 Uiso 1 1 calc R U . . .
H7B H 0.2732 0.5039 -0.0183 0.089 Uiso 1 1 calc R U . . .
H7C H 0.2938 0.5371 -0.1388 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1576(7) 0.4519(3) -0.2948(9) 0.078(2) Uani 1 1 d . . . . .
H8A H 0.1527 0.4762 -0.3661 0.094 Uiso 1 1 calc R U . . .
H8B H 0.1265 0.4665 -0.2240 0.094 Uiso 1 1 calc R U . . .
H8C H 0.1153 0.4219 -0.3282 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2924(9) 0.3629(3) -0.4012(7) 0.081(2) Uani 1 1 d . . . . .
H9A H 0.2994 0.3777 -0.4851 0.097 Uiso 1 1 calc R U . . .
H9B H 0.2134 0.3570 -0.4016 0.097 Uiso 1 1 calc R U . . .
H9C H 0.3328 0.3311 -0.3888 0.097 Uiso 1 1 calc R U . . .
C10 C 0.5522(7) 0.3704(3) -0.2562(7) 0.0658(17) Uani 1 1 d . . . . .
H10A H 0.5262 0.3361 -0.2768 0.079 Uiso 1 1 calc R U . . .
H10B H 0.6157 0.3700 -0.1811 0.079 Uiso 1 1 calc R U . . .
H10C H 0.5754 0.3850 -0.3326 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6282(7) 0.5042(3) -0.1201(8) 0.0671(17) Uani 1 1 d . . . . .
H11A H 0.6388 0.4907 -0.2053 0.080 Uiso 1 1 calc R U . . .
H11B H 0.5764 0.5329 -0.1387 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7420(7) 0.5224(3) -0.0393(9) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.7945 0.4939 -0.0209 0.091 Uiso 1 1 calc R U . . .
H12B H 0.7741 0.5476 -0.0903 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8293(10) 0.5592(5) 0.1639(15) 0.122(4) Uani 1 1 d . . . . .
H13A H 0.8680 0.5301 0.2091 0.147 Uiso 1 1 calc R U . . .
H13B H 0.8136 0.5831 0.2290 0.147 Uiso 1 1 calc R U . . .
H13C H 0.8766 0.5751 0.1106 0.147 Uiso 1 1 calc R U . . .
C14 C 0.6093(4) 0.3046(2) 0.1587(5) 0.0421(10) Uani 1 1 d . . . . .
C15 C 0.5672(5) 0.3041(2) 0.2799(5) 0.0442(11) Uani 1 1 d . . . . .
C16 C 0.4946(5) 0.2612(2) 0.2746(5) 0.0458(11) Uani 1 1 d . . . . .
C17 C 0.4891(5) 0.2358(2) 0.1488(6) 0.0461(11) Uani 1 1 d . . . . .
C18 C 0.5622(5) 0.2621(2) 0.0783(5) 0.0433(10) Uani 1 1 d . . . . .
C19 C 0.6999(5) 0.3395(3) 0.1313(7) 0.0533(14) Uani 1 1 d . . . . .
H19A H 0.6938 0.3722 0.1736 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6893 0.3450 0.0354 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6023(7) 0.3388(3) 0.3978(7) 0.0663(17) Uani 1 1 d . . . . .
H20A H 0.5361 0.3551 0.4174 0.080 Uiso 1 1 calc R U . . .
H20B H 0.6537 0.3642 0.3774 0.080 Uiso 1 1 calc R U . . .
H20C H 0.6396 0.3193 0.4742 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4390(6) 0.2442(3) 0.3861(7) 0.0671(18) Uani 1 1 d . . . . .
H21A H 0.4080 0.2733 0.4232 0.081 Uiso 1 1 calc R U . . .
H21B H 0.4946 0.2280 0.4549 0.081 Uiso 1 1 calc R U . . .
H21C H 0.3790 0.2206 0.3516 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4286(8) 0.1867(2) 0.1105(11) 0.0703(19) Uani 1 1 d . . . . .
H22A H 0.4296 0.1789 0.0188 0.084 Uiso 1 1 calc R U . . .
H22B H 0.3512 0.1895 0.1208 0.084 Uiso 1 1 calc R U . . .
H22C H 0.4662 0.1599 0.1674 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5901(6) 0.2454(3) -0.0515(6) 0.0600(16) Uani 1 1 d . . . . .
H23A H 0.5333 0.2218 -0.0954 0.072 Uiso 1 1 calc R U . . .
H23B H 0.6634 0.2292 -0.0342 0.072 Uiso 1 1 calc R U . . .
H23C H 0.5913 0.2746 -0.1081 0.072 Uiso 1 1 calc R U . . .
C24 C 0.8192(5) 0.3167(3) 0.1856(7) 0.0571(14) Uani 1 1 d . . . . .
H24A H 0.8225 0.3042 0.2758 0.069 Uiso 1 1 calc R U . . .
H24B H 0.8300 0.2878 0.1302 0.069 Uiso 1 1 calc R U . . .
C25 C 0.9148(5) 0.3537(3) 0.1885(8) 0.0645(17) Uani 1 1 d . . . . .
H25A H 0.9873 0.3361 0.2112 0.077 Uiso 1 1 calc R U . . .
H25B H 0.9082 0.3694 0.1012 0.077 Uiso 1 1 calc R U . . .
C26 C 1.0012(8) 0.4244(4) 0.3053(12) 0.096(3) Uani 1 1 d . . . . .
H26A H 1.0706 0.4055 0.3332 0.115 Uiso 1 1 calc R U . . .
H26B H 0.9940 0.4488 0.3735 0.115 Uiso 1 1 calc R U . . .
H26C H 1.0026 0.4420 0.2231 0.115 Uiso 1 1 calc R U . . .
C27 C 0.4103(6) 0.3912(2) 0.1307(6) 0.0434(12) Uani 1 1 d . . . . .
H27A H 0.3573 0.4028 0.1841 0.052 Uiso 1 1 calc R U . . .
H27B H 0.4836 0.4081 0.1551 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3280(6) 0.30859(19) -0.0873(6) 0.0425(12) Uani 1 1 d . . . . .
H28A H 0.3686 0.2928 -0.1494 0.051 Uiso 1 1 calc R U . . .
H28B H 0.2507 0.2959 -0.0982 0.051 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 2.033(6) . ?
Rh1 C28 2.044(5) . ?
Rh1 C2 2.224(5) . ?
Rh1 C3 2.237(6) . ?
Rh1 C4 2.256(5) . ?
Rh1 C1 2.276(5) . ?
Rh1 S1 2.2862(15) . ?
Rh1 C5 2.301(5) . ?
Rh1 Rh2 2.6317(5) . ?
Rh2 C27 2.048(5) . ?
Rh2 C28 2.051(6) . ?
Rh2 C17 2.227(5) . ?
Rh2 C16 2.239(5) . ?
Rh2 C15 2.253(5) . ?
Rh2 C14 2.267(5) . ?
Rh2 C18 2.273(5) . ?
Rh2 S2 2.2871(14) . ?
S1 O2 1.333(11) . ?
S1 O1 1.433(6) . ?
S1 O6 1.569(8) . ?
S1 O5 1.79(3) . ?
S2 O3 1.411(6) . ?
S2 O4 1.427(7) . ?
S2 O5 1.54(2) . ?
S2 O6 1.679(8) . ?
O2 O6 1.630(14) . ?
O3 O5 1.59(3) . ?
O5 O6 1.26(4) . ?
O7 C12 1.393(11) . ?
O7 C13 1.398(12) . ?
O8 C26 1.401(10) . ?
O8 C25 1.402(9) . ?
C1 C5 1.423(7) . ?
C1 C2 1.430(9) . ?
C1 C6 1.489(9) . ?
C2 C3 1.440(9) . ?
C2 C7 1.501(9) . ?
C3 C4 1.423(9) . ?
C3 C8 1.493(10) . ?
C4 C5 1.419(9) . ?
C4 C9 1.493(9) . ?
C5 C10 1.502(9) . ?
C6 C11 1.519(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 1.516(11) . ?
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 1.429(8) . ?
C14 C15 1.430(7) . ?
C14 C19 1.492(8) . ?
C15 C16 1.417(8) . ?
C15 C20 1.495(8) . ?
C16 C17 1.435(8) . ?
C16 C21 1.503(8) . ?
C17 C18 1.426(8) . ?
C17 C22 1.490(9) . ?
C18 C23 1.497(8) . ?
C19 C24 1.544(8) . ?
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 1.498(9) . ?
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 99.5(2) . . ?
C27 Rh1 C2 102.9(2) . . ?
C28 Rh1 C2 156.3(2) . . ?
C27 Rh1 C3 138.3(2) . . ?
C28 Rh1 C3 121.7(2) . . ?
C2 Rh1 C3 37.7(2) . . ?
C27 Rh1 C4 155.7(2) . . ?
C28 Rh1 C4 94.3(2) . . ?
C2 Rh1 C4 62.0(2) . . ?
C3 Rh1 C4 36.9(2) . . ?
C27 Rh1 C1 95.3(2) . . ?
C28 Rh1 C1 133.4(2) . . ?
C2 Rh1 C1 37.0(2) . . ?
C3 Rh1 C1 61.7(2) . . ?
C4 Rh1 C1 60.9(2) . . ?
C27 Rh1 S1 86.74(19) . . ?
C28 Rh1 S1 87.6(2) . . ?
C2 Rh1 S1 101.02(17) . . ?
C3 Rh1 S1 89.08(18) . . ?
C4 Rh1 S1 113.91(18) . . ?
C1 Rh1 S1 137.39(15) . . ?
C27 Rh1 C5 120.7(2) . . ?
C28 Rh1 C5 100.3(2) . . ?
C2 Rh1 C5 61.4(2) . . ?
C3 Rh1 C5 61.2(2) . . ?
C4 Rh1 C5 36.3(2) . . ?
C1 Rh1 C5 36.22(18) . . ?
S1 Rh1 C5 149.07(16) . . ?
C27 Rh1 Rh2 50.08(15) . . ?
C28 Rh1 Rh2 50.12(16) . . ?
C2 Rh1 Rh2 149.45(17) . . ?
C3 Rh1 Rh2 171.60(18) . . ?
C4 Rh1 Rh2 135.92(16) . . ?
C1 Rh1 Rh2 121.24(15) . . ?
S1 Rh1 Rh2 92.30(5) . . ?
C5 Rh1 Rh2 115.80(15) . . ?
C27 Rh2 C28 98.8(2) . . ?
C27 Rh2 C17 155.9(2) . . ?
C28 Rh2 C17 103.1(2) . . ?
C27 Rh2 C16 122.8(2) . . ?
C28 Rh2 C16 138.2(2) . . ?
C17 Rh2 C16 37.5(2) . . ?
C27 Rh2 C15 93.8(2) . . ?
C28 Rh2 C15 156.6(2) . . ?
C17 Rh2 C15 62.2(2) . . ?
C16 Rh2 C15 36.8(2) . . ?
C27 Rh2 C14 98.2(2) . . ?
C28 Rh2 C14 121.1(2) . . ?
C17 Rh2 C14 61.6(2) . . ?
C16 Rh2 C14 61.3(2) . . ?
C15 Rh2 C14 36.88(19) . . ?
C27 Rh2 C18 131.2(2) . . ?
C28 Rh2 C18 95.4(2) . . ?
C17 Rh2 C18 36.9(2) . . ?
C16 Rh2 C18 61.7(2) . . ?
C15 Rh2 C18 61.73(19) . . ?
C14 Rh2 C18 36.7(2) . . ?
C27 Rh2 S2 87.01(18) . . ?
C28 Rh2 S2 86.33(19) . . ?
C17 Rh2 S2 104.28(16) . . ?
C16 Rh2 S2 91.39(15) . . ?
C15 Rh2 S2 114.03(15) . . ?
C14 Rh2 S2 150.42(14) . . ?
C18 Rh2 S2 140.56(15) . . ?
C27 Rh2 Rh1 49.60(16) . . ?
C28 Rh2 Rh1 49.88(14) . . ?
C17 Rh2 Rh1 148.28(15) . . ?
C16 Rh2 Rh1 171.66(16) . . ?
C15 Rh2 Rh1 135.32(14) . . ?
C14 Rh2 Rh1 114.10(14) . . ?
C18 Rh2 Rh1 119.46(13) . . ?
S2 Rh2 Rh1 91.49(4) . . ?
O2 S1 O1 121.4(7) . . ?
O2 S1 O6 67.8(6) . . ?
O1 S1 O6 115.2(4) . . ?
O2 S1 O5 105.8(12) . . ?
O1 S1 O5 78.1(10) . . ?
O6 S1 O5 43.4(11) . . ?
O2 S1 Rh1 120.7(6) . . ?
O1 S1 Rh1 112.3(3) . . ?
O6 S1 Rh1 110.8(3) . . ?
O5 S1 Rh1 108.2(8) . . ?
O3 S2 O4 117.4(4) . . ?
O3 S2 O5 65.3(12) . . ?
O4 S2 O5 124.1(12) . . ?
O3 S2 O6 107.3(4) . . ?
O4 S2 O6 89.1(4) . . ?
O5 S2 O6 45.9(13) . . ?
O3 S2 Rh2 114.9(3) . . ?
O4 S2 Rh2 114.4(3) . . ?
O5 S2 Rh2 112.0(9) . . ?
O6 S2 Rh2 110.2(3) . . ?
S1 O2 O6 63.0(5) . . ?
S2 O3 O5 61.2(11) . . ?
O6 O5 S2 72.9(15) . . ?
O6 O5 O3 121(2) . . ?
S2 O5 O3 53.5(9) . . ?
O6 O5 S1 58.7(12) . . ?
S2 O5 S1 113.0(16) . . ?
O3 O5 S1 159.2(15) . . ?
O5 O6 S1 77.9(12) . . ?
O5 O6 O2 120.0(14) . . ?
S1 O6 O2 49.2(5) . . ?
O5 O6 S2 61.2(12) . . ?
S1 O6 S2 117.9(5) . . ?
O2 O6 S2 160.8(6) . . ?
C12 O7 C13 113.0(8) . . ?
C26 O8 C25 112.4(6) . . ?
C5 C1 C2 108.3(5) . . ?
C5 C1 C6 126.6(6) . . ?
C2 C1 C6 124.8(5) . . ?
C5 C1 Rh1 72.8(3) . . ?
C2 C1 Rh1 69.5(3) . . ?
C6 C1 Rh1 128.0(4) . . ?
C1 C2 C3 107.6(5) . . ?
C1 C2 C7 128.4(6) . . ?
C3 C2 C7 123.7(7) . . ?
C1 C2 Rh1 73.5(3) . . ?
C3 C2 Rh1 71.7(3) . . ?
C7 C2 Rh1 125.5(4) . . ?
C4 C3 C2 107.4(5) . . ?
C4 C3 C8 126.8(7) . . ?
C2 C3 C8 125.6(7) . . ?
C4 C3 Rh1 72.3(3) . . ?
C2 C3 Rh1 70.7(3) . . ?
C8 C3 Rh1 126.0(5) . . ?
C5 C4 C3 108.8(5) . . ?
C5 C4 C9 126.6(7) . . ?
C3 C4 C9 124.4(7) . . ?
C5 C4 Rh1 73.6(3) . . ?
C3 C4 Rh1 70.8(3) . . ?
C9 C4 Rh1 126.2(5) . . ?
C4 C5 C1 107.9(5) . . ?
C4 C5 C10 124.8(6) . . ?
C1 C5 C10 127.0(6) . . ?
C4 C5 Rh1 70.2(3) . . ?
C1 C5 Rh1 70.9(3) . . ?
C10 C5 Rh1 129.8(4) . . ?
C1 C6 C11 111.9(6) . . ?
C1 C6 H6A 109.2 . . ?
C11 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C11 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
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 112.0(6) . . ?
C12 C11 H11A 109.2 . . ?
C6 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C6 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O7 C12 C11 109.7(6) . . ?
O7 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O7 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
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 108.6(5) . . ?
C18 C14 C19 126.0(5) . . ?
C15 C14 C19 124.9(5) . . ?
C18 C14 Rh2 71.9(3) . . ?
C15 C14 Rh2 71.0(3) . . ?
C19 C14 Rh2 129.6(4) . . ?
C16 C15 C14 107.5(5) . . ?
C16 C15 C20 125.4(6) . . ?
C14 C15 C20 126.7(6) . . ?
C16 C15 Rh2 71.1(3) . . ?
C14 C15 Rh2 72.1(3) . . ?
C20 C15 Rh2 127.1(4) . . ?
C15 C16 C17 108.4(5) . . ?
C15 C16 C21 125.1(6) . . ?
C17 C16 C21 126.4(6) . . ?
C15 C16 Rh2 72.1(3) . . ?
C17 C16 Rh2 70.8(3) . . ?
C21 C16 Rh2 125.5(4) . . ?
C18 C17 C16 107.9(5) . . ?
C18 C17 C22 127.2(6) . . ?
C16 C17 C22 124.4(6) . . ?
C18 C17 Rh2 73.3(3) . . ?
C16 C17 Rh2 71.7(3) . . ?
C22 C17 Rh2 126.7(5) . . ?
C17 C18 C14 107.5(5) . . ?
C17 C18 C23 125.5(5) . . ?
C14 C18 C23 126.9(5) . . ?
C17 C18 Rh2 69.8(3) . . ?
C14 C18 Rh2 71.4(3) . . ?
C23 C18 Rh2 127.4(4) . . ?
C14 C19 C24 110.7(5) . . ?
C14 C19 H19A 109.5 . . ?
C24 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C24 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
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 113.9(6) . . ?
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 108.1(5) . . ?
O8 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
O8 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
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 80.32(19) . . ?
Rh1 C27 H27A 115.2 . . ?
Rh2 C27 H27A 115.2 . . ?
Rh1 C27 H27B 115.2 . . ?
Rh2 C27 H27B 115.2 . . ?
H27A C27 H27B 112.2 . . ?
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 -106.8(6) . . . . ?
O5 S1 O2 O6 -21.3(9) . . . . ?
Rh1 S1 O2 O6 101.7(5) . . . . ?
O4 S2 O3 O5 -117.1(12) . . . . ?
O6 S2 O3 O5 -18.9(12) . . . . ?
Rh2 S2 O3 O5 104.0(11) . . . . ?
O3 S2 O5 O6 -154.4(13) . . . . ?
O4 S2 O5 O6 -47.0(14) . . . . ?
Rh2 S2 O5 O6 97.3(11) . . . . ?
O4 S2 O5 O3 107.5(10) . . . . ?
O6 S2 O5 O3 154.4(13) . . . . ?
Rh2 S2 O5 O3 -108.3(5) . . . . ?
O3 S2 O5 S1 162(2) . . . . ?
O4 S2 O5 S1 -90.9(15) . . . . ?
O6 S2 O5 S1 -43.9(13) . . . . ?
Rh2 S2 O5 S1 53(2) . . . . ?
S2 O3 O5 O6 28.9(13) . . . . ?
S2 O3 O5 S1 -55(6) . . . . ?
O2 S1 O5 O6 29.3(12) . . . . ?
O1 S1 O5 O6 148.8(11) . . . . ?
Rh1 S1 O5 O6 -101.3(10) . . . . ?
O2 S1 O5 S2 80.2(18) . . . . ?
O1 S1 O5 S2 -160(2) . . . . ?
O6 S1 O5 S2 50.9(15) . . . . ?
Rh1 S1 O5 S2 -50(2) . . . . ?
O2 S1 O5 O3 126(6) . . . . ?
O1 S1 O5 O3 -115(6) . . . . ?
O6 S1 O5 O3 96(6) . . . . ?
Rh1 S1 O5 O3 -5(7) . . . . ?
S2 O5 O6 S1 -131.6(8) . . . . ?
O3 O5 O6 S1 -155.6(17) . . . . ?
S2 O5 O6 O2 -158.0(8) . . . . ?
O3 O5 O6 O2 178.0(11) . . . . ?
S1 O5 O6 O2 -26.4(10) . . . . ?
O3 O5 O6 S2 -23.9(11) . . . . ?
S1 O5 O6 S2 131.6(8) . . . . ?
O2 S1 O6 O5 -149.5(13) . . . . ?
O1 S1 O6 O5 -34.1(12) . . . . ?
Rh1 S1 O6 O5 94.8(11) . . . . ?
O1 S1 O6 O2 115.4(7) . . . . ?
O5 S1 O6 O2 149.5(13) . . . . ?
Rh1 S1 O6 O2 -115.7(6) . . . . ?
O2 S1 O6 S2 162.7(9) . . . . ?
O1 S1 O6 S2 -81.9(6) . . . . ?
O5 S1 O6 S2 -47.8(11) . . . . ?
Rh1 S1 O6 S2 47.0(6) . . . . ?
S1 O2 O6 O5 35.0(14) . . . . ?
S1 O2 O6 S2 -53(3) . . . . ?
O3 S2 O6 O5 24.3(12) . . . . ?
O4 S2 O6 O5 142.7(12) . . . . ?
Rh2 S2 O6 O5 -101.5(12) . . . . ?
O3 S2 O6 S1 80.0(6) . . . . ?
O4 S2 O6 S1 -161.5(6) . . . . ?
O5 S2 O6 S1 55.8(12) . . . . ?
Rh2 S2 O6 S1 -45.7(6) . . . . ?
O3 S2 O6 O2 123(2) . . . . ?
O4 S2 O6 O2 -118(2) . . . . ?
O5 S2 O6 O2 99(3) . . . . ?
Rh2 S2 O6 O2 -2(3) . . . . ?
C5 C1 C2 C3 -1.1(6) . . . . ?
C6 C1 C2 C3 173.3(5) . . . . ?
Rh1 C1 C2 C3 -64.0(4) . . . . ?
C5 C1 C2 C7 -174.6(6) . . . . ?
C6 C1 C2 C7 -0.2(9) . . . . ?
Rh1 C1 C2 C7 122.5(7) . . . . ?
C5 C1 C2 Rh1 62.9(4) . . . . ?
C6 C1 C2 Rh1 -122.7(5) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C7 C2 C3 C4 175.7(6) . . . . ?
Rh1 C2 C3 C4 -63.4(4) . . . . ?
C1 C2 C3 C8 -173.8(6) . . . . ?
C7 C2 C3 C8 0.1(9) . . . . ?
Rh1 C2 C3 C8 121.0(6) . . . . ?
C1 C2 C3 Rh1 65.2(4) . . . . ?
C7 C2 C3 Rh1 -120.9(6) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C8 C3 C4 C5 173.7(6) . . . . ?
Rh1 C3 C4 C5 -64.2(4) . . . . ?
C2 C3 C4 C9 -176.4(6) . . . . ?
C8 C3 C4 C9 -0.8(10) . . . . ?
Rh1 C3 C4 C9 121.3(6) . . . . ?
C2 C3 C4 Rh1 62.4(4) . . . . ?
C8 C3 C4 Rh1 -122.1(6) . . . . ?
C3 C4 C5 C1 1.2(6) . . . . ?
C9 C4 C5 C1 175.5(6) . . . . ?
Rh1 C4 C5 C1 -61.3(4) . . . . ?
C3 C4 C5 C10 -172.3(5) . . . . ?
C9 C4 C5 C10 2.1(9) . . . . ?
Rh1 C4 C5 C10 125.3(6) . . . . ?
C3 C4 C5 Rh1 62.4(4) . . . . ?
C9 C4 C5 Rh1 -123.2(6) . . . . ?
C2 C1 C5 C4 0.0(6) . . . . ?
C6 C1 C5 C4 -174.3(5) . . . . ?
Rh1 C1 C5 C4 60.7(4) . . . . ?
C2 C1 C5 C10 173.2(5) . . . . ?
C6 C1 C5 C10 -1.0(9) . . . . ?
Rh1 C1 C5 C10 -126.0(6) . . . . ?
C2 C1 C5 Rh1 -60.8(4) . . . . ?
C6 C1 C5 Rh1 125.0(6) . . . . ?
C5 C1 C6 C11 88.5(8) . . . . ?
C2 C1 C6 C11 -84.8(8) . . . . ?
Rh1 C1 C6 C11 -175.0(5) . . . . ?
C1 C6 C11 C12 -176.1(6) . . . . ?
C13 O7 C12 C11 177.1(8) . . . . ?
C6 C11 C12 O7 -61.3(9) . . . . ?
C18 C14 C15 C16 0.2(6) . . . . ?
C19 C14 C15 C16 -171.8(5) . . . . ?
Rh2 C14 C15 C16 62.7(4) . . . . ?
C18 C14 C15 C20 174.2(6) . . . . ?
C19 C14 C15 C20 2.1(9) . . . . ?
Rh2 C14 C15 C20 -123.4(6) . . . . ?
C18 C14 C15 Rh2 -62.4(4) . . . . ?
C19 C14 C15 Rh2 125.6(5) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C20 C15 C16 C17 -175.5(6) . . . . ?
Rh2 C15 C16 C17 61.8(4) . . . . ?
C14 C15 C16 C21 175.4(5) . . . . ?
C20 C15 C16 C21 1.3(9) . . . . ?
Rh2 C15 C16 C21 -121.3(6) . . . . ?
C14 C15 C16 Rh2 -63.3(4) . . . . ?
C20 C15 C16 Rh2 122.7(6) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C21 C16 C17 C18 -174.6(5) . . . . ?
Rh2 C16 C17 C18 64.9(4) . . . . ?
C15 C16 C17 C22 174.9(6) . . . . ?
C21 C16 C17 C22 -1.9(9) . . . . ?
Rh2 C16 C17 C22 -122.4(6) . . . . ?
C15 C16 C17 Rh2 -62.7(4) . . . . ?
C21 C16 C17 Rh2 120.5(6) . . . . ?
C16 C17 C18 C14 -2.0(6) . . . . ?
C22 C17 C18 C14 -174.4(6) . . . . ?
Rh2 C17 C18 C14 61.8(4) . . . . ?
C16 C17 C18 C23 174.0(5) . . . . ?
C22 C17 C18 C23 1.5(9) . . . . ?
Rh2 C17 C18 C23 -122.2(5) . . . . ?
C16 C17 C18 Rh2 -63.8(4) . . . . ?
C22 C17 C18 Rh2 123.7(6) . . . . ?
C15 C14 C18 C17 1.1(6) . . . . ?
C19 C14 C18 C17 173.0(5) . . . . ?
Rh2 C14 C18 C17 -60.8(4) . . . . ?
C15 C14 C18 C23 -174.8(5) . . . . ?
C19 C14 C18 C23 -2.9(9) . . . . ?
Rh2 C14 C18 C23 123.3(5) . . . . ?
C15 C14 C18 Rh2 61.9(4) . . . . ?
C19 C14 C18 Rh2 -126.2(5) . . . . ?
C18 C14 C19 C24 -84.0(7) . . . . ?
C15 C14 C19 C24 86.6(7) . . . . ?
Rh2 C14 C19 C24 -179.8(4) . . . . ?
C14 C19 C24 C25 -167.7(6) . . . . ?
C26 O8 C25 C24 173.9(7) . . . . ?
C19 C24 C25 O8 67.8(8) . . . . ?

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

#==============================================================================
# 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 2126187'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-01-06 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                   12.0170(5)
_cell_length_b                   26.3115(11)
_cell_length_c                   10.1716(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.509(4)
_cell_angle_gamma                90.0000
_cell_volume                     3139.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7661
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      30.41
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    1.219
_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  0.790
_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            17546
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_theta_max         31.165
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.749
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7597
_reflns_number_gt                6869
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_max     0.602
_reflns_Friedel_fraction_full    0.771

#==============================================================================
# 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          0.0375
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0763
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7597
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0485P)²+0.8455P] 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         0.99
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2556 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 0.31521(3) 0.38553(2) 0.43241(3) 0.03556(9) Uani 1 1 d . . . . .
Rh2 Rh 0.38706(3) 0.31349(2) 0.60974(3) 0.03352(8) Uani 1 1 d . . . . .
S1 S 0.13651(12) 0.38894(6) 0.47594(19) 0.0577(4) Uani 1 1 d . . . . .
S2 S 0.21587(12) 0.30732(6) 0.67170(16) 0.0498(3) Uani 1 1 d . . . . .
O1 O 0.1224(5) 0.4336(2) 0.5536(7) 0.0886(19) Uani 1 1 d . . . . .
O2 O 0.0500(14) 0.3647(9) 0.405(2) 0.068(5) Uani 0.26 1 d . . P . .
O3 O 0.2087(5) 0.3328(3) 0.7890(6) 0.0638(14) Uani 0.79 1 d . . P . .
O4 O 0.1659(4) 0.2581(2) 0.6525(5) 0.0703(13) Uani 1 1 d . . . . .
O5 O 0.1542(16) 0.3629(8) 0.652(2) 0.053(5) Uani 0.21 1 d . . P . .
O6 O 0.1141(4) 0.3356(2) 0.5465(6) 0.0546(13) Uani 0.74 1 d . . P . .
O7 O 0.6985(5) 0.5434(2) 0.5863(7) 0.0875(17) Uani 1 1 d . . . . .
O8 O 0.8783(4) 0.3918(2) 0.7859(7) 0.0836(16) Uani 1 1 d . . . . .
C1 C 0.4395(5) 0.4423(2) 0.3735(5) 0.0476(11) Uani 1 1 d . . . . .
C2 C 0.3297(6) 0.4648(2) 0.3613(6) 0.0518(13) Uani 1 1 d . . . . .
C3 C 0.2514(6) 0.4378(2) 0.2582(7) 0.0548(13) Uani 1 1 d . . . . .
C4 C 0.3132(5) 0.3981(2) 0.2117(5) 0.0516(13) Uani 1 1 d . . . . .
C5 C 0.4299(5) 0.4011(2) 0.2809(5) 0.0493(12) Uani 1 1 d . . . . .
C6 C 0.5481(6) 0.4620(3) 0.4584(7) 0.0593(15) Uani 1 1 d . . . . .
H6A H 0.6021 0.4343 0.4808 0.071 Uiso 1 1 calc R U . . .
H6B H 0.5334 0.4755 0.5418 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3012(10) 0.5116(2) 0.4304(10) 0.080(2) Uani 1 1 d . . . . .
H7A H 0.3671 0.5227 0.4952 0.096 Uiso 1 1 calc R U . . .
H7B H 0.2405 0.5043 0.4752 0.096 Uiso 1 1 calc R U . . .
H7C H 0.2776 0.5380 0.3650 0.096 Uiso 1 1 calc R U . . .
C8 C 0.1300(7) 0.4521(4) 0.2038(8) 0.080(2) Uani 1 1 d . . . . .
H8A H 0.0856 0.4220 0.1782 0.096 Uiso 1 1 calc R U . . .
H8B H 0.1252 0.4736 0.1264 0.096 Uiso 1 1 calc R U . . .
H8C H 0.1012 0.4700 0.2716 0.096 Uiso 1 1 calc R U . . .
C9 C 0.2657(8) 0.3630(3) 0.0982(7) 0.079(2) Uani 1 1 d . . . . .
H9A H 0.2658 0.3796 0.0142 0.095 Uiso 1 1 calc R U . . .
H9B H 0.1891 0.3540 0.1018 0.095 Uiso 1 1 calc R U . . .
H9C H 0.3117 0.3329 0.1056 0.095 Uiso 1 1 calc R U . . .
C10 C 0.5245(7) 0.3704(3) 0.2473(7) 0.0679(18) Uani 1 1 d . . . . .
H10A H 0.4988 0.3362 0.2263 0.081 Uiso 1 1 calc R U . . .
H10B H 0.5881 0.3701 0.3230 0.081 Uiso 1 1 calc R U . . .
H10C H 0.5474 0.3851 0.1710 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5998(6) 0.5036(3) 0.3860(8) 0.0664(17) Uani 1 1 d . . . . .
H11A H 0.6088 0.4908 0.2995 0.080 Uiso 1 1 calc R U . . .
H11B H 0.5477 0.5322 0.3692 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7127(7) 0.5215(3) 0.4643(9) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.7652 0.4931 0.4831 0.094 Uiso 1 1 calc R U . . .
H12B H 0.7443 0.5464 0.4123 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8006(9) 0.5595(5) 0.6704(15) 0.123(4) Uani 1 1 d . . . . .
H13A H 0.8320 0.5323 0.7299 0.147 Uiso 1 1 calc R U . . .
H13B H 0.7860 0.5882 0.7224 0.147 Uiso 1 1 calc R U . . .
H13C H 0.8538 0.5689 0.6166 0.147 Uiso 1 1 calc R U . . .
C14 C 0.5800(4) 0.3051(2) 0.6623(5) 0.0424(10) Uani 1 1 d . . . . .
C15 C 0.5331(4) 0.2623(2) 0.5814(5) 0.0442(10) Uani 1 1 d . . . . .
C16 C 0.4601(4) 0.2362(2) 0.6524(6) 0.0467(11) Uani 1 1 d . . . . .
C17 C 0.4658(5) 0.2618(2) 0.7788(6) 0.0477(12) Uani 1 1 d . . . . .
C18 C 0.5392(4) 0.3046(2) 0.7824(5) 0.0432(10) Uani 1 1 d . . . . .
C19 C 0.6695(5) 0.3395(3) 0.6327(6) 0.0529(14) Uani 1 1 d . . . . .
H19A H 0.6634 0.3725 0.6729 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6586 0.3440 0.5361 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5600(6) 0.2456(3) 0.4515(7) 0.0618(16) Uani 1 1 d . . . . .
H20A H 0.6276 0.2250 0.4696 0.074 Uiso 1 1 calc R U . . .
H20B H 0.5722 0.2749 0.4001 0.074 Uiso 1 1 calc R U . . .
H20C H 0.4975 0.2261 0.4013 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4023(7) 0.1867(2) 0.6168(10) 0.0700(19) Uani 1 1 d . . . . .
H21A H 0.4094 0.1769 0.5280 0.084 Uiso 1 1 calc R U . . .
H21B H 0.3232 0.1898 0.6189 0.084 Uiso 1 1 calc R U . . .
H21C H 0.4371 0.1613 0.6804 0.084 Uiso 1 1 calc R U . . .
C22 C 0.4135(6) 0.2451(3) 0.8924(7) 0.0676(18) Uani 1 1 d . . . . .
H22A H 0.3731 0.2731 0.9209 0.081 Uiso 1 1 calc R U . . .
H22B H 0.4723 0.2339 0.9663 0.081 Uiso 1 1 calc R U . . .
H22C H 0.3614 0.2176 0.8629 0.081 Uiso 1 1 calc R U . . .
C23 C 0.5731(6) 0.3399(3) 0.9002(6) 0.0656(17) Uani 1 1 d . . . . .
H23A H 0.6153 0.3214 0.9762 0.079 Uiso 1 1 calc R U . . .
H23B H 0.5059 0.3541 0.9224 0.079 Uiso 1 1 calc R U . . .
H23C H 0.6196 0.3667 0.8774 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7893(5) 0.3170(3) 0.6894(7) 0.0587(15) Uani 1 1 d . . . . .
H24A H 0.7932 0.3056 0.7810 0.070 Uiso 1 1 calc R U . . .
H24B H 0.8001 0.2875 0.6362 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8841(5) 0.3540(3) 0.6890(8) 0.0672(17) Uani 1 1 d . . . . .
H25A H 0.9571 0.3368 0.7113 0.081 Uiso 1 1 calc R U . . .
H25B H 0.8757 0.3693 0.6006 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9706(8) 0.4249(4) 0.8035(12) 0.100(3) Uani 1 1 d . . . . .
H26A H 1.0401 0.4061 0.8328 0.120 Uiso 1 1 calc R U . . .
H26B H 0.9640 0.4499 0.8701 0.120 Uiso 1 1 calc R U . . .
H26C H 0.9716 0.4415 0.7197 0.120 Uiso 1 1 calc R U . . .
C27 C 0.3781(5) 0.39076(19) 0.6336(5) 0.0430(12) Uani 1 1 d . . . . .
H27A H 0.3241 0.4020 0.6858 0.052 Uiso 1 1 calc R U . . .
H27B H 0.4510 0.4079 0.6598 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2979(5) 0.30864(18) 0.4151(6) 0.0418(11) Uani 1 1 d . . . . .
H28A H 0.3383 0.2928 0.3530 0.050 Uiso 1 1 calc R U . . .
H28B H 0.2205 0.2961 0.4036 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 C27 2.027(5) . ?
Rh1 C28 2.038(5) . ?
Rh1 C2 2.227(5) . ?
Rh1 C3 2.243(6) . ?
Rh1 C4 2.264(5) . ?
Rh1 C1 2.283(5) . ?
Rh1 S1 2.2863(14) . ?
Rh1 C5 2.315(5) . ?
Rh1 Rh2 2.6302(5) . ?
Rh2 C28 2.041(5) . ?
Rh2 C27 2.053(5) . ?
Rh2 C16 2.221(5) . ?
Rh2 C17 2.236(5) . ?
Rh2 C18 2.257(5) . ?
Rh2 C14 2.274(5) . ?
Rh2 C15 2.279(5) . ?
Rh2 S2 2.2841(13) . ?
S1 O2 1.297(18) . ?
S1 O1 1.447(6) . ?
S1 O6 1.626(6) . ?
S1 O5 1.88(2) . ?
S2 O3 1.388(6) . ?
S2 O4 1.423(5) . ?
S2 O5 1.631(19) . ?
S2 O6 1.731(6) . ?
O2 O6 1.66(2) . ?
O3 O5 1.61(2) . ?
O5 O6 1.29(2) . ?
O7 C13 1.400(11) . ?
O7 C12 1.412(11) . ?
O8 C26 1.391(10) . ?
O8 C25 1.413(9) . ?
C1 C5 1.426(7) . ?
C1 C2 1.426(8) . ?
C1 C6 1.493(9) . ?
C2 C3 1.436(10) . ?
C2 C7 1.495(9) . ?
C3 C4 1.421(9) . ?
C3 C8 1.492(10) . ?
C4 C5 1.429(9) . ?
C4 C9 1.491(9) . ?
C5 C10 1.493(9) . ?
C6 C11 1.524(8) . ?
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 1.494(11) . ?
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 1.411(7) . ?
C14 C15 1.436(8) . ?
C14 C19 1.485(8) . ?
C15 C16 1.429(8) . ?
C15 C20 1.493(8) . ?
C16 C17 1.440(8) . ?
C16 C21 1.482(8) . ?
C17 C18 1.426(8) . ?
C17 C22 1.496(8) . ?
C18 C23 1.501(8) . ?
C19 C24 1.547(8) . ?
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 1.500(9) . ?
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 99.4(2) . . ?
C27 Rh1 C2 103.1(2) . . ?
C28 Rh1 C2 156.3(2) . . ?
C27 Rh1 C3 138.2(2) . . ?
C28 Rh1 C3 122.0(2) . . ?
C2 Rh1 C3 37.5(2) . . ?
C27 Rh1 C4 155.9(2) . . ?
C28 Rh1 C4 94.6(2) . . ?
C2 Rh1 C4 61.7(2) . . ?
C3 Rh1 C4 36.8(2) . . ?
C27 Rh1 C1 95.7(2) . . ?
C28 Rh1 C1 133.5(2) . . ?
C2 Rh1 C1 36.8(2) . . ?
C3 Rh1 C1 61.5(2) . . ?
C4 Rh1 C1 60.8(2) . . ?
C27 Rh1 S1 87.84(18) . . ?
C28 Rh1 S1 88.45(18) . . ?
C2 Rh1 S1 99.74(16) . . ?
C3 Rh1 S1 87.38(17) . . ?
C4 Rh1 S1 112.18(17) . . ?
C1 Rh1 S1 136.10(15) . . ?
C27 Rh1 C5 121.0(2) . . ?
C28 Rh1 C5 100.5(2) . . ?
C2 Rh1 C5 61.2(2) . . ?
C3 Rh1 C5 61.1(2) . . ?
C4 Rh1 C5 36.3(2) . . ?
C1 Rh1 C5 36.12(18) . . ?
S1 Rh1 C5 147.29(16) . . ?
C27 Rh1 Rh2 50.30(15) . . ?
C28 Rh1 Rh2 49.91(15) . . ?
C2 Rh1 Rh2 149.39(17) . . ?
C3 Rh1 Rh2 171.49(19) . . ?
C4 Rh1 Rh2 135.76(16) . . ?
C1 Rh1 Rh2 121.03(15) . . ?
S1 Rh1 Rh2 94.48(4) . . ?
C5 Rh1 Rh2 115.42(15) . . ?
C28 Rh2 C27 98.4(2) . . ?
C28 Rh2 C16 103.6(2) . . ?
C27 Rh2 C16 155.9(2) . . ?
C28 Rh2 C17 138.9(2) . . ?
C27 Rh2 C17 122.4(2) . . ?
C16 Rh2 C17 37.7(2) . . ?
C28 Rh2 C18 156.2(2) . . ?
C27 Rh2 C18 93.8(2) . . ?
C16 Rh2 C18 62.18(19) . . ?
C17 Rh2 C18 37.0(2) . . ?
C28 Rh2 C14 121.1(2) . . ?
C27 Rh2 C14 98.3(2) . . ?
C16 Rh2 C14 61.70(19) . . ?
C17 Rh2 C14 61.3(2) . . ?
C18 Rh2 C14 36.30(19) . . ?
C28 Rh2 C15 95.6(2) . . ?
C27 Rh2 C15 131.4(2) . . ?
C16 Rh2 C15 37.0(2) . . ?
C17 Rh2 C15 61.9(2) . . ?
C18 Rh2 C15 61.36(19) . . ?
C14 Rh2 C15 36.8(2) . . ?
C28 Rh2 S2 87.02(18) . . ?
C27 Rh2 S2 87.95(17) . . ?
C16 Rh2 S2 102.84(15) . . ?
C17 Rh2 S2 90.05(15) . . ?
C18 Rh2 S2 113.85(14) . . ?
C14 Rh2 S2 149.48(14) . . ?
C15 Rh2 S2 139.22(15) . . ?
C28 Rh2 Rh1 49.79(14) . . ?
C27 Rh2 Rh1 49.43(15) . . ?
C16 Rh2 Rh1 148.36(15) . . ?
C17 Rh2 Rh1 170.93(16) . . ?
C18 Rh2 Rh1 134.36(14) . . ?
C14 Rh2 Rh1 113.43(13) . . ?
C15 Rh2 Rh1 119.10(13) . . ?
S2 Rh2 Rh1 93.37(4) . . ?
O2 S1 O1 121.9(10) . . ?
O2 S1 O6 68.3(10) . . ?
O1 S1 O6 114.2(4) . . ?
O2 S1 O5 105.1(11) . . ?
O1 S1 O5 77.3(7) . . ?
O6 S1 O5 42.4(7) . . ?
O2 S1 Rh1 123.2(9) . . ?
O1 S1 Rh1 111.3(3) . . ?
O6 S1 Rh1 107.7(2) . . ?
O5 S1 Rh1 104.6(5) . . ?
O3 S2 O4 117.1(4) . . ?
O3 S2 O5 64.0(8) . . ?
O4 S2 O5 129.2(8) . . ?
O3 S2 O6 105.1(4) . . ?
O4 S2 O6 94.6(3) . . ?
O5 S2 O6 45.1(8) . . ?
O3 S2 Rh2 115.5(3) . . ?
O4 S2 Rh2 113.9(2) . . ?
O5 S2 Rh2 108.3(6) . . ?
O6 S2 Rh2 107.56(18) . . ?
S1 O2 O6 65.2(8) . . ?
S2 O3 O5 65.3(7) . . ?
O6 O5 O3 116.9(15) . . ?
O6 O5 S2 71.5(10) . . ?
O3 O5 S2 50.6(7) . . ?
O6 O5 S1 58.0(8) . . ?
O3 O5 S1 160.1(10) . . ?
S2 O5 S1 113.5(10) . . ?
O5 O6 S1 79.5(9) . . ?
O5 O6 O2 118.7(13) . . ?
S1 O6 O2 46.4(7) . . ?
O5 O6 S2 63.4(9) . . ?
S1 O6 S2 122.5(3) . . ?
O2 O6 S2 162.7(7) . . ?
C13 O7 C12 113.8(8) . . ?
C26 O8 C25 111.8(6) . . ?
C5 C1 C2 108.5(5) . . ?
C5 C1 C6 125.6(6) . . ?
C2 C1 C6 125.6(5) . . ?
C5 C1 Rh1 73.1(3) . . ?
C2 C1 Rh1 69.4(3) . . ?
C6 C1 Rh1 127.9(4) . . ?
C1 C2 C3 107.8(5) . . ?
C1 C2 C7 127.1(7) . . ?
C3 C2 C7 124.8(7) . . ?
C1 C2 Rh1 73.7(3) . . ?
C3 C2 Rh1 71.9(3) . . ?
C7 C2 Rh1 125.3(4) . . ?
C4 C3 C2 107.5(5) . . ?
C4 C3 C8 127.0(7) . . ?
C2 C3 C8 125.4(7) . . ?
C4 C3 Rh1 72.4(3) . . ?
C2 C3 Rh1 70.6(3) . . ?
C8 C3 Rh1 126.0(5) . . ?
C3 C4 C5 108.8(5) . . ?
C3 C4 C9 125.0(7) . . ?
C5 C4 C9 125.9(6) . . ?
C3 C4 Rh1 70.8(3) . . ?
C5 C4 Rh1 73.8(3) . . ?
C9 C4 Rh1 126.7(5) . . ?
C1 C5 C4 107.4(5) . . ?
C1 C5 C10 127.3(6) . . ?
C4 C5 C10 124.9(5) . . ?
C1 C5 Rh1 70.7(3) . . ?
C4 C5 Rh1 69.9(3) . . ?
C10 C5 Rh1 130.5(4) . . ?
C1 C6 C11 111.5(6) . . ?
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 112.8(6) . . ?
C12 C11 H11A 109.0 . . ?
C6 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O7 C12 C11 109.2(6) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
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 108.7(5) . . ?
C18 C14 C19 125.8(5) . . ?
C15 C14 C19 124.9(5) . . ?
C18 C14 Rh2 71.2(3) . . ?
C15 C14 Rh2 71.8(3) . . ?
C19 C14 Rh2 129.8(4) . . ?
C16 C15 C14 107.2(4) . . ?
C16 C15 C20 125.5(6) . . ?
C14 C15 C20 127.2(5) . . ?
C16 C15 Rh2 69.3(3) . . ?
C14 C15 Rh2 71.4(3) . . ?
C20 C15 Rh2 127.3(4) . . ?
C15 C16 C17 108.1(5) . . ?
C15 C16 C21 127.3(6) . . ?
C17 C16 C21 123.9(6) . . ?
C15 C16 Rh2 73.7(3) . . ?
C17 C16 Rh2 71.7(3) . . ?
C21 C16 Rh2 127.8(4) . . ?
C18 C17 C16 107.5(5) . . ?
C18 C17 C22 125.0(6) . . ?
C16 C17 C22 127.3(6) . . ?
C18 C17 Rh2 72.3(3) . . ?
C16 C17 Rh2 70.6(3) . . ?
C22 C17 Rh2 126.4(4) . . ?
C14 C18 C17 108.4(5) . . ?
C14 C18 C23 126.9(6) . . ?
C17 C18 C23 124.6(5) . . ?
C14 C18 Rh2 72.5(3) . . ?
C17 C18 Rh2 70.7(3) . . ?
C23 C18 Rh2 126.2(4) . . ?
C14 C19 C24 110.3(5) . . ?
C14 C19 H19A 109.6 . . ?
C24 C19 H19A 109.6 . . ?
C14 C19 H19B 109.6 . . ?
C24 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
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(6) . . ?
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 107.7(5) . . ?
O8 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
O8 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
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 80.28(18) . . ?
Rh1 C27 H27A 115.2 . . ?
Rh2 C27 H27A 115.2 . . ?
Rh1 C27 H27B 115.2 . . ?
Rh2 C27 H27B 115.2 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.31(19) . . ?
Rh1 C28 H28A 115.2 . . ?
Rh2 C28 H28A 115.2 . . ?
Rh1 C28 H28B 115.2 . . ?
Rh2 C28 H28B 115.2 . . ?
H28A C28 H28B 112.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 O2 O6 -105.8(8) . . . . ?
O5 S1 O2 O6 -21.7(8) . . . . ?
Rh1 S1 O2 O6 97.5(7) . . . . ?
O4 S2 O3 O5 -122.7(8) . . . . ?
O6 S2 O3 O5 -19.4(8) . . . . ?
Rh2 S2 O3 O5 98.9(8) . . . . ?
S2 O3 O5 O6 28.7(9) . . . . ?
S2 O3 O5 S1 -41(4) . . . . ?
O3 S2 O5 O6 -153.2(9) . . . . ?
O4 S2 O5 O6 -48.3(10) . . . . ?
Rh2 S2 O5 O6 96.8(7) . . . . ?
O4 S2 O5 O3 104.9(8) . . . . ?
O6 S2 O5 O3 153.2(9) . . . . ?
Rh2 S2 O5 O3 -110.0(4) . . . . ?
O3 S2 O5 S1 165.8(14) . . . . ?
O4 S2 O5 S1 -89.3(10) . . . . ?
O6 S2 O5 S1 -41.1(8) . . . . ?
Rh2 S2 O5 S1 55.8(12) . . . . ?
O2 S1 O5 O6 30.6(12) . . . . ?
O1 S1 O5 O6 150.5(8) . . . . ?
Rh1 S1 O5 O6 -100.4(6) . . . . ?
O2 S1 O5 O3 112(4) . . . . ?
O1 S1 O5 O3 -128(4) . . . . ?
O6 S1 O5 O3 81(4) . . . . ?
Rh1 S1 O5 O3 -19(5) . . . . ?
O2 S1 O5 S2 77.8(15) . . . . ?
O1 S1 O5 S2 -162.2(12) . . . . ?
O6 S1 O5 S2 47.2(9) . . . . ?
Rh1 S1 O5 S2 -53.2(12) . . . . ?
O3 O5 O6 S1 -157.8(11) . . . . ?
S2 O5 O6 S1 -134.8(5) . . . . ?
O3 O5 O6 O2 176.3(10) . . . . ?
S2 O5 O6 O2 -160.6(8) . . . . ?
S1 O5 O6 O2 -25.9(9) . . . . ?
O3 O5 O6 S2 -23.0(7) . . . . ?
S1 O5 O6 S2 134.8(5) . . . . ?
O2 S1 O6 O5 -148.1(13) . . . . ?
O1 S1 O6 O5 -31.7(9) . . . . ?
Rh1 S1 O6 O5 92.5(8) . . . . ?
O1 S1 O6 O2 116.4(11) . . . . ?
O5 S1 O6 O2 148.1(13) . . . . ?
Rh1 S1 O6 O2 -119.4(10) . . . . ?
O2 S1 O6 S2 163.0(11) . . . . ?
O1 S1 O6 S2 -80.6(5) . . . . ?
O5 S1 O6 S2 -48.8(8) . . . . ?
Rh1 S1 O6 S2 43.6(5) . . . . ?
S1 O2 O6 O5 36.3(13) . . . . ?
S1 O2 O6 S2 -56(3) . . . . ?
O3 S2 O6 O5 24.9(9) . . . . ?
O4 S2 O6 O5 144.5(9) . . . . ?
Rh2 S2 O6 O5 -98.6(8) . . . . ?
O3 S2 O6 S1 80.8(5) . . . . ?
O4 S2 O6 S1 -159.6(5) . . . . ?
O5 S2 O6 S1 55.9(9) . . . . ?
Rh2 S2 O6 S1 -42.7(5) . . . . ?
O3 S2 O6 O2 126(3) . . . . ?
O4 S2 O6 O2 -114(3) . . . . ?
O5 S2 O6 O2 101(3) . . . . ?
Rh2 S2 O6 O2 3(3) . . . . ?
C5 C1 C2 C3 -1.1(6) . . . . ?
C6 C1 C2 C3 173.1(5) . . . . ?
Rh1 C1 C2 C3 -64.3(4) . . . . ?
C5 C1 C2 C7 -174.6(6) . . . . ?
C6 C1 C2 C7 -0.4(9) . . . . ?
Rh1 C1 C2 C7 122.2(6) . . . . ?
C5 C1 C2 Rh1 63.1(4) . . . . ?
C6 C1 C2 Rh1 -122.6(5) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C7 C2 C3 C4 175.7(6) . . . . ?
Rh1 C2 C3 C4 -63.5(4) . . . . ?
C1 C2 C3 C8 -173.6(6) . . . . ?
C7 C2 C3 C8 0.1(10) . . . . ?
Rh1 C2 C3 C8 120.9(6) . . . . ?
C1 C2 C3 Rh1 65.5(4) . . . . ?
C7 C2 C3 Rh1 -120.8(6) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C8 C3 C4 C5 173.4(6) . . . . ?
Rh1 C3 C4 C5 -64.4(4) . . . . ?
C2 C3 C4 C9 -175.7(6) . . . . ?
C8 C3 C4 C9 -0.3(10) . . . . ?
Rh1 C3 C4 C9 121.9(6) . . . . ?
C2 C3 C4 Rh1 62.4(4) . . . . ?
C8 C3 C4 Rh1 -122.2(6) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C6 C1 C5 C4 -174.4(5) . . . . ?
Rh1 C1 C5 C4 60.6(4) . . . . ?
C2 C1 C5 C10 172.4(6) . . . . ?
C6 C1 C5 C10 -1.8(9) . . . . ?
Rh1 C1 C5 C10 -126.8(6) . . . . ?
C2 C1 C5 Rh1 -60.8(3) . . . . ?
C6 C1 C5 Rh1 125.0(5) . . . . ?
C3 C4 C5 C1 1.4(6) . . . . ?
C9 C4 C5 C1 175.0(6) . . . . ?
Rh1 C4 C5 C1 -61.2(4) . . . . ?
C3 C4 C5 C10 -171.4(6) . . . . ?
C9 C4 C5 C10 2.2(10) . . . . ?
Rh1 C4 C5 C10 126.0(6) . . . . ?
C3 C4 C5 Rh1 62.5(4) . . . . ?
C9 C4 C5 Rh1 -123.9(6) . . . . ?
C5 C1 C6 C11 89.8(8) . . . . ?
C2 C1 C6 C11 -83.4(8) . . . . ?
Rh1 C1 C6 C11 -174.0(5) . . . . ?
C1 C6 C11 C12 -175.9(6) . . . . ?
C13 O7 C12 C11 177.3(8) . . . . ?
C6 C11 C12 O7 -62.8(9) . . . . ?
C18 C14 C15 C16 1.6(6) . . . . ?
C19 C14 C15 C16 173.4(5) . . . . ?
Rh2 C14 C15 C16 -60.4(3) . . . . ?
C18 C14 C15 C20 -174.8(5) . . . . ?
C19 C14 C15 C20 -3.0(9) . . . . ?
Rh2 C14 C15 C20 123.3(6) . . . . ?
C18 C14 C15 Rh2 61.9(4) . . . . ?
C19 C14 C15 Rh2 -126.3(5) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C20 C15 C16 C17 174.3(5) . . . . ?
Rh2 C15 C16 C17 -64.0(4) . . . . ?
C14 C15 C16 C21 -172.8(6) . . . . ?
C20 C15 C16 C21 3.6(9) . . . . ?
Rh2 C15 C16 C21 125.4(6) . . . . ?
C14 C15 C16 Rh2 61.8(3) . . . . ?
C20 C15 C16 Rh2 -121.8(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C21 C16 C17 C18 173.0(5) . . . . ?
Rh2 C16 C17 C18 -63.2(4) . . . . ?
C15 C16 C17 C22 -173.2(5) . . . . ?
C21 C16 C17 C22 -2.2(9) . . . . ?
Rh2 C16 C17 C22 121.5(6) . . . . ?
C15 C16 C17 Rh2 65.3(3) . . . . ?
C21 C16 C17 Rh2 -123.7(6) . . . . ?
C15 C14 C18 C17 -0.3(6) . . . . ?
C19 C14 C18 C17 -172.0(5) . . . . ?
Rh2 C14 C18 C17 62.0(4) . . . . ?
C15 C14 C18 C23 175.1(5) . . . . ?
C19 C14 C18 C23 3.4(9) . . . . ?
Rh2 C14 C18 C23 -122.5(6) . . . . ?
C15 C14 C18 Rh2 -62.3(4) . . . . ?
C19 C14 C18 Rh2 125.9(5) . . . . ?
C16 C17 C18 C14 -1.1(6) . . . . ?
C22 C17 C18 C14 174.3(5) . . . . ?
Rh2 C17 C18 C14 -63.2(4) . . . . ?
C16 C17 C18 C23 -176.6(5) . . . . ?
C22 C17 C18 C23 -1.3(9) . . . . ?
Rh2 C17 C18 C23 121.2(6) . . . . ?
C16 C17 C18 Rh2 62.1(4) . . . . ?
C22 C17 C18 Rh2 -122.5(6) . . . . ?
C18 C14 C19 C24 85.4(7) . . . . ?
C15 C14 C19 C24 -85.0(7) . . . . ?
Rh2 C14 C19 C24 -179.9(4) . . . . ?
C14 C19 C24 C25 -168.1(6) . . . . ?
C26 O8 C25 C24 173.4(8) . . . . ?
C19 C24 C25 O8 69.1(8) . . . . ?

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

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


