# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1953611'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.9949(3)
_cell_length_b                   13.4322(3)
_cell_length_c                   22.2195(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2684.59(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12996
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      31.56
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.413
_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  0.629
_exptl_absorpt_correction_T_max  0.702

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            23105
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_theta_max         31.373
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7775
_reflns_number_gt                7679
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_max     0.825
_reflns_Friedel_fraction_full    0.988

#==============================================================================
# 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          0.0184
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0414
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         7775
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0114P)²+1.2810P] 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         0.59
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(11)

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

#==============================================================================
# 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 0.33157(2) 0.36654(2) 0.36534(2) 0.00625(4) Uani 1 1 d . . . . .
Rh2 Rh 0.28526(2) 0.54044(2) 0.41551(2) 0.00626(4) Uani 1 1 d . . . . .
S1 S 0.57750(7) 0.39233(4) 0.38705(3) 0.01019(11) Uani 1 1 d . . . . .
S2 S 0.53569(6) 0.54713(5) 0.43055(2) 0.00979(10) Uani 1 1 d . . . . .
O1 O 0.6368(2) 0.32525(14) 0.43298(8) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.6742(2) 0.40654(15) 0.33486(8) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.5791(2) 0.54134(15) 0.49401(8) 0.0156(3) Uani 1 1 d . . . . .
O4 O 0.6149(2) 0.62258(14) 0.39549(9) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.1431(3) 0.25342(16) 0.36354(10) 0.0085(4) Uani 1 1 d . . . . .
C2 C 0.2829(3) 0.20556(16) 0.37355(10) 0.0101(4) Uani 1 1 d . . . . .
C3 C 0.3741(3) 0.22240(17) 0.32090(11) 0.0103(4) Uani 1 1 d . . . . .
C4 C 0.2916(3) 0.28320(17) 0.27961(10) 0.0098(4) Uani 1 1 d . . . . .
C5 C 0.1487(3) 0.30311(16) 0.30600(10) 0.0097(4) Uani 1 1 d . . . . .
C6 C 0.0090(3) 0.24315(18) 0.40267(10) 0.0116(4) Uani 1 1 d . . . . .
H6A H -0.0631 0.2962 0.3927 0.014 Uiso 1 1 d . U . . .
H6B H 0.0385 0.2514 0.4453 0.014 Uiso 1 1 d . U . . .
C7 C 0.3265(3) 0.14623(17) 0.42778(11) 0.0149(5) Uani 1 1 d . . . . .
H7A H 0.3107 0.0752 0.4198 0.018 Uiso 1 1 d . U . . .
H7B H 0.2656 0.1666 0.4622 0.018 Uiso 1 1 d . U . . .
H7C H 0.4317 0.1579 0.4369 0.018 Uiso 1 1 d . U . . .
C8 C 0.5237(3) 0.1787(2) 0.30960(12) 0.0168(5) Uani 1 1 d . . . . .
H8A H 0.5827 0.2247 0.2851 0.020 Uiso 1 1 d . U . . .
H8B H 0.5127 0.1152 0.2882 0.020 Uiso 1 1 d . U . . .
H8C H 0.5742 0.1672 0.3481 0.020 Uiso 1 1 d . U . . .
C9 C 0.3430(3) 0.3127(2) 0.21789(11) 0.0166(5) Uani 1 1 d . . . . .
H9A H 0.2802 0.3668 0.2027 0.020 Uiso 1 1 d . U . . .
H9B H 0.3357 0.2554 0.1908 0.020 Uiso 1 1 d . U . . .
H9C H 0.4464 0.3353 0.2198 0.020 Uiso 1 1 d . U . . .
C10 C 0.0252(3) 0.35875(19) 0.27651(11) 0.0136(4) Uani 1 1 d . . . . .
H10A H -0.0492 0.3771 0.3068 0.016 Uiso 1 1 d . U . . .
H10B H -0.0210 0.3166 0.2458 0.016 Uiso 1 1 d . U . . .
H10C H 0.0647 0.4191 0.2576 0.016 Uiso 1 1 d . U . . .
C11 C -0.0653(3) 0.1406(2) 0.39428(11) 0.0155(5) Uani 1 1 d . . . . .
H11A H 0.0004 0.0888 0.4114 0.019 Uiso 1 1 d . U . . .
H11B H -0.1597 0.1396 0.4172 0.019 Uiso 1 1 d . U . . .
C12 C -0.0978(3) 0.1149(2) 0.32854(12) 0.0179(5) Uani 1 1 d . . . . .
H12A H -0.1572 0.0538 0.3267 0.021 Uiso 1 1 d . U . . .
H12B H -0.0040 0.1049 0.3069 0.021 Uiso 1 1 d . U . . .
H12C H -0.1533 0.1696 0.3098 0.021 Uiso 1 1 d . U . . .
C13 C 0.1995(3) 0.69350(16) 0.40449(10) 0.0100(4) Uani 1 1 d . . . . .
C14 C 0.2413(3) 0.67910(17) 0.46663(10) 0.0099(4) Uani 1 1 d . . . . .
C15 C 0.1500(3) 0.60182(17) 0.49117(10) 0.0101(4) Uani 1 1 d . . . . .
C16 C 0.0488(3) 0.57007(17) 0.44485(11) 0.0088(4) Uani 1 1 d . . . . .
C17 C 0.0776(3) 0.62768(18) 0.39202(10) 0.0090(4) Uani 1 1 d . . . . .
C18 C 0.2661(3) 0.76862(16) 0.36217(11) 0.0126(4) Uani 1 1 d . . . . .
H18A H 0.2555 0.7440 0.3204 0.015 Uiso 1 1 d . U . . .
H18B H 0.3736 0.7748 0.3708 0.015 Uiso 1 1 d . U . . .
C19 C 0.3533(3) 0.73789(19) 0.50106(12) 0.0164(5) Uani 1 1 d . . . . .
H19A H 0.4065 0.6938 0.5288 0.020 Uiso 1 1 d . U . . .
H19B H 0.3027 0.7902 0.5240 0.020 Uiso 1 1 d . U . . .
H19C H 0.4241 0.7682 0.4730 0.020 Uiso 1 1 d . U . . .
C20 C 0.1516(3) 0.56791(19) 0.55562(11) 0.0157(5) Uani 1 1 d . . . . .
H20A H 0.1018 0.5032 0.5588 0.019 Uiso 1 1 d . U . . .
H20B H 0.0991 0.6167 0.5806 0.019 Uiso 1 1 d . U . . .
H20C H 0.2545 0.5617 0.5695 0.019 Uiso 1 1 d . U . . .
C21 C -0.0716(3) 0.49485(18) 0.45228(11) 0.0121(4) Uani 1 1 d . . . . .
H21A H -0.1143 0.4790 0.4129 0.015 Uiso 1 1 d . U . . .
H21B H -0.1492 0.5218 0.4786 0.015 Uiso 1 1 d . U . . .
H21C H -0.0303 0.4343 0.4703 0.015 Uiso 1 1 d . U . . .
C22 C -0.0109(3) 0.62471(19) 0.33528(11) 0.0137(5) Uani 1 1 d . . . . .
H22A H 0.0543 0.6382 0.3009 0.016 Uiso 1 1 d . U . . .
H22B H -0.0894 0.6753 0.3370 0.016 Uiso 1 1 d . U . . .
H22C H -0.0560 0.5587 0.3306 0.016 Uiso 1 1 d . U . . .
C23 C 0.1943(3) 0.87162(17) 0.36676(11) 0.0138(4) Uani 1 1 d . . . . .
H23A H 0.0867 0.8662 0.3578 0.017 Uiso 1 1 d . U . . .
H23B H 0.2050 0.8971 0.4084 0.017 Uiso 1 1 d . U . . .
C24 C 0.2663(3) 0.94458(17) 0.32281(11) 0.0167(5) Uani 1 1 d . . . . .
H24A H 0.2166 1.0093 0.3256 0.020 Uiso 1 1 d . U . . .
H24B H 0.2571 0.9189 0.2817 0.020 Uiso 1 1 d . U . . .
H24C H 0.3719 0.9524 0.3329 0.020 Uiso 1 1 d . U . . .
C25 C 0.3022(3) 0.40191(16) 0.45393(10) 0.0097(4) Uani 1 1 d . . . . .
H25A H 0.3902 0.3917 0.4800 0.012 Uiso 1 1 d . U . . .
H25B H 0.2098 0.3761 0.4724 0.012 Uiso 1 1 d . U . . .
C26 C 0.3410(3) 0.50670(16) 0.32828(10) 0.0100(4) Uani 1 1 d . . . . .
H26A H 0.4410 0.5288 0.3154 0.012 Uiso 1 1 d . U . . .
H26B H 0.2636 0.5215 0.2979 0.012 Uiso 1 1 d . 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 C25 2.042(2) . ?
Rh1 C26 2.057(2) . ?
Rh1 C3 2.207(2) . ?
Rh1 C2 2.214(2) . ?
Rh1 C4 2.238(2) . ?
Rh1 C5 2.273(2) . ?
Rh1 C1 2.277(2) . ?
Rh1 S1 2.2904(6) . ?
Rh1 Rh2 2.6216(2) . ?
Rh2 C26 2.053(2) . ?
Rh2 C25 2.053(2) . ?
Rh2 C13 2.210(2) . ?
Rh2 C14 2.217(2) . ?
Rh2 C15 2.233(2) . ?
Rh2 C16 2.260(2) . ?
Rh2 C17 2.266(2) . ?
Rh2 S2 2.2791(6) . ?
S1 O2 1.4620(19) . ?
S1 O1 1.4624(19) . ?
S1 S2 2.3235(8) . ?
S2 O4 1.463(2) . ?
S2 O3 1.4652(18) . ?
C1 C2 1.430(3) . ?
C1 C5 1.443(3) . ?
C1 C6 1.493(3) . ?
C2 C3 1.447(3) . ?
C2 C7 1.497(3) . ?
C3 C4 1.435(3) . ?
C3 C8 1.490(4) . ?
C4 C5 1.438(3) . ?
C4 C9 1.500(3) . ?
C5 C10 1.491(3) . ?
C6 C11 1.542(4) . ?
C6 H6A 0.9888 . ?
C6 H6B 0.9899 . ?
C7 H7A 0.9808 . ?
C7 H7B 0.9796 . ?
C7 H7C 0.9804 . ?
C8 H8A 0.9799 . ?
C8 H8B 0.9812 . ?
C8 H8C 0.9807 . ?
C9 H9A 0.9799 . ?
C9 H9B 0.9798 . ?
C9 H9C 0.9789 . ?
C10 H10A 0.9807 . ?
C10 H10B 0.9793 . ?
C10 H10C 0.9798 . ?
C11 C12 1.529(3) . ?
C11 H11A 0.9891 . ?
C11 H11B 0.9904 . ?
C12 H12A 0.9805 . ?
C12 H12B 0.9805 . ?
C12 H12C 0.9808 . ?
C13 C17 1.435(3) . ?
C13 C14 1.444(3) . ?
C13 C18 1.504(3) . ?
C14 C15 1.431(3) . ?
C14 C19 1.492(3) . ?
C15 C16 1.439(3) . ?
C15 C20 1.503(3) . ?
C16 C17 1.430(3) . ?
C16 C21 1.490(3) . ?
C17 C22 1.492(3) . ?
C18 C23 1.530(3) . ?
C18 H18A 0.9899 . ?
C18 H18B 0.9892 . ?
C19 H19A 0.9795 . ?
C19 H19B 0.9802 . ?
C19 H19C 0.9798 . ?
C20 H20A 0.9802 . ?
C20 H20B 0.9799 . ?
C20 H20C 0.9795 . ?
C21 H21A 0.9790 . ?
C21 H21B 0.9796 . ?
C21 H21C 0.9798 . ?
C22 H22A 0.9801 . ?
C22 H22B 0.9804 . ?
C22 H22C 0.9805 . ?
C23 C24 1.528(3) . ?
C23 H23A 0.9905 . ?
C23 H23B 0.9911 . ?
C24 H24A 0.9798 . ?
C24 H24B 0.9798 . ?
C24 H24C 0.9812 . ?
C25 H25A 0.9906 . ?
C25 H25B 0.9894 . ?
C26 H26A 0.9891 . ?
C26 H26B 0.9902 . ?

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
C25 Rh1 C26 100.27(9) . . ?
C25 Rh1 C3 131.13(9) . . ?
C26 Rh1 C3 128.09(9) . . ?
C25 Rh1 C2 97.02(8) . . ?
C26 Rh1 C2 159.28(9) . . ?
C3 Rh1 C2 38.20(8) . . ?
C25 Rh1 C4 156.32(9) . . ?
C26 Rh1 C4 97.11(8) . . ?
C3 Rh1 C4 37.66(9) . . ?
C2 Rh1 C4 63.25(8) . . ?
C25 Rh1 C5 123.54(9) . . ?
C26 Rh1 C5 98.10(9) . . ?
C3 Rh1 C5 62.42(9) . . ?
C2 Rh1 C5 62.52(8) . . ?
C4 Rh1 C5 37.16(9) . . ?
C25 Rh1 C1 94.34(9) . . ?
C26 Rh1 C1 129.39(9) . . ?
C3 Rh1 C1 62.34(8) . . ?
C2 Rh1 C1 37.09(9) . . ?
C4 Rh1 C1 62.09(8) . . ?
C5 Rh1 C1 36.98(8) . . ?
C25 Rh1 S1 83.50(7) . . ?
C26 Rh1 S1 84.59(8) . . ?
C3 Rh1 S1 93.42(7) . . ?
C2 Rh1 S1 108.76(7) . . ?
C4 Rh1 S1 114.20(7) . . ?
C5 Rh1 S1 151.33(6) . . ?
C1 Rh1 S1 145.47(6) . . ?
C25 Rh1 Rh2 50.38(6) . . ?
C26 Rh1 Rh2 50.29(6) . . ?
C3 Rh1 Rh2 178.30(6) . . ?
C2 Rh1 Rh2 143.50(6) . . ?
C4 Rh1 Rh2 141.44(6) . . ?
C5 Rh1 Rh2 117.75(6) . . ?
C1 Rh1 Rh2 118.92(6) . . ?
S1 Rh1 Rh2 85.937(16) . . ?
C26 Rh2 C25 100.04(9) . . ?
C26 Rh2 C13 100.73(9) . . ?
C25 Rh2 C13 156.26(9) . . ?
C26 Rh2 C14 135.46(9) . . ?
C25 Rh2 C14 124.17(9) . . ?
C13 Rh2 C14 38.08(8) . . ?
C26 Rh2 C15 157.76(9) . . ?
C25 Rh2 C15 93.55(9) . . ?
C13 Rh2 C15 63.23(8) . . ?
C14 Rh2 C15 37.53(8) . . ?
C26 Rh2 C16 122.78(10) . . ?
C25 Rh2 C16 96.28(9) . . ?
C13 Rh2 C16 62.58(8) . . ?
C14 Rh2 C16 62.38(9) . . ?
C15 Rh2 C16 37.35(8) . . ?
C26 Rh2 C17 95.64(9) . . ?
C25 Rh2 C17 128.73(9) . . ?
C13 Rh2 C17 37.38(9) . . ?
C14 Rh2 C17 62.39(8) . . ?
C15 Rh2 C17 62.18(8) . . ?
C16 Rh2 C17 36.83(8) . . ?
C26 Rh2 S2 84.58(8) . . ?
C25 Rh2 S2 84.34(7) . . ?
C13 Rh2 S2 108.95(7) . . ?
C14 Rh2 S2 93.90(6) . . ?
C15 Rh2 S2 114.43(6) . . ?
C16 Rh2 S2 151.76(6) . . ?
C17 Rh2 S2 145.91(6) . . ?
C26 Rh2 Rh1 50.43(6) . . ?
C25 Rh2 Rh1 50.02(6) . . ?
C13 Rh2 Rh1 146.87(6) . . ?
C14 Rh2 Rh1 174.11(6) . . ?
C15 Rh2 Rh1 137.37(6) . . ?
C16 Rh2 Rh1 115.41(6) . . ?
C17 Rh2 Rh1 119.60(6) . . ?
S2 Rh2 Rh1 86.582(16) . . ?
O2 S1 O1 114.63(12) . . ?
O2 S1 Rh1 115.30(9) . . ?
O1 S1 Rh1 113.97(9) . . ?
O2 S1 S2 108.02(8) . . ?
O1 S1 S2 108.67(8) . . ?
Rh1 S1 S2 93.82(3) . . ?
O4 S2 O3 114.80(12) . . ?
O4 S2 Rh2 115.49(8) . . ?
O3 S2 Rh2 113.72(8) . . ?
O4 S2 S1 108.63(8) . . ?
O3 S2 S1 108.05(8) . . ?
Rh2 S2 S1 93.65(3) . . ?
C2 C1 C5 108.3(2) . . ?
C2 C1 C6 125.3(2) . . ?
C5 C1 C6 126.0(2) . . ?
C2 C1 Rh1 69.05(13) . . ?
C5 C1 Rh1 71.38(13) . . ?
C6 C1 Rh1 130.76(15) . . ?
C1 C2 C3 107.6(2) . . ?
C1 C2 C7 126.5(2) . . ?
C3 C2 C7 125.8(2) . . ?
C1 C2 Rh1 73.86(12) . . ?
C3 C2 Rh1 70.63(13) . . ?
C7 C2 Rh1 122.30(16) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 C8 125.7(2) . . ?
C2 C3 C8 125.9(2) . . ?
C4 C3 Rh1 72.38(13) . . ?
C2 C3 Rh1 71.17(12) . . ?
C8 C3 Rh1 125.30(18) . . ?
C3 C4 C5 107.88(19) . . ?
C3 C4 C9 125.2(2) . . ?
C5 C4 C9 126.8(2) . . ?
C3 C4 Rh1 69.97(12) . . ?
C5 C4 Rh1 72.74(12) . . ?
C9 C4 Rh1 126.58(17) . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 C10 125.5(2) . . ?
C1 C5 C10 126.5(2) . . ?
C4 C5 Rh1 70.10(13) . . ?
C1 C5 Rh1 71.65(12) . . ?
C10 C5 Rh1 127.31(16) . . ?
C1 C6 C11 111.24(19) . . ?
C1 C6 H6A 109.4 . . ?
C11 C6 H6A 109.4 . . ?
C1 C6 H6B 109.3 . . ?
C11 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.4 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.4 . . ?
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 109.4 . . ?
H9A C9 H9B 109.4 . . ?
C4 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 113.6(2) . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.4 . . ?
C17 C13 C14 107.51(19) . . ?
C17 C13 C18 126.7(2) . . ?
C14 C13 C18 125.7(2) . . ?
C17 C13 Rh2 73.43(13) . . ?
C14 C13 Rh2 71.24(12) . . ?
C18 C13 Rh2 123.68(16) . . ?
C15 C14 C13 108.2(2) . . ?
C15 C14 C19 125.2(2) . . ?
C13 C14 C19 126.5(2) . . ?
C15 C14 Rh2 71.84(13) . . ?
C13 C14 Rh2 70.68(12) . . ?
C19 C14 Rh2 125.95(17) . . ?
C14 C15 C16 107.8(2) . . ?
C14 C15 C20 125.3(2) . . ?
C16 C15 C20 126.7(2) . . ?
C14 C15 Rh2 70.63(13) . . ?
C16 C15 Rh2 72.36(13) . . ?
C20 C15 Rh2 126.91(17) . . ?
C17 C16 C15 108.2(2) . . ?
C17 C16 C21 126.2(2) . . ?
C15 C16 C21 125.6(2) . . ?
C17 C16 Rh2 71.78(13) . . ?
C15 C16 Rh2 70.29(13) . . ?
C21 C16 Rh2 126.62(16) . . ?
C16 C17 C13 108.3(2) . . ?
C16 C17 C22 125.6(2) . . ?
C13 C17 C22 126.0(2) . . ?
C16 C17 Rh2 71.38(13) . . ?
C13 C17 Rh2 69.19(13) . . ?
C22 C17 Rh2 128.39(16) . . ?
C13 C18 C23 113.4(2) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.6 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 109.4 . . ?
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 109.6 . . ?
C16 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 111.0(2) . . ?
C24 C23 H23A 109.5 . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23B 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.4 . . ?
H24B C24 H24C 109.4 . . ?
Rh1 C25 Rh2 79.61(8) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.28(8) . . ?
Rh2 C26 H26A 115.4 . . ?
Rh1 C26 H26A 115.4 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.5 . . ?

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 -2.1(2) . . . . ?
C6 C1 C2 C3 171.2(2) . . . . ?
Rh1 C1 C2 C3 -62.98(15) . . . . ?
C5 C1 C2 C7 179.4(2) . . . . ?
C6 C1 C2 C7 -7.3(4) . . . . ?
Rh1 C1 C2 C7 118.5(2) . . . . ?
C5 C1 C2 Rh1 60.84(15) . . . . ?
C6 C1 C2 Rh1 -125.8(2) . . . . ?
C1 C2 C3 C4 1.8(2) . . . . ?
C7 C2 C3 C4 -179.7(2) . . . . ?
Rh1 C2 C3 C4 -63.31(16) . . . . ?
C1 C2 C3 C8 -174.4(2) . . . . ?
C7 C2 C3 C8 4.0(4) . . . . ?
Rh1 C2 C3 C8 120.5(2) . . . . ?
C1 C2 C3 Rh1 65.11(15) . . . . ?
C7 C2 C3 Rh1 -116.4(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C8 C3 C4 C5 175.5(2) . . . . ?
Rh1 C3 C4 C5 -63.30(15) . . . . ?
C2 C3 C4 C9 -176.2(2) . . . . ?
C8 C3 C4 C9 0.0(4) . . . . ?
Rh1 C3 C4 C9 121.3(2) . . . . ?
C2 C3 C4 Rh1 62.53(15) . . . . ?
C8 C3 C4 Rh1 -121.2(2) . . . . ?
C3 C4 C5 C1 -0.6(2) . . . . ?
C9 C4 C5 C1 174.8(2) . . . . ?
Rh1 C4 C5 C1 -62.05(15) . . . . ?
C3 C4 C5 C10 -176.2(2) . . . . ?
C9 C4 C5 C10 -0.9(4) . . . . ?
Rh1 C4 C5 C10 122.2(2) . . . . ?
C3 C4 C5 Rh1 61.50(15) . . . . ?
C9 C4 C5 Rh1 -123.2(2) . . . . ?
C2 C1 C5 C4 1.7(2) . . . . ?
C6 C1 C5 C4 -171.6(2) . . . . ?
Rh1 C1 C5 C4 61.07(15) . . . . ?
C2 C1 C5 C10 177.3(2) . . . . ?
C6 C1 C5 C10 4.1(4) . . . . ?
Rh1 C1 C5 C10 -123.3(2) . . . . ?
C2 C1 C5 Rh1 -59.39(15) . . . . ?
C6 C1 C5 Rh1 127.3(2) . . . . ?
C2 C1 C6 C11 -73.9(3) . . . . ?
C5 C1 C6 C11 98.3(3) . . . . ?
Rh1 C1 C6 C11 -165.74(17) . . . . ?
C1 C6 C11 C12 -52.0(3) . . . . ?
C17 C13 C14 C15 2.5(3) . . . . ?
C18 C13 C14 C15 179.1(2) . . . . ?
Rh2 C13 C14 C15 -62.43(16) . . . . ?
C17 C13 C14 C19 -174.1(2) . . . . ?
C18 C13 C14 C19 2.5(4) . . . . ?
Rh2 C13 C14 C19 121.0(2) . . . . ?
C17 C13 C14 Rh2 64.97(15) . . . . ?
C18 C13 C14 Rh2 -118.5(2) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C19 C14 C15 C16 175.1(2) . . . . ?
Rh2 C14 C15 C16 -63.25(16) . . . . ?
C13 C14 C15 C20 -176.2(2) . . . . ?
C19 C14 C15 C20 0.4(4) . . . . ?
Rh2 C14 C15 C20 122.1(2) . . . . ?
C13 C14 C15 Rh2 61.69(15) . . . . ?
C19 C14 C15 Rh2 -121.7(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C20 C15 C16 C17 174.5(2) . . . . ?
Rh2 C15 C16 C17 -62.16(16) . . . . ?
C14 C15 C16 C21 -176.3(2) . . . . ?
C20 C15 C16 C21 -1.8(4) . . . . ?
Rh2 C15 C16 C21 121.5(2) . . . . ?
C14 C15 C16 Rh2 62.13(16) . . . . ?
C20 C15 C16 Rh2 -123.3(2) . . . . ?
C15 C16 C17 C13 1.6(3) . . . . ?
C21 C16 C17 C13 177.9(2) . . . . ?
Rh2 C16 C17 C13 -59.59(16) . . . . ?
C15 C16 C17 C22 -174.4(2) . . . . ?
C21 C16 C17 C22 1.9(4) . . . . ?
Rh2 C16 C17 C22 124.4(2) . . . . ?
C15 C16 C17 Rh2 61.21(16) . . . . ?
C21 C16 C17 Rh2 -122.5(2) . . . . ?
C14 C13 C17 C16 -2.6(3) . . . . ?
C18 C13 C17 C16 -179.0(2) . . . . ?
Rh2 C13 C17 C16 60.97(16) . . . . ?
C14 C13 C17 C22 173.4(2) . . . . ?
C18 C13 C17 C22 -3.1(4) . . . . ?
Rh2 C13 C17 C22 -123.0(2) . . . . ?
C14 C13 C17 Rh2 -63.53(15) . . . . ?
C18 C13 C17 Rh2 120.0(2) . . . . ?
C17 C13 C18 C23 90.8(3) . . . . ?
C14 C13 C18 C23 -85.0(3) . . . . ?
Rh2 C13 C18 C23 -175.24(17) . . . . ?
C13 C18 C23 C24 -180.0(2) . . . . ?

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

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


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

data_sample6
_database_code_depnum_ccdc_archive 'CCDC 1953616'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.2119(3)
_cell_length_b                   13.8148(4)
_cell_length_c                   21.0387(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2677.40(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14066
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      31.66
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.416
_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  0.439
_exptl_absorpt_correction_T_max  0.702

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            35348
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_theta_max         31.462
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8140
_reflns_number_gt                7464
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0468
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0801
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8139
_refine_ls_number_parameters     320
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0099P)²+11.2951P] 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         1.97
_refine_diff_density_min         -1.82
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.04(5)

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

#==============================================================================
# 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 0.31824(4) 0.36591(3) 0.36556(2) 0.01565(9) Uani 1 1 d . . . . .
Rh2 Rh 0.28789(4) 0.54046(3) 0.41286(2) 0.01538(9) Uani 1 1 d . . . . .
S1 S 0.56450(17) 0.36318(13) 0.37895(11) 0.0380(4) Uani 1 1 d . . . . .
S2 S 0.53035(17) 0.56073(12) 0.42903(11) 0.0380(5) Uani 1 1 d . . . . .
O1 O 0.6048(5) 0.3062(5) 0.4338(3) 0.0412(15) Uani 0.9606 1 d . . P . .
O2 O 0.6605(15) 0.3847(12) 0.3439(8) 0.037(4) Uani 0.3325 1 d . . P . .
O3 O 0.5800(6) 0.5440(5) 0.4894(3) 0.0306(13) Uani 0.7677 1 d . . P . .
O4 O 0.5921(5) 0.6412(5) 0.3967(3) 0.0452(14) Uani 0.9832 1 d . . P . .
O5 O 0.5962(15) 0.4488(11) 0.4509(7) 0.017(3) Uiso 0.2717 1 d . . P . .
O6 O 0.6193(6) 0.4782(4) 0.3795(3) 0.0207(13) Uani 0.6843 1 d . . P . .
C1 C 0.1244(6) 0.2590(4) 0.3664(3) 0.0172(10) Uani 1 1 d . . . . .
C2 C 0.2613(6) 0.2094(4) 0.3727(3) 0.0164(10) Uani 1 1 d . . . . .
C3 C 0.3416(7) 0.2250(4) 0.3151(3) 0.0200(11) Uani 1 1 d . . . . .
C4 C 0.2594(7) 0.2881(4) 0.2756(3) 0.0213(12) Uani 1 1 d . . . . .
C5 C 0.1251(7) 0.3095(4) 0.3070(3) 0.0203(11) Uani 1 1 d . . . . .
C6 C -0.0042(6) 0.2477(4) 0.4094(3) 0.0181(10) Uani 1 1 d . . . . .
H6A H -0.0506 0.3115 0.4163 0.021 Uiso 1 1 d . U . . .
H6B H 0.0278 0.2226 0.4512 0.021 Uiso 1 1 d . U . . .
C7 C 0.3079(7) 0.1467(4) 0.4266(3) 0.0220(11) Uani 1 1 d . . . . .
H7A H 0.2810 0.0793 0.4177 0.026 Uiso 1 1 d . U . . .
H7B H 0.2598 0.1681 0.4657 0.026 Uiso 1 1 d . U . . .
H7C H 0.4133 0.1512 0.4319 0.026 Uiso 1 1 d . U . . .
C8 C 0.4831(7) 0.1781(5) 0.2967(3) 0.0281(14) Uani 1 1 d . . . . .
H8A H 0.5475 0.2267 0.2777 0.034 Uiso 1 1 d . U . . .
H8B H 0.4651 0.1263 0.2660 0.034 Uiso 1 1 d . U . . .
H8C H 0.5297 0.1509 0.3347 0.034 Uiso 1 1 d . U . . .
C9 C 0.3007(8) 0.3188(5) 0.2093(3) 0.0305(14) Uani 1 1 d . . . . .
H9A H 0.2911 0.2633 0.1804 0.036 Uiso 1 1 d . U . . .
H9B H 0.4014 0.3415 0.2091 0.036 Uiso 1 1 d . U . . .
H9C H 0.2363 0.3709 0.1953 0.036 Uiso 1 1 d . U . . .
C10 C 0.0008(7) 0.3659(5) 0.2805(3) 0.0250(12) Uani 1 1 d . . . . .
H10A H -0.0554 0.3248 0.2514 0.030 Uiso 1 1 d . U . . .
H10B H 0.0376 0.4223 0.2573 0.030 Uiso 1 1 d . U . . .
H10C H -0.0621 0.3877 0.3153 0.030 Uiso 1 1 d . U . . .
C11 C -0.1149(7) 0.1771(5) 0.3797(3) 0.0239(12) Uani 1 1 d . . . . .
H11A H -0.1985 0.1706 0.4089 0.028 Uiso 1 1 d . U . . .
H11B H -0.1515 0.2057 0.3395 0.028 Uiso 1 1 d . U . . .
C12 C -0.0548(7) 0.0776(5) 0.3657(4) 0.0297(13) Uani 1 1 d . . . . .
H12A H -0.0204 0.0479 0.4054 0.036 Uiso 1 1 d . U . . .
H12B H 0.0268 0.0831 0.3359 0.036 Uiso 1 1 d . U . . .
H12C H -0.1306 0.0371 0.3470 0.036 Uiso 1 1 d . U . . .
C13 C 0.2118(6) 0.6910(4) 0.4000(3) 0.0173(10) Uani 1 1 d . . . . .
C14 C 0.2438(6) 0.6766(4) 0.4665(3) 0.0174(11) Uani 1 1 d . . . . .
C15 C 0.1487(6) 0.6039(4) 0.4901(3) 0.0191(11) Uani 1 1 d . . . . .
C16 C 0.0538(6) 0.5748(4) 0.4390(3) 0.0184(11) Uani 1 1 d . . . . .
C17 C 0.0907(6) 0.6302(4) 0.3841(3) 0.0182(10) Uani 1 1 d . . . . .
C18 C 0.2836(7) 0.7637(4) 0.3570(3) 0.0203(11) Uani 1 1 d . . . . .
H18A H 0.2717 0.7425 0.3124 0.024 Uiso 1 1 d . U . . .
H18B H 0.3887 0.7652 0.3665 0.024 Uiso 1 1 d . U . . .
C19 C 0.3486(7) 0.7330(4) 0.5055(3) 0.0235(12) Uani 1 1 d . . . . .
H19A H 0.2956 0.7815 0.5305 0.028 Uiso 1 1 d . U . . .
H19B H 0.4179 0.7658 0.4774 0.028 Uiso 1 1 d . U . . .
H19C H 0.4006 0.6893 0.5341 0.028 Uiso 1 1 d . U . . .
C20 C 0.1380(8) 0.5716(5) 0.5572(3) 0.0272(13) Uani 1 1 d . . . . .
H20A H 0.0715 0.6144 0.5804 0.033 Uiso 1 1 d . U . . .
H20B H 0.2340 0.5738 0.5769 0.033 Uiso 1 1 d . U . . .
H20C H 0.1006 0.5051 0.5585 0.033 Uiso 1 1 d . U . . .
C21 C -0.0696(7) 0.5068(4) 0.4466(3) 0.0228(12) Uani 1 1 d . . . . .
H21A H -0.0383 0.4502 0.4709 0.027 Uiso 1 1 d . U . . .
H21B H -0.1041 0.4861 0.4046 0.027 Uiso 1 1 d . U . . .
H21C H -0.1491 0.5394 0.4692 0.027 Uiso 1 1 d . U . . .
C22 C 0.0124(7) 0.6297(5) 0.3223(3) 0.0243(12) Uani 1 1 d . . . . .
H22A H -0.0551 0.6848 0.3207 0.029 Uiso 1 1 d . U . . .
H22B H -0.0428 0.5693 0.3181 0.029 Uiso 1 1 d . U . . .
H22C H 0.0820 0.6350 0.2874 0.029 Uiso 1 1 d . U . . .
C23 C 0.2221(6) 0.8666(4) 0.3638(3) 0.0232(10) Uani 1 1 d . . . . .
H23A H 0.1166 0.8658 0.3552 0.028 Uiso 1 1 d . U . . .
H23B H 0.2370 0.8896 0.4079 0.028 Uiso 1 1 d . U . . .
C24 C 0.2966(8) 0.9359(4) 0.3176(3) 0.0269(12) Uani 1 1 d . . . . .
H24A H 0.2505 0.9998 0.3201 0.032 Uiso 1 1 d . U . . .
H24B H 0.2883 0.9109 0.2742 0.032 Uiso 1 1 d . U . . .
H24C H 0.3997 0.9420 0.3289 0.032 Uiso 1 1 d . U . . .
C25 C 0.3012(7) 0.4078(4) 0.4574(3) 0.0196(11) Uani 1 1 d . . . . .
H25A H 0.3893 0.3977 0.4835 0.024 Uiso 1 1 d . U . . .
H25B H 0.2118 0.3866 0.4794 0.024 Uiso 1 1 d . U . . .
C26 C 0.3380(7) 0.4981(4) 0.3226(3) 0.0240(12) Uani 1 1 d . . . . .
H26A H 0.4373 0.5147 0.3082 0.029 Uiso 1 1 d . U . . .
H26B H 0.2637 0.5127 0.2901 0.029 Uiso 1 1 d . 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 C25 2.022(5) . ?
Rh1 C26 2.045(6) . ?
Rh1 C3 2.229(6) . ?
Rh1 C2 2.230(5) . ?
Rh1 C4 2.243(6) . ?
Rh1 S1 2.2863(16) . ?
Rh1 C5 2.300(6) . ?
Rh1 C1 2.318(5) . ?
Rh1 Rh2 2.6235(6) . ?
Rh2 C26 2.040(6) . ?
Rh2 C25 2.062(5) . ?
Rh2 C13 2.212(5) . ?
Rh2 C14 2.231(5) . ?
Rh2 C15 2.248(6) . ?
Rh2 C16 2.275(6) . ?
Rh2 S2 2.2766(16) . ?
Rh2 C17 2.281(5) . ?
S1 O2 1.190(13) . ?
S1 O1 1.446(6) . ?
S1 O6 1.667(6) . ?
S1 O5 1.943(15) . ?
S2 O3 1.370(7) . ?
S2 O4 1.422(7) . ?
S2 O5 1.723(15) . ?
S2 O6 1.748(6) . ?
O2 O6 1.541(17) . ?
O3 O5 1.552(16) . ?
O5 O6 1.570(15) . ?
C1 C5 1.431(8) . ?
C1 C2 1.441(7) . ?
C1 C6 1.498(8) . ?
C2 C3 1.436(8) . ?
C2 C7 1.491(7) . ?
C3 C4 1.421(8) . ?
C3 C8 1.506(8) . ?
C4 C5 1.433(8) . ?
C4 C9 1.507(8) . ?
C5 C10 1.494(8) . ?
C6 C11 1.544(8) . ?
C6 H6A 0.9902 . ?
C6 H6B 0.9909 . ?
C7 H7A 0.9822 . ?
C7 H7B 0.9796 . ?
C7 H7C 0.9790 . ?
C8 H8A 0.9810 . ?
C8 H8B 0.9783 . ?
C8 H8C 0.9819 . ?
C9 H9A 0.9829 . ?
C9 H9B 0.9792 . ?
C9 H9C 0.9782 . ?
C10 H10A 0.9818 . ?
C10 H10B 0.9796 . ?
C10 H10C 0.9819 . ?
C11 C12 1.511(9) . ?
C11 H11A 0.9894 . ?
C11 H11B 0.9916 . ?
C12 H12A 0.9822 . ?
C12 H12B 0.9823 . ?
C12 H12C 0.9777 . ?
C13 C17 1.437(8) . ?
C13 C14 1.445(8) . ?
C13 C18 1.504(7) . ?
C14 C15 1.422(8) . ?
C14 C19 1.487(8) . ?
C15 C16 1.443(8) . ?
C15 C20 1.485(8) . ?
C16 C17 1.426(8) . ?
C16 C21 1.484(8) . ?
C17 C22 1.486(8) . ?
C18 C23 1.538(8) . ?
C18 H18A 0.9886 . ?
C18 H18B 0.9885 . ?
C19 H19A 0.9824 . ?
C19 H19B 0.9809 . ?
C19 H19C 0.9774 . ?
C20 H20A 0.9815 . ?
C20 H20B 0.9766 . ?
C20 H20C 0.9811 . ?
C21 H21A 0.9774 . ?
C21 H21B 0.9815 . ?
C21 H21C 0.9830 . ?
C22 H22A 0.9836 . ?
C22 H22B 0.9810 . ?
C22 H22C 0.9779 . ?
C23 C24 1.527(9) . ?
C23 H23A 0.9887 . ?
C23 H23B 0.9894 . ?
C24 H24A 0.9811 . ?
C24 H24B 0.9797 . ?
C24 H24C 0.9825 . ?
C25 H25A 0.9905 . ?
C25 H25B 0.9890 . ?
C26 H26A 0.9910 . ?
C26 H26B 0.9886 . ?

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
C25 Rh1 C26 100.0(2) . . ?
C25 Rh1 C3 135.5(2) . . ?
C26 Rh1 C3 124.1(2) . . ?
C25 Rh1 C2 101.2(2) . . ?
C26 Rh1 C2 156.4(2) . . ?
C3 Rh1 C2 37.6(2) . . ?
C25 Rh1 C4 157.5(2) . . ?
C26 Rh1 C4 94.4(2) . . ?
C3 Rh1 C4 37.1(2) . . ?
C2 Rh1 C4 62.3(2) . . ?
C25 Rh1 S1 87.95(19) . . ?
C26 Rh1 S1 88.9(2) . . ?
C3 Rh1 S1 87.05(17) . . ?
C2 Rh1 S1 102.07(15) . . ?
C4 Rh1 S1 109.62(17) . . ?
C25 Rh1 C5 123.3(2) . . ?
C26 Rh1 C5 97.7(2) . . ?
C3 Rh1 C5 61.5(2) . . ?
C2 Rh1 C5 61.7(2) . . ?
C4 Rh1 C5 36.7(2) . . ?
S1 Rh1 C5 145.87(16) . . ?
C25 Rh1 C1 96.6(2) . . ?
C26 Rh1 C1 129.9(2) . . ?
C3 Rh1 C1 61.4(2) . . ?
C2 Rh1 C1 36.89(18) . . ?
C4 Rh1 C1 60.9(2) . . ?
S1 Rh1 C1 138.85(14) . . ?
C5 Rh1 C1 36.1(2) . . ?
C25 Rh1 Rh2 50.70(15) . . ?
C26 Rh1 Rh2 49.94(17) . . ?
C3 Rh1 Rh2 173.81(15) . . ?
C2 Rh1 Rh2 147.21(14) . . ?
C4 Rh1 Rh2 137.31(15) . . ?
S1 Rh1 Rh2 94.25(5) . . ?
C5 Rh1 Rh2 115.62(14) . . ?
C1 Rh1 Rh2 120.07(13) . . ?
C26 Rh2 C25 98.9(2) . . ?
C26 Rh2 C13 103.1(2) . . ?
C25 Rh2 C13 155.6(2) . . ?
C26 Rh2 C14 139.0(2) . . ?
C25 Rh2 C14 122.0(2) . . ?
C13 Rh2 C14 38.0(2) . . ?
C26 Rh2 C15 156.0(2) . . ?
C25 Rh2 C15 93.0(2) . . ?
C13 Rh2 C15 62.7(2) . . ?
C14 Rh2 C15 37.0(2) . . ?
C26 Rh2 C16 119.9(3) . . ?
C25 Rh2 C16 97.6(2) . . ?
C13 Rh2 C16 62.2(2) . . ?
C14 Rh2 C16 61.9(2) . . ?
C15 Rh2 C16 37.2(2) . . ?
C26 Rh2 S2 87.3(2) . . ?
C25 Rh2 S2 89.05(18) . . ?
C13 Rh2 S2 102.33(16) . . ?
C14 Rh2 S2 89.96(15) . . ?
C15 Rh2 S2 113.81(16) . . ?
C16 Rh2 S2 150.24(16) . . ?
C26 Rh2 C17 95.1(2) . . ?
C25 Rh2 C17 130.6(2) . . ?
C13 Rh2 C17 37.3(2) . . ?
C14 Rh2 C17 62.1(2) . . ?
C15 Rh2 C17 61.7(2) . . ?
C16 Rh2 C17 36.5(2) . . ?
S2 Rh2 C17 138.95(16) . . ?
C26 Rh2 Rh1 50.13(17) . . ?
C25 Rh2 Rh1 49.37(15) . . ?
C13 Rh2 Rh1 148.39(14) . . ?
C14 Rh2 Rh1 170.48(15) . . ?
C15 Rh2 Rh1 133.90(15) . . ?
C16 Rh2 Rh1 112.60(14) . . ?
S2 Rh2 Rh1 93.74(5) . . ?
C17 Rh2 Rh1 118.92(14) . . ?
O2 S1 O1 116.1(8) . . ?
O2 S1 O6 62.7(8) . . ?
O1 S1 O6 115.8(4) . . ?
O2 S1 O5 102.7(9) . . ?
O1 S1 O5 70.8(5) . . ?
O6 S1 O5 50.9(5) . . ?
O2 S1 Rh1 131.1(8) . . ?
O1 S1 Rh1 111.2(2) . . ?
O6 S1 Rh1 106.6(2) . . ?
O5 S1 Rh1 103.6(4) . . ?
O3 S2 O4 116.2(4) . . ?
O3 S2 O5 58.9(5) . . ?
O4 S2 O5 133.5(6) . . ?
O3 S2 O6 106.6(4) . . ?
O4 S2 O6 92.2(4) . . ?
O5 S2 O6 53.8(5) . . ?
O3 S2 Rh2 116.5(3) . . ?
O4 S2 Rh2 114.7(2) . . ?
O5 S2 Rh2 106.0(5) . . ?
O6 S2 Rh2 106.9(2) . . ?
S1 O2 O6 74.0(8) . . ?
S2 O3 O5 72.0(6) . . ?
O3 O5 O6 107.1(9) . . ?
O3 O5 S2 49.1(5) . . ?
O6 O5 S2 63.9(6) . . ?
O3 O5 S1 155.3(10) . . ?
O6 O5 S1 55.5(5) . . ?
S2 O5 S1 106.6(7) . . ?
O2 O6 O5 106.4(9) . . ?
O2 O6 S1 43.3(5) . . ?
O5 O6 S1 73.7(6) . . ?
O2 O6 S2 162.2(6) . . ?
O5 O6 S2 62.3(6) . . ?
S1 O6 S2 118.9(4) . . ?
C5 C1 C2 107.9(5) . . ?
C5 C1 C6 125.5(5) . . ?
C2 C1 C6 126.0(5) . . ?
C5 C1 Rh1 71.3(3) . . ?
C2 C1 Rh1 68.2(3) . . ?
C6 C1 Rh1 132.8(4) . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 C7 125.5(5) . . ?
C1 C2 C7 126.7(5) . . ?
C3 C2 Rh1 71.2(3) . . ?
C1 C2 Rh1 74.9(3) . . ?
C7 C2 Rh1 123.1(4) . . ?
C4 C3 C2 108.1(5) . . ?
C4 C3 C8 125.1(5) . . ?
C2 C3 C8 126.7(6) . . ?
C4 C3 Rh1 72.0(3) . . ?
C2 C3 Rh1 71.3(3) . . ?
C8 C3 Rh1 125.5(4) . . ?
C3 C4 C5 108.5(5) . . ?
C3 C4 C9 125.4(6) . . ?
C5 C4 C9 125.8(6) . . ?
C3 C4 Rh1 70.9(3) . . ?
C5 C4 Rh1 73.8(3) . . ?
C9 C4 Rh1 125.8(4) . . ?
C1 C5 C4 107.8(5) . . ?
C1 C5 C10 125.3(5) . . ?
C4 C5 C10 126.7(5) . . ?
C1 C5 Rh1 72.6(3) . . ?
C4 C5 Rh1 69.4(3) . . ?
C10 C5 Rh1 128.0(4) . . ?
C1 C6 C11 110.1(5) . . ?
C1 C6 H6A 109.8 . . ?
C11 C6 H6A 109.6 . . ?
C1 C6 H6B 109.7 . . ?
C11 C6 H6B 109.6 . . ?
H6A C6 H6B 108.0 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.4 . . ?
C2 C7 H7C 109.6 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.7 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.2 . . ?
H8B C8 H8C 109.4 . . ?
C4 C9 H9A 109.3 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.4 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.4 . . ?
H9B C9 H9C 109.7 . . ?
C5 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
H10A C10 H10B 109.4 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.3 . . ?
H10B C10 H10C 109.4 . . ?
C12 C11 C6 114.3(5) . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C6 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.2 . . ?
C11 C12 H12C 109.7 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 107.7(5) . . ?
C17 C13 C18 126.3(5) . . ?
C14 C13 C18 125.8(5) . . ?
C17 C13 Rh2 74.0(3) . . ?
C14 C13 Rh2 71.7(3) . . ?
C18 C13 Rh2 124.2(4) . . ?
C15 C14 C13 108.1(5) . . ?
C15 C14 C19 125.3(5) . . ?
C13 C14 C19 126.5(5) . . ?
C15 C14 Rh2 72.2(3) . . ?
C13 C14 Rh2 70.3(3) . . ?
C19 C14 Rh2 127.0(4) . . ?
C14 C15 C16 108.0(5) . . ?
C14 C15 C20 125.8(5) . . ?
C16 C15 C20 125.8(5) . . ?
C14 C15 Rh2 70.8(3) . . ?
C16 C15 Rh2 72.4(3) . . ?
C20 C15 Rh2 127.4(4) . . ?
C17 C16 C15 108.1(5) . . ?
C17 C16 C21 127.6(5) . . ?
C15 C16 C21 124.0(5) . . ?
C17 C16 Rh2 72.0(3) . . ?
C15 C16 Rh2 70.4(3) . . ?
C21 C16 Rh2 128.3(4) . . ?
C16 C17 C13 108.1(5) . . ?
C16 C17 C22 126.2(5) . . ?
C13 C17 C22 125.7(5) . . ?
C16 C17 Rh2 71.5(3) . . ?
C13 C17 Rh2 68.7(3) . . ?
C22 C17 Rh2 128.0(4) . . ?
C13 C18 C23 113.5(5) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.7 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.8 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 H19A 109.3 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 109.3 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.6 . . ?
H19B C19 H19C 109.8 . . ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.6 . . ?
C15 C20 H20C 109.3 . . ?
H20A C20 H20C 109.4 . . ?
H20B C20 H20C 109.6 . . ?
C16 C21 H21A 109.7 . . ?
C16 C21 H21B 109.6 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.4 . . ?
H21B C21 H21C 109.1 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 109.1 . . ?
C17 C22 H22C 109.8 . . ?
H22A C22 H22C 109.3 . . ?
H22B C22 H22C 109.6 . . ?
C24 C23 C18 110.7(5) . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.2 . . ?
H24B C24 H24C 109.3 . . ?
Rh1 C25 Rh2 79.9(2) . . ?
Rh1 C25 H25A 115.2 . . ?
Rh2 C25 H25A 115.2 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.2 . . ?
H25A C25 H25B 112.4 . . ?
Rh2 C26 Rh1 79.9(2) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.1 . . ?
Rh2 C26 H26B 115.4 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -107.0(6) . . . . ?
O5 S1 O2 O6 -32.4(8) . . . . ?
Rh1 S1 O2 O6 88.6(9) . . . . ?
O4 S2 O3 O5 -126.8(7) . . . . ?
O6 S2 O3 O5 -25.8(6) . . . . ?
Rh2 S2 O3 O5 93.4(6) . . . . ?
S2 O3 O5 O6 29.1(7) . . . . ?
S2 O3 O5 S1 -12(2) . . . . ?
O4 S2 O5 O3 98.0(7) . . . . ?
O6 S2 O5 O3 148.9(7) . . . . ?
Rh2 S2 O5 O3 -111.6(4) . . . . ?
O3 S2 O5 O6 -148.9(7) . . . . ?
O4 S2 O5 O6 -50.9(8) . . . . ?
Rh2 S2 O5 O6 99.5(4) . . . . ?
O3 S2 O5 S1 174.7(9) . . . . ?
O4 S2 O5 S1 -87.3(8) . . . . ?
O6 S2 O5 S1 -36.4(4) . . . . ?
Rh2 S2 O5 S1 63.1(7) . . . . ?
S1 O2 O6 O5 42.4(10) . . . . ?
S1 O2 O6 S2 -6(3) . . . . ?
O3 O5 O6 O2 170.8(8) . . . . ?
S2 O5 O6 O2 -165.1(7) . . . . ?
S1 O5 O6 O2 -28.8(7) . . . . ?
O3 O5 O6 S1 -160.4(9) . . . . ?
S2 O5 O6 S1 -136.3(5) . . . . ?
O3 O5 O6 S2 -24.1(6) . . . . ?
S1 O5 O6 S2 136.3(5) . . . . ?
O1 S1 O6 O2 107.5(9) . . . . ?
O5 S1 O6 O2 137.6(11) . . . . ?
Rh1 S1 O6 O2 -128.1(9) . . . . ?
O2 S1 O6 O5 -137.6(11) . . . . ?
O1 S1 O6 O5 -30.1(7) . . . . ?
Rh1 S1 O6 O5 94.2(6) . . . . ?
O2 S1 O6 S2 178.1(10) . . . . ?
O1 S1 O6 S2 -74.4(5) . . . . ?
O5 S1 O6 S2 -44.3(6) . . . . ?
Rh1 S1 O6 S2 49.9(4) . . . . ?
O3 S2 O6 O2 81(2) . . . . ?
O4 S2 O6 O2 -161(2) . . . . ?
O5 S2 O6 O2 54(2) . . . . ?
Rh2 S2 O6 O2 -44(2) . . . . ?
O3 S2 O6 O5 27.5(7) . . . . ?
O4 S2 O6 O5 145.7(7) . . . . ?
Rh2 S2 O6 O5 -97.7(6) . . . . ?
O3 S2 O6 S1 76.8(5) . . . . ?
O4 S2 O6 S1 -165.0(4) . . . . ?
O5 S2 O6 S1 49.2(7) . . . . ?
Rh2 S2 O6 S1 -48.4(4) . . . . ?
C5 C1 C2 C3 -3.6(6) . . . . ?
C6 C1 C2 C3 168.0(5) . . . . ?
Rh1 C1 C2 C3 -64.1(4) . . . . ?
C5 C1 C2 C7 -179.2(5) . . . . ?
C6 C1 C2 C7 -7.6(9) . . . . ?
Rh1 C1 C2 C7 120.3(5) . . . . ?
C5 C1 C2 Rh1 60.5(4) . . . . ?
C6 C1 C2 Rh1 -127.9(5) . . . . ?
C1 C2 C3 C4 3.6(6) . . . . ?
C7 C2 C3 C4 179.2(5) . . . . ?
Rh1 C2 C3 C4 -63.0(4) . . . . ?
C1 C2 C3 C8 -172.6(6) . . . . ?
C7 C2 C3 C8 3.1(9) . . . . ?
Rh1 C2 C3 C8 120.8(6) . . . . ?
C1 C2 C3 Rh1 66.6(4) . . . . ?
C7 C2 C3 Rh1 -117.8(5) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C8 C3 C4 C5 174.0(6) . . . . ?
Rh1 C3 C4 C5 -64.7(4) . . . . ?
C2 C3 C4 C9 -176.6(6) . . . . ?
C8 C3 C4 C9 -0.4(10) . . . . ?
Rh1 C3 C4 C9 120.9(6) . . . . ?
C2 C3 C4 Rh1 62.5(4) . . . . ?
C8 C3 C4 Rh1 -121.2(6) . . . . ?
C2 C1 C5 C4 2.2(6) . . . . ?
C6 C1 C5 C4 -169.4(5) . . . . ?
Rh1 C1 C5 C4 60.9(4) . . . . ?
C2 C1 C5 C10 176.7(5) . . . . ?
C6 C1 C5 C10 5.1(9) . . . . ?
Rh1 C1 C5 C10 -124.7(6) . . . . ?
C2 C1 C5 Rh1 -58.6(4) . . . . ?
C6 C1 C5 Rh1 129.8(5) . . . . ?
C3 C4 C5 C1 0.0(6) . . . . ?
C9 C4 C5 C1 174.3(6) . . . . ?
Rh1 C4 C5 C1 -62.9(4) . . . . ?
C3 C4 C5 C10 -174.4(6) . . . . ?
C9 C4 C5 C10 0.0(10) . . . . ?
Rh1 C4 C5 C10 122.8(6) . . . . ?
C3 C4 C5 Rh1 62.9(4) . . . . ?
C9 C4 C5 Rh1 -122.8(6) . . . . ?
C5 C1 C6 C11 71.5(7) . . . . ?
C2 C1 C6 C11 -98.6(6) . . . . ?
Rh1 C1 C6 C11 168.7(4) . . . . ?
C1 C6 C11 C12 58.0(7) . . . . ?
C17 C13 C14 C15 3.1(6) . . . . ?
C18 C13 C14 C15 177.9(5) . . . . ?
Rh2 C13 C14 C15 -62.7(4) . . . . ?
C17 C13 C14 C19 -172.1(5) . . . . ?
C18 C13 C14 C19 2.6(9) . . . . ?
Rh2 C13 C14 C19 122.1(6) . . . . ?
C17 C13 C14 Rh2 65.8(4) . . . . ?
C18 C13 C14 Rh2 -119.4(6) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C19 C14 C15 C16 173.6(5) . . . . ?
Rh2 C14 C15 C16 -63.2(4) . . . . ?
C13 C14 C15 C20 -175.7(5) . . . . ?
C19 C14 C15 C20 -0.3(9) . . . . ?
Rh2 C14 C15 C20 122.9(6) . . . . ?
C13 C14 C15 Rh2 61.5(4) . . . . ?
C19 C14 C15 Rh2 -123.2(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C20 C15 C16 C17 173.6(5) . . . . ?
Rh2 C15 C16 C17 -62.5(4) . . . . ?
C14 C15 C16 C21 -174.1(5) . . . . ?
C20 C15 C16 C21 -0.2(9) . . . . ?
Rh2 C15 C16 C21 123.6(5) . . . . ?
C14 C15 C16 Rh2 62.2(4) . . . . ?
C20 C15 C16 Rh2 -123.9(6) . . . . ?
C15 C16 C17 C13 2.3(6) . . . . ?
C21 C16 C17 C13 175.8(5) . . . . ?
Rh2 C16 C17 C13 -59.2(4) . . . . ?
C15 C16 C17 C22 -174.4(5) . . . . ?
C21 C16 C17 C22 -0.9(10) . . . . ?
Rh2 C16 C17 C22 124.1(6) . . . . ?
C15 C16 C17 Rh2 61.5(4) . . . . ?
C21 C16 C17 Rh2 -124.9(6) . . . . ?
C14 C13 C17 C16 -3.3(6) . . . . ?
C18 C13 C17 C16 -178.0(5) . . . . ?
Rh2 C13 C17 C16 61.0(4) . . . . ?
C14 C13 C17 C22 173.4(5) . . . . ?
C18 C13 C17 C22 -1.3(9) . . . . ?
Rh2 C13 C17 C22 -122.3(6) . . . . ?
C14 C13 C17 Rh2 -64.3(4) . . . . ?
C18 C13 C17 Rh2 121.0(5) . . . . ?
C17 C13 C18 C23 93.1(7) . . . . ?
C14 C13 C18 C23 -80.6(7) . . . . ?
Rh2 C13 C18 C23 -171.9(4) . . . . ?
C13 C18 C23 C24 -178.4(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_sample3
_database_code_depnum_ccdc_archive 'CCDC 1953613'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1501(2)
_cell_length_b                   13.7683(3)
_cell_length_c                   21.2469(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2676.71(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14491
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      31.62
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.417
_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  0.588
_exptl_absorpt_correction_T_max  0.702

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            32024
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_theta_max         31.458
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8174
_reflns_number_gt                7892
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.888
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0332
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0657
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8174
_refine_ls_number_parameters     320
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+7.5613P] 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         1.42
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(14)

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

#==============================================================================
# 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 0.31757(3) 0.63391(2) 0.63413(2) 0.01109(6) Uani 1 1 d . . . . .
Rh2 Rh 0.27979(3) 0.45974(2) 0.58644(2) 0.01192(6) Uani 1 1 d . . . . .
S1 S 0.56232(14) 0.62196(15) 0.61456(8) 0.0433(4) Uani 1 1 d . . . . .
S2 S 0.52472(13) 0.44706(10) 0.56997(7) 0.0275(3) Uani 1 1 d . . . . .
O1 O 0.6108(5) 0.6814(4) 0.5632(2) 0.0386(11) Uani 0.9858 1 d . . P . .
O2 O 0.6571(6) 0.6029(5) 0.6632(3) 0.0298(13) Uani 0.6518 1 d . . P . .
O3 O 0.5701(4) 0.4563(3) 0.5065(2) 0.0253(8) Uani 0.8562 1 d . . P . .
O4 O 0.5967(5) 0.3723(5) 0.6052(2) 0.0480(13) Uani 1 1 d . . . . .
O5 O 0.595(2) 0.5488(15) 0.5474(9) 0.015(4) Uiso 0.158 1 d . . P . .
O6 O 0.6178(9) 0.5206(6) 0.6189(4) 0.0133(17) Uani 0.3482 1 d . . P . .
C1 C 0.1278(4) 0.7428(3) 0.6341(2) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.2661(5) 0.7913(3) 0.6271(2) 0.0139(7) Uani 1 1 d . . . . .
C3 C 0.3498(5) 0.7749(3) 0.6838(2) 0.0168(8) Uani 1 1 d . . . . .
C4 C 0.2664(5) 0.7127(3) 0.7238(2) 0.0168(8) Uani 1 1 d . . . . .
C5 C 0.1302(5) 0.6927(3) 0.6934(2) 0.0145(8) Uani 1 1 d . . . . .
C6 C -0.0025(5) 0.7532(3) 0.5918(2) 0.0158(8) Uani 1 1 d . . . . .
H6A H -0.0468 0.6885 0.5846 0.019 Uiso 1 1 d . U . . .
H6B H 0.0288 0.7794 0.5506 0.019 Uiso 1 1 d . U . . .
C7 C 0.3126(5) 0.8533(3) 0.5730(2) 0.0199(8) Uani 1 1 d . . . . .
H7A H 0.2810 0.9204 0.5803 0.024 Uiso 1 1 d . U . . .
H7B H 0.2676 0.8290 0.5341 0.024 Uiso 1 1 d . U . . .
H7C H 0.4191 0.8513 0.5689 0.024 Uiso 1 1 d . U . . .
C8 C 0.4930(6) 0.8197(4) 0.7003(3) 0.0276(11) Uani 1 1 d . . . . .
H8A H 0.5557 0.7710 0.7203 0.033 Uiso 1 1 d . U . . .
H8B H 0.4772 0.8739 0.7294 0.033 Uiso 1 1 d . U . . .
H8C H 0.5405 0.8437 0.6619 0.033 Uiso 1 1 d . U . . .
C9 C 0.3107(6) 0.6815(4) 0.7891(2) 0.0263(10) Uani 1 1 d . . . . .
H9A H 0.2985 0.7360 0.8183 0.031 Uiso 1 1 d . U . . .
H9B H 0.4132 0.6610 0.7888 0.031 Uiso 1 1 d . U . . .
H9C H 0.2490 0.6272 0.8026 0.031 Uiso 1 1 d . U . . .
C10 C 0.0052(5) 0.6358(4) 0.7205(2) 0.0190(8) Uani 1 1 d . . . . .
H10A H -0.0499 0.6770 0.7497 0.023 Uiso 1 1 d . U . . .
H10B H 0.0432 0.5792 0.7431 0.023 Uiso 1 1 d . U . . .
H10C H -0.0592 0.6143 0.6864 0.023 Uiso 1 1 d . U . . .
C11 C -0.1170(5) 0.8212(4) 0.6211(2) 0.0204(9) Uani 1 1 d . . . . .
H11A H -0.2006 0.8271 0.5918 0.024 Uiso 1 1 d . U . . .
H11B H -0.1538 0.7914 0.6605 0.024 Uiso 1 1 d . U . . .
C12 C -0.0599(6) 0.9221(4) 0.6359(3) 0.0267(10) Uani 1 1 d . . . . .
H12A H -0.0261 0.9532 0.5971 0.032 Uiso 1 1 d . U . . .
H12B H 0.0216 0.9173 0.6658 0.032 Uiso 1 1 d . U . . .
H12C H -0.1384 0.9611 0.6547 0.032 Uiso 1 1 d . U . . .
C13 C 0.2039(5) 0.3087(3) 0.59967(19) 0.0141(8) Uani 1 1 d . . . . .
C14 C 0.2363(5) 0.3230(3) 0.5337(2) 0.0142(8) Uani 1 1 d . . . . .
C15 C 0.1407(5) 0.3956(3) 0.5099(2) 0.0158(8) Uani 1 1 d . . . . .
C16 C 0.0446(5) 0.4250(3) 0.5602(2) 0.0138(8) Uani 1 1 d . . . . .
C17 C 0.0827(5) 0.3700(3) 0.6151(2) 0.0153(7) Uani 1 1 d . . . . .
C18 C 0.2774(5) 0.2361(3) 0.6422(2) 0.0175(8) Uani 1 1 d . . . . .
H18A H 0.2652 0.2573 0.6864 0.021 Uiso 1 1 d . U . . .
H18B H 0.3832 0.2351 0.6328 0.021 Uiso 1 1 d . U . . .
C19 C 0.3444(5) 0.2672(3) 0.4952(2) 0.0203(9) Uani 1 1 d . . . . .
H19A H 0.3951 0.3116 0.4665 0.024 Uiso 1 1 d . U . . .
H19B H 0.2930 0.2174 0.4708 0.024 Uiso 1 1 d . U . . .
H19C H 0.4155 0.2361 0.5231 0.024 Uiso 1 1 d . U . . .
C20 C 0.1301(6) 0.4287(4) 0.4431(2) 0.0228(10) Uani 1 1 d . . . . .
H20A H 0.0612 0.3871 0.4203 0.027 Uiso 1 1 d . U . . .
H20B H 0.2265 0.4247 0.4232 0.027 Uiso 1 1 d . U . . .
H20C H 0.0956 0.4961 0.4420 0.027 Uiso 1 1 d . U . . .
C21 C -0.0802(5) 0.4935(3) 0.5531(2) 0.0204(9) Uani 1 1 d . . . . .
H21A H -0.1160 0.5125 0.5947 0.024 Uiso 1 1 d . U . . .
H21B H -0.1590 0.4618 0.5296 0.024 Uiso 1 1 d . U . . .
H21C H -0.0476 0.5514 0.5301 0.024 Uiso 1 1 d . U . . .
C22 C 0.0031(5) 0.3704(4) 0.6764(2) 0.0232(9) Uani 1 1 d . . . . .
H22A H 0.0736 0.3652 0.7110 0.028 Uiso 1 1 d . U . . .
H22B H -0.0647 0.3155 0.6780 0.028 Uiso 1 1 d . U . . .
H22C H -0.0518 0.4313 0.6806 0.028 Uiso 1 1 d . U . . .
C23 C 0.2163(5) 0.1329(3) 0.6352(2) 0.0195(7) Uani 1 1 d . . . . .
H23A H 0.1099 0.1334 0.6437 0.023 Uiso 1 1 d . U . . .
H23B H 0.2313 0.1101 0.5915 0.023 Uiso 1 1 d . U . . .
C24 C 0.2916(6) 0.0628(3) 0.6808(2) 0.0232(9) Uani 1 1 d . . . . .
H24A H 0.2829 0.0877 0.7239 0.028 Uiso 1 1 d . U . . .
H24B H 0.3953 0.0570 0.6697 0.028 Uiso 1 1 d . U . . .
H24C H 0.2452 -0.0012 0.6781 0.028 Uiso 1 1 d . U . . .
C25 C 0.2911(5) 0.5932(3) 0.54267(19) 0.0147(8) Uani 1 1 d . . . . .
H25A H 0.3775 0.6029 0.5153 0.018 Uiso 1 1 d . U . . .
H25B H 0.1995 0.6153 0.5225 0.018 Uiso 1 1 d . U . . .
C26 C 0.3339(5) 0.5001(3) 0.6761(2) 0.0175(8) Uani 1 1 d . . . . .
H26A H 0.4336 0.4816 0.6899 0.021 Uiso 1 1 d . U . . .
H26B H 0.2593 0.4861 0.7086 0.021 Uiso 1 1 d . 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 C25 2.037(4) . ?
Rh1 C26 2.052(5) . ?
Rh1 C2 2.223(4) . ?
Rh1 C3 2.229(4) . ?
Rh1 C4 2.242(4) . ?
Rh1 C5 2.276(4) . ?
Rh1 S1 2.2837(13) . ?
Rh1 C1 2.294(4) . ?
Rh1 Rh2 2.6261(4) . ?
Rh2 C26 2.046(4) . ?
Rh2 C25 2.062(4) . ?
Rh2 C13 2.211(4) . ?
Rh2 C14 2.227(4) . ?
Rh2 C15 2.246(4) . ?
Rh2 C17 2.270(4) . ?
Rh2 C16 2.274(4) . ?
Rh2 S2 2.2750(12) . ?
S1 O2 1.373(6) . ?
S1 O1 1.434(5) . ?
S1 O6 1.487(9) . ?
S1 O5 1.77(2) . ?
S2 O3 1.417(5) . ?
S2 O4 1.433(5) . ?
S2 O5 1.62(2) . ?
S2 O6 1.684(9) . ?
O2 O6 1.514(10) . ?
O3 O5 1.56(2) . ?
O5 O6 1.58(2) . ?
C1 C5 1.436(6) . ?
C1 C2 1.438(6) . ?
C1 C6 1.500(6) . ?
C2 C3 1.445(6) . ?
C2 C7 1.494(6) . ?
C3 C4 1.427(6) . ?
C3 C8 1.490(7) . ?
C4 C5 1.431(6) . ?
C4 C9 1.508(6) . ?
C5 C10 1.501(6) . ?
C6 C11 1.537(6) . ?
C6 H6A 0.9901 . ?
C6 H6B 0.9896 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9813 . ?
C7 H7C 0.9789 . ?
C8 H8A 0.9792 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9821 . ?
C9 H9A 0.9798 . ?
C9 H9B 0.9798 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9808 . ?
C10 H10B 0.9795 . ?
C10 H10C 0.9790 . ?
C11 C12 1.518(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9906 . ?
C12 H12A 0.9795 . ?
C12 H12B 0.9811 . ?
C12 H12C 0.9814 . ?
C13 C17 1.432(6) . ?
C13 C14 1.446(6) . ?
C13 C18 1.506(6) . ?
C14 C15 1.421(6) . ?
C14 C19 1.496(6) . ?
C15 C16 1.442(6) . ?
C15 C20 1.494(7) . ?
C16 C17 1.434(6) . ?
C16 C21 1.489(6) . ?
C17 C22 1.492(6) . ?
C18 C23 1.534(6) . ?
C18 H18A 0.9898 . ?
C18 H18B 0.9885 . ?
C19 H19A 0.9805 . ?
C19 H19B 0.9798 . ?
C19 H19C 0.9789 . ?
C20 H20A 0.9801 . ?
C20 H20B 0.9798 . ?
C20 H20C 0.9802 . ?
C21 H21A 0.9787 . ?
C21 H21B 0.9797 . ?
C21 H21C 0.9815 . ?
C22 H22A 0.9802 . ?
C22 H22B 0.9790 . ?
C22 H22C 0.9810 . ?
C23 C24 1.531(6) . ?
C23 H23A 0.9905 . ?
C23 H23B 0.9894 . ?
C24 H24A 0.9805 . ?
C24 H24B 0.9810 . ?
C24 H24C 0.9798 . ?
C25 H25A 0.9902 . ?
C25 H25B 0.9898 . ?
C26 H26A 0.9912 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Rh1 C26 100.15(17) . . ?
C25 Rh1 C2 100.31(16) . . ?
C26 Rh1 C2 156.92(17) . . ?
C25 Rh1 C3 135.00(16) . . ?
C26 Rh1 C3 124.49(17) . . ?
C2 Rh1 C3 37.90(16) . . ?
C25 Rh1 C4 156.81(17) . . ?
C26 Rh1 C4 94.61(17) . . ?
C2 Rh1 C4 62.68(15) . . ?
C3 Rh1 C4 37.22(16) . . ?
C25 Rh1 C5 122.44(17) . . ?
C26 Rh1 C5 97.69(18) . . ?
C2 Rh1 C5 62.02(15) . . ?
C3 Rh1 C5 61.83(16) . . ?
C4 Rh1 C5 36.91(16) . . ?
C25 Rh1 S1 85.58(14) . . ?
C26 Rh1 S1 86.73(15) . . ?
C2 Rh1 S1 105.41(12) . . ?
C3 Rh1 S1 91.10(13) . . ?
C4 Rh1 S1 113.21(14) . . ?
C5 Rh1 S1 149.88(12) . . ?
C25 Rh1 C1 95.18(17) . . ?
C26 Rh1 C1 129.94(18) . . ?
C2 Rh1 C1 37.09(15) . . ?
C3 Rh1 C1 62.02(16) . . ?
C4 Rh1 C1 61.68(16) . . ?
C5 Rh1 C1 36.62(15) . . ?
S1 Rh1 C1 142.11(12) . . ?
C25 Rh1 Rh2 50.57(11) . . ?
C26 Rh1 Rh2 50.04(13) . . ?
C2 Rh1 Rh2 146.76(11) . . ?
C3 Rh1 Rh2 174.43(12) . . ?
C4 Rh1 Rh2 137.95(12) . . ?
C5 Rh1 Rh2 116.06(11) . . ?
S1 Rh1 Rh2 89.60(6) . . ?
C1 Rh1 Rh2 119.82(10) . . ?
C26 Rh2 C25 99.54(17) . . ?
C26 Rh2 C13 102.33(17) . . ?
C25 Rh2 C13 155.71(16) . . ?
C26 Rh2 C14 137.88(17) . . ?
C25 Rh2 C14 122.38(16) . . ?
C13 Rh2 C14 38.02(15) . . ?
C26 Rh2 C15 156.71(18) . . ?
C25 Rh2 C15 93.00(16) . . ?
C13 Rh2 C15 62.88(15) . . ?
C14 Rh2 C15 37.05(15) . . ?
C26 Rh2 C17 95.18(17) . . ?
C25 Rh2 C17 130.27(17) . . ?
C13 Rh2 C17 37.25(16) . . ?
C14 Rh2 C17 62.13(16) . . ?
C15 Rh2 C17 61.97(16) . . ?
C26 Rh2 C16 120.97(18) . . ?
C25 Rh2 C16 97.17(17) . . ?
C13 Rh2 C16 62.33(15) . . ?
C14 Rh2 C16 61.92(16) . . ?
C15 Rh2 C16 37.20(16) . . ?
C17 Rh2 C16 36.78(15) . . ?
C26 Rh2 S2 85.73(14) . . ?
C25 Rh2 S2 87.10(13) . . ?
C13 Rh2 S2 104.88(12) . . ?
C14 Rh2 S2 91.95(12) . . ?
C15 Rh2 S2 114.62(12) . . ?
C17 Rh2 S2 141.47(12) . . ?
C16 Rh2 S2 151.45(12) . . ?
C26 Rh2 Rh1 50.25(13) . . ?
C25 Rh2 Rh1 49.74(11) . . ?
C13 Rh2 Rh1 148.36(11) . . ?
C14 Rh2 Rh1 171.78(11) . . ?
C15 Rh2 Rh1 135.48(11) . . ?
C17 Rh2 Rh1 119.88(11) . . ?
C16 Rh2 Rh1 114.29(11) . . ?
S2 Rh2 Rh1 89.99(4) . . ?
O2 S1 O1 119.0(3) . . ?
O2 S1 O6 63.8(4) . . ?
O1 S1 O6 118.5(4) . . ?
O2 S1 O5 112.9(7) . . ?
O1 S1 O5 70.1(7) . . ?
O6 S1 O5 57.3(7) . . ?
O2 S1 Rh1 119.7(3) . . ?
O1 S1 Rh1 113.6(2) . . ?
O6 S1 Rh1 113.0(3) . . ?
O5 S1 Rh1 110.8(6) . . ?
O3 S2 O4 115.3(3) . . ?
O3 S2 O5 61.4(7) . . ?
O4 S2 O5 126.4(7) . . ?
O3 S2 O6 112.7(4) . . ?
O4 S2 O6 82.9(4) . . ?
O5 S2 O6 57.3(7) . . ?
O3 S2 Rh2 115.36(19) . . ?
O4 S2 Rh2 115.3(2) . . ?
O5 S2 Rh2 111.9(7) . . ?
O6 S2 Rh2 110.9(3) . . ?
S1 O2 O6 61.8(4) . . ?
S2 O3 O5 65.6(7) . . ?
O3 O5 O6 110.8(13) . . ?
O3 O5 S2 53.0(7) . . ?
O6 O5 S2 63.5(8) . . ?
O3 O5 S1 152.6(13) . . ?
O6 O5 S1 52.2(7) . . ?
S2 O5 S1 100.7(10) . . ?
S1 O6 O2 54.4(4) . . ?
S1 O6 O5 70.5(8) . . ?
O2 O6 O5 116.3(10) . . ?
S1 O6 S2 110.7(5) . . ?
O2 O6 S2 162.4(6) . . ?
O5 O6 S2 59.2(8) . . ?
C5 C1 C2 107.5(4) . . ?
C5 C1 C6 125.7(4) . . ?
C2 C1 C6 126.3(4) . . ?
C5 C1 Rh1 71.0(2) . . ?
C2 C1 Rh1 68.8(2) . . ?
C6 C1 Rh1 131.6(3) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 C7 125.5(4) . . ?
C1 C2 Rh1 74.1(2) . . ?
C3 C2 Rh1 71.3(2) . . ?
C7 C2 Rh1 123.3(3) . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 C8 125.3(4) . . ?
C2 C3 C8 126.7(4) . . ?
C4 C3 Rh1 71.9(2) . . ?
C2 C3 Rh1 70.8(2) . . ?
C8 C3 Rh1 126.0(3) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 C9 125.1(4) . . ?
C5 C4 C9 126.5(4) . . ?
C3 C4 Rh1 70.9(2) . . ?
C5 C4 Rh1 72.9(2) . . ?
C9 C4 Rh1 126.0(3) . . ?
C4 C5 C1 108.4(4) . . ?
C4 C5 C10 126.3(4) . . ?
C1 C5 C10 125.1(4) . . ?
C4 C5 Rh1 70.2(2) . . ?
C1 C5 Rh1 72.4(2) . . ?
C10 C5 Rh1 126.9(3) . . ?
C1 C6 C11 110.9(4) . . ?
C1 C6 H6A 109.4 . . ?
C11 C6 H6A 109.4 . . ?
C1 C6 H6B 109.6 . . ?
C11 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.4 . . ?
C2 C7 H7C 109.6 . . ?
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 109.4 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.4 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.4 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.7 . . ?
C12 C11 C6 114.0(4) . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11A 108.8 . . ?
C12 C11 H11B 108.7 . . ?
C6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.6 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.3 . . ?
C17 C13 C14 107.5(4) . . ?
C17 C13 C18 126.8(4) . . ?
C14 C13 C18 125.5(4) . . ?
C17 C13 Rh2 73.6(2) . . ?
C14 C13 Rh2 71.6(2) . . ?
C18 C13 Rh2 124.1(3) . . ?
C15 C14 C13 108.4(4) . . ?
C15 C14 C19 125.0(4) . . ?
C13 C14 C19 126.6(4) . . ?
C15 C14 Rh2 72.2(2) . . ?
C13 C14 Rh2 70.4(2) . . ?
C19 C14 Rh2 126.2(3) . . ?
C14 C15 C16 107.9(4) . . ?
C14 C15 C20 126.4(4) . . ?
C16 C15 C20 125.4(4) . . ?
C14 C15 Rh2 70.7(2) . . ?
C16 C15 Rh2 72.4(2) . . ?
C20 C15 Rh2 127.2(3) . . ?
C17 C16 C15 107.9(4) . . ?
C17 C16 C21 127.1(4) . . ?
C15 C16 C21 124.7(4) . . ?
C17 C16 Rh2 71.5(2) . . ?
C15 C16 Rh2 70.4(2) . . ?
C21 C16 Rh2 128.1(3) . . ?
C13 C17 C16 108.2(4) . . ?
C13 C17 C22 125.5(4) . . ?
C16 C17 C22 126.1(4) . . ?
C13 C17 Rh2 69.1(2) . . ?
C16 C17 Rh2 71.7(2) . . ?
C22 C17 Rh2 128.3(3) . . ?
C13 C18 C23 113.2(4) . . ?
C13 C18 H18A 108.8 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 109.0 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.4 . . ?
C15 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.6 . . ?
H21A C21 H21B 109.4 . . ?
C16 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.4 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.4 . . ?
C24 C23 C18 111.0(4) . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23A 109.5 . . ?
C24 C23 H23B 109.4 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.4 . . ?
Rh1 C25 Rh2 79.69(15) . . ?
Rh1 C25 H25A 115.4 . . ?
Rh2 C25 H25A 115.2 . . ?
Rh1 C25 H25B 115.4 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.71(16) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.4 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -109.6(5) . . . . ?
O5 S1 O2 O6 -30.5(8) . . . . ?
Rh1 S1 O2 O6 102.7(4) . . . . ?
O4 S2 O3 O5 -119.4(9) . . . . ?
O6 S2 O3 O5 -26.5(9) . . . . ?
Rh2 S2 O3 O5 102.3(8) . . . . ?
S2 O3 O5 O6 28.0(8) . . . . ?
S2 O3 O5 S1 -18(2) . . . . ?
O4 S2 O5 O3 101.7(7) . . . . ?
O6 S2 O5 O3 150.7(9) . . . . ?
Rh2 S2 O5 O3 -107.8(4) . . . . ?
O3 S2 O5 O6 -150.7(9) . . . . ?
O4 S2 O5 O6 -49.0(10) . . . . ?
Rh2 S2 O5 O6 101.5(6) . . . . ?
O3 S2 O5 S1 171.5(12) . . . . ?
O4 S2 O5 S1 -86.8(10) . . . . ?
O6 S2 O5 S1 -37.8(6) . . . . ?
Rh2 S2 O5 S1 63.6(9) . . . . ?
O2 S1 O5 O3 92(3) . . . . ?
O1 S1 O5 O3 -154(3) . . . . ?
O6 S1 O5 O3 59(3) . . . . ?
Rh1 S1 O5 O3 -46(3) . . . . ?
O2 S1 O5 O6 32.7(8) . . . . ?
O1 S1 O5 O6 146.8(8) . . . . ?
Rh1 S1 O5 O6 -104.7(6) . . . . ?
O2 S1 O5 S2 76.7(10) . . . . ?
O1 S1 O5 S2 -169.3(11) . . . . ?
O6 S1 O5 S2 44.0(7) . . . . ?
Rh1 S1 O5 S2 -60.7(10) . . . . ?
O1 S1 O6 O2 110.4(4) . . . . ?
O5 S1 O6 O2 146.3(9) . . . . ?
Rh1 S1 O6 O2 -113.0(4) . . . . ?
O2 S1 O6 O5 -146.3(9) . . . . ?
O1 S1 O6 O5 -35.9(9) . . . . ?
Rh1 S1 O6 O5 100.7(8) . . . . ?
O2 S1 O6 S2 169.3(7) . . . . ?
O1 S1 O6 S2 -80.3(5) . . . . ?
O5 S1 O6 S2 -44.4(8) . . . . ?
Rh1 S1 O6 S2 56.3(6) . . . . ?
S1 O2 O6 O5 35.7(9) . . . . ?
S1 O2 O6 S2 -35(2) . . . . ?
O3 O5 O6 S1 -155.1(13) . . . . ?
S2 O5 O6 S1 -130.3(7) . . . . ?
O3 O5 O6 O2 174.7(8) . . . . ?
S2 O5 O6 O2 -160.6(7) . . . . ?
S1 O5 O6 O2 -30.3(7) . . . . ?
O3 O5 O6 S2 -24.7(7) . . . . ?
S1 O5 O6 S2 130.3(7) . . . . ?
O3 S2 O6 S1 78.0(5) . . . . ?
O4 S2 O6 S1 -167.6(5) . . . . ?
O5 S2 O6 S1 50.2(9) . . . . ?
Rh2 S2 O6 S1 -53.1(6) . . . . ?
O3 S2 O6 O2 108(2) . . . . ?
O4 S2 O6 O2 -138(2) . . . . ?
O5 S2 O6 O2 80(2) . . . . ?
Rh2 S2 O6 O2 -23(2) . . . . ?
O3 S2 O6 O5 27.8(9) . . . . ?
O4 S2 O6 O5 142.3(9) . . . . ?
Rh2 S2 O6 O5 -103.3(8) . . . . ?
C5 C1 C2 C3 -3.0(4) . . . . ?
C6 C1 C2 C3 169.5(4) . . . . ?
Rh1 C1 C2 C3 -63.8(3) . . . . ?
C5 C1 C2 C7 -179.3(4) . . . . ?
C6 C1 C2 C7 -6.7(7) . . . . ?
Rh1 C1 C2 C7 120.0(4) . . . . ?
C5 C1 C2 Rh1 60.8(3) . . . . ?
C6 C1 C2 Rh1 -126.7(4) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
C7 C2 C3 C4 179.2(4) . . . . ?
Rh1 C2 C3 C4 -62.7(3) . . . . ?
C1 C2 C3 C8 -173.2(5) . . . . ?
C7 C2 C3 C8 3.2(7) . . . . ?
Rh1 C2 C3 C8 121.2(5) . . . . ?
C1 C2 C3 Rh1 65.7(3) . . . . ?
C7 C2 C3 Rh1 -118.0(4) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C8 C3 C4 C5 174.4(4) . . . . ?
Rh1 C3 C4 C5 -63.7(3) . . . . ?
C2 C3 C4 C9 -176.8(4) . . . . ?
C8 C3 C4 C9 -0.7(7) . . . . ?
Rh1 C3 C4 C9 121.1(4) . . . . ?
C2 C3 C4 Rh1 62.1(3) . . . . ?
C8 C3 C4 Rh1 -121.8(5) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
C9 C4 C5 C1 174.9(4) . . . . ?
Rh1 C4 C5 C1 -62.7(3) . . . . ?
C3 C4 C5 C10 -175.7(4) . . . . ?
C9 C4 C5 C10 -0.7(7) . . . . ?
Rh1 C4 C5 C10 121.8(4) . . . . ?
C3 C4 C5 Rh1 62.5(3) . . . . ?
C9 C4 C5 Rh1 -122.5(5) . . . . ?
C2 C1 C5 C4 2.0(5) . . . . ?
C6 C1 C5 C4 -170.6(4) . . . . ?
Rh1 C1 C5 C4 61.3(3) . . . . ?
C2 C1 C5 C10 177.6(4) . . . . ?
C6 C1 C5 C10 5.0(7) . . . . ?
Rh1 C1 C5 C10 -123.1(4) . . . . ?
C2 C1 C5 Rh1 -59.3(3) . . . . ?
C6 C1 C5 Rh1 128.1(4) . . . . ?
C5 C1 C6 C11 69.9(5) . . . . ?
C2 C1 C6 C11 -101.3(5) . . . . ?
Rh1 C1 C6 C11 165.7(3) . . . . ?
C1 C6 C11 C12 57.7(5) . . . . ?
C17 C13 C14 C15 2.8(5) . . . . ?
C18 C13 C14 C15 178.2(4) . . . . ?
Rh2 C13 C14 C15 -62.6(3) . . . . ?
C17 C13 C14 C19 -173.5(4) . . . . ?
C18 C13 C14 C19 1.9(7) . . . . ?
Rh2 C13 C14 C19 121.1(4) . . . . ?
C17 C13 C14 Rh2 65.4(3) . . . . ?
C18 C13 C14 Rh2 -119.2(4) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C19 C14 C15 C16 174.5(4) . . . . ?
Rh2 C14 C15 C16 -63.3(3) . . . . ?
C13 C14 C15 C20 -176.0(4) . . . . ?
C19 C14 C15 C20 0.4(7) . . . . ?
Rh2 C14 C15 C20 122.6(5) . . . . ?
C13 C14 C15 Rh2 61.4(3) . . . . ?
C19 C14 C15 Rh2 -122.2(4) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C20 C15 C16 C17 174.4(4) . . . . ?
Rh2 C15 C16 C17 -62.0(3) . . . . ?
C14 C15 C16 C21 -174.4(4) . . . . ?
C20 C15 C16 C21 -0.2(7) . . . . ?
Rh2 C15 C16 C21 123.4(4) . . . . ?
C14 C15 C16 Rh2 62.2(3) . . . . ?
C20 C15 C16 Rh2 -123.6(4) . . . . ?
C14 C13 C17 C16 -2.6(5) . . . . ?
C18 C13 C17 C16 -177.9(4) . . . . ?
Rh2 C13 C17 C16 61.4(3) . . . . ?
C14 C13 C17 C22 173.1(4) . . . . ?
C18 C13 C17 C22 -2.2(7) . . . . ?
Rh2 C13 C17 C22 -122.9(4) . . . . ?
C14 C13 C17 Rh2 -64.0(3) . . . . ?
C18 C13 C17 Rh2 120.7(4) . . . . ?
C15 C16 C17 C13 1.5(5) . . . . ?
C21 C16 C17 C13 176.0(4) . . . . ?
Rh2 C16 C17 C13 -59.8(3) . . . . ?
C15 C16 C17 C22 -174.2(4) . . . . ?
C21 C16 C17 C22 0.3(7) . . . . ?
Rh2 C16 C17 C22 124.5(5) . . . . ?
C15 C16 C17 Rh2 61.3(3) . . . . ?
C21 C16 C17 Rh2 -124.3(4) . . . . ?
C17 C13 C18 C23 93.9(5) . . . . ?
C14 C13 C18 C23 -80.6(5) . . . . ?
Rh2 C13 C18 C23 -171.4(3) . . . . ?
C13 C18 C23 C24 -178.3(4) . . . . ?

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

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


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

data_sample2
_database_code_depnum_ccdc_archive 'CCDC 1953612'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1016(2)
_cell_length_b                   13.7210(2)
_cell_length_c                   21.3715(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2668.94(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19204
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      31.79
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.421
_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  0.540
_exptl_absorpt_correction_T_max  0.701

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            32145
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_theta_max         31.414
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8059
_reflns_number_gt                7904
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0226
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0486
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8059
_refine_ls_number_parameters     315
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0001P)²+4.1321P] 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         1.40
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(10)

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

#==============================================================================
# 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 0.31680(2) 0.63370(2) 0.63404(2) 0.00736(5) Uani 1 1 d . . . . .
Rh2 Rh 0.27347(2) 0.45981(2) 0.58615(2) 0.00791(5) Uani 1 1 d . . . . .
S1 S 0.56016(9) 0.61011(7) 0.61076(4) 0.01660(16) Uani 1 1 d . . . . .
S2 S 0.52041(8) 0.45269(6) 0.56947(4) 0.01459(15) Uani 1 1 d . . . . .
O1 O 0.6152(3) 0.6728(2) 0.56105(12) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.6576(3) 0.5990(2) 0.66407(13) 0.0192(5) Uani 0.9157 1 d . . P . .
O3 O 0.5633(3) 0.4571(2) 0.50389(12) 0.0177(5) Uani 0.9523 1 d . . P . .
O4 O 0.5984(3) 0.3814(2) 0.60667(13) 0.0233(6) Uani 1 1 d . . . . .
O5 O 0.599(6) 0.547(4) 0.548(2) 0.021(10) Uiso 0.0477 1 d . . P . .
O6 O 0.616(2) 0.5194(16) 0.6194(10) 0.003(4) Uiso 0.0843 1 d . . P . .
C1 C 0.1306(3) 0.7444(2) 0.63484(15) 0.0098(5) Uani 1 1 d . . . . .
C2 C 0.2695(4) 0.7917(2) 0.62682(14) 0.0107(5) Uani 1 1 d . . . . .
C3 C 0.3551(3) 0.7740(2) 0.68274(15) 0.0115(6) Uani 1 1 d . . . . .
C4 C 0.2705(4) 0.7129(2) 0.72354(14) 0.0117(5) Uani 1 1 d . . . . .
C5 C 0.1324(3) 0.6941(2) 0.69379(14) 0.0113(5) Uani 1 1 d . . . . .
C6 C -0.0007(3) 0.7540(2) 0.59276(15) 0.0123(5) Uani 1 1 d . . . . .
H6A H -0.0431 0.6886 0.5850 0.015 Uiso 1 1 d . U . . .
H6B H 0.0306 0.7813 0.5520 0.015 Uiso 1 1 d . U . . .
C7 C 0.3170(4) 0.8532(2) 0.57255(14) 0.0155(6) Uani 1 1 d . . . . .
H7A H 0.4228 0.8455 0.5659 0.019 Uiso 1 1 d . U . . .
H7B H 0.2949 0.9218 0.5813 0.019 Uiso 1 1 d . U . . .
H7C H 0.2640 0.8327 0.5348 0.019 Uiso 1 1 d . U . . .
C8 C 0.5012(4) 0.8168(3) 0.69802(18) 0.0194(7) Uani 1 1 d . . . . .
H8A H 0.5614 0.7680 0.7196 0.023 Uiso 1 1 d . U . . .
H8B H 0.4878 0.8736 0.7253 0.023 Uiso 1 1 d . U . . .
H8C H 0.5503 0.8369 0.6594 0.023 Uiso 1 1 d . U . . .
C9 C 0.3169(4) 0.6818(2) 0.78807(15) 0.0177(6) Uani 1 1 d . . . . .
H9A H 0.2518 0.6298 0.8029 0.021 Uiso 1 1 d . U . . .
H9B H 0.3106 0.7376 0.8166 0.021 Uiso 1 1 d . U . . .
H9C H 0.4182 0.6579 0.7868 0.021 Uiso 1 1 d . U . . .
C10 C 0.0070(4) 0.6376(3) 0.72109(14) 0.0145(6) Uani 1 1 d . . . . .
H10A H -0.0583 0.6158 0.6875 0.017 Uiso 1 1 d . U . . .
H10B H -0.0479 0.6792 0.7501 0.017 Uiso 1 1 d . U . . .
H10C H 0.0452 0.5808 0.7437 0.017 Uiso 1 1 d . U . . .
C11 C -0.1189(4) 0.8203(2) 0.62167(16) 0.0159(6) Uani 1 1 d . . . . .
H11A H -0.2023 0.8256 0.5922 0.019 Uiso 1 1 d . U . . .
H11B H -0.1560 0.7895 0.6605 0.019 Uiso 1 1 d . U . . .
C12 C -0.0643(4) 0.9221(3) 0.63707(19) 0.0217(7) Uani 1 1 d . . . . .
H12A H -0.1449 0.9605 0.6548 0.026 Uiso 1 1 d . U . . .
H12B H -0.0286 0.9536 0.5989 0.026 Uiso 1 1 d . U . . .
H12C H 0.0159 0.9178 0.6676 0.026 Uiso 1 1 d . U . . .
C13 C 0.1979(3) 0.3083(2) 0.59950(14) 0.0107(5) Uani 1 1 d . . . . .
C14 C 0.2309(4) 0.3227(2) 0.53405(14) 0.0114(5) Uani 1 1 d . . . . .
C15 C 0.1340(3) 0.3956(2) 0.51031(14) 0.0114(5) Uani 1 1 d . . . . .
C16 C 0.0372(3) 0.4247(2) 0.56028(16) 0.0120(6) Uani 1 1 d . . . . .
C17 C 0.0754(3) 0.3698(2) 0.61486(14) 0.0108(5) Uani 1 1 d . . . . .
C18 C 0.2729(4) 0.2361(2) 0.64179(14) 0.0131(5) Uani 1 1 d . . . . .
H18A H 0.2606 0.2573 0.6857 0.016 Uiso 1 1 d . U . . .
H18B H 0.3793 0.2356 0.6323 0.016 Uiso 1 1 d . U . . .
C19 C 0.3404(4) 0.2674(2) 0.49582(16) 0.0168(6) Uani 1 1 d . . . . .
H19A H 0.2901 0.2155 0.4726 0.020 Uiso 1 1 d . U . . .
H19B H 0.4144 0.2384 0.5235 0.020 Uiso 1 1 d . U . . .
H19C H 0.3885 0.3117 0.4663 0.020 Uiso 1 1 d . U . . .
C20 C 0.1246(4) 0.4284(3) 0.44376(16) 0.0171(6) Uani 1 1 d . . . . .
H20A H 0.2233 0.4297 0.4254 0.020 Uiso 1 1 d . U . . .
H20B H 0.0820 0.4940 0.4421 0.020 Uiso 1 1 d . U . . .
H20C H 0.0625 0.3833 0.4201 0.020 Uiso 1 1 d . U . . .
C21 C -0.0872(4) 0.4941(2) 0.55300(16) 0.0155(6) Uani 1 1 d . . . . .
H21A H -0.1644 0.4639 0.5276 0.019 Uiso 1 1 d . U . . .
H21B H -0.0523 0.5535 0.5323 0.019 Uiso 1 1 d . U . . .
H21C H -0.1268 0.5106 0.5943 0.019 Uiso 1 1 d . U . . .
C22 C -0.0042(4) 0.3710(3) 0.67594(15) 0.0168(6) Uani 1 1 d . . . . .
H22A H 0.0670 0.3666 0.7103 0.020 Uiso 1 1 d . U . . .
H22B H -0.0715 0.3154 0.6779 0.020 Uiso 1 1 d . U . . .
H22C H -0.0601 0.4317 0.6798 0.020 Uiso 1 1 d . U . . .
C23 C 0.2122(3) 0.1320(2) 0.63471(15) 0.0143(5) Uani 1 1 d . . . . .
H23A H 0.1054 0.1321 0.6435 0.017 Uiso 1 1 d . U . . .
H23B H 0.2267 0.1096 0.5911 0.017 Uiso 1 1 d . U . . .
C24 C 0.2889(4) 0.0619(2) 0.67939(15) 0.0167(6) Uani 1 1 d . . . . .
H24A H 0.2420 -0.0022 0.6769 0.020 Uiso 1 1 d . U . . .
H24B H 0.2814 0.0868 0.7223 0.020 Uiso 1 1 d . U . . .
H24C H 0.3927 0.0561 0.6677 0.020 Uiso 1 1 d . U . . .
C25 C 0.2847(4) 0.5938(2) 0.54317(13) 0.0107(5) Uani 1 1 d . . . . .
H25A H 0.3701 0.6034 0.5152 0.013 Uiso 1 1 d . U . . .
H25B H 0.1918 0.6169 0.5242 0.013 Uiso 1 1 d . U . . .
C26 C 0.3312(4) 0.4986(2) 0.67543(14) 0.0114(5) Uani 1 1 d . . . . .
H26A H 0.4312 0.4788 0.6886 0.014 Uiso 1 1 d . U . . .
H26B H 0.2565 0.4850 0.7079 0.014 Uiso 1 1 d . 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 C25 2.039(3) . ?
Rh1 C26 2.058(3) . ?
Rh1 C3 2.216(3) . ?
Rh1 C2 2.216(3) . ?
Rh1 C4 2.240(3) . ?
Rh1 C5 2.266(3) . ?
Rh1 C1 2.276(3) . ?
Rh1 S1 2.2931(8) . ?
Rh1 Rh2 2.6258(3) . ?
Rh2 C26 2.049(3) . ?
Rh2 C25 2.058(3) . ?
Rh2 C13 2.209(3) . ?
Rh2 C14 2.220(3) . ?
Rh2 C15 2.239(3) . ?
Rh2 C17 2.270(3) . ?
Rh2 C16 2.272(3) . ?
Rh2 S2 2.2778(8) . ?
S1 O6 1.36(2) . ?
S1 O2 1.452(3) . ?
S1 O1 1.456(3) . ?
S1 O5 1.63(5) . ?
S1 S2 2.3613(13) . ?
S2 O4 1.447(3) . ?
S2 O3 1.456(3) . ?
S2 O5 1.55(6) . ?
S2 O6 1.65(2) . ?
O1 O5 1.76(6) . ?
O2 O6 1.50(2) . ?
O3 O5 1.59(6) . ?
O5 O6 1.57(6) . ?
C1 C2 1.433(4) . ?
C1 C5 1.436(4) . ?
C1 C6 1.501(4) . ?
C2 C3 1.447(4) . ?
C2 C7 1.498(4) . ?
C3 C4 1.434(4) . ?
C3 C8 1.490(5) . ?
C4 C5 1.432(4) . ?
C4 C9 1.504(4) . ?
C5 C10 1.498(4) . ?
C6 C11 1.539(5) . ?
C6 H6A 0.9906 . ?
C6 H6B 0.9902 . ?
C7 H7A 0.9794 . ?
C7 H7B 0.9802 . ?
C7 H7C 0.9811 . ?
C8 H8A 0.9802 . ?
C8 H8B 0.9811 . ?
C8 H8C 0.9783 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9804 . ?
C9 H9C 0.9794 . ?
C10 H10A 0.9790 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9803 . ?
C11 C12 1.518(5) . ?
C11 H11A 0.9889 . ?
C11 H11B 0.9908 . ?
C12 H12A 0.9797 . ?
C12 H12B 0.9790 . ?
C12 H12C 0.9808 . ?
C13 C17 1.437(4) . ?
C13 C14 1.444(4) . ?
C13 C18 1.505(4) . ?
C14 C15 1.427(4) . ?
C14 C19 1.496(4) . ?
C15 C16 1.440(4) . ?
C15 C20 1.494(4) . ?
C16 C17 1.431(4) . ?
C16 C21 1.488(4) . ?
C17 C22 1.493(4) . ?
C18 C23 1.538(4) . ?
C18 H18A 0.9890 . ?
C18 H18B 0.9892 . ?
C19 H19A 0.9811 . ?
C19 H19B 0.9805 . ?
C19 H19C 0.9797 . ?
C20 H20A 0.9802 . ?
C20 H20B 0.9806 . ?
C20 H20C 0.9791 . ?
C21 H21A 0.9796 . ?
C21 H21B 0.9804 . ?
C21 H21C 0.9797 . ?
C22 H22A 0.9814 . ?
C22 H22B 0.9786 . ?
C22 H22C 0.9799 . ?
C23 C24 1.524(4) . ?
C23 H23A 0.9902 . ?
C23 H23B 0.9903 . ?
C24 H24A 0.9795 . ?
C24 H24B 0.9808 . ?
C24 H24C 0.9808 . ?
C25 H25A 0.9895 . ?
C25 H25B 0.9895 . ?
C26 H26A 0.9904 . ?
C26 H26B 0.9897 . ?

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
C25 Rh1 C26 100.19(12) . . ?
C25 Rh1 C3 134.68(12) . . ?
C26 Rh1 C3 124.77(11) . . ?
C25 Rh1 C2 99.70(11) . . ?
C26 Rh1 C2 157.46(12) . . ?
C3 Rh1 C2 38.11(11) . . ?
C25 Rh1 C4 156.44(12) . . ?
C26 Rh1 C4 94.69(11) . . ?
C3 Rh1 C4 37.55(11) . . ?
C2 Rh1 C4 63.15(11) . . ?
C25 Rh1 C5 121.92(12) . . ?
C26 Rh1 C5 97.73(12) . . ?
C3 Rh1 C5 62.22(11) . . ?
C2 Rh1 C5 62.46(11) . . ?
C4 Rh1 C5 37.04(12) . . ?
C25 Rh1 C1 94.56(12) . . ?
C26 Rh1 C1 130.19(12) . . ?
C3 Rh1 C1 62.22(11) . . ?
C2 Rh1 C1 37.16(11) . . ?
C4 Rh1 C1 61.95(11) . . ?
C5 Rh1 C1 36.87(11) . . ?
C25 Rh1 S1 83.92(9) . . ?
C26 Rh1 S1 84.51(10) . . ?
C3 Rh1 S1 94.16(9) . . ?
C2 Rh1 S1 108.09(9) . . ?
C4 Rh1 S1 115.82(9) . . ?
C5 Rh1 S1 152.78(8) . . ?
C1 Rh1 S1 144.61(8) . . ?
C25 Rh1 Rh2 50.46(8) . . ?
C26 Rh1 Rh2 50.12(8) . . ?
C3 Rh1 Rh2 174.86(8) . . ?
C2 Rh1 Rh2 146.39(8) . . ?
C4 Rh1 Rh2 138.17(8) . . ?
C5 Rh1 Rh2 116.15(8) . . ?
C1 Rh1 Rh2 119.82(8) . . ?
S1 Rh1 Rh2 86.12(2) . . ?
C26 Rh2 C25 99.83(12) . . ?
C26 Rh2 C13 101.79(12) . . ?
C25 Rh2 C13 156.10(11) . . ?
C26 Rh2 C14 137.04(11) . . ?
C25 Rh2 C14 122.81(11) . . ?
C13 Rh2 C14 38.07(11) . . ?
C26 Rh2 C15 157.15(12) . . ?
C25 Rh2 C15 93.23(12) . . ?
C13 Rh2 C15 63.05(11) . . ?
C14 Rh2 C15 37.33(11) . . ?
C26 Rh2 C17 95.37(12) . . ?
C25 Rh2 C17 130.25(12) . . ?
C13 Rh2 C17 37.40(11) . . ?
C14 Rh2 C17 62.36(11) . . ?
C15 Rh2 C17 62.06(11) . . ?
C26 Rh2 C16 121.65(12) . . ?
C25 Rh2 C16 97.35(12) . . ?
C13 Rh2 C16 62.41(11) . . ?
C14 Rh2 C16 62.16(12) . . ?
C15 Rh2 C16 37.23(11) . . ?
C17 Rh2 C16 36.73(11) . . ?
C26 Rh2 S2 84.47(10) . . ?
C25 Rh2 S2 85.39(9) . . ?
C13 Rh2 S2 106.68(8) . . ?
C14 Rh2 S2 93.28(9) . . ?
C15 Rh2 S2 115.41(8) . . ?
C17 Rh2 S2 143.40(9) . . ?
C16 Rh2 S2 152.45(8) . . ?
C26 Rh2 Rh1 50.40(8) . . ?
C25 Rh2 Rh1 49.81(8) . . ?
C13 Rh2 Rh1 148.41(8) . . ?
C14 Rh2 Rh1 172.56(8) . . ?
C15 Rh2 Rh1 136.43(8) . . ?
C17 Rh2 Rh1 120.55(8) . . ?
C16 Rh2 Rh1 115.46(8) . . ?
S2 Rh2 Rh1 87.24(2) . . ?
O6 S1 O2 64.4(9) . . ?
O6 S1 O1 120.9(9) . . ?
O2 S1 O1 115.11(17) . . ?
O6 S1 O5 63(2) . . ?
O2 S1 O5 117(2) . . ?
O1 S1 O5 69(2) . . ?
O6 S1 Rh1 117.4(9) . . ?
O2 S1 Rh1 115.77(12) . . ?
O1 S1 Rh1 114.02(12) . . ?
O5 S1 Rh1 118(2) . . ?
O6 S1 S2 43.0(9) . . ?
O2 S1 S2 106.90(13) . . ?
O1 S1 S2 108.70(12) . . ?
O5 S1 S2 41(2) . . ?
Rh1 S1 S2 93.56(4) . . ?
O4 S2 O3 115.18(16) . . ?
O4 S2 O5 120(2) . . ?
O3 S2 O5 64(2) . . ?
O4 S2 O6 76.2(8) . . ?
O3 S2 O6 117.3(8) . . ?
O5 S2 O6 59(2) . . ?
O4 S2 Rh2 115.27(12) . . ?
O3 S2 Rh2 114.42(11) . . ?
O5 S2 Rh2 118(2) . . ?
O6 S2 Rh2 113.2(8) . . ?
O4 S2 S1 109.76(13) . . ?
O3 S2 S1 106.32(12) . . ?
O5 S2 S1 43(2) . . ?
O6 S2 S1 34.0(8) . . ?
Rh2 S2 S1 93.06(4) . . ?
S1 O1 O5 60.2(18) . . ?
S1 O2 O6 54.7(9) . . ?
S2 O3 O5 61(2) . . ?
S2 O5 O6 64(2) . . ?
S2 O5 O3 55(2) . . ?
O6 O5 O3 114(4) . . ?
S2 O5 S1 96(3) . . ?
O6 O5 S1 50.0(18) . . ?
O3 O5 S1 149(4) . . ?
S2 O5 O1 145(4) . . ?
O6 O5 O1 94(3) . . ?
O3 O5 O1 151(4) . . ?
S1 O5 O1 50.8(17) . . ?
S1 O6 O2 60.9(9) . . ?
S1 O6 O5 67(2) . . ?
O2 O6 O5 118(3) . . ?
S1 O6 S2 102.9(13) . . ?
O2 O6 S2 161.4(16) . . ?
O5 O6 S2 57(2) . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 C6 126.2(3) . . ?
C5 C1 C6 125.2(3) . . ?
C2 C1 Rh1 69.16(16) . . ?
C5 C1 Rh1 71.19(17) . . ?
C6 C1 Rh1 130.3(2) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C7 127.1(3) . . ?
C3 C2 C7 125.4(3) . . ?
C1 C2 Rh1 73.68(16) . . ?
C3 C2 Rh1 70.93(17) . . ?
C7 C2 Rh1 123.3(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 C8 125.2(3) . . ?
C2 C3 C8 126.5(3) . . ?
C4 C3 Rh1 72.14(17) . . ?
C2 C3 Rh1 70.96(16) . . ?
C8 C3 Rh1 125.8(2) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 127.1(3) . . ?
C3 C4 C9 124.9(3) . . ?
C5 C4 Rh1 72.47(16) . . ?
C3 C4 Rh1 70.32(17) . . ?
C9 C4 Rh1 126.4(2) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 C10 126.1(3) . . ?
C1 C5 C10 125.5(3) . . ?
C4 C5 Rh1 70.49(17) . . ?
C1 C5 Rh1 71.93(16) . . ?
C10 C5 Rh1 126.5(2) . . ?
C1 C6 C11 111.6(3) . . ?
C1 C6 H6A 109.3 . . ?
C11 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C11 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.4 . . ?
C3 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 109.4 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.4 . . ?
H9A C9 H9B 109.4 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.6 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.4 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.4 . . ?
C12 C11 C6 113.7(3) . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11A 108.9 . . ?
C12 C11 H11B 108.8 . . ?
C6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.4 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 107.6(3) . . ?
C17 C13 C18 127.0(3) . . ?
C14 C13 C18 125.3(3) . . ?
C17 C13 Rh2 73.60(17) . . ?
C14 C13 Rh2 71.40(16) . . ?
C18 C13 Rh2 123.8(2) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 125.0(3) . . ?
C13 C14 C19 126.7(3) . . ?
C15 C14 Rh2 72.06(17) . . ?
C13 C14 Rh2 70.53(16) . . ?
C19 C14 Rh2 126.0(2) . . ?
C14 C15 C16 108.0(3) . . ?
C14 C15 C20 125.8(3) . . ?
C16 C15 C20 126.0(3) . . ?
C14 C15 Rh2 70.61(17) . . ?
C16 C15 Rh2 72.61(18) . . ?
C20 C15 Rh2 127.1(2) . . ?
C17 C16 C15 108.1(3) . . ?
C17 C16 C21 127.3(3) . . ?
C15 C16 C21 124.4(3) . . ?
C17 C16 Rh2 71.55(17) . . ?
C15 C16 Rh2 70.16(17) . . ?
C21 C16 Rh2 127.6(2) . . ?
C16 C17 C13 108.1(3) . . ?
C16 C17 C22 126.1(3) . . ?
C13 C17 C22 125.6(3) . . ?
C16 C17 Rh2 71.72(17) . . ?
C13 C17 Rh2 69.00(16) . . ?
C22 C17 Rh2 128.0(2) . . ?
C13 C18 C23 112.9(3) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 109.0 . . ?
C13 C18 H18B 109.0 . . ?
C23 C18 H18B 109.0 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.4 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.4 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.4 . . ?
C16 C21 H21A 109.4 . . ?
C16 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.4 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 111.1(3) . . ?
C24 C23 H23A 109.3 . . ?
C18 C23 H23A 109.5 . . ?
C24 C23 H23B 109.4 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.4 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.73(10) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.2 . . ?
H25A C25 H25B 112.4 . . ?
Rh2 C26 Rh1 79.48(11) . . ?
Rh2 C26 H26A 115.4 . . ?
Rh1 C26 H26A 115.4 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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
O6 S1 O1 O5 37(2) . . . . ?
O2 S1 O1 O5 111(2) . . . . ?
Rh1 S1 O1 O5 -112(2) . . . . ?
S2 S1 O1 O5 -9(2) . . . . ?
O1 S1 O2 O6 -113.8(10) . . . . ?
O5 S1 O2 O6 -36(3) . . . . ?
Rh1 S1 O2 O6 109.6(10) . . . . ?
S2 S1 O2 O6 7.0(10) . . . . ?
O4 S2 O3 O5 -113(2) . . . . ?
O6 S2 O3 O5 -26(2) . . . . ?
Rh2 S2 O3 O5 110(2) . . . . ?
S1 S2 O3 O5 9(2) . . . . ?
O4 S2 O5 O6 -48(2) . . . . ?
O3 S2 O5 O6 -153(2) . . . . ?
Rh2 S2 O5 O6 101.5(17) . . . . ?
S1 S2 O5 O6 39.7(17) . . . . ?
O4 S2 O5 O3 105.3(13) . . . . ?
O6 S2 O5 O3 153(2) . . . . ?
Rh2 S2 O5 O3 -105.1(13) . . . . ?
S1 S2 O5 O3 -167(3) . . . . ?
O4 S2 O5 S1 -88(3) . . . . ?
O3 S2 O5 S1 167(3) . . . . ?
O6 S2 O5 S1 -39.7(17) . . . . ?
Rh2 S2 O5 S1 62(3) . . . . ?
O4 S2 O5 O1 -105(6) . . . . ?
O3 S2 O5 O1 149(7) . . . . ?
O6 S2 O5 O1 -57(5) . . . . ?
Rh2 S2 O5 O1 44(7) . . . . ?
S1 S2 O5 O1 -18(4) . . . . ?
S2 O3 O5 O6 26(2) . . . . ?
S2 O3 O5 S1 -26(6) . . . . ?
S2 O3 O5 O1 -143(8) . . . . ?
O6 S1 O5 S2 48(2) . . . . ?
O2 S1 O5 S2 85(3) . . . . ?
O1 S1 O5 S2 -167(3) . . . . ?
Rh1 S1 O5 S2 -60(3) . . . . ?
O2 S1 O5 O6 36(2) . . . . ?
O1 S1 O5 O6 145(2) . . . . ?
Rh1 S1 O5 O6 -108.4(16) . . . . ?
S2 S1 O5 O6 -48(2) . . . . ?
O6 S1 O5 O3 69(7) . . . . ?
O2 S1 O5 O3 106(7) . . . . ?
O1 S1 O5 O3 -146(8) . . . . ?
Rh1 S1 O5 O3 -39(8) . . . . ?
S2 S1 O5 O3 21(5) . . . . ?
O6 S1 O5 O1 -145(2) . . . . ?
O2 S1 O5 O1 -108.4(11) . . . . ?
Rh1 S1 O5 O1 106.9(11) . . . . ?
S2 S1 O5 O1 167(3) . . . . ?
S1 O1 O5 S2 23(5) . . . . ?
S1 O1 O5 O6 -26.4(16) . . . . ?
S1 O1 O5 O3 143(8) . . . . ?
O1 S1 O6 O2 105.2(6) . . . . ?
O5 S1 O6 O2 144(2) . . . . ?
Rh1 S1 O6 O2 -107.1(6) . . . . ?
S2 S1 O6 O2 -170.2(14) . . . . ?
O2 S1 O6 O5 -144(2) . . . . ?
O1 S1 O6 O5 -39(2) . . . . ?
Rh1 S1 O6 O5 109(2) . . . . ?
S2 S1 O6 O5 46(2) . . . . ?
O2 S1 O6 S2 170.2(14) . . . . ?
O1 S1 O6 S2 -84.7(12) . . . . ?
O5 S1 O6 S2 -46(2) . . . . ?
Rh1 S1 O6 S2 63.0(13) . . . . ?
S1 O2 O6 O5 38(3) . . . . ?
S1 O2 O6 S2 -31(4) . . . . ?
S2 O5 O6 S1 -124(2) . . . . ?
O3 O5 O6 S1 -148(4) . . . . ?
O1 O5 O6 S1 26.7(15) . . . . ?
S2 O5 O6 O2 -159.3(19) . . . . ?
O3 O5 O6 O2 177(2) . . . . ?
S1 O5 O6 O2 -35(2) . . . . ?
O1 O5 O6 O2 -9(3) . . . . ?
O3 O5 O6 S2 -24(2) . . . . ?
S1 O5 O6 S2 124(2) . . . . ?
O1 O5 O6 S2 151(3) . . . . ?
O4 S2 O6 S1 -169.9(13) . . . . ?
O3 S2 O6 S1 78.6(13) . . . . ?
O5 S2 O6 S1 52(3) . . . . ?
Rh2 S2 O6 S1 -58.0(13) . . . . ?
O4 S2 O6 O2 -142(5) . . . . ?
O3 S2 O6 O2 106(5) . . . . ?
O5 S2 O6 O2 80(5) . . . . ?
Rh2 S2 O6 O2 -30(5) . . . . ?
S1 S2 O6 O2 28(4) . . . . ?
O4 S2 O6 O5 138(3) . . . . ?
O3 S2 O6 O5 27(3) . . . . ?
Rh2 S2 O6 O5 -110(2) . . . . ?
S1 S2 O6 O5 -52(3) . . . . ?
C5 C1 C2 C3 -2.6(3) . . . . ?
C6 C1 C2 C3 171.3(3) . . . . ?
Rh1 C1 C2 C3 -63.3(2) . . . . ?
C5 C1 C2 C7 -179.5(3) . . . . ?
C6 C1 C2 C7 -5.7(5) . . . . ?
Rh1 C1 C2 C7 119.7(3) . . . . ?
C5 C1 C2 Rh1 60.8(2) . . . . ?
C6 C1 C2 Rh1 -125.4(3) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C7 C2 C3 C4 179.2(3) . . . . ?
Rh1 C2 C3 C4 -63.0(2) . . . . ?
C1 C2 C3 C8 -173.8(3) . . . . ?
C7 C2 C3 C8 3.2(5) . . . . ?
Rh1 C2 C3 C8 121.0(3) . . . . ?
C1 C2 C3 Rh1 65.15(19) . . . . ?
C7 C2 C3 Rh1 -117.8(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C8 C3 C4 C5 175.1(3) . . . . ?
Rh1 C3 C4 C5 -63.2(2) . . . . ?
C2 C3 C4 C9 -176.6(3) . . . . ?
C8 C3 C4 C9 -0.5(5) . . . . ?
Rh1 C3 C4 C9 121.2(3) . . . . ?
C2 C3 C4 Rh1 62.2(2) . . . . ?
C8 C3 C4 Rh1 -121.7(3) . . . . ?
C3 C4 C5 C1 -0.6(3) . . . . ?
C9 C4 C5 C1 174.9(3) . . . . ?
Rh1 C4 C5 C1 -62.4(2) . . . . ?
C3 C4 C5 C10 -176.8(3) . . . . ?
C9 C4 C5 C10 -1.3(5) . . . . ?
Rh1 C4 C5 C10 121.5(3) . . . . ?
C3 C4 C5 Rh1 61.8(2) . . . . ?
C9 C4 C5 Rh1 -122.7(3) . . . . ?
C2 C1 C5 C4 2.0(3) . . . . ?
C6 C1 C5 C4 -171.9(3) . . . . ?
Rh1 C1 C5 C4 61.5(2) . . . . ?
C2 C1 C5 C10 178.2(3) . . . . ?
C6 C1 C5 C10 4.2(5) . . . . ?
Rh1 C1 C5 C10 -122.4(3) . . . . ?
C2 C1 C5 Rh1 -59.5(2) . . . . ?
C6 C1 C5 Rh1 126.6(3) . . . . ?
C2 C1 C6 C11 -103.8(3) . . . . ?
C5 C1 C6 C11 69.0(4) . . . . ?
Rh1 C1 C6 C11 163.7(2) . . . . ?
C1 C6 C11 C12 57.5(4) . . . . ?
C17 C13 C14 C15 2.6(3) . . . . ?
C18 C13 C14 C15 178.7(3) . . . . ?
Rh2 C13 C14 C15 -62.6(2) . . . . ?
C17 C13 C14 C19 -173.8(3) . . . . ?
C18 C13 C14 C19 2.2(5) . . . . ?
Rh2 C13 C14 C19 121.0(3) . . . . ?
C17 C13 C14 Rh2 65.2(2) . . . . ?
C18 C13 C14 Rh2 -118.7(3) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C19 C14 C15 C16 174.7(3) . . . . ?
Rh2 C14 C15 C16 -63.4(2) . . . . ?
C13 C14 C15 C20 -176.0(3) . . . . ?
C19 C14 C15 C20 0.4(5) . . . . ?
Rh2 C14 C15 C20 122.3(3) . . . . ?
C13 C14 C15 Rh2 61.6(2) . . . . ?
C19 C14 C15 Rh2 -121.9(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C20 C15 C16 C17 174.5(3) . . . . ?
Rh2 C15 C16 C17 -61.8(2) . . . . ?
C14 C15 C16 C21 -175.2(3) . . . . ?
C20 C15 C16 C21 -1.0(5) . . . . ?
Rh2 C15 C16 C21 122.6(3) . . . . ?
C14 C15 C16 Rh2 62.1(2) . . . . ?
C20 C15 C16 Rh2 -123.6(3) . . . . ?
C15 C16 C17 C13 1.3(3) . . . . ?
C21 C16 C17 C13 176.7(3) . . . . ?
Rh2 C16 C17 C13 -59.6(2) . . . . ?
C15 C16 C17 C22 -174.8(3) . . . . ?
C21 C16 C17 C22 0.6(5) . . . . ?
Rh2 C16 C17 C22 124.2(3) . . . . ?
C15 C16 C17 Rh2 61.0(2) . . . . ?
C21 C16 C17 Rh2 -123.7(3) . . . . ?
C14 C13 C17 C16 -2.4(3) . . . . ?
C18 C13 C17 C16 -178.4(3) . . . . ?
Rh2 C13 C17 C16 61.4(2) . . . . ?
C14 C13 C17 C22 173.8(3) . . . . ?
C18 C13 C17 C22 -2.2(5) . . . . ?
Rh2 C13 C17 C22 -122.5(3) . . . . ?
C14 C13 C17 Rh2 -63.8(2) . . . . ?
C18 C13 C17 Rh2 120.3(3) . . . . ?
C17 C13 C18 C23 94.3(4) . . . . ?
C14 C13 C18 C23 -81.0(4) . . . . ?
Rh2 C13 C18 C23 -171.2(2) . . . . ?
C13 C18 C23 C24 -178.7(3) . . . . ?

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

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


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

data_sample7
_database_code_depnum_ccdc_archive 'CCDC 1953854'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0828(3)
_cell_length_b                   13.5665(6)
_cell_length_c                   21.9449(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2704.09(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11242
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      31.66
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.402
_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  0.374
_exptl_absorpt_correction_T_max  0.704

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            35285
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_theta_max         31.509
_diffrn_reflns_theta_min         2.854
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8244
_reflns_number_gt                7629
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_max     0.872
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0496
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0904
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8244
_refine_ls_number_parameters     320
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0183P)²+11.6516P] 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         1.24
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3049 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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.33516(5) 0.63215(3) 0.63520(2) 0.01515(9) Uani 1 1 d . . . . .
Rh2 Rh 0.30113(5) 0.45801(3) 0.58517(2) 0.01564(9) Uani 1 1 d . . . . .
S1 S 0.58562(19) 0.62856(19) 0.62419(12) 0.0465(5) Uani 1 1 d . . . . .
S2 S 0.54798(18) 0.43854(15) 0.57216(10) 0.0345(4) Uani 1 1 d . . . . .
O1 O 0.6333(6) 0.6874(6) 0.5724(3) 0.0474(16) Uani 0.9889 1 d . . P . .
O2 O 0.6777(13) 0.6025(13) 0.6626(6) 0.043(4) Uani 0.3855 1 d . . P . .
O3 O 0.5978(6) 0.4542(5) 0.5119(3) 0.0351(13) Uani 0.8752 1 d . . P . .
O4 O 0.6090(6) 0.3544(7) 0.6022(3) 0.058(2) Uani 1 1 d . . . . .
O5 O 0.614(3) 0.558(2) 0.5541(12) 0.014(5) Uiso 0.1359 1 d . . P . .
O6 O 0.6386(8) 0.5153(6) 0.6212(3) 0.0243(16) Uani 0.6145 1 d . . P . .
C1 C 0.1397(6) 0.7413(4) 0.6342(3) 0.0173(10) Uani 1 1 d . . . . .
C2 C 0.2782(7) 0.7914(4) 0.6272(3) 0.0186(11) Uani 1 1 d . . . . .
C3 C 0.3629(8) 0.7777(5) 0.6824(3) 0.0231(13) Uani 1 1 d . . . . .
C4 C 0.2792(7) 0.7136(5) 0.7214(3) 0.0221(12) Uani 1 1 d . . . . .
C5 C 0.1430(7) 0.6926(5) 0.6920(3) 0.0192(11) Uani 1 1 d . . . . .
C6 C 0.0105(6) 0.7539(4) 0.5929(3) 0.0178(11) Uani 1 1 d . . . . .
H6A H -0.0612 0.7002 0.6004 0.021 Uiso 1 1 d . U . . .
H6B H 0.0433 0.7495 0.5500 0.021 Uiso 1 1 d . U . . .
C7 C 0.3249(8) 0.8532(5) 0.5737(3) 0.0257(12) Uani 1 1 d . . . . .
H7A H 0.4312 0.8459 0.5673 0.031 Uiso 1 1 d . U . . .
H7B H 0.3018 0.9225 0.5818 0.031 Uiso 1 1 d . U . . .
H7C H 0.2723 0.8313 0.5371 0.031 Uiso 1 1 d . U . . .
C8 C 0.5059(9) 0.8248(6) 0.6976(4) 0.0368(18) Uani 1 1 d . . . . .
H8A H 0.5682 0.7775 0.7194 0.044 Uiso 1 1 d . U . . .
H8B H 0.4885 0.8825 0.7234 0.044 Uiso 1 1 d . U . . .
H8C H 0.5554 0.8453 0.6600 0.044 Uiso 1 1 d . U . . .
C9 C 0.3234(9) 0.6834(6) 0.7844(3) 0.0330(15) Uani 1 1 d . . . . .
H9A H 0.2667 0.6254 0.7968 0.040 Uiso 1 1 d . U . . .
H9B H 0.3042 0.7377 0.8128 0.040 Uiso 1 1 d . U . . .
H9C H 0.4288 0.6675 0.7849 0.040 Uiso 1 1 d . U . . .
C10 C 0.0179(7) 0.6361(5) 0.7191(3) 0.0262(13) Uani 1 1 d . . . . .
H10A H -0.0389 0.6794 0.7461 0.031 Uiso 1 1 d . U . . .
H10B H 0.0565 0.5804 0.7427 0.031 Uiso 1 1 d . U . . .
H10C H -0.0460 0.6114 0.6865 0.031 Uiso 1 1 d . U . . .
C11 C -0.0642(9) 0.8533(6) 0.6036(3) 0.0336(16) Uani 1 1 d . . . . .
H11A H 0.0010 0.9059 0.5876 0.040 Uiso 1 1 d . U . . .
H11B H -0.1565 0.8552 0.5798 0.040 Uiso 1 1 d . U . . .
C12 C -0.0999(9) 0.8772(6) 0.6689(4) 0.0366(17) Uani 1 1 d . . . . .
H12A H -0.0085 0.8832 0.6923 0.044 Uiso 1 1 d . U . . .
H12B H -0.1604 0.8243 0.6862 0.044 Uiso 1 1 d . U . . .
H12C H -0.1544 0.9395 0.6707 0.044 Uiso 1 1 d . U . . .
C13 C 0.2131(7) 0.3067(4) 0.5952(3) 0.0184(11) Uani 1 1 d . . . . .
C14 C 0.2563(6) 0.3207(5) 0.5324(3) 0.0183(11) Uani 1 1 d . . . . .
C15 C 0.1692(7) 0.3970(4) 0.5074(2) 0.0192(11) Uani 1 1 d . . . . .
C16 C 0.0668(6) 0.4295(4) 0.5541(3) 0.0169(11) Uani 1 1 d . . . . .
C17 C 0.0927(6) 0.3725(5) 0.6074(2) 0.0175(10) Uani 1 1 d . . . . .
C18 C 0.2754(7) 0.2309(5) 0.6385(3) 0.0249(12) Uani 1 1 d . . . . .
H18A H 0.2648 0.2557 0.6807 0.030 Uiso 1 1 d . U . . .
H18B H 0.3817 0.2230 0.6302 0.030 Uiso 1 1 d . U . . .
C19 C 0.3664(7) 0.2606(5) 0.4982(3) 0.0264(14) Uani 1 1 d . . . . .
H19A H 0.4258 0.3039 0.4722 0.032 Uiso 1 1 d . U . . .
H19B H 0.3151 0.2122 0.4728 0.032 Uiso 1 1 d . U . . .
H19C H 0.4308 0.2262 0.5271 0.032 Uiso 1 1 d . U . . .
C20 C 0.1703(9) 0.4307(5) 0.4424(3) 0.0307(15) Uani 1 1 d . . . . .
H20A H 0.1063 0.3880 0.4181 0.037 Uiso 1 1 d . U . . .
H20B H 0.2711 0.4276 0.4265 0.037 Uiso 1 1 d . U . . .
H20C H 0.1346 0.4988 0.4402 0.037 Uiso 1 1 d . U . . .
C21 C -0.0507(7) 0.5045(5) 0.5445(3) 0.0243(13) Uani 1 1 d . . . . .
H21A H -0.1266 0.4774 0.5176 0.029 Uiso 1 1 d . U . . .
H21B H -0.0079 0.5636 0.5259 0.029 Uiso 1 1 d . U . . .
H21C H -0.0947 0.5218 0.5839 0.029 Uiso 1 1 d . U . . .
C22 C 0.0021(7) 0.3740(5) 0.6638(3) 0.0245(12) Uani 1 1 d . . . . .
H22A H 0.0659 0.3641 0.6993 0.029 Uiso 1 1 d . U . . .
H22B H -0.0713 0.3211 0.6621 0.029 Uiso 1 1 d . U . . .
H22C H -0.0480 0.4377 0.6673 0.029 Uiso 1 1 d . U . . .
C23 C 0.2010(7) 0.1305(4) 0.6340(3) 0.0252(11) Uani 1 1 d . . . . .
H23A H 0.2112 0.1050 0.5919 0.030 Uiso 1 1 d . U . . .
H23B H 0.0947 0.1376 0.6429 0.030 Uiso 1 1 d . U . . .
C24 C 0.2690(9) 0.0569(5) 0.6786(3) 0.0340(16) Uani 1 1 d . . . . .
H24A H 0.2714 0.0859 0.7195 0.041 Uiso 1 1 d . U . . .
H24B H 0.3697 0.0412 0.6657 0.041 Uiso 1 1 d . U . . .
H24C H 0.2100 -0.0035 0.6793 0.041 Uiso 1 1 d . U . . .
C25 C 0.3222(7) 0.5951(4) 0.5460(2) 0.0189(11) Uani 1 1 d . . . . .
H25A H 0.4134 0.6055 0.5221 0.023 Uiso 1 1 d . U . . .
H25B H 0.2336 0.6195 0.5244 0.023 Uiso 1 1 d . U . . .
C26 C 0.3476(8) 0.4949(5) 0.6736(3) 0.0233(12) Uani 1 1 d . . . . .
H26A H 0.2693 0.4793 0.7035 0.028 Uiso 1 1 d . U . . .
H26B H 0.4464 0.4752 0.6882 0.028 Uiso 1 1 d . 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 C25 2.025(5) . ?
Rh1 C26 2.047(7) . ?
Rh1 C2 2.228(6) . ?
Rh1 C3 2.243(6) . ?
Rh1 C4 2.248(6) . ?
Rh1 S1 2.2881(18) . ?
Rh1 C5 2.296(6) . ?
Rh1 C1 2.312(5) . ?
Rh1 Rh2 2.6234(6) . ?
Rh2 C26 2.048(6) . ?
Rh2 C25 2.057(6) . ?
Rh2 C13 2.214(6) . ?
Rh2 C14 2.231(6) . ?
Rh2 C15 2.244(6) . ?
Rh2 C16 2.268(6) . ?
Rh2 C17 2.274(6) . ?
Rh2 S2 2.2756(17) . ?
S1 O2 1.238(13) . ?
S1 O1 1.455(7) . ?
S1 O6 1.611(8) . ?
S1 O5 1.83(3) . ?
S2 O3 1.413(6) . ?
S2 O4 1.431(8) . ?
S2 O6 1.709(8) . ?
S2 O5 1.77(3) . ?
O1 O5 1.81(3) . ?
O2 O6 1.533(16) . ?
O3 O5 1.69(3) . ?
O5 O6 1.60(3) . ?
C1 C5 1.430(8) . ?
C1 C2 1.438(8) . ?
C1 C6 1.493(8) . ?
C2 C3 1.446(8) . ?
C2 C7 1.504(8) . ?
C3 C4 1.437(9) . ?
C3 C8 1.486(10) . ?
C4 C5 1.423(9) . ?
C4 C9 1.499(8) . ?
C5 C10 1.495(9) . ?
C6 C11 1.528(9) . ?
C6 H6A 0.9904 . ?
C6 H6B 0.9898 . ?
C7 H7A 0.9808 . ?
C7 H7B 0.9797 . ?
C7 H7C 0.9805 . ?
C8 H8A 0.9795 . ?
C8 H8B 0.9788 . ?
C8 H8C 0.9806 . ?
C9 H9A 0.9787 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9812 . ?
C10 H10A 0.9807 . ?
C10 H10B 0.9805 . ?
C10 H10C 0.9808 . ?
C11 C12 1.503(10) . ?
C11 H11A 0.9915 . ?
C11 H11B 0.9889 . ?
C12 H12A 0.9798 . ?
C12 H12B 0.9806 . ?
C12 H12C 0.9806 . ?
C13 C17 1.437(8) . ?
C13 C14 1.445(8) . ?
C13 C18 1.509(8) . ?
C14 C15 1.414(9) . ?
C14 C19 1.493(8) . ?
C15 C16 1.453(8) . ?
C15 C20 1.498(8) . ?
C16 C17 1.423(8) . ?
C16 C21 1.489(8) . ?
C17 C22 1.486(8) . ?
C18 C23 1.525(9) . ?
C18 H18A 0.9892 . ?
C18 H18B 0.9887 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9790 . ?
C19 H19C 0.9816 . ?
C20 H20A 0.9785 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9805 . ?
C21 H21A 0.9803 . ?
C21 H21B 0.9799 . ?
C21 H21C 0.9801 . ?
C22 H22A 0.9797 . ?
C22 H22B 0.9808 . ?
C22 H22C 0.9793 . ?
C23 C24 1.528(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9798 . ?
C24 H24B 0.9807 . ?
C24 H24C 0.9799 . ?
C25 H25A 0.9907 . ?
C25 H25B 0.9908 . ?
C26 H26A 0.9908 . ?
C26 H26B 0.9894 . ?

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
C25 Rh1 C26 100.1(2) . . ?
C25 Rh1 C2 98.7(2) . . ?
C26 Rh1 C2 158.0(2) . . ?
C25 Rh1 C3 132.2(2) . . ?
C26 Rh1 C3 127.2(2) . . ?
C2 Rh1 C3 37.7(2) . . ?
C25 Rh1 C4 157.2(2) . . ?
C26 Rh1 C4 96.5(2) . . ?
C2 Rh1 C4 62.4(2) . . ?
C3 Rh1 C4 37.3(2) . . ?
C25 Rh1 S1 87.2(2) . . ?
C26 Rh1 S1 88.2(2) . . ?
C2 Rh1 S1 104.08(17) . . ?
C3 Rh1 S1 87.47(19) . . ?
C4 Rh1 S1 108.91(19) . . ?
C25 Rh1 C5 124.7(2) . . ?
C26 Rh1 C5 98.3(3) . . ?
C2 Rh1 C5 61.3(2) . . ?
C3 Rh1 C5 61.3(2) . . ?
C4 Rh1 C5 36.5(2) . . ?
S1 Rh1 C5 145.15(17) . . ?
C25 Rh1 C1 96.1(2) . . ?
C26 Rh1 C1 129.0(3) . . ?
C2 Rh1 C1 36.9(2) . . ?
C3 Rh1 C1 61.8(2) . . ?
C4 Rh1 C1 61.3(2) . . ?
S1 Rh1 C1 140.89(16) . . ?
C5 Rh1 C1 36.2(2) . . ?
C25 Rh1 Rh2 50.56(16) . . ?
C26 Rh1 Rh2 50.18(16) . . ?
C2 Rh1 Rh2 144.38(15) . . ?
C3 Rh1 Rh2 177.25(16) . . ?
C4 Rh1 Rh2 140.17(17) . . ?
S1 Rh1 Rh2 93.08(7) . . ?
C5 Rh1 Rh2 117.34(16) . . ?
C1 Rh1 Rh2 118.85(14) . . ?
C26 Rh2 C25 99.0(2) . . ?
C26 Rh2 C13 101.9(2) . . ?
C25 Rh2 C13 156.0(2) . . ?
C26 Rh2 C14 137.2(2) . . ?
C25 Rh2 C14 123.7(2) . . ?
C13 Rh2 C14 37.9(2) . . ?
C26 Rh2 C15 157.1(3) . . ?
C25 Rh2 C15 93.7(2) . . ?
C13 Rh2 C15 62.7(2) . . ?
C14 Rh2 C15 36.8(2) . . ?
C26 Rh2 C16 121.3(3) . . ?
C25 Rh2 C16 96.6(2) . . ?
C13 Rh2 C16 62.2(2) . . ?
C14 Rh2 C16 62.0(2) . . ?
C15 Rh2 C16 37.6(2) . . ?
C26 Rh2 C17 95.3(2) . . ?
C25 Rh2 C17 128.9(2) . . ?
C13 Rh2 C17 37.3(2) . . ?
C14 Rh2 C17 62.2(2) . . ?
C15 Rh2 C17 62.0(2) . . ?
C16 Rh2 C17 36.5(2) . . ?
C26 Rh2 S2 86.8(2) . . ?
C25 Rh2 S2 87.76(19) . . ?
C13 Rh2 S2 105.11(17) . . ?
C14 Rh2 S2 91.03(16) . . ?
C15 Rh2 S2 112.82(17) . . ?
C16 Rh2 S2 150.12(16) . . ?
C17 Rh2 S2 142.02(17) . . ?
C26 Rh2 Rh1 50.14(19) . . ?
C25 Rh2 Rh1 49.46(15) . . ?
C13 Rh2 Rh1 146.69(15) . . ?
C14 Rh2 Rh1 172.20(16) . . ?
C15 Rh2 Rh1 135.53(16) . . ?
C16 Rh2 Rh1 112.94(15) . . ?
C17 Rh2 Rh1 117.90(15) . . ?
S2 Rh2 Rh1 92.34(5) . . ?
O2 S1 O1 119.1(8) . . ?
O2 S1 O6 63.5(8) . . ?
O1 S1 O6 113.7(4) . . ?
O2 S1 O5 109.1(12) . . ?
O1 S1 O5 65.7(9) . . ?
O6 S1 O5 54.9(9) . . ?
O2 S1 Rh1 127.3(7) . . ?
O1 S1 Rh1 111.5(3) . . ?
O6 S1 Rh1 108.7(3) . . ?
O5 S1 Rh1 103.9(9) . . ?
O3 S2 O4 115.3(4) . . ?
O3 S2 O6 110.1(4) . . ?
O4 S2 O6 90.6(4) . . ?
O3 S2 O5 62.9(9) . . ?
O4 S2 O5 134.5(10) . . ?
O6 S2 O5 54.6(9) . . ?
O3 S2 Rh2 114.5(3) . . ?
O4 S2 Rh2 114.6(3) . . ?
O6 S2 Rh2 108.9(3) . . ?
O5 S2 Rh2 104.9(9) . . ?
S1 O1 O5 67.2(9) . . ?
S1 O2 O6 70.2(7) . . ?
S2 O3 O5 69.0(10) . . ?
O6 O5 O3 102.4(16) . . ?
O6 O5 S2 60.7(10) . . ?
O3 O5 S2 48.1(8) . . ?
O6 O5 O1 97.6(14) . . ?
O3 O5 O1 159.7(18) . . ?
S2 O5 O1 150.4(17) . . ?
O6 O5 S1 55.5(9) . . ?
O3 O5 S1 152.0(18) . . ?
S2 O5 S1 104.0(14) . . ?
O1 O5 S1 47.1(7) . . ?
O2 O6 O5 107.4(13) . . ?
O2 O6 S1 46.3(6) . . ?
O5 O6 S1 69.6(11) . . ?
O2 O6 S2 162.7(7) . . ?
O5 O6 S2 64.7(11) . . ?
S1 O6 S2 117.6(4) . . ?
C5 C1 C2 107.1(5) . . ?
C5 C1 C6 127.4(5) . . ?
C2 C1 C6 124.7(5) . . ?
C5 C1 Rh1 71.3(3) . . ?
C2 C1 Rh1 68.4(3) . . ?
C6 C1 Rh1 133.0(4) . . ?
C1 C2 C3 108.4(5) . . ?
C1 C2 C7 126.4(5) . . ?
C3 C2 C7 125.1(6) . . ?
C1 C2 Rh1 74.7(3) . . ?
C3 C2 Rh1 71.7(4) . . ?
C7 C2 Rh1 122.4(4) . . ?
C4 C3 C2 107.1(5) . . ?
C4 C3 C8 126.0(6) . . ?
C2 C3 C8 126.7(6) . . ?
C4 C3 Rh1 71.5(4) . . ?
C2 C3 Rh1 70.6(3) . . ?
C8 C3 Rh1 125.5(5) . . ?
C5 C4 C3 108.1(5) . . ?
C5 C4 C9 126.6(6) . . ?
C3 C4 C9 125.0(6) . . ?
C5 C4 Rh1 73.6(3) . . ?
C3 C4 Rh1 71.1(3) . . ?
C9 C4 Rh1 125.6(5) . . ?
C4 C5 C1 109.1(5) . . ?
C4 C5 C10 125.6(5) . . ?
C1 C5 C10 125.1(5) . . ?
C4 C5 Rh1 69.9(3) . . ?
C1 C5 Rh1 72.5(3) . . ?
C10 C5 Rh1 127.7(4) . . ?
C1 C6 C11 110.8(5) . . ?
C1 C6 H6A 109.4 . . ?
C11 C6 H6A 109.4 . . ?
C1 C6 H6B 109.5 . . ?
C11 C6 H6B 109.5 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.6 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 109.6 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.6 . . ?
C4 C9 H9C 109.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.4 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.3 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 115.6(6) . . ?
C12 C11 H11A 108.2 . . ?
C6 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C6 C11 H11B 108.5 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 109.4 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.4 . . ?
C17 C13 C14 107.6(5) . . ?
C17 C13 C18 126.2(5) . . ?
C14 C13 C18 126.0(5) . . ?
C17 C13 Rh2 73.6(3) . . ?
C14 C13 Rh2 71.7(3) . . ?
C18 C13 Rh2 124.0(4) . . ?
C15 C14 C13 108.4(5) . . ?
C15 C14 C19 125.3(5) . . ?
C13 C14 C19 126.2(6) . . ?
C15 C14 Rh2 72.1(3) . . ?
C13 C14 Rh2 70.4(3) . . ?
C19 C14 Rh2 126.5(4) . . ?
C14 C15 C16 107.8(5) . . ?
C14 C15 C20 126.2(6) . . ?
C16 C15 C20 125.7(6) . . ?
C14 C15 Rh2 71.1(3) . . ?
C16 C15 Rh2 72.1(3) . . ?
C20 C15 Rh2 127.4(4) . . ?
C17 C16 C15 108.0(5) . . ?
C17 C16 C21 127.3(5) . . ?
C15 C16 C21 124.6(5) . . ?
C17 C16 Rh2 72.0(3) . . ?
C15 C16 Rh2 70.3(3) . . ?
C21 C16 Rh2 126.7(4) . . ?
C16 C17 C13 108.1(5) . . ?
C16 C17 C22 125.9(6) . . ?
C13 C17 C22 125.8(5) . . ?
C16 C17 Rh2 71.5(3) . . ?
C13 C17 Rh2 69.1(3) . . ?
C22 C17 Rh2 129.2(4) . . ?
C13 C18 C23 113.7(6) . . ?
C13 C18 H18A 108.7 . . ?
C23 C18 H18A 108.8 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.8 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 H19A 109.6 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.4 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 109.7 . . ?
C15 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.4 . . ?
C16 C21 H21A 109.4 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.4 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.4 . . ?
C17 C22 H22C 109.6 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.4 . . ?
C18 C23 C24 111.2(6) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.4 . . ?
Rh1 C25 Rh2 80.0(2) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.2 . . ?
Rh1 C26 Rh2 79.7(2) . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26B 115.4 . . ?
Rh2 C26 H26B 115.3 . . ?
H26A C26 H26B 112.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 O5 99.1(13) . . . . ?
O6 S1 O1 O5 27.3(11) . . . . ?
Rh1 S1 O1 O5 -96.1(10) . . . . ?
O1 S1 O2 O6 -103.7(7) . . . . ?
O5 S1 O2 O6 -31.5(12) . . . . ?
Rh1 S1 O2 O6 94.1(7) . . . . ?
O4 S2 O3 O5 -129.0(11) . . . . ?
O6 S2 O3 O5 -28.4(11) . . . . ?
Rh2 S2 O3 O5 94.8(10) . . . . ?
S2 O3 O5 O6 29.3(10) . . . . ?
S2 O3 O5 O1 -160(6) . . . . ?
S2 O3 O5 S1 -6(3) . . . . ?
O3 S2 O5 O6 -146.8(12) . . . . ?
O4 S2 O5 O6 -47.0(15) . . . . ?
Rh2 S2 O5 O6 102.9(7) . . . . ?
O4 S2 O5 O3 99.8(10) . . . . ?
O6 S2 O5 O3 146.8(12) . . . . ?
Rh2 S2 O5 O3 -110.3(5) . . . . ?
O3 S2 O5 O1 166(4) . . . . ?
O4 S2 O5 O1 -94(4) . . . . ?
O6 S2 O5 O1 -47(3) . . . . ?
Rh2 S2 O5 O1 56(4) . . . . ?
O3 S2 O5 S1 177.2(16) . . . . ?
O4 S2 O5 S1 -83.0(16) . . . . ?
O6 S2 O5 S1 -36.0(8) . . . . ?
Rh2 S2 O5 S1 66.9(13) . . . . ?
S1 O1 O5 O6 -25.3(9) . . . . ?
S1 O1 O5 O3 164(6) . . . . ?
S1 O1 O5 S2 15(3) . . . . ?
O2 S1 O5 O6 34.9(13) . . . . ?
O1 S1 O5 O6 149.1(11) . . . . ?
Rh1 S1 O5 O6 -103.3(7) . . . . ?
O2 S1 O5 O3 78(4) . . . . ?
O1 S1 O5 O3 -168(4) . . . . ?
O6 S1 O5 O3 43(3) . . . . ?
Rh1 S1 O5 O3 -60(4) . . . . ?
O2 S1 O5 S2 73.4(15) . . . . ?
O1 S1 O5 S2 -172.5(16) . . . . ?
O6 S1 O5 S2 38.4(8) . . . . ?
Rh1 S1 O5 S2 -64.9(13) . . . . ?
O2 S1 O5 O1 -114.1(10) . . . . ?
O6 S1 O5 O1 -149.1(11) . . . . ?
Rh1 S1 O5 O1 107.6(5) . . . . ?
S1 O2 O6 O5 36.4(13) . . . . ?
S1 O2 O6 S2 -24(3) . . . . ?
O3 O5 O6 O2 171.8(11) . . . . ?
S2 O5 O6 O2 -163.5(8) . . . . ?
O1 O5 O6 O2 -4.9(16) . . . . ?
S1 O5 O6 O2 -27.3(9) . . . . ?
O3 O5 O6 S1 -160.9(16) . . . . ?
S2 O5 O6 S1 -136.2(8) . . . . ?
O1 O5 O6 S1 22.3(8) . . . . ?
O3 O5 O6 S2 -24.7(9) . . . . ?
O1 O5 O6 S2 158.6(15) . . . . ?
S1 O5 O6 S2 136.2(9) . . . . ?
O1 S1 O6 O2 112.0(9) . . . . ?
O5 S1 O6 O2 142.8(14) . . . . ?
Rh1 S1 O6 O2 -123.1(8) . . . . ?
O2 S1 O6 O5 -142.8(14) . . . . ?
O1 S1 O6 O5 -30.8(12) . . . . ?
Rh1 S1 O6 O5 94.1(11) . . . . ?
O2 S1 O6 S2 172.3(10) . . . . ?
O1 S1 O6 S2 -75.7(6) . . . . ?
O5 S1 O6 S2 -44.9(11) . . . . ?
Rh1 S1 O6 S2 49.2(5) . . . . ?
O3 S2 O6 O2 97(3) . . . . ?
O4 S2 O6 O2 -145(3) . . . . ?
O5 S2 O6 O2 66(3) . . . . ?
Rh2 S2 O6 O2 -29(3) . . . . ?
O3 S2 O6 O5 31.3(12) . . . . ?
O4 S2 O6 O5 148.6(12) . . . . ?
Rh2 S2 O6 O5 -95.1(12) . . . . ?
O3 S2 O6 S1 78.3(6) . . . . ?
O4 S2 O6 S1 -164.4(5) . . . . ?
O5 S2 O6 S1 47.0(12) . . . . ?
Rh2 S2 O6 S1 -48.1(5) . . . . ?
C5 C1 C2 C3 -3.2(6) . . . . ?
C6 C1 C2 C3 167.5(5) . . . . ?
Rh1 C1 C2 C3 -64.3(4) . . . . ?
C5 C1 C2 C7 -179.6(6) . . . . ?
C6 C1 C2 C7 -8.9(9) . . . . ?
Rh1 C1 C2 C7 119.3(6) . . . . ?
C5 C1 C2 Rh1 61.1(4) . . . . ?
C6 C1 C2 Rh1 -128.2(5) . . . . ?
C1 C2 C3 C4 3.7(7) . . . . ?
C7 C2 C3 C4 -179.8(6) . . . . ?
Rh1 C2 C3 C4 -62.6(4) . . . . ?
C1 C2 C3 C8 -173.4(7) . . . . ?
C7 C2 C3 C8 3.1(11) . . . . ?
Rh1 C2 C3 C8 120.3(7) . . . . ?
C1 C2 C3 Rh1 66.3(4) . . . . ?
C7 C2 C3 Rh1 -117.2(6) . . . . ?
C2 C3 C4 C5 -2.8(7) . . . . ?
C8 C3 C4 C5 174.3(7) . . . . ?
Rh1 C3 C4 C5 -64.8(4) . . . . ?
C2 C3 C4 C9 -177.3(6) . . . . ?
C8 C3 C4 C9 -0.2(11) . . . . ?
Rh1 C3 C4 C9 120.8(7) . . . . ?
C2 C3 C4 Rh1 62.0(4) . . . . ?
C8 C3 C4 Rh1 -120.9(7) . . . . ?
C3 C4 C5 C1 0.9(7) . . . . ?
C9 C4 C5 C1 175.2(6) . . . . ?
Rh1 C4 C5 C1 -62.3(4) . . . . ?
C3 C4 C5 C10 -174.2(6) . . . . ?
C9 C4 C5 C10 0.1(10) . . . . ?
Rh1 C4 C5 C10 122.6(6) . . . . ?
C3 C4 C5 Rh1 63.2(4) . . . . ?
C9 C4 C5 Rh1 -122.5(7) . . . . ?
C2 C1 C5 C4 1.4(7) . . . . ?
C6 C1 C5 C4 -168.9(5) . . . . ?
Rh1 C1 C5 C4 60.7(4) . . . . ?
C2 C1 C5 C10 176.6(6) . . . . ?
C6 C1 C5 C10 6.2(10) . . . . ?
Rh1 C1 C5 C10 -124.2(6) . . . . ?
C2 C1 C5 Rh1 -59.3(4) . . . . ?
C6 C1 C5 Rh1 130.4(6) . . . . ?
C5 C1 C6 C11 95.0(7) . . . . ?
C2 C1 C6 C11 -73.7(7) . . . . ?
Rh1 C1 C6 C11 -165.7(5) . . . . ?
C1 C6 C11 C12 -50.3(9) . . . . ?
C17 C13 C14 C15 2.9(7) . . . . ?
C18 C13 C14 C15 178.4(6) . . . . ?
Rh2 C13 C14 C15 -62.5(4) . . . . ?
C17 C13 C14 C19 -173.2(6) . . . . ?
C18 C13 C14 C19 2.3(10) . . . . ?
Rh2 C13 C14 C19 121.4(6) . . . . ?
C17 C13 C14 Rh2 65.3(4) . . . . ?
C18 C13 C14 Rh2 -119.1(6) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
C19 C14 C15 C16 174.4(6) . . . . ?
Rh2 C14 C15 C16 -63.2(4) . . . . ?
C13 C14 C15 C20 -175.6(6) . . . . ?
C19 C14 C15 C20 0.6(10) . . . . ?
Rh2 C14 C15 C20 123.0(6) . . . . ?
C13 C14 C15 Rh2 61.4(4) . . . . ?
C19 C14 C15 Rh2 -122.5(6) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C20 C15 C16 C17 173.8(6) . . . . ?
Rh2 C15 C16 C17 -62.5(4) . . . . ?
C14 C15 C16 C21 -175.8(6) . . . . ?
C20 C15 C16 C21 -2.0(10) . . . . ?
Rh2 C15 C16 C21 121.7(6) . . . . ?
C14 C15 C16 Rh2 62.5(4) . . . . ?
C20 C15 C16 Rh2 -123.7(6) . . . . ?
C15 C16 C17 C13 1.8(7) . . . . ?
C21 C16 C17 C13 177.5(6) . . . . ?
Rh2 C16 C17 C13 -59.7(4) . . . . ?
C15 C16 C17 C22 -173.0(6) . . . . ?
C21 C16 C17 C22 2.6(10) . . . . ?
Rh2 C16 C17 C22 125.5(6) . . . . ?
C15 C16 C17 Rh2 61.4(4) . . . . ?
C21 C16 C17 Rh2 -122.9(6) . . . . ?
C14 C13 C17 C16 -2.9(7) . . . . ?
C18 C13 C17 C16 -178.4(6) . . . . ?
Rh2 C13 C17 C16 61.2(4) . . . . ?
C14 C13 C17 C22 172.0(6) . . . . ?
C18 C13 C17 C22 -3.5(10) . . . . ?
Rh2 C13 C17 C22 -124.0(6) . . . . ?
C14 C13 C17 Rh2 -64.1(4) . . . . ?
C18 C13 C17 Rh2 120.4(6) . . . . ?
C17 C13 C18 C23 89.4(8) . . . . ?
C14 C13 C18 C23 -85.3(7) . . . . ?
Rh2 C13 C18 C23 -176.4(4) . . . . ?
C13 C18 C23 C24 179.8(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_sample8
_database_code_depnum_ccdc_archive 'CCDC 1953855'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0371(2)
_cell_length_b                   13.4875(3)
_cell_length_c                   22.1334(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2697.79(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15096
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      31.74
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.406
_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  0.589
_exptl_absorpt_correction_T_max  0.704

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            33323
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_theta_max         31.467
_diffrn_reflns_theta_min         2.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8241
_reflns_number_gt                7786
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0336
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0577
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8240
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+5.9505P] 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         1.36
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(12)

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

#==============================================================================
# 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 0.33536(3) 0.36751(2) 0.36480(2) 0.01137(6) Uani 1 1 d . . . . .
Rh2 Rh 0.29603(3) 0.54153(2) 0.41509(2) 0.01225(6) Uani 1 1 d . . . . .
S2 S 0.54485(11) 0.55444(10) 0.42895(5) 0.0251(2) Uani 1 1 d . . . . .
S3 S 0.58414(13) 0.38380(12) 0.38179(7) 0.0424(4) Uani 1 1 d . . . . .
O1 O 0.6387(4) 0.3201(3) 0.43005(17) 0.0317(8) Uani 1 1 d . . . . .
O2 O 0.6767(5) 0.4057(4) 0.3346(2) 0.0271(11) Uani 0.6366 1 d . . P . .
O3 O 0.5915(4) 0.5431(3) 0.49102(16) 0.0294(7) Uani 1 1 d . . . . .
O4 O 0.6144(4) 0.6342(5) 0.39670(18) 0.0532(13) Uani 1 1 d . . . . .
O6 O 0.6393(8) 0.4860(6) 0.3794(4) 0.0158(16) Uani 0.3634 1 d . . P . .
C1 C 0.1425(4) 0.2562(3) 0.36459(19) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.2822(4) 0.2076(3) 0.37329(17) 0.0150(7) Uani 1 1 d . . . . .
C3 C 0.3699(5) 0.2224(3) 0.31918(19) 0.0170(8) Uani 1 1 d . . . . .
C4 C 0.2863(5) 0.2851(3) 0.27902(17) 0.0170(7) Uani 1 1 d . . . . .
C5 C 0.1474(5) 0.3048(3) 0.30696(16) 0.0136(7) Uani 1 1 d . . . . .
C6 C 0.0108(4) 0.2445(3) 0.40495(19) 0.0162(8) Uani 1 1 d . . . . .
H6A H -0.0615 0.2978 0.3964 0.019 Uiso 1 1 d . U . . .
H6B H 0.0422 0.2509 0.4477 0.019 Uiso 1 1 d . U . . .
C7 C 0.3280(5) 0.1468(3) 0.42698(19) 0.0211(8) Uani 1 1 d . . . . .
H7A H 0.3064 0.0767 0.4193 0.025 Uiso 1 1 d . U . . .
H7B H 0.2729 0.1689 0.4627 0.025 Uiso 1 1 d . U . . .
H7C H 0.4342 0.1551 0.4341 0.025 Uiso 1 1 d . U . . .
C8 C 0.5165(6) 0.1772(4) 0.3064(2) 0.0296(11) Uani 1 1 d . . . . .
H8A H 0.5751 0.2228 0.2816 0.036 Uiso 1 1 d . U . . .
H8B H 0.5025 0.1147 0.2846 0.036 Uiso 1 1 d . U . . .
H8C H 0.5681 0.1644 0.3445 0.036 Uiso 1 1 d . U . . .
C9 C 0.3336(6) 0.3142(4) 0.2168(2) 0.0275(10) Uani 1 1 d . . . . .
H9A H 0.2751 0.3709 0.2032 0.033 Uiso 1 1 d . U . . .
H9B H 0.3186 0.2582 0.1892 0.033 Uiso 1 1 d . U . . .
H9C H 0.4388 0.3321 0.2173 0.033 Uiso 1 1 d . U . . .
C10 C 0.0228(5) 0.3611(3) 0.27887(19) 0.0202(8) Uani 1 1 d . . . . .
H10A H -0.0279 0.3186 0.2494 0.024 Uiso 1 1 d . U . . .
H10B H 0.0617 0.4199 0.2583 0.024 Uiso 1 1 d . U . . .
H10C H -0.0473 0.3814 0.3102 0.024 Uiso 1 1 d . U . . .
C11 C -0.0633(5) 0.1433(3) 0.39559(19) 0.0219(9) Uani 1 1 d . . . . .
H11A H 0.0026 0.0912 0.4122 0.026 Uiso 1 1 d . U . . .
H11B H -0.1565 0.1417 0.4190 0.026 Uiso 1 1 d . U . . .
C12 C -0.0974(5) 0.1186(4) 0.3301(2) 0.0262(10) Uani 1 1 d . . . . .
H12A H -0.0045 0.1092 0.3079 0.031 Uiso 1 1 d . U . . .
H12B H -0.1531 0.1734 0.3119 0.031 Uiso 1 1 d . U . . .
H12C H -0.1561 0.0578 0.3282 0.031 Uiso 1 1 d . U . . .
C13 C 0.2077(5) 0.6939(3) 0.40479(18) 0.0154(7) Uani 1 1 d . . . . .
C14 C 0.2517(4) 0.6794(3) 0.46691(19) 0.0152(7) Uani 1 1 d . . . . .
C15 C 0.1636(5) 0.6024(3) 0.49213(17) 0.0161(7) Uani 1 1 d . . . . .
C16 C 0.0613(4) 0.5698(3) 0.44583(19) 0.0153(8) Uani 1 1 d . . . . .
C17 C 0.0876(4) 0.6276(3) 0.39260(18) 0.0160(7) Uani 1 1 d . . . . .
C18 C 0.2714(5) 0.7692(3) 0.3619(2) 0.0190(8) Uani 1 1 d . . . . .
H18A H 0.2606 0.7445 0.3201 0.023 Uiso 1 1 d . U . . .
H18B H 0.3783 0.7769 0.3703 0.023 Uiso 1 1 d . U . . .
C19 C 0.3630(5) 0.7395(3) 0.5011(2) 0.0229(9) Uani 1 1 d . . . . .
H19A H 0.4154 0.6968 0.5298 0.027 Uiso 1 1 d . U . . .
H19B H 0.3122 0.7926 0.5232 0.027 Uiso 1 1 d . U . . .
H19C H 0.4341 0.7687 0.4728 0.027 Uiso 1 1 d . U . . .
C20 C 0.1651(6) 0.5685(3) 0.55654(19) 0.0256(9) Uani 1 1 d . . . . .
H20A H 0.1072 0.6147 0.5813 0.031 Uiso 1 1 d . U . . .
H20B H 0.2670 0.5663 0.5712 0.031 Uiso 1 1 d . U . . .
H20C H 0.1211 0.5021 0.5591 0.031 Uiso 1 1 d . U . . .
C21 C -0.0575(5) 0.4942(3) 0.4544(2) 0.0216(9) Uani 1 1 d . . . . .
H21A H -0.1008 0.4772 0.4152 0.026 Uiso 1 1 d . U . . .
H21B H -0.1349 0.5214 0.4808 0.026 Uiso 1 1 d . U . . .
H21C H -0.0155 0.4346 0.4730 0.026 Uiso 1 1 d . U . . .
C22 C -0.0028(5) 0.6251(3) 0.33658(19) 0.0211(8) Uani 1 1 d . . . . .
H22A H 0.0606 0.6374 0.3015 0.025 Uiso 1 1 d . U . . .
H22B H -0.0799 0.6762 0.3387 0.025 Uiso 1 1 d . U . . .
H22C H -0.0496 0.5597 0.3325 0.025 Uiso 1 1 d . U . . .
C23 C 0.1971(5) 0.8705(3) 0.36658(19) 0.0196(7) Uani 1 1 d . . . . .
H23A H 0.2080 0.8962 0.4082 0.024 Uiso 1 1 d . U . . .
H23B H 0.0902 0.8637 0.3579 0.024 Uiso 1 1 d . U . . .
C24 C 0.2660(5) 0.9442(3) 0.3221(2) 0.0248(9) Uani 1 1 d . . . . .
H24A H 0.2622 0.9167 0.2811 0.030 Uiso 1 1 d . U . . .
H24B H 0.3692 0.9568 0.3333 0.030 Uiso 1 1 d . U . . .
H24C H 0.2104 1.0067 0.3232 0.030 Uiso 1 1 d . U . . .
C25 C 0.3161(5) 0.4039(3) 0.45403(17) 0.0161(8) Uani 1 1 d . . . . .
H25A H 0.4065 0.3938 0.4786 0.019 Uiso 1 1 d . U . . .
H25B H 0.2262 0.3787 0.4744 0.019 Uiso 1 1 d . U . . .
C26 C 0.3464(5) 0.5063(3) 0.32702(18) 0.0165(7) Uani 1 1 d . . . . .
H26A H 0.2686 0.5216 0.2971 0.020 Uiso 1 1 d . U . . .
H26B H 0.4461 0.5270 0.3132 0.020 Uiso 1 1 d . 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 C25 2.042(4) . ?
Rh1 C26 2.052(4) . ?
Rh1 C2 2.218(4) . ?
Rh1 C3 2.225(4) . ?
Rh1 C4 2.244(4) . ?
Rh1 C5 2.288(4) . ?
Rh1 S3 2.2900(12) . ?
Rh1 C1 2.300(4) . ?
Rh1 Rh2 2.6219(4) . ?
Rh2 C25 2.055(4) . ?
Rh2 C26 2.057(4) . ?
Rh2 C13 2.216(4) . ?
Rh2 C14 2.222(4) . ?
Rh2 C15 2.239(4) . ?
Rh2 C16 2.260(4) . ?
Rh2 C17 2.268(4) . ?
Rh2 S2 2.2761(11) . ?
S2 O4 1.436(5) . ?
S2 O3 1.445(4) . ?
S2 O6 1.668(8) . ?
S2 S3 2.552(2) . ?
S3 O2 1.370(5) . ?
S3 O1 1.457(4) . ?
S3 O6 1.467(8) . ?
O2 O6 1.507(9) . ?
C1 C5 1.435(5) . ?
C1 C2 1.436(5) . ?
C1 C6 1.497(5) . ?
C2 C3 1.450(6) . ?
C2 C7 1.501(5) . ?
C3 C4 1.441(6) . ?
C3 C8 1.486(6) . ?
C4 C5 1.424(6) . ?
C4 C9 1.494(6) . ?
C5 C10 1.493(6) . ?
C6 C11 1.535(6) . ?
C6 H6A 0.9897 . ?
C6 H6B 0.9916 . ?
C7 H7A 0.9809 . ?
C7 H7B 0.9804 . ?
C7 H7C 0.9792 . ?
C8 H8A 0.9793 . ?
C8 H8B 0.9789 . ?
C8 H8C 0.9795 . ?
C9 H9A 0.9772 . ?
C9 H9B 0.9810 . ?
C9 H9C 0.9811 . ?
C10 H10A 0.9819 . ?
C10 H10B 0.9799 . ?
C10 H10C 0.9787 . ?
C11 C12 1.518(6) . ?
C11 H11A 0.9913 . ?
C11 H11B 0.9892 . ?
C12 H12A 0.9815 . ?
C12 H12B 0.9803 . ?
C12 H12C 0.9780 . ?
C13 C17 1.432(6) . ?
C13 C14 1.444(6) . ?
C13 C18 1.504(6) . ?
C14 C15 1.423(6) . ?
C14 C19 1.497(6) . ?
C15 C16 1.448(6) . ?
C15 C20 1.497(6) . ?
C16 C17 1.433(6) . ?
C16 C21 1.493(6) . ?
C17 C22 1.485(6) . ?
C18 C23 1.526(5) . ?
C18 H18A 0.9884 . ?
C18 H18B 0.9895 . ?
C19 H19A 0.9792 . ?
C19 H19B 0.9810 . ?
C19 H19C 0.9803 . ?
C20 H20A 0.9811 . ?
C20 H20B 0.9771 . ?
C20 H20C 0.9811 . ?
C21 H21A 0.9798 . ?
C21 H21B 0.9816 . ?
C21 H21C 0.9797 . ?
C22 H22A 0.9791 . ?
C22 H22B 0.9812 . ?
C22 H22C 0.9823 . ?
C23 C24 1.532(6) . ?
C23 H23A 0.9891 . ?
C23 H23B 0.9893 . ?
C24 H24A 0.9803 . ?
C24 H24B 0.9799 . ?
C24 H24C 0.9816 . ?
C25 H25A 0.9906 . ?
C25 H25B 0.9893 . ?
C26 H26A 0.9880 . ?
C26 H26B 0.9914 . ?

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
C25 Rh1 C26 100.31(15) . . ?
C25 Rh1 C2 97.66(15) . . ?
C26 Rh1 C2 158.75(15) . . ?
C25 Rh1 C3 131.47(15) . . ?
C26 Rh1 C3 127.64(15) . . ?
C2 Rh1 C3 38.10(14) . . ?
C25 Rh1 C4 156.97(16) . . ?
C26 Rh1 C4 96.69(15) . . ?
C2 Rh1 C4 63.08(14) . . ?
C3 Rh1 C4 37.62(15) . . ?
C25 Rh1 C5 124.50(16) . . ?
C26 Rh1 C5 98.34(16) . . ?
C2 Rh1 C5 61.80(14) . . ?
C3 Rh1 C5 61.65(15) . . ?
C4 Rh1 C5 36.61(15) . . ?
C25 Rh1 S3 84.36(13) . . ?
C26 Rh1 S3 86.07(13) . . ?
C2 Rh1 S3 106.99(11) . . ?
C3 Rh1 S3 91.22(12) . . ?
C4 Rh1 S3 112.35(12) . . ?
C5 Rh1 S3 148.85(11) . . ?
C25 Rh1 C1 95.41(16) . . ?
C26 Rh1 C1 129.14(16) . . ?
C2 Rh1 C1 37.00(14) . . ?
C3 Rh1 C1 62.04(14) . . ?
C4 Rh1 C1 61.67(15) . . ?
C5 Rh1 C1 36.44(14) . . ?
S3 Rh1 C1 143.79(10) . . ?
C25 Rh1 Rh2 50.42(10) . . ?
C26 Rh1 Rh2 50.45(11) . . ?
C2 Rh1 Rh2 143.64(10) . . ?
C3 Rh1 Rh2 178.08(11) . . ?
C4 Rh1 Rh2 140.87(11) . . ?
C5 Rh1 Rh2 117.87(10) . . ?
S3 Rh1 Rh2 88.71(5) . . ?
C1 Rh1 Rh2 118.84(9) . . ?
C25 Rh2 C26 99.73(16) . . ?
C25 Rh2 C13 155.88(16) . . ?
C26 Rh2 C13 101.34(15) . . ?
C25 Rh2 C14 123.76(15) . . ?
C26 Rh2 C14 136.27(16) . . ?
C13 Rh2 C14 37.99(15) . . ?
C25 Rh2 C15 93.38(15) . . ?
C26 Rh2 C15 157.60(16) . . ?
C13 Rh2 C15 62.99(14) . . ?
C14 Rh2 C15 37.19(14) . . ?
C25 Rh2 C16 96.26(16) . . ?
C26 Rh2 C16 122.14(17) . . ?
C13 Rh2 C16 62.40(14) . . ?
C14 Rh2 C16 62.22(14) . . ?
C15 Rh2 C16 37.55(15) . . ?
C25 Rh2 C17 128.89(17) . . ?
C26 Rh2 C17 95.42(16) . . ?
C13 Rh2 C17 37.22(15) . . ?
C14 Rh2 C17 62.28(15) . . ?
C15 Rh2 C17 62.32(14) . . ?
C16 Rh2 C17 36.89(14) . . ?
C25 Rh2 S2 85.72(13) . . ?
C26 Rh2 S2 85.79(13) . . ?
C13 Rh2 S2 107.37(11) . . ?
C14 Rh2 S2 92.56(11) . . ?
C15 Rh2 S2 113.41(11) . . ?
C16 Rh2 S2 150.89(11) . . ?
C17 Rh2 S2 144.18(12) . . ?
C25 Rh2 Rh1 50.01(10) . . ?
C26 Rh2 Rh1 50.27(11) . . ?
C13 Rh2 Rh1 146.64(10) . . ?
C14 Rh2 Rh1 173.26(11) . . ?
C15 Rh2 Rh1 136.38(10) . . ?
C16 Rh2 Rh1 113.96(10) . . ?
C17 Rh2 Rh1 118.54(11) . . ?
S2 Rh2 Rh1 89.53(3) . . ?
O4 S2 O3 115.1(2) . . ?
O4 S2 O6 82.2(4) . . ?
O3 S2 O6 114.7(3) . . ?
O4 S2 Rh2 115.03(19) . . ?
O3 S2 Rh2 114.11(16) . . ?
O6 S2 Rh2 112.0(3) . . ?
O4 S2 S3 114.3(2) . . ?
O3 S2 S3 104.64(16) . . ?
O6 S2 S3 33.0(3) . . ?
Rh2 S2 S3 90.76(5) . . ?
O2 S3 O1 118.7(3) . . ?
O2 S3 O6 64.1(4) . . ?
O1 S3 O6 117.8(4) . . ?
O2 S3 Rh1 119.6(2) . . ?
O1 S3 Rh1 113.33(16) . . ?
O6 S3 Rh1 114.7(3) . . ?
O2 S3 S2 101.7(2) . . ?
O1 S3 S2 106.23(18) . . ?
O6 S3 S2 38.2(3) . . ?
Rh1 S3 S2 90.98(6) . . ?
S3 O2 O6 61.1(4) . . ?
S3 O6 O2 54.9(3) . . ?
S3 O6 S2 108.8(5) . . ?
O2 O6 S2 160.9(6) . . ?
C5 C1 C2 107.5(3) . . ?
C5 C1 C6 127.1(4) . . ?
C2 C1 C6 124.8(4) . . ?
C5 C1 Rh1 71.3(2) . . ?
C2 C1 Rh1 68.4(2) . . ?
C6 C1 Rh1 132.1(3) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 C7 126.7(4) . . ?
C3 C2 C7 125.3(4) . . ?
C1 C2 Rh1 74.6(2) . . ?
C3 C2 Rh1 71.2(2) . . ?
C7 C2 Rh1 122.5(3) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 C8 126.2(4) . . ?
C2 C3 C8 126.1(4) . . ?
C4 C3 Rh1 71.9(2) . . ?
C2 C3 Rh1 70.7(2) . . ?
C8 C3 Rh1 124.9(3) . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 C9 127.1(4) . . ?
C3 C4 C9 125.0(4) . . ?
C5 C4 Rh1 73.4(2) . . ?
C3 C4 Rh1 70.5(2) . . ?
C9 C4 Rh1 126.4(3) . . ?
C4 C5 C1 109.1(3) . . ?
C4 C5 C10 125.4(3) . . ?
C1 C5 C10 125.4(4) . . ?
C4 C5 Rh1 70.0(2) . . ?
C1 C5 Rh1 72.2(2) . . ?
C10 C5 Rh1 127.2(3) . . ?
C1 C6 C11 111.1(3) . . ?
C1 C6 H6A 109.5 . . ?
C11 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C11 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.4 . . ?
C2 C7 H7C 109.6 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.3 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 109.6 . . ?
C3 C8 H8C 109.4 . . ?
H8A C8 H8C 109.6 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.6 . . ?
C4 C9 H9B 109.4 . . ?
H9A C9 H9B 109.6 . . ?
C4 C9 H9C 109.4 . . ?
H9A C9 H9C 109.6 . . ?
H9B C9 H9C 109.3 . . ?
C5 C10 H10A 109.4 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.3 . . ?
C5 C10 H10C 109.6 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 114.3(4) . . ?
C12 C11 H11A 108.7 . . ?
C6 C11 H11A 108.5 . . ?
C12 C11 H11B 108.8 . . ?
C6 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 109.3 . . ?
C11 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.6 . . ?
C17 C13 C14 107.7(3) . . ?
C17 C13 C18 126.3(4) . . ?
C14 C13 C18 125.9(4) . . ?
C17 C13 Rh2 73.4(2) . . ?
C14 C13 Rh2 71.2(2) . . ?
C18 C13 Rh2 123.6(3) . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 C19 124.9(4) . . ?
C13 C14 C19 126.4(4) . . ?
C15 C14 Rh2 72.1(2) . . ?
C13 C14 Rh2 70.8(2) . . ?
C19 C14 Rh2 126.4(3) . . ?
C14 C15 C16 107.5(3) . . ?
C14 C15 C20 126.3(4) . . ?
C16 C15 C20 125.9(4) . . ?
C14 C15 Rh2 70.7(2) . . ?
C16 C15 Rh2 72.0(2) . . ?
C20 C15 Rh2 127.5(3) . . ?
C17 C16 C15 108.1(3) . . ?
C17 C16 C21 126.6(4) . . ?
C15 C16 C21 125.2(4) . . ?
C17 C16 Rh2 71.9(2) . . ?
C15 C16 Rh2 70.4(2) . . ?
C21 C16 Rh2 126.8(3) . . ?
C13 C17 C16 108.1(3) . . ?
C13 C17 C22 126.1(4) . . ?
C16 C17 C22 125.7(4) . . ?
C13 C17 Rh2 69.4(2) . . ?
C16 C17 Rh2 71.2(2) . . ?
C22 C17 Rh2 128.9(3) . . ?
C13 C18 C23 113.2(3) . . ?
C13 C18 H18A 109.0 . . ?
C23 C18 H18A 108.8 . . ?
C13 C18 H18B 109.0 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 109.4 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.4 . . ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.6 . . ?
C15 C20 H20C 109.3 . . ?
H20A C20 H20C 109.4 . . ?
H20B C20 H20C 109.6 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.3 . . ?
C16 C21 H21C 109.6 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.7 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.2 . . ?
C18 C23 C24 111.0(4) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24C 109.3 . . ?
H24B C24 H24C 109.4 . . ?
Rh1 C25 Rh2 79.57(14) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.4 . . ?
H25A C25 H25B 112.3 . . ?
Rh1 C26 Rh2 79.28(14) . . ?
Rh1 C26 H26A 115.4 . . ?
Rh2 C26 H26A 115.4 . . ?
Rh1 C26 H26B 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S3 O2 O6 -109.0(4) . . . . ?
Rh1 S3 O2 O6 104.9(4) . . . . ?
S2 S3 O2 O6 7.0(4) . . . . ?
O1 S3 O6 O2 110.3(4) . . . . ?
Rh1 S3 O6 O2 -112.4(3) . . . . ?
S2 S3 O6 O2 -168.9(6) . . . . ?
O2 S3 O6 S2 168.9(6) . . . . ?
O1 S3 O6 S2 -80.9(5) . . . . ?
Rh1 S3 O6 S2 56.4(5) . . . . ?
S3 O2 O6 S2 -34.1(18) . . . . ?
O4 S2 O6 S3 -167.3(5) . . . . ?
O3 S2 O6 S3 78.7(5) . . . . ?
Rh2 S2 O6 S3 -53.4(5) . . . . ?
O4 S2 O6 O2 -138.3(19) . . . . ?
O3 S2 O6 O2 107.6(19) . . . . ?
Rh2 S2 O6 O2 -24(2) . . . . ?
S3 S2 O6 O2 29.0(16) . . . . ?
C5 C1 C2 C3 -3.0(4) . . . . ?
C6 C1 C2 C3 169.0(4) . . . . ?
Rh1 C1 C2 C3 -63.9(3) . . . . ?
C5 C1 C2 C7 -179.7(4) . . . . ?
C6 C1 C2 C7 -7.7(6) . . . . ?
Rh1 C1 C2 C7 119.4(4) . . . . ?
C5 C1 C2 Rh1 60.9(3) . . . . ?
C6 C1 C2 Rh1 -127.1(4) . . . . ?
C1 C2 C3 C4 3.3(4) . . . . ?
C7 C2 C3 C4 -179.9(4) . . . . ?
Rh1 C2 C3 C4 -62.8(3) . . . . ?
C1 C2 C3 C8 -174.1(4) . . . . ?
C7 C2 C3 C8 2.6(7) . . . . ?
Rh1 C2 C3 C8 119.7(5) . . . . ?
C1 C2 C3 Rh1 66.1(3) . . . . ?
C7 C2 C3 Rh1 -117.1(4) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C8 C3 C4 C5 175.1(4) . . . . ?
Rh1 C3 C4 C5 -64.4(3) . . . . ?
C2 C3 C4 C9 -176.6(4) . . . . ?
C8 C3 C4 C9 0.8(7) . . . . ?
Rh1 C3 C4 C9 121.3(4) . . . . ?
C2 C3 C4 Rh1 62.0(3) . . . . ?
C8 C3 C4 Rh1 -120.5(5) . . . . ?
C3 C4 C5 C1 0.6(4) . . . . ?
C9 C4 C5 C1 174.7(4) . . . . ?
Rh1 C4 C5 C1 -61.9(3) . . . . ?
C3 C4 C5 C10 -175.4(4) . . . . ?
C9 C4 C5 C10 -1.3(7) . . . . ?
Rh1 C4 C5 C10 122.1(4) . . . . ?
C3 C4 C5 Rh1 62.5(3) . . . . ?
C9 C4 C5 Rh1 -123.4(4) . . . . ?
C2 C1 C5 C4 1.5(4) . . . . ?
C6 C1 C5 C4 -170.3(4) . . . . ?
Rh1 C1 C5 C4 60.6(3) . . . . ?
C2 C1 C5 C10 177.5(4) . . . . ?
C6 C1 C5 C10 5.7(6) . . . . ?
Rh1 C1 C5 C10 -123.5(4) . . . . ?
C2 C1 C5 Rh1 -59.1(3) . . . . ?
C6 C1 C5 Rh1 129.2(4) . . . . ?
C5 C1 C6 C11 96.4(5) . . . . ?
C2 C1 C6 C11 -74.0(5) . . . . ?
Rh1 C1 C6 C11 -165.4(3) . . . . ?
C1 C6 C11 C12 -51.1(5) . . . . ?
C17 C13 C14 C15 2.2(4) . . . . ?
C18 C13 C14 C15 179.0(4) . . . . ?
Rh2 C13 C14 C15 -62.6(3) . . . . ?
C17 C13 C14 C19 -173.6(4) . . . . ?
C18 C13 C14 C19 3.2(7) . . . . ?
Rh2 C13 C14 C19 121.5(4) . . . . ?
C17 C13 C14 Rh2 64.8(3) . . . . ?
C18 C13 C14 Rh2 -118.4(4) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C19 C14 C15 C16 174.7(4) . . . . ?
Rh2 C14 C15 C16 -63.0(3) . . . . ?
C13 C14 C15 C20 -175.4(4) . . . . ?
C19 C14 C15 C20 0.6(7) . . . . ?
Rh2 C14 C15 C20 122.9(4) . . . . ?
C13 C14 C15 Rh2 61.8(3) . . . . ?
C19 C14 C15 Rh2 -122.3(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C20 C15 C16 C17 174.0(4) . . . . ?
Rh2 C15 C16 C17 -62.4(3) . . . . ?
C14 C15 C16 C21 -176.0(4) . . . . ?
C20 C15 C16 C21 -1.9(6) . . . . ?
Rh2 C15 C16 C21 121.8(4) . . . . ?
C14 C15 C16 Rh2 62.2(3) . . . . ?
C20 C15 C16 Rh2 -123.7(4) . . . . ?
C14 C13 C17 C16 -2.4(4) . . . . ?
C18 C13 C17 C16 -179.1(4) . . . . ?
Rh2 C13 C17 C16 61.0(3) . . . . ?
C14 C13 C17 C22 172.8(4) . . . . ?
C18 C13 C17 C22 -4.0(7) . . . . ?
Rh2 C13 C17 C22 -123.8(4) . . . . ?
C14 C13 C17 Rh2 -63.4(3) . . . . ?
C18 C13 C17 Rh2 119.8(4) . . . . ?
C15 C16 C17 C13 1.6(4) . . . . ?
C21 C16 C17 C13 177.4(4) . . . . ?
Rh2 C16 C17 C13 -59.9(3) . . . . ?
C15 C16 C17 C22 -173.6(4) . . . . ?
C21 C16 C17 C22 2.2(7) . . . . ?
Rh2 C16 C17 C22 124.9(4) . . . . ?
C15 C16 C17 Rh2 61.5(3) . . . . ?
C21 C16 C17 Rh2 -122.8(4) . . . . ?
C17 C13 C18 C23 90.4(5) . . . . ?
C14 C13 C18 C23 -85.9(5) . . . . ?
Rh2 C13 C18 C23 -176.1(3) . . . . ?
C13 C18 C23 C24 180.0(4) . . . . ?

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

#==============================================================================
# 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 1953615'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1982(3)
_cell_length_b                   13.8073(4)
_cell_length_c                   21.0754(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2676.62(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13255
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      31.55
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.417
_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  0.463
_exptl_absorpt_correction_T_max  0.702

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            33928
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8176
_reflns_number_gt                7611
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.877
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0394
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0740
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8176
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0192P)²+6.2614P] 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         1.62
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.044(16)

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

#==============================================================================
# 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 0.68179(4) 0.36588(2) 0.63433(2) 0.01534(8) Uani 1 1 d . . . . .
Rh2 Rh 0.71332(4) 0.54034(2) 0.58698(2) 0.01522(8) Uani 1 1 d . . . . .
S1 S 0.43582(15) 0.36408(12) 0.62036(9) 0.0409(4) Uani 1 1 d . . . . .
S2 S 0.47041(15) 0.55985(11) 0.57072(9) 0.0379(4) Uani 1 1 d . . . . .
O1 O 0.3947(5) 0.3071(5) 0.5658(2) 0.0459(13) Uani 0.976 1 d . . P . .
O2 O 0.3402(12) 0.3866(8) 0.6573(6) 0.034(3) Uani 0.3652 1 d . . P . .
O3 O 0.4215(5) 0.5440(4) 0.5101(3) 0.0307(11) Uani 0.7597 1 d . . P . .
O4 O 0.4076(5) 0.6398(5) 0.6035(2) 0.0495(13) Uani 1 1 d . . . . .
O5 O 0.4053(12) 0.4492(9) 0.5493(6) 0.016(2) Uani 0.2643 1 d . . P . .
O6 O 0.3818(6) 0.4782(4) 0.6203(3) 0.0206(11) Uani 0.6348 1 d . . P . .
C1 C 0.8742(5) 0.2587(3) 0.6336(2) 0.0167(8) Uani 1 1 d . . . . .
C2 C 0.7379(5) 0.2089(3) 0.6273(2) 0.0172(8) Uani 1 1 d . . . . .
C3 C 0.6571(6) 0.2246(4) 0.6848(2) 0.0206(9) Uani 1 1 d . . . . .
C4 C 0.7392(6) 0.2877(3) 0.7242(2) 0.0211(10) Uani 1 1 d . . . . .
C5 C 0.8739(6) 0.3094(3) 0.6933(2) 0.0204(9) Uani 1 1 d . . . . .
C6 C 1.0045(5) 0.2475(3) 0.5907(2) 0.0180(8) Uani 1 1 d . . . . .
H6A H 1.0508 0.3114 0.5840 0.022 Uiso 1 1 d . U . . .
H6B H 0.9731 0.2222 0.5490 0.022 Uiso 1 1 d . U . . .
C7 C 0.6919(6) 0.1463(3) 0.5731(2) 0.0225(9) Uani 1 1 d . . . . .
H7A H 0.7216 0.0793 0.5813 0.027 Uiso 1 1 d . U . . .
H7B H 0.7379 0.1693 0.5340 0.027 Uiso 1 1 d . U . . .
H7C H 0.5860 0.1492 0.5686 0.027 Uiso 1 1 d . U . . .
C8 C 0.5155(6) 0.1786(4) 0.7027(3) 0.0282(11) Uani 1 1 d . . . . .
H8A H 0.4516 0.2273 0.7218 0.034 Uiso 1 1 d . U . . .
H8B H 0.5331 0.1264 0.7333 0.034 Uiso 1 1 d . U . . .
H8C H 0.4689 0.1519 0.6647 0.034 Uiso 1 1 d . U . . .
C9 C 0.6978(7) 0.3188(4) 0.7905(2) 0.0302(12) Uani 1 1 d . . . . .
H9A H 0.7134 0.2649 0.8200 0.036 Uiso 1 1 d . U . . .
H9B H 0.5952 0.3378 0.7913 0.036 Uiso 1 1 d . U . . .
H9C H 0.7582 0.3739 0.8034 0.036 Uiso 1 1 d . U . . .
C10 C 0.9982(6) 0.3657(4) 0.7197(2) 0.0253(10) Uani 1 1 d . . . . .
H10A H 1.0524 0.3251 0.7497 0.030 Uiso 1 1 d . U . . .
H10B H 0.9612 0.4231 0.7418 0.030 Uiso 1 1 d . U . . .
H10C H 1.0627 0.3859 0.6852 0.030 Uiso 1 1 d . U . . .
C11 C 1.1148(6) 0.1777(4) 0.6205(2) 0.0244(10) Uani 1 1 d . . . . .
H11A H 1.1989 0.1712 0.5915 0.029 Uiso 1 1 d . U . . .
H11B H 1.1509 0.2063 0.6606 0.029 Uiso 1 1 d . U . . .
C12 C 1.0556(6) 0.0775(4) 0.6344(3) 0.0301(11) Uani 1 1 d . . . . .
H12A H 1.0238 0.0470 0.5949 0.036 Uiso 1 1 d . U . . .
H12B H 0.9731 0.0827 0.6637 0.036 Uiso 1 1 d . U . . .
H12C H 1.1320 0.0379 0.6540 0.036 Uiso 1 1 d . U . . .
C13 C 0.7900(5) 0.6915(3) 0.5999(2) 0.0175(8) Uani 1 1 d . . . . .
C14 C 0.7572(5) 0.6763(3) 0.5335(2) 0.0183(9) Uani 1 1 d . . . . .
C15 C 0.8530(5) 0.6042(3) 0.5099(2) 0.0190(9) Uani 1 1 d . . . . .
C16 C 0.9479(5) 0.5748(3) 0.5610(2) 0.0177(9) Uani 1 1 d . . . . .
C17 C 0.9100(5) 0.6301(4) 0.6159(2) 0.0178(8) Uani 1 1 d . . . . .
C18 C 0.7174(6) 0.7637(3) 0.6429(2) 0.0208(9) Uani 1 1 d . . . . .
H18A H 0.7296 0.7423 0.6874 0.025 Uiso 1 1 d . U . . .
H18B H 0.6120 0.7648 0.6335 0.025 Uiso 1 1 d . U . . .
C19 C 0.6524(6) 0.7329(4) 0.4946(2) 0.0240(10) Uani 1 1 d . . . . .
H19A H 0.6013 0.6892 0.4655 0.029 Uiso 1 1 d . U . . .
H19B H 0.7051 0.7820 0.4701 0.029 Uiso 1 1 d . U . . .
H19C H 0.5818 0.7646 0.5225 0.029 Uiso 1 1 d . U . . .
C20 C 0.8633(6) 0.5717(4) 0.4428(2) 0.0272(11) Uani 1 1 d . . . . .
H20A H 0.9245 0.6169 0.4189 0.033 Uiso 1 1 d . U . . .
H20B H 0.7660 0.5698 0.4240 0.033 Uiso 1 1 d . U . . .
H20C H 0.9065 0.5068 0.4412 0.033 Uiso 1 1 d . U . . .
C21 C 1.0711(5) 0.5071(4) 0.5535(3) 0.0229(10) Uani 1 1 d . . . . .
H21A H 1.0386 0.4494 0.5303 0.027 Uiso 1 1 d . U . . .
H21B H 1.1073 0.4879 0.5954 0.027 Uiso 1 1 d . U . . .
H21C H 1.1492 0.5388 0.5296 0.027 Uiso 1 1 d . U . . .
C22 C 0.9885(6) 0.6299(4) 0.6775(2) 0.0241(9) Uani 1 1 d . . . . .
H22A H 0.9183 0.6367 0.7123 0.029 Uiso 1 1 d . U . . .
H22B H 1.0572 0.6840 0.6787 0.029 Uiso 1 1 d . U . . .
H22C H 1.0414 0.5687 0.6824 0.029 Uiso 1 1 d . U . . .
C23 C 0.7784(6) 0.8667(3) 0.6361(2) 0.0231(8) Uani 1 1 d . . . . .
H23A H 0.8843 0.8659 0.6444 0.028 Uiso 1 1 d . U . . .
H23B H 0.7630 0.8897 0.5921 0.028 Uiso 1 1 d . U . . .
C24 C 0.7043(6) 0.9361(3) 0.6824(3) 0.0265(10) Uani 1 1 d . . . . .
H24A H 0.7143 0.9112 0.7257 0.032 Uiso 1 1 d . U . . .
H24B H 0.6008 0.9415 0.6717 0.032 Uiso 1 1 d . U . . .
H24C H 0.7499 1.0000 0.6795 0.032 Uiso 1 1 d . U . . .
C25 C 0.7012(6) 0.4074(3) 0.5426(2) 0.0200(9) Uani 1 1 d . . . . .
H25A H 0.6138 0.3972 0.5161 0.024 Uiso 1 1 d . U . . .
H25B H 0.7914 0.3862 0.5211 0.024 Uiso 1 1 d . U . . .
C26 C 0.6622(6) 0.4984(4) 0.6771(2) 0.0241(10) Uani 1 1 d . . . . .
H26A H 0.5629 0.5155 0.6913 0.029 Uiso 1 1 d . U . . .
H26B H 0.7366 0.5131 0.7096 0.029 Uiso 1 1 d . 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 C25 2.024(4) . ?
Rh1 C26 2.047(5) . ?
Rh1 C2 2.233(4) . ?
Rh1 C3 2.233(5) . ?
Rh1 C4 2.243(5) . ?
Rh1 S1 2.2816(14) . ?
Rh1 C5 2.297(5) . ?
Rh1 C1 2.307(4) . ?
Rh1 Rh2 2.6236(5) . ?
Rh2 C26 2.040(5) . ?
Rh2 C25 2.063(4) . ?
Rh2 C13 2.220(4) . ?
Rh2 C14 2.227(5) . ?
Rh2 C15 2.251(5) . ?
Rh2 C16 2.276(5) . ?
Rh2 S2 2.2765(14) . ?
Rh2 C17 2.277(5) . ?
S1 O2 1.215(11) . ?
S1 O1 1.444(5) . ?
S1 O6 1.652(6) . ?
S1 O5 1.924(13) . ?
S2 O3 1.373(5) . ?
S2 O4 1.424(6) . ?
S2 O5 1.701(12) . ?
S2 O6 1.740(6) . ?
O2 O6 1.534(13) . ?
O3 O5 1.555(14) . ?
O5 O6 1.564(13) . ?
C1 C2 1.436(6) . ?
C1 C5 1.438(6) . ?
C1 C6 1.509(6) . ?
C2 C3 1.439(6) . ?
C2 C7 1.493(6) . ?
C3 C4 1.421(7) . ?
C3 C8 1.498(7) . ?
C4 C5 1.433(7) . ?
C4 C9 1.510(7) . ?
C5 C10 1.490(7) . ?
C6 C11 1.534(7) . ?
C6 H6A 0.9904 . ?
C6 H6B 0.9895 . ?
C7 H7A 0.9795 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9799 . ?
C8 H8A 0.9789 . ?
C8 H8B 0.9801 . ?
C8 H8C 0.9810 . ?
C9 H9A 0.9802 . ?
C9 H9B 0.9795 . ?
C9 H9C 0.9805 . ?
C10 H10A 0.9807 . ?
C10 H10B 0.9801 . ?
C10 H10C 0.9797 . ?
C11 C12 1.515(8) . ?
C11 H11A 0.9904 . ?
C11 H11B 0.9897 . ?
C12 H12A 0.9781 . ?
C12 H12B 0.9804 . ?
C12 H12C 0.9809 . ?
C13 C17 1.432(6) . ?
C13 C14 1.447(6) . ?
C13 C18 1.504(6) . ?
C14 C15 1.420(7) . ?
C14 C19 1.487(7) . ?
C15 C16 1.445(7) . ?
C15 C20 1.487(7) . ?
C16 C17 1.430(7) . ?
C16 C21 1.477(7) . ?
C17 C22 1.486(6) . ?
C18 C23 1.536(6) . ?
C18 H18A 0.9889 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9799 . ?
C19 H19B 0.9805 . ?
C19 H19C 0.9797 . ?
C20 H20A 0.9794 . ?
C20 H20B 0.9791 . ?
C20 H20C 0.9804 . ?
C21 H21A 0.9806 . ?
C21 H21B 0.9807 . ?
C21 H21C 0.9807 . ?
C22 H22A 0.9810 . ?
C22 H22B 0.9791 . ?
C22 H22C 0.9801 . ?
C23 C24 1.529(7) . ?
C23 H23A 0.9898 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9796 . ?
C24 H24B 0.9808 . ?
C24 H24C 0.9789 . ?
C25 H25A 0.9888 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9904 . ?
C26 H26B 0.9896 . ?

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
C25 Rh1 C26 100.05(19) . . ?
C25 Rh1 C2 101.01(18) . . ?
C26 Rh1 C2 156.51(19) . . ?
C25 Rh1 C3 135.34(18) . . ?
C26 Rh1 C3 124.21(18) . . ?
C2 Rh1 C3 37.59(17) . . ?
C25 Rh1 C4 157.23(19) . . ?
C26 Rh1 C4 94.54(19) . . ?
C2 Rh1 C4 62.29(17) . . ?
C3 Rh1 C4 37.02(18) . . ?
C25 Rh1 S1 88.12(16) . . ?
C26 Rh1 S1 88.82(17) . . ?
C2 Rh1 S1 102.13(13) . . ?
C3 Rh1 S1 87.20(14) . . ?
C4 Rh1 S1 109.70(14) . . ?
C25 Rh1 C5 123.0(2) . . ?
C26 Rh1 C5 97.7(2) . . ?
C2 Rh1 C5 61.86(16) . . ?
C3 Rh1 C5 61.59(18) . . ?
C4 Rh1 C5 36.77(18) . . ?
S1 Rh1 C5 146.02(13) . . ?
C25 Rh1 C1 96.19(19) . . ?
C26 Rh1 C1 130.0(2) . . ?
C2 Rh1 C1 36.84(16) . . ?
C3 Rh1 C1 61.39(18) . . ?
C4 Rh1 C1 61.09(17) . . ?
S1 Rh1 C1 138.85(12) . . ?
C5 Rh1 C1 36.41(16) . . ?
C25 Rh1 Rh2 50.72(13) . . ?
C26 Rh1 Rh2 49.93(14) . . ?
C2 Rh1 Rh2 147.17(12) . . ?
C3 Rh1 Rh2 173.91(13) . . ?
C4 Rh1 Rh2 137.47(13) . . ?
S1 Rh1 Rh2 94.04(4) . . ?
C5 Rh1 Rh2 115.62(12) . . ?
C1 Rh1 Rh2 120.10(11) . . ?
C26 Rh2 C25 99.0(2) . . ?
C26 Rh2 C13 103.07(19) . . ?
C25 Rh2 C13 155.40(18) . . ?
C26 Rh2 C14 138.79(19) . . ?
C25 Rh2 C14 122.04(18) . . ?
C13 Rh2 C14 37.98(17) . . ?
C26 Rh2 C15 156.1(2) . . ?
C25 Rh2 C15 92.99(18) . . ?
C13 Rh2 C15 62.54(17) . . ?
C14 Rh2 C15 36.97(17) . . ?
C26 Rh2 C16 120.1(2) . . ?
C25 Rh2 C16 97.36(19) . . ?
C13 Rh2 C16 62.08(17) . . ?
C14 Rh2 C16 61.99(17) . . ?
C15 Rh2 C16 37.21(17) . . ?
C26 Rh2 S2 87.00(17) . . ?
C25 Rh2 S2 89.07(15) . . ?
C13 Rh2 S2 102.66(13) . . ?
C14 Rh2 S2 90.11(13) . . ?
C15 Rh2 S2 113.91(13) . . ?
C16 Rh2 S2 150.40(13) . . ?
C26 Rh2 C17 95.1(2) . . ?
C25 Rh2 C17 130.5(2) . . ?
C13 Rh2 C17 37.11(17) . . ?
C14 Rh2 C17 62.13(17) . . ?
C15 Rh2 C17 61.74(16) . . ?
C16 Rh2 C17 36.62(17) . . ?
S2 Rh2 C17 139.11(13) . . ?
C26 Rh2 Rh1 50.19(14) . . ?
C25 Rh2 Rh1 49.42(12) . . ?
C13 Rh2 Rh1 148.41(12) . . ?
C14 Rh2 Rh1 170.67(13) . . ?
C15 Rh2 Rh1 134.20(12) . . ?
C16 Rh2 Rh1 112.83(12) . . ?
S2 Rh2 Rh1 93.29(4) . . ?
C17 Rh2 Rh1 119.08(12) . . ?
O2 S1 O1 117.4(6) . . ?
O2 S1 O6 62.5(6) . . ?
O1 S1 O6 116.2(3) . . ?
O2 S1 O5 103.7(7) . . ?
O1 S1 O5 71.1(4) . . ?
O6 S1 O5 51.2(4) . . ?
O2 S1 Rh1 129.2(6) . . ?
O1 S1 Rh1 111.6(2) . . ?
O6 S1 Rh1 106.7(2) . . ?
O5 S1 Rh1 103.8(3) . . ?
O3 S2 O4 116.2(3) . . ?
O3 S2 O5 59.7(5) . . ?
O4 S2 O5 132.9(5) . . ?
O3 S2 O6 107.6(3) . . ?
O4 S2 O6 91.2(3) . . ?
O5 S2 O6 54.0(5) . . ?
O3 S2 Rh2 116.3(2) . . ?
O4 S2 Rh2 114.6(2) . . ?
O5 S2 Rh2 106.2(4) . . ?
O6 S2 Rh2 107.00(19) . . ?
S1 O2 O6 72.8(6) . . ?
S2 O3 O5 70.7(5) . . ?
O3 O5 O6 107.9(8) . . ?
O3 O5 S2 49.6(4) . . ?
O6 O5 S2 64.2(5) . . ?
O3 O5 S1 156.1(8) . . ?
O6 O5 S1 55.4(5) . . ?
S2 O5 S1 106.9(6) . . ?
O2 O6 O5 108.0(8) . . ?
O2 O6 S1 44.6(4) . . ?
O5 O6 S1 73.4(5) . . ?
O2 O6 S2 163.0(5) . . ?
O5 O6 S2 61.7(5) . . ?
S1 O6 S2 118.5(3) . . ?
C2 C1 C5 108.2(4) . . ?
C2 C1 C6 126.0(4) . . ?
C5 C1 C6 125.1(4) . . ?
C2 C1 Rh1 68.8(2) . . ?
C5 C1 Rh1 71.4(3) . . ?
C6 C1 Rh1 132.8(3) . . ?
C1 C2 C3 107.5(4) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 C7 125.8(4) . . ?
C1 C2 Rh1 74.4(2) . . ?
C3 C2 Rh1 71.2(3) . . ?
C7 C2 Rh1 123.2(3) . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 C8 125.1(4) . . ?
C2 C3 C8 126.8(5) . . ?
C4 C3 Rh1 71.9(3) . . ?
C2 C3 Rh1 71.2(2) . . ?
C8 C3 Rh1 125.4(4) . . ?
C3 C4 C5 108.7(4) . . ?
C3 C4 C9 125.5(5) . . ?
C5 C4 C9 125.5(5) . . ?
C3 C4 Rh1 71.1(3) . . ?
C5 C4 Rh1 73.7(3) . . ?
C9 C4 Rh1 125.8(4) . . ?
C4 C5 C1 107.3(4) . . ?
C4 C5 C10 127.0(4) . . ?
C1 C5 C10 125.4(4) . . ?
C4 C5 Rh1 69.6(3) . . ?
C1 C5 Rh1 72.2(3) . . ?
C10 C5 Rh1 128.0(3) . . ?
C1 C6 C11 110.2(4) . . ?
C1 C6 H6A 109.6 . . ?
C11 C6 H6A 109.6 . . ?
C1 C6 H6B 109.7 . . ?
C11 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.6 . . ?
C3 C8 H8C 109.4 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.3 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.4 . . ?
C5 C10 H10C 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.4 . . ?
C12 C11 C6 114.5(4) . . ?
C12 C11 H11A 108.5 . . ?
C6 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 109.7 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.3 . . ?
C17 C13 C14 107.7(4) . . ?
C17 C13 C18 126.3(4) . . ?
C14 C13 C18 125.9(4) . . ?
C17 C13 Rh2 73.6(3) . . ?
C14 C13 Rh2 71.3(3) . . ?
C18 C13 Rh2 123.8(3) . . ?
C15 C14 C13 108.1(4) . . ?
C15 C14 C19 125.3(4) . . ?
C13 C14 C19 126.3(4) . . ?
C15 C14 Rh2 72.4(3) . . ?
C13 C14 Rh2 70.8(2) . . ?
C19 C14 Rh2 127.2(3) . . ?
C14 C15 C16 108.1(4) . . ?
C14 C15 C20 125.8(4) . . ?
C16 C15 C20 125.9(5) . . ?
C14 C15 Rh2 70.6(3) . . ?
C16 C15 Rh2 72.3(3) . . ?
C20 C15 Rh2 127.2(3) . . ?
C17 C16 C15 107.8(4) . . ?
C17 C16 C21 127.7(4) . . ?
C15 C16 C21 124.1(4) . . ?
C17 C16 Rh2 71.7(3) . . ?
C15 C16 Rh2 70.4(3) . . ?
C21 C16 Rh2 128.4(3) . . ?
C16 C17 C13 108.2(4) . . ?
C16 C17 C22 126.0(4) . . ?
C13 C17 C22 125.6(4) . . ?
C16 C17 Rh2 71.7(3) . . ?
C13 C17 Rh2 69.3(2) . . ?
C22 C17 Rh2 128.2(3) . . ?
C13 C18 C23 113.2(4) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.6 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.4 . . ?
H20B C20 H20C 109.4 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.3 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.4 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.4 . . ?
C17 C22 H22C 109.6 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 111.0(4) . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.86(16) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.2 . . ?
H25A C25 H25B 112.4 . . ?
Rh2 C26 Rh1 79.87(18) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -106.9(5) . . . . ?
O5 S1 O2 O6 -31.4(6) . . . . ?
Rh1 S1 O2 O6 89.7(6) . . . . ?
O4 S2 O3 O5 -126.3(6) . . . . ?
O6 S2 O3 O5 -25.8(5) . . . . ?
Rh2 S2 O3 O5 94.1(5) . . . . ?
S2 O3 O5 O6 29.1(5) . . . . ?
S2 O3 O5 S1 -12.8(18) . . . . ?
O4 S2 O5 O3 98.9(6) . . . . ?
O6 S2 O5 O3 149.1(6) . . . . ?
Rh2 S2 O5 O3 -111.4(3) . . . . ?
O3 S2 O5 O6 -149.1(6) . . . . ?
O4 S2 O5 O6 -50.2(7) . . . . ?
Rh2 S2 O5 O6 99.5(4) . . . . ?
O3 S2 O5 S1 174.6(8) . . . . ?
O4 S2 O5 S1 -86.5(7) . . . . ?
O6 S2 O5 S1 -36.3(4) . . . . ?
Rh2 S2 O5 S1 63.2(6) . . . . ?
S1 O2 O6 O5 40.9(8) . . . . ?
S1 O2 O6 S2 -9(2) . . . . ?
O3 O5 O6 O2 170.6(7) . . . . ?
S2 O5 O6 O2 -165.2(6) . . . . ?
S1 O5 O6 O2 -28.7(5) . . . . ?
O3 O5 O6 S1 -160.8(7) . . . . ?
S2 O5 O6 S1 -136.5(4) . . . . ?
O3 O5 O6 S2 -24.3(4) . . . . ?
S1 O5 O6 S2 136.5(4) . . . . ?
O1 S1 O6 O2 108.8(7) . . . . ?
O5 S1 O6 O2 139.5(8) . . . . ?
Rh1 S1 O6 O2 -126.0(7) . . . . ?
O2 S1 O6 O5 -139.5(8) . . . . ?
O1 S1 O6 O5 -30.7(6) . . . . ?
Rh1 S1 O6 O5 94.5(5) . . . . ?
O2 S1 O6 S2 176.9(8) . . . . ?
O1 S1 O6 S2 -74.3(4) . . . . ?
O5 S1 O6 S2 -43.6(5) . . . . ?
Rh1 S1 O6 S2 50.9(4) . . . . ?
O3 S2 O6 O2 84(2) . . . . ?
O4 S2 O6 O2 -158(2) . . . . ?
O5 S2 O6 O2 56(2) . . . . ?
Rh2 S2 O6 O2 -42(2) . . . . ?
O3 S2 O6 O5 27.7(6) . . . . ?
O4 S2 O6 O5 145.8(5) . . . . ?
Rh2 S2 O6 O5 -98.0(5) . . . . ?
O3 S2 O6 S1 76.3(4) . . . . ?
O4 S2 O6 S1 -165.6(4) . . . . ?
O5 S2 O6 S1 48.7(6) . . . . ?
Rh2 S2 O6 S1 -49.3(4) . . . . ?
C5 C1 C2 C3 -3.2(5) . . . . ?
C6 C1 C2 C3 167.8(4) . . . . ?
Rh1 C1 C2 C3 -64.0(3) . . . . ?
C5 C1 C2 C7 -179.2(4) . . . . ?
C6 C1 C2 C7 -8.2(7) . . . . ?
Rh1 C1 C2 C7 120.0(5) . . . . ?
C5 C1 C2 Rh1 60.8(3) . . . . ?
C6 C1 C2 Rh1 -128.2(4) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
C7 C2 C3 C4 179.3(4) . . . . ?
Rh1 C2 C3 C4 -62.8(3) . . . . ?
C1 C2 C3 C8 -173.3(5) . . . . ?
C7 C2 C3 C8 2.7(8) . . . . ?
Rh1 C2 C3 C8 120.6(5) . . . . ?
C1 C2 C3 Rh1 66.1(3) . . . . ?
C7 C2 C3 Rh1 -117.9(4) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C8 C3 C4 C5 174.5(5) . . . . ?
Rh1 C3 C4 C5 -64.5(3) . . . . ?
C2 C3 C4 C9 -176.6(5) . . . . ?
C8 C3 C4 C9 0.1(8) . . . . ?
Rh1 C3 C4 C9 121.1(5) . . . . ?
C2 C3 C4 Rh1 62.4(3) . . . . ?
C8 C3 C4 Rh1 -121.0(5) . . . . ?
C3 C4 C5 C1 0.2(5) . . . . ?
C9 C4 C5 C1 174.6(5) . . . . ?
Rh1 C4 C5 C1 -62.7(3) . . . . ?
C3 C4 C5 C10 -174.3(5) . . . . ?
C9 C4 C5 C10 0.1(8) . . . . ?
Rh1 C4 C5 C10 122.8(5) . . . . ?
C3 C4 C5 Rh1 62.9(3) . . . . ?
C9 C4 C5 Rh1 -122.7(5) . . . . ?
C2 C1 C5 C4 1.9(5) . . . . ?
C6 C1 C5 C4 -169.2(4) . . . . ?
Rh1 C1 C5 C4 61.0(3) . . . . ?
C2 C1 C5 C10 176.5(5) . . . . ?
C6 C1 C5 C10 5.4(7) . . . . ?
Rh1 C1 C5 C10 -124.4(5) . . . . ?
C2 C1 C5 Rh1 -59.1(3) . . . . ?
C6 C1 C5 Rh1 129.8(4) . . . . ?
C2 C1 C6 C11 -98.4(5) . . . . ?
C5 C1 C6 C11 71.1(6) . . . . ?
Rh1 C1 C6 C11 167.9(3) . . . . ?
C1 C6 C11 C12 58.2(6) . . . . ?
C17 C13 C14 C15 1.9(5) . . . . ?
C18 C13 C14 C15 178.2(4) . . . . ?
Rh2 C13 C14 C15 -63.2(3) . . . . ?
C17 C13 C14 C19 -172.4(5) . . . . ?
C18 C13 C14 C19 3.9(8) . . . . ?
Rh2 C13 C14 C19 122.5(5) . . . . ?
C17 C13 C14 Rh2 65.1(3) . . . . ?
C18 C13 C14 Rh2 -118.6(5) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C19 C14 C15 C16 173.4(4) . . . . ?
Rh2 C14 C15 C16 -63.0(3) . . . . ?
C13 C14 C15 C20 -175.4(5) . . . . ?
C19 C14 C15 C20 -1.1(8) . . . . ?
Rh2 C14 C15 C20 122.5(5) . . . . ?
C13 C14 C15 Rh2 62.1(3) . . . . ?
C19 C14 C15 Rh2 -123.5(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C20 C15 C16 C17 174.1(5) . . . . ?
Rh2 C15 C16 C17 -62.4(3) . . . . ?
C14 C15 C16 C21 -174.4(4) . . . . ?
C20 C15 C16 C21 0.1(8) . . . . ?
Rh2 C15 C16 C21 123.7(5) . . . . ?
C14 C15 C16 Rh2 61.9(3) . . . . ?
C20 C15 C16 Rh2 -123.6(5) . . . . ?
C15 C16 C17 C13 1.6(5) . . . . ?
C21 C16 C17 C13 175.3(5) . . . . ?
Rh2 C16 C17 C13 -59.9(3) . . . . ?
C15 C16 C17 C22 -174.0(5) . . . . ?
C21 C16 C17 C22 -0.4(8) . . . . ?
Rh2 C16 C17 C22 124.4(5) . . . . ?
C15 C16 C17 Rh2 61.5(3) . . . . ?
C21 C16 C17 Rh2 -124.8(5) . . . . ?
C14 C13 C17 C16 -2.2(5) . . . . ?
C18 C13 C17 C16 -178.4(4) . . . . ?
Rh2 C13 C17 C16 61.4(3) . . . . ?
C14 C13 C17 C22 173.5(5) . . . . ?
C18 C13 C17 C22 -2.7(8) . . . . ?
Rh2 C13 C17 C22 -122.9(5) . . . . ?
C14 C13 C17 Rh2 -63.6(3) . . . . ?
C18 C13 C17 Rh2 120.2(5) . . . . ?
C17 C13 C18 C23 94.3(6) . . . . ?
C14 C13 C18 C23 -81.3(6) . . . . ?
Rh2 C13 C18 C23 -171.8(3) . . . . ?
C13 C18 C23 C24 -178.1(4) . . . . ?

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

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


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

data_sample4
_database_code_depnum_ccdc_archive 'CCDC 1953614'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1902(3)
_cell_length_b                   13.7947(4)
_cell_length_c                   21.1368(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2679.64(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13528
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      31.57
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.415
_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  0.569
_exptl_absorpt_correction_T_max  0.702

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            29352
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_theta_max         31.400
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8103
_reflns_number_gt                7724
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.881
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# 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          0.0342
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0654
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8103
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0046P)²+6.2907P] 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         1.48
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(14)

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

#==============================================================================
# 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 0.81791(3) 0.63411(2) 0.63425(2) 0.01311(7) Uani 1 1 d . . . . .
Rh2 Rh 0.78448(3) 0.45971(2) 0.58682(2) 0.01335(7) Uani 1 1 d . . . . .
S1 S 1.06374(14) 0.63307(12) 0.61892(9) 0.0434(4) Uani 1 1 d . . . . .
S2 S 1.02759(13) 0.44194(10) 0.57034(8) 0.0346(3) Uani 1 1 d . . . . .
O1 O 1.1067(5) 0.6898(4) 0.5653(2) 0.0459(12) Uani 0.9796 1 d . . P . .
O2 O 1.1586(9) 0.6091(7) 0.6599(4) 0.037(2) Uani 0.4565 1 d . . P . .
O3 O 1.0756(5) 0.4561(4) 0.5091(2) 0.0275(9) Uani 0.7716 1 d . . P . .
O4 O 1.0925(5) 0.3630(5) 0.6039(2) 0.0511(13) Uani 1 1 d . . . . .
O5 O 1.0941(13) 0.5504(9) 0.5491(7) 0.019(3) Uani 0.2488 1 d . . P . .
O6 O 1.1182(6) 0.5219(4) 0.6201(3) 0.0170(11) Uani 0.5435 1 d . . P . .
C1 C 0.6260(4) 0.7418(3) 0.6338(2) 0.0146(7) Uani 1 1 d . . . . .
C2 C 0.7627(5) 0.7910(3) 0.6271(2) 0.0155(8) Uani 1 1 d . . . . .
C3 C 0.8449(5) 0.7750(3) 0.6845(2) 0.0185(8) Uani 1 1 d . . . . .
C4 C 0.7615(5) 0.7122(3) 0.7242(2) 0.0187(8) Uani 1 1 d . . . . .
C5 C 0.6268(5) 0.6912(3) 0.6932(2) 0.0173(8) Uani 1 1 d . . . . .
C6 C 0.4966(5) 0.7528(3) 0.5910(2) 0.0172(8) Uani 1 1 d . . . . .
H6A H 0.4510 0.6887 0.5840 0.021 Uiso 1 1 d . U . . .
H6B H 0.5283 0.7786 0.5496 0.021 Uiso 1 1 d . U . . .
C7 C 0.8094(5) 0.8534(3) 0.5730(2) 0.0206(8) Uani 1 1 d . . . . .
H7A H 0.7849 0.9211 0.5821 0.025 Uiso 1 1 d . U . . .
H7B H 0.7589 0.8326 0.5344 0.025 Uiso 1 1 d . U . . .
H7C H 0.9146 0.8473 0.5669 0.025 Uiso 1 1 d . U . . .
C8 C 0.9866(6) 0.8213(4) 0.7020(3) 0.0283(11) Uani 1 1 d . . . . .
H8A H 1.0498 0.7732 0.7223 0.034 Uiso 1 1 d . U . . .
H8B H 0.9689 0.8750 0.7314 0.034 Uiso 1 1 d . U . . .
H8C H 1.0343 0.8461 0.6638 0.034 Uiso 1 1 d . U . . .
C9 C 0.8043(7) 0.6815(4) 0.7902(2) 0.0286(11) Uani 1 1 d . . . . .
H9A H 0.7952 0.7368 0.8190 0.034 Uiso 1 1 d . U . . .
H9B H 0.9052 0.6586 0.7900 0.034 Uiso 1 1 d . U . . .
H9C H 0.7401 0.6291 0.8044 0.034 Uiso 1 1 d . U . . .
C10 C 0.5029(5) 0.6347(4) 0.7199(2) 0.0221(9) Uani 1 1 d . . . . .
H10A H 0.4496 0.6750 0.7503 0.026 Uiso 1 1 d . U . . .
H10B H 0.5403 0.5769 0.7415 0.026 Uiso 1 1 d . U . . .
H10C H 0.4373 0.6151 0.6857 0.026 Uiso 1 1 d . U . . .
C11 C 0.3848(5) 0.8222(4) 0.6208(2) 0.0220(9) Uani 1 1 d . . . . .
H11A H 0.3008 0.8285 0.5918 0.026 Uiso 1 1 d . U . . .
H11B H 0.3488 0.7934 0.6607 0.026 Uiso 1 1 d . U . . .
C12 C 0.4436(5) 0.9226(3) 0.6348(3) 0.0269(10) Uani 1 1 d . . . . .
H12A H 0.4735 0.9538 0.5953 0.032 Uiso 1 1 d . U . . .
H12B H 0.5277 0.9174 0.6632 0.032 Uiso 1 1 d . U . . .
H12C H 0.3677 0.9616 0.6552 0.032 Uiso 1 1 d . U . . .
C13 C 0.7084(5) 0.3087(3) 0.59967(19) 0.0158(8) Uani 1 1 d . . . . .
C14 C 0.7405(5) 0.3234(3) 0.5336(2) 0.0164(8) Uani 1 1 d . . . . .
C15 C 0.6449(5) 0.3959(3) 0.5099(2) 0.0173(8) Uani 1 1 d . . . . .
C16 C 0.5498(5) 0.4246(3) 0.5607(2) 0.0160(8) Uani 1 1 d . . . . .
C17 C 0.5871(4) 0.3697(3) 0.61556(19) 0.0151(7) Uani 1 1 d . . . . .
C18 C 0.7816(5) 0.2362(3) 0.6427(2) 0.0184(8) Uani 1 1 d . . . . .
H18A H 0.7698 0.2575 0.6871 0.022 Uiso 1 1 d . U . . .
H18B H 0.8870 0.2348 0.6331 0.022 Uiso 1 1 d . U . . .
C19 C 0.8465(5) 0.2673(3) 0.4947(2) 0.0211(9) Uani 1 1 d . . . . .
H19A H 0.8951 0.3110 0.4649 0.025 Uiso 1 1 d . U . . .
H19B H 0.7947 0.2167 0.4712 0.025 Uiso 1 1 d . U . . .
H19C H 0.9191 0.2374 0.5224 0.025 Uiso 1 1 d . U . . .
C20 C 0.6346(6) 0.4288(4) 0.4427(2) 0.0247(10) Uani 1 1 d . . . . .
H20A H 0.5682 0.3861 0.4195 0.030 Uiso 1 1 d . U . . .
H20B H 0.7311 0.4266 0.4232 0.030 Uiso 1 1 d . U . . .
H20C H 0.5974 0.4954 0.4415 0.030 Uiso 1 1 d . U . . .
C21 C 0.4255(5) 0.4932(3) 0.5537(2) 0.0213(9) Uani 1 1 d . . . . .
H21A H 0.4579 0.5512 0.5308 0.026 Uiso 1 1 d . U . . .
H21B H 0.3897 0.5119 0.5956 0.026 Uiso 1 1 d . U . . .
H21C H 0.3469 0.4618 0.5299 0.026 Uiso 1 1 d . U . . .
C22 C 0.5094(5) 0.3703(4) 0.6773(2) 0.0232(9) Uani 1 1 d . . . . .
H22A H 0.4432 0.3147 0.6795 0.028 Uiso 1 1 d . U . . .
H22B H 0.4533 0.4304 0.6814 0.028 Uiso 1 1 d . U . . .
H22C H 0.5803 0.3662 0.7119 0.028 Uiso 1 1 d . U . . .
C23 C 0.7199(5) 0.1333(3) 0.6358(2) 0.0204(7) Uani 1 1 d . . . . .
H23A H 0.6141 0.1341 0.6445 0.024 Uiso 1 1 d . U . . .
H23B H 0.7346 0.1103 0.5919 0.024 Uiso 1 1 d . U . . .
C24 C 0.7952(6) 0.0637(3) 0.6818(2) 0.0250(9) Uani 1 1 d . . . . .
H24A H 0.7849 0.0882 0.7251 0.030 Uiso 1 1 d . U . . .
H24B H 0.8988 0.0590 0.6711 0.030 Uiso 1 1 d . U . . .
H24C H 0.7503 -0.0005 0.6787 0.030 Uiso 1 1 d . U . . .
C25 C 0.7968(5) 0.5926(3) 0.54262(19) 0.0178(8) Uani 1 1 d . . . . .
H25A H 0.8840 0.6026 0.5159 0.021 Uiso 1 1 d . U . . .
H25B H 0.7064 0.6142 0.5214 0.021 Uiso 1 1 d . U . . .
C26 C 0.8371(5) 0.5010(3) 0.6768(2) 0.0217(9) Uani 1 1 d . . . . .
H26A H 0.9364 0.4835 0.6907 0.026 Uiso 1 1 d . U . . .
H26B H 0.7627 0.4863 0.7093 0.026 Uiso 1 1 d . 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 C25 2.029(4) . ?
Rh1 C26 2.052(5) . ?
Rh1 C2 2.228(4) . ?
Rh1 C3 2.229(4) . ?
Rh1 C4 2.246(4) . ?
Rh1 S1 2.2824(13) . ?
Rh1 C5 2.293(4) . ?
Rh1 C1 2.307(4) . ?
Rh1 Rh2 2.6244(4) . ?
Rh2 C26 2.043(5) . ?
Rh2 C25 2.060(4) . ?
Rh2 C13 2.214(4) . ?
Rh2 C14 2.228(4) . ?
Rh2 C15 2.250(4) . ?
Rh2 S2 2.2745(12) . ?
Rh2 C16 2.279(4) . ?
Rh2 C17 2.281(4) . ?
S1 O2 1.273(9) . ?
S1 O1 1.433(5) . ?
S1 O6 1.614(6) . ?
S1 O5 1.886(13) . ?
S2 O3 1.382(5) . ?
S2 O4 1.430(5) . ?
S2 O5 1.678(13) . ?
S2 O6 1.737(6) . ?
O2 O6 1.514(10) . ?
O3 O5 1.562(14) . ?
O5 O6 1.569(15) . ?
C1 C2 1.435(6) . ?
C1 C5 1.437(6) . ?
C1 C6 1.501(6) . ?
C2 C3 1.446(6) . ?
C2 C7 1.494(6) . ?
C3 C4 1.429(6) . ?
C3 C8 1.497(7) . ?
C4 C5 1.430(6) . ?
C4 C9 1.510(6) . ?
C5 C10 1.492(6) . ?
C6 C11 1.538(6) . ?
C6 H6A 0.9901 . ?
C6 H6B 0.9891 . ?
C7 H7A 0.9802 . ?
C7 H7B 0.9812 . ?
C7 H7C 0.9790 . ?
C8 H8A 0.9804 . ?
C8 H8B 0.9799 . ?
C8 H8C 0.9810 . ?
C9 H9A 0.9801 . ?
C9 H9B 0.9792 . ?
C9 H9C 0.9804 . ?
C10 H10A 0.9802 . ?
C10 H10B 0.9805 . ?
C10 H10C 0.9798 . ?
C11 C12 1.516(7) . ?
C11 H11A 0.9893 . ?
C11 H11B 0.9898 . ?
C12 H12A 0.9783 . ?
C12 H12B 0.9811 . ?
C12 H12C 0.9812 . ?
C13 C17 1.437(6) . ?
C13 C14 1.442(6) . ?
C13 C18 1.510(6) . ?
C14 C15 1.422(6) . ?
C14 C19 1.492(6) . ?
C15 C16 1.439(6) . ?
C15 C20 1.494(6) . ?
C16 C17 1.427(6) . ?
C16 C21 1.491(6) . ?
C17 C22 1.488(6) . ?
C18 C23 1.535(6) . ?
C18 H18A 0.9898 . ?
C18 H18B 0.9895 . ?
C19 H19A 0.9793 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9792 . ?
C20 H20A 0.9801 . ?
C20 H20B 0.9788 . ?
C20 H20C 0.9807 . ?
C21 H21A 0.9804 . ?
C21 H21B 0.9801 . ?
C21 H21C 0.9808 . ?
C22 H22A 0.9797 . ?
C22 H22B 0.9801 . ?
C22 H22C 0.9805 . ?
C23 C24 1.532(6) . ?
C23 H23A 0.9899 . ?
C23 H23B 0.9898 . ?
C24 H24A 0.9797 . ?
C24 H24B 0.9810 . ?
C24 H24C 0.9792 . ?
C25 H25A 0.9899 . ?
C25 H25B 0.9903 . ?
C26 H26A 0.9889 . ?
C26 H26B 0.9904 . ?

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
C25 Rh1 C26 99.99(17) . . ?
C25 Rh1 C2 100.84(16) . . ?
C26 Rh1 C2 156.70(18) . . ?
C25 Rh1 C3 135.38(16) . . ?
C26 Rh1 C3 124.20(16) . . ?
C2 Rh1 C3 37.86(16) . . ?
C25 Rh1 C4 157.13(17) . . ?
C26 Rh1 C4 94.50(17) . . ?
C2 Rh1 C4 62.52(15) . . ?
C3 Rh1 C4 37.25(16) . . ?
C25 Rh1 S1 87.55(15) . . ?
C26 Rh1 S1 88.37(15) . . ?
C2 Rh1 S1 102.82(12) . . ?
C3 Rh1 S1 87.87(13) . . ?
C4 Rh1 S1 110.60(13) . . ?
C25 Rh1 C5 122.86(18) . . ?
C26 Rh1 C5 97.77(18) . . ?
C2 Rh1 C5 61.87(15) . . ?
C3 Rh1 C5 61.76(17) . . ?
C4 Rh1 C5 36.70(16) . . ?
S1 Rh1 C5 146.88(12) . . ?
C25 Rh1 C1 96.02(17) . . ?
C26 Rh1 C1 130.09(18) . . ?
C2 Rh1 C1 36.84(14) . . ?
C3 Rh1 C1 61.67(16) . . ?
C4 Rh1 C1 61.17(16) . . ?
S1 Rh1 C1 139.50(11) . . ?
C5 Rh1 C1 36.40(15) . . ?
C25 Rh1 Rh2 50.61(11) . . ?
C26 Rh1 Rh2 49.98(13) . . ?
C2 Rh1 Rh2 146.93(11) . . ?
C3 Rh1 Rh2 173.99(12) . . ?
C4 Rh1 Rh2 137.40(12) . . ?
S1 Rh1 Rh2 93.20(5) . . ?
C5 Rh1 Rh2 115.65(11) . . ?
C1 Rh1 Rh2 119.97(10) . . ?
C26 Rh2 C25 99.28(18) . . ?
C26 Rh2 C13 102.87(17) . . ?
C25 Rh2 C13 155.50(16) . . ?
C26 Rh2 C14 138.41(17) . . ?
C25 Rh2 C14 122.13(16) . . ?
C13 Rh2 C14 37.87(15) . . ?
C26 Rh2 C15 156.39(18) . . ?
C25 Rh2 C15 92.98(17) . . ?
C13 Rh2 C15 62.63(15) . . ?
C14 Rh2 C15 37.03(15) . . ?
C26 Rh2 S2 86.57(15) . . ?
C25 Rh2 S2 88.41(14) . . ?
C13 Rh2 S2 103.16(12) . . ?
C14 Rh2 S2 90.56(12) . . ?
C15 Rh2 S2 114.03(12) . . ?
C26 Rh2 C16 120.60(19) . . ?
C25 Rh2 C16 97.54(17) . . ?
C13 Rh2 C16 62.01(15) . . ?
C14 Rh2 C16 61.74(15) . . ?
C15 Rh2 C16 37.05(16) . . ?
S2 Rh2 C16 150.42(12) . . ?
C26 Rh2 C17 95.28(18) . . ?
C25 Rh2 C17 130.45(18) . . ?
C13 Rh2 C17 37.24(15) . . ?
C14 Rh2 C17 62.02(15) . . ?
C15 Rh2 C17 61.70(15) . . ?
S2 Rh2 C17 139.77(12) . . ?
C16 Rh2 C17 36.48(15) . . ?
C26 Rh2 Rh1 50.31(13) . . ?
C25 Rh2 Rh1 49.56(11) . . ?
C13 Rh2 Rh1 148.50(11) . . ?
C14 Rh2 Rh1 171.02(12) . . ?
C15 Rh2 Rh1 134.55(11) . . ?
S2 Rh2 Rh1 92.43(4) . . ?
C16 Rh2 Rh1 113.48(11) . . ?
C17 Rh2 Rh1 119.36(11) . . ?
O2 S1 O1 119.5(5) . . ?
O2 S1 O6 61.9(4) . . ?
O1 S1 O6 116.5(3) . . ?
O2 S1 O5 105.9(6) . . ?
O1 S1 O5 70.7(5) . . ?
O6 S1 O5 52.6(5) . . ?
O2 S1 Rh1 125.7(4) . . ?
O1 S1 Rh1 112.4(2) . . ?
O6 S1 Rh1 108.1(2) . . ?
O5 S1 Rh1 105.1(4) . . ?
O3 S2 O4 116.0(3) . . ?
O3 S2 O5 60.5(5) . . ?
O4 S2 O5 131.3(5) . . ?
O3 S2 O6 109.0(3) . . ?
O4 S2 O6 89.0(3) . . ?
O5 S2 O6 54.7(5) . . ?
O3 S2 Rh2 116.2(2) . . ?
O4 S2 Rh2 114.6(2) . . ?
O5 S2 Rh2 107.6(4) . . ?
O6 S2 Rh2 108.05(19) . . ?
S1 O2 O6 70.2(5) . . ?
S2 O3 O5 69.2(5) . . ?
O3 O5 O6 108.9(8) . . ?
O3 O5 S2 50.4(4) . . ?
O6 O5 S2 64.6(5) . . ?
O3 O5 S1 155.8(9) . . ?
O6 O5 S1 54.8(5) . . ?
S2 O5 S1 106.0(7) . . ?
O2 O6 O5 111.5(7) . . ?
O2 O6 S1 47.9(4) . . ?
O5 O6 S1 72.7(5) . . ?
O2 O6 S2 163.4(5) . . ?
O5 O6 S2 60.7(5) . . ?
S1 O6 S2 116.4(3) . . ?
C2 C1 C5 108.1(4) . . ?
C2 C1 C6 125.9(4) . . ?
C5 C1 C6 125.4(4) . . ?
C2 C1 Rh1 68.6(2) . . ?
C5 C1 Rh1 71.3(2) . . ?
C6 C1 Rh1 132.3(3) . . ?
C1 C2 C3 107.6(4) . . ?
C1 C2 C7 126.8(4) . . ?
C3 C2 C7 125.5(4) . . ?
C1 C2 Rh1 74.6(2) . . ?
C3 C2 Rh1 71.1(2) . . ?
C7 C2 Rh1 123.1(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 125.5(4) . . ?
C2 C3 C8 126.7(4) . . ?
C4 C3 Rh1 72.0(2) . . ?
C2 C3 Rh1 71.0(2) . . ?
C8 C3 Rh1 126.0(3) . . ?
C3 C4 C5 108.6(4) . . ?
C3 C4 C9 124.9(4) . . ?
C5 C4 C9 126.3(4) . . ?
C3 C4 Rh1 70.7(2) . . ?
C5 C4 Rh1 73.4(2) . . ?
C9 C4 Rh1 125.9(3) . . ?
C4 C5 C1 107.8(4) . . ?
C4 C5 C10 126.4(4) . . ?
C1 C5 C10 125.5(4) . . ?
C4 C5 Rh1 69.9(2) . . ?
C1 C5 Rh1 72.3(2) . . ?
C10 C5 Rh1 127.7(3) . . ?
C1 C6 C11 110.2(4) . . ?
C1 C6 H6A 109.6 . . ?
C11 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C11 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.6 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.4 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.3 . . ?
H8B C8 H8C 109.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.4 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.4 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.4 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.6 . . ?
C12 C11 C6 114.2(4) . . ?
C12 C11 H11A 108.6 . . ?
C6 C11 H11A 108.8 . . ?
C12 C11 H11B 108.7 . . ?
C6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.3 . . ?
C17 C13 C14 107.6(3) . . ?
C17 C13 C18 126.4(4) . . ?
C14 C13 C18 125.8(4) . . ?
C17 C13 Rh2 73.9(2) . . ?
C14 C13 Rh2 71.6(2) . . ?
C18 C13 Rh2 123.8(3) . . ?
C15 C14 C13 108.3(4) . . ?
C15 C14 C19 125.0(4) . . ?
C13 C14 C19 126.5(4) . . ?
C15 C14 Rh2 72.4(2) . . ?
C13 C14 Rh2 70.6(2) . . ?
C19 C14 Rh2 126.7(3) . . ?
C14 C15 C16 107.8(4) . . ?
C14 C15 C20 126.0(4) . . ?
C16 C15 C20 125.9(4) . . ?
C14 C15 Rh2 70.6(2) . . ?
C16 C15 Rh2 72.5(2) . . ?
C20 C15 Rh2 127.1(3) . . ?
C17 C16 C15 108.3(4) . . ?
C17 C16 C21 127.0(4) . . ?
C15 C16 C21 124.5(4) . . ?
C17 C16 Rh2 71.8(2) . . ?
C15 C16 Rh2 70.4(2) . . ?
C21 C16 Rh2 127.9(3) . . ?
C16 C17 C13 107.9(3) . . ?
C16 C17 C22 126.5(4) . . ?
C13 C17 C22 125.5(4) . . ?
C16 C17 Rh2 71.7(2) . . ?
C13 C17 Rh2 68.9(2) . . ?
C22 C17 Rh2 127.8(3) . . ?
C13 C18 C23 113.0(4) . . ?
C13 C18 H18A 109.0 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 109.0 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.4 . . ?
H20A C20 H20C 109.4 . . ?
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 109.4 . . ?
H21B C21 H21C 109.4 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.4 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 110.6(4) . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23A 109.6 . . ?
C24 C23 H23B 109.5 . . ?
C18 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.84(14) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.71(16) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.2 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 O2 O6 -106.2(5) . . . . ?
O5 S1 O2 O6 -29.7(6) . . . . ?
Rh1 S1 O2 O6 92.9(4) . . . . ?
O4 S2 O3 O5 -124.6(6) . . . . ?
O6 S2 O3 O5 -26.1(6) . . . . ?
Rh2 S2 O3 O5 96.2(5) . . . . ?
S2 O3 O5 O6 29.2(6) . . . . ?
S2 O3 O5 S1 -14.5(19) . . . . ?
O4 S2 O5 O3 100.0(6) . . . . ?
O6 S2 O5 O3 149.3(6) . . . . ?
Rh2 S2 O5 O3 -110.7(3) . . . . ?
O3 S2 O5 O6 -149.3(6) . . . . ?
O4 S2 O5 O6 -49.3(7) . . . . ?
Rh2 S2 O5 O6 100.0(4) . . . . ?
O3 S2 O5 S1 173.9(8) . . . . ?
O4 S2 O5 S1 -86.2(7) . . . . ?
O6 S2 O5 S1 -36.8(4) . . . . ?
Rh2 S2 O5 S1 63.2(6) . . . . ?
O2 S1 O5 O3 87(2) . . . . ?
O1 S1 O5 O3 -157(2) . . . . ?
O6 S1 O5 O3 53.1(19) . . . . ?
Rh1 S1 O5 O3 -48(2) . . . . ?
O2 S1 O5 O6 33.4(7) . . . . ?
O1 S1 O5 O6 149.6(5) . . . . ?
Rh1 S1 O5 O6 -101.4(4) . . . . ?
O2 S1 O5 S2 74.9(7) . . . . ?
O1 S1 O5 S2 -168.8(7) . . . . ?
O6 S1 O5 S2 41.5(5) . . . . ?
Rh1 S1 O5 S2 -59.9(6) . . . . ?
S1 O2 O6 O5 38.0(7) . . . . ?
S1 O2 O6 S2 -21(2) . . . . ?
O3 O5 O6 O2 171.7(6) . . . . ?
S2 O5 O6 O2 -163.7(5) . . . . ?
S1 O5 O6 O2 -28.6(5) . . . . ?
O3 O5 O6 S1 -159.7(8) . . . . ?
S2 O5 O6 S1 -135.2(4) . . . . ?
O3 O5 O6 S2 -24.5(5) . . . . ?
S1 O5 O6 S2 135.2(4) . . . . ?
O1 S1 O6 O2 110.9(6) . . . . ?
O5 S1 O6 O2 143.1(7) . . . . ?
Rh1 S1 O6 O2 -121.4(5) . . . . ?
O2 S1 O6 O5 -143.1(7) . . . . ?
O1 S1 O6 O5 -32.2(6) . . . . ?
Rh1 S1 O6 O5 95.5(5) . . . . ?
O2 S1 O6 S2 173.5(7) . . . . ?
O1 S1 O6 S2 -75.6(4) . . . . ?
O5 S1 O6 S2 -43.4(5) . . . . ?
Rh1 S1 O6 S2 52.1(4) . . . . ?
O3 S2 O6 O2 94(2) . . . . ?
O4 S2 O6 O2 -149(2) . . . . ?
O5 S2 O6 O2 66(2) . . . . ?
Rh2 S2 O6 O2 -33(2) . . . . ?
O3 S2 O6 O5 28.0(6) . . . . ?
O4 S2 O6 O5 145.3(6) . . . . ?
Rh2 S2 O6 O5 -99.1(5) . . . . ?
O3 S2 O6 S1 76.7(4) . . . . ?
O4 S2 O6 S1 -166.0(4) . . . . ?
O5 S2 O6 S1 48.7(6) . . . . ?
Rh2 S2 O6 S1 -50.4(4) . . . . ?
C5 C1 C2 C3 -3.2(4) . . . . ?
C6 C1 C2 C3 168.6(4) . . . . ?
Rh1 C1 C2 C3 -63.9(3) . . . . ?
C5 C1 C2 C7 -179.4(4) . . . . ?
C6 C1 C2 C7 -7.5(7) . . . . ?
Rh1 C1 C2 C7 120.0(4) . . . . ?
C5 C1 C2 Rh1 60.6(3) . . . . ?
C6 C1 C2 Rh1 -127.5(4) . . . . ?
C1 C2 C3 C4 3.0(5) . . . . ?
C7 C2 C3 C4 179.2(4) . . . . ?
Rh1 C2 C3 C4 -63.1(3) . . . . ?
C1 C2 C3 C8 -172.6(4) . . . . ?
C7 C2 C3 C8 3.6(7) . . . . ?
Rh1 C2 C3 C8 121.2(5) . . . . ?
C1 C2 C3 Rh1 66.1(3) . . . . ?
C7 C2 C3 Rh1 -117.6(4) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C8 C3 C4 C5 174.1(4) . . . . ?
Rh1 C3 C4 C5 -64.1(3) . . . . ?
C2 C3 C4 C9 -176.6(4) . . . . ?
C8 C3 C4 C9 -0.9(7) . . . . ?
Rh1 C3 C4 C9 120.9(4) . . . . ?
C2 C3 C4 Rh1 62.5(3) . . . . ?
C8 C3 C4 Rh1 -121.8(5) . . . . ?
C3 C4 C5 C1 -0.3(5) . . . . ?
C9 C4 C5 C1 174.5(4) . . . . ?
Rh1 C4 C5 C1 -62.7(3) . . . . ?
C3 C4 C5 C10 -175.0(4) . . . . ?
C9 C4 C5 C10 -0.2(7) . . . . ?
Rh1 C4 C5 C10 122.6(4) . . . . ?
C3 C4 C5 Rh1 62.4(3) . . . . ?
C9 C4 C5 Rh1 -122.7(5) . . . . ?
C2 C1 C5 C4 2.2(5) . . . . ?
C6 C1 C5 C4 -169.7(4) . . . . ?
Rh1 C1 C5 C4 61.2(3) . . . . ?
C2 C1 C5 C10 177.0(4) . . . . ?
C6 C1 C5 C10 5.1(7) . . . . ?
Rh1 C1 C5 C10 -124.1(4) . . . . ?
C2 C1 C5 Rh1 -58.9(3) . . . . ?
C6 C1 C5 Rh1 129.2(4) . . . . ?
C2 C1 C6 C11 -99.7(5) . . . . ?
C5 C1 C6 C11 70.8(5) . . . . ?
Rh1 C1 C6 C11 167.4(3) . . . . ?
C1 C6 C11 C12 58.3(5) . . . . ?
C17 C13 C14 C15 2.7(5) . . . . ?
C18 C13 C14 C15 178.2(4) . . . . ?
Rh2 C13 C14 C15 -62.9(3) . . . . ?
C17 C13 C14 C19 -172.5(4) . . . . ?
C18 C13 C14 C19 3.0(7) . . . . ?
Rh2 C13 C14 C19 121.9(4) . . . . ?
C17 C13 C14 Rh2 65.6(3) . . . . ?
C18 C13 C14 Rh2 -118.9(4) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C19 C14 C15 C16 173.6(4) . . . . ?
Rh2 C14 C15 C16 -63.4(3) . . . . ?
C13 C14 C15 C20 -175.8(4) . . . . ?
C19 C14 C15 C20 -0.6(7) . . . . ?
Rh2 C14 C15 C20 122.4(4) . . . . ?
C13 C14 C15 Rh2 61.8(3) . . . . ?
C19 C14 C15 Rh2 -122.9(4) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C20 C15 C16 C17 174.2(4) . . . . ?
Rh2 C15 C16 C17 -62.2(3) . . . . ?
C14 C15 C16 C21 -174.7(4) . . . . ?
C20 C15 C16 C21 -0.5(7) . . . . ?
Rh2 C15 C16 C21 123.1(4) . . . . ?
C14 C15 C16 Rh2 62.2(3) . . . . ?
C20 C15 C16 Rh2 -123.6(4) . . . . ?
C15 C16 C17 C13 1.7(5) . . . . ?
C21 C16 C17 C13 176.2(4) . . . . ?
Rh2 C16 C17 C13 -59.6(3) . . . . ?
C15 C16 C17 C22 -174.8(4) . . . . ?
C21 C16 C17 C22 -0.3(7) . . . . ?
Rh2 C16 C17 C22 123.9(4) . . . . ?
C15 C16 C17 Rh2 61.3(3) . . . . ?
C21 C16 C17 Rh2 -124.2(4) . . . . ?
C14 C13 C17 C16 -2.7(5) . . . . ?
C18 C13 C17 C16 -178.2(4) . . . . ?
Rh2 C13 C17 C16 61.4(3) . . . . ?
C14 C13 C17 C22 173.9(4) . . . . ?
C18 C13 C17 C22 -1.6(7) . . . . ?
Rh2 C13 C17 C22 -122.1(4) . . . . ?
C14 C13 C17 Rh2 -64.1(3) . . . . ?
C18 C13 C17 Rh2 120.4(4) . . . . ?
C17 C13 C18 C23 93.5(5) . . . . ?
C14 C13 C18 C23 -81.2(5) . . . . ?
Rh2 C13 C18 C23 -172.0(3) . . . . ?
C13 C18 C23 C24 -178.4(4) . . . . ?

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

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


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

data_sample9
_database_code_depnum_ccdc_archive 'CCDC 1953856'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0217(3)
_cell_length_b                   13.4571(4)
_cell_length_c                   22.1670(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2691.21(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15479
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      31.61
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.409
_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  0.336
_exptl_absorpt_correction_T_max  0.703

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            35906
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_theta_max         31.465
_diffrn_reflns_theta_min         2.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8253
_reflns_number_gt                7780
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.895
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0368
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0647
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8250
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0023P)²+8.0555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.27
_refine_diff_density_min         -1.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(15)

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

#==============================================================================
# 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 0.66590(3) 0.36722(2) 0.63504(2) 0.01024(7) Uani 1 1 d . . . . .
Rh2 Rh 0.70805(3) 0.54114(2) 0.58474(2) 0.01087(7) Uani 1 1 d . . . . .
S1 S 0.41868(14) 0.38889(11) 0.61521(7) 0.0281(3) Uani 1 1 d . . . . .
S2 S 0.45874(12) 0.55118(10) 0.57034(5) 0.0200(2) Uani 1 1 d . . . . .
O1 O 0.3617(4) 0.3226(3) 0.56862(18) 0.0264(8) Uani 1 1 d . . . . .
O2 O 0.3245(5) 0.4063(4) 0.6653(2) 0.0239(10) Uani 0.7772 1 d . . P . .
O3 O 0.4131(4) 0.5425(3) 0.50758(17) 0.0246(7) Uani 1 1 d . . . . .
O4 O 0.3841(4) 0.6274(4) 0.60387(19) 0.0386(11) Uani 1 1 d . . . . .
O6 O 0.3617(15) 0.4875(10) 0.6208(6) 0.013(3) Uani 0.2228 1 d . . P . .
C1 C 0.8573(5) 0.2553(3) 0.6358(2) 0.0130(7) Uani 1 1 d . . . . .
C2 C 0.7173(5) 0.2069(3) 0.6265(2) 0.0145(8) Uani 1 1 d . . . . .
C3 C 0.6277(5) 0.2217(4) 0.6803(2) 0.0159(9) Uani 1 1 d . . . . .
C4 C 0.7113(5) 0.2843(3) 0.72069(19) 0.0151(8) Uani 1 1 d . . . . .
C5 C 0.8517(5) 0.3035(3) 0.69331(19) 0.0125(8) Uani 1 1 d . . . . .
C6 C 0.9895(5) 0.2440(3) 0.5960(2) 0.0151(8) Uani 1 1 d . . . . .
H30A H 1.0616 0.2974 0.6050 0.018 Uiso 1 1 d . U . . .
H30B H 0.9588 0.2509 0.5533 0.018 Uiso 1 1 d . U . . .
C7 C 0.6718(6) 0.1466(3) 0.5728(2) 0.0188(9) Uani 1 1 d . . . . .
H15A H 0.6919 0.0761 0.5805 0.022 Uiso 1 1 d . U . . .
H15B H 0.7283 0.1683 0.5373 0.022 Uiso 1 1 d . U . . .
H15C H 0.5657 0.1558 0.5652 0.022 Uiso 1 1 d . U . . .
C8 C 0.4801(6) 0.1782(4) 0.6925(3) 0.0248(11) Uani 1 1 d . . . . .
H32A H 0.4218 0.2248 0.7168 0.030 Uiso 1 1 d . U . . .
H32B H 0.4921 0.1156 0.7145 0.030 Uiso 1 1 d . U . . .
H32C H 0.4291 0.1658 0.6542 0.030 Uiso 1 1 d . U . . .
C9 C 0.6626(7) 0.3137(4) 0.7827(2) 0.0242(10) Uani 1 1 d . . . . .
H28A H 0.7243 0.3685 0.7972 0.029 Uiso 1 1 d . U . . .
H28B H 0.6723 0.2567 0.8099 0.029 Uiso 1 1 d . U . . .
H28C H 0.5586 0.3350 0.7814 0.029 Uiso 1 1 d . U . . .
C10 C 0.9764(5) 0.3600(4) 0.7220(2) 0.0184(9) Uani 1 1 d . . . . .
H23A H 1.0484 0.3793 0.6911 0.022 Uiso 1 1 d . U . . .
H23B H 1.0254 0.3177 0.7521 0.022 Uiso 1 1 d . U . . .
H23C H 0.9373 0.4196 0.7418 0.022 Uiso 1 1 d . U . . .
C11 C 1.0643(5) 0.1425(4) 0.6051(2) 0.0200(9) Uani 1 1 d . . . . .
H31A H 0.9989 0.0904 0.5882 0.024 Uiso 1 1 d . U . . .
H31B H 1.1580 0.1415 0.5820 0.024 Uiso 1 1 d . U . . .
C12 C 1.0977(6) 0.1174(4) 0.6704(2) 0.0243(11) Uani 1 1 d . . . . .
H29A H 1.1566 0.0565 0.6722 0.029 Uiso 1 1 d . U . . .
H29B H 1.0044 0.1077 0.6924 0.029 Uiso 1 1 d . U . . .
H29C H 1.1532 0.1722 0.6889 0.029 Uiso 1 1 d . U . . .
C13 C 0.7945(5) 0.6937(3) 0.5951(2) 0.0140(8) Uani 1 1 d . . . . .
C14 C 0.7523(5) 0.6795(3) 0.5333(2) 0.0141(8) Uani 1 1 d . . . . .
C15 C 0.8409(5) 0.6022(3) 0.5082(2) 0.0148(8) Uani 1 1 d . . . . .
C16 C 0.9439(5) 0.5697(3) 0.5548(2) 0.0140(8) Uani 1 1 d . . . . .
C17 C 0.9156(5) 0.6273(4) 0.6077(2) 0.0153(8) Uani 1 1 d . . . . .
C18 C 0.7306(5) 0.7690(3) 0.6379(2) 0.0170(8) Uani 1 1 d . . . . .
H26A H 0.7414 0.7442 0.6796 0.020 Uiso 1 1 d . U . . .
H26B H 0.6233 0.7764 0.6295 0.020 Uiso 1 1 d . U . . .
C19 C 0.6411(6) 0.7388(4) 0.4986(2) 0.0225(10) Uani 1 1 d . . . . .
H27A H 0.6924 0.7896 0.4747 0.027 Uiso 1 1 d . U . . .
H27B H 0.5724 0.7712 0.5267 0.027 Uiso 1 1 d . U . . .
H27C H 0.5856 0.6948 0.4716 0.027 Uiso 1 1 d . U . . .
C20 C 0.8401(6) 0.5683(4) 0.4438(2) 0.0229(10) Uani 1 1 d . . . . .
H14A H 0.9016 0.6132 0.4195 0.027 Uiso 1 1 d . U . . .
H14B H 0.7385 0.5688 0.4284 0.027 Uiso 1 1 d . U . . .
H14C H 0.8804 0.5008 0.4414 0.027 Uiso 1 1 d . U . . .
C21 C 1.0628(5) 0.4943(4) 0.5463(2) 0.0189(9) Uani 1 1 d . . . . .
H10A H 1.1049 0.4764 0.5856 0.023 Uiso 1 1 d . U . . .
H10B H 1.1410 0.5218 0.5205 0.023 Uiso 1 1 d . U . . .
H10C H 1.0212 0.4349 0.5272 0.023 Uiso 1 1 d . U . . .
C22 C 1.0060(5) 0.6246(4) 0.6640(2) 0.0190(9) Uani 1 1 d . . . . .
H17A H 1.0827 0.6762 0.6622 0.023 Uiso 1 1 d . U . . .
H17B H 1.0535 0.5593 0.6678 0.023 Uiso 1 1 d . U . . .
H17C H 0.9421 0.6364 0.6989 0.023 Uiso 1 1 d . U . . .
C23 C 0.8040(5) 0.8709(3) 0.6333(2) 0.0170(8) Uani 1 1 d . . . . .
H22A H 0.7928 0.8968 0.5917 0.020 Uiso 1 1 d . U . . .
H22B H 0.9112 0.8645 0.6419 0.020 Uiso 1 1 d . U . . .
C24 C 0.7342(6) 0.9440(3) 0.6778(2) 0.0222(10) Uani 1 1 d . . . . .
H25A H 0.7411 0.9171 0.7188 0.027 Uiso 1 1 d . U . . .
H25B H 0.6298 0.9545 0.6674 0.027 Uiso 1 1 d . U . . .
H25C H 0.7871 1.0076 0.6759 0.027 Uiso 1 1 d . U . . .
C25 C 0.6897(5) 0.4030(3) 0.54624(19) 0.0145(8) Uani 1 1 d . . . . .
H7A H 0.6004 0.3927 0.5210 0.017 Uiso 1 1 d . U . . .
H7B H 0.7807 0.3776 0.5267 0.017 Uiso 1 1 d . U . . .
C26 C 0.6560(5) 0.5065(3) 0.67250(19) 0.0134(8) Uani 1 1 d . . . . .
H8A H 0.7337 0.5217 0.7026 0.016 Uiso 1 1 d . U . . .
H8B H 0.5562 0.5280 0.6860 0.016 Uiso 1 1 d . 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 C25 2.038(4) . ?
Rh1 C26 2.053(4) . ?
Rh1 C2 2.215(4) . ?
Rh1 C3 2.226(5) . ?
Rh1 C4 2.240(4) . ?
Rh1 C5 2.284(4) . ?
Rh1 C1 2.291(4) . ?
Rh1 S1 2.2919(13) . ?
Rh1 Rh2 2.6202(5) . ?
Rh2 C25 2.052(4) . ?
Rh2 C26 2.055(4) . ?
Rh2 C13 2.208(4) . ?
Rh2 C14 2.219(4) . ?
Rh2 C15 2.233(4) . ?
Rh2 C17 2.260(4) . ?
Rh2 C16 2.262(4) . ?
Rh2 S2 2.2757(11) . ?
S1 O2 1.418(5) . ?
S1 O6 1.428(14) . ?
S1 O1 1.458(4) . ?
S1 S2 2.427(2) . ?
S2 O4 1.435(5) . ?
S2 O3 1.456(4) . ?
S2 O6 1.659(14) . ?
O2 O6 1.509(14) . ?
C1 C5 1.431(6) . ?
C1 C2 1.436(6) . ?
C1 C6 1.491(6) . ?
C2 C3 1.453(6) . ?
C2 C7 1.499(6) . ?
C3 C4 1.442(7) . ?
C3 C8 1.479(7) . ?
C4 C5 1.429(6) . ?
C4 C9 1.496(6) . ?
C5 C10 1.499(6) . ?
C6 C11 1.536(6) . ?
C6 H30A 0.9893 . ?
C6 H30B 0.9914 . ?
C7 H15A 0.9809 . ?
C7 H15B 0.9818 . ?
C7 H15C 0.9800 . ?
C8 H32A 0.9798 . ?
C8 H32B 0.9800 . ?
C8 H32C 0.9795 . ?
C9 H28A 0.9781 . ?
C9 H28B 0.9804 . ?
C9 H28C 0.9813 . ?
C10 H23A 0.9795 . ?
C10 H23B 0.9817 . ?
C10 H23C 0.9796 . ?
C11 C12 1.517(7) . ?
C11 H31A 0.9898 . ?
C11 H31B 0.9882 . ?
C12 H29A 0.9779 . ?
C12 H29B 0.9818 . ?
C12 H29C 0.9815 . ?
C13 C14 1.435(6) . ?
C13 C17 1.438(6) . ?
C13 C18 1.502(6) . ?
C14 C15 1.426(6) . ?
C14 C19 1.495(6) . ?
C15 C16 1.456(6) . ?
C15 C20 1.499(6) . ?
C16 C17 1.428(6) . ?
C16 C21 1.489(6) . ?
C17 C22 1.491(6) . ?
C18 C23 1.525(6) . ?
C18 H26A 0.9887 . ?
C18 H26B 0.9906 . ?
C19 H27A 0.9812 . ?
C19 H27B 0.9804 . ?
C19 H27C 0.9799 . ?
C20 H14A 0.9816 . ?
C20 H14B 0.9781 . ?
C20 H14C 0.9802 . ?
C21 H10A 0.9808 . ?
C21 H10B 0.9807 . ?
C21 H10C 0.9789 . ?
C22 H17A 0.9809 . ?
C22 H17B 0.9815 . ?
C22 H17C 0.9786 . ?
C23 C24 1.529(6) . ?
C23 H22A 0.9911 . ?
C23 H22B 0.9898 . ?
C24 H25A 0.9794 . ?
C24 H25B 0.9802 . ?
C24 H25C 0.9808 . ?
C25 H7A 0.9904 . ?
C25 H7B 0.9894 . ?
C26 H8A 0.9892 . ?
C26 H8B 0.9916 . ?

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
C25 Rh1 C26 100.34(17) . . ?
C25 Rh1 C2 97.24(17) . . ?
C26 Rh1 C2 158.96(17) . . ?
C25 Rh1 C3 131.23(17) . . ?
C26 Rh1 C3 127.90(17) . . ?
C2 Rh1 C3 38.20(16) . . ?
C25 Rh1 C4 156.52(17) . . ?
C26 Rh1 C4 96.90(17) . . ?
C2 Rh1 C4 63.16(16) . . ?
C3 Rh1 C4 37.68(17) . . ?
C25 Rh1 C5 123.91(17) . . ?
C26 Rh1 C5 98.40(17) . . ?
C2 Rh1 C5 61.88(16) . . ?
C3 Rh1 C5 61.89(16) . . ?
C4 Rh1 C5 36.80(16) . . ?
C25 Rh1 C1 94.78(17) . . ?
C26 Rh1 C1 129.08(17) . . ?
C2 Rh1 C1 37.10(15) . . ?
C3 Rh1 C1 62.30(16) . . ?
C4 Rh1 C1 61.86(16) . . ?
C5 Rh1 C1 36.46(15) . . ?
C25 Rh1 S1 83.52(14) . . ?
C26 Rh1 S1 85.35(14) . . ?
C2 Rh1 S1 108.14(13) . . ?
C3 Rh1 S1 92.72(13) . . ?
C4 Rh1 S1 113.82(13) . . ?
C5 Rh1 S1 150.54(12) . . ?
C1 Rh1 S1 144.92(11) . . ?
C25 Rh1 Rh2 50.40(12) . . ?
C26 Rh1 Rh2 50.40(12) . . ?
C2 Rh1 Rh2 143.47(12) . . ?
C3 Rh1 Rh2 178.28(13) . . ?
C4 Rh1 Rh2 141.18(12) . . ?
C5 Rh1 Rh2 118.00(11) . . ?
C1 Rh1 Rh2 118.76(11) . . ?
S1 Rh1 Rh2 86.90(4) . . ?
C25 Rh2 C26 99.79(17) . . ?
C25 Rh2 C13 156.09(17) . . ?
C26 Rh2 C13 101.10(17) . . ?
C25 Rh2 C14 124.13(17) . . ?
C26 Rh2 C14 135.83(17) . . ?
C13 Rh2 C14 37.81(16) . . ?
C25 Rh2 C15 93.48(16) . . ?
C26 Rh2 C15 157.66(17) . . ?
C13 Rh2 C15 63.12(16) . . ?
C14 Rh2 C15 37.35(16) . . ?
C25 Rh2 C17 128.70(18) . . ?
C26 Rh2 C17 95.32(17) . . ?
C13 Rh2 C17 37.53(17) . . ?
C14 Rh2 C17 62.35(17) . . ?
C15 Rh2 C17 62.44(16) . . ?
C25 Rh2 C16 96.19(17) . . ?
C26 Rh2 C16 122.09(18) . . ?
C13 Rh2 C16 62.65(16) . . ?
C14 Rh2 C16 62.46(16) . . ?
C15 Rh2 C16 37.79(17) . . ?
C17 Rh2 C16 36.83(16) . . ?
C25 Rh2 S2 85.16(14) . . ?
C26 Rh2 S2 85.43(14) . . ?
C13 Rh2 S2 107.96(13) . . ?
C14 Rh2 S2 93.21(11) . . ?
C15 Rh2 S2 113.72(13) . . ?
C17 Rh2 S2 145.06(13) . . ?
C16 Rh2 S2 151.47(12) . . ?
C25 Rh2 Rh1 49.92(12) . . ?
C26 Rh2 Rh1 50.32(12) . . ?
C13 Rh2 Rh1 146.85(12) . . ?
C14 Rh2 Rh1 173.76(12) . . ?
C15 Rh2 Rh1 136.84(11) . . ?
C17 Rh2 Rh1 118.87(12) . . ?
C16 Rh2 Rh1 114.40(11) . . ?
S2 Rh2 Rh1 88.24(3) . . ?
O2 S1 O6 64.0(6) . . ?
O2 S1 O1 116.4(3) . . ?
O6 S1 O1 120.2(6) . . ?
O2 S1 Rh1 117.0(2) . . ?
O6 S1 Rh1 116.8(5) . . ?
O1 S1 Rh1 113.64(16) . . ?
O2 S1 S2 105.1(2) . . ?
O6 S1 S2 41.7(6) . . ?
O1 S1 S2 108.22(18) . . ?
Rh1 S1 S2 92.76(6) . . ?
O4 S2 O3 114.8(2) . . ?
O4 S2 O6 76.8(5) . . ?
O3 S2 O6 117.0(5) . . ?
O4 S2 Rh2 115.71(18) . . ?
O3 S2 Rh2 114.15(16) . . ?
O6 S2 Rh2 113.3(5) . . ?
O4 S2 S1 111.2(2) . . ?
O3 S2 S1 106.10(17) . . ?
O6 S2 S1 34.9(5) . . ?
Rh2 S2 S1 92.08(5) . . ?
S1 O2 O6 58.3(6) . . ?
S1 O6 O2 57.6(5) . . ?
S1 O6 S2 103.4(8) . . ?
O2 O6 S2 158.7(10) . . ?
C5 C1 C2 107.6(4) . . ?
C5 C1 C6 126.9(4) . . ?
C2 C1 C6 125.0(4) . . ?
C5 C1 Rh1 71.5(2) . . ?
C2 C1 Rh1 68.6(2) . . ?
C6 C1 Rh1 131.7(3) . . ?
C1 C2 C3 108.0(4) . . ?
C1 C2 C7 126.9(4) . . ?
C3 C2 C7 125.0(4) . . ?
C1 C2 Rh1 74.3(2) . . ?
C3 C2 Rh1 71.3(3) . . ?
C7 C2 Rh1 122.5(3) . . ?
C4 C3 C2 107.4(4) . . ?
C4 C3 C8 126.0(4) . . ?
C2 C3 C8 126.6(5) . . ?
C4 C3 Rh1 71.7(3) . . ?
C2 C3 Rh1 70.5(2) . . ?
C8 C3 Rh1 124.7(4) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 C9 127.1(4) . . ?
C3 C4 C9 124.9(4) . . ?
C5 C4 Rh1 73.3(2) . . ?
C3 C4 Rh1 70.6(3) . . ?
C9 C4 Rh1 126.4(3) . . ?
C4 C5 C1 109.1(4) . . ?
C4 C5 C10 125.2(4) . . ?
C1 C5 C10 125.6(4) . . ?
C4 C5 Rh1 69.9(2) . . ?
C1 C5 Rh1 72.1(2) . . ?
C10 C5 Rh1 126.9(3) . . ?
C1 C6 C11 111.4(4) . . ?
C1 C6 H30A 109.5 . . ?
C11 C6 H30A 109.3 . . ?
C1 C6 H30B 109.4 . . ?
C11 C6 H30B 109.3 . . ?
H30A C6 H30B 107.9 . . ?
C2 C7 H15A 109.5 . . ?
C2 C7 H15B 109.5 . . ?
H15A C7 H15B 109.4 . . ?
C2 C7 H15C 109.6 . . ?
H15A C7 H15C 109.4 . . ?
H15B C7 H15C 109.4 . . ?
C3 C8 H32A 109.3 . . ?
C3 C8 H32B 109.4 . . ?
H32A C8 H32B 109.6 . . ?
C3 C8 H32C 109.4 . . ?
H32A C8 H32C 109.5 . . ?
H32B C8 H32C 109.6 . . ?
C4 C9 H28A 109.6 . . ?
C4 C9 H28B 109.4 . . ?
H28A C9 H28B 109.7 . . ?
C4 C9 H28C 109.4 . . ?
H28A C9 H28C 109.5 . . ?
H28B C9 H28C 109.4 . . ?
C5 C10 H23A 109.6 . . ?
C5 C10 H23B 109.4 . . ?
H23A C10 H23B 109.3 . . ?
C5 C10 H23C 109.6 . . ?
H23A C10 H23C 109.6 . . ?
H23B C10 H23C 109.5 . . ?
C12 C11 C6 114.2(4) . . ?
C12 C11 H31A 108.7 . . ?
C6 C11 H31A 108.6 . . ?
C12 C11 H31B 108.7 . . ?
C6 C11 H31B 108.7 . . ?
H31A C11 H31B 107.7 . . ?
C11 C12 H29A 109.5 . . ?
C11 C12 H29B 109.5 . . ?
H29A C12 H29B 109.5 . . ?
C11 C12 H29C 109.5 . . ?
H29A C12 H29C 109.6 . . ?
H29B C12 H29C 109.2 . . ?
C14 C13 C17 107.6(4) . . ?
C14 C13 C18 126.2(4) . . ?
C17 C13 C18 126.1(4) . . ?
C14 C13 Rh2 71.5(2) . . ?
C17 C13 Rh2 73.2(2) . . ?
C18 C13 Rh2 123.9(3) . . ?
C15 C14 C13 108.7(4) . . ?
C15 C14 C19 124.4(4) . . ?
C13 C14 C19 126.7(4) . . ?
C15 C14 Rh2 71.9(3) . . ?
C13 C14 Rh2 70.7(2) . . ?
C19 C14 Rh2 126.2(3) . . ?
C14 C15 C16 107.5(4) . . ?
C14 C15 C20 126.2(4) . . ?
C16 C15 C20 126.0(4) . . ?
C14 C15 Rh2 70.8(3) . . ?
C16 C15 Rh2 72.2(2) . . ?
C20 C15 Rh2 127.5(3) . . ?
C17 C16 C15 107.7(4) . . ?
C17 C16 C21 127.1(4) . . ?
C15 C16 C21 125.1(4) . . ?
C17 C16 Rh2 71.5(3) . . ?
C15 C16 Rh2 70.0(3) . . ?
C21 C16 Rh2 126.8(3) . . ?
C16 C17 C13 108.3(4) . . ?
C16 C17 C22 125.1(4) . . ?
C13 C17 C22 126.3(4) . . ?
C16 C17 Rh2 71.6(3) . . ?
C13 C17 Rh2 69.3(2) . . ?
C22 C17 Rh2 129.0(3) . . ?
C13 C18 C23 113.5(4) . . ?
C13 C18 H26A 108.9 . . ?
C23 C18 H26A 108.8 . . ?
C13 C18 H26B 108.9 . . ?
C23 C18 H26B 108.8 . . ?
H26A C18 H26B 107.7 . . ?
C14 C19 H27A 109.5 . . ?
C14 C19 H27B 109.6 . . ?
H27A C19 H27B 109.4 . . ?
C14 C19 H27C 109.6 . . ?
H27A C19 H27C 109.3 . . ?
H27B C19 H27C 109.5 . . ?
C15 C20 H14A 109.5 . . ?
C15 C20 H14B 109.6 . . ?
H14A C20 H14B 109.5 . . ?
C15 C20 H14C 109.4 . . ?
H14A C20 H14C 109.3 . . ?
H14B C20 H14C 109.6 . . ?
C16 C21 H10A 109.5 . . ?
C16 C21 H10B 109.6 . . ?
H10A C21 H10B 109.4 . . ?
C16 C21 H10C 109.6 . . ?
H10A C21 H10C 109.4 . . ?
H10B C21 H10C 109.4 . . ?
C17 C22 H17A 109.6 . . ?
C17 C22 H17B 109.5 . . ?
H17A C22 H17B 109.2 . . ?
C17 C22 H17C 109.6 . . ?
H17A C22 H17C 109.4 . . ?
H17B C22 H17C 109.5 . . ?
C18 C23 C24 110.9(4) . . ?
C18 C23 H22A 109.5 . . ?
C24 C23 H22A 109.4 . . ?
C18 C23 H22B 109.5 . . ?
C24 C23 H22B 109.5 . . ?
H22A C23 H22B 108.0 . . ?
C23 C24 H25A 109.6 . . ?
C23 C24 H25B 109.6 . . ?
H25A C24 H25B 109.4 . . ?
C23 C24 H25C 109.4 . . ?
H25A C24 H25C 109.4 . . ?
H25B C24 H25C 109.4 . . ?
Rh1 C25 Rh2 79.69(16) . . ?
Rh1 C25 H7A 115.3 . . ?
Rh2 C25 H7A 115.3 . . ?
Rh1 C25 H7B 115.4 . . ?
Rh2 C25 H7B 115.3 . . ?
H7A C25 H7B 112.3 . . ?
Rh1 C26 Rh2 79.27(16) . . ?
Rh1 C26 H8A 115.5 . . ?
Rh2 C26 H8A 115.5 . . ?
Rh1 C26 H8B 115.3 . . ?
Rh2 C26 H8B 115.3 . . ?
H8A C26 H8B 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 -112.5(6) . . . . ?
Rh1 S1 O2 O6 108.4(6) . . . . ?
S2 S1 O2 O6 7.2(6) . . . . ?
O1 S1 O6 O2 106.8(5) . . . . ?
Rh1 S1 O6 O2 -108.6(4) . . . . ?
S2 S1 O6 O2 -169.5(9) . . . . ?
O2 S1 O6 S2 169.5(9) . . . . ?
O1 S1 O6 S2 -83.7(7) . . . . ?
Rh1 S1 O6 S2 60.9(8) . . . . ?
S1 O2 O6 S2 -29(2) . . . . ?
O4 S2 O6 S1 -169.3(8) . . . . ?
O3 S2 O6 S1 79.3(8) . . . . ?
Rh2 S2 O6 S1 -56.7(8) . . . . ?
O4 S2 O6 O2 -144(3) . . . . ?
O3 S2 O6 O2 104(3) . . . . ?
Rh2 S2 O6 O2 -32(3) . . . . ?
S1 S2 O6 O2 25(2) . . . . ?
C5 C1 C2 C3 -2.7(5) . . . . ?
C6 C1 C2 C3 169.5(4) . . . . ?
Rh1 C1 C2 C3 -63.8(3) . . . . ?
C5 C1 C2 C7 -179.7(4) . . . . ?
C6 C1 C2 C7 -7.5(7) . . . . ?
Rh1 C1 C2 C7 119.2(4) . . . . ?
C5 C1 C2 Rh1 61.1(3) . . . . ?
C6 C1 C2 Rh1 -126.7(4) . . . . ?
C1 C2 C3 C4 3.2(5) . . . . ?
C7 C2 C3 C4 -179.7(4) . . . . ?
Rh1 C2 C3 C4 -62.6(3) . . . . ?
C1 C2 C3 C8 -174.9(5) . . . . ?
C7 C2 C3 C8 2.2(8) . . . . ?
Rh1 C2 C3 C8 119.3(5) . . . . ?
C1 C2 C3 Rh1 65.8(3) . . . . ?
C7 C2 C3 Rh1 -117.1(4) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C8 C3 C4 C5 175.6(5) . . . . ?
Rh1 C3 C4 C5 -64.3(3) . . . . ?
C2 C3 C4 C9 -176.8(4) . . . . ?
C8 C3 C4 C9 1.3(8) . . . . ?
Rh1 C3 C4 C9 121.4(4) . . . . ?
C2 C3 C4 Rh1 61.8(3) . . . . ?
C8 C3 C4 Rh1 -120.1(5) . . . . ?
C3 C4 C5 C1 0.8(5) . . . . ?
C9 C4 C5 C1 175.0(4) . . . . ?
Rh1 C4 C5 C1 -61.8(3) . . . . ?
C3 C4 C5 C10 -175.7(4) . . . . ?
C9 C4 C5 C10 -1.6(7) . . . . ?
Rh1 C4 C5 C10 121.7(4) . . . . ?
C3 C4 C5 Rh1 62.6(3) . . . . ?
C9 C4 C5 Rh1 -123.3(5) . . . . ?
C2 C1 C5 C4 1.2(5) . . . . ?
C6 C1 C5 C4 -170.8(4) . . . . ?
Rh1 C1 C5 C4 60.4(3) . . . . ?
C2 C1 C5 C10 177.7(4) . . . . ?
C6 C1 C5 C10 5.7(7) . . . . ?
Rh1 C1 C5 C10 -123.0(4) . . . . ?
C2 C1 C5 Rh1 -59.3(3) . . . . ?
C6 C1 C5 Rh1 128.7(4) . . . . ?
C5 C1 C6 C11 96.4(5) . . . . ?
C2 C1 C6 C11 -74.2(5) . . . . ?
Rh1 C1 C6 C11 -165.7(3) . . . . ?
C1 C6 C11 C12 -51.2(6) . . . . ?
C17 C13 C14 C15 2.6(5) . . . . ?
C18 C13 C14 C15 178.9(4) . . . . ?
Rh2 C13 C14 C15 -62.1(3) . . . . ?
C17 C13 C14 C19 -173.9(4) . . . . ?
C18 C13 C14 C19 2.4(7) . . . . ?
Rh2 C13 C14 C19 121.3(4) . . . . ?
C17 C13 C14 Rh2 64.8(3) . . . . ?
C18 C13 C14 Rh2 -119.0(4) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C19 C14 C15 C16 174.7(4) . . . . ?
Rh2 C14 C15 C16 -63.3(3) . . . . ?
C13 C14 C15 C20 -175.6(4) . . . . ?
C19 C14 C15 C20 1.0(7) . . . . ?
Rh2 C14 C15 C20 123.0(5) . . . . ?
C13 C14 C15 Rh2 61.4(3) . . . . ?
C19 C14 C15 Rh2 -122.0(4) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C20 C15 C16 C17 174.2(4) . . . . ?
Rh2 C15 C16 C17 -62.0(3) . . . . ?
C14 C15 C16 C21 -176.0(4) . . . . ?
C20 C15 C16 C21 -2.2(7) . . . . ?
Rh2 C15 C16 C21 121.6(4) . . . . ?
C14 C15 C16 Rh2 62.4(3) . . . . ?
C20 C15 C16 Rh2 -123.9(4) . . . . ?
C15 C16 C17 C13 1.2(5) . . . . ?
C21 C16 C17 C13 177.5(4) . . . . ?
Rh2 C16 C17 C13 -59.8(3) . . . . ?
C15 C16 C17 C22 -173.8(4) . . . . ?
C21 C16 C17 C22 2.5(7) . . . . ?
Rh2 C16 C17 C22 125.2(5) . . . . ?
C15 C16 C17 Rh2 61.0(3) . . . . ?
C21 C16 C17 Rh2 -122.7(5) . . . . ?
C14 C13 C17 C16 -2.4(5) . . . . ?
C18 C13 C17 C16 -178.6(4) . . . . ?
Rh2 C13 C17 C16 61.3(3) . . . . ?
C14 C13 C17 C22 172.6(4) . . . . ?
C18 C13 C17 C22 -3.7(7) . . . . ?
Rh2 C13 C17 C22 -123.8(5) . . . . ?
C14 C13 C17 Rh2 -63.7(3) . . . . ?
C18 C13 C17 Rh2 120.1(4) . . . . ?
C14 C13 C18 C23 -85.1(5) . . . . ?
C17 C13 C18 C23 90.5(5) . . . . ?
Rh2 C13 C18 C23 -176.1(3) . . . . ?
C13 C18 C23 C24 -180.0(4) . . . . ?

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

#==============================================================================
# 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_sample12
_database_code_depnum_ccdc_archive 'CCDC 1953859'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1085(2)
_cell_length_b                   13.6961(4)
_cell_length_c                   22.0657(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2752.72(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15742
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      31.64
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.378
_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  0.541
_exptl_absorpt_correction_T_max  0.680

#==============================================================================
# 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            35955
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_theta_max         31.400
_diffrn_reflns_theta_min         2.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8264
_reflns_number_gt                7805
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.873
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# 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          0.0244
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0473
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8263
_refine_ls_number_parameters     337
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0180P)²+0.6784P] 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         0.59
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(13)

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.32630(2) 0.36948(2) 0.36573(2) 0.02225(5) Uani 1 1 d . . . . .
Rh2 Rh 0.28081(2) 0.54133(2) 0.41506(2) 0.02225(5) Uani 1 1 d . . . . .
S1 S 0.56999(7) 0.39510(6) 0.38745(4) 0.03327(16) Uani 1 1 d . . . . .
S2 S 0.52898(7) 0.54810(6) 0.42991(4) 0.03305(16) Uani 1 1 d . . . . .
O1 O 0.6288(3) 0.3309(2) 0.43423(13) 0.0515(7) Uani 1 1 d . . . . .
O2 O 0.6648(3) 0.4073(2) 0.33501(12) 0.0525(7) Uani 1 1 d . . . . .
O3 O 0.5728(2) 0.5434(2) 0.49355(11) 0.0493(6) Uani 1 1 d . . . . .
O4 O 0.6056(3) 0.6214(2) 0.39423(14) 0.0534(7) Uani 1 1 d . . . . .
C1 C 0.1409(3) 0.2579(2) 0.36455(13) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.2792(3) 0.2111(2) 0.37302(13) 0.0301(5) Uani 1 1 d . . . . .
C3 C 0.3660(3) 0.2282(2) 0.31947(15) 0.0340(7) Uani 1 1 d . . . . .
C4 C 0.2825(4) 0.2882(2) 0.27920(13) 0.0338(6) Uani 1 1 d . . . . .
C5 C 0.1440(3) 0.3072(2) 0.30712(13) 0.0285(6) Uani 1 1 d . . . . .
C6A C 0.0092(4) 0.2475(3) 0.40454(15) 0.0372(7) Uani 0.552(18) 1 d . . P A 1
H6A1 H -0.0616 0.2980 0.3948 0.045 Uiso 0.552(18) 1 calc R U P A 1
H6A2 H 0.0381 0.2557 0.4465 0.045 Uiso 0.552(18) 1 calc R U P A 1
C11A C -0.0620(13) 0.1464(8) 0.3961(4) 0.044(2) Uani 0.552(18) 1 d . . P A 1
H11A H 0.0045 0.0970 0.4115 0.053 Uiso 0.552(18) 1 calc R U P A 1
H11B H -0.1511 0.1436 0.4201 0.053 Uiso 0.552(18) 1 calc R U P A 1
C12A C -0.1002(10) 0.1220(8) 0.3299(4) 0.050(2) Uani 0.552(18) 1 d . . P A 1
H12A H -0.1542 0.1752 0.3124 0.074 Uiso 0.552(18) 1 calc R U P A 1
H12B H -0.1588 0.0638 0.3287 0.074 Uiso 0.552(18) 1 calc R U P A 1
H12C H -0.0113 0.1119 0.3074 0.074 Uiso 0.552(18) 1 calc R U P A 1
C6B C 0.0092(4) 0.2475(3) 0.40454(15) 0.0372(7) Uani 0.448(18) 1 d . . P A 2
H6B1 H -0.0339 0.3115 0.4106 0.045 Uiso 0.448(18) 1 calc R U P A 2
H6B2 H 0.0409 0.2236 0.4438 0.045 Uiso 0.448(18) 1 calc R U P A 2
C11B C -0.1080(12) 0.1796(10) 0.3801(6) 0.045(3) Uani 0.448(18) 1 d . . P A 2
H11C H -0.1824 0.1717 0.4112 0.055 Uiso 0.448(18) 1 calc R U P A 2
H11D H -0.1544 0.2112 0.3458 0.055 Uiso 0.448(18) 1 calc R U P A 2
C12B C -0.0600(13) 0.0820(10) 0.3609(9) 0.069(5) Uani 0.448(18) 1 d . . P A 2
H12D H 0.0008 0.0876 0.3256 0.103 Uiso 0.448(18) 1 calc R U P A 2
H12E H -0.1444 0.0427 0.3517 0.103 Uiso 0.448(18) 1 calc R U P A 2
H12F H -0.0051 0.0519 0.3930 0.103 Uiso 0.448(18) 1 calc R U P A 2
C7 C 0.3242(5) 0.1502(2) 0.42650(17) 0.0479(8) Uani 1 1 d . . . . .
H7A H 0.4256 0.1622 0.4357 0.057 Uiso 1 1 calc R U . . .
H7B H 0.3108 0.0823 0.4171 0.057 Uiso 1 1 calc R U . . .
H7C H 0.2649 0.1672 0.4609 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5127(4) 0.1842(3) 0.3064(2) 0.0587(11) Uani 1 1 d . . . . .
H8A H 0.5743 0.2319 0.2872 0.070 Uiso 1 1 calc R U . . .
H8B H 0.5009 0.1291 0.2800 0.070 Uiso 1 1 calc R U . . .
H8C H 0.5573 0.1633 0.3436 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3279(5) 0.3186(3) 0.21675(16) 0.0556(10) Uani 1 1 d . . . . .
H9A H 0.2647 0.3700 0.2028 0.067 Uiso 1 1 calc R U . . .
H9B H 0.3204 0.2638 0.1898 0.067 Uiso 1 1 calc R U . . .
H9C H 0.4275 0.3414 0.2176 0.067 Uiso 1 1 calc R U . . .
C10 C 0.0196(4) 0.3622(3) 0.27937(16) 0.0436(8) Uani 1 1 d . . . . .
H10A H -0.0464 0.3834 0.3106 0.052 Uiso 1 1 calc R U . . .
H10B H -0.0319 0.3206 0.2516 0.052 Uiso 1 1 calc R U . . .
H10C H 0.0570 0.4180 0.2581 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1995(3) 0.6923(2) 0.40365(14) 0.0300(6) Uani 1 1 d . . . . .
C14 C 0.2383(3) 0.6781(2) 0.46619(14) 0.0303(6) Uani 1 1 d . . . . .
C15 C 0.1464(3) 0.6035(2) 0.49070(13) 0.0301(6) Uani 1 1 d . . . . .
C16 C 0.0469(3) 0.5735(2) 0.44379(14) 0.0281(6) Uani 1 1 d . . . . .
C17 C 0.0781(3) 0.6296(2) 0.39101(13) 0.0295(5) Uani 1 1 d . . . . .
C18 C 0.2666(4) 0.7661(2) 0.36152(16) 0.0390(7) Uani 1 1 d . . . . .
H18A H 0.2550 0.7434 0.3202 0.047 Uiso 1 1 calc R U . . .
H18B H 0.3710 0.7703 0.3698 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3483(4) 0.7348(3) 0.50159(19) 0.0489(9) Uani 1 1 d . . . . .
H19A H 0.2989 0.7839 0.5251 0.059 Uiso 1 1 calc R U . . .
H19B H 0.4162 0.7655 0.4743 0.059 Uiso 1 1 calc R U . . .
H19C H 0.4005 0.6916 0.5282 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1441(5) 0.5700(3) 0.55555(16) 0.0487(9) Uani 1 1 d . . . . .
H20A H 0.0915 0.6167 0.5797 0.058 Uiso 1 1 calc R U . . .
H20B H 0.2429 0.5644 0.5703 0.058 Uiso 1 1 calc R U . . .
H20C H 0.0963 0.5077 0.5581 0.058 Uiso 1 1 calc R U . . .
C21 C -0.0751(3) 0.5019(3) 0.45138(18) 0.0403(7) Uani 1 1 d . . . . .
H21A H -0.1143 0.4852 0.4124 0.048 Uiso 1 1 calc R U . . .
H21B H -0.1510 0.5302 0.4759 0.048 Uiso 1 1 calc R U . . .
H21C H -0.0384 0.4441 0.4708 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0092(4) 0.6275(3) 0.33360(17) 0.0466(8) Uani 1 1 d . . . . .
H22A H -0.0806 0.5760 0.3357 0.056 Uiso 1 1 calc R U . . .
H22B H 0.0552 0.6161 0.2999 0.056 Uiso 1 1 calc R U . . .
H22C H -0.0584 0.6889 0.3283 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2002(4) 0.8677(2) 0.36671(16) 0.0430(7) Uani 1 1 d . . . . .
H23A H 0.2114 0.8912 0.4079 0.052 Uiso 1 1 calc R U . . .
H23B H 0.0961 0.8646 0.3577 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2741(5) 0.9389(3) 0.32323(18) 0.0530(9) Uani 1 1 d . . . . .
H24A H 0.2691 0.9135 0.2827 0.064 Uiso 1 1 calc R U . . .
H24B H 0.3750 0.9473 0.3347 0.064 Uiso 1 1 calc R U . . .
H24C H 0.2246 1.0007 0.3249 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2959(3) 0.4061(2) 0.45452(12) 0.0279(5) Uani 1 1 d . . . . .
H25A H 0.3804 0.3964 0.4806 0.033 Uiso 1 1 calc R U . . .
H25B H 0.2059 0.3819 0.4727 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3350(4) 0.5061(2) 0.32767(12) 0.0297(6) Uani 1 1 d . . . . .
H26A H 0.4316 0.5272 0.3146 0.036 Uiso 1 1 calc R U . . .
H26B H 0.2599 0.5198 0.2977 0.036 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 C25 2.041(3) . ?
Rh1 C26 2.053(3) . ?
Rh1 C3 2.218(3) . ?
Rh1 C2 2.218(3) . ?
Rh1 C4 2.246(3) . ?
Rh1 C5 2.271(3) . ?
Rh1 C1 2.278(3) . ?
Rh1 S1 2.2977(7) . ?
Rh1 Rh2 2.6261(3) . ?
Rh2 C26 2.048(3) . ?
Rh2 C25 2.052(3) . ?
Rh2 C13 2.210(3) . ?
Rh2 C14 2.221(3) . ?
Rh2 C15 2.238(3) . ?
Rh2 C16 2.267(3) . ?
Rh2 C17 2.270(3) . ?
Rh2 S2 2.2860(7) . ?
S1 O2 1.454(3) . ?
S1 O1 1.458(3) . ?
S1 S2 2.3257(11) . ?
S2 O4 1.454(3) . ?
S2 O3 1.461(3) . ?
C1 C2 1.426(4) . ?
C1 C5 1.436(4) . ?
C1 C6B 1.496(4) . ?
C1 C6A 1.496(4) . ?
C2 C3 1.441(4) . ?
C2 C7 1.502(4) . ?
C3 C4 1.429(5) . ?
C3 C8 1.494(5) . ?
C4 C5 1.428(4) . ?
C4 C9 1.497(4) . ?
C5 C10 1.492(4) . ?
C6A C11A 1.540(9) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.538(13) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.515(10) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.468(19) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.428(4) . ?
C13 C14 1.437(4) . ?
C13 C18 1.503(4) . ?
C14 C15 1.428(4) . ?
C14 C19 1.489(4) . ?
C15 C16 1.436(4) . ?
C15 C20 1.503(4) . ?
C16 C17 1.424(4) . ?
C16 C21 1.491(4) . ?
C17 C22 1.496(4) . ?
C18 C23 1.522(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.524(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 100.03(11) . . ?
C25 Rh1 C3 132.70(12) . . ?
C26 Rh1 C3 126.94(11) . . ?
C25 Rh1 C2 98.30(11) . . ?
C26 Rh1 C2 158.30(11) . . ?
C3 Rh1 C2 37.92(11) . . ?
C25 Rh1 C4 156.01(11) . . ?
C26 Rh1 C4 96.36(11) . . ?
C3 Rh1 C4 37.35(12) . . ?
C2 Rh1 C4 62.77(11) . . ?
C25 Rh1 C5 122.64(11) . . ?
C26 Rh1 C5 97.92(11) . . ?
C3 Rh1 C5 61.91(11) . . ?
C2 Rh1 C5 62.10(11) . . ?
C4 Rh1 C5 36.86(11) . . ?
C25 Rh1 C1 94.30(11) . . ?
C26 Rh1 C1 129.46(11) . . ?
C3 Rh1 C1 61.97(10) . . ?
C2 Rh1 C1 36.96(10) . . ?
C4 Rh1 C1 61.72(11) . . ?
C5 Rh1 C1 36.80(10) . . ?
C25 Rh1 S1 83.89(9) . . ?
C26 Rh1 S1 84.77(9) . . ?
C3 Rh1 S1 94.12(8) . . ?
C2 Rh1 S1 108.74(8) . . ?
C4 Rh1 S1 115.12(9) . . ?
C5 Rh1 S1 151.94(8) . . ?
C1 Rh1 S1 145.20(7) . . ?
C25 Rh1 Rh2 50.26(8) . . ?
C26 Rh1 Rh2 50.09(8) . . ?
C3 Rh1 Rh2 177.03(9) . . ?
C2 Rh1 Rh2 144.72(8) . . ?
C4 Rh1 Rh2 140.22(9) . . ?
C5 Rh1 Rh2 117.22(8) . . ?
C1 Rh1 Rh2 119.28(7) . . ?
S1 Rh1 Rh2 85.93(2) . . ?
C26 Rh2 C25 99.85(11) . . ?
C26 Rh2 C13 101.16(12) . . ?
C25 Rh2 C13 156.25(11) . . ?
C26 Rh2 C14 135.95(12) . . ?
C25 Rh2 C14 123.90(11) . . ?
C13 Rh2 C14 37.86(11) . . ?
C26 Rh2 C15 157.44(12) . . ?
C25 Rh2 C15 93.63(11) . . ?
C13 Rh2 C15 63.00(11) . . ?
C14 Rh2 C15 37.35(11) . . ?
C26 Rh2 C16 122.39(12) . . ?
C25 Rh2 C16 96.88(11) . . ?
C13 Rh2 C16 62.29(10) . . ?
C14 Rh2 C16 61.96(10) . . ?
C15 Rh2 C16 37.17(11) . . ?
C26 Rh2 C17 95.80(12) . . ?
C25 Rh2 C17 129.38(12) . . ?
C13 Rh2 C17 37.14(10) . . ?
C14 Rh2 C17 61.82(11) . . ?
C15 Rh2 C17 61.77(10) . . ?
C16 Rh2 C17 36.59(11) . . ?
C26 Rh2 S2 84.63(9) . . ?
C25 Rh2 S2 84.82(9) . . ?
C13 Rh2 S2 108.03(8) . . ?
C14 Rh2 S2 93.74(8) . . ?
C15 Rh2 S2 114.74(8) . . ?
C16 Rh2 S2 151.84(8) . . ?
C17 Rh2 S2 144.72(8) . . ?
C26 Rh2 Rh1 50.27(8) . . ?
C25 Rh2 Rh1 49.91(7) . . ?
C13 Rh2 Rh1 147.56(8) . . ?
C14 Rh2 Rh1 173.78(8) . . ?
C15 Rh2 Rh1 137.41(8) . . ?
C16 Rh2 Rh1 116.02(7) . . ?
C17 Rh2 Rh1 120.58(8) . . ?
S2 Rh2 Rh1 86.55(2) . . ?
O2 S1 O1 114.52(17) . . ?
O2 S1 Rh1 115.19(12) . . ?
O1 S1 Rh1 114.23(12) . . ?
O2 S1 S2 108.21(13) . . ?
O1 S1 S2 108.48(12) . . ?
Rh1 S1 S2 93.81(3) . . ?
O4 S2 O3 114.80(17) . . ?
O4 S2 Rh2 115.14(12) . . ?
O3 S2 Rh2 113.97(10) . . ?
O4 S2 S1 109.08(13) . . ?
O3 S2 S1 107.67(13) . . ?
Rh2 S2 S1 93.70(3) . . ?
C2 C1 C5 108.1(3) . . ?
C2 C1 C6B 126.0(3) . . ?
C5 C1 C6B 125.5(3) . . ?
C2 C1 C6A 126.0(3) . . ?
C5 C1 C6A 125.5(3) . . ?
C2 C1 Rh1 69.24(15) . . ?
C5 C1 Rh1 71.37(15) . . ?
C6B C1 Rh1 130.7(2) . . ?
C6A C1 Rh1 130.7(2) . . ?
C1 C2 C3 107.7(3) . . ?
C1 C2 C7 126.4(3) . . ?
C3 C2 C7 125.8(3) . . ?
C1 C2 Rh1 73.80(15) . . ?
C3 C2 Rh1 71.04(17) . . ?
C7 C2 Rh1 123.2(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 C8 126.0(3) . . ?
C2 C3 C8 125.7(3) . . ?
C4 C3 Rh1 72.39(17) . . ?
C2 C3 Rh1 71.05(16) . . ?
C8 C3 Rh1 125.9(3) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 126.2(3) . . ?
C3 C4 C9 125.8(3) . . ?
C5 C4 Rh1 72.55(15) . . ?
C3 C4 Rh1 70.26(16) . . ?
C9 C4 Rh1 126.6(2) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 C10 125.9(3) . . ?
C1 C5 C10 125.8(3) . . ?
C4 C5 Rh1 70.59(16) . . ?
C1 C5 Rh1 71.83(15) . . ?
C10 C5 Rh1 126.8(2) . . ?
C1 C6A C11A 110.6(4) . . ?
C1 C6A H6A1 109.5 . . ?
C11A C6A H6A1 109.5 . . ?
C1 C6A H6A2 109.5 . . ?
C11A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C12A C11A C6A 113.9(8) . . ?
C12A C11A H11A 108.8 . . ?
C6A C11A H11A 108.8 . . ?
C12A C11A H11B 108.8 . . ?
C6A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 114.4(4) . . ?
C1 C6B H6B1 108.6 . . ?
C11B C6B H6B1 108.6 . . ?
C1 C6B H6B2 108.6 . . ?
C11B C6B H6B2 108.6 . . ?
H6B1 C6B H6B2 107.6 . . ?
C12B C11B C6B 116.9(11) . . ?
C12B C11B H11C 108.1 . . ?
C6B C11B H11C 108.1 . . ?
C12B C11B H11D 108.1 . . ?
C6B C11B H11D 108.1 . . ?
H11C C11B H11D 107.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.3(3) . . ?
C17 C13 C18 126.8(3) . . ?
C14 C13 C18 125.8(3) . . ?
C17 C13 Rh2 73.69(16) . . ?
C14 C13 Rh2 71.49(16) . . ?
C18 C13 Rh2 124.3(2) . . ?
C15 C14 C13 108.4(2) . . ?
C15 C14 C19 124.7(3) . . ?
C13 C14 C19 126.8(3) . . ?
C15 C14 Rh2 71.96(16) . . ?
C13 C14 Rh2 70.66(15) . . ?
C19 C14 Rh2 126.1(2) . . ?
C14 C15 C16 107.6(3) . . ?
C14 C15 C20 126.0(3) . . ?
C16 C15 C20 126.2(3) . . ?
C14 C15 Rh2 70.69(16) . . ?
C16 C15 Rh2 72.50(15) . . ?
C20 C15 Rh2 127.0(2) . . ?
C17 C16 C15 108.0(2) . . ?
C17 C16 C21 126.5(3) . . ?
C15 C16 C21 125.3(3) . . ?
C17 C16 Rh2 71.82(15) . . ?
C15 C16 Rh2 70.33(15) . . ?
C21 C16 Rh2 127.1(2) . . ?
C16 C17 C13 108.6(3) . . ?
C16 C17 C22 125.2(3) . . ?
C13 C17 C22 126.1(3) . . ?
C16 C17 Rh2 71.59(15) . . ?
C13 C17 Rh2 69.17(15) . . ?
C22 C17 Rh2 128.3(2) . . ?
C13 C18 C23 114.0(3) . . ?
C13 C18 H18A 108.7 . . ?
C23 C18 H18A 108.7 . . ?
C13 C18 H18B 108.7 . . ?
C23 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.2(3) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.82(10) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.64(10) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -2.3(3) . . . . ?
C6B C1 C2 C3 170.7(3) . . . . ?
C6A C1 C2 C3 170.7(3) . . . . ?
Rh1 C1 C2 C3 -63.4(2) . . . . ?
C5 C1 C2 C7 -179.3(3) . . . . ?
C6B C1 C2 C7 -6.3(5) . . . . ?
C6A C1 C2 C7 -6.3(5) . . . . ?
Rh1 C1 C2 C7 119.6(3) . . . . ?
C5 C1 C2 Rh1 61.12(19) . . . . ?
C6B C1 C2 Rh1 -125.9(3) . . . . ?
C6A C1 C2 Rh1 -125.9(3) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C7 C2 C3 C4 179.0(3) . . . . ?
Rh1 C2 C3 C4 -63.3(2) . . . . ?
C1 C2 C3 C8 -173.7(3) . . . . ?
C7 C2 C3 C8 3.4(5) . . . . ?
Rh1 C2 C3 C8 121.1(3) . . . . ?
C1 C2 C3 Rh1 65.22(19) . . . . ?
C7 C2 C3 Rh1 -117.7(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C8 C3 C4 C5 174.8(3) . . . . ?
Rh1 C3 C4 C5 -63.3(2) . . . . ?
C2 C3 C4 C9 -176.1(3) . . . . ?
C8 C3 C4 C9 -0.5(5) . . . . ?
Rh1 C3 C4 C9 121.5(3) . . . . ?
C2 C3 C4 Rh1 62.4(2) . . . . ?
C8 C3 C4 Rh1 -122.0(3) . . . . ?
C3 C4 C5 C1 -0.6(3) . . . . ?
C9 C4 C5 C1 174.7(3) . . . . ?
Rh1 C4 C5 C1 -62.36(19) . . . . ?
C3 C4 C5 C10 -176.3(3) . . . . ?
C9 C4 C5 C10 -1.0(5) . . . . ?
Rh1 C4 C5 C10 121.9(3) . . . . ?
C3 C4 C5 Rh1 61.8(2) . . . . ?
C9 C4 C5 Rh1 -123.0(3) . . . . ?
C2 C1 C5 C4 1.8(3) . . . . ?
C6B C1 C5 C4 -171.3(3) . . . . ?
C6A C1 C5 C4 -171.3(3) . . . . ?
Rh1 C1 C5 C4 61.56(19) . . . . ?
C2 C1 C5 C10 177.5(3) . . . . ?
C6B C1 C5 C10 4.5(5) . . . . ?
C6A C1 C5 C10 4.5(5) . . . . ?
Rh1 C1 C5 C10 -122.7(3) . . . . ?
C2 C1 C5 Rh1 -59.78(19) . . . . ?
C6B C1 C5 Rh1 127.2(3) . . . . ?
C6A C1 C5 Rh1 127.2(3) . . . . ?
C2 C1 C6A C11A -72.8(6) . . . . ?
C5 C1 C6A C11A 99.0(6) . . . . ?
Rh1 C1 C6A C11A -165.5(5) . . . . ?
C1 C6A C11A C12A -54.2(12) . . . . ?
C2 C1 C6B C11B -101.7(8) . . . . ?
C5 C1 C6B C11B 70.2(8) . . . . ?
Rh1 C1 C6B C11B 165.6(7) . . . . ?
C1 C6B C11B C12B 51.2(18) . . . . ?
C17 C13 C14 C15 3.1(3) . . . . ?
C18 C13 C14 C15 178.2(3) . . . . ?
Rh2 C13 C14 C15 -62.4(2) . . . . ?
C17 C13 C14 C19 -173.3(3) . . . . ?
C18 C13 C14 C19 1.7(5) . . . . ?
Rh2 C13 C14 C19 121.1(3) . . . . ?
C17 C13 C14 Rh2 65.53(19) . . . . ?
C18 C13 C14 Rh2 -119.4(3) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C19 C14 C15 C16 174.5(3) . . . . ?
Rh2 C14 C15 C16 -63.57(19) . . . . ?
C13 C14 C15 C20 -176.1(3) . . . . ?
C19 C14 C15 C20 0.4(5) . . . . ?
Rh2 C14 C15 C20 122.3(3) . . . . ?
C13 C14 C15 Rh2 61.60(19) . . . . ?
C19 C14 C15 Rh2 -121.9(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C20 C15 C16 C17 174.2(3) . . . . ?
Rh2 C15 C16 C17 -62.31(19) . . . . ?
C14 C15 C16 C21 -175.5(3) . . . . ?
C20 C15 C16 C21 -1.3(5) . . . . ?
Rh2 C15 C16 C21 122.1(3) . . . . ?
C14 C15 C16 Rh2 62.39(19) . . . . ?
C20 C15 C16 Rh2 -123.5(3) . . . . ?
C15 C16 C17 C13 1.9(3) . . . . ?
C21 C16 C17 C13 177.3(3) . . . . ?
Rh2 C16 C17 C13 -59.49(19) . . . . ?
C15 C16 C17 C22 -174.2(3) . . . . ?
C21 C16 C17 C22 1.2(5) . . . . ?
Rh2 C16 C17 C22 124.4(3) . . . . ?
C15 C16 C17 Rh2 61.36(18) . . . . ?
C21 C16 C17 Rh2 -123.2(3) . . . . ?
C14 C13 C17 C16 -3.1(3) . . . . ?
C18 C13 C17 C16 -178.0(3) . . . . ?
Rh2 C13 C17 C16 61.0(2) . . . . ?
C14 C13 C17 C22 173.0(3) . . . . ?
C18 C13 C17 C22 -2.0(5) . . . . ?
Rh2 C13 C17 C22 -122.9(3) . . . . ?
C14 C13 C17 Rh2 -64.06(19) . . . . ?
C18 C13 C17 Rh2 120.9(3) . . . . ?
C17 C13 C18 C23 91.0(4) . . . . ?
C14 C13 C18 C23 -83.1(4) . . . . ?
Rh2 C13 C18 C23 -174.1(2) . . . . ?
C13 C18 C23 C24 179.5(3) . . . . ?

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

#==============================================================================
# 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_sample11
_database_code_depnum_ccdc_archive 'CCDC 1953858'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0023(3)
_cell_length_b                   13.4423(4)
_cell_length_c                   22.2172(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2688.54(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11720
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      31.63
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.410
_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  0.423
_exptl_absorpt_correction_T_max  0.703

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            33966
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_theta_max         31.522
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8257
_reflns_number_gt                7520
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.888
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0415
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0614
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8257
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0041P)²+7.3817P] 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         1.04
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.046(16)

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

#==============================================================================
# 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 0.33161(4) 0.36658(2) 0.36530(2) 0.01024(7) Uani 1 1 d . . . . .
Rh2 Rh 0.28525(4) 0.54047(2) 0.41547(2) 0.01030(7) Uani 1 1 d . . . . .
S1 S 0.57760(13) 0.39220(8) 0.38704(5) 0.0142(2) Uani 1 1 d . . . . .
S2 S 0.53570(12) 0.54735(9) 0.43063(5) 0.0137(2) Uani 1 1 d . . . . .
O1 O 0.6368(4) 0.3254(3) 0.43298(16) 0.0203(7) Uani 1 1 d . . . . .
O2 O 0.6742(4) 0.4065(3) 0.33472(16) 0.0223(7) Uani 1 1 d . . . . .
O3 O 0.5796(4) 0.5412(3) 0.49386(15) 0.0182(6) Uani 1 1 d . . . . .
O4 O 0.6146(4) 0.6228(3) 0.39552(16) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.1421(5) 0.2539(3) 0.3634(2) 0.0131(8) Uani 1 1 d . . . . .
C2 C 0.2818(5) 0.2057(3) 0.37346(19) 0.0131(8) Uani 1 1 d . . . . .
C3 C 0.3734(5) 0.2215(4) 0.3208(2) 0.0127(8) Uani 1 1 d . . . . .
C4 C 0.2913(5) 0.2832(3) 0.27960(18) 0.0135(8) Uani 1 1 d . . . . .
C5 C 0.1504(5) 0.3018(3) 0.30573(18) 0.0115(8) Uani 1 1 d . . . . .
C6 C 0.0091(5) 0.2434(4) 0.4027(2) 0.0147(9) Uani 1 1 d . . . . .
H6A H -0.0630 0.2966 0.3931 0.018 Uiso 1 1 d . U . . .
H6B H 0.0391 0.2512 0.4453 0.018 Uiso 1 1 d . U . . .
C7 C 0.3266(6) 0.1457(3) 0.4277(2) 0.0173(9) Uani 1 1 d . . . . .
H7A H 0.3120 0.0748 0.4193 0.021 Uiso 1 1 d . U . . .
H7B H 0.2656 0.1651 0.4623 0.021 Uiso 1 1 d . U . . .
H7C H 0.4315 0.1580 0.4368 0.021 Uiso 1 1 d . U . . .
C8 C 0.5230(6) 0.1786(4) 0.3091(2) 0.0185(9) Uani 1 1 d . . . . .
H8A H 0.5816 0.2252 0.2850 0.022 Uiso 1 1 d . U . . .
H8B H 0.5125 0.1156 0.2872 0.022 Uiso 1 1 d . U . . .
H8C H 0.5737 0.1664 0.3475 0.022 Uiso 1 1 d . U . . .
C9 C 0.3418(6) 0.3126(4) 0.2179(2) 0.0204(9) Uani 1 1 d . . . . .
H9A H 0.2805 0.3679 0.2033 0.024 Uiso 1 1 d . U . . .
H9B H 0.3317 0.2558 0.1906 0.024 Uiso 1 1 d . U . . .
H9C H 0.4460 0.3335 0.2195 0.024 Uiso 1 1 d . U . . .
C10 C 0.0253(5) 0.3589(4) 0.2768(2) 0.0156(8) Uani 1 1 d . . . . .
H10A H -0.0471 0.3783 0.3076 0.019 Uiso 1 1 d . U . . .
H10B H -0.0236 0.3169 0.2466 0.019 Uiso 1 1 d . U . . .
H10C H 0.0649 0.4186 0.2572 0.019 Uiso 1 1 d . U . . .
C11 C -0.0656(5) 0.1411(4) 0.3941(2) 0.0183(9) Uani 1 1 d . . . . .
H11A H -0.0005 0.0893 0.4116 0.022 Uiso 1 1 d . U . . .
H11B H -0.1603 0.1404 0.4168 0.022 Uiso 1 1 d . U . . .
C12 C -0.0972(6) 0.1149(4) 0.3285(2) 0.0217(10) Uani 1 1 d . . . . .
H12A H -0.0032 0.1042 0.3072 0.026 Uiso 1 1 d . U . . .
H12B H -0.1517 0.1696 0.3094 0.026 Uiso 1 1 d . U . . .
H12C H -0.1571 0.0541 0.3268 0.026 Uiso 1 1 d . U . . .
C13 C 0.2001(5) 0.6936(3) 0.40446(19) 0.0133(8) Uani 1 1 d . . . . .
C14 C 0.2416(5) 0.6796(3) 0.4665(2) 0.0132(8) Uani 1 1 d . . . . .
C15 C 0.1505(5) 0.6020(3) 0.49101(19) 0.0127(8) Uani 1 1 d . . . . .
C16 C 0.0480(5) 0.5695(3) 0.4445(2) 0.0115(8) Uani 1 1 d . . . . .
C17 C 0.0778(5) 0.6276(4) 0.39182(19) 0.0133(8) Uani 1 1 d . . . . .
C18 C 0.2670(5) 0.7686(3) 0.3622(2) 0.0156(8) Uani 1 1 d . . . . .
H18A H 0.2570 0.7440 0.3204 0.019 Uiso 1 1 d . U . . .
H18B H 0.3744 0.7750 0.3711 0.019 Uiso 1 1 d . U . . .
C19 C 0.3527(6) 0.7379(4) 0.5012(2) 0.0207(10) Uani 1 1 d . . . . .
H19A H 0.3020 0.7908 0.5236 0.025 Uiso 1 1 d . U . . .
H19B H 0.4250 0.7674 0.4735 0.025 Uiso 1 1 d . U . . .
H19C H 0.4042 0.6939 0.5295 0.025 Uiso 1 1 d . U . . .
C20 C 0.1519(6) 0.5677(4) 0.5557(2) 0.0197(10) Uani 1 1 d . . . . .
H20A H 0.0921 0.6132 0.5802 0.024 Uiso 1 1 d . U . . .
H20B H 0.2543 0.5671 0.5706 0.024 Uiso 1 1 d . U . . .
H20C H 0.1102 0.5005 0.5582 0.024 Uiso 1 1 d . U . . .
C21 C -0.0713(5) 0.4949(3) 0.4521(2) 0.0152(8) Uani 1 1 d . . . . .
H21A H -0.1153 0.4798 0.4128 0.018 Uiso 1 1 d . U . . .
H21B H -0.1480 0.5215 0.4789 0.018 Uiso 1 1 d . U . . .
H21C H -0.0297 0.4340 0.4695 0.018 Uiso 1 1 d . U . . .
C22 C -0.0109(5) 0.6249(4) 0.3352(2) 0.0184(9) Uani 1 1 d . . . . .
H22A H -0.0869 0.6771 0.3364 0.022 Uiso 1 1 d . U . . .
H22B H -0.0591 0.5598 0.3313 0.022 Uiso 1 1 d . U . . .
H22C H 0.0546 0.6360 0.3007 0.022 Uiso 1 1 d . U . . .
C23 C 0.1942(5) 0.8714(3) 0.3669(2) 0.0163(8) Uani 1 1 d . . . . .
H23A H 0.0868 0.8657 0.3579 0.020 Uiso 1 1 d . U . . .
H23B H 0.2050 0.8970 0.4084 0.020 Uiso 1 1 d . U . . .
C24 C 0.2661(6) 0.9441(3) 0.3227(2) 0.0197(9) Uani 1 1 d . . . . .
H24A H 0.2594 0.9173 0.2818 0.024 Uiso 1 1 d . U . . .
H24B H 0.3709 0.9534 0.3335 0.024 Uiso 1 1 d . U . . .
H24C H 0.2146 1.0082 0.3246 0.024 Uiso 1 1 d . U . . .
C25 C 0.3023(5) 0.4025(3) 0.45362(18) 0.0126(8) Uani 1 1 d . . . . .
H25A H 0.3905 0.3924 0.4797 0.015 Uiso 1 1 d . U . . .
H25B H 0.2103 0.3767 0.4722 0.015 Uiso 1 1 d . U . . .
C26 C 0.3408(6) 0.5067(3) 0.32831(19) 0.0138(8) Uani 1 1 d . . . . .
H26A H 0.4408 0.5288 0.3154 0.017 Uiso 1 1 d . U . . .
H26B H 0.2635 0.5214 0.2979 0.017 Uiso 1 1 d . 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 C25 2.038(4) . ?
Rh1 C26 2.056(4) . ?
Rh1 C2 2.216(4) . ?
Rh1 C3 2.219(5) . ?
Rh1 C4 2.239(4) . ?
Rh1 C5 2.274(4) . ?
Rh1 C1 2.282(4) . ?
Rh1 S1 2.2926(12) . ?
Rh1 Rh2 2.6230(5) . ?
Rh2 C25 2.044(4) . ?
Rh2 C26 2.051(4) . ?
Rh2 C13 2.211(4) . ?
Rh2 C14 2.221(4) . ?
Rh2 C15 2.230(4) . ?
Rh2 C16 2.265(4) . ?
Rh2 C17 2.266(4) . ?
Rh2 S2 2.2815(11) . ?
S1 O1 1.460(4) . ?
S1 O2 1.465(4) . ?
S1 S2 2.3302(16) . ?
S2 O3 1.462(3) . ?
S2 O4 1.463(4) . ?
C1 C2 1.432(6) . ?
C1 C5 1.435(6) . ?
C1 C6 1.489(6) . ?
C2 C3 1.446(6) . ?
C2 C7 1.506(6) . ?
C3 C4 1.440(6) . ?
C3 C8 1.488(6) . ?
C4 C5 1.418(6) . ?
C4 C9 1.497(6) . ?
C5 C10 1.507(6) . ?
C6 C11 1.542(7) . ?
C6 H6A 0.9895 . ?
C6 H6B 0.9895 . ?
C7 H7A 0.9799 . ?
C7 H7B 0.9802 . ?
C7 H7C 0.9796 . ?
C8 H8A 0.9789 . ?
C8 H8B 0.9812 . ?
C8 H8C 0.9805 . ?
C9 H9A 0.9804 . ?
C9 H9B 0.9799 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9805 . ?
C10 H10B 0.9807 . ?
C10 H10C 0.9799 . ?
C11 C12 1.527(7) . ?
C11 H11A 0.9892 . ?
C11 H11B 0.9904 . ?
C12 H12A 0.9808 . ?
C12 H12B 0.9806 . ?
C12 H12C 0.9797 . ?
C13 C14 1.440(6) . ?
C13 C17 1.442(6) . ?
C13 C18 1.503(6) . ?
C14 C15 1.435(6) . ?
C14 C19 1.486(6) . ?
C15 C16 1.453(6) . ?
C15 C20 1.508(6) . ?
C16 C17 1.432(6) . ?
C16 C21 1.479(6) . ?
C17 C22 1.491(6) . ?
C18 C23 1.534(6) . ?
C18 H18A 0.9901 . ?
C18 H18B 0.9904 . ?
C19 H19A 0.9807 . ?
C19 H19B 0.9798 . ?
C19 H19C 0.9799 . ?
C20 H20A 0.9804 . ?
C20 H20B 0.9797 . ?
C20 H20C 0.9799 . ?
C21 H21A 0.9803 . ?
C21 H21B 0.9791 . ?
C21 H21C 0.9802 . ?
C22 H22A 0.9807 . ?
C22 H22B 0.9799 . ?
C22 H22C 0.9789 . ?
C23 C24 1.528(6) . ?
C23 H23A 0.9901 . ?
C23 H23B 0.9886 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9812 . ?
C24 H24C 0.9799 . ?
C25 H25A 0.9921 . ?
C25 H25B 0.9887 . ?
C26 H26A 0.9902 . ?
C26 H26B 0.9902 . ?

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
C25 Rh1 C26 99.95(17) . . ?
C25 Rh1 C2 97.27(16) . . ?
C26 Rh1 C2 159.15(16) . . ?
C25 Rh1 C3 131.23(17) . . ?
C26 Rh1 C3 128.34(16) . . ?
C2 Rh1 C3 38.07(15) . . ?
C25 Rh1 C4 156.43(17) . . ?
C26 Rh1 C4 97.18(16) . . ?
C2 Rh1 C4 63.15(15) . . ?
C3 Rh1 C4 37.70(16) . . ?
C25 Rh1 C5 123.95(17) . . ?
C26 Rh1 C5 98.46(17) . . ?
C2 Rh1 C5 61.88(16) . . ?
C3 Rh1 C5 61.70(16) . . ?
C4 Rh1 C5 36.60(16) . . ?
C25 Rh1 C1 94.52(17) . . ?
C26 Rh1 C1 129.10(18) . . ?
C2 Rh1 C1 37.10(16) . . ?
C3 Rh1 C1 62.28(15) . . ?
C4 Rh1 C1 62.01(16) . . ?
C5 Rh1 C1 36.73(15) . . ?
C25 Rh1 S1 83.48(14) . . ?
C26 Rh1 S1 84.70(14) . . ?
C2 Rh1 S1 108.96(13) . . ?
C3 Rh1 S1 93.55(12) . . ?
C4 Rh1 S1 114.25(13) . . ?
C5 Rh1 S1 150.82(12) . . ?
C1 Rh1 S1 145.68(12) . . ?
C25 Rh1 Rh2 50.13(12) . . ?
C26 Rh1 Rh2 50.22(12) . . ?
C2 Rh1 Rh2 143.39(11) . . ?
C3 Rh1 Rh2 178.53(12) . . ?
C4 Rh1 Rh2 141.41(12) . . ?
C5 Rh1 Rh2 118.32(11) . . ?
C1 Rh1 Rh2 118.72(11) . . ?
S1 Rh1 Rh2 86.00(3) . . ?
C25 Rh2 C26 99.91(17) . . ?
C25 Rh2 C13 156.43(16) . . ?
C26 Rh2 C13 100.75(17) . . ?
C25 Rh2 C14 124.42(17) . . ?
C26 Rh2 C14 135.34(17) . . ?
C13 Rh2 C14 37.92(16) . . ?
C25 Rh2 C15 93.73(16) . . ?
C26 Rh2 C15 157.75(17) . . ?
C13 Rh2 C15 63.21(15) . . ?
C14 Rh2 C15 37.60(15) . . ?
C25 Rh2 C16 96.26(17) . . ?
C26 Rh2 C16 122.50(19) . . ?
C13 Rh2 C16 62.87(16) . . ?
C14 Rh2 C16 62.81(15) . . ?
C15 Rh2 C16 37.70(16) . . ?
C25 Rh2 C17 128.81(18) . . ?
C26 Rh2 C17 95.55(17) . . ?
C13 Rh2 C17 37.55(16) . . ?
C14 Rh2 C17 62.46(16) . . ?
C15 Rh2 C17 62.26(16) . . ?
C16 Rh2 C17 36.86(16) . . ?
C25 Rh2 S2 84.33(14) . . ?
C26 Rh2 S2 84.67(14) . . ?
C13 Rh2 S2 108.75(12) . . ?
C14 Rh2 S2 93.74(11) . . ?
C15 Rh2 S2 114.29(12) . . ?
C16 Rh2 S2 151.98(12) . . ?
C17 Rh2 S2 145.87(13) . . ?
C25 Rh2 Rh1 49.91(11) . . ?
C26 Rh2 Rh1 50.40(12) . . ?
C13 Rh2 Rh1 146.95(11) . . ?
C14 Rh2 Rh1 174.27(12) . . ?
C15 Rh2 Rh1 137.46(11) . . ?
C16 Rh2 Rh1 115.12(11) . . ?
C17 Rh2 Rh1 119.54(11) . . ?
S2 Rh2 Rh1 86.65(3) . . ?
O1 S1 O2 114.8(2) . . ?
O1 S1 Rh1 114.04(15) . . ?
O2 S1 Rh1 115.23(16) . . ?
O1 S1 S2 108.59(15) . . ?
O2 S1 S2 107.95(16) . . ?
Rh1 S1 S2 93.76(5) . . ?
O3 S2 O4 114.9(2) . . ?
O3 S2 Rh2 113.99(14) . . ?
O4 S2 Rh2 115.41(16) . . ?
O3 S2 S1 107.75(16) . . ?
O4 S2 S1 108.68(16) . . ?
Rh2 S2 S1 93.57(5) . . ?
C2 C1 C5 107.3(4) . . ?
C2 C1 C6 124.8(4) . . ?
C5 C1 C6 127.5(4) . . ?
C2 C1 Rh1 68.9(2) . . ?
C5 C1 Rh1 71.3(2) . . ?
C6 C1 Rh1 130.8(3) . . ?
C1 C2 C3 108.0(4) . . ?
C1 C2 C7 127.1(4) . . ?
C3 C2 C7 124.9(4) . . ?
C1 C2 Rh1 74.0(2) . . ?
C3 C2 Rh1 71.1(3) . . ?
C7 C2 Rh1 122.3(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 C8 125.2(4) . . ?
C2 C3 C8 126.9(4) . . ?
C4 C3 Rh1 71.9(2) . . ?
C2 C3 Rh1 70.9(2) . . ?
C8 C3 Rh1 124.9(3) . . ?
C5 C4 C3 107.5(4) . . ?
C5 C4 C9 126.9(4) . . ?
C3 C4 C9 125.4(4) . . ?
C5 C4 Rh1 73.0(2) . . ?
C3 C4 Rh1 70.4(2) . . ?
C9 C4 Rh1 126.7(3) . . ?
C4 C5 C1 109.5(4) . . ?
C4 C5 C10 125.7(4) . . ?
C1 C5 C10 124.8(4) . . ?
C4 C5 Rh1 70.4(2) . . ?
C1 C5 Rh1 71.9(2) . . ?
C10 C5 Rh1 126.1(3) . . ?
C1 C6 C11 111.3(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 109.4 . . ?
C2 C7 H7B 109.6 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.6 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.4 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.4 . . ?
C4 C9 H9A 109.4 . . ?
C4 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.4 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.4 . . ?
C12 C11 C6 113.9(4) . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11A 108.7 . . ?
C12 C11 H11B 108.8 . . ?
C6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.4 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 107.7(4) . . ?
C14 C13 C18 125.5(4) . . ?
C17 C13 C18 126.7(4) . . ?
C14 C13 Rh2 71.4(3) . . ?
C17 C13 Rh2 73.3(2) . . ?
C18 C13 Rh2 123.7(3) . . ?
C15 C14 C13 108.1(4) . . ?
C15 C14 C19 124.8(4) . . ?
C13 C14 C19 127.0(4) . . ?
C15 C14 Rh2 71.5(2) . . ?
C13 C14 Rh2 70.6(2) . . ?
C19 C14 Rh2 126.2(3) . . ?
C14 C15 C16 108.1(4) . . ?
C14 C15 C20 125.4(4) . . ?
C16 C15 C20 126.2(4) . . ?
C14 C15 Rh2 70.9(2) . . ?
C16 C15 Rh2 72.5(2) . . ?
C20 C15 Rh2 126.8(3) . . ?
C17 C16 C15 107.4(4) . . ?
C17 C16 C21 126.8(4) . . ?
C15 C16 C21 125.7(4) . . ?
C17 C16 Rh2 71.6(2) . . ?
C15 C16 Rh2 69.8(2) . . ?
C21 C16 Rh2 126.9(3) . . ?
C16 C17 C13 108.6(4) . . ?
C16 C17 C22 125.2(4) . . ?
C13 C17 C22 126.0(4) . . ?
C16 C17 Rh2 71.5(2) . . ?
C13 C17 Rh2 69.1(2) . . ?
C22 C17 Rh2 128.7(3) . . ?
C13 C18 C23 113.0(4) . . ?
C13 C18 H18A 109.0 . . ?
C23 C18 H18A 109.0 . . ?
C13 C18 H18B 109.0 . . ?
C23 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.4 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.4 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.4 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.4 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.4 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.4 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 110.5(4) . . ?
C24 C23 H23A 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C24 C23 H23B 109.6 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.4 . . ?
H24B C24 H24C 109.4 . . ?
Rh1 C25 Rh2 79.96(15) . . ?
Rh1 C25 H25A 115.2 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.4 . . ?
H25A C25 H25B 112.2 . . ?
Rh2 C26 Rh1 79.38(16) . . ?
Rh2 C26 H26A 115.4 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.4 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.0(5) . . . . ?
C6 C1 C2 C3 170.8(4) . . . . ?
Rh1 C1 C2 C3 -63.4(3) . . . . ?
C5 C1 C2 C7 -179.9(4) . . . . ?
C6 C1 C2 C7 -7.1(7) . . . . ?
Rh1 C1 C2 C7 118.7(4) . . . . ?
C5 C1 C2 Rh1 61.4(3) . . . . ?
C6 C1 C2 Rh1 -125.8(4) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C7 C2 C3 C4 -179.5(4) . . . . ?
Rh1 C2 C3 C4 -62.8(3) . . . . ?
C1 C2 C3 C8 -174.9(4) . . . . ?
C7 C2 C3 C8 3.1(7) . . . . ?
Rh1 C2 C3 C8 119.8(5) . . . . ?
C1 C2 C3 Rh1 65.3(3) . . . . ?
C7 C2 C3 Rh1 -116.7(4) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C8 C3 C4 C5 175.5(4) . . . . ?
Rh1 C3 C4 C5 -64.1(3) . . . . ?
C2 C3 C4 C9 -176.2(4) . . . . ?
C8 C3 C4 C9 1.2(7) . . . . ?
Rh1 C3 C4 C9 121.6(4) . . . . ?
C2 C3 C4 Rh1 62.1(3) . . . . ?
C8 C3 C4 Rh1 -120.4(5) . . . . ?
C3 C4 C5 C1 0.8(5) . . . . ?
C9 C4 C5 C1 174.9(4) . . . . ?
Rh1 C4 C5 C1 -61.6(3) . . . . ?
C3 C4 C5 C10 -176.7(4) . . . . ?
C9 C4 C5 C10 -2.5(7) . . . . ?
Rh1 C4 C5 C10 120.9(4) . . . . ?
C3 C4 C5 Rh1 62.4(3) . . . . ?
C9 C4 C5 Rh1 -123.5(5) . . . . ?
C2 C1 C5 C4 0.8(5) . . . . ?
C6 C1 C5 C4 -171.8(4) . . . . ?
Rh1 C1 C5 C4 60.6(3) . . . . ?
C2 C1 C5 C10 178.2(4) . . . . ?
C6 C1 C5 C10 5.7(7) . . . . ?
Rh1 C1 C5 C10 -121.9(4) . . . . ?
C2 C1 C5 Rh1 -59.9(3) . . . . ?
C6 C1 C5 Rh1 127.6(4) . . . . ?
C2 C1 C6 C11 -74.2(5) . . . . ?
C5 C1 C6 C11 97.1(5) . . . . ?
Rh1 C1 C6 C11 -165.5(3) . . . . ?
C1 C6 C11 C12 -51.1(5) . . . . ?
C17 C13 C14 C15 2.7(5) . . . . ?
C18 C13 C14 C15 179.3(4) . . . . ?
Rh2 C13 C14 C15 -62.1(3) . . . . ?
C17 C13 C14 C19 -174.0(4) . . . . ?
C18 C13 C14 C19 2.6(7) . . . . ?
Rh2 C13 C14 C19 121.2(5) . . . . ?
C17 C13 C14 Rh2 64.8(3) . . . . ?
C18 C13 C14 Rh2 -118.6(4) . . . . ?
C13 C14 C15 C16 -1.8(5) . . . . ?
C19 C14 C15 C16 175.0(4) . . . . ?
Rh2 C14 C15 C16 -63.3(3) . . . . ?
C13 C14 C15 C20 -176.4(4) . . . . ?
C19 C14 C15 C20 0.4(7) . . . . ?
Rh2 C14 C15 C20 122.1(4) . . . . ?
C13 C14 C15 Rh2 61.5(3) . . . . ?
C19 C14 C15 Rh2 -121.7(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C20 C15 C16 C17 174.7(4) . . . . ?
Rh2 C15 C16 C17 -62.2(3) . . . . ?
C14 C15 C16 C21 -176.1(4) . . . . ?
C20 C15 C16 C21 -1.5(7) . . . . ?
Rh2 C15 C16 C21 121.6(4) . . . . ?
C14 C15 C16 Rh2 62.3(3) . . . . ?
C20 C15 C16 Rh2 -123.2(4) . . . . ?
C15 C16 C17 C13 1.6(5) . . . . ?
C21 C16 C17 C13 177.8(4) . . . . ?
Rh2 C16 C17 C13 -59.4(3) . . . . ?
C15 C16 C17 C22 -174.2(4) . . . . ?
C21 C16 C17 C22 2.0(7) . . . . ?
Rh2 C16 C17 C22 124.8(5) . . . . ?
C15 C16 C17 Rh2 61.0(3) . . . . ?
C21 C16 C17 Rh2 -122.8(4) . . . . ?
C14 C13 C17 C16 -2.7(5) . . . . ?
C18 C13 C17 C16 -179.2(4) . . . . ?
Rh2 C13 C17 C16 60.9(3) . . . . ?
C14 C13 C17 C22 173.0(4) . . . . ?
C18 C13 C17 C22 -3.5(7) . . . . ?
Rh2 C13 C17 C22 -123.3(4) . . . . ?
C14 C13 C17 Rh2 -63.6(3) . . . . ?
C18 C13 C17 Rh2 119.9(4) . . . . ?
C14 C13 C18 C23 -85.2(5) . . . . ?
C17 C13 C18 C23 90.7(5) . . . . ?
Rh2 C13 C18 C23 -175.5(3) . . . . ?
C13 C18 C23 C24 -179.7(4) . . . . ?

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

#==============================================================================
# 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_sample10
_database_code_depnum_ccdc_archive 'CCDC 1953857'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0125(2)
_cell_length_b                   13.4564(4)
_cell_length_c                   22.2004(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2692.37(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14152
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      31.55
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yeiiow-orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.408
_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  0.467
_exptl_absorpt_correction_T_max  0.703

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            34409
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_theta_max         31.535
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8152
_reflns_number_gt                7768
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     0.871
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0309
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0571
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8152
_refine_ls_number_parameters     321
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0156P)²+5.0109P] 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         1.77
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.044(13)

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.66689(3) 0.63304(2) 0.36508(2) 0.00969(6) Uani 1 1 d . . . . .
Rh2 Rh 0.71075(3) 0.45910(2) 0.41532(2) 0.01014(6) Uani 1 1 d . . . . .
S1 S 0.42038(11) 0.60936(8) 0.38595(5) 0.0213(2) Uani 1 1 d . . . . .
S2 S 0.46105(10) 0.45051(8) 0.43001(4) 0.01707(19) Uani 1 1 d . . . . .
O1 O 0.3621(3) 0.6762(2) 0.43203(15) 0.0236(7) Uani 1 1 d . . . . .
O2 O 0.3251(4) 0.5934(3) 0.33475(16) 0.0225(7) Uani 0.8652 1 d . . P . .
O3 O 0.4163(3) 0.4579(3) 0.49308(13) 0.0217(6) Uani 1 1 d . . . . .
O4 O 0.3839(3) 0.3755(3) 0.39574(15) 0.0308(8) Uani 1 1 d . . . . .
O6 O 0.3626(19) 0.5111(13) 0.3793(8) 0.007(3) Uiso 0.1348 1 d . . P . .
C1 C 0.8571(4) 0.7451(3) 0.36363(17) 0.0125(6) Uani 1 1 d . . . . .
C2 C 0.7173(4) 0.7937(3) 0.37365(16) 0.0135(6) Uani 1 1 d . . . . .
C3 C 0.6275(4) 0.7783(3) 0.32027(18) 0.0143(7) Uani 1 1 d . . . . .
C4 C 0.7100(4) 0.7164(3) 0.27929(16) 0.0141(7) Uani 1 1 d . . . . .
C5 C 0.8510(4) 0.6966(3) 0.30629(16) 0.0120(6) Uani 1 1 d . . . . .
C6 C 0.9903(4) 0.7563(3) 0.40342(18) 0.0153(7) Uani 1 1 d . . . . .
H6A H 1.0626 0.7031 0.3941 0.018 Uiso 1 1 calc R U . . .
H6B H 0.9598 0.7489 0.4460 0.018 Uiso 1 1 calc R U . . .
C7 C 0.6725(5) 0.8535(3) 0.42756(17) 0.0180(7) Uani 1 1 d . . . . .
H7A H 0.6892 0.9242 0.4195 0.022 Uiso 1 1 calc R U . . .
H7B H 0.7318 0.8330 0.4624 0.022 Uiso 1 1 calc R U . . .
H7C H 0.5671 0.8423 0.4361 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4784(5) 0.8216(3) 0.3084(2) 0.0226(9) Uani 1 1 d . . . . .
H8A H 0.4274 0.8334 0.3468 0.027 Uiso 1 1 calc R U . . .
H8B H 0.4201 0.7753 0.2839 0.027 Uiso 1 1 calc R U . . .
H8C H 0.4895 0.8846 0.2868 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6609(5) 0.6867(3) 0.21749(18) 0.0220(8) Uani 1 1 d . . . . .
H9A H 0.6695 0.7437 0.1902 0.026 Uiso 1 1 calc R U . . .
H9B H 0.5573 0.6645 0.2189 0.026 Uiso 1 1 calc R U . . .
H9C H 0.7236 0.6323 0.2028 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9754(4) 0.6405(3) 0.27739(18) 0.0174(7) Uani 1 1 d . . . . .
H10A H 1.0476 0.6209 0.3082 0.021 Uiso 1 1 calc R U . . .
H10B H 1.0241 0.6829 0.2474 0.021 Uiso 1 1 calc R U . . .
H10C H 0.9361 0.5810 0.2576 0.021 Uiso 1 1 calc R U . . .
C11 C 1.0647(4) 0.8584(3) 0.39463(18) 0.0191(8) Uani 1 1 d . . . . .
H11A H 0.9992 0.9104 0.4116 0.023 Uiso 1 1 calc R U . . .
H11B H 1.1588 0.8596 0.4176 0.023 Uiso 1 1 calc R U . . .
C12 C 1.0975(5) 0.8836(3) 0.32922(19) 0.0232(9) Uani 1 1 d . . . . .
H12A H 1.1567 0.9447 0.3273 0.028 Uiso 1 1 calc R U . . .
H12B H 1.0040 0.8935 0.3075 0.028 Uiso 1 1 calc R U . . .
H12C H 1.1530 0.8290 0.3107 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7968(4) 0.3062(3) 0.40476(17) 0.0131(6) Uani 1 1 d . . . . .
C14 C 0.7548(4) 0.3203(3) 0.46661(18) 0.0133(7) Uani 1 1 d . . . . .
C15 C 0.8448(4) 0.3981(3) 0.49149(17) 0.0140(7) Uani 1 1 d . . . . .
C16 C 0.9470(4) 0.4304(3) 0.44505(18) 0.0137(7) Uani 1 1 d . . . . .
C17 C 0.9182(4) 0.3724(3) 0.39215(16) 0.0133(6) Uani 1 1 d . . . . .
C18 C 0.7318(4) 0.2312(3) 0.36196(19) 0.0168(7) Uani 1 1 d . . . . .
H18A H 0.7430 0.2560 0.3202 0.020 Uiso 1 1 calc R U . . .
H18B H 0.6244 0.2244 0.3703 0.020 Uiso 1 1 calc R U . . .
C19 C 0.6434(5) 0.2614(3) 0.5015(2) 0.0214(8) Uani 1 1 d . . . . .
H19A H 0.6945 0.2098 0.5247 0.026 Uiso 1 1 calc R U . . .
H19B H 0.5731 0.2303 0.4736 0.026 Uiso 1 1 calc R U . . .
H19C H 0.5897 0.3055 0.5290 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8433(5) 0.4320(3) 0.55591(18) 0.0207(8) Uani 1 1 d . . . . .
H20A H 0.9038 0.3869 0.5803 0.025 Uiso 1 1 calc R U . . .
H20B H 0.7411 0.4319 0.5710 0.025 Uiso 1 1 calc R U . . .
H20C H 0.8840 0.4994 0.5585 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0662(4) 0.5055(3) 0.45315(19) 0.0175(7) Uani 1 1 d . . . . .
H21A H 1.1089 0.5224 0.4139 0.021 Uiso 1 1 calc R U . . .
H21B H 1.1438 0.4783 0.4793 0.021 Uiso 1 1 calc R U . . .
H21C H 1.0244 0.5655 0.4716 0.021 Uiso 1 1 calc R U . . .
C22 C 1.0080(4) 0.3754(3) 0.33561(18) 0.0184(7) Uani 1 1 d . . . . .
H22A H 0.9430 0.3645 0.3008 0.022 Uiso 1 1 calc R U . . .
H22B H 1.0839 0.3232 0.3369 0.022 Uiso 1 1 calc R U . . .
H22C H 1.0561 0.4404 0.3320 0.022 Uiso 1 1 calc R U . . .
C23 C 0.8049(4) 0.1287(3) 0.36674(18) 0.0166(6) Uani 1 1 d . . . . .
H23A H 0.9123 0.1346 0.3580 0.020 Uiso 1 1 calc R U . . .
H23B H 0.7938 0.1031 0.4083 0.020 Uiso 1 1 calc R U . . .
C24 C 0.7341(5) 0.0556(3) 0.32241(19) 0.0222(8) Uani 1 1 d . . . . .
H24A H 0.6293 0.0463 0.3327 0.027 Uiso 1 1 calc R U . . .
H24B H 0.7857 -0.0084 0.3247 0.027 Uiso 1 1 calc R U . . .
H24C H 0.7420 0.0821 0.2814 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6925(4) 0.5973(3) 0.45399(16) 0.0135(7) Uani 1 1 d . . . . .
H25A H 0.6036 0.6074 0.4795 0.016 Uiso 1 1 calc R U . . .
H25B H 0.7840 0.6228 0.4732 0.016 Uiso 1 1 calc R U . . .
C26 C 0.6574(4) 0.4935(3) 0.32773(16) 0.0128(6) Uani 1 1 d . . . . .
H26A H 0.7353 0.4786 0.2976 0.015 Uiso 1 1 calc R U . . .
H26B H 0.5578 0.4718 0.3144 0.015 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 2014/4 (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 C25 2.045(4) . ?
Rh1 C26 2.054(4) . ?
Rh1 C2 2.218(4) . ?
Rh1 C3 2.222(4) . ?
Rh1 C4 2.244(4) . ?
Rh1 C5 2.277(4) . ?
Rh1 C1 2.284(3) . ?
Rh1 S1 2.2917(10) . ?
Rh1 Rh2 2.6228(4) . ?
Rh2 C25 2.054(4) . ?
Rh2 C26 2.056(4) . ?
Rh2 C13 2.212(4) . ?
Rh2 C14 2.223(4) . ?
Rh2 C15 2.235(4) . ?
Rh2 C16 2.262(4) . ?
Rh2 C17 2.263(4) . ?
Rh2 S2 2.2769(9) . ?
S1 O6 1.429(17) . ?
S1 O2 1.441(4) . ?
S1 O1 1.460(3) . ?
S1 S2 2.3791(16) . ?
S2 O4 1.442(4) . ?
S2 O3 1.460(3) . ?
S2 O6 1.649(17) . ?
O2 O6 1.523(17) . ?
C1 C5 1.432(5) . ?
C1 C2 1.437(5) . ?
C1 C6 1.498(5) . ?
C2 C3 1.450(5) . ?
C2 C7 1.497(5) . ?
C3 C4 1.440(5) . ?
C3 C8 1.488(5) . ?
C4 C5 1.430(5) . ?
C4 C9 1.496(5) . ?
C5 C10 1.496(5) . ?
C6 C11 1.542(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.520(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.437(5) . ?
C13 C17 1.438(5) . ?
C13 C18 1.505(5) . ?
C14 C15 1.435(5) . ?
C14 C19 1.495(5) . ?
C15 C16 1.449(5) . ?
C15 C20 1.501(5) . ?
C16 C17 1.433(5) . ?
C16 C21 1.487(5) . ?
C17 C22 1.494(5) . ?
C18 C23 1.532(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Rh1 C26 100.31(14) . . ?
C25 Rh1 C2 97.10(14) . . ?
C26 Rh1 C2 159.11(14) . . ?
C25 Rh1 C3 131.10(14) . . ?
C26 Rh1 C3 128.09(14) . . ?
C2 Rh1 C3 38.12(13) . . ?
C25 Rh1 C4 156.54(14) . . ?
C26 Rh1 C4 96.98(14) . . ?
C2 Rh1 C4 63.25(13) . . ?
C3 Rh1 C4 37.63(14) . . ?
C25 Rh1 C5 124.01(14) . . ?
C26 Rh1 C5 98.17(14) . . ?
C2 Rh1 C5 62.21(13) . . ?
C3 Rh1 C5 61.93(13) . . ?
C4 Rh1 C5 36.85(13) . . ?
C25 Rh1 C1 94.84(14) . . ?
C26 Rh1 C1 128.98(15) . . ?
C2 Rh1 C1 37.20(13) . . ?
C3 Rh1 C1 62.13(13) . . ?
C4 Rh1 C1 61.83(14) . . ?
C5 Rh1 C1 36.59(13) . . ?
C25 Rh1 S1 83.19(11) . . ?
C26 Rh1 S1 85.08(12) . . ?
C2 Rh1 S1 108.48(10) . . ?
C3 Rh1 S1 93.33(10) . . ?
C4 Rh1 S1 114.15(10) . . ?
C5 Rh1 S1 150.96(10) . . ?
C1 Rh1 S1 145.33(9) . . ?
C25 Rh1 Rh2 50.38(10) . . ?
C26 Rh1 Rh2 50.37(10) . . ?
C2 Rh1 Rh2 143.39(9) . . ?
C3 Rh1 Rh2 178.44(10) . . ?
C4 Rh1 Rh2 141.34(10) . . ?
C5 Rh1 Rh2 117.97(9) . . ?
C1 Rh1 Rh2 118.83(9) . . ?
S1 Rh1 Rh2 86.33(3) . . ?
C25 Rh2 C26 99.94(14) . . ?
C25 Rh2 C13 156.12(14) . . ?
C26 Rh2 C13 101.03(14) . . ?
C25 Rh2 C14 124.09(14) . . ?
C26 Rh2 C14 135.69(14) . . ?
C13 Rh2 C14 37.82(13) . . ?
C25 Rh2 C15 93.41(14) . . ?
C26 Rh2 C15 157.65(14) . . ?
C13 Rh2 C15 63.17(13) . . ?
C14 Rh2 C15 37.55(13) . . ?
C25 Rh2 C16 96.21(14) . . ?
C26 Rh2 C16 122.30(15) . . ?
C13 Rh2 C16 62.72(13) . . ?
C14 Rh2 C16 62.53(13) . . ?
C15 Rh2 C16 37.58(14) . . ?
C25 Rh2 C17 128.88(15) . . ?
C26 Rh2 C17 95.40(14) . . ?
C13 Rh2 C17 37.48(14) . . ?
C14 Rh2 C17 62.34(13) . . ?
C15 Rh2 C17 62.35(13) . . ?
C16 Rh2 C17 36.94(13) . . ?
C25 Rh2 S2 84.66(11) . . ?
C26 Rh2 S2 85.17(12) . . ?
C13 Rh2 S2 108.34(10) . . ?
C14 Rh2 S2 93.48(9) . . ?
C15 Rh2 S2 114.05(10) . . ?
C16 Rh2 S2 151.61(10) . . ?
C17 Rh2 S2 145.38(11) . . ?
C25 Rh2 Rh1 50.06(10) . . ?
C26 Rh2 Rh1 50.31(10) . . ?
C13 Rh2 Rh1 146.94(10) . . ?
C14 Rh2 Rh1 173.97(10) . . ?
C15 Rh2 Rh1 136.98(10) . . ?
C16 Rh2 Rh1 114.74(10) . . ?
C17 Rh2 Rh1 119.20(10) . . ?
S2 Rh2 Rh1 87.55(3) . . ?
O6 S1 O2 64.1(7) . . ?
O6 S1 O1 120.8(7) . . ?
O2 S1 O1 115.5(2) . . ?
O6 S1 Rh1 117.4(7) . . ?
O2 S1 Rh1 116.04(16) . . ?
O1 S1 Rh1 113.87(13) . . ?
O6 S1 S2 42.9(7) . . ?
O2 S1 S2 106.38(16) . . ?
O1 S1 S2 108.73(14) . . ?
Rh1 S1 S2 93.37(4) . . ?
O4 S2 O3 114.86(19) . . ?
O4 S2 O6 74.1(6) . . ?
O3 S2 O6 118.2(6) . . ?
O4 S2 Rh2 115.87(14) . . ?
O3 S2 Rh2 113.99(13) . . ?
O6 S2 Rh2 114.1(6) . . ?
O4 S2 S1 109.72(17) . . ?
O3 S2 S1 106.88(14) . . ?
O6 S2 S1 36.1(6) . . ?
Rh2 S2 S1 92.74(4) . . ?
S1 O2 O6 57.6(7) . . ?
S1 O6 O2 58.3(7) . . ?
S1 O6 S2 101.0(10) . . ?
O2 O6 S2 157.3(12) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 127.0(3) . . ?
C2 C1 C6 124.4(3) . . ?
C5 C1 Rh1 71.5(2) . . ?
C2 C1 Rh1 68.9(2) . . ?
C6 C1 Rh1 131.3(3) . . ?
C1 C2 C3 107.3(3) . . ?
C1 C2 C7 127.2(3) . . ?
C3 C2 C7 125.4(3) . . ?
C1 C2 Rh1 73.9(2) . . ?
C3 C2 Rh1 71.1(2) . . ?
C7 C2 Rh1 122.5(2) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 C8 125.5(4) . . ?
C2 C3 C8 126.3(4) . . ?
C4 C3 Rh1 72.0(2) . . ?
C2 C3 Rh1 70.8(2) . . ?
C8 C3 Rh1 124.6(3) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 C9 126.7(4) . . ?
C3 C4 C9 125.5(4) . . ?
C5 C4 Rh1 72.8(2) . . ?
C3 C4 Rh1 70.3(2) . . ?
C9 C4 Rh1 126.4(3) . . ?
C4 C5 C1 108.8(3) . . ?
C4 C5 C10 125.5(3) . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 Rh1 70.3(2) . . ?
C1 C5 Rh1 71.9(2) . . ?
C10 C5 Rh1 127.0(3) . . ?
C1 C6 C11 111.3(3) . . ?
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 113.8(3) . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 107.7(3) . . ?
C14 C13 C18 126.1(3) . . ?
C17 C13 C18 126.1(3) . . ?
C14 C13 Rh2 71.5(2) . . ?
C17 C13 Rh2 73.2(2) . . ?
C18 C13 Rh2 123.7(2) . . ?
C15 C14 C13 108.4(3) . . ?
C15 C14 C19 124.6(4) . . ?
C13 C14 C19 127.0(4) . . ?
C15 C14 Rh2 71.7(2) . . ?
C13 C14 Rh2 70.7(2) . . ?
C19 C14 Rh2 126.2(3) . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 C20 125.7(4) . . ?
C16 C15 C20 126.3(4) . . ?
C14 C15 Rh2 70.8(2) . . ?
C16 C15 Rh2 72.2(2) . . ?
C20 C15 Rh2 127.2(3) . . ?
C17 C16 C15 107.8(3) . . ?
C17 C16 C21 126.9(4) . . ?
C15 C16 C21 125.2(4) . . ?
C17 C16 Rh2 71.6(2) . . ?
C15 C16 Rh2 70.2(2) . . ?
C21 C16 Rh2 126.8(3) . . ?
C16 C17 C13 108.4(3) . . ?
C16 C17 C22 125.1(3) . . ?
C13 C17 C22 126.3(3) . . ?
C16 C17 Rh2 71.5(2) . . ?
C13 C17 Rh2 69.3(2) . . ?
C22 C17 Rh2 128.7(3) . . ?
C13 C18 C23 113.1(3) . . ?
C13 C18 H18A 109.0 . . ?
C23 C18 H18A 109.0 . . ?
C13 C18 H18B 109.0 . . ?
C23 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C24 C23 C18 110.8(3) . . ?
C24 C23 H23A 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.56(13) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.4 . . ?
Rh1 C26 Rh2 79.31(13) . . ?
Rh1 C26 H26A 115.4 . . ?
Rh2 C26 H26A 115.4 . . ?
Rh1 C26 H26B 115.4 . . ?
Rh2 C26 H26B 115.4 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 O2 O6 -113.5(8) . . . . ?
Rh1 S1 O2 O6 109.4(8) . . . . ?
S2 S1 O2 O6 7.2(8) . . . . ?
O1 S1 O6 O2 105.5(5) . . . . ?
Rh1 S1 O6 O2 -107.3(5) . . . . ?
S2 S1 O6 O2 -169.8(11) . . . . ?
O2 S1 O6 S2 169.8(11) . . . . ?
O1 S1 O6 S2 -84.7(9) . . . . ?
Rh1 S1 O6 S2 62.5(10) . . . . ?
S1 O2 O6 S2 -27(3) . . . . ?
O4 S2 O6 S1 -170.0(10) . . . . ?
O3 S2 O6 S1 79.9(9) . . . . ?
Rh2 S2 O6 S1 -58.4(10) . . . . ?
O4 S2 O6 O2 -147(3) . . . . ?
O3 S2 O6 O2 103(3) . . . . ?
Rh2 S2 O6 O2 -35(3) . . . . ?
S1 S2 O6 O2 23(2) . . . . ?
C5 C1 C2 C3 -2.7(4) . . . . ?
C6 C1 C2 C3 170.0(3) . . . . ?
Rh1 C1 C2 C3 -63.7(3) . . . . ?
C5 C1 C2 C7 179.8(3) . . . . ?
C6 C1 C2 C7 -7.5(6) . . . . ?
Rh1 C1 C2 C7 118.8(4) . . . . ?
C5 C1 C2 Rh1 61.0(2) . . . . ?
C6 C1 C2 Rh1 -126.4(3) . . . . ?
C1 C2 C3 C4 2.8(4) . . . . ?
C7 C2 C3 C4 -179.7(3) . . . . ?
Rh1 C2 C3 C4 -62.8(3) . . . . ?
C1 C2 C3 C8 -175.1(4) . . . . ?
C7 C2 C3 C8 2.4(6) . . . . ?
Rh1 C2 C3 C8 119.3(4) . . . . ?
C1 C2 C3 Rh1 65.5(2) . . . . ?
C7 C2 C3 Rh1 -116.9(4) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C8 C3 C4 C5 176.1(4) . . . . ?
Rh1 C3 C4 C5 -63.8(3) . . . . ?
C2 C3 C4 C9 -176.8(4) . . . . ?
C8 C3 C4 C9 1.1(6) . . . . ?
Rh1 C3 C4 C9 121.3(4) . . . . ?
C2 C3 C4 Rh1 62.0(3) . . . . ?
C8 C3 C4 Rh1 -120.1(4) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
C9 C4 C5 C1 175.0(4) . . . . ?
Rh1 C4 C5 C1 -62.0(3) . . . . ?
C3 C4 C5 C10 -175.8(4) . . . . ?
C9 C4 C5 C10 -0.9(6) . . . . ?
Rh1 C4 C5 C10 122.1(4) . . . . ?
C3 C4 C5 Rh1 62.2(3) . . . . ?
C9 C4 C5 Rh1 -123.0(4) . . . . ?
C2 C1 C5 C4 1.6(4) . . . . ?
C6 C1 C5 C4 -170.8(3) . . . . ?
Rh1 C1 C5 C4 61.0(3) . . . . ?
C2 C1 C5 C10 177.5(3) . . . . ?
C6 C1 C5 C10 5.1(6) . . . . ?
Rh1 C1 C5 C10 -123.1(4) . . . . ?
C2 C1 C5 Rh1 -59.4(2) . . . . ?
C6 C1 C5 Rh1 128.2(4) . . . . ?
C5 C1 C6 C11 97.1(4) . . . . ?
C2 C1 C6 C11 -74.1(4) . . . . ?
Rh1 C1 C6 C11 -165.3(3) . . . . ?
C1 C6 C11 C12 -51.3(5) . . . . ?
C17 C13 C14 C15 2.6(4) . . . . ?
C18 C13 C14 C15 179.2(3) . . . . ?
Rh2 C13 C14 C15 -62.1(3) . . . . ?
C17 C13 C14 C19 -174.0(4) . . . . ?
C18 C13 C14 C19 2.6(6) . . . . ?
Rh2 C13 C14 C19 121.3(4) . . . . ?
C17 C13 C14 Rh2 64.7(2) . . . . ?
C18 C13 C14 Rh2 -118.7(4) . . . . ?
C13 C14 C15 C16 -1.8(4) . . . . ?
C19 C14 C15 C16 174.9(3) . . . . ?
Rh2 C14 C15 C16 -63.2(2) . . . . ?
C13 C14 C15 C20 -176.0(3) . . . . ?
C19 C14 C15 C20 0.7(6) . . . . ?
Rh2 C14 C15 C20 122.5(4) . . . . ?
C13 C14 C15 Rh2 61.5(3) . . . . ?
C19 C14 C15 Rh2 -121.8(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C20 C15 C16 C17 174.4(4) . . . . ?
Rh2 C15 C16 C17 -62.1(3) . . . . ?
C14 C15 C16 C21 -176.0(3) . . . . ?
C20 C15 C16 C21 -1.8(6) . . . . ?
Rh2 C15 C16 C21 121.7(4) . . . . ?
C14 C15 C16 Rh2 62.3(3) . . . . ?
C20 C15 C16 Rh2 -123.5(4) . . . . ?
C15 C16 C17 C13 1.4(4) . . . . ?
C21 C16 C17 C13 177.6(4) . . . . ?
Rh2 C16 C17 C13 -59.8(2) . . . . ?
C15 C16 C17 C22 -174.1(4) . . . . ?
C21 C16 C17 C22 2.1(6) . . . . ?
Rh2 C16 C17 C22 124.8(4) . . . . ?
C15 C16 C17 Rh2 61.2(2) . . . . ?
C21 C16 C17 Rh2 -122.6(4) . . . . ?
C14 C13 C17 C16 -2.5(4) . . . . ?
C18 C13 C17 C16 -179.1(3) . . . . ?
Rh2 C13 C17 C16 61.1(3) . . . . ?
C14 C13 C17 C22 172.9(4) . . . . ?
C18 C13 C17 C22 -3.7(6) . . . . ?
Rh2 C13 C17 C22 -123.5(4) . . . . ?
C14 C13 C17 Rh2 -63.6(2) . . . . ?
C18 C13 C17 Rh2 119.8(4) . . . . ?
C14 C13 C18 C23 -85.0(5) . . . . ?
C17 C13 C18 C23 91.0(5) . . . . ?
Rh2 C13 C18 C23 -175.8(3) . . . . ?
C13 C18 C23 C24 179.8(3) . . . . ?

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

#==============================================================================
# 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_sample13
_database_code_depnum_ccdc_archive 'CCDC 1953860'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1411(2)
_cell_length_b                   13.7205(4)
_cell_length_c                   22.0086(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2760.33(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13809
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      31.66
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.374
_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  0.563
_exptl_absorpt_correction_T_max  0.681

#==============================================================================
# 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            35137
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_theta_max         31.329
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8254
_reflns_number_gt                7774
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.877
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0366
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0733
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8252
_refine_ls_number_parameters     345
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+4.5828P] 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         -0.86
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(16)

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.32950(4) 0.36986(3) 0.36549(2) 0.02618(8) Uani 1 1 d . . . . .
Rh2 Rh 0.28863(4) 0.54186(3) 0.41492(2) 0.02698(8) Uani 1 1 d . . . . .
S1 S 0.57406(16) 0.38868(17) 0.38474(9) 0.0601(5) Uani 1 1 d . . . . .
S2 S 0.53456(14) 0.55381(14) 0.42929(8) 0.0488(4) Uani 1 1 d . . . . .
O1 O 0.6290(6) 0.3253(5) 0.4315(3) 0.0731(17) Uani 0.966 1 d . . P . .
O2 O 0.6647(7) 0.4045(6) 0.3356(3) 0.074(2) Uani 0.8135 1 d . . P . .
O3 O 0.5805(5) 0.5459(5) 0.4910(3) 0.0674(15) Uani 0.9559 1 d . . P . .
O4 O 0.6061(5) 0.6275(5) 0.3951(3) 0.0759(17) Uani 1 1 d . . . . .
O5 O 0.616(5) 0.456(4) 0.445(2) 0.033(9) Uiso 0.0781 1 d . . P . .
O6 O 0.6335(19) 0.4874(13) 0.3795(8) 0.027(4) Uiso 0.1865 1 d . . P . .
C1 C 0.1417(5) 0.2595(3) 0.3653(2) 0.0304(9) Uani 1 1 d . . . . .
C2 C 0.2787(6) 0.2114(4) 0.3729(2) 0.0354(10) Uani 1 1 d . . . . .
C3 C 0.3630(6) 0.2281(4) 0.3182(3) 0.0410(13) Uani 1 1 d . . . . .
C4 C 0.2806(7) 0.2890(4) 0.2791(2) 0.0390(12) Uani 1 1 d . . . . .
C5 C 0.1436(6) 0.3094(4) 0.3081(2) 0.0323(10) Uani 1 1 d . . . . .
C6A C 0.0112(6) 0.2482(4) 0.4058(3) 0.0396(12) Uani 0.61(2) 1 d . . P A 1
H6A1 H -0.0586 0.2996 0.3970 0.047 Uiso 0.61(2) 1 calc R U P A 1
H6A2 H 0.0415 0.2549 0.4479 0.047 Uiso 0.61(2) 1 calc R U P A 1
C11A C -0.063(2) 0.1491(13) 0.3971(7) 0.050(4) Uani 0.61(2) 1 d . . P A 1
H11A H 0.0016 0.0986 0.4125 0.060 Uiso 0.61(2) 1 calc R U P A 1
H11B H -0.1519 0.1475 0.4210 0.060 Uiso 0.61(2) 1 calc R U P A 1
C12A C -0.1003(15) 0.1267(12) 0.3311(6) 0.057(4) Uani 0.61(2) 1 d . . P A 1
H12A H -0.1598 0.1781 0.3149 0.086 Uiso 0.61(2) 1 calc R U P A 1
H12B H -0.1530 0.0662 0.3290 0.086 Uiso 0.61(2) 1 calc R U P A 1
H12C H -0.0118 0.1215 0.3078 0.086 Uiso 0.61(2) 1 calc R U P A 1
C6B C 0.0112(6) 0.2482(4) 0.4058(3) 0.0396(12) Uani 0.39(2) 1 d . . P A 2
H6B1 H -0.0321 0.3118 0.4125 0.047 Uiso 0.39(2) 1 calc R U P A 2
H6B2 H 0.0433 0.2234 0.4449 0.047 Uiso 0.39(2) 1 calc R U P A 2
C11B C -0.105(2) 0.180(2) 0.3804(13) 0.052(6) Uani 0.39(2) 1 d . . P A 2
H11C H -0.1822 0.1731 0.4103 0.063 Uiso 0.39(2) 1 calc R U P A 2
H11D H -0.1476 0.2101 0.3446 0.063 Uiso 0.39(2) 1 calc R U P A 2
C12B C -0.051(2) 0.0827(15) 0.3640(14) 0.067(8) Uani 0.39(2) 1 d . . P A 2
H12D H 0.0211 0.0884 0.3323 0.101 Uiso 0.39(2) 1 calc R U P A 2
H12E H -0.1307 0.0433 0.3499 0.101 Uiso 0.39(2) 1 calc R U P A 2
H12F H -0.0071 0.0526 0.3990 0.101 Uiso 0.39(2) 1 calc R U P A 2
C7 C 0.3246(9) 0.1505(5) 0.4258(3) 0.0556(16) Uani 1 1 d . . . . .
H7A H 0.3061 0.0831 0.4170 0.067 Uiso 1 1 calc R U . . .
H7B H 0.2701 0.1696 0.4611 0.067 Uiso 1 1 calc R U . . .
H7C H 0.4272 0.1597 0.4332 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5081(8) 0.1838(6) 0.3041(4) 0.069(2) Uani 1 1 d . . . . .
H8A H 0.5683 0.2308 0.2836 0.083 Uiso 1 1 calc R U . . .
H8B H 0.4945 0.1280 0.2783 0.083 Uiso 1 1 calc R U . . .
H8C H 0.5548 0.1640 0.3411 0.083 Uiso 1 1 calc R U . . .
C9 C 0.3229(10) 0.3190(6) 0.2162(3) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.3075 0.2655 0.1888 0.080 Uiso 1 1 calc R U . . .
H9B H 0.4243 0.3372 0.2156 0.080 Uiso 1 1 calc R U . . .
H9C H 0.2642 0.3734 0.2037 0.080 Uiso 1 1 calc R U . . .
C10 C 0.0194(7) 0.3637(5) 0.2809(3) 0.0484(14) Uani 1 1 d . . . . .
H10A H -0.0330 0.3217 0.2536 0.058 Uiso 1 1 calc R U . . .
H10B H 0.0560 0.4190 0.2589 0.058 Uiso 1 1 calc R U . . .
H10C H -0.0451 0.3854 0.3125 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2048(6) 0.6926(3) 0.4041(2) 0.0348(10) Uani 1 1 d . . . . .
C14 C 0.2461(5) 0.6779(4) 0.4666(2) 0.0330(11) Uani 1 1 d . . . . .
C15 C 0.1549(6) 0.6033(4) 0.4913(2) 0.0354(11) Uani 1 1 d . . . . .
C16 C 0.0555(6) 0.5729(4) 0.4445(3) 0.0331(11) Uani 1 1 d . . . . .
C17 C 0.0852(5) 0.6295(4) 0.3917(2) 0.0342(10) Uani 1 1 d . . . . .
C18 C 0.2717(7) 0.7664(4) 0.3615(3) 0.0466(13) Uani 1 1 d . . . . .
H18A H 0.2612 0.7434 0.3201 0.056 Uiso 1 1 calc R U . . .
H18B H 0.3754 0.7718 0.3701 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3542(8) 0.7358(5) 0.5018(4) 0.0564(18) Uani 1 1 d . . . . .
H19A H 0.4011 0.6946 0.5312 0.068 Uiso 1 1 calc R U . . .
H19B H 0.3051 0.7882 0.5223 0.068 Uiso 1 1 calc R U . . .
H19C H 0.4264 0.7621 0.4747 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1540(10) 0.5700(6) 0.5563(3) 0.0604(19) Uani 1 1 d . . . . .
H20A H 0.1000 0.6157 0.5806 0.072 Uiso 1 1 calc R U . . .
H20B H 0.2527 0.5660 0.5710 0.072 Uiso 1 1 calc R U . . .
H20C H 0.1088 0.5070 0.5589 0.072 Uiso 1 1 calc R U . . .
C21 C -0.0645(6) 0.5016(5) 0.4527(3) 0.0480(15) Uani 1 1 d . . . . .
H21A H -0.1410 0.5305 0.4765 0.058 Uiso 1 1 calc R U . . .
H21B H -0.0277 0.4449 0.4732 0.058 Uiso 1 1 calc R U . . .
H21C H -0.1026 0.4832 0.4137 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0030(7) 0.6270(5) 0.3349(3) 0.0522(15) Uani 1 1 d . . . . .
H22A H -0.0555 0.5665 0.3327 0.063 Uiso 1 1 calc R U . . .
H22B H 0.0608 0.6326 0.3004 0.063 Uiso 1 1 calc R U . . .
H22C H -0.0712 0.6802 0.3349 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2023(8) 0.8666(4) 0.3667(3) 0.0496(13) Uani 1 1 d . . . . .
H23A H 0.2133 0.8905 0.4079 0.060 Uiso 1 1 calc R U . . .
H23B H 0.0985 0.8619 0.3579 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2732(10) 0.9381(5) 0.3225(3) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.2668 0.9127 0.2820 0.076 Uiso 1 1 calc R U . . .
H24B H 0.3741 0.9470 0.3333 0.076 Uiso 1 1 calc R U . . .
H24C H 0.2233 0.9996 0.3246 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3053(6) 0.4071(4) 0.4548(2) 0.0337(11) Uani 1 1 d . . . . .
H25A H 0.3912 0.3974 0.4799 0.040 Uiso 1 1 calc R U . . .
H25B H 0.2168 0.3834 0.4740 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3399(7) 0.5057(4) 0.3269(2) 0.0355(11) Uani 1 1 d . . . . .
H26A H 0.2646 0.5198 0.2971 0.043 Uiso 1 1 calc R U . . .
H26B H 0.4363 0.5259 0.3133 0.043 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 C25 2.042(5) . ?
Rh1 C26 2.051(5) . ?
Rh1 C3 2.227(6) . ?
Rh1 C2 2.230(5) . ?
Rh1 C4 2.247(5) . ?
Rh1 C5 2.274(5) . ?
Rh1 C1 2.289(5) . ?
Rh1 S1 2.2900(15) . ?
Rh1 Rh2 2.6252(5) . ?
Rh2 C25 2.052(5) . ?
Rh2 C26 2.054(5) . ?
Rh2 C13 2.218(5) . ?
Rh2 C14 2.221(5) . ?
Rh2 C15 2.243(5) . ?
Rh2 C16 2.269(5) . ?
Rh2 C17 2.272(5) . ?
Rh2 S2 2.2761(14) . ?
S1 O2 1.379(7) . ?
S1 O1 1.438(6) . ?
S1 O6 1.463(18) . ?
S1 O5 1.65(5) . ?
S1 S2 2.495(3) . ?
S2 O4 1.420(6) . ?
S2 O3 1.426(6) . ?
S2 O5 1.57(5) . ?
S2 O6 1.687(17) . ?
O1 O5 1.81(5) . ?
O2 O6 1.519(18) . ?
O3 O5 1.64(5) . ?
O5 O6 1.50(5) . ?
C1 C2 1.425(7) . ?
C1 C5 1.434(7) . ?
C1 C6B 1.497(7) . ?
C1 C6A 1.497(7) . ?
C2 C3 1.447(8) . ?
C2 C7 1.493(8) . ?
C3 C4 1.418(9) . ?
C3 C8 1.492(8) . ?
C4 C5 1.433(8) . ?
C4 C9 1.495(8) . ?
C5 C10 1.484(8) . ?
C6A C11A 1.531(16) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.52(2) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.52(2) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.47(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.421(7) . ?
C13 C14 1.440(7) . ?
C13 C18 1.509(7) . ?
C14 C15 1.427(7) . ?
C14 C19 1.486(8) . ?
C15 C16 1.436(7) . ?
C15 C20 1.503(8) . ?
C16 C17 1.422(8) . ?
C16 C21 1.481(8) . ?
C17 C22 1.489(7) . ?
C18 C23 1.518(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.525(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 100.2(2) . . ?
C25 Rh1 C3 133.1(2) . . ?
C26 Rh1 C3 126.4(2) . . ?
C25 Rh1 C2 98.7(2) . . ?
C26 Rh1 C2 157.9(2) . . ?
C3 Rh1 C2 37.9(2) . . ?
C25 Rh1 C4 156.4(2) . . ?
C26 Rh1 C4 96.1(2) . . ?
C3 Rh1 C4 37.0(2) . . ?
C2 Rh1 C4 62.5(2) . . ?
C25 Rh1 C5 123.0(2) . . ?
C26 Rh1 C5 97.8(2) . . ?
C3 Rh1 C5 61.6(2) . . ?
C2 Rh1 C5 61.91(19) . . ?
C4 Rh1 C5 37.0(2) . . ?
C25 Rh1 C1 94.9(2) . . ?
C26 Rh1 C1 129.5(2) . . ?
C3 Rh1 C1 61.62(19) . . ?
C2 Rh1 C1 36.74(18) . . ?
C4 Rh1 C1 61.50(19) . . ?
C5 Rh1 C1 36.63(18) . . ?
C25 Rh1 S1 84.24(17) . . ?
C26 Rh1 S1 85.93(18) . . ?
C3 Rh1 S1 92.89(17) . . ?
C2 Rh1 S1 107.44(15) . . ?
C4 Rh1 S1 113.99(17) . . ?
C5 Rh1 S1 150.86(15) . . ?
C1 Rh1 S1 143.79(14) . . ?
C25 Rh1 Rh2 50.29(14) . . ?
C26 Rh1 Rh2 50.31(14) . . ?
C3 Rh1 Rh2 176.64(17) . . ?
C2 Rh1 Rh2 144.77(14) . . ?
C4 Rh1 Rh2 140.02(16) . . ?
C5 Rh1 Rh2 116.86(14) . . ?
C1 Rh1 Rh2 119.25(12) . . ?
S1 Rh1 Rh2 87.76(6) . . ?
C25 Rh2 C26 99.7(2) . . ?
C25 Rh2 C13 155.7(2) . . ?
C26 Rh2 C13 101.7(2) . . ?
C25 Rh2 C14 123.49(19) . . ?
C26 Rh2 C14 136.5(2) . . ?
C13 Rh2 C14 37.9(2) . . ?
C25 Rh2 C15 93.4(2) . . ?
C26 Rh2 C15 157.2(2) . . ?
C13 Rh2 C15 62.72(19) . . ?
C14 Rh2 C15 37.30(19) . . ?
C25 Rh2 C16 96.7(2) . . ?
C26 Rh2 C16 122.0(2) . . ?
C13 Rh2 C16 62.06(19) . . ?
C14 Rh2 C16 62.02(18) . . ?
C15 Rh2 C16 37.12(19) . . ?
C25 Rh2 C17 129.3(2) . . ?
C26 Rh2 C17 95.9(2) . . ?
C13 Rh2 C17 36.9(2) . . ?
C14 Rh2 C17 61.74(19) . . ?
C15 Rh2 C17 61.52(19) . . ?
C16 Rh2 C17 36.51(19) . . ?
C25 Rh2 S2 86.12(17) . . ?
C26 Rh2 S2 85.60(18) . . ?
C13 Rh2 S2 106.79(15) . . ?
C14 Rh2 S2 92.37(13) . . ?
C15 Rh2 S2 114.02(15) . . ?
C16 Rh2 S2 150.99(15) . . ?
C17 Rh2 S2 143.25(15) . . ?
C25 Rh2 Rh1 49.95(13) . . ?
C26 Rh2 Rh1 50.19(15) . . ?
C13 Rh2 Rh1 147.42(14) . . ?
C14 Rh2 Rh1 173.22(15) . . ?
C15 Rh2 Rh1 136.57(14) . . ?
C16 Rh2 Rh1 114.90(13) . . ?
C17 Rh2 Rh1 119.94(14) . . ?
S2 Rh2 Rh1 88.96(5) . . ?
O2 S1 O1 116.5(4) . . ?
O2 S1 O6 64.5(7) . . ?
O1 S1 O6 119.1(7) . . ?
O2 S1 O5 113.6(16) . . ?
O1 S1 O5 71.6(17) . . ?
O6 S1 O5 57.4(17) . . ?
O2 S1 Rh1 117.3(3) . . ?
O1 S1 Rh1 113.9(3) . . ?
O6 S1 Rh1 116.9(7) . . ?
O5 S1 Rh1 115.8(15) . . ?
O2 S1 S2 104.6(3) . . ?
O1 S1 S2 108.6(3) . . ?
O6 S1 S2 40.9(7) . . ?
O5 S1 S2 38.2(17) . . ?
Rh1 S1 S2 91.94(7) . . ?
O4 S2 O3 115.1(4) . . ?
O4 S2 O5 120.4(17) . . ?
O3 S2 O5 66.0(17) . . ?
O4 S2 O6 78.1(7) . . ?
O3 S2 O6 114.8(6) . . ?
O5 S2 O6 54.8(17) . . ?
O4 S2 Rh2 115.6(2) . . ?
O3 S2 Rh2 114.7(2) . . ?
O5 S2 Rh2 115.7(17) . . ?
O6 S2 Rh2 113.6(6) . . ?
O4 S2 S1 111.8(3) . . ?
O3 S2 S1 105.2(3) . . ?
O5 S2 S1 40.4(17) . . ?
O6 S2 S1 34.6(6) . . ?
Rh2 S2 S1 91.31(7) . . ?
S1 O1 O5 59.6(14) . . ?
S1 O2 O6 60.4(7) . . ?
S2 O3 O5 61.3(16) . . ?
O6 O5 S2 66(2) . . ?
O6 O5 O3 113(3) . . ?
S2 O5 O3 52.6(16) . . ?
O6 O5 S1 55.1(16) . . ?
S2 O5 S1 101(2) . . ?
O3 O5 S1 151(3) . . ?
O6 O5 O1 97(3) . . ?
S2 O5 O1 147(3) . . ?
O3 O5 O1 149(3) . . ?
S1 O5 O1 48.8(14) . . ?
S1 O6 O5 67(2) . . ?
S1 O6 O2 55.0(7) . . ?
O5 O6 O2 114(2) . . ?
S1 O6 S2 104.5(10) . . ?
O5 O6 S2 59(2) . . ?
O2 O6 S2 156.6(13) . . ?
C2 C1 C5 108.3(4) . . ?
C2 C1 C6B 125.6(5) . . ?
C5 C1 C6B 125.6(5) . . ?
C2 C1 C6A 125.6(5) . . ?
C5 C1 C6A 125.6(5) . . ?
C2 C1 Rh1 69.4(3) . . ?
C5 C1 Rh1 71.1(3) . . ?
C6B C1 Rh1 131.7(4) . . ?
C6A C1 Rh1 131.7(4) . . ?
C1 C2 C3 107.3(5) . . ?
C1 C2 C7 126.7(5) . . ?
C3 C2 C7 125.9(5) . . ?
C1 C2 Rh1 73.9(3) . . ?
C3 C2 Rh1 70.9(3) . . ?
C7 C2 Rh1 123.0(4) . . ?
C4 C3 C2 108.4(5) . . ?
C4 C3 C8 125.9(6) . . ?
C2 C3 C8 125.7(6) . . ?
C4 C3 Rh1 72.3(3) . . ?
C2 C3 Rh1 71.2(3) . . ?
C8 C3 Rh1 125.2(5) . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 C9 126.0(6) . . ?
C5 C4 C9 125.8(6) . . ?
C3 C4 Rh1 70.8(3) . . ?
C5 C4 Rh1 72.6(3) . . ?
C9 C4 Rh1 126.6(4) . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 C10 125.9(5) . . ?
C1 C5 C10 125.8(5) . . ?
C4 C5 Rh1 70.5(3) . . ?
C1 C5 Rh1 72.2(3) . . ?
C10 C5 Rh1 127.8(4) . . ?
C1 C6A C11A 111.7(7) . . ?
C1 C6A H6A1 109.3 . . ?
C11A C6A H6A1 109.3 . . ?
C1 C6A H6A2 109.3 . . ?
C11A C6A H6A2 109.3 . . ?
H6A1 C6A H6A2 107.9 . . ?
C12A C11A C6A 113.4(13) . . ?
C12A C11A H11A 108.9 . . ?
C6A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C6A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 113.7(10) . . ?
C1 C6B H6B1 108.8 . . ?
C11B C6B H6B1 108.8 . . ?
C1 C6B H6B2 108.8 . . ?
C11B C6B H6B2 108.8 . . ?
H6B1 C6B H6B2 107.7 . . ?
C12B C11B C6B 114(2) . . ?
C12B C11B H11C 108.7 . . ?
C6B C11B H11C 108.7 . . ?
C12B C11B H11D 108.7 . . ?
C6B C11B H11D 108.7 . . ?
H11C C11B H11D 107.6 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.4(4) . . ?
C17 C13 C18 127.0(5) . . ?
C14 C13 C18 125.5(5) . . ?
C17 C13 Rh2 73.6(3) . . ?
C14 C13 Rh2 71.2(3) . . ?
C18 C13 Rh2 123.6(4) . . ?
C15 C14 C13 108.1(4) . . ?
C15 C14 C19 125.0(6) . . ?
C13 C14 C19 126.7(6) . . ?
C15 C14 Rh2 72.2(3) . . ?
C13 C14 Rh2 71.0(3) . . ?
C19 C14 Rh2 126.9(4) . . ?
C14 C15 C16 107.8(5) . . ?
C14 C15 C20 125.7(6) . . ?
C16 C15 C20 126.2(6) . . ?
C14 C15 Rh2 70.5(3) . . ?
C16 C15 Rh2 72.4(3) . . ?
C20 C15 Rh2 127.0(4) . . ?
C17 C16 C15 107.8(5) . . ?
C17 C16 C21 127.0(5) . . ?
C15 C16 C21 125.0(5) . . ?
C17 C16 Rh2 71.9(3) . . ?
C15 C16 Rh2 70.5(3) . . ?
C21 C16 Rh2 127.4(4) . . ?
C13 C17 C16 108.9(5) . . ?
C13 C17 C22 126.3(5) . . ?
C16 C17 C22 124.7(5) . . ?
C13 C17 Rh2 69.5(3) . . ?
C16 C17 Rh2 71.6(3) . . ?
C22 C17 Rh2 128.3(4) . . ?
C13 C18 C23 113.1(5) . . ?
C13 C18 H18A 109.0 . . ?
C23 C18 H18A 109.0 . . ?
C13 C18 H18B 109.0 . . ?
C23 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 110.9(6) . . ?
C18 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.76(17) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh1 C26 Rh2 79.50(18) . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 O5 107.7(17) . . . . ?
O6 S1 O1 O5 33.5(19) . . . . ?
Rh1 S1 O1 O5 -110.8(16) . . . . ?
S2 S1 O1 O5 -10.0(16) . . . . ?
O1 S1 O2 O6 -111.3(8) . . . . ?
O5 S1 O2 O6 -31(2) . . . . ?
Rh1 S1 O2 O6 108.5(8) . . . . ?
S2 S1 O2 O6 8.5(8) . . . . ?
O4 S2 O3 O5 -113.7(18) . . . . ?
O6 S2 O3 O5 -25.7(19) . . . . ?
Rh2 S2 O3 O5 108.5(18) . . . . ?
S1 S2 O3 O5 9.8(18) . . . . ?
O4 S2 O5 O6 -45(2) . . . . ?
O3 S2 O5 O6 -151(2) . . . . ?
Rh2 S2 O5 O6 101.8(15) . . . . ?
S1 S2 O5 O6 43.5(15) . . . . ?
O4 S2 O5 O3 106.1(11) . . . . ?
O6 S2 O5 O3 151(2) . . . . ?
Rh2 S2 O5 O3 -107.1(10) . . . . ?
S1 S2 O5 O3 -165(3) . . . . ?
O4 S2 O5 S1 -89(2) . . . . ?
O3 S2 O5 S1 165(3) . . . . ?
O6 S2 O5 S1 -43.5(15) . . . . ?
Rh2 S2 O5 S1 58(2) . . . . ?
O4 S2 O5 O1 -110(5) . . . . ?
O3 S2 O5 O1 144(6) . . . . ?
O6 S2 O5 O1 -65(5) . . . . ?
Rh2 S2 O5 O1 37(6) . . . . ?
S1 S2 O5 O1 -22(3) . . . . ?
S2 O3 O5 O6 29(2) . . . . ?
S2 O3 O5 S1 -31(6) . . . . ?
S2 O3 O5 O1 -142(6) . . . . ?
O2 S1 O5 O6 33(2) . . . . ?
O1 S1 O5 O6 145.1(18) . . . . ?
Rh1 S1 O5 O6 -106.7(14) . . . . ?
S2 S1 O5 O6 -50.3(18) . . . . ?
O2 S1 O5 S2 84(2) . . . . ?
O1 S1 O5 S2 -165(3) . . . . ?
O6 S1 O5 S2 50.3(18) . . . . ?
Rh1 S1 O5 S2 -56(3) . . . . ?
O2 S1 O5 O3 108(6) . . . . ?
O1 S1 O5 O3 -140(7) . . . . ?
O6 S1 O5 O3 75(6) . . . . ?
Rh1 S1 O5 O3 -32(7) . . . . ?
S2 S1 O5 O3 24(5) . . . . ?
O2 S1 O5 O1 -111.6(9) . . . . ?
O6 S1 O5 O1 -145.1(18) . . . . ?
Rh1 S1 O5 O1 108.3(9) . . . . ?
S2 S1 O5 O1 165(3) . . . . ?
S1 O1 O5 O6 -28.3(15) . . . . ?
S1 O1 O5 S2 29(5) . . . . ?
S1 O1 O5 O3 143(6) . . . . ?
O2 S1 O6 O5 -146(2) . . . . ?
O1 S1 O6 O5 -38(2) . . . . ?
Rh1 S1 O6 O5 105(2) . . . . ?
S2 S1 O6 O5 46.6(19) . . . . ?
O1 S1 O6 O2 107.5(6) . . . . ?
O5 S1 O6 O2 146(2) . . . . ?
Rh1 S1 O6 O2 -109.2(6) . . . . ?
S2 S1 O6 O2 -167.4(12) . . . . ?
O2 S1 O6 S2 167.4(12) . . . . ?
O1 S1 O6 S2 -85.1(10) . . . . ?
O5 S1 O6 S2 -46.6(19) . . . . ?
Rh1 S1 O6 S2 58.2(10) . . . . ?
S2 O5 O6 S1 -124.6(16) . . . . ?
O3 O5 O6 S1 -149(3) . . . . ?
O1 O5 O6 S1 25.8(12) . . . . ?
S2 O5 O6 O2 -154.8(15) . . . . ?
O3 O5 O6 O2 -179.4(18) . . . . ?
S1 O5 O6 O2 -30.1(16) . . . . ?
O1 O5 O6 O2 -4(3) . . . . ?
O3 O5 O6 S2 -24.7(17) . . . . ?
S1 O5 O6 S2 124.6(16) . . . . ?
O1 O5 O6 S2 150(3) . . . . ?
S1 O2 O6 O5 34(2) . . . . ?
S1 O2 O6 S2 -32(3) . . . . ?
O4 S2 O6 S1 -166.9(10) . . . . ?
O3 S2 O6 S1 80.8(10) . . . . ?
O5 S2 O6 S1 52(2) . . . . ?
Rh2 S2 O6 S1 -53.9(10) . . . . ?
O4 S2 O6 O5 141(2) . . . . ?
O3 S2 O6 O5 29(2) . . . . ?
Rh2 S2 O6 O5 -106(2) . . . . ?
S1 S2 O6 O5 -52(2) . . . . ?
O4 S2 O6 O2 -140(3) . . . . ?
O3 S2 O6 O2 108(3) . . . . ?
O5 S2 O6 O2 79(4) . . . . ?
Rh2 S2 O6 O2 -27(3) . . . . ?
S1 S2 O6 O2 27(2) . . . . ?
C5 C1 C2 C3 -2.7(6) . . . . ?
C6B C1 C2 C3 169.3(5) . . . . ?
C6A C1 C2 C3 169.3(5) . . . . ?
Rh1 C1 C2 C3 -63.5(4) . . . . ?
C5 C1 C2 C7 -179.8(5) . . . . ?
C6B C1 C2 C7 -7.8(9) . . . . ?
C6A C1 C2 C7 -7.8(9) . . . . ?
Rh1 C1 C2 C7 119.4(6) . . . . ?
C5 C1 C2 Rh1 60.8(3) . . . . ?
C6B C1 C2 Rh1 -127.2(5) . . . . ?
C6A C1 C2 Rh1 -127.2(5) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C7 C2 C3 C4 179.5(5) . . . . ?
Rh1 C2 C3 C4 -63.1(4) . . . . ?
C1 C2 C3 C8 -174.2(6) . . . . ?
C7 C2 C3 C8 2.9(10) . . . . ?
Rh1 C2 C3 C8 120.3(7) . . . . ?
C1 C2 C3 Rh1 65.5(4) . . . . ?
C7 C2 C3 Rh1 -117.4(6) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C8 C3 C4 C5 175.5(6) . . . . ?
Rh1 C3 C4 C5 -63.5(4) . . . . ?
C2 C3 C4 C9 -175.8(6) . . . . ?
C8 C3 C4 C9 0.8(10) . . . . ?
Rh1 C3 C4 C9 121.8(6) . . . . ?
C2 C3 C4 Rh1 62.4(4) . . . . ?
C8 C3 C4 Rh1 -121.0(7) . . . . ?
C3 C4 C5 C1 -0.6(6) . . . . ?
C9 C4 C5 C1 174.1(6) . . . . ?
Rh1 C4 C5 C1 -62.9(3) . . . . ?
C3 C4 C5 C10 -174.6(5) . . . . ?
C9 C4 C5 C10 0.1(9) . . . . ?
Rh1 C4 C5 C10 123.1(5) . . . . ?
C3 C4 C5 Rh1 62.3(4) . . . . ?
C9 C4 C5 Rh1 -123.0(6) . . . . ?
C2 C1 C5 C4 2.1(6) . . . . ?
C6B C1 C5 C4 -169.9(5) . . . . ?
C6A C1 C5 C4 -169.9(5) . . . . ?
Rh1 C1 C5 C4 61.8(4) . . . . ?
C2 C1 C5 C10 176.1(5) . . . . ?
C6B C1 C5 C10 4.1(8) . . . . ?
C6A C1 C5 C10 4.1(8) . . . . ?
Rh1 C1 C5 C10 -124.2(5) . . . . ?
C2 C1 C5 Rh1 -59.7(3) . . . . ?
C6B C1 C5 Rh1 128.3(5) . . . . ?
C6A C1 C5 Rh1 128.3(5) . . . . ?
C2 C1 C6A C11A -72.7(10) . . . . ?
C5 C1 C6A C11A 98.0(10) . . . . ?
Rh1 C1 C6A C11A -166.1(9) . . . . ?
C1 C6A C11A C12A -52.9(18) . . . . ?
C2 C1 C6B C11B -100.8(14) . . . . ?
C5 C1 C6B C11B 69.9(14) . . . . ?
Rh1 C1 C6B C11B 165.9(13) . . . . ?
C1 C6B C11B C12B 54(3) . . . . ?
C17 C13 C14 C15 2.2(6) . . . . ?
C18 C13 C14 C15 178.6(5) . . . . ?
Rh2 C13 C14 C15 -63.1(4) . . . . ?
C17 C13 C14 C19 -172.5(5) . . . . ?
C18 C13 C14 C19 4.0(9) . . . . ?
Rh2 C13 C14 C19 122.3(6) . . . . ?
C17 C13 C14 Rh2 65.2(4) . . . . ?
C18 C13 C14 Rh2 -118.3(5) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C19 C14 C15 C16 173.8(5) . . . . ?
Rh2 C14 C15 C16 -63.3(3) . . . . ?
C13 C14 C15 C20 -175.6(5) . . . . ?
C19 C14 C15 C20 -0.8(9) . . . . ?
Rh2 C14 C15 C20 122.2(6) . . . . ?
C13 C14 C15 Rh2 62.3(3) . . . . ?
C19 C14 C15 Rh2 -123.0(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C20 C15 C16 C17 174.0(6) . . . . ?
Rh2 C15 C16 C17 -62.6(4) . . . . ?
C14 C15 C16 C21 -175.4(5) . . . . ?
C20 C15 C16 C21 -0.9(9) . . . . ?
Rh2 C15 C16 C21 122.5(5) . . . . ?
C14 C15 C16 Rh2 62.0(3) . . . . ?
C20 C15 C16 Rh2 -123.4(6) . . . . ?
C14 C13 C17 C16 -2.6(6) . . . . ?
C18 C13 C17 C16 -179.0(5) . . . . ?
Rh2 C13 C17 C16 61.0(4) . . . . ?
C14 C13 C17 C22 173.3(5) . . . . ?
C18 C13 C17 C22 -3.1(9) . . . . ?
Rh2 C13 C17 C22 -123.1(6) . . . . ?
C14 C13 C17 Rh2 -63.6(3) . . . . ?
C18 C13 C17 Rh2 120.0(6) . . . . ?
C15 C16 C17 C13 2.0(6) . . . . ?
C21 C16 C17 C13 176.7(5) . . . . ?
Rh2 C16 C17 C13 -59.7(4) . . . . ?
C15 C16 C17 C22 -174.0(5) . . . . ?
C21 C16 C17 C22 0.7(9) . . . . ?
Rh2 C16 C17 C22 124.3(6) . . . . ?
C15 C16 C17 Rh2 61.7(3) . . . . ?
C21 C16 C17 Rh2 -123.6(6) . . . . ?
C17 C13 C18 C23 90.7(7) . . . . ?
C14 C13 C18 C23 -85.1(7) . . . . ?
Rh2 C13 C18 C23 -175.0(4) . . . . ?
C13 C18 C23 C24 -179.7(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_sample14
_database_code_depnum_ccdc_archive 'CCDC 1953861'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1896(2)
_cell_length_b                   13.7710(5)
_cell_length_c                   21.9398(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2776.48(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11894
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      31.40
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brawn-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.366
_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  0.550
_exptl_absorpt_correction_T_max  0.682

#==============================================================================
# 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            33831
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_theta_max         31.302
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8204
_reflns_number_gt                7527
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_max     0.859
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0343
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0614
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8204
_refine_ls_number_parameters     355
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0164P)²+1.8903P] 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         0.78
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.041(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.66580(3) 0.62933(2) 0.36501(2) 0.03097(7) Uani 1 1 d . . . . .
Rh2 Rh 0.69919(3) 0.45696(2) 0.41435(2) 0.03030(7) Uani 1 1 d . . . . .
S1 S 0.41802(13) 0.62864(14) 0.37622(9) 0.0747(5) Uani 1 1 d . . . . .
S2 S 0.45536(12) 0.43436(11) 0.42719(8) 0.0647(4) Uani 1 1 d . . . . .
O1 O 0.3720(5) 0.6895(5) 0.4265(2) 0.0998(19) Uani 0.9851 1 d . . P . .
O2 O 0.3283(10) 0.6093(12) 0.3397(6) 0.095(5) Uani 0.3722 1 d . . P . .
O3 O 0.4026(5) 0.4498(5) 0.4845(2) 0.0711(16) Uani 0.765 1 d . . P . .
O4 O 0.3978(5) 0.3525(5) 0.3961(2) 0.0927(18) Uani 0.9811 1 d . . P . .
O5 O 0.3876(12) 0.5486(12) 0.4444(8) 0.057(4) Uani 0.2499 1 d . . P . .
O6 O 0.3658(5) 0.5128(5) 0.3779(3) 0.0629(17) Uani 0.6467 1 d . . P . .
C1 C 0.8587(4) 0.7375(3) 0.36646(18) 0.0340(7) Uani 1 1 d . . . . .
C2 C 0.7222(5) 0.7867(3) 0.3722(2) 0.0397(9) Uani 1 1 d . . . . .
C3 C 0.6420(5) 0.7713(4) 0.3165(2) 0.0452(10) Uani 1 1 d . . . . .
C4 C 0.7255(5) 0.7086(4) 0.27874(18) 0.0462(11) Uani 1 1 d . . . . .
C5 C 0.8587(5) 0.6879(3) 0.30953(18) 0.0396(9) Uani 1 1 d . . . . .
C6A C 0.9869(5) 0.7500(4) 0.4079(2) 0.0441(10) Uani 0.67(2) 1 d . . P A 1
H6A1 H 1.0571 0.6989 0.4000 0.053 Uiso 0.67(2) 1 calc R U P A 1
H6A2 H 0.9553 0.7443 0.4499 0.053 Uiso 0.67(2) 1 calc R U P A 1
C11A C 1.0589(16) 0.8481(10) 0.3985(5) 0.053(3) Uani 0.67(2) 1 d . . P A 1
H11A H 1.1455 0.8513 0.4237 0.064 Uiso 0.67(2) 1 calc R U P A 1
H11B H 0.9928 0.8984 0.4124 0.064 Uiso 0.67(2) 1 calc R U P A 1
C12A C 1.1014(13) 0.8698(10) 0.3327(4) 0.064(3) Uani 0.67(2) 1 d . . P A 1
H12A H 1.1556 0.8160 0.3165 0.096 Uiso 0.67(2) 1 calc R U P A 1
H12B H 1.1603 0.9273 0.3314 0.096 Uiso 0.67(2) 1 calc R U P A 1
H12C H 1.0152 0.8795 0.3088 0.096 Uiso 0.67(2) 1 calc R U P A 1
C6B C 0.9869(5) 0.7500(4) 0.4079(2) 0.0441(10) Uani 0.33(2) 1 d . . P A 2
H6B1 H 1.0337 0.6876 0.4141 0.053 Uiso 0.33(2) 1 calc R U P A 2
H6B2 H 0.9539 0.7735 0.4472 0.053 Uiso 0.33(2) 1 calc R U P A 2
C11B C 1.098(3) 0.822(2) 0.3811(13) 0.053(5) Uani 0.33(2) 1 d . . P A 2
H11C H 1.1752 0.8302 0.4106 0.064 Uiso 0.33(2) 1 calc R U P A 2
H11D H 1.1402 0.7924 0.3452 0.064 Uiso 0.33(2) 1 calc R U P A 2
C12B C 1.046(3) 0.918(2) 0.3641(18) 0.087(12) Uani 0.33(2) 1 d . . P A 2
H12D H 0.9795 0.9127 0.3304 0.131 Uiso 0.33(2) 1 calc R U P A 2
H12E H 1.1271 0.9579 0.3524 0.131 Uiso 0.33(2) 1 calc R U P A 2
H12F H 0.9970 0.9473 0.3981 0.131 Uiso 0.33(2) 1 calc R U P A 2
C7 C 0.6758(7) 0.8489(4) 0.4245(2) 0.0616(13) Uani 1 1 d . . . . .
H7A H 0.7035 0.9150 0.4168 0.074 Uiso 1 1 calc R U . . .
H7B H 0.7220 0.8266 0.4612 0.074 Uiso 1 1 calc R U . . .
H7C H 0.5721 0.8452 0.4291 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5020(7) 0.8202(5) 0.2998(3) 0.079(2) Uani 1 1 d . . . . .
H8A H 0.4361 0.7733 0.2829 0.094 Uiso 1 1 calc R U . . .
H8B H 0.5207 0.8701 0.2702 0.094 Uiso 1 1 calc R U . . .
H8C H 0.4595 0.8487 0.3355 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6875(8) 0.6783(5) 0.2148(2) 0.0742(18) Uani 1 1 d . . . . .
H9A H 0.7166 0.7282 0.1868 0.089 Uiso 1 1 calc R U . . .
H9B H 0.5843 0.6684 0.2118 0.089 Uiso 1 1 calc R U . . .
H9C H 0.7371 0.6190 0.2051 0.089 Uiso 1 1 calc R U . . .
C10 C 0.9834(6) 0.6326(4) 0.2831(2) 0.0573(12) Uani 1 1 d . . . . .
H10A H 1.0442 0.6089 0.3155 0.069 Uiso 1 1 calc R U . . .
H10B H 1.0391 0.6745 0.2571 0.069 Uiso 1 1 calc R U . . .
H10C H 0.9471 0.5787 0.2599 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7856(5) 0.3072(3) 0.40434(19) 0.0383(8) Uani 1 1 d . . . . .
C14 C 0.7442(4) 0.3216(3) 0.46695(19) 0.0383(9) Uani 1 1 d . . . . .
C15 C 0.8305(5) 0.3966(3) 0.49180(17) 0.0386(8) Uani 1 1 d . . . . .
C16 C 0.9312(4) 0.4272(3) 0.44538(19) 0.0350(8) Uani 1 1 d . . . . .
C17 C 0.9049(4) 0.3714(3) 0.39244(18) 0.0369(8) Uani 1 1 d . . . . .
C18 C 0.7244(6) 0.2330(3) 0.3611(3) 0.0542(11) Uani 1 1 d . . . . .
H18A H 0.7359 0.2566 0.3197 0.065 Uiso 1 1 calc R U . . .
H18B H 0.6210 0.2261 0.3689 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6365(6) 0.2624(4) 0.5016(3) 0.0601(14) Uani 1 1 d . . . . .
H19A H 0.5813 0.3039 0.5281 0.072 Uiso 1 1 calc R U . . .
H19B H 0.6868 0.2145 0.5255 0.072 Uiso 1 1 calc R U . . .
H19C H 0.5719 0.2305 0.4736 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8316(7) 0.4294(5) 0.5572(2) 0.0651(15) Uani 1 1 d . . . . .
H20A H 0.8894 0.3854 0.5810 0.078 Uiso 1 1 calc R U . . .
H20B H 0.7338 0.4302 0.5726 0.078 Uiso 1 1 calc R U . . .
H20C H 0.8723 0.4935 0.5597 0.078 Uiso 1 1 calc R U . . .
C21 C 1.0502(5) 0.4996(4) 0.4544(3) 0.0544(12) Uani 1 1 d . . . . .
H21A H 1.0113 0.5568 0.4734 0.065 Uiso 1 1 calc R U . . .
H21B H 1.0915 0.5164 0.4156 0.065 Uiso 1 1 calc R U . . .
H21C H 1.1242 0.4721 0.4800 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9961(6) 0.3730(4) 0.3359(2) 0.0559(12) Uani 1 1 d . . . . .
H22A H 0.9361 0.3593 0.3011 0.067 Uiso 1 1 calc R U . . .
H22B H 1.0711 0.3247 0.3390 0.067 Uiso 1 1 calc R U . . .
H22C H 1.0397 0.4359 0.3313 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7955(7) 0.1341(3) 0.3661(2) 0.0590(12) Uani 1 1 d . . . . .
H23A H 0.7851 0.1100 0.4074 0.071 Uiso 1 1 calc R U . . .
H23B H 0.8986 0.1399 0.3573 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7268(8) 0.0619(4) 0.3218(3) 0.0780(19) Uani 1 1 d . . . . .
H24A H 0.7212 0.0906 0.2820 0.094 Uiso 1 1 calc R U . . .
H24B H 0.6308 0.0455 0.3356 0.094 Uiso 1 1 calc R U . . .
H24C H 0.7854 0.0042 0.3200 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6788(5) 0.5913(3) 0.45392(17) 0.0403(9) Uani 1 1 d . . . . .
H25A H 0.5905 0.6011 0.4774 0.048 Uiso 1 1 calc R U . . .
H25B H 0.7645 0.6145 0.4752 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6529(6) 0.4941(3) 0.32595(19) 0.0431(10) Uani 1 1 d . . . . .
H26A H 0.5570 0.4754 0.3117 0.052 Uiso 1 1 calc R U . . .
H26B H 0.7285 0.4792 0.2966 0.052 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 C25 2.023(4) . ?
Rh1 C26 2.054(5) . ?
Rh1 C2 2.234(4) . ?
Rh1 C3 2.237(4) . ?
Rh1 C4 2.253(4) . ?
Rh1 S1 2.2902(12) . ?
Rh1 C5 2.297(4) . ?
Rh1 C1 2.316(4) . ?
Rh1 Rh2 2.6268(4) . ?
Rh2 C26 2.050(4) . ?
Rh2 C25 2.052(4) . ?
Rh2 C13 2.221(4) . ?
Rh2 C14 2.231(4) . ?
Rh2 C15 2.244(4) . ?
Rh2 C16 2.276(4) . ?
Rh2 C17 2.279(4) . ?
Rh2 S2 2.2797(11) . ?
S1 O2 1.181(10) . ?
S1 O1 1.448(6) . ?
S1 O6 1.667(7) . ?
S1 O5 1.879(16) . ?
S2 O3 1.364(6) . ?
S2 O4 1.421(6) . ?
S2 O5 1.734(16) . ?
S2 O6 1.735(6) . ?
O2 O6 1.610(16) . ?
O3 O5 1.627(17) . ?
O5 O6 1.552(18) . ?
C1 C5 1.424(6) . ?
C1 C2 1.431(5) . ?
C1 C6B 1.498(6) . ?
C1 C6A 1.498(6) . ?
C2 C3 1.442(6) . ?
C2 C7 1.495(6) . ?
C3 C4 1.422(7) . ?
C3 C8 1.497(7) . ?
C4 C5 1.427(6) . ?
C4 C9 1.504(6) . ?
C5 C10 1.493(6) . ?
C6A C11A 1.519(12) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.525(16) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.54(2) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.45(4) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.433(6) . ?
C13 C14 1.439(6) . ?
C13 C18 1.503(6) . ?
C14 C15 1.412(6) . ?
C14 C19 1.492(6) . ?
C15 C16 1.439(6) . ?
C15 C20 1.504(6) . ?
C16 C17 1.413(6) . ?
C16 C21 1.493(6) . ?
C17 C22 1.497(6) . ?
C18 C23 1.514(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.526(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 99.83(17) . . ?
C25 Rh1 C2 99.77(17) . . ?
C26 Rh1 C2 157.32(17) . . ?
C25 Rh1 C3 133.69(18) . . ?
C26 Rh1 C3 126.06(16) . . ?
C2 Rh1 C3 37.64(16) . . ?
C25 Rh1 C4 157.09(19) . . ?
C26 Rh1 C4 95.91(18) . . ?
C2 Rh1 C4 62.14(17) . . ?
C3 Rh1 C4 36.93(18) . . ?
C25 Rh1 S1 87.36(15) . . ?
C26 Rh1 S1 89.07(15) . . ?
C2 Rh1 S1 103.13(12) . . ?
C3 Rh1 S1 87.55(13) . . ?
C4 Rh1 S1 109.54(14) . . ?
C25 Rh1 C5 123.82(18) . . ?
C26 Rh1 C5 98.16(18) . . ?
C2 Rh1 C5 61.15(15) . . ?
C3 Rh1 C5 61.08(17) . . ?
C4 Rh1 C5 36.53(16) . . ?
S1 Rh1 C5 145.66(12) . . ?
C25 Rh1 C1 96.22(17) . . ?
C26 Rh1 C1 129.29(18) . . ?
C2 Rh1 C1 36.62(14) . . ?
C3 Rh1 C1 61.27(15) . . ?
C4 Rh1 C1 60.88(15) . . ?
S1 Rh1 C1 139.67(11) . . ?
C5 Rh1 C1 35.95(14) . . ?
C25 Rh1 Rh2 50.35(12) . . ?
C26 Rh1 Rh2 50.14(11) . . ?
C2 Rh1 Rh2 145.14(11) . . ?
C3 Rh1 Rh2 175.84(13) . . ?
C4 Rh1 Rh2 139.08(14) . . ?
S1 Rh1 Rh2 93.91(5) . . ?
C5 Rh1 Rh2 116.46(12) . . ?
C1 Rh1 Rh2 119.09(9) . . ?
C26 Rh2 C25 99.01(17) . . ?
C26 Rh2 C13 102.24(17) . . ?
C25 Rh2 C13 155.74(16) . . ?
C26 Rh2 C14 137.39(18) . . ?
C25 Rh2 C14 123.45(16) . . ?
C13 Rh2 C14 37.72(16) . . ?
C26 Rh2 C15 156.97(18) . . ?
C25 Rh2 C15 93.59(16) . . ?
C13 Rh2 C15 62.53(15) . . ?
C14 Rh2 C15 36.78(16) . . ?
C26 Rh2 C16 121.49(18) . . ?
C25 Rh2 C16 96.98(17) . . ?
C13 Rh2 C16 61.79(15) . . ?
C14 Rh2 C16 61.37(15) . . ?
C15 Rh2 C16 37.13(15) . . ?
C26 Rh2 C17 95.82(18) . . ?
C25 Rh2 C17 129.14(18) . . ?
C13 Rh2 C17 37.11(15) . . ?
C14 Rh2 C17 61.54(15) . . ?
C15 Rh2 C17 61.46(15) . . ?
C16 Rh2 C17 36.16(15) . . ?
C26 Rh2 S2 86.96(15) . . ?
C25 Rh2 S2 88.90(15) . . ?
C13 Rh2 S2 103.69(12) . . ?
C14 Rh2 S2 90.24(11) . . ?
C15 Rh2 S2 112.60(12) . . ?
C16 Rh2 S2 149.25(11) . . ?
C17 Rh2 S2 140.44(12) . . ?
C26 Rh2 Rh1 50.27(13) . . ?
C25 Rh2 Rh1 49.39(10) . . ?
C13 Rh2 Rh1 147.16(11) . . ?
C14 Rh2 Rh1 171.80(12) . . ?
C15 Rh2 Rh1 135.20(11) . . ?
C16 Rh2 Rh1 113.30(10) . . ?
C17 Rh2 Rh1 118.50(11) . . ?
S2 Rh2 Rh1 93.41(4) . . ?
O2 S1 O1 116.3(7) . . ?
O2 S1 O6 66.3(8) . . ?
O1 S1 O6 116.9(4) . . ?
O2 S1 O5 107.7(9) . . ?
O1 S1 O5 71.9(6) . . ?
O6 S1 O5 51.5(6) . . ?
O2 S1 Rh1 128.5(6) . . ?
O1 S1 Rh1 111.7(2) . . ?
O6 S1 Rh1 107.0(2) . . ?
O5 S1 Rh1 103.6(3) . . ?
O3 S2 O4 115.8(3) . . ?
O3 S2 O5 62.0(6) . . ?
O4 S2 O5 133.8(6) . . ?
O3 S2 O6 108.0(3) . . ?
O4 S2 O6 91.0(3) . . ?
O5 S2 O6 53.2(6) . . ?
O3 S2 Rh2 116.2(2) . . ?
O4 S2 Rh2 114.5(2) . . ?
O5 S2 Rh2 104.8(4) . . ?
O6 S2 Rh2 107.71(18) . . ?
S1 O2 O6 71.5(7) . . ?
S2 O3 O5 70.2(6) . . ?
O6 O5 O3 104.6(11) . . ?
O6 O5 S2 63.5(7) . . ?
O3 O5 S2 47.8(5) . . ?
O6 O5 S1 57.2(6) . . ?
O3 O5 S1 155.3(9) . . ?
S2 O5 S1 107.8(8) . . ?
O5 O6 O2 104.8(9) . . ?
O5 O6 S1 71.3(7) . . ?
O2 O6 S1 42.2(5) . . ?
O5 O6 S2 63.4(6) . . ?
O2 O6 S2 160.1(6) . . ?
S1 O6 S2 118.3(3) . . ?
C5 C1 C2 107.7(4) . . ?
C5 C1 C6B 126.0(4) . . ?
C2 C1 C6B 125.6(4) . . ?
C5 C1 C6A 126.0(4) . . ?
C2 C1 C6A 125.6(4) . . ?
C5 C1 Rh1 71.3(2) . . ?
C2 C1 Rh1 68.6(2) . . ?
C6B C1 Rh1 133.2(3) . . ?
C6A C1 Rh1 133.2(3) . . ?
C1 C2 C3 107.7(4) . . ?
C1 C2 C7 126.1(4) . . ?
C3 C2 C7 126.1(4) . . ?
C1 C2 Rh1 74.8(2) . . ?
C3 C2 Rh1 71.3(3) . . ?
C7 C2 Rh1 123.0(3) . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 C8 126.4(5) . . ?
C2 C3 C8 125.5(5) . . ?
C4 C3 Rh1 72.2(3) . . ?
C2 C3 Rh1 71.1(2) . . ?
C8 C3 Rh1 126.4(4) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 C9 125.9(5) . . ?
C5 C4 C9 125.9(5) . . ?
C3 C4 Rh1 70.9(2) . . ?
C5 C4 Rh1 73.4(2) . . ?
C9 C4 Rh1 126.3(4) . . ?
C1 C5 C4 108.7(4) . . ?
C1 C5 C10 125.8(4) . . ?
C4 C5 C10 125.2(4) . . ?
C1 C5 Rh1 72.7(2) . . ?
C4 C5 Rh1 70.1(2) . . ?
C10 C5 Rh1 128.2(3) . . ?
C1 C6A C11A 111.2(6) . . ?
C1 C6A H6A1 109.4 . . ?
C11A C6A H6A1 109.4 . . ?
C1 C6A H6A2 109.4 . . ?
C11A C6A H6A2 109.4 . . ?
H6A1 C6A H6A2 108.0 . . ?
C6A C11A C12A 114.5(10) . . ?
C6A C11A H11A 108.6 . . ?
C12A C11A H11A 108.6 . . ?
C6A C11A H11B 108.6 . . ?
C12A C11A H11B 108.6 . . ?
H11A C11A H11B 107.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 111.2(9) . . ?
C1 C6B H6B1 109.4 . . ?
C11B C6B H6B1 109.4 . . ?
C1 C6B H6B2 109.4 . . ?
C11B C6B H6B2 109.4 . . ?
H6B1 C6B H6B2 108.0 . . ?
C12B C11B C6B 118(2) . . ?
C12B C11B H11C 107.8 . . ?
C6B C11B H11C 107.8 . . ?
C12B C11B H11D 107.8 . . ?
C6B C11B H11D 107.8 . . ?
H11C C11B H11D 107.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 106.9(4) . . ?
C17 C13 C18 126.2(4) . . ?
C14 C13 C18 126.7(4) . . ?
C17 C13 Rh2 73.6(2) . . ?
C14 C13 Rh2 71.5(2) . . ?
C18 C13 Rh2 124.1(3) . . ?
C15 C14 C13 108.7(4) . . ?
C15 C14 C19 125.2(4) . . ?
C13 C14 C19 125.9(5) . . ?
C15 C14 Rh2 72.1(2) . . ?
C13 C14 Rh2 70.8(2) . . ?
C19 C14 Rh2 126.7(3) . . ?
C14 C15 C16 107.6(3) . . ?
C14 C15 C20 126.3(4) . . ?
C16 C15 C20 125.7(4) . . ?
C14 C15 Rh2 71.1(2) . . ?
C16 C15 Rh2 72.6(2) . . ?
C20 C15 Rh2 128.0(3) . . ?
C17 C16 C15 108.2(3) . . ?
C17 C16 C21 126.7(4) . . ?
C15 C16 C21 124.9(4) . . ?
C17 C16 Rh2 72.1(2) . . ?
C15 C16 Rh2 70.2(2) . . ?
C21 C16 Rh2 127.3(3) . . ?
C16 C17 C13 108.4(3) . . ?
C16 C17 C22 125.3(4) . . ?
C13 C17 C22 126.0(4) . . ?
C16 C17 Rh2 71.8(2) . . ?
C13 C17 Rh2 69.2(2) . . ?
C22 C17 Rh2 129.2(3) . . ?
C13 C18 C23 113.9(4) . . ?
C13 C18 H18A 108.8 . . ?
C23 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C23 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.2(5) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 80.26(14) . . ?
Rh1 C25 H25A 115.2 . . ?
Rh2 C25 H25A 115.2 . . ?
Rh1 C25 H25B 115.2 . . ?
Rh2 C25 H25B 115.2 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.59(15) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -109.5(6) . . . . ?
O5 S1 O2 O6 -31.4(7) . . . . ?
Rh1 S1 O2 O6 93.4(7) . . . . ?
O4 S2 O3 O5 -127.8(6) . . . . ?
O6 S2 O3 O5 -27.6(6) . . . . ?
Rh2 S2 O3 O5 93.5(6) . . . . ?
S2 O3 O5 O6 30.6(5) . . . . ?
S2 O3 O5 S1 -9(2) . . . . ?
O3 S2 O5 O6 -146.6(6) . . . . ?
O4 S2 O5 O6 -46.7(8) . . . . ?
Rh2 S2 O5 O6 101.2(4) . . . . ?
O4 S2 O5 O3 99.9(7) . . . . ?
O6 S2 O5 O3 146.6(6) . . . . ?
Rh2 S2 O5 O3 -112.1(3) . . . . ?
O3 S2 O5 S1 176.2(9) . . . . ?
O4 S2 O5 S1 -83.9(8) . . . . ?
O6 S2 O5 S1 -37.2(5) . . . . ?
Rh2 S2 O5 S1 64.1(7) . . . . ?
O2 S1 O5 O6 37.5(9) . . . . ?
O1 S1 O5 O6 150.2(5) . . . . ?
Rh1 S1 O5 O6 -101.1(4) . . . . ?
O2 S1 O5 O3 84(2) . . . . ?
O1 S1 O5 O3 -163(2) . . . . ?
O6 S1 O5 O3 47(2) . . . . ?
Rh1 S1 O5 O3 -54(2) . . . . ?
O2 S1 O5 S2 77.6(10) . . . . ?
O1 S1 O5 S2 -169.7(8) . . . . ?
O6 S1 O5 S2 40.0(6) . . . . ?
Rh1 S1 O5 S2 -61.0(8) . . . . ?
O3 O5 O6 O2 172.2(6) . . . . ?
S2 O5 O6 O2 -162.9(5) . . . . ?
S1 O5 O6 O2 -26.1(5) . . . . ?
O3 O5 O6 S1 -161.7(6) . . . . ?
S2 O5 O6 S1 -136.8(4) . . . . ?
O3 O5 O6 S2 -24.9(4) . . . . ?
S1 O5 O6 S2 136.8(4) . . . . ?
S1 O2 O6 O5 38.4(8) . . . . ?
S1 O2 O6 S2 -12(2) . . . . ?
O2 S1 O6 O5 -140.7(9) . . . . ?
O1 S1 O6 O5 -32.0(6) . . . . ?
Rh1 S1 O6 O5 94.1(5) . . . . ?
O1 S1 O6 O2 108.7(7) . . . . ?
O5 S1 O6 O2 140.7(9) . . . . ?
Rh1 S1 O6 O2 -125.2(7) . . . . ?
O2 S1 O6 S2 175.3(8) . . . . ?
O1 S1 O6 S2 -76.0(4) . . . . ?
O5 S1 O6 S2 -44.0(5) . . . . ?
Rh1 S1 O6 S2 50.1(4) . . . . ?
O3 S2 O6 O5 30.7(6) . . . . ?
O4 S2 O6 O5 148.3(6) . . . . ?
Rh2 S2 O6 O5 -95.5(6) . . . . ?
O3 S2 O6 O2 87(2) . . . . ?
O4 S2 O6 O2 -155(2) . . . . ?
O5 S2 O6 O2 57(2) . . . . ?
Rh2 S2 O6 O2 -39(2) . . . . ?
O3 S2 O6 S1 78.2(5) . . . . ?
O4 S2 O6 S1 -164.3(4) . . . . ?
O5 S2 O6 S1 47.4(6) . . . . ?
Rh2 S2 O6 S1 -48.1(4) . . . . ?
C5 C1 C2 C3 -3.3(5) . . . . ?
C6B C1 C2 C3 167.3(4) . . . . ?
C6A C1 C2 C3 167.3(4) . . . . ?
Rh1 C1 C2 C3 -64.2(3) . . . . ?
C5 C1 C2 C7 -179.1(4) . . . . ?
C6B C1 C2 C7 -8.5(7) . . . . ?
C6A C1 C2 C7 -8.5(7) . . . . ?
Rh1 C1 C2 C7 120.0(5) . . . . ?
C5 C1 C2 Rh1 60.9(3) . . . . ?
C6B C1 C2 Rh1 -128.5(4) . . . . ?
C6A C1 C2 Rh1 -128.5(4) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
C7 C2 C3 C4 179.1(4) . . . . ?
Rh1 C2 C3 C4 -63.2(3) . . . . ?
C1 C2 C3 C8 -171.7(5) . . . . ?
C7 C2 C3 C8 4.1(8) . . . . ?
Rh1 C2 C3 C8 121.8(5) . . . . ?
C1 C2 C3 Rh1 66.5(3) . . . . ?
C7 C2 C3 Rh1 -117.7(5) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C8 C3 C4 C5 172.9(5) . . . . ?
Rh1 C3 C4 C5 -64.5(3) . . . . ?
C2 C3 C4 C9 -176.0(5) . . . . ?
C8 C3 C4 C9 -1.0(8) . . . . ?
Rh1 C3 C4 C9 121.5(5) . . . . ?
C2 C3 C4 Rh1 62.5(3) . . . . ?
C8 C3 C4 Rh1 -122.6(5) . . . . ?
C2 C1 C5 C4 2.1(5) . . . . ?
C6B C1 C5 C4 -168.5(4) . . . . ?
C6A C1 C5 C4 -168.5(4) . . . . ?
Rh1 C1 C5 C4 61.2(3) . . . . ?
C2 C1 C5 C10 175.8(4) . . . . ?
C6B C1 C5 C10 5.3(7) . . . . ?
C6A C1 C5 C10 5.3(7) . . . . ?
Rh1 C1 C5 C10 -125.1(5) . . . . ?
C2 C1 C5 Rh1 -59.1(3) . . . . ?
C6B C1 C5 Rh1 130.3(4) . . . . ?
C6A C1 C5 Rh1 130.3(4) . . . . ?
C3 C4 C5 C1 0.0(5) . . . . ?
C9 C4 C5 C1 173.9(5) . . . . ?
Rh1 C4 C5 C1 -62.9(3) . . . . ?
C3 C4 C5 C10 -173.8(4) . . . . ?
C9 C4 C5 C10 0.2(8) . . . . ?
Rh1 C4 C5 C10 123.3(5) . . . . ?
C3 C4 C5 Rh1 62.9(3) . . . . ?
C9 C4 C5 Rh1 -123.2(5) . . . . ?
C5 C1 C6A C11A 97.2(8) . . . . ?
C2 C1 C6A C11A -71.7(8) . . . . ?
Rh1 C1 C6A C11A -164.8(7) . . . . ?
C1 C6A C11A C12A -53.9(15) . . . . ?
C5 C1 C6B C11B 71.5(13) . . . . ?
C2 C1 C6B C11B -97.3(13) . . . . ?
Rh1 C1 C6B C11B 169.5(12) . . . . ?
C1 C6B C11B C12B 54(3) . . . . ?
C17 C13 C14 C15 3.2(5) . . . . ?
C18 C13 C14 C15 178.3(4) . . . . ?
Rh2 C13 C14 C15 -62.5(3) . . . . ?
C17 C13 C14 C19 -172.4(4) . . . . ?
C18 C13 C14 C19 2.8(7) . . . . ?
Rh2 C13 C14 C19 122.0(4) . . . . ?
C17 C13 C14 Rh2 65.7(3) . . . . ?
C18 C13 C14 Rh2 -119.2(4) . . . . ?
C13 C14 C15 C16 -2.3(5) . . . . ?
C19 C14 C15 C16 173.3(4) . . . . ?
Rh2 C14 C15 C16 -64.0(3) . . . . ?
C13 C14 C15 C20 -174.6(4) . . . . ?
C19 C14 C15 C20 1.0(7) . . . . ?
Rh2 C14 C15 C20 123.7(5) . . . . ?
C13 C14 C15 Rh2 61.6(3) . . . . ?
C19 C14 C15 Rh2 -122.8(4) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C20 C15 C16 C17 172.9(4) . . . . ?
Rh2 C15 C16 C17 -62.4(3) . . . . ?
C14 C15 C16 C21 -174.8(4) . . . . ?
C20 C15 C16 C21 -2.4(7) . . . . ?
Rh2 C15 C16 C21 122.3(4) . . . . ?
C14 C15 C16 Rh2 63.0(3) . . . . ?
C20 C15 C16 Rh2 -124.7(5) . . . . ?
C15 C16 C17 C13 1.4(5) . . . . ?
C21 C16 C17 C13 176.7(4) . . . . ?
Rh2 C16 C17 C13 -59.8(3) . . . . ?
C15 C16 C17 C22 -173.2(4) . . . . ?
C21 C16 C17 C22 2.0(7) . . . . ?
Rh2 C16 C17 C22 125.6(5) . . . . ?
C15 C16 C17 Rh2 61.2(3) . . . . ?
C21 C16 C17 Rh2 -123.5(4) . . . . ?
C14 C13 C17 C16 -2.8(5) . . . . ?
C18 C13 C17 C16 -178.0(4) . . . . ?
Rh2 C13 C17 C16 61.4(3) . . . . ?
C14 C13 C17 C22 171.7(4) . . . . ?
C18 C13 C17 C22 -3.4(7) . . . . ?
Rh2 C13 C17 C22 -124.0(4) . . . . ?
C14 C13 C17 Rh2 -64.2(3) . . . . ?
C18 C13 C17 Rh2 120.6(4) . . . . ?
C17 C13 C18 C23 89.9(6) . . . . ?
C14 C13 C18 C23 -84.3(6) . . . . ?
Rh2 C13 C18 C23 -175.8(4) . . . . ?
C13 C18 C23 C24 179.1(4) . . . . ?

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

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


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

data_sample18
_database_code_depnum_ccdc_archive 'CCDC 1953865'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1362(3)
_cell_length_b                   13.7345(5)
_cell_length_c                   22.0425(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2765.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13597
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      31.61
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.371
_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  0.554
_exptl_absorpt_correction_T_max  0.681

#==============================================================================
# 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            36115
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_theta_max         31.270
_diffrn_reflns_theta_min         2.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8327
_reflns_number_gt                7733
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0335
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0686
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8326
_refine_ls_number_parameters     346
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0329P)²+1.6679P] 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         0.98
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3158 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.33115(3) 0.37055(2) 0.36494(2) 0.02643(7) Uani 1 1 d . . . . .
Rh2 Rh 0.29270(3) 0.54256(2) 0.41449(2) 0.02689(7) Uani 1 1 d . . . . .
S1 S 0.57749(13) 0.38702(15) 0.38216(8) 0.0675(5) Uani 1 1 d . . . . .
S2 S 0.53939(12) 0.55538(11) 0.42792(6) 0.0498(3) Uani 1 1 d . . . . .
O1 O 0.6319(5) 0.3263(4) 0.4309(2) 0.0745(14) Uani 1 1 d . . . . .
O2 O 0.6676(7) 0.4073(6) 0.3344(3) 0.0651(17) Uani 0.639 1 d . . P . .
O3 O 0.5869(4) 0.5457(4) 0.48992(19) 0.0662(12) Uani 1 1 d . . . . .
O4 O 0.6067(5) 0.6342(5) 0.3949(2) 0.0856(16) Uani 1 1 d . . . . .
O6 O 0.6337(9) 0.4858(8) 0.3796(5) 0.050(3) Uani 0.361 1 d . . P . .
C1 C 0.1422(4) 0.2603(3) 0.36555(18) 0.0316(7) Uani 1 1 d . . . . .
C2 C 0.2798(5) 0.2123(3) 0.37264(19) 0.0367(8) Uani 1 1 d . . . . .
C3 C 0.3640(5) 0.2284(4) 0.3180(2) 0.0424(10) Uani 1 1 d . . . . .
C4 C 0.2792(6) 0.2898(4) 0.27910(18) 0.0411(10) Uani 1 1 d . . . . .
C5 C 0.1429(5) 0.3089(3) 0.30812(17) 0.0349(8) Uani 1 1 d . . . . .
C6A C 0.0123(5) 0.2485(4) 0.4062(2) 0.0419(10) Uani 0.67(2) 1 d . . P A 1
H6A1 H -0.0579 0.2997 0.3978 0.050 Uiso 0.67(2) 1 calc R U P A 1
H6A2 H 0.0431 0.2549 0.4481 0.050 Uiso 0.67(2) 1 calc R U P A 1
C6B C 0.0123(5) 0.2485(4) 0.4062(2) 0.0419(10) Uani 0.33(2) 1 d . . P A 2
H6B1 H -0.0312 0.3119 0.4133 0.050 Uiso 0.33(2) 1 calc R U P A 2
H6B2 H 0.0449 0.2232 0.4450 0.050 Uiso 0.33(2) 1 calc R U P A 2
C7 C 0.3265(7) 0.1513(4) 0.4257(3) 0.0556(13) Uani 1 1 d . . . . .
H7A H 0.3049 0.0841 0.4175 0.067 Uiso 1 1 calc R U . . .
H7B H 0.2746 0.1718 0.4613 0.067 Uiso 1 1 calc R U . . .
H7C H 0.4298 0.1588 0.4321 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5078(7) 0.1829(5) 0.3033(4) 0.075(2) Uani 1 1 d . . . . .
H8A H 0.5699 0.2302 0.2842 0.091 Uiso 1 1 calc R U . . .
H8B H 0.4929 0.1289 0.2764 0.091 Uiso 1 1 calc R U . . .
H8C H 0.5532 0.1604 0.3400 0.091 Uiso 1 1 calc R U . . .
C9 C 0.3214(9) 0.3190(5) 0.2159(2) 0.0691(18) Uani 1 1 d . . . . .
H9A H 0.2622 0.3730 0.2031 0.083 Uiso 1 1 calc R U . . .
H9B H 0.3062 0.2651 0.1888 0.083 Uiso 1 1 calc R U . . .
H9C H 0.4227 0.3375 0.2151 0.083 Uiso 1 1 calc R U . . .
C10 C 0.0182(6) 0.3638(4) 0.2809(2) 0.0518(12) Uani 1 1 d . . . . .
H10A H -0.0358 0.3217 0.2543 0.062 Uiso 1 1 calc R U . . .
H10B H 0.0551 0.4182 0.2584 0.062 Uiso 1 1 calc R U . . .
H10C H -0.0451 0.3867 0.3126 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2081(5) 0.6930(3) 0.40399(19) 0.0336(8) Uani 1 1 d . . . . .
C14 C 0.2498(4) 0.6786(3) 0.4663(2) 0.0346(8) Uani 1 1 d . . . . .
C15 C 0.1615(5) 0.6035(3) 0.49154(18) 0.0361(8) Uani 1 1 d . . . . .
C16 C 0.0603(4) 0.5719(3) 0.4448(2) 0.0340(8) Uani 1 1 d . . . . .
C17 C 0.0876(4) 0.6288(3) 0.39212(18) 0.0346(8) Uani 1 1 d . . . . .
C18 C 0.2711(6) 0.7671(3) 0.3617(2) 0.0468(10) Uani 1 1 d . . . . .
H18A H 0.2600 0.7439 0.3204 0.056 Uiso 1 1 calc R U . . .
H18B H 0.3750 0.7732 0.3697 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3594(6) 0.7366(4) 0.5010(3) 0.0558(14) Uani 1 1 d . . . . .
H19A H 0.4106 0.6948 0.5287 0.067 Uiso 1 1 calc R U . . .
H19B H 0.3102 0.7870 0.5233 0.067 Uiso 1 1 calc R U . . .
H19C H 0.4279 0.7655 0.4733 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1610(8) 0.5699(5) 0.5564(2) 0.0596(15) Uani 1 1 d . . . . .
H20A H 0.1081 0.6158 0.5808 0.072 Uiso 1 1 calc R U . . .
H20B H 0.2599 0.5650 0.5708 0.072 Uiso 1 1 calc R U . . .
H20C H 0.1146 0.5073 0.5590 0.072 Uiso 1 1 calc R U . . .
C21 C -0.0600(5) 0.5000(4) 0.4534(3) 0.0487(12) Uani 1 1 d . . . . .
H21A H -0.1346 0.5278 0.4787 0.058 Uiso 1 1 calc R U . . .
H21B H -0.0218 0.4424 0.4724 0.058 Uiso 1 1 calc R U . . .
H21C H -0.1011 0.4833 0.4147 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0027(6) 0.6264(4) 0.3358(2) 0.0517(12) Uani 1 1 d . . . . .
H22A H -0.0724 0.6787 0.3367 0.062 Uiso 1 1 calc R U . . .
H22B H -0.0536 0.5654 0.3334 0.062 Uiso 1 1 calc R U . . .
H22C H 0.0597 0.6336 0.3011 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2011(6) 0.8668(3) 0.3667(2) 0.0506(10) Uani 1 1 d . . . . .
H23A H 0.2106 0.8904 0.4079 0.061 Uiso 1 1 calc R U . . .
H23B H 0.0976 0.8618 0.3574 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2733(8) 0.9390(4) 0.3231(3) 0.0662(17) Uani 1 1 d . . . . .
H24A H 0.3732 0.9494 0.3350 0.079 Uiso 1 1 calc R U . . .
H24B H 0.2214 0.9998 0.3242 0.079 Uiso 1 1 calc R U . . .
H24C H 0.2708 0.9132 0.2826 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3113(5) 0.4077(3) 0.45386(16) 0.0341(8) Uani 1 1 d . . . . .
H25A H 0.3984 0.3980 0.4783 0.041 Uiso 1 1 calc R U . . .
H25B H 0.2236 0.3840 0.4738 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3412(5) 0.5065(3) 0.32631(18) 0.0351(8) Uani 1 1 d . . . . .
H26A H 0.4374 0.5264 0.3123 0.042 Uiso 1 1 calc R U . . .
H26B H 0.2651 0.5208 0.2969 0.042 Uiso 1 1 calc R U . . .
C11A C -0.0619(15) 0.1483(10) 0.3972(5) 0.051(3) Uani 0.67(2) 1 d . . P A 1
H11A H 0.0024 0.0981 0.4129 0.061 Uiso 0.67(2) 1 calc R U P A 1
H11B H -0.1515 0.1467 0.4209 0.061 Uiso 0.67(2) 1 calc R U P A 1
C12A C -0.0984(12) 0.1250(10) 0.3317(5) 0.060(3) Uani 0.67(2) 1 d . . P A 1
H12A H -0.1528 0.1779 0.3143 0.091 Uiso 0.67(2) 1 calc R U P A 1
H12B H -0.1560 0.0666 0.3300 0.091 Uiso 0.67(2) 1 calc R U P A 1
H12C H -0.0094 0.1157 0.3092 0.091 Uiso 0.67(2) 1 calc R U P A 1
C11B C -0.105(2) 0.1801(19) 0.3802(12) 0.049(5) Uani 0.33(2) 1 d . . P A 2
H11C H -0.1821 0.1729 0.4100 0.059 Uiso 0.33(2) 1 calc R U P A 2
H11D H -0.1471 0.2104 0.3445 0.059 Uiso 0.33(2) 1 calc R U P A 2
C12B C -0.051(3) 0.0816(17) 0.3632(16) 0.072(9) Uani 0.33(2) 1 d . . P A 2
H12D H 0.0165 0.0871 0.3300 0.108 Uiso 0.33(2) 1 calc R U P A 2
H12E H -0.1320 0.0416 0.3515 0.108 Uiso 0.33(2) 1 calc R U P A 2
H12F H -0.0020 0.0527 0.3973 0.108 Uiso 0.33(2) 1 calc R U P A 2


#==============================================================================
_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 C25 2.033(4) . ?
Rh1 C26 2.055(4) . ?
Rh1 C2 2.230(4) . ?
Rh1 C3 2.230(5) . ?
Rh1 C4 2.244(4) . ?
Rh1 C5 2.290(4) . ?
Rh1 S1 2.2935(12) . ?
Rh1 C1 2.296(4) . ?
Rh1 Rh2 2.6264(4) . ?
Rh2 C25 2.052(4) . ?
Rh2 C26 2.054(4) . ?
Rh2 C13 2.218(4) . ?
Rh2 C14 2.224(4) . ?
Rh2 C15 2.241(4) . ?
Rh2 C16 2.262(4) . ?
Rh2 C17 2.271(4) . ?
Rh2 S2 2.2799(11) . ?
S1 O2 1.366(6) . ?
S1 O1 1.448(5) . ?
S1 O6 1.451(11) . ?
S1 S2 2.547(2) . ?
S2 O3 1.440(4) . ?
S2 O4 1.442(6) . ?
S2 O6 1.670(9) . ?
O2 O6 1.501(11) . ?
C1 C2 1.428(6) . ?
C1 C5 1.431(6) . ?
C1 C6B 1.496(6) . ?
C1 C6A 1.496(6) . ?
C2 C3 1.446(6) . ?
C2 C7 1.500(6) . ?
C3 C4 1.430(7) . ?
C3 C8 1.491(7) . ?
C4 C5 1.424(6) . ?
C4 C9 1.501(6) . ?
C5 C10 1.492(6) . ?
C6A C11A 1.546(11) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C6B C11B 1.53(2) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 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 . ?
C13 C17 1.434(6) . ?
C13 C14 1.439(6) . ?
C13 C18 1.496(6) . ?
C14 C15 1.422(6) . ?
C14 C19 1.491(6) . ?
C15 C16 1.451(6) . ?
C15 C20 1.501(6) . ?
C16 C17 1.422(6) . ?
C16 C21 1.490(6) . ?
C17 C22 1.491(6) . ?
C18 C23 1.515(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.531(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C11A C12A 1.517(15) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C11B C12B 1.49(4) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?

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
C25 Rh1 C26 100.09(16) . . ?
C25 Rh1 C2 98.78(16) . . ?
C26 Rh1 C2 157.95(16) . . ?
C25 Rh1 C3 132.77(17) . . ?
C26 Rh1 C3 126.70(17) . . ?
C2 Rh1 C3 37.83(17) . . ?
C25 Rh1 C4 156.63(18) . . ?
C26 Rh1 C4 96.27(17) . . ?
C2 Rh1 C4 62.48(17) . . ?
C3 Rh1 C4 37.29(18) . . ?
C25 Rh1 C5 123.58(17) . . ?
C26 Rh1 C5 98.23(17) . . ?
C2 Rh1 C5 61.51(16) . . ?
C3 Rh1 C5 61.52(17) . . ?
C4 Rh1 C5 36.60(16) . . ?
C25 Rh1 S1 84.46(14) . . ?
C26 Rh1 S1 86.27(14) . . ?
C2 Rh1 S1 106.86(13) . . ?
C3 Rh1 S1 91.79(13) . . ?
C4 Rh1 S1 113.31(14) . . ?
C5 Rh1 S1 149.76(12) . . ?
C25 Rh1 C1 95.33(17) . . ?
C26 Rh1 C1 129.45(17) . . ?
C2 Rh1 C1 36.74(15) . . ?
C3 Rh1 C1 61.73(16) . . ?
C4 Rh1 C1 61.32(15) . . ?
C5 Rh1 C1 36.36(14) . . ?
S1 Rh1 C1 143.30(11) . . ?
C25 Rh1 Rh2 50.31(11) . . ?
C26 Rh1 Rh2 50.26(11) . . ?
C2 Rh1 Rh2 144.78(11) . . ?
C3 Rh1 Rh2 176.92(14) . . ?
C4 Rh1 Rh2 140.08(14) . . ?
C5 Rh1 Rh2 117.38(11) . . ?
S1 Rh1 Rh2 88.49(5) . . ?
C1 Rh1 Rh2 119.35(10) . . ?
C25 Rh2 C26 99.49(16) . . ?
C25 Rh2 C13 156.00(16) . . ?
C26 Rh2 C13 101.58(16) . . ?
C25 Rh2 C14 123.73(16) . . ?
C26 Rh2 C14 136.58(17) . . ?
C13 Rh2 C14 37.81(15) . . ?
C25 Rh2 C15 93.47(16) . . ?
C26 Rh2 C15 157.31(17) . . ?
C13 Rh2 C15 62.94(15) . . ?
C14 Rh2 C15 37.15(16) . . ?
C25 Rh2 C16 96.52(17) . . ?
C26 Rh2 C16 121.67(18) . . ?
C13 Rh2 C16 62.47(15) . . ?
C14 Rh2 C16 62.17(15) . . ?
C15 Rh2 C16 37.58(16) . . ?
C25 Rh2 C17 129.10(18) . . ?
C26 Rh2 C17 95.64(16) . . ?
C13 Rh2 C17 37.25(16) . . ?
C14 Rh2 C17 61.83(15) . . ?
C15 Rh2 C17 61.87(15) . . ?
C16 Rh2 C17 36.56(15) . . ?
C25 Rh2 S2 86.16(14) . . ?
C26 Rh2 S2 85.88(14) . . ?
C13 Rh2 S2 106.62(12) . . ?
C14 Rh2 S2 92.46(11) . . ?
C15 Rh2 S2 113.67(12) . . ?
C16 Rh2 S2 151.13(12) . . ?
C17 Rh2 S2 143.47(12) . . ?
C25 Rh2 Rh1 49.69(10) . . ?
C26 Rh2 Rh1 50.28(12) . . ?
C13 Rh2 Rh1 147.26(11) . . ?
C14 Rh2 Rh1 172.99(12) . . ?
C15 Rh2 Rh1 136.27(12) . . ?
C16 Rh2 Rh1 114.12(11) . . ?
C17 Rh2 Rh1 119.29(11) . . ?
S2 Rh2 Rh1 89.50(4) . . ?
O2 S1 O1 118.9(4) . . ?
O2 S1 O6 64.3(5) . . ?
O1 S1 O6 116.4(5) . . ?
O2 S1 Rh1 119.0(3) . . ?
O1 S1 Rh1 113.8(2) . . ?
O6 S1 Rh1 115.6(4) . . ?
O2 S1 S2 101.7(3) . . ?
O1 S1 S2 106.0(2) . . ?
O6 S1 S2 38.3(4) . . ?
Rh1 S1 S2 91.20(6) . . ?
O3 S2 O4 114.8(3) . . ?
O3 S2 O6 113.4(4) . . ?
O4 S2 O6 83.6(5) . . ?
O3 S2 Rh2 114.45(19) . . ?
O4 S2 Rh2 114.5(2) . . ?
O6 S2 Rh2 112.5(3) . . ?
O3 S2 S1 104.5(2) . . ?
O4 S2 S1 115.0(3) . . ?
O6 S2 S1 32.6(4) . . ?
Rh2 S2 S1 90.78(5) . . ?
S1 O2 O6 60.6(5) . . ?
S1 O6 O2 55.1(4) . . ?
S1 O6 S2 109.2(6) . . ?
O2 O6 S2 160.3(6) . . ?
C2 C1 C5 107.9(4) . . ?
C2 C1 C6B 125.6(4) . . ?
C5 C1 C6B 125.8(4) . . ?
C2 C1 C6A 125.6(4) . . ?
C5 C1 C6A 125.8(4) . . ?
C2 C1 Rh1 69.1(2) . . ?
C5 C1 Rh1 71.6(2) . . ?
C6B C1 Rh1 132.2(3) . . ?
C6A C1 Rh1 132.2(3) . . ?
C1 C2 C3 107.9(4) . . ?
C1 C2 C7 126.4(4) . . ?
C3 C2 C7 125.7(5) . . ?
C1 C2 Rh1 74.2(2) . . ?
C3 C2 Rh1 71.1(3) . . ?
C7 C2 Rh1 123.0(3) . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 C8 126.4(5) . . ?
C2 C3 C8 125.8(5) . . ?
C4 C3 Rh1 71.9(2) . . ?
C2 C3 Rh1 71.1(2) . . ?
C8 C3 Rh1 125.9(4) . . ?
C5 C4 C3 108.2(4) . . ?
C5 C4 C9 126.3(5) . . ?
C3 C4 C9 125.1(5) . . ?
C5 C4 Rh1 73.5(2) . . ?
C3 C4 Rh1 70.8(2) . . ?
C9 C4 Rh1 126.7(4) . . ?
C4 C5 C1 108.4(4) . . ?
C4 C5 C10 125.5(4) . . ?
C1 C5 C10 126.0(4) . . ?
C4 C5 Rh1 69.9(2) . . ?
C1 C5 Rh1 72.1(2) . . ?
C10 C5 Rh1 127.3(3) . . ?
C1 C6A C11A 111.6(5) . . ?
C1 C6A H6A1 109.3 . . ?
C11A C6A H6A1 109.3 . . ?
C1 C6A H6A2 109.3 . . ?
C11A C6A H6A2 109.3 . . ?
H6A1 C6A H6A2 108.0 . . ?
C1 C6B C11B 113.3(8) . . ?
C1 C6B H6B1 108.9 . . ?
C11B C6B H6B1 108.9 . . ?
C1 C6B H6B2 108.9 . . ?
C11B C6B H6B2 108.9 . . ?
H6B1 C6B H6B2 107.7 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C13 C14 107.0(4) . . ?
C17 C13 C18 126.8(4) . . ?
C14 C13 C18 126.0(4) . . ?
C17 C13 Rh2 73.4(2) . . ?
C14 C13 Rh2 71.3(2) . . ?
C18 C13 Rh2 124.4(3) . . ?
C15 C14 C13 108.9(4) . . ?
C15 C14 C19 124.6(4) . . ?
C13 C14 C19 126.4(5) . . ?
C15 C14 Rh2 72.1(2) . . ?
C13 C14 Rh2 70.9(2) . . ?
C19 C14 Rh2 126.4(3) . . ?
C14 C15 C16 107.5(4) . . ?
C14 C15 C20 126.6(5) . . ?
C16 C15 C20 125.6(5) . . ?
C14 C15 Rh2 70.8(2) . . ?
C16 C15 Rh2 72.0(2) . . ?
C20 C15 Rh2 127.5(3) . . ?
C17 C16 C15 107.7(4) . . ?
C17 C16 C21 126.7(4) . . ?
C15 C16 C21 125.3(4) . . ?
C17 C16 Rh2 72.1(2) . . ?
C15 C16 Rh2 70.4(2) . . ?
C21 C16 Rh2 127.7(3) . . ?
C16 C17 C13 108.9(4) . . ?
C16 C17 C22 124.8(4) . . ?
C13 C17 C22 126.2(4) . . ?
C16 C17 Rh2 71.4(2) . . ?
C13 C17 Rh2 69.4(2) . . ?
C22 C17 Rh2 128.8(3) . . ?
C13 C18 C23 114.0(4) . . ?
C13 C18 H18A 108.7 . . ?
C23 C18 H18A 108.7 . . ?
C13 C18 H18B 108.7 . . ?
C23 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.0(5) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 80.01(14) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.46(14) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?
C12A C11A C6A 114.0(10) . . ?
C12A C11A H11A 108.8 . . ?
C6A C11A H11A 108.8 . . ?
C12A C11A H11B 108.8 . . ?
C6A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C12B C11B C6B 115(2) . . ?
C12B C11B H11C 108.6 . . ?
C6B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
C6B C11B H11D 108.6 . . ?
H11C C11B H11D 107.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

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 -107.4(6) . . . . ?
Rh1 S1 O2 O6 106.4(5) . . . . ?
S2 S1 O2 O6 8.4(5) . . . . ?
O1 S1 O6 O2 111.0(5) . . . . ?
Rh1 S1 O6 O2 -111.4(4) . . . . ?
S2 S1 O6 O2 -166.6(8) . . . . ?
O2 S1 O6 S2 166.6(8) . . . . ?
O1 S1 O6 S2 -82.4(6) . . . . ?
Rh1 S1 O6 S2 55.2(7) . . . . ?
S1 O2 O6 S2 -40(3) . . . . ?
O3 S2 O6 S1 80.3(6) . . . . ?
O4 S2 O6 S1 -165.4(6) . . . . ?
Rh2 S2 O6 S1 -51.6(7) . . . . ?
O3 S2 O6 O2 115(3) . . . . ?
O4 S2 O6 O2 -131(3) . . . . ?
Rh2 S2 O6 O2 -17(3) . . . . ?
S1 S2 O6 O2 34(2) . . . . ?
C5 C1 C2 C3 -2.2(5) . . . . ?
C6B C1 C2 C3 168.8(4) . . . . ?
C6A C1 C2 C3 168.8(4) . . . . ?
Rh1 C1 C2 C3 -63.6(3) . . . . ?
C5 C1 C2 C7 -179.0(4) . . . . ?
C6B C1 C2 C7 -8.0(7) . . . . ?
C6A C1 C2 C7 -8.0(7) . . . . ?
Rh1 C1 C2 C7 119.6(5) . . . . ?
C5 C1 C2 Rh1 61.4(3) . . . . ?
C6B C1 C2 Rh1 -127.6(4) . . . . ?
C6A C1 C2 Rh1 -127.6(4) . . . . ?
C1 C2 C3 C4 2.5(5) . . . . ?
C7 C2 C3 C4 179.4(4) . . . . ?
Rh1 C2 C3 C4 -63.1(3) . . . . ?
C1 C2 C3 C8 -173.3(5) . . . . ?
C7 C2 C3 C8 3.6(8) . . . . ?
Rh1 C2 C3 C8 121.1(5) . . . . ?
C1 C2 C3 Rh1 65.6(3) . . . . ?
C7 C2 C3 Rh1 -117.5(5) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C8 C3 C4 C5 173.9(5) . . . . ?
Rh1 C3 C4 C5 -64.4(3) . . . . ?
C2 C3 C4 C9 -175.6(5) . . . . ?
C8 C3 C4 C9 0.2(8) . . . . ?
Rh1 C3 C4 C9 121.9(5) . . . . ?
C2 C3 C4 Rh1 62.5(3) . . . . ?
C8 C3 C4 Rh1 -121.7(6) . . . . ?
C3 C4 C5 C1 0.5(5) . . . . ?
C9 C4 C5 C1 174.1(5) . . . . ?
Rh1 C4 C5 C1 -62.2(3) . . . . ?
C3 C4 C5 C10 -175.1(4) . . . . ?
C9 C4 C5 C10 -1.5(8) . . . . ?
Rh1 C4 C5 C10 122.2(4) . . . . ?
C3 C4 C5 Rh1 62.7(3) . . . . ?
C9 C4 C5 Rh1 -123.7(5) . . . . ?
C2 C1 C5 C4 1.0(5) . . . . ?
C6B C1 C5 C4 -170.0(4) . . . . ?
C6A C1 C5 C4 -170.0(4) . . . . ?
Rh1 C1 C5 C4 60.8(3) . . . . ?
C2 C1 C5 C10 176.7(4) . . . . ?
C6B C1 C5 C10 5.7(7) . . . . ?
C6A C1 C5 C10 5.7(7) . . . . ?
Rh1 C1 C5 C10 -123.5(4) . . . . ?
C2 C1 C5 Rh1 -59.8(3) . . . . ?
C6B C1 C5 Rh1 129.2(4) . . . . ?
C6A C1 C5 Rh1 129.2(4) . . . . ?
C2 C1 C6A C11A -72.7(8) . . . . ?
C5 C1 C6A C11A 96.7(8) . . . . ?
Rh1 C1 C6A C11A -166.0(7) . . . . ?
C2 C1 C6B C11B -101.0(14) . . . . ?
C5 C1 C6B C11B 68.5(14) . . . . ?
Rh1 C1 C6B C11B 165.8(14) . . . . ?
C17 C13 C14 C15 2.9(5) . . . . ?
C18 C13 C14 C15 178.1(4) . . . . ?
Rh2 C13 C14 C15 -62.4(3) . . . . ?
C17 C13 C14 C19 -173.1(4) . . . . ?
C18 C13 C14 C19 2.2(7) . . . . ?
Rh2 C13 C14 C19 121.7(4) . . . . ?
C17 C13 C14 Rh2 65.3(3) . . . . ?
C18 C13 C14 Rh2 -119.5(4) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C19 C14 C15 C16 174.5(4) . . . . ?
Rh2 C14 C15 C16 -63.1(3) . . . . ?
C13 C14 C15 C20 -175.4(4) . . . . ?
C19 C14 C15 C20 0.6(7) . . . . ?
Rh2 C14 C15 C20 122.9(5) . . . . ?
C13 C14 C15 Rh2 61.6(3) . . . . ?
C19 C14 C15 Rh2 -122.4(4) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C20 C15 C16 C17 173.5(4) . . . . ?
Rh2 C15 C16 C17 -62.8(3) . . . . ?
C14 C15 C16 C21 -174.8(4) . . . . ?
C20 C15 C16 C21 -0.7(7) . . . . ?
Rh2 C15 C16 C21 122.9(4) . . . . ?
C14 C15 C16 Rh2 62.3(3) . . . . ?
C20 C15 C16 Rh2 -123.7(5) . . . . ?
C15 C16 C17 C13 2.3(5) . . . . ?
C21 C16 C17 C13 176.4(4) . . . . ?
Rh2 C16 C17 C13 -59.4(3) . . . . ?
C15 C16 C17 C22 -173.5(4) . . . . ?
C21 C16 C17 C22 0.7(7) . . . . ?
Rh2 C16 C17 C22 124.8(5) . . . . ?
C15 C16 C17 Rh2 61.7(3) . . . . ?
C21 C16 C17 Rh2 -124.1(4) . . . . ?
C14 C13 C17 C16 -3.2(5) . . . . ?
C18 C13 C17 C16 -178.4(4) . . . . ?
Rh2 C13 C17 C16 60.7(3) . . . . ?
C14 C13 C17 C22 172.5(4) . . . . ?
C18 C13 C17 C22 -2.7(7) . . . . ?
Rh2 C13 C17 C22 -123.6(5) . . . . ?
C14 C13 C17 Rh2 -63.9(3) . . . . ?
C18 C13 C17 Rh2 120.9(4) . . . . ?
C17 C13 C18 C23 90.0(6) . . . . ?
C14 C13 C18 C23 -84.3(6) . . . . ?
Rh2 C13 C18 C23 -175.4(4) . . . . ?
C13 C18 C23 C24 178.8(4) . . . . ?
C1 C6A C11A C12A -52.0(15) . . . . ?
C1 C6B C11B C12B 55(3) . . . . ?

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

#==============================================================================
# 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_sample15
_database_code_depnum_ccdc_archive 'CCDC 1953862'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1909(2)
_cell_length_b                   13.7781(5)
_cell_length_c                   21.9247(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2776.39(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11647
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      31.41
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.366
_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  0.548
_exptl_absorpt_correction_T_max  0.682

#==============================================================================
# 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            33844
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_theta_max         31.289
_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8234
_reflns_number_gt                7520
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.867
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# 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          0.0344
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0635
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8234
_refine_ls_number_parameters     355
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0222P)²+1.7520P] 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         0.84
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.041(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.66542(3) 0.37082(2) 0.63508(2) 0.03142(7) Uani 1 1 d . . . . .
Rh2 Rh 0.69780(3) 0.54327(2) 0.58579(2) 0.03039(7) Uani 1 1 d . . . . .
S1 S 0.41743(12) 0.37039(13) 0.62482(9) 0.0727(5) Uani 1 1 d . . . . .
S2 S 0.45420(12) 0.56689(11) 0.57326(8) 0.0651(4) Uani 1 1 d . . . . .
O1 O 0.3722(5) 0.3092(5) 0.5740(2) 0.1004(19) Uani 1 1 d . . . . .
O2 O 0.3271(11) 0.3865(13) 0.6590(7) 0.084(5) Uani 0.3097 1 d . . P . .
O3 O 0.4003(5) 0.5509(5) 0.5163(3) 0.0686(15) Uani 0.7499 1 d . . P . .
O4 O 0.3976(5) 0.6494(5) 0.6041(2) 0.0921(18) Uani 0.9925 1 d . . P . .
O5 O 0.3859(12) 0.4515(12) 0.5551(7) 0.054(4) Uani 0.2501 1 d . . P . .
O6 O 0.3653(5) 0.4867(5) 0.6221(3) 0.0627(16) Uani 0.6978 1 d . . P . .
C1 C 0.8584(4) 0.2627(3) 0.63334(18) 0.0344(7) Uani 1 1 d . . . . .
C2 C 0.7219(5) 0.2134(3) 0.6279(2) 0.0404(9) Uani 1 1 d . . . . .
C3 C 0.6431(5) 0.2288(4) 0.6838(2) 0.0455(10) Uani 1 1 d . . . . .
C4 C 0.7269(5) 0.2918(4) 0.72124(19) 0.0469(11) Uani 1 1 d . . . . .
C5 C 0.8592(5) 0.3125(3) 0.69015(18) 0.0393(9) Uani 1 1 d . . . . .
C6A C 0.9865(5) 0.2499(4) 0.5918(2) 0.0442(10) Uani 0.66(3) 1 d . . P A 1
H6A1 H 1.0569 0.3009 0.5996 0.053 Uiso 0.66(3) 1 calc R U P A 1
H6A2 H 0.9548 0.2556 0.5497 0.053 Uiso 0.66(3) 1 calc R U P A 1
C6B C 0.9865(5) 0.2499(4) 0.5918(2) 0.0442(10) Uani 0.34(3) 1 d . . P A 2
H6B1 H 1.0337 0.3121 0.5856 0.053 Uiso 0.34(3) 1 calc R U P A 2
H6B2 H 0.9532 0.2267 0.5524 0.053 Uiso 0.34(3) 1 calc R U P A 2
C7 C 0.6757(7) 0.1512(4) 0.5757(2) 0.0619(13) Uani 1 1 d . . . . .
H7A H 0.5719 0.1546 0.5712 0.074 Uiso 1 1 calc R U . . .
H7B H 0.7040 0.0852 0.5833 0.074 Uiso 1 1 calc R U . . .
H7C H 0.7214 0.1737 0.5390 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5030(7) 0.1798(5) 0.7009(3) 0.077(2) Uani 1 1 d . . . . .
H8A H 0.4369 0.2269 0.7175 0.093 Uiso 1 1 calc R U . . .
H8B H 0.5220 0.1306 0.7309 0.093 Uiso 1 1 calc R U . . .
H8C H 0.4607 0.1506 0.6654 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6888(8) 0.3215(5) 0.7853(2) 0.0753(19) Uani 1 1 d . . . . .
H9A H 0.7148 0.2704 0.8130 0.090 Uiso 1 1 calc R U . . .
H9B H 0.5861 0.3336 0.7880 0.090 Uiso 1 1 calc R U . . .
H9C H 0.7411 0.3794 0.7958 0.090 Uiso 1 1 calc R U . . .
C10 C 0.9843(6) 0.3680(4) 0.7165(2) 0.0585(13) Uani 1 1 d . . . . .
H10A H 1.0438 0.3927 0.6840 0.070 Uiso 1 1 calc R U . . .
H10B H 1.0413 0.3258 0.7418 0.070 Uiso 1 1 calc R U . . .
H10C H 0.9481 0.4211 0.7404 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7849(5) 0.6928(3) 0.5959(2) 0.0386(8) Uani 1 1 d . . . . .
C14 C 0.7426(4) 0.6784(3) 0.53293(19) 0.0385(9) Uani 1 1 d . . . . .
C15 C 0.8289(4) 0.6035(3) 0.50808(17) 0.0377(8) Uani 1 1 d . . . . .
C16 C 0.9298(4) 0.5724(3) 0.55461(19) 0.0354(8) Uani 1 1 d . . . . .
C17 C 0.9040(4) 0.6287(3) 0.60763(18) 0.0372(8) Uani 1 1 d . . . . .
C18 C 0.7242(6) 0.7671(4) 0.6390(3) 0.0545(12) Uani 1 1 d . . . . .
H18A H 0.7357 0.7436 0.6804 0.065 Uiso 1 1 calc R U . . .
H18B H 0.6208 0.7740 0.6313 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6354(6) 0.7380(4) 0.4981(3) 0.0608(14) Uani 1 1 d . . . . .
H19A H 0.5773 0.6964 0.4728 0.073 Uiso 1 1 calc R U . . .
H19B H 0.6864 0.7839 0.4730 0.073 Uiso 1 1 calc R U . . .
H19C H 0.5736 0.7722 0.5261 0.073 Uiso 1 1 calc R U . . .
C20 C 0.8298(8) 0.5709(5) 0.4427(2) 0.0671(16) Uani 1 1 d . . . . .
H20A H 0.8860 0.6155 0.4187 0.081 Uiso 1 1 calc R U . . .
H20B H 0.7318 0.5690 0.4275 0.081 Uiso 1 1 calc R U . . .
H20C H 0.8720 0.5073 0.4400 0.081 Uiso 1 1 calc R U . . .
C21 C 1.0486(5) 0.4999(4) 0.5452(3) 0.0534(12) Uani 1 1 d . . . . .
H21A H 1.0903 0.4828 0.5839 0.064 Uiso 1 1 calc R U . . .
H21B H 1.1225 0.5274 0.5195 0.064 Uiso 1 1 calc R U . . .
H21C H 1.0094 0.4428 0.5261 0.064 Uiso 1 1 calc R U . . .
C22 C 0.9953(6) 0.6271(4) 0.6639(2) 0.0564(12) Uani 1 1 d . . . . .
H22A H 0.9346 0.6372 0.6990 0.068 Uiso 1 1 calc R U . . .
H22B H 1.0668 0.6778 0.6618 0.068 Uiso 1 1 calc R U . . .
H22C H 1.0433 0.5655 0.6673 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7950(7) 0.8663(3) 0.6341(3) 0.0596(12) Uani 1 1 d . . . . .
H23A H 0.7845 0.8904 0.5927 0.072 Uiso 1 1 calc R U . . .
H23B H 0.8981 0.8606 0.6428 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7260(9) 0.9380(4) 0.6784(3) 0.080(2) Uani 1 1 d . . . . .
H24A H 0.7228 0.9098 0.7184 0.096 Uiso 1 1 calc R U . . .
H24B H 0.6290 0.9530 0.6652 0.096 Uiso 1 1 calc R U . . .
H24C H 0.7829 0.9964 0.6795 0.096 Uiso 1 1 calc R U . . .
C25 C 0.6765(5) 0.4087(3) 0.54632(17) 0.0397(9) Uani 1 1 d . . . . .
H25A H 0.5877 0.3989 0.5232 0.048 Uiso 1 1 calc R U . . .
H25B H 0.7618 0.3855 0.5247 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6523(6) 0.5059(3) 0.67425(19) 0.0441(10) Uani 1 1 d . . . . .
H26A H 0.5565 0.5244 0.6887 0.053 Uiso 1 1 calc R U . . .
H26B H 0.7281 0.5208 0.7036 0.053 Uiso 1 1 calc R U . . .
C11A C 1.0582(18) 0.1514(12) 0.6013(6) 0.056(3) Uani 0.66(3) 1 d . . P A 1
H11A H 1.1444 0.1478 0.5759 0.068 Uiso 0.66(3) 1 calc R U P A 1
H11B H 0.9917 0.1012 0.5878 0.068 Uiso 0.66(3) 1 calc R U P A 1
C12A C 1.1015(13) 0.1309(11) 0.6672(4) 0.066(3) Uani 0.66(3) 1 d . . P A 1
H12A H 1.1571 0.1845 0.6827 0.099 Uiso 0.66(3) 1 calc R U P A 1
H12B H 1.1590 0.0729 0.6688 0.099 Uiso 0.66(3) 1 calc R U P A 1
H12C H 1.0155 0.1226 0.6915 0.099 Uiso 0.66(3) 1 calc R U P A 1
C11B C 1.098(3) 0.177(2) 0.6187(15) 0.055(6) Uani 0.34(3) 1 d . . P A 2
H11C H 1.1753 0.1690 0.5892 0.066 Uiso 0.34(3) 1 calc R U P A 2
H11D H 1.1401 0.2063 0.6547 0.066 Uiso 0.34(3) 1 calc R U P A 2
C12B C 1.047(3) 0.082(2) 0.6353(19) 0.092(14) Uani 0.34(3) 1 d . . P A 2
H12D H 0.9798 0.0869 0.6686 0.138 Uiso 0.34(3) 1 calc R U P A 2
H12E H 1.1286 0.0426 0.6475 0.138 Uiso 0.34(3) 1 calc R U P A 2
H12F H 0.9999 0.0523 0.6010 0.138 Uiso 0.34(3) 1 calc R U P A 2


#==============================================================================
_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 C25 2.018(4) . ?
Rh1 C26 2.053(5) . ?
Rh1 C2 2.236(4) . ?
Rh1 C3 2.239(4) . ?
Rh1 C4 2.253(4) . ?
Rh1 S1 2.2904(12) . ?
Rh1 C5 2.297(4) . ?
Rh1 C1 2.316(4) . ?
Rh1 Rh2 2.6271(4) . ?
Rh2 C26 2.050(4) . ?
Rh2 C25 2.055(4) . ?
Rh2 C13 2.221(4) . ?
Rh2 C14 2.231(4) . ?
Rh2 C15 2.246(4) . ?
Rh2 C16 2.275(4) . ?
Rh2 S2 2.2791(11) . ?
Rh2 C17 2.281(4) . ?
S1 O2 1.141(11) . ?
S1 O1 1.458(6) . ?
S1 O6 1.674(6) . ?
S1 O5 1.915(15) . ?
S2 O3 1.361(6) . ?
S2 O4 1.421(6) . ?
S2 O6 1.742(5) . ?
S2 O5 1.755(16) . ?
O2 O6 1.639(18) . ?
O3 O5 1.618(17) . ?
O5 O6 1.558(17) . ?
C1 C5 1.422(6) . ?
C1 C2 1.432(6) . ?
C1 C6B 1.499(6) . ?
C1 C6A 1.499(6) . ?
C2 C3 1.440(6) . ?
C2 C7 1.492(6) . ?
C3 C4 1.420(7) . ?
C3 C8 1.501(7) . ?
C4 C5 1.423(6) . ?
C4 C9 1.504(6) . ?
C5 C10 1.497(7) . ?
C6A C11A 1.523(14) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C6B C11B 1.55(3) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 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 . ?
C13 C17 1.429(6) . ?
C13 C14 1.448(6) . ?
C13 C18 1.502(6) . ?
C14 C15 1.411(6) . ?
C14 C19 1.494(6) . ?
C15 C16 1.443(6) . ?
C15 C20 1.503(6) . ?
C16 C17 1.417(6) . ?
C16 C21 1.495(6) . ?
C17 C22 1.493(6) . ?
C18 C23 1.517(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.524(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C11A C12A 1.525(16) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C11B C12B 1.44(4) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?

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
C25 Rh1 C26 99.90(17) . . ?
C25 Rh1 C2 99.89(17) . . ?
C26 Rh1 C2 157.26(17) . . ?
C25 Rh1 C3 133.74(17) . . ?
C26 Rh1 C3 125.94(16) . . ?
C2 Rh1 C3 37.54(16) . . ?
C25 Rh1 C4 157.14(19) . . ?
C26 Rh1 C4 95.87(18) . . ?
C2 Rh1 C4 62.06(17) . . ?
C3 Rh1 C4 36.87(18) . . ?
C25 Rh1 S1 87.48(15) . . ?
C26 Rh1 S1 89.15(16) . . ?
C2 Rh1 S1 102.80(12) . . ?
C3 Rh1 S1 87.32(13) . . ?
C4 Rh1 S1 109.31(14) . . ?
C25 Rh1 C5 123.96(18) . . ?
C26 Rh1 C5 98.21(18) . . ?
C2 Rh1 C5 61.14(16) . . ?
C3 Rh1 C5 60.95(17) . . ?
C4 Rh1 C5 36.44(16) . . ?
S1 Rh1 C5 145.32(12) . . ?
C25 Rh1 C1 96.43(17) . . ?
C26 Rh1 C1 129.39(18) . . ?
C2 Rh1 C1 36.61(14) . . ?
C3 Rh1 C1 61.08(15) . . ?
C4 Rh1 C1 60.72(15) . . ?
S1 Rh1 C1 139.35(11) . . ?
C5 Rh1 C1 35.90(14) . . ?
C25 Rh1 Rh2 50.46(12) . . ?
C26 Rh1 Rh2 50.13(11) . . ?
C2 Rh1 Rh2 145.31(11) . . ?
C3 Rh1 Rh2 175.65(13) . . ?
C4 Rh1 Rh2 138.94(14) . . ?
S1 Rh1 Rh2 94.28(4) . . ?
C5 Rh1 Rh2 116.42(12) . . ?
C1 Rh1 Rh2 119.21(10) . . ?
C26 Rh2 C25 98.77(17) . . ?
C26 Rh2 C13 102.25(18) . . ?
C25 Rh2 C13 155.90(17) . . ?
C26 Rh2 C14 137.63(18) . . ?
C25 Rh2 C14 123.46(16) . . ?
C13 Rh2 C14 37.95(16) . . ?
C26 Rh2 C15 156.94(18) . . ?
C25 Rh2 C15 93.72(16) . . ?
C13 Rh2 C15 62.59(15) . . ?
C14 Rh2 C15 36.74(16) . . ?
C26 Rh2 C16 121.32(19) . . ?
C25 Rh2 C16 97.02(17) . . ?
C13 Rh2 C16 61.84(15) . . ?
C14 Rh2 C16 61.53(15) . . ?
C15 Rh2 C16 37.23(14) . . ?
C26 Rh2 S2 87.11(15) . . ?
C25 Rh2 S2 89.11(15) . . ?
C13 Rh2 S2 103.52(11) . . ?
C14 Rh2 S2 89.98(11) . . ?
C15 Rh2 S2 112.52(11) . . ?
C16 Rh2 S2 149.24(11) . . ?
C26 Rh2 C17 95.76(18) . . ?
C25 Rh2 C17 129.26(18) . . ?
C13 Rh2 C17 36.99(16) . . ?
C14 Rh2 C17 61.66(15) . . ?
C15 Rh2 C17 61.51(15) . . ?
C16 Rh2 C17 36.24(15) . . ?
S2 Rh2 C17 140.14(13) . . ?
C26 Rh2 Rh1 50.24(13) . . ?
C25 Rh2 Rh1 49.21(10) . . ?
C13 Rh2 Rh1 146.99(11) . . ?
C14 Rh2 Rh1 171.55(12) . . ?
C15 Rh2 Rh1 134.98(11) . . ?
C16 Rh2 Rh1 112.93(10) . . ?
S2 Rh2 Rh1 93.87(4) . . ?
C17 Rh2 Rh1 118.31(11) . . ?
O2 S1 O1 114.1(8) . . ?
O2 S1 O6 68.2(9) . . ?
O1 S1 O6 116.4(4) . . ?
O2 S1 O5 107.5(10) . . ?
O1 S1 O5 71.6(5) . . ?
O6 S1 O5 50.9(6) . . ?
O2 S1 Rh1 131.2(7) . . ?
O1 S1 Rh1 111.1(2) . . ?
O6 S1 Rh1 106.62(18) . . ?
O5 S1 Rh1 103.2(3) . . ?
O3 S2 O4 115.6(3) . . ?
O3 S2 O6 106.9(3) . . ?
O4 S2 O6 92.5(3) . . ?
O3 S2 O5 61.0(5) . . ?
O4 S2 O5 134.5(5) . . ?
O6 S2 O5 52.9(5) . . ?
O3 S2 Rh2 116.4(2) . . ?
O4 S2 Rh2 114.6(2) . . ?
O6 S2 Rh2 107.24(17) . . ?
O5 S2 Rh2 104.4(4) . . ?
S1 O2 O6 71.6(8) . . ?
S2 O3 O5 71.6(6) . . ?
O6 O5 O3 104.0(11) . . ?
O6 O5 S2 63.1(7) . . ?
O3 O5 S2 47.4(5) . . ?
O6 O5 S1 56.5(5) . . ?
O3 O5 S1 154.3(9) . . ?
S2 O5 S1 107.1(7) . . ?
O5 O6 O2 103.2(9) . . ?
O5 O6 S1 72.6(7) . . ?
O2 O6 S1 40.3(5) . . ?
O5 O6 S2 63.9(6) . . ?
O2 O6 S2 159.8(6) . . ?
S1 O6 S2 119.6(3) . . ?
C5 C1 C2 107.8(4) . . ?
C5 C1 C6B 125.8(4) . . ?
C2 C1 C6B 125.6(4) . . ?
C5 C1 C6A 125.8(4) . . ?
C2 C1 C6A 125.6(4) . . ?
C5 C1 Rh1 71.3(2) . . ?
C2 C1 Rh1 68.6(2) . . ?
C6B C1 Rh1 133.4(3) . . ?
C6A C1 Rh1 133.4(3) . . ?
C1 C2 C3 107.5(4) . . ?
C1 C2 C7 125.9(4) . . ?
C3 C2 C7 126.5(4) . . ?
C1 C2 Rh1 74.7(2) . . ?
C3 C2 Rh1 71.3(3) . . ?
C7 C2 Rh1 123.0(3) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 C8 126.5(5) . . ?
C2 C3 C8 125.3(5) . . ?
C4 C3 Rh1 72.1(3) . . ?
C2 C3 Rh1 71.1(2) . . ?
C8 C3 Rh1 126.2(4) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 C9 125.4(5) . . ?
C5 C4 C9 126.3(5) . . ?
C3 C4 Rh1 71.0(2) . . ?
C5 C4 Rh1 73.5(2) . . ?
C9 C4 Rh1 126.4(4) . . ?
C1 C5 C4 108.6(4) . . ?
C1 C5 C10 126.0(4) . . ?
C4 C5 C10 125.1(4) . . ?
C1 C5 Rh1 72.8(2) . . ?
C4 C5 Rh1 70.1(2) . . ?
C10 C5 Rh1 128.3(3) . . ?
C1 C6A C11A 111.2(6) . . ?
C1 C6A H6A1 109.4 . . ?
C11A C6A H6A1 109.4 . . ?
C1 C6A H6A2 109.4 . . ?
C11A C6A H6A2 109.4 . . ?
H6A1 C6A H6A2 108.0 . . ?
C1 C6B C11B 111.3(10) . . ?
C1 C6B H6B1 109.4 . . ?
C11B C6B H6B1 109.4 . . ?
C1 C6B H6B2 109.4 . . ?
C11B C6B H6B2 109.4 . . ?
H6B1 C6B H6B2 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 . . ?
C17 C13 C14 107.0(4) . . ?
C17 C13 C18 126.3(4) . . ?
C14 C13 C18 126.4(4) . . ?
C17 C13 Rh2 73.8(2) . . ?
C14 C13 Rh2 71.4(2) . . ?
C18 C13 Rh2 124.1(3) . . ?
C15 C14 C13 108.5(3) . . ?
C15 C14 C19 125.2(4) . . ?
C13 C14 C19 126.1(5) . . ?
C15 C14 Rh2 72.2(2) . . ?
C13 C14 Rh2 70.7(2) . . ?
C19 C14 Rh2 127.1(3) . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 C20 126.1(4) . . ?
C16 C15 C20 125.7(4) . . ?
C14 C15 Rh2 71.1(2) . . ?
C16 C15 Rh2 72.5(2) . . ?
C20 C15 Rh2 128.1(3) . . ?
C17 C16 C15 108.1(3) . . ?
C17 C16 C21 127.0(4) . . ?
C15 C16 C21 124.7(4) . . ?
C17 C16 Rh2 72.1(2) . . ?
C15 C16 Rh2 70.3(2) . . ?
C21 C16 Rh2 127.5(3) . . ?
C16 C17 C13 108.6(3) . . ?
C16 C17 C22 125.2(4) . . ?
C13 C17 C22 126.0(4) . . ?
C16 C17 Rh2 71.6(2) . . ?
C13 C17 Rh2 69.2(2) . . ?
C22 C17 Rh2 129.3(3) . . ?
C13 C18 C23 114.2(4) . . ?
C13 C18 H18A 108.7 . . ?
C23 C18 H18A 108.7 . . ?
C13 C18 H18B 108.7 . . ?
C23 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.1(5) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 80.33(14) . . ?
Rh1 C25 H25A 115.2 . . ?
Rh2 C25 H25A 115.2 . . ?
Rh1 C25 H25B 115.2 . . ?
Rh2 C25 H25B 115.2 . . ?
H25A C25 H25B 112.2 . . ?
Rh2 C26 Rh1 79.63(15) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.3 . . ?
C6A C11A C12A 114.0(12) . . ?
C6A C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
C6A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C12B C11B C6B 118(3) . . ?
C12B C11B H11C 107.7 . . ?
C6B C11B H11C 107.7 . . ?
C12B C11B H11D 107.7 . . ?
C6B C11B H11D 107.7 . . ?
H11C C11B H11D 107.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

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 -110.3(6) . . . . ?
O5 S1 O2 O6 -33.0(7) . . . . ?
Rh1 S1 O2 O6 93.4(9) . . . . ?
O4 S2 O3 O5 -128.6(6) . . . . ?
O6 S2 O3 O5 -27.3(6) . . . . ?
Rh2 S2 O3 O5 92.5(5) . . . . ?
S2 O3 O5 O6 30.4(5) . . . . ?
S2 O3 O5 S1 -7(2) . . . . ?
O3 S2 O5 O6 -146.6(6) . . . . ?
O4 S2 O5 O6 -48.1(8) . . . . ?
Rh2 S2 O5 O6 100.9(4) . . . . ?
O4 S2 O5 O3 98.5(7) . . . . ?
O6 S2 O5 O3 146.6(6) . . . . ?
Rh2 S2 O5 O3 -112.5(3) . . . . ?
O3 S2 O5 S1 176.8(9) . . . . ?
O4 S2 O5 S1 -84.7(7) . . . . ?
O6 S2 O5 S1 -36.6(4) . . . . ?
Rh2 S2 O5 S1 64.3(7) . . . . ?
O3 O5 O6 O2 172.0(6) . . . . ?
S2 O5 O6 O2 -163.3(5) . . . . ?
S1 O5 O6 O2 -26.4(5) . . . . ?
O3 O5 O6 S1 -161.6(6) . . . . ?
S2 O5 O6 S1 -136.9(3) . . . . ?
O3 O5 O6 S2 -24.7(4) . . . . ?
S1 O5 O6 S2 136.9(3) . . . . ?
S1 O2 O6 O5 41.0(8) . . . . ?
S1 O2 O6 S2 -7(2) . . . . ?
O2 S1 O6 O5 -138.0(9) . . . . ?
O1 S1 O6 O5 -31.0(6) . . . . ?
Rh1 S1 O6 O5 93.6(5) . . . . ?
O1 S1 O6 O2 107.0(8) . . . . ?
O5 S1 O6 O2 138.0(9) . . . . ?
Rh1 S1 O6 O2 -128.4(8) . . . . ?
O2 S1 O6 S2 177.1(9) . . . . ?
O1 S1 O6 S2 -75.9(4) . . . . ?
O5 S1 O6 S2 -44.9(5) . . . . ?
Rh1 S1 O6 S2 48.7(4) . . . . ?
O3 S2 O6 O5 30.2(6) . . . . ?
O4 S2 O6 O5 147.9(6) . . . . ?
Rh2 S2 O6 O5 -95.3(5) . . . . ?
O3 S2 O6 O2 84.2(19) . . . . ?
O4 S2 O6 O2 -158.1(19) . . . . ?
O5 S2 O6 O2 54.0(19) . . . . ?
Rh2 S2 O6 O2 -41.4(19) . . . . ?
O3 S2 O6 S1 78.8(4) . . . . ?
O4 S2 O6 S1 -163.5(4) . . . . ?
O5 S2 O6 S1 48.6(6) . . . . ?
Rh2 S2 O6 S1 -46.8(4) . . . . ?
C5 C1 C2 C3 -3.5(5) . . . . ?
C6B C1 C2 C3 166.8(4) . . . . ?
C6A C1 C2 C3 166.8(4) . . . . ?
Rh1 C1 C2 C3 -64.3(3) . . . . ?
C5 C1 C2 C7 -179.2(4) . . . . ?
C6B C1 C2 C7 -8.9(7) . . . . ?
C6A C1 C2 C7 -8.9(7) . . . . ?
Rh1 C1 C2 C7 120.0(5) . . . . ?
C5 C1 C2 Rh1 60.8(3) . . . . ?
C6B C1 C2 Rh1 -128.9(4) . . . . ?
C6A C1 C2 Rh1 -128.9(4) . . . . ?
C1 C2 C3 C4 3.5(5) . . . . ?
C7 C2 C3 C4 179.1(5) . . . . ?
Rh1 C2 C3 C4 -63.1(3) . . . . ?
C1 C2 C3 C8 -171.9(5) . . . . ?
C7 C2 C3 C8 3.8(8) . . . . ?
Rh1 C2 C3 C8 121.6(5) . . . . ?
C1 C2 C3 Rh1 66.6(3) . . . . ?
C7 C2 C3 Rh1 -117.8(5) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C8 C3 C4 C5 173.1(5) . . . . ?
Rh1 C3 C4 C5 -64.6(3) . . . . ?
C2 C3 C4 C9 -175.9(5) . . . . ?
C8 C3 C4 C9 -0.6(8) . . . . ?
Rh1 C3 C4 C9 121.7(5) . . . . ?
C2 C3 C4 Rh1 62.5(3) . . . . ?
C8 C3 C4 Rh1 -122.3(5) . . . . ?
C2 C1 C5 C4 2.1(5) . . . . ?
C6B C1 C5 C4 -168.1(4) . . . . ?
C6A C1 C5 C4 -168.1(4) . . . . ?
Rh1 C1 C5 C4 61.3(3) . . . . ?
C2 C1 C5 C10 175.6(4) . . . . ?
C6B C1 C5 C10 5.3(7) . . . . ?
C6A C1 C5 C10 5.3(7) . . . . ?
Rh1 C1 C5 C10 -125.2(5) . . . . ?
C2 C1 C5 Rh1 -59.2(3) . . . . ?
C6B C1 C5 Rh1 130.6(4) . . . . ?
C6A C1 C5 Rh1 130.6(4) . . . . ?
C3 C4 C5 C1 0.0(5) . . . . ?
C9 C4 C5 C1 173.7(5) . . . . ?
Rh1 C4 C5 C1 -63.0(3) . . . . ?
C3 C4 C5 C10 -173.5(4) . . . . ?
C9 C4 C5 C10 0.1(8) . . . . ?
Rh1 C4 C5 C10 123.4(5) . . . . ?
C3 C4 C5 Rh1 63.1(3) . . . . ?
C9 C4 C5 Rh1 -123.3(5) . . . . ?
C5 C1 C6A C11A 97.3(8) . . . . ?
C2 C1 C6A C11A -71.3(8) . . . . ?
Rh1 C1 C6A C11A -164.8(7) . . . . ?
C5 C1 C6B C11B 71.8(14) . . . . ?
C2 C1 C6B C11B -96.8(14) . . . . ?
Rh1 C1 C6B C11B 169.8(14) . . . . ?
C17 C13 C14 C15 3.1(5) . . . . ?
C18 C13 C14 C15 178.2(4) . . . . ?
Rh2 C13 C14 C15 -62.7(3) . . . . ?
C17 C13 C14 C19 -171.9(4) . . . . ?
C18 C13 C14 C19 3.2(7) . . . . ?
Rh2 C13 C14 C19 122.3(5) . . . . ?
C17 C13 C14 Rh2 65.7(3) . . . . ?
C18 C13 C14 Rh2 -119.2(5) . . . . ?
C13 C14 C15 C16 -2.0(5) . . . . ?
C19 C14 C15 C16 173.1(4) . . . . ?
Rh2 C14 C15 C16 -63.6(3) . . . . ?
C13 C14 C15 C20 -174.5(4) . . . . ?
C19 C14 C15 C20 0.6(7) . . . . ?
Rh2 C14 C15 C20 123.8(5) . . . . ?
C13 C14 C15 Rh2 61.7(3) . . . . ?
C19 C14 C15 Rh2 -123.3(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C20 C15 C16 C17 172.7(4) . . . . ?
Rh2 C15 C16 C17 -62.6(3) . . . . ?
C14 C15 C16 C21 -174.7(4) . . . . ?
C20 C15 C16 C21 -2.2(7) . . . . ?
Rh2 C15 C16 C21 122.5(4) . . . . ?
C14 C15 C16 Rh2 62.7(3) . . . . ?
C20 C15 C16 Rh2 -124.7(5) . . . . ?
C15 C16 C17 C13 1.8(5) . . . . ?
C21 C16 C17 C13 176.5(4) . . . . ?
Rh2 C16 C17 C13 -59.6(3) . . . . ?
C15 C16 C17 C22 -172.9(4) . . . . ?
C21 C16 C17 C22 1.8(7) . . . . ?
Rh2 C16 C17 C22 125.6(5) . . . . ?
C15 C16 C17 Rh2 61.5(3) . . . . ?
C21 C16 C17 Rh2 -123.9(4) . . . . ?
C14 C13 C17 C16 -3.0(5) . . . . ?
C18 C13 C17 C16 -178.1(4) . . . . ?
Rh2 C13 C17 C16 61.1(3) . . . . ?
C14 C13 C17 C22 171.7(4) . . . . ?
C18 C13 C17 C22 -3.4(7) . . . . ?
Rh2 C13 C17 C22 -124.2(5) . . . . ?
C14 C13 C17 Rh2 -64.1(3) . . . . ?
C18 C13 C17 Rh2 120.8(5) . . . . ?
C17 C13 C18 C23 89.9(6) . . . . ?
C14 C13 C18 C23 -84.3(6) . . . . ?
Rh2 C13 C18 C23 -175.5(4) . . . . ?
C13 C18 C23 C24 179.1(4) . . . . ?
C1 C6A C11A C12A -54.3(16) . . . . ?
C1 C6B C11B C12B 55(4) . . . . ?

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

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


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

data_sample21b
_database_code_depnum_ccdc_archive 'CCDC 1953869'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.9898(3)
_cell_length_b                   13.4342(4)
_cell_length_c                   22.2250(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2684.13(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12818
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      31.76
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.413
_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  0.711
_exptl_absorpt_correction_T_max  0.809

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            27738
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_theta_max         31.397
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7892
_reflns_number_gt                7641
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_max     0.836
_reflns_Friedel_fraction_full    0.986

#==============================================================================
# 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          0.0371
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0872
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7879
_refine_ls_number_parameters     317
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0160P)²+13.3849P] 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         3.00
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3047 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(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 0.66854(4) 0.63340(3) 0.36535(2) 0.00663(8) Uani 1 1 d . . . . .
Rh2 Rh 0.71483(4) 0.45955(3) 0.41550(2) 0.00666(8) Uani 1 1 d . . . . .
S1 S 0.42267(16) 0.60762(11) 0.38716(6) 0.0109(3) Uani 1 1 d . . . . .
S2 S 0.46429(15) 0.45279(11) 0.43057(6) 0.0105(2) Uani 1 1 d . . . . .
O1 O 0.3629(5) 0.6743(3) 0.4331(2) 0.0177(9) Uani 1 1 d . . . . .
O2 O 0.3255(5) 0.5936(4) 0.3349(2) 0.0187(9) Uani 1 1 d . . . . .
O3 O 0.4212(5) 0.4583(4) 0.49400(19) 0.0176(9) Uani 1 1 d . . . . .
O4 O 0.3846(5) 0.3778(4) 0.3954(2) 0.0183(9) Uani 1 1 d . . . . .
C1 C 0.8572(6) 0.7462(4) 0.3638(3) 0.0091(9) Uani 1 1 d . . . . .
C2 C 0.7161(7) 0.7941(4) 0.3735(2) 0.0103(9) Uani 1 1 d . . . . .
C3 C 0.6260(6) 0.7777(4) 0.3208(3) 0.0100(10) Uani 1 1 d . . . . .
C4 C 0.7076(7) 0.7168(4) 0.2798(2) 0.0111(10) Uani 1 1 d . . . . .
C5 C 0.8514(6) 0.6967(4) 0.3061(2) 0.0097(10) Uani 1 1 d . . . . .
C6 C 0.9911(7) 0.7573(4) 0.4026(3) 0.0120(11) Uani 1 1 d . . . . .
H6A H 1.0635 0.7042 0.3927 0.014 Uiso 1 1 calc R U . . .
H6B H 0.9619 0.7491 0.4453 0.014 Uiso 1 1 calc R U . . .
C7 C 0.6736(7) 0.8537(4) 0.4278(2) 0.0148(11) Uani 1 1 d . . . . .
H7A H 0.6934 0.9243 0.4203 0.018 Uiso 1 1 calc R U . . .
H7B H 0.7320 0.8313 0.4625 0.018 Uiso 1 1 calc R U . . .
H7C H 0.5675 0.8444 0.4362 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4767(7) 0.8212(5) 0.3096(3) 0.0169(12) Uani 1 1 d . . . . .
H8A H 0.4179 0.7751 0.2850 0.020 Uiso 1 1 calc R U . . .
H8B H 0.4876 0.8846 0.2882 0.020 Uiso 1 1 calc R U . . .
H8C H 0.4261 0.8325 0.3480 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6575(8) 0.6873(5) 0.2179(3) 0.0168(12) Uani 1 1 d . . . . .
H9A H 0.7197 0.6326 0.2032 0.020 Uiso 1 1 calc R U . . .
H9B H 0.6665 0.7444 0.1907 0.020 Uiso 1 1 calc R U . . .
H9C H 0.5534 0.6656 0.2194 0.020 Uiso 1 1 calc R U . . .
C10 C 0.9750(7) 0.6411(5) 0.2765(3) 0.0140(11) Uani 1 1 d . . . . .
H10A H 1.0207 0.6831 0.2456 0.017 Uiso 1 1 calc R U . . .
H10B H 0.9355 0.5805 0.2579 0.017 Uiso 1 1 calc R U . . .
H10C H 1.0499 0.6231 0.3066 0.017 Uiso 1 1 calc R U . . .
C11 C 1.0653(7) 0.8596(5) 0.3941(3) 0.0171(12) Uani 1 1 d . . . . .
H11A H 0.9996 0.9115 0.4113 0.021 Uiso 1 1 calc R U . . .
H11B H 1.1599 0.8607 0.4170 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0976(8) 0.8852(5) 0.3287(3) 0.0183(13) Uani 1 1 d . . . . .
H12A H 1.0037 0.8945 0.3070 0.022 Uiso 1 1 calc R U . . .
H12B H 1.1539 0.8309 0.3101 0.022 Uiso 1 1 calc R U . . .
H12C H 1.1560 0.9467 0.3268 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7998(6) 0.3068(4) 0.4045(3) 0.0111(10) Uani 1 1 d . . . . .
C14 C 0.7585(6) 0.3213(4) 0.4665(3) 0.0105(10) Uani 1 1 d . . . . .
C15 C 0.8507(6) 0.3980(4) 0.4912(2) 0.0104(10) Uani 1 1 d . . . . .
C16 C 0.9517(6) 0.4294(4) 0.4447(3) 0.0086(10) Uani 1 1 d . . . . .
C17 C 0.9220(6) 0.3729(5) 0.3923(2) 0.0106(10) Uani 1 1 d . . . . .
C18 C 0.7340(7) 0.2321(4) 0.3621(3) 0.0124(10) Uani 1 1 d . . . . .
H18A H 0.7450 0.2570 0.3204 0.015 Uiso 1 1 calc R U . . .
H18B H 0.6263 0.2258 0.3706 0.015 Uiso 1 1 calc R U . . .
C19 C 0.6477(7) 0.2626(5) 0.5011(3) 0.0188(13) Uani 1 1 d . . . . .
H19A H 0.5778 0.2309 0.4732 0.023 Uiso 1 1 calc R U . . .
H19B H 0.5931 0.3068 0.5283 0.023 Uiso 1 1 calc R U . . .
H19C H 0.6990 0.2112 0.5246 0.023 Uiso 1 1 calc R U . . .
C20 C 0.8483(8) 0.4321(5) 0.5554(3) 0.0170(12) Uani 1 1 d . . . . .
H20A H 0.8968 0.4972 0.5585 0.020 Uiso 1 1 calc R U . . .
H20B H 0.9015 0.3839 0.5805 0.020 Uiso 1 1 calc R U . . .
H20C H 0.7451 0.4375 0.5692 0.020 Uiso 1 1 calc R U . . .
C21 C 1.0715(6) 0.5048(4) 0.4521(3) 0.0114(10) Uani 1 1 d . . . . .
H21A H 1.1158 0.5196 0.4129 0.014 Uiso 1 1 calc R U . . .
H21B H 1.1482 0.4787 0.4792 0.014 Uiso 1 1 calc R U . . .
H21C H 1.0294 0.5659 0.4693 0.014 Uiso 1 1 calc R U . . .
C22 C 1.0109(7) 0.3749(5) 0.3353(3) 0.0138(11) Uani 1 1 d . . . . .
H22A H 0.9465 0.3580 0.3013 0.017 Uiso 1 1 calc R U . . .
H22B H 1.0922 0.3265 0.3381 0.017 Uiso 1 1 calc R U . . .
H22C H 1.0523 0.4417 0.3294 0.017 Uiso 1 1 calc R U . . .
C23 C 0.8059(6) 0.1292(4) 0.3666(3) 0.0145(10) Uani 1 1 d . . . . .
H23A H 0.7955 0.1038 0.4082 0.017 Uiso 1 1 calc R U . . .
H23B H 0.9133 0.1346 0.3574 0.017 Uiso 1 1 calc R U . . .
C24 C 0.7333(8) 0.0557(4) 0.3227(3) 0.0184(12) Uani 1 1 d . . . . .
H24A H 0.7850 -0.0084 0.3248 0.022 Uiso 1 1 calc R U . . .
H24B H 0.7399 0.0821 0.2817 0.022 Uiso 1 1 calc R U . . .
H24C H 0.6285 0.0465 0.3336 0.022 Uiso 1 1 calc R U . . .
C25 C 0.6972(6) 0.5974(4) 0.4538(3) 0.0102(10) Uani 1 1 d . . . . .
H25A H 0.6089 0.6074 0.4797 0.012 Uiso 1 1 calc R U . . .
H25B H 0.7894 0.6232 0.4725 0.012 Uiso 1 1 calc R U . . .
C26 C 0.6604(7) 0.4935(4) 0.3283(2) 0.0103(10) Uani 1 1 d . . . . .
H26A H 0.5606 0.4712 0.3151 0.012 Uiso 1 1 calc R U . . .
H26B H 0.7383 0.4789 0.2981 0.012 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 C25 2.040(6) . ?
Rh1 C26 2.053(5) . ?
Rh1 C2 2.209(5) . ?
Rh1 C3 2.210(6) . ?
Rh1 C4 2.234(5) . ?
Rh1 C5 2.271(6) . ?
Rh1 C1 2.274(5) . ?
Rh1 S1 2.2892(15) . ?
Rh1 Rh2 2.6211(6) . ?
Rh2 C25 2.044(5) . ?
Rh2 C26 2.051(6) . ?
Rh2 C13 2.203(6) . ?
Rh2 C14 2.212(5) . ?
Rh2 C15 2.237(6) . ?
Rh2 C17 2.256(6) . ?
Rh2 C16 2.263(6) . ?
Rh2 S2 2.2789(14) . ?
S1 O1 1.461(5) . ?
S1 O2 1.465(5) . ?
S1 S2 2.323(2) . ?
S2 O4 1.463(5) . ?
S2 O3 1.464(5) . ?
C1 C2 1.439(8) . ?
C1 C5 1.444(8) . ?
C1 C6 1.488(8) . ?
C2 C3 1.441(8) . ?
C2 C7 1.498(7) . ?
C3 C4 1.428(8) . ?
C3 C8 1.485(8) . ?
C4 C5 1.445(8) . ?
C4 C9 1.501(8) . ?
C5 C10 1.492(8) . ?
C6 C11 1.540(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.439(8) . ?
C13 C14 1.441(8) . ?
C13 C18 1.498(8) . ?
C14 C15 1.432(8) . ?
C14 C19 1.485(8) . ?
C15 C16 1.439(8) . ?
C15 C20 1.498(8) . ?
C16 C17 1.416(8) . ?
C16 C21 1.488(8) . ?
C17 C22 1.497(8) . ?
C18 C23 1.529(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Rh1 C26 100.0(2) . . ?
C25 Rh1 C2 97.4(2) . . ?
C26 Rh1 C2 159.2(2) . . ?
C25 Rh1 C3 131.4(2) . . ?
C26 Rh1 C3 128.1(2) . . ?
C2 Rh1 C3 38.1(2) . . ?
C25 Rh1 C4 156.7(2) . . ?
C26 Rh1 C4 97.1(2) . . ?
C2 Rh1 C4 63.2(2) . . ?
C3 Rh1 C4 37.5(2) . . ?
C25 Rh1 C5 123.7(2) . . ?
C26 Rh1 C5 97.8(2) . . ?
C2 Rh1 C5 62.7(2) . . ?
C3 Rh1 C5 62.4(2) . . ?
C4 Rh1 C5 37.4(2) . . ?
C25 Rh1 C1 94.5(2) . . ?
C26 Rh1 C1 129.1(2) . . ?
C2 Rh1 C1 37.4(2) . . ?
C3 Rh1 C1 62.5(2) . . ?
C4 Rh1 C1 62.3(2) . . ?
C5 Rh1 C1 37.0(2) . . ?
C25 Rh1 S1 83.24(17) . . ?
C26 Rh1 S1 84.95(18) . . ?
C2 Rh1 S1 108.52(16) . . ?
C3 Rh1 S1 93.46(15) . . ?
C4 Rh1 S1 114.06(16) . . ?
C5 Rh1 S1 151.43(15) . . ?
C1 Rh1 S1 145.50(14) . . ?
C25 Rh1 Rh2 50.15(15) . . ?
C26 Rh1 Rh2 50.26(15) . . ?
C2 Rh1 Rh2 143.66(15) . . ?
C3 Rh1 Rh2 178.28(16) . . ?
C4 Rh1 Rh2 141.60(15) . . ?
C5 Rh1 Rh2 117.73(14) . . ?
C1 Rh1 Rh2 118.79(14) . . ?
S1 Rh1 Rh2 85.90(4) . . ?
C25 Rh2 C26 100.0(2) . . ?
C25 Rh2 C13 156.5(2) . . ?
C26 Rh2 C13 100.7(2) . . ?
C25 Rh2 C14 124.1(2) . . ?
C26 Rh2 C14 135.6(2) . . ?
C13 Rh2 C14 38.1(2) . . ?
C25 Rh2 C15 93.7(2) . . ?
C26 Rh2 C15 157.4(2) . . ?
C13 Rh2 C15 63.3(2) . . ?
C14 Rh2 C15 37.5(2) . . ?
C25 Rh2 C17 128.8(2) . . ?
C26 Rh2 C17 95.5(2) . . ?
C13 Rh2 C17 37.6(2) . . ?
C14 Rh2 C17 62.4(2) . . ?
C15 Rh2 C17 62.0(2) . . ?
C25 Rh2 C16 96.6(2) . . ?
C26 Rh2 C16 122.4(2) . . ?
C13 Rh2 C16 62.5(2) . . ?
C14 Rh2 C16 62.3(2) . . ?
C15 Rh2 C16 37.3(2) . . ?
C17 Rh2 C16 36.5(2) . . ?
C25 Rh2 S2 84.17(17) . . ?
C26 Rh2 S2 84.94(18) . . ?
C13 Rh2 S2 108.78(15) . . ?
C14 Rh2 S2 93.82(15) . . ?
C15 Rh2 S2 114.47(15) . . ?
C17 Rh2 S2 145.99(16) . . ?
C16 Rh2 S2 151.75(15) . . ?
C25 Rh2 Rh1 50.02(16) . . ?
C26 Rh2 Rh1 50.34(15) . . ?
C13 Rh2 Rh1 146.89(15) . . ?
C14 Rh2 Rh1 174.09(15) . . ?
C15 Rh2 Rh1 137.36(15) . . ?
C17 Rh2 Rh1 119.57(15) . . ?
C16 Rh2 Rh1 115.51(14) . . ?
S2 Rh2 Rh1 86.62(4) . . ?
O1 S1 O2 114.5(3) . . ?
O1 S1 Rh1 114.2(2) . . ?
O2 S1 Rh1 115.3(2) . . ?
O1 S1 S2 108.5(2) . . ?
O2 S1 S2 108.1(2) . . ?
Rh1 S1 S2 93.89(6) . . ?
O4 S2 O3 114.8(3) . . ?
O4 S2 Rh2 115.6(2) . . ?
O3 S2 Rh2 113.65(19) . . ?
O4 S2 S1 108.4(2) . . ?
O3 S2 S1 108.2(2) . . ?
Rh2 S2 S1 93.58(6) . . ?
C2 C1 C5 107.9(5) . . ?
C2 C1 C6 125.5(5) . . ?
C5 C1 C6 126.1(5) . . ?
C2 C1 Rh1 68.8(3) . . ?
C5 C1 Rh1 71.4(3) . . ?
C6 C1 Rh1 131.4(4) . . ?
C1 C2 C3 107.8(5) . . ?
C1 C2 C7 125.8(5) . . ?
C3 C2 C7 126.4(5) . . ?
C1 C2 Rh1 73.8(3) . . ?
C3 C2 Rh1 71.0(3) . . ?
C7 C2 Rh1 122.6(4) . . ?
C4 C3 C2 108.5(5) . . ?
C4 C3 C8 125.6(5) . . ?
C2 C3 C8 125.8(6) . . ?
C4 C3 Rh1 72.2(3) . . ?
C2 C3 Rh1 70.9(3) . . ?
C8 C3 Rh1 125.2(4) . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 C9 125.6(5) . . ?
C5 C4 C9 126.2(5) . . ?
C3 C4 Rh1 70.3(3) . . ?
C5 C4 Rh1 72.7(3) . . ?
C9 C4 Rh1 126.9(4) . . ?
C1 C5 C4 107.8(5) . . ?
C1 C5 C10 126.5(5) . . ?
C4 C5 C10 125.5(5) . . ?
C1 C5 Rh1 71.6(3) . . ?
C4 C5 Rh1 69.9(3) . . ?
C10 C5 Rh1 127.4(4) . . ?
C1 C6 C11 111.7(5) . . ?
C1 C6 H6A 109.3 . . ?
C11 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C11 C6 H6B 109.3 . . ?
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 113.7(5) . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 107.1(5) . . ?
C17 C13 C18 126.6(5) . . ?
C14 C13 C18 126.2(5) . . ?
C17 C13 Rh2 73.2(3) . . ?
C14 C13 Rh2 71.3(3) . . ?
C18 C13 Rh2 123.8(4) . . ?
C15 C14 C13 108.3(5) . . ?
C15 C14 C19 124.9(5) . . ?
C13 C14 C19 126.6(5) . . ?
C15 C14 Rh2 72.2(3) . . ?
C13 C14 Rh2 70.6(3) . . ?
C19 C14 Rh2 126.3(4) . . ?
C14 C15 C16 107.5(5) . . ?
C14 C15 C20 125.2(5) . . ?
C16 C15 C20 127.1(5) . . ?
C14 C15 Rh2 70.3(3) . . ?
C16 C15 Rh2 72.3(3) . . ?
C20 C15 Rh2 126.5(4) . . ?
C17 C16 C15 108.3(5) . . ?
C17 C16 C21 126.4(5) . . ?
C15 C16 C21 125.2(5) . . ?
C17 C16 Rh2 71.5(3) . . ?
C15 C16 Rh2 70.4(3) . . ?
C21 C16 Rh2 126.3(4) . . ?
C16 C17 C13 108.6(5) . . ?
C16 C17 C22 125.8(5) . . ?
C13 C17 C22 125.3(5) . . ?
C16 C17 Rh2 72.0(3) . . ?
C13 C17 Rh2 69.2(3) . . ?
C22 C17 Rh2 128.7(4) . . ?
C13 C18 C23 113.4(5) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.1(5) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.8(2) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.40(19) . . ?
Rh2 C26 H26A 115.4 . . ?
Rh1 C26 H26A 115.4 . . ?
Rh2 C26 H26B 115.4 . . ?
Rh1 C26 H26B 115.4 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.3(6) . . . . ?
C6 C1 C2 C3 170.2(5) . . . . ?
Rh1 C1 C2 C3 -63.3(4) . . . . ?
C5 C1 C2 C7 179.8(5) . . . . ?
C6 C1 C2 C7 -7.7(9) . . . . ?
Rh1 C1 C2 C7 118.8(5) . . . . ?
C5 C1 C2 Rh1 61.0(4) . . . . ?
C6 C1 C2 Rh1 -126.5(5) . . . . ?
C1 C2 C3 C4 2.3(6) . . . . ?
C7 C2 C3 C4 -179.8(5) . . . . ?
Rh1 C2 C3 C4 -62.8(4) . . . . ?
C1 C2 C3 C8 -174.6(6) . . . . ?
C7 C2 C3 C8 3.2(9) . . . . ?
Rh1 C2 C3 C8 120.2(6) . . . . ?
C1 C2 C3 Rh1 65.1(4) . . . . ?
C7 C2 C3 Rh1 -117.0(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C8 C3 C4 C5 175.6(6) . . . . ?
Rh1 C3 C4 C5 -63.4(4) . . . . ?
C2 C3 C4 C9 -176.1(5) . . . . ?
C8 C3 C4 C9 0.9(9) . . . . ?
Rh1 C3 C4 C9 121.9(6) . . . . ?
C2 C3 C4 Rh1 62.0(4) . . . . ?
C8 C3 C4 Rh1 -121.0(6) . . . . ?
C2 C1 C5 C4 1.5(6) . . . . ?
C6 C1 C5 C4 -171.0(5) . . . . ?
Rh1 C1 C5 C4 60.9(4) . . . . ?
C2 C1 C5 C10 177.3(5) . . . . ?
C6 C1 C5 C10 4.8(9) . . . . ?
Rh1 C1 C5 C10 -123.3(6) . . . . ?
C2 C1 C5 Rh1 -59.4(4) . . . . ?
C6 C1 C5 Rh1 128.1(5) . . . . ?
C3 C4 C5 C1 -0.1(6) . . . . ?
C9 C4 C5 C1 174.6(5) . . . . ?
Rh1 C4 C5 C1 -61.9(4) . . . . ?
C3 C4 C5 C10 -175.9(5) . . . . ?
C9 C4 C5 C10 -1.2(9) . . . . ?
Rh1 C4 C5 C10 122.2(6) . . . . ?
C3 C4 C5 Rh1 61.9(4) . . . . ?
C9 C4 C5 Rh1 -123.4(6) . . . . ?
C2 C1 C6 C11 -73.6(7) . . . . ?
C5 C1 C6 C11 97.7(7) . . . . ?
Rh1 C1 C6 C11 -165.7(4) . . . . ?
C1 C6 C11 C12 -51.9(7) . . . . ?
C17 C13 C14 C15 2.2(6) . . . . ?
C18 C13 C14 C15 178.6(5) . . . . ?
Rh2 C13 C14 C15 -62.8(4) . . . . ?
C17 C13 C14 C19 -173.7(6) . . . . ?
C18 C13 C14 C19 2.7(9) . . . . ?
Rh2 C13 C14 C19 121.4(6) . . . . ?
C17 C13 C14 Rh2 64.9(4) . . . . ?
C18 C13 C14 Rh2 -118.7(6) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C19 C14 C15 C16 174.6(5) . . . . ?
Rh2 C14 C15 C16 -63.1(4) . . . . ?
C13 C14 C15 C20 -176.8(5) . . . . ?
C19 C14 C15 C20 -0.9(9) . . . . ?
Rh2 C14 C15 C20 121.4(6) . . . . ?
C13 C14 C15 Rh2 61.8(4) . . . . ?
C19 C14 C15 Rh2 -122.3(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C20 C15 C16 C17 175.4(5) . . . . ?
Rh2 C15 C16 C17 -61.8(4) . . . . ?
C14 C15 C16 C21 -177.1(5) . . . . ?
C20 C15 C16 C21 -1.7(9) . . . . ?
Rh2 C15 C16 C21 121.1(5) . . . . ?
C14 C15 C16 Rh2 61.8(4) . . . . ?
C20 C15 C16 Rh2 -122.8(6) . . . . ?
C15 C16 C17 C13 1.3(6) . . . . ?
C21 C16 C17 C13 178.4(5) . . . . ?
Rh2 C16 C17 C13 -59.7(4) . . . . ?
C15 C16 C17 C22 -173.8(5) . . . . ?
C21 C16 C17 C22 3.3(9) . . . . ?
Rh2 C16 C17 C22 125.1(6) . . . . ?
C15 C16 C17 Rh2 61.1(4) . . . . ?
C21 C16 C17 Rh2 -121.9(6) . . . . ?
C14 C13 C17 C16 -2.2(6) . . . . ?
C18 C13 C17 C16 -178.5(5) . . . . ?
Rh2 C13 C17 C16 61.5(4) . . . . ?
C14 C13 C17 C22 173.0(5) . . . . ?
C18 C13 C17 C22 -3.4(9) . . . . ?
Rh2 C13 C17 C22 -123.4(6) . . . . ?
C14 C13 C17 Rh2 -63.6(4) . . . . ?
C18 C13 C17 Rh2 120.0(6) . . . . ?
C17 C13 C18 C23 90.8(7) . . . . ?
C14 C13 C18 C23 -84.9(7) . . . . ?
Rh2 C13 C18 C23 -175.5(4) . . . . ?
C13 C18 C23 C24 179.5(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_sample16
_database_code_depnum_ccdc_archive 'CCDC 1953863'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1889(2)
_cell_length_b                   13.7799(5)
_cell_length_c                   21.9332(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2777.23(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11596
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      31.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.365
_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  0.542
_exptl_absorpt_correction_T_max  0.682

#==============================================================================
# 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            33423
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_theta_max         31.330
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8220
_reflns_number_gt                7506
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_max     0.858
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# 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          0.0353
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0634
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8220
_refine_ls_number_parameters     355
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0202P)²+1.8237P] 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         0.85
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.052(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh 0.69732(3) 0.54338(2) 0.58585(2) 0.03035(7) Uani 1 1 d . . . . .
Rh1 Rh 0.66520(3) 0.37094(2) 0.63515(2) 0.03139(7) Uani 1 1 d . . . . .
S2 S 0.45353(12) 0.56709(11) 0.57358(8) 0.0647(4) Uani 1 1 d . . . . .
S1 S 0.41702(13) 0.37038(13) 0.62513(9) 0.0719(5) Uani 1 1 d . . . . .
O1 O 0.3720(5) 0.3093(5) 0.5742(2) 0.1003(19) Uani 1 1 d . . . . .
O2 O 0.3270(12) 0.3863(14) 0.6591(7) 0.085(5) Uani 0.2939 1 d . . P . .
O3 O 0.4000(5) 0.5508(5) 0.5162(2) 0.0678(15) Uani 0.7534 1 d . . P . .
O4 O 0.3977(5) 0.6499(5) 0.6040(2) 0.0912(18) Uani 0.9883 1 d . . P . .
O5 O 0.3854(12) 0.4518(13) 0.5550(8) 0.056(4) Uani 0.2466 1 d . . P . .
O6 O 0.3647(5) 0.4872(5) 0.6224(3) 0.0637(16) Uani 0.7178 1 d . . P . .
C1 C 0.8582(4) 0.2628(3) 0.63344(18) 0.0338(7) Uani 1 1 d . . . . .
C2 C 0.7219(5) 0.2139(3) 0.6280(2) 0.0407(9) Uani 1 1 d . . . . .
C3 C 0.6427(5) 0.2290(4) 0.6836(2) 0.0456(10) Uani 1 1 d . . . . .
C4 C 0.7270(5) 0.2920(4) 0.72126(19) 0.0458(11) Uani 1 1 d . . . . .
C5 C 0.8597(5) 0.3124(3) 0.69023(18) 0.0400(9) Uani 1 1 d . . . . .
C6A C 0.9861(5) 0.2498(4) 0.5920(2) 0.0454(10) Uani 0.69(2) 1 d . . P A 1
H6A1 H 1.0562 0.3010 0.5995 0.055 Uiso 0.69(2) 1 calc R U P A 1
H6A2 H 0.9541 0.2550 0.5499 0.055 Uiso 0.69(2) 1 calc R U P A 1
C11A C 1.0581(15) 0.1530(10) 0.6014(5) 0.055(3) Uani 0.69(2) 1 d . . P A 1
H11A H 1.1449 0.1503 0.5762 0.066 Uiso 0.69(2) 1 calc R U P A 1
H11B H 0.9926 0.1026 0.5873 0.066 Uiso 0.69(2) 1 calc R U P A 1
C12A C 1.1008(12) 0.1309(10) 0.6670(4) 0.067(3) Uani 0.69(2) 1 d . . P A 1
H12A H 1.1585 0.1833 0.6828 0.101 Uiso 0.69(2) 1 calc R U P A 1
H12B H 1.1562 0.0719 0.6682 0.101 Uiso 0.69(2) 1 calc R U P A 1
H12C H 1.0146 0.1237 0.6913 0.101 Uiso 0.69(2) 1 calc R U P A 1
C6B C 0.9861(5) 0.2498(4) 0.5920(2) 0.0454(10) Uani 0.31(2) 1 d . . P A 2
H6B1 H 1.0324 0.3121 0.5852 0.055 Uiso 0.31(2) 1 calc R U P A 2
H6B2 H 0.9527 0.2256 0.5529 0.055 Uiso 0.31(2) 1 calc R U P A 2
C11B C 1.100(3) 0.177(2) 0.6192(13) 0.054(6) Uani 0.31(2) 1 d . . P A 2
H11C H 1.1790 0.1704 0.5903 0.065 Uiso 0.31(2) 1 calc R U P A 2
H11D H 1.1398 0.2057 0.6561 0.065 Uiso 0.31(2) 1 calc R U P A 2
C12B C 1.044(3) 0.0813(19) 0.6337(16) 0.079(11) Uani 0.31(2) 1 d . . P A 2
H12D H 0.9681 0.0868 0.6635 0.119 Uiso 0.31(2) 1 calc R U P A 2
H12E H 1.1215 0.0421 0.6498 0.119 Uiso 0.31(2) 1 calc R U P A 2
H12F H 1.0062 0.0517 0.5974 0.119 Uiso 0.31(2) 1 calc R U P A 2
C7 C 0.6756(7) 0.1514(4) 0.5758(3) 0.0628(14) Uani 1 1 d . . . . .
H7A H 0.5716 0.1540 0.5717 0.075 Uiso 1 1 calc R U . . .
H7B H 0.7052 0.0856 0.5832 0.075 Uiso 1 1 calc R U . . .
H7C H 0.7202 0.1744 0.5390 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5025(7) 0.1803(5) 0.7009(3) 0.079(2) Uani 1 1 d . . . . .
H8A H 0.4379 0.2272 0.7187 0.094 Uiso 1 1 calc R U . . .
H8B H 0.5218 0.1297 0.7298 0.094 Uiso 1 1 calc R U . . .
H8C H 0.4581 0.1531 0.6652 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6893(8) 0.3219(5) 0.7855(2) 0.0753(19) Uani 1 1 d . . . . .
H9A H 0.7208 0.2725 0.8134 0.090 Uiso 1 1 calc R U . . .
H9B H 0.5860 0.3303 0.7889 0.090 Uiso 1 1 calc R U . . .
H9C H 0.7373 0.3819 0.7950 0.090 Uiso 1 1 calc R U . . .
C10 C 0.9841(6) 0.3678(4) 0.7163(2) 0.0585(13) Uani 1 1 d . . . . .
H10A H 1.0450 0.3911 0.6839 0.070 Uiso 1 1 calc R U . . .
H10B H 1.0398 0.3262 0.7426 0.070 Uiso 1 1 calc R U . . .
H10C H 0.9478 0.4219 0.7394 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7850(5) 0.6928(3) 0.5957(2) 0.0384(9) Uani 1 1 d . . . . .
C14 C 0.7424(4) 0.6784(3) 0.5329(2) 0.0379(9) Uani 1 1 d . . . . .
C15 C 0.8281(5) 0.6033(3) 0.50802(18) 0.0387(8) Uani 1 1 d . . . . .
C16 C 0.9292(4) 0.5721(3) 0.5545(2) 0.0356(9) Uani 1 1 d . . . . .
C17 C 0.9036(4) 0.6283(3) 0.60749(19) 0.0373(8) Uani 1 1 d . . . . .
C18 C 0.7243(6) 0.7674(4) 0.6392(3) 0.0542(12) Uani 1 1 d . . . . .
H18A H 0.7362 0.7439 0.6806 0.065 Uiso 1 1 calc R U . . .
H18B H 0.6208 0.7743 0.6316 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6349(6) 0.7383(4) 0.4983(3) 0.0598(14) Uani 1 1 d . . . . .
H19A H 0.5775 0.6970 0.4726 0.072 Uiso 1 1 calc R U . . .
H19B H 0.6858 0.7848 0.4737 0.072 Uiso 1 1 calc R U . . .
H19C H 0.5724 0.7717 0.5265 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8287(8) 0.5707(5) 0.4427(2) 0.0663(16) Uani 1 1 d . . . . .
H20A H 0.8880 0.6139 0.4190 0.080 Uiso 1 1 calc R U . . .
H20B H 0.7311 0.5712 0.4271 0.080 Uiso 1 1 calc R U . . .
H20C H 0.8675 0.5061 0.4402 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0476(5) 0.4997(4) 0.5448(3) 0.0539(12) Uani 1 1 d . . . . .
H21A H 1.0914 0.4839 0.5833 0.065 Uiso 1 1 calc R U . . .
H21B H 1.1199 0.5266 0.5182 0.065 Uiso 1 1 calc R U . . .
H21C H 1.0077 0.4420 0.5269 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9952(6) 0.6270(4) 0.6637(2) 0.0564(13) Uani 1 1 d . . . . .
H22A H 0.9351 0.6392 0.6986 0.068 Uiso 1 1 calc R U . . .
H22B H 1.0687 0.6764 0.6608 0.068 Uiso 1 1 calc R U . . .
H22C H 1.0408 0.5647 0.6677 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7956(7) 0.8664(3) 0.6340(3) 0.0596(12) Uani 1 1 d . . . . .
H23A H 0.7849 0.8905 0.5927 0.071 Uiso 1 1 calc R U . . .
H23B H 0.8987 0.8607 0.6427 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7264(9) 0.9383(4) 0.6785(3) 0.081(2) Uani 1 1 d . . . . .
H24A H 0.6300 0.9541 0.6649 0.097 Uiso 1 1 calc R U . . .
H24B H 0.7842 0.9962 0.6802 0.097 Uiso 1 1 calc R U . . .
H24C H 0.7216 0.9095 0.7183 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6759(6) 0.4088(3) 0.54638(17) 0.0410(9) Uani 1 1 d . . . . .
H25A H 0.5870 0.3990 0.5233 0.049 Uiso 1 1 calc R U . . .
H25B H 0.7611 0.3856 0.5247 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6524(6) 0.5059(3) 0.67444(19) 0.0445(10) Uani 1 1 d . . . . .
H26A H 0.5566 0.5243 0.6890 0.053 Uiso 1 1 calc R U . . .
H26B H 0.7284 0.5208 0.7037 0.053 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
Rh2 C26 2.053(4) . ?
Rh2 C25 2.056(4) . ?
Rh2 C13 2.222(4) . ?
Rh2 C14 2.231(4) . ?
Rh2 C15 2.245(4) . ?
Rh2 C16 2.274(4) . ?
Rh2 C17 2.278(4) . ?
Rh2 S2 2.2798(11) . ?
Rh2 Rh1 2.6272(4) . ?
Rh1 C25 2.018(4) . ?
Rh1 C26 2.053(5) . ?
Rh1 C2 2.232(4) . ?
Rh1 C3 2.235(4) . ?
Rh1 C4 2.253(4) . ?
Rh1 S1 2.2910(12) . ?
Rh1 C5 2.303(4) . ?
Rh1 C1 2.317(4) . ?
S2 O3 1.369(6) . ?
S2 O4 1.417(6) . ?
S2 O6 1.740(5) . ?
S2 O5 1.755(16) . ?
S1 O2 1.135(12) . ?
S1 O1 1.459(6) . ?
S1 O6 1.681(6) . ?
S1 O5 1.926(16) . ?
O2 O6 1.643(19) . ?
O3 O5 1.613(18) . ?
O5 O6 1.568(18) . ?
C1 C5 1.421(6) . ?
C1 C2 1.428(6) . ?
C1 C6B 1.497(6) . ?
C1 C6A 1.497(6) . ?
C2 C3 1.435(6) . ?
C2 C7 1.494(6) . ?
C3 C4 1.426(7) . ?
C3 C8 1.502(7) . ?
C4 C5 1.425(6) . ?
C4 C9 1.508(7) . ?
C5 C10 1.489(7) . ?
C6A C11A 1.503(12) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.522(16) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.56(3) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.45(4) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.430(6) . ?
C13 C14 1.446(6) . ?
C13 C18 1.509(6) . ?
C14 C15 1.411(6) . ?
C14 C19 1.495(6) . ?
C15 C16 1.444(6) . ?
C15 C20 1.502(6) . ?
C16 C17 1.417(6) . ?
C16 C21 1.491(6) . ?
C17 C22 1.492(6) . ?
C18 C23 1.518(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.529(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C26 Rh2 C25 98.76(18) . . ?
C26 Rh2 C13 102.36(18) . . ?
C25 Rh2 C13 155.74(17) . . ?
C26 Rh2 C14 137.70(18) . . ?
C25 Rh2 C14 123.41(16) . . ?
C13 Rh2 C14 37.89(16) . . ?
C26 Rh2 C15 156.95(18) . . ?
C25 Rh2 C15 93.60(16) . . ?
C13 Rh2 C15 62.56(16) . . ?
C14 Rh2 C15 36.74(16) . . ?
C26 Rh2 C16 121.27(19) . . ?
C25 Rh2 C16 96.84(18) . . ?
C13 Rh2 C16 61.86(15) . . ?
C14 Rh2 C16 61.55(15) . . ?
C15 Rh2 C16 37.27(15) . . ?
C26 Rh2 C17 95.72(18) . . ?
C25 Rh2 C17 129.10(19) . . ?
C13 Rh2 C17 37.03(16) . . ?
C14 Rh2 C17 61.69(15) . . ?
C15 Rh2 C17 61.57(15) . . ?
C16 Rh2 C17 36.28(15) . . ?
C26 Rh2 S2 87.14(16) . . ?
C25 Rh2 S2 89.17(15) . . ?
C13 Rh2 S2 103.60(12) . . ?
C14 Rh2 S2 90.08(11) . . ?
C15 Rh2 S2 112.55(12) . . ?
C16 Rh2 S2 149.32(11) . . ?
C17 Rh2 S2 140.25(13) . . ?
C26 Rh2 Rh1 50.21(13) . . ?
C25 Rh2 Rh1 49.22(10) . . ?
C13 Rh2 Rh1 147.01(11) . . ?
C14 Rh2 Rh1 171.47(12) . . ?
C15 Rh2 Rh1 134.88(11) . . ?
C16 Rh2 Rh1 112.78(10) . . ?
C17 Rh2 Rh1 118.19(11) . . ?
S2 Rh2 Rh1 93.89(4) . . ?
C25 Rh1 C26 99.99(17) . . ?
C25 Rh1 C2 99.90(18) . . ?
C26 Rh1 C2 157.12(18) . . ?
C25 Rh1 C3 133.58(18) . . ?
C26 Rh1 C3 125.99(17) . . ?
C2 Rh1 C3 37.46(17) . . ?
C25 Rh1 C4 157.17(19) . . ?
C26 Rh1 C4 95.75(18) . . ?
C2 Rh1 C4 62.06(17) . . ?
C3 Rh1 C4 37.06(19) . . ?
C25 Rh1 S1 87.53(15) . . ?
C26 Rh1 S1 89.21(16) . . ?
C2 Rh1 S1 102.84(12) . . ?
C3 Rh1 S1 87.17(13) . . ?
C4 Rh1 S1 109.24(14) . . ?
C25 Rh1 C5 123.97(19) . . ?
C26 Rh1 C5 98.13(19) . . ?
C2 Rh1 C5 61.07(16) . . ?
C3 Rh1 C5 61.06(18) . . ?
C4 Rh1 C5 36.44(16) . . ?
S1 Rh1 C5 145.24(12) . . ?
C25 Rh1 C1 96.52(18) . . ?
C26 Rh1 C1 129.29(18) . . ?
C2 Rh1 C1 36.54(15) . . ?
C3 Rh1 C1 61.03(15) . . ?
C4 Rh1 C1 60.65(15) . . ?
S1 Rh1 C1 139.32(11) . . ?
C5 Rh1 C1 35.82(14) . . ?
C25 Rh1 Rh2 50.47(12) . . ?
C26 Rh1 Rh2 50.21(11) . . ?
C2 Rh1 Rh2 145.30(12) . . ?
C3 Rh1 Rh2 175.82(13) . . ?
C4 Rh1 Rh2 138.92(14) . . ?
S1 Rh1 Rh2 94.33(4) . . ?
C5 Rh1 Rh2 116.44(12) . . ?
C1 Rh1 Rh2 119.27(10) . . ?
O3 S2 O4 115.7(3) . . ?
O3 S2 O6 107.1(3) . . ?
O4 S2 O6 92.9(3) . . ?
O3 S2 O5 60.7(6) . . ?
O4 S2 O5 135.1(6) . . ?
O6 S2 O5 53.3(6) . . ?
O3 S2 Rh2 116.0(2) . . ?
O4 S2 Rh2 114.5(2) . . ?
O6 S2 Rh2 107.30(17) . . ?
O5 S2 Rh2 104.4(4) . . ?
O2 S1 O1 114.1(8) . . ?
O2 S1 O6 68.3(10) . . ?
O1 S1 O6 116.4(3) . . ?
O2 S1 O5 107.6(10) . . ?
O1 S1 O5 71.4(5) . . ?
O6 S1 O5 51.0(6) . . ?
O2 S1 Rh1 131.5(8) . . ?
O1 S1 Rh1 111.0(2) . . ?
O6 S1 Rh1 106.54(18) . . ?
O5 S1 Rh1 103.0(4) . . ?
S1 O2 O6 71.8(8) . . ?
S2 O3 O5 71.6(6) . . ?
O6 O5 O3 104.2(11) . . ?
O6 O5 S2 62.8(7) . . ?
O3 O5 S2 47.7(5) . . ?
O6 O5 S1 56.4(6) . . ?
O3 O5 S1 154.3(10) . . ?
S2 O5 S1 106.8(8) . . ?
O5 O6 O2 103.0(10) . . ?
O5 O6 S1 72.6(7) . . ?
O2 O6 S1 39.9(5) . . ?
O5 O6 S2 63.8(6) . . ?
O2 O6 S2 159.4(6) . . ?
S1 O6 S2 119.6(3) . . ?
C5 C1 C2 108.0(4) . . ?
C5 C1 C6B 125.7(4) . . ?
C2 C1 C6B 125.5(4) . . ?
C5 C1 C6A 125.7(4) . . ?
C2 C1 C6A 125.5(4) . . ?
C5 C1 Rh1 71.6(2) . . ?
C2 C1 Rh1 68.5(2) . . ?
C6B C1 Rh1 133.5(3) . . ?
C6A C1 Rh1 133.5(3) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 C7 125.8(4) . . ?
C3 C2 C7 126.2(5) . . ?
C1 C2 Rh1 75.0(2) . . ?
C3 C2 Rh1 71.4(3) . . ?
C7 C2 Rh1 123.1(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 C8 126.2(5) . . ?
C2 C3 C8 125.8(5) . . ?
C4 C3 Rh1 72.1(3) . . ?
C2 C3 Rh1 71.1(2) . . ?
C8 C3 Rh1 126.2(4) . . ?
C5 C4 C3 108.0(4) . . ?
C5 C4 C9 126.0(5) . . ?
C3 C4 C9 125.7(5) . . ?
C5 C4 Rh1 73.7(2) . . ?
C3 C4 Rh1 70.8(2) . . ?
C9 C4 Rh1 126.4(4) . . ?
C1 C5 C4 108.4(4) . . ?
C1 C5 C10 126.2(4) . . ?
C4 C5 C10 125.1(4) . . ?
C1 C5 Rh1 72.6(2) . . ?
C4 C5 Rh1 69.9(2) . . ?
C10 C5 Rh1 128.2(3) . . ?
C1 C6A C11A 111.7(6) . . ?
C1 C6A H6A1 109.3 . . ?
C11A C6A H6A1 109.3 . . ?
C1 C6A H6A2 109.3 . . ?
C11A C6A H6A2 109.3 . . ?
H6A1 C6A H6A2 108.0 . . ?
C6A C11A C12A 114.9(10) . . ?
C6A C11A H11A 108.5 . . ?
C12A C11A H11A 108.5 . . ?
C6A C11A H11B 108.5 . . ?
C12A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 111.7(10) . . ?
C1 C6B H6B1 109.3 . . ?
C11B C6B H6B1 109.3 . . ?
C1 C6B H6B2 109.3 . . ?
C11B C6B H6B2 109.3 . . ?
H6B1 C6B H6B2 107.9 . . ?
C12B C11B C6B 115(2) . . ?
C12B C11B H11C 108.4 . . ?
C6B C11B H11C 108.4 . . ?
C12B C11B H11D 108.4 . . ?
C6B C11B H11D 108.4 . . ?
H11C C11B H11D 107.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.0(4) . . ?
C17 C13 C18 126.3(4) . . ?
C14 C13 C18 126.5(4) . . ?
C17 C13 Rh2 73.6(2) . . ?
C14 C13 Rh2 71.4(2) . . ?
C18 C13 Rh2 124.0(3) . . ?
C15 C14 C13 108.6(4) . . ?
C15 C14 C19 125.3(4) . . ?
C13 C14 C19 125.9(5) . . ?
C15 C14 Rh2 72.2(2) . . ?
C13 C14 Rh2 70.7(2) . . ?
C19 C14 Rh2 127.1(3) . . ?
C14 C15 C16 107.7(4) . . ?
C14 C15 C20 126.2(4) . . ?
C16 C15 C20 125.6(4) . . ?
C14 C15 Rh2 71.1(2) . . ?
C16 C15 Rh2 72.5(2) . . ?
C20 C15 Rh2 128.1(3) . . ?
C17 C16 C15 108.0(4) . . ?
C17 C16 C21 127.1(4) . . ?
C15 C16 C21 124.7(4) . . ?
C17 C16 Rh2 72.0(2) . . ?
C15 C16 Rh2 70.3(2) . . ?
C21 C16 Rh2 127.6(3) . . ?
C16 C17 C13 108.6(3) . . ?
C16 C17 C22 125.3(4) . . ?
C13 C17 C22 125.9(4) . . ?
C16 C17 Rh2 71.7(2) . . ?
C13 C17 Rh2 69.4(2) . . ?
C22 C17 Rh2 129.5(3) . . ?
C13 C18 C23 113.9(4) . . ?
C13 C18 H18A 108.8 . . ?
C23 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C23 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 110.8(5) . . ?
C18 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 80.31(14) . . ?
Rh1 C25 H25A 115.2 . . ?
Rh2 C25 H25A 115.2 . . ?
Rh1 C25 H25B 115.2 . . ?
Rh2 C25 H25B 115.2 . . ?
H25A C25 H25B 112.2 . . ?
Rh2 C26 Rh1 79.58(15) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -110.2(6) . . . . ?
O5 S1 O2 O6 -33.2(8) . . . . ?
Rh1 S1 O2 O6 93.2(9) . . . . ?
O4 S2 O3 O5 -129.2(6) . . . . ?
O6 S2 O3 O5 -27.2(6) . . . . ?
Rh2 S2 O3 O5 92.5(6) . . . . ?
S2 O3 O5 O6 30.1(5) . . . . ?
S2 O3 O5 S1 -7(2) . . . . ?
O3 S2 O5 O6 -146.9(6) . . . . ?
O4 S2 O5 O6 -48.8(8) . . . . ?
Rh2 S2 O5 O6 101.1(4) . . . . ?
O4 S2 O5 O3 98.2(7) . . . . ?
O6 S2 O5 O3 146.9(6) . . . . ?
Rh2 S2 O5 O3 -112.0(4) . . . . ?
O3 S2 O5 S1 176.6(9) . . . . ?
O4 S2 O5 S1 -85.2(8) . . . . ?
O6 S2 O5 S1 -36.5(5) . . . . ?
Rh2 S2 O5 S1 64.6(7) . . . . ?
O3 O5 O6 O2 172.2(6) . . . . ?
S2 O5 O6 O2 -163.2(5) . . . . ?
S1 O5 O6 O2 -26.3(5) . . . . ?
O3 O5 O6 S1 -161.5(6) . . . . ?
S2 O5 O6 S1 -136.9(4) . . . . ?
O3 O5 O6 S2 -24.6(4) . . . . ?
S1 O5 O6 S2 136.9(4) . . . . ?
S1 O2 O6 O5 41.1(9) . . . . ?
S1 O2 O6 S2 -6(2) . . . . ?
O2 S1 O6 O5 -137.8(10) . . . . ?
O1 S1 O6 O5 -30.8(6) . . . . ?
Rh1 S1 O6 O5 93.5(5) . . . . ?
O1 S1 O6 O2 107.0(9) . . . . ?
O5 S1 O6 O2 137.8(10) . . . . ?
Rh1 S1 O6 O2 -128.7(9) . . . . ?
O2 S1 O6 S2 177.4(9) . . . . ?
O1 S1 O6 S2 -75.6(4) . . . . ?
O5 S1 O6 S2 -44.8(5) . . . . ?
Rh1 S1 O6 S2 48.7(4) . . . . ?
O3 S2 O6 O5 29.9(6) . . . . ?
O4 S2 O6 O5 147.9(6) . . . . ?
Rh2 S2 O6 O5 -95.3(5) . . . . ?
O3 S2 O6 O2 83(2) . . . . ?
O4 S2 O6 O2 -159(2) . . . . ?
O5 S2 O6 O2 53(2) . . . . ?
Rh2 S2 O6 O2 -42(2) . . . . ?
O3 S2 O6 S1 78.4(4) . . . . ?
O4 S2 O6 S1 -163.5(4) . . . . ?
O5 S2 O6 S1 48.5(6) . . . . ?
Rh2 S2 O6 S1 -46.7(4) . . . . ?
C5 C1 C2 C3 -3.4(5) . . . . ?
C6B C1 C2 C3 166.8(4) . . . . ?
C6A C1 C2 C3 166.8(4) . . . . ?
Rh1 C1 C2 C3 -64.4(3) . . . . ?
C5 C1 C2 C7 -178.8(4) . . . . ?
C6B C1 C2 C7 -8.6(7) . . . . ?
C6A C1 C2 C7 -8.6(7) . . . . ?
Rh1 C1 C2 C7 120.2(5) . . . . ?
C5 C1 C2 Rh1 61.0(3) . . . . ?
C6B C1 C2 Rh1 -128.8(4) . . . . ?
C6A C1 C2 Rh1 -128.8(4) . . . . ?
C1 C2 C3 C4 3.5(5) . . . . ?
C7 C2 C3 C4 178.9(5) . . . . ?
Rh1 C2 C3 C4 -63.2(3) . . . . ?
C1 C2 C3 C8 -171.8(5) . . . . ?
C7 C2 C3 C8 3.6(8) . . . . ?
Rh1 C2 C3 C8 121.5(5) . . . . ?
C1 C2 C3 Rh1 66.7(3) . . . . ?
C7 C2 C3 Rh1 -117.9(5) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C8 C3 C4 C5 173.0(5) . . . . ?
Rh1 C3 C4 C5 -64.9(3) . . . . ?
C2 C3 C4 C9 -175.8(5) . . . . ?
C8 C3 C4 C9 -0.6(8) . . . . ?
Rh1 C3 C4 C9 121.6(5) . . . . ?
C2 C3 C4 Rh1 62.6(3) . . . . ?
C8 C3 C4 Rh1 -122.2(6) . . . . ?
C2 C1 C5 C4 2.0(5) . . . . ?
C6B C1 C5 C4 -168.2(4) . . . . ?
C6A C1 C5 C4 -168.2(4) . . . . ?
Rh1 C1 C5 C4 61.0(3) . . . . ?
C2 C1 C5 C10 176.0(4) . . . . ?
C6B C1 C5 C10 5.8(7) . . . . ?
C6A C1 C5 C10 5.8(7) . . . . ?
Rh1 C1 C5 C10 -125.0(5) . . . . ?
C2 C1 C5 Rh1 -59.0(3) . . . . ?
C6B C1 C5 Rh1 130.8(4) . . . . ?
C6A C1 C5 Rh1 130.8(4) . . . . ?
C3 C4 C5 C1 0.2(5) . . . . ?
C9 C4 C5 C1 173.7(5) . . . . ?
Rh1 C4 C5 C1 -62.8(3) . . . . ?
C3 C4 C5 C10 -173.9(4) . . . . ?
C9 C4 C5 C10 -0.3(8) . . . . ?
Rh1 C4 C5 C10 123.1(5) . . . . ?
C3 C4 C5 Rh1 63.0(3) . . . . ?
C9 C4 C5 Rh1 -123.5(5) . . . . ?
C5 C1 C6A C11A 96.6(8) . . . . ?
C2 C1 C6A C11A -71.9(8) . . . . ?
Rh1 C1 C6A C11A -165.1(7) . . . . ?
C1 C6A C11A C12A -53.3(14) . . . . ?
C5 C1 C6B C11B 70.7(14) . . . . ?
C2 C1 C6B C11B -97.8(14) . . . . ?
Rh1 C1 C6B C11B 169.0(14) . . . . ?
C1 C6B C11B C12B 57(3) . . . . ?
C17 C13 C14 C15 2.9(5) . . . . ?
C18 C13 C14 C15 178.4(4) . . . . ?
Rh2 C13 C14 C15 -62.6(3) . . . . ?
C17 C13 C14 C19 -172.2(4) . . . . ?
C18 C13 C14 C19 3.4(7) . . . . ?
Rh2 C13 C14 C19 122.3(4) . . . . ?
C17 C13 C14 Rh2 65.5(3) . . . . ?
C18 C13 C14 Rh2 -119.0(5) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C19 C14 C15 C16 173.1(4) . . . . ?
Rh2 C14 C15 C16 -63.6(3) . . . . ?
C13 C14 C15 C20 -174.4(4) . . . . ?
C19 C14 C15 C20 0.7(7) . . . . ?
Rh2 C14 C15 C20 123.9(5) . . . . ?
C13 C14 C15 Rh2 61.7(3) . . . . ?
C19 C14 C15 Rh2 -123.2(4) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C20 C15 C16 C17 172.7(4) . . . . ?
Rh2 C15 C16 C17 -62.5(3) . . . . ?
C14 C15 C16 C21 -174.5(4) . . . . ?
C20 C15 C16 C21 -2.1(7) . . . . ?
Rh2 C15 C16 C21 122.7(4) . . . . ?
C14 C15 C16 Rh2 62.7(3) . . . . ?
C20 C15 C16 Rh2 -124.8(5) . . . . ?
C15 C16 C17 C13 1.6(5) . . . . ?
C21 C16 C17 C13 176.2(4) . . . . ?
Rh2 C16 C17 C13 -59.8(3) . . . . ?
C15 C16 C17 C22 -172.7(4) . . . . ?
C21 C16 C17 C22 1.9(7) . . . . ?
Rh2 C16 C17 C22 125.9(5) . . . . ?
C15 C16 C17 Rh2 61.4(3) . . . . ?
C21 C16 C17 Rh2 -124.0(4) . . . . ?
C14 C13 C17 C16 -2.7(5) . . . . ?
C18 C13 C17 C16 -178.2(4) . . . . ?
Rh2 C13 C17 C16 61.3(3) . . . . ?
C14 C13 C17 C22 171.5(4) . . . . ?
C18 C13 C17 C22 -4.0(7) . . . . ?
Rh2 C13 C17 C22 -124.5(5) . . . . ?
C14 C13 C17 Rh2 -64.0(3) . . . . ?
C18 C13 C17 Rh2 120.4(5) . . . . ?
C17 C13 C18 C23 90.3(6) . . . . ?
C14 C13 C18 C23 -84.4(6) . . . . ?
Rh2 C13 C18 C23 -175.5(4) . . . . ?
C13 C18 C23 C24 179.0(4) . . . . ?

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

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



#==============================================================================
#     End of CIF
#==============================================================================



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

data_sample20
_database_code_depnum_ccdc_archive 'CCDC 1953867'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1109(3)
_cell_length_b                   13.6934(4)
_cell_length_c                   22.0688(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2753.29(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12285
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      31.59
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.377
_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  0.512
_exptl_absorpt_correction_T_max  0.680

#==============================================================================
# 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            32774
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_theta_max         31.315
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8218
_reflns_number_gt                7616
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.877
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# 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          0.0325
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0680
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8218
_refine_ls_number_parameters     337
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0346P)²+0.5759P] 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         1.01
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.32671(3) 0.36956(2) 0.36564(2) 0.02255(7) Uani 1 1 d . . . . .
Rh2 Rh 0.28170(3) 0.54147(2) 0.41498(2) 0.02258(7) Uani 1 1 d . . . . .
S1 S 0.57059(10) 0.39485(8) 0.38725(5) 0.0349(2) Uani 1 1 d . . . . .
S2 S 0.52957(10) 0.54861(8) 0.42979(5) 0.0341(2) Uani 1 1 d . . . . .
O1 O 0.6292(4) 0.3310(3) 0.43398(19) 0.0545(10) Uani 1 1 d . . . . .
O2 O 0.6656(4) 0.4073(3) 0.33484(18) 0.0547(9) Uani 1 1 d . . . . .
O3 O 0.5742(4) 0.5434(3) 0.49314(16) 0.0508(9) Uani 1 1 d . . . . .
O4 O 0.6060(4) 0.6220(3) 0.3940(2) 0.0567(10) Uani 1 1 d . . . . .
C1 C 0.1404(4) 0.2582(3) 0.36438(18) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.2792(5) 0.2110(3) 0.37305(18) 0.0312(7) Uani 1 1 d . . . . .
C3 C 0.3660(5) 0.2279(3) 0.3192(2) 0.0352(9) Uani 1 1 d . . . . .
C4 C 0.2825(5) 0.2881(3) 0.27898(17) 0.0340(8) Uani 1 1 d . . . . .
C5 C 0.1439(4) 0.3070(3) 0.30724(17) 0.0294(8) Uani 1 1 d . . . . .
C6A C 0.0098(5) 0.2477(3) 0.4048(2) 0.0370(9) Uani 0.54(3) 1 d . . P A 1
H6A1 H -0.0616 0.2979 0.3953 0.044 Uiso 0.54(3) 1 calc R U P A 1
H6A2 H 0.0395 0.2560 0.4467 0.044 Uiso 0.54(3) 1 calc R U P A 1
C11A C -0.0606(17) 0.1450(11) 0.3962(6) 0.044(3) Uani 0.54(3) 1 d . . P A 1
H11A H 0.0071 0.0958 0.4109 0.052 Uiso 0.54(3) 1 calc R U P A 1
H11B H -0.1491 0.1411 0.4206 0.052 Uiso 0.54(3) 1 calc R U P A 1
C12A C -0.0996(14) 0.1223(11) 0.3299(5) 0.048(3) Uani 0.54(3) 1 d . . P A 1
H12A H -0.1507 0.1769 0.3126 0.072 Uiso 0.54(3) 1 calc R U P A 1
H12B H -0.1611 0.0655 0.3283 0.072 Uiso 0.54(3) 1 calc R U P A 1
H12C H -0.0112 0.1104 0.3074 0.072 Uiso 0.54(3) 1 calc R U P A 1
C6B C 0.0098(5) 0.2477(3) 0.4048(2) 0.0370(9) Uani 0.46(3) 1 d . . P A 2
H6B1 H -0.0345 0.3115 0.4106 0.044 Uiso 0.46(3) 1 calc R U P A 2
H6B2 H 0.0423 0.2246 0.4442 0.044 Uiso 0.46(3) 1 calc R U P A 2
C11B C -0.1048(18) 0.1786(14) 0.3807(9) 0.049(4) Uani 0.46(3) 1 d . . P A 2
H11C H -0.1776 0.1691 0.4122 0.059 Uiso 0.46(3) 1 calc R U P A 2
H11D H -0.1538 0.2107 0.3471 0.059 Uiso 0.46(3) 1 calc R U P A 2
C12B C -0.0581(19) 0.0824(14) 0.3599(13) 0.073(7) Uani 0.46(3) 1 d . . P A 2
H12D H 0.0004 0.0893 0.3240 0.110 Uiso 0.46(3) 1 calc R U P A 2
H12E H -0.1429 0.0433 0.3510 0.110 Uiso 0.46(3) 1 calc R U P A 2
H12F H -0.0011 0.0514 0.3910 0.110 Uiso 0.46(3) 1 calc R U P A 2
C7 C 0.3245(6) 0.1500(3) 0.4263(2) 0.0476(11) Uani 1 1 d . . . . .
H7A H 0.4285 0.1559 0.4324 0.057 Uiso 1 1 calc R U . . .
H7B H 0.3001 0.0829 0.4188 0.057 Uiso 1 1 calc R U . . .
H7C H 0.2739 0.1722 0.4619 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5128(6) 0.1846(4) 0.3063(3) 0.0607(16) Uani 1 1 d . . . . .
H8A H 0.5713 0.2307 0.2842 0.073 Uiso 1 1 calc R U . . .
H8B H 0.5009 0.1263 0.2827 0.073 Uiso 1 1 calc R U . . .
H8C H 0.5607 0.1688 0.3438 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3276(7) 0.3186(4) 0.2166(2) 0.0549(14) Uani 1 1 d . . . . .
H9A H 0.2612 0.3676 0.2018 0.066 Uiso 1 1 calc R U . . .
H9B H 0.3252 0.2630 0.1901 0.066 Uiso 1 1 calc R U . . .
H9C H 0.4254 0.3447 0.2178 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0195(5) 0.3623(4) 0.2796(2) 0.0442(10) Uani 1 1 d . . . . .
H10A H -0.0452 0.3847 0.3110 0.053 Uiso 1 1 calc R U . . .
H10B H -0.0335 0.3203 0.2525 0.053 Uiso 1 1 calc R U . . .
H10C H 0.0571 0.4173 0.2576 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1999(4) 0.6923(3) 0.40374(19) 0.0305(8) Uani 1 1 d . . . . .
C14 C 0.2394(4) 0.6785(3) 0.46608(19) 0.0302(8) Uani 1 1 d . . . . .
C15 C 0.1472(4) 0.6035(3) 0.49083(18) 0.0310(8) Uani 1 1 d . . . . .
C16 C 0.0480(4) 0.5731(3) 0.4440(2) 0.0293(8) Uani 1 1 d . . . . .
C17 C 0.0785(4) 0.6295(3) 0.39086(19) 0.0299(7) Uani 1 1 d . . . . .
C18 C 0.2673(5) 0.7660(3) 0.3612(2) 0.0386(9) Uani 1 1 d . . . . .
H18A H 0.2555 0.7431 0.3199 0.046 Uiso 1 1 calc R U . . .
H18B H 0.3717 0.7702 0.3695 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3491(6) 0.7348(4) 0.5017(3) 0.0484(12) Uani 1 1 d . . . . .
H19A H 0.2997 0.7832 0.5256 0.058 Uiso 1 1 calc R U . . .
H19B H 0.4165 0.7663 0.4745 0.058 Uiso 1 1 calc R U . . .
H19C H 0.4021 0.6912 0.5278 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1451(7) 0.5700(4) 0.5556(2) 0.0503(13) Uani 1 1 d . . . . .
H20A H 0.0689 0.6037 0.5771 0.060 Uiso 1 1 calc R U . . .
H20B H 0.2382 0.5838 0.5741 0.060 Uiso 1 1 calc R U . . .
H20C H 0.1269 0.5010 0.5569 0.060 Uiso 1 1 calc R U . . .
C21 C -0.0742(5) 0.5021(3) 0.4519(2) 0.0404(10) Uani 1 1 d . . . . .
H21A H -0.1503 0.5312 0.4759 0.048 Uiso 1 1 calc R U . . .
H21B H -0.0381 0.4446 0.4719 0.048 Uiso 1 1 calc R U . . .
H21C H -0.1129 0.4846 0.4129 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0096(6) 0.6266(4) 0.3340(2) 0.0471(11) Uani 1 1 d . . . . .
H22A H -0.0516 0.5628 0.3292 0.056 Uiso 1 1 calc R U . . .
H22B H 0.0527 0.6408 0.3000 0.056 Uiso 1 1 calc R U . . .
H22C H -0.0866 0.6743 0.3362 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2002(6) 0.8675(3) 0.3666(2) 0.0427(9) Uani 1 1 d . . . . .
H23A H 0.2112 0.8908 0.4079 0.051 Uiso 1 1 calc R U . . .
H23B H 0.0962 0.8641 0.3576 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2741(7) 0.9389(3) 0.3233(3) 0.0543(13) Uani 1 1 d . . . . .
H24A H 0.2657 0.9150 0.2825 0.065 Uiso 1 1 calc R U . . .
H24B H 0.3759 0.9453 0.3337 0.065 Uiso 1 1 calc R U . . .
H24C H 0.2271 1.0015 0.3263 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2970(4) 0.4061(3) 0.45432(16) 0.0281(7) Uani 1 1 d . . . . .
H25A H 0.3818 0.3964 0.4802 0.034 Uiso 1 1 calc R U . . .
H25B H 0.2072 0.3819 0.4726 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3353(5) 0.5065(3) 0.32732(17) 0.0294(7) Uani 1 1 d . . . . .
H26A H 0.4319 0.5276 0.3142 0.035 Uiso 1 1 calc R U . . .
H26B H 0.2601 0.5202 0.2974 0.035 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 C25 2.038(3) . ?
Rh1 C26 2.059(4) . ?
Rh1 C2 2.221(4) . ?
Rh1 C3 2.223(4) . ?
Rh1 C4 2.250(4) . ?
Rh1 C5 2.273(4) . ?
Rh1 C1 2.282(3) . ?
Rh1 S1 2.2988(10) . ?
Rh1 Rh2 2.6259(4) . ?
Rh2 C26 2.052(4) . ?
Rh2 C25 2.052(4) . ?
Rh2 C13 2.210(4) . ?
Rh2 C14 2.222(4) . ?
Rh2 C15 2.242(4) . ?
Rh2 C16 2.265(4) . ?
Rh2 C17 2.272(4) . ?
Rh2 S2 2.2840(9) . ?
S1 O1 1.454(4) . ?
S1 O2 1.455(4) . ?
S1 S2 2.3355(15) . ?
S2 O4 1.456(4) . ?
S2 O3 1.458(4) . ?
C1 C5 1.427(5) . ?
C1 C2 1.434(5) . ?
C1 C6B 1.494(5) . ?
C1 C6A 1.494(5) . ?
C2 C3 1.446(6) . ?
C2 C7 1.500(6) . ?
C3 C4 1.431(6) . ?
C3 C8 1.490(6) . ?
C4 C5 1.431(6) . ?
C4 C9 1.497(6) . ?
C5 C10 1.493(6) . ?
C6A C11A 1.557(13) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.538(18) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.507(14) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.46(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.429(5) . ?
C13 C14 1.435(6) . ?
C13 C18 1.508(6) . ?
C14 C15 1.434(6) . ?
C14 C19 1.487(6) . ?
C15 C16 1.435(6) . ?
C15 C20 1.501(6) . ?
C16 C17 1.431(6) . ?
C16 C21 1.489(6) . ?
C17 C22 1.490(6) . ?
C18 C23 1.523(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.525(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 100.14(14) . . ?
C25 Rh1 C2 98.24(15) . . ?
C26 Rh1 C2 158.22(15) . . ?
C25 Rh1 C3 132.69(16) . . ?
C26 Rh1 C3 126.84(16) . . ?
C2 Rh1 C3 37.98(16) . . ?
C25 Rh1 C4 156.04(15) . . ?
C26 Rh1 C4 96.28(15) . . ?
C2 Rh1 C4 62.79(15) . . ?
C3 Rh1 C4 37.31(17) . . ?
C25 Rh1 C5 122.66(15) . . ?
C26 Rh1 C5 97.95(15) . . ?
C2 Rh1 C5 61.99(14) . . ?
C3 Rh1 C5 61.83(15) . . ?
C4 Rh1 C5 36.88(15) . . ?
C25 Rh1 C1 94.40(15) . . ?
C26 Rh1 C1 129.20(15) . . ?
C2 Rh1 C1 37.10(14) . . ?
C3 Rh1 C1 62.05(14) . . ?
C4 Rh1 C1 61.65(15) . . ?
C5 Rh1 C1 36.52(14) . . ?
C25 Rh1 S1 83.81(12) . . ?
C26 Rh1 S1 84.91(13) . . ?
C2 Rh1 S1 108.69(11) . . ?
C3 Rh1 S1 94.09(11) . . ?
C4 Rh1 S1 115.10(12) . . ?
C5 Rh1 S1 151.93(10) . . ?
C1 Rh1 S1 145.31(10) . . ?
C25 Rh1 Rh2 50.29(10) . . ?
C26 Rh1 Rh2 50.18(10) . . ?
C2 Rh1 Rh2 144.67(11) . . ?
C3 Rh1 Rh2 177.01(13) . . ?
C4 Rh1 Rh2 140.25(12) . . ?
C5 Rh1 Rh2 117.29(10) . . ?
C1 Rh1 Rh2 119.19(9) . . ?
S1 Rh1 Rh2 85.98(3) . . ?
C26 Rh2 C25 99.89(14) . . ?
C26 Rh2 C13 101.11(15) . . ?
C25 Rh2 C13 156.19(15) . . ?
C26 Rh2 C14 135.78(15) . . ?
C25 Rh2 C14 124.04(15) . . ?
C13 Rh2 C14 37.77(15) . . ?
C26 Rh2 C15 157.31(16) . . ?
C25 Rh2 C15 93.65(14) . . ?
C13 Rh2 C15 62.95(15) . . ?
C14 Rh2 C15 37.47(14) . . ?
C26 Rh2 C16 122.33(17) . . ?
C25 Rh2 C16 96.74(15) . . ?
C13 Rh2 C16 62.33(14) . . ?
C14 Rh2 C16 62.09(14) . . ?
C15 Rh2 C16 37.12(14) . . ?
C26 Rh2 C17 95.57(16) . . ?
C25 Rh2 C17 129.34(16) . . ?
C13 Rh2 C17 37.14(14) . . ?
C14 Rh2 C17 61.94(15) . . ?
C15 Rh2 C17 61.87(14) . . ?
C16 Rh2 C17 36.76(15) . . ?
C26 Rh2 S2 84.81(13) . . ?
C25 Rh2 S2 84.89(12) . . ?
C13 Rh2 S2 108.04(10) . . ?
C14 Rh2 S2 93.60(10) . . ?
C15 Rh2 S2 114.68(11) . . ?
C16 Rh2 S2 151.74(11) . . ?
C17 Rh2 S2 144.71(11) . . ?
C26 Rh2 Rh1 50.41(10) . . ?
C25 Rh2 Rh1 49.82(10) . . ?
C13 Rh2 Rh1 147.57(11) . . ?
C14 Rh2 Rh1 173.81(11) . . ?
C15 Rh2 Rh1 137.28(11) . . ?
C16 Rh2 Rh1 115.82(10) . . ?
C17 Rh2 Rh1 120.39(10) . . ?
S2 Rh2 Rh1 86.75(3) . . ?
O1 S1 O2 114.6(2) . . ?
O1 S1 Rh1 114.30(17) . . ?
O2 S1 Rh1 115.32(16) . . ?
O1 S1 S2 108.43(18) . . ?
O2 S1 S2 108.01(18) . . ?
Rh1 S1 S2 93.70(4) . . ?
O4 S2 O3 114.9(2) . . ?
O4 S2 Rh2 115.15(17) . . ?
O3 S2 Rh2 114.28(15) . . ?
O4 S2 S1 109.12(18) . . ?
O3 S2 S1 107.25(17) . . ?
Rh2 S2 S1 93.56(4) . . ?
C5 C1 C2 108.0(3) . . ?
C5 C1 C6B 126.2(4) . . ?
C2 C1 C6B 125.4(4) . . ?
C5 C1 C6A 126.2(4) . . ?
C2 C1 C6A 125.4(4) . . ?
C5 C1 Rh1 71.4(2) . . ?
C2 C1 Rh1 69.1(2) . . ?
C6B C1 Rh1 130.5(3) . . ?
C6A C1 Rh1 130.5(3) . . ?
C1 C2 C3 107.5(4) . . ?
C1 C2 C7 126.8(4) . . ?
C3 C2 C7 125.7(4) . . ?
C1 C2 Rh1 73.8(2) . . ?
C3 C2 Rh1 71.1(2) . . ?
C7 C2 Rh1 123.3(3) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 C8 126.0(5) . . ?
C2 C3 C8 125.7(5) . . ?
C4 C3 Rh1 72.4(2) . . ?
C2 C3 Rh1 70.9(2) . . ?
C8 C3 Rh1 125.4(3) . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 C9 125.8(5) . . ?
C5 C4 C9 126.4(5) . . ?
C3 C4 Rh1 70.3(2) . . ?
C5 C4 Rh1 72.4(2) . . ?
C9 C4 Rh1 126.5(3) . . ?
C1 C5 C4 108.7(3) . . ?
C1 C5 C10 125.5(4) . . ?
C4 C5 C10 125.7(4) . . ?
C1 C5 Rh1 72.1(2) . . ?
C4 C5 Rh1 70.7(2) . . ?
C10 C5 Rh1 126.6(3) . . ?
C1 C6A C11A 110.0(6) . . ?
C1 C6A H6A1 109.7 . . ?
C11A C6A H6A1 109.7 . . ?
C1 C6A H6A2 109.7 . . ?
C11A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
C12A C11A C6A 113.2(11) . . ?
C12A C11A H11A 108.9 . . ?
C6A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C6A C11A H11B 108.9 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 113.6(6) . . ?
C1 C6B H6B1 108.8 . . ?
C11B C6B H6B1 108.8 . . ?
C1 C6B H6B2 108.8 . . ?
C11B C6B H6B2 108.8 . . ?
H6B1 C6B H6B2 107.7 . . ?
C12B C11B C6B 118.4(17) . . ?
C12B C11B H11C 107.7 . . ?
C6B C11B H11C 107.7 . . ?
C12B C11B H11D 107.7 . . ?
C6B C11B H11D 107.7 . . ?
H11C C11B H11D 107.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.8(3) . . ?
C17 C13 C18 126.4(4) . . ?
C14 C13 C18 125.6(4) . . ?
C17 C13 Rh2 73.8(2) . . ?
C14 C13 Rh2 71.6(2) . . ?
C18 C13 Rh2 123.9(3) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 124.3(4) . . ?
C13 C14 C19 127.3(4) . . ?
C15 C14 Rh2 72.0(2) . . ?
C13 C14 Rh2 70.6(2) . . ?
C19 C14 Rh2 126.1(3) . . ?
C14 C15 C16 107.5(3) . . ?
C14 C15 C20 126.1(4) . . ?
C16 C15 C20 126.1(4) . . ?
C14 C15 Rh2 70.5(2) . . ?
C16 C15 Rh2 72.3(2) . . ?
C20 C15 Rh2 127.0(3) . . ?
C17 C16 C15 108.2(3) . . ?
C17 C16 C21 126.4(4) . . ?
C15 C16 C21 125.2(4) . . ?
C17 C16 Rh2 71.9(2) . . ?
C15 C16 Rh2 70.6(2) . . ?
C21 C16 Rh2 127.6(3) . . ?
C13 C17 C16 108.2(3) . . ?
C13 C17 C22 126.9(4) . . ?
C16 C17 C22 124.8(4) . . ?
C13 C17 Rh2 69.0(2) . . ?
C16 C17 Rh2 71.3(2) . . ?
C22 C17 Rh2 128.4(3) . . ?
C13 C18 C23 113.5(4) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.1(4) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.89(13) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.41(13) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.4(4) . . . . ?
C6B C1 C2 C3 170.9(4) . . . . ?
C6A C1 C2 C3 170.9(4) . . . . ?
Rh1 C1 C2 C3 -63.5(3) . . . . ?
C5 C1 C2 C7 -179.1(4) . . . . ?
C6B C1 C2 C7 -5.8(6) . . . . ?
C6A C1 C2 C7 -5.8(6) . . . . ?
Rh1 C1 C2 C7 119.7(4) . . . . ?
C5 C1 C2 Rh1 61.1(3) . . . . ?
C6B C1 C2 Rh1 -125.5(4) . . . . ?
C6A C1 C2 Rh1 -125.5(4) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C7 C2 C3 C4 178.8(4) . . . . ?
Rh1 C2 C3 C4 -63.3(3) . . . . ?
C1 C2 C3 C8 -174.2(4) . . . . ?
C7 C2 C3 C8 2.6(7) . . . . ?
Rh1 C2 C3 C8 120.5(5) . . . . ?
C1 C2 C3 Rh1 65.3(2) . . . . ?
C7 C2 C3 Rh1 -117.9(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C8 C3 C4 C5 175.3(4) . . . . ?
Rh1 C3 C4 C5 -63.2(3) . . . . ?
C2 C3 C4 C9 -176.3(4) . . . . ?
C8 C3 C4 C9 -0.1(7) . . . . ?
Rh1 C3 C4 C9 121.3(4) . . . . ?
C2 C3 C4 Rh1 62.3(3) . . . . ?
C8 C3 C4 Rh1 -121.4(5) . . . . ?
C2 C1 C5 C4 1.9(4) . . . . ?
C6B C1 C5 C4 -171.4(4) . . . . ?
C6A C1 C5 C4 -171.4(4) . . . . ?
Rh1 C1 C5 C4 61.5(3) . . . . ?
C2 C1 C5 C10 177.7(4) . . . . ?
C6B C1 C5 C10 4.4(6) . . . . ?
C6A C1 C5 C10 4.4(6) . . . . ?
Rh1 C1 C5 C10 -122.6(4) . . . . ?
C2 C1 C5 Rh1 -59.7(2) . . . . ?
C6B C1 C5 Rh1 127.1(4) . . . . ?
C6A C1 C5 Rh1 127.1(4) . . . . ?
C3 C4 C5 C1 -0.6(4) . . . . ?
C9 C4 C5 C1 174.8(4) . . . . ?
Rh1 C4 C5 C1 -62.4(3) . . . . ?
C3 C4 C5 C10 -176.4(4) . . . . ?
C9 C4 C5 C10 -1.0(7) . . . . ?
Rh1 C4 C5 C10 121.8(4) . . . . ?
C3 C4 C5 Rh1 61.8(3) . . . . ?
C9 C4 C5 Rh1 -122.8(4) . . . . ?
C5 C1 C6A C11A 99.2(8) . . . . ?
C2 C1 C6A C11A -72.9(8) . . . . ?
Rh1 C1 C6A C11A -164.7(7) . . . . ?
C1 C6A C11A C12A -54.6(15) . . . . ?
C5 C1 C6B C11B 71.1(12) . . . . ?
C2 C1 C6B C11B -101.1(11) . . . . ?
Rh1 C1 C6B C11B 167.1(11) . . . . ?
C1 C6B C11B C12B 49(3) . . . . ?
C17 C13 C14 C15 2.9(4) . . . . ?
C18 C13 C14 C15 178.5(4) . . . . ?
Rh2 C13 C14 C15 -62.6(3) . . . . ?
C17 C13 C14 C19 -173.4(4) . . . . ?
C18 C13 C14 C19 2.2(6) . . . . ?
Rh2 C13 C14 C19 121.1(4) . . . . ?
C17 C13 C14 Rh2 65.5(3) . . . . ?
C18 C13 C14 Rh2 -119.0(4) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C19 C14 C15 C16 174.9(4) . . . . ?
Rh2 C14 C15 C16 -63.3(3) . . . . ?
C13 C14 C15 C20 -176.2(4) . . . . ?
C19 C14 C15 C20 0.3(7) . . . . ?
Rh2 C14 C15 C20 122.1(4) . . . . ?
C13 C14 C15 Rh2 61.7(3) . . . . ?
C19 C14 C15 Rh2 -121.9(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C20 C15 C16 C17 174.2(4) . . . . ?
Rh2 C15 C16 C17 -62.5(3) . . . . ?
C14 C15 C16 C21 -175.0(4) . . . . ?
C20 C15 C16 C21 -0.4(6) . . . . ?
Rh2 C15 C16 C21 122.9(4) . . . . ?
C14 C15 C16 Rh2 62.1(3) . . . . ?
C20 C15 C16 Rh2 -123.3(4) . . . . ?
C14 C13 C17 C16 -3.1(4) . . . . ?
C18 C13 C17 C16 -178.6(4) . . . . ?
Rh2 C13 C17 C16 60.9(3) . . . . ?
C14 C13 C17 C22 173.0(4) . . . . ?
C18 C13 C17 C22 -2.6(6) . . . . ?
Rh2 C13 C17 C22 -123.0(4) . . . . ?
C14 C13 C17 Rh2 -64.0(3) . . . . ?
C18 C13 C17 Rh2 120.5(4) . . . . ?
C15 C16 C17 C13 2.2(4) . . . . ?
C21 C16 C17 C13 176.7(4) . . . . ?
Rh2 C16 C17 C13 -59.4(3) . . . . ?
C15 C16 C17 C22 -174.0(4) . . . . ?
C21 C16 C17 C22 0.5(6) . . . . ?
Rh2 C16 C17 C22 124.4(4) . . . . ?
C15 C16 C17 Rh2 61.6(3) . . . . ?
C21 C16 C17 Rh2 -123.9(4) . . . . ?
C17 C13 C18 C23 91.4(5) . . . . ?
C14 C13 C18 C23 -83.4(5) . . . . ?
Rh2 C13 C18 C23 -174.2(3) . . . . ?
C13 C18 C23 C24 179.2(4) . . . . ?

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

#==============================================================================
# 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_sample21a
_database_code_depnum_ccdc_archive 'CCDC 1953868'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1040(3)
_cell_length_b                   13.6965(5)
_cell_length_c                   22.0624(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2751.03(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9714
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      31.53
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.378
_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  0.761
_exptl_absorpt_correction_T_max  0.813

#==============================================================================
# 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            23014
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_theta_max         31.339
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7949
_reflns_number_gt                7416
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_max     0.828
_reflns_Friedel_fraction_full    0.986

#==============================================================================
# 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          0.0265
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0518
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7949
_refine_ls_number_parameters     337
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0207P)²+0.2931P] 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         0.33
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(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 0.32623(2) 0.36943(2) 0.36572(2) 0.02156(5) Uani 1 1 d . . . . .
Rh2 Rh 0.28076(2) 0.54132(2) 0.41505(2) 0.02161(5) Uani 1 1 d . . . . .
S1 S 0.57000(9) 0.39501(7) 0.38752(4) 0.03258(18) Uani 1 1 d . . . . .
S2 S 0.52889(8) 0.54817(7) 0.42998(4) 0.03253(18) Uani 1 1 d . . . . .
O1 O 0.6288(3) 0.3307(2) 0.43437(15) 0.0516(8) Uani 1 1 d . . . . .
O2 O 0.6652(3) 0.4070(2) 0.33518(14) 0.0513(7) Uani 1 1 d . . . . .
O3 O 0.5729(3) 0.5434(2) 0.49343(13) 0.0495(7) Uani 1 1 d . . . . .
O4 O 0.6059(3) 0.6213(2) 0.39425(15) 0.0534(8) Uani 1 1 d . . . . .
C1 C 0.1403(3) 0.2579(2) 0.36443(15) 0.0260(6) Uani 1 1 d . . . . .
C2 C 0.2795(4) 0.2109(2) 0.37327(15) 0.0308(6) Uani 1 1 d . . . . .
C3 C 0.3654(4) 0.2282(3) 0.31948(17) 0.0341(8) Uani 1 1 d . . . . .
C4 C 0.2829(4) 0.2882(3) 0.27925(14) 0.0331(7) Uani 1 1 d . . . . .
C5 C 0.1438(4) 0.3069(2) 0.30713(14) 0.0273(6) Uani 1 1 d . . . . .
C6A C 0.0094(4) 0.2475(3) 0.40469(17) 0.0357(8) Uani 0.557(19) 1 d . . P A 1
H6A1 H -0.0613 0.2983 0.3953 0.043 Uiso 0.557(19) 1 calc R U P A 1
H6A2 H 0.0391 0.2553 0.4466 0.043 Uiso 0.557(19) 1 calc R U P A 1
C11A C -0.0634(14) 0.1462(8) 0.3962(4) 0.043(2) Uani 0.557(19) 1 d . . P A 1
H11A H 0.0023 0.0963 0.4118 0.052 Uiso 0.557(19) 1 calc R U P A 1
H11B H -0.1531 0.1438 0.4199 0.052 Uiso 0.557(19) 1 calc R U P A 1
C12A C -0.0998(11) 0.1227(9) 0.3300(4) 0.049(3) Uani 0.557(19) 1 d . . P A 1
H12A H -0.1503 0.1770 0.3121 0.073 Uiso 0.557(19) 1 calc R U P A 1
H12B H -0.1614 0.0659 0.3284 0.073 Uiso 0.557(19) 1 calc R U P A 1
H12C H -0.0106 0.1104 0.3081 0.073 Uiso 0.557(19) 1 calc R U P A 1
C6B C 0.0094(4) 0.2475(3) 0.40469(17) 0.0357(8) Uani 0.443(19) 1 d . . P A 2
H6B1 H -0.0331 0.3116 0.4114 0.043 Uiso 0.443(19) 1 calc R U P A 2
H6B2 H 0.0411 0.2224 0.4437 0.043 Uiso 0.443(19) 1 calc R U P A 2
C11B C -0.1076(14) 0.1808(11) 0.3795(7) 0.045(3) Uani 0.443(19) 1 d . . P A 2
H11C H -0.1846 0.1747 0.4096 0.054 Uiso 0.443(19) 1 calc R U P A 2
H11D H -0.1504 0.2123 0.3443 0.054 Uiso 0.443(19) 1 calc R U P A 2
C12B C -0.0611(15) 0.0815(10) 0.3616(10) 0.065(5) Uani 0.443(19) 1 d . . P A 2
H12D H -0.0016 0.0851 0.3257 0.097 Uiso 0.443(19) 1 calc R U P A 2
H12E H -0.1463 0.0422 0.3536 0.097 Uiso 0.443(19) 1 calc R U P A 2
H12F H -0.0053 0.0526 0.3938 0.097 Uiso 0.443(19) 1 calc R U P A 2
C7 C 0.3241(5) 0.1499(3) 0.42687(19) 0.0470(9) Uani 1 1 d . . . . .
H7A H 0.4283 0.1550 0.4328 0.056 Uiso 1 1 calc R U . . .
H7B H 0.2983 0.0830 0.4196 0.056 Uiso 1 1 calc R U . . .
H7C H 0.2742 0.1728 0.4625 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5128(5) 0.1844(3) 0.3064(2) 0.0570(12) Uani 1 1 d . . . . .
H8A H 0.5745 0.2324 0.2874 0.068 Uiso 1 1 calc R U . . .
H8B H 0.5012 0.1296 0.2797 0.068 Uiso 1 1 calc R U . . .
H8C H 0.5572 0.1631 0.3435 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3285(6) 0.3183(4) 0.21672(17) 0.0538(11) Uani 1 1 d . . . . .
H9A H 0.3341 0.2617 0.1912 0.065 Uiso 1 1 calc R U . . .
H9B H 0.4229 0.3493 0.2184 0.065 Uiso 1 1 calc R U . . .
H9C H 0.2576 0.3632 0.2005 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0193(4) 0.3624(3) 0.27946(17) 0.0414(8) Uani 1 1 d . . . . .
H10A H -0.0462 0.3840 0.3108 0.050 Uiso 1 1 calc R U . . .
H10B H -0.0329 0.3208 0.2518 0.050 Uiso 1 1 calc R U . . .
H10C H 0.0570 0.4179 0.2580 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1999(4) 0.6927(2) 0.40376(16) 0.0305(7) Uani 1 1 d . . . . .
C14 C 0.2383(4) 0.6778(2) 0.46631(15) 0.0298(7) Uani 1 1 d . . . . .
C15 C 0.1462(4) 0.6034(2) 0.49042(15) 0.0301(7) Uani 1 1 d . . . . .
C16 C 0.0466(3) 0.5738(2) 0.44380(16) 0.0285(7) Uani 1 1 d . . . . .
C17 C 0.0778(3) 0.6293(2) 0.39078(15) 0.0282(6) Uani 1 1 d . . . . .
C18 C 0.2668(4) 0.7655(2) 0.36141(18) 0.0382(8) Uani 1 1 d . . . . .
H18A H 0.2541 0.7426 0.3201 0.046 Uiso 1 1 calc R U . . .
H18B H 0.3714 0.7693 0.3694 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3485(5) 0.7348(3) 0.5018(2) 0.0472(10) Uani 1 1 d . . . . .
H19A H 0.2990 0.7831 0.5258 0.057 Uiso 1 1 calc R U . . .
H19B H 0.4156 0.7663 0.4746 0.057 Uiso 1 1 calc R U . . .
H19C H 0.4019 0.6915 0.5280 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1440(5) 0.5701(3) 0.55543(17) 0.0484(10) Uani 1 1 d . . . . .
H20A H 0.0807 0.6120 0.5785 0.058 Uiso 1 1 calc R U . . .
H20B H 0.2417 0.5729 0.5717 0.058 Uiso 1 1 calc R U . . .
H20C H 0.1083 0.5042 0.5575 0.058 Uiso 1 1 calc R U . . .
C21 C -0.0755(4) 0.5019(3) 0.4514(2) 0.0389(8) Uani 1 1 d . . . . .
H21A H -0.1179 0.4877 0.4126 0.047 Uiso 1 1 calc R U . . .
H21B H -0.1492 0.5290 0.4776 0.047 Uiso 1 1 calc R U . . .
H21C H -0.0377 0.4429 0.4690 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0100(5) 0.6274(3) 0.33347(19) 0.0458(9) Uani 1 1 d . . . . .
H22A H -0.0864 0.6757 0.3356 0.055 Uiso 1 1 calc R U . . .
H22B H -0.0531 0.5640 0.3283 0.055 Uiso 1 1 calc R U . . .
H22C H 0.0530 0.6414 0.2997 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2009(5) 0.8677(2) 0.36681(17) 0.0418(8) Uani 1 1 d . . . . .
H23A H 0.0965 0.8647 0.3582 0.050 Uiso 1 1 calc R U . . .
H23B H 0.2129 0.8910 0.4080 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2740(6) 0.9391(3) 0.3232(2) 0.0532(11) Uani 1 1 d . . . . .
H24A H 0.2681 0.9140 0.2827 0.064 Uiso 1 1 calc R U . . .
H24B H 0.3753 0.9473 0.3343 0.064 Uiso 1 1 calc R U . . .
H24C H 0.2248 1.0010 0.3252 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2955(4) 0.4060(2) 0.45436(13) 0.0272(6) Uani 1 1 d . . . . .
H25A H 0.3800 0.3963 0.4805 0.033 Uiso 1 1 calc R U . . .
H25B H 0.2054 0.3818 0.4724 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3352(4) 0.5057(2) 0.32776(14) 0.0291(6) Uani 1 1 d . . . . .
H26A H 0.4320 0.5267 0.3148 0.035 Uiso 1 1 calc R U . . .
H26B H 0.2602 0.5194 0.2977 0.035 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 C25 2.038(3) . ?
Rh1 C26 2.048(3) . ?
Rh1 C3 2.215(3) . ?
Rh1 C2 2.218(3) . ?
Rh1 C4 2.243(3) . ?
Rh1 C5 2.272(3) . ?
Rh1 C1 2.280(3) . ?
Rh1 S1 2.2977(8) . ?
Rh1 Rh2 2.6266(3) . ?
Rh2 C26 2.048(3) . ?
Rh2 C25 2.051(3) . ?
Rh2 C13 2.214(3) . ?
Rh2 C14 2.219(3) . ?
Rh2 C15 2.233(3) . ?
Rh2 C16 2.268(3) . ?
Rh2 C17 2.270(3) . ?
Rh2 S2 2.2848(8) . ?
S1 O2 1.453(3) . ?
S1 O1 1.460(3) . ?
S1 S2 2.3278(12) . ?
S2 O4 1.455(3) . ?
S2 O3 1.457(3) . ?
C1 C5 1.432(4) . ?
C1 C2 1.434(4) . ?
C1 C6B 1.494(4) . ?
C1 C6A 1.494(4) . ?
C2 C3 1.441(5) . ?
C2 C7 1.504(5) . ?
C3 C4 1.424(5) . ?
C3 C8 1.498(5) . ?
C4 C5 1.432(5) . ?
C4 C9 1.498(5) . ?
C5 C10 1.494(5) . ?
C6A C11A 1.549(9) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.531(14) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.508(12) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.48(2) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C14 1.438(5) . ?
C13 C17 1.439(4) . ?
C13 C18 1.497(5) . ?
C14 C15 1.423(5) . ?
C14 C19 1.494(5) . ?
C15 C16 1.430(5) . ?
C15 C20 1.505(5) . ?
C16 C17 1.424(5) . ?
C16 C21 1.494(5) . ?
C17 C22 1.496(5) . ?
C18 C23 1.527(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.525(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 100.01(12) . . ?
C25 Rh1 C3 132.72(13) . . ?
C26 Rh1 C3 126.95(13) . . ?
C25 Rh1 C2 98.17(12) . . ?
C26 Rh1 C2 158.51(13) . . ?
C3 Rh1 C2 37.93(13) . . ?
C25 Rh1 C4 156.03(13) . . ?
C26 Rh1 C4 96.39(12) . . ?
C3 Rh1 C4 37.24(14) . . ?
C2 Rh1 C4 62.93(12) . . ?
C25 Rh1 C5 122.55(13) . . ?
C26 Rh1 C5 98.04(13) . . ?
C3 Rh1 C5 61.78(12) . . ?
C2 Rh1 C5 62.22(12) . . ?
C4 Rh1 C5 36.96(13) . . ?
C25 Rh1 C1 94.29(12) . . ?
C26 Rh1 C1 129.45(13) . . ?
C3 Rh1 C1 61.90(12) . . ?
C2 Rh1 C1 37.15(12) . . ?
C4 Rh1 C1 61.75(12) . . ?
C5 Rh1 C1 36.67(11) . . ?
C25 Rh1 S1 83.93(10) . . ?
C26 Rh1 S1 84.72(11) . . ?
C3 Rh1 S1 94.24(9) . . ?
C2 Rh1 S1 108.58(9) . . ?
C4 Rh1 S1 115.05(10) . . ?
C5 Rh1 S1 151.97(9) . . ?
C1 Rh1 S1 145.25(8) . . ?
C25 Rh1 Rh2 50.24(9) . . ?
C26 Rh1 Rh2 50.10(9) . . ?
C3 Rh1 Rh2 177.03(10) . . ?
C2 Rh1 Rh2 144.67(9) . . ?
C4 Rh1 Rh2 140.28(10) . . ?
C5 Rh1 Rh2 117.27(8) . . ?
C1 Rh1 Rh2 119.26(8) . . ?
S1 Rh1 Rh2 85.92(2) . . ?
C26 Rh2 C25 99.60(12) . . ?
C26 Rh2 C13 101.40(13) . . ?
C25 Rh2 C13 156.29(12) . . ?
C26 Rh2 C14 136.24(13) . . ?
C25 Rh2 C14 123.87(12) . . ?
C13 Rh2 C14 37.87(12) . . ?
C26 Rh2 C15 157.48(13) . . ?
C25 Rh2 C15 93.72(12) . . ?
C13 Rh2 C15 62.94(12) . . ?
C14 Rh2 C15 37.28(12) . . ?
C26 Rh2 C16 122.50(14) . . ?
C25 Rh2 C16 96.92(13) . . ?
C13 Rh2 C16 62.31(12) . . ?
C14 Rh2 C16 61.87(12) . . ?
C15 Rh2 C16 37.03(12) . . ?
C26 Rh2 C17 95.83(13) . . ?
C25 Rh2 C17 129.26(13) . . ?
C13 Rh2 C17 37.40(12) . . ?
C14 Rh2 C17 62.04(12) . . ?
C15 Rh2 C17 61.78(12) . . ?
C16 Rh2 C17 36.57(12) . . ?
C26 Rh2 S2 84.61(10) . . ?
C25 Rh2 S2 84.92(10) . . ?
C13 Rh2 S2 107.86(9) . . ?
C14 Rh2 S2 93.68(9) . . ?
C15 Rh2 S2 114.79(9) . . ?
C16 Rh2 S2 151.75(9) . . ?
C17 Rh2 S2 144.78(9) . . ?
C26 Rh2 Rh1 50.10(9) . . ?
C25 Rh2 Rh1 49.82(8) . . ?
C13 Rh2 Rh1 147.68(9) . . ?
C14 Rh2 Rh1 173.65(9) . . ?
C15 Rh2 Rh1 137.39(9) . . ?
C16 Rh2 Rh1 116.09(8) . . ?
C17 Rh2 Rh1 120.42(8) . . ?
S2 Rh2 Rh1 86.60(2) . . ?
O2 S1 O1 114.35(18) . . ?
O2 S1 Rh1 115.27(13) . . ?
O1 S1 Rh1 114.23(14) . . ?
O2 S1 S2 108.28(14) . . ?
O1 S1 S2 108.53(13) . . ?
Rh1 S1 S2 93.80(3) . . ?
O4 S2 O3 114.76(19) . . ?
O4 S2 Rh2 115.24(13) . . ?
O3 S2 Rh2 114.09(12) . . ?
O4 S2 S1 108.97(14) . . ?
O3 S2 S1 107.60(14) . . ?
Rh2 S2 S1 93.67(4) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6B 125.9(3) . . ?
C2 C1 C6B 125.6(3) . . ?
C5 C1 C6A 125.9(3) . . ?
C2 C1 C6A 125.6(3) . . ?
C5 C1 Rh1 71.37(17) . . ?
C2 C1 Rh1 69.09(17) . . ?
C6B C1 Rh1 130.5(2) . . ?
C6A C1 Rh1 130.5(2) . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 C7 126.5(3) . . ?
C3 C2 C7 126.3(3) . . ?
C1 C2 Rh1 73.76(17) . . ?
C3 C2 Rh1 70.92(19) . . ?
C7 C2 Rh1 123.4(2) . . ?
C4 C3 C2 108.8(3) . . ?
C4 C3 C8 125.7(4) . . ?
C2 C3 C8 125.4(4) . . ?
C4 C3 Rh1 72.44(19) . . ?
C2 C3 Rh1 71.15(18) . . ?
C8 C3 Rh1 125.7(3) . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 C9 125.9(4) . . ?
C5 C4 C9 126.2(4) . . ?
C3 C4 Rh1 70.32(18) . . ?
C5 C4 Rh1 72.62(17) . . ?
C9 C4 Rh1 126.7(3) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 C10 125.9(3) . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 Rh1 70.42(18) . . ?
C1 C5 Rh1 71.96(17) . . ?
C10 C5 Rh1 126.5(2) . . ?
C1 C6A C11A 110.8(5) . . ?
C1 C6A H6A1 109.5 . . ?
C11A C6A H6A1 109.5 . . ?
C1 C6A H6A2 109.5 . . ?
C11A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C12A C11A C6A 113.3(9) . . ?
C12A C11A H11A 108.9 . . ?
C6A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
C6A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 113.7(5) . . ?
C1 C6B H6B1 108.8 . . ?
C11B C6B H6B1 108.8 . . ?
C1 C6B H6B2 108.8 . . ?
C11B C6B H6B2 108.8 . . ?
H6B1 C6B H6B2 107.7 . . ?
C12B C11B C6B 117.0(13) . . ?
C12B C11B H11C 108.1 . . ?
C6B C11B H11C 108.1 . . ?
C12B C11B H11D 108.1 . . ?
C6B C11B H11D 108.1 . . ?
H11C C11B H11D 107.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C14 C13 C17 107.1(3) . . ?
C14 C13 C18 126.5(3) . . ?
C17 C13 C18 126.3(3) . . ?
C14 C13 Rh2 71.25(18) . . ?
C17 C13 Rh2 73.42(18) . . ?
C18 C13 Rh2 124.0(2) . . ?
C15 C14 C13 108.5(3) . . ?
C15 C14 C19 125.0(3) . . ?
C13 C14 C19 126.4(3) . . ?
C15 C14 Rh2 71.93(18) . . ?
C13 C14 Rh2 70.88(17) . . ?
C19 C14 Rh2 126.2(2) . . ?
C14 C15 C16 107.9(3) . . ?
C14 C15 C20 125.5(3) . . ?
C16 C15 C20 126.3(3) . . ?
C14 C15 Rh2 70.80(18) . . ?
C16 C15 Rh2 72.82(18) . . ?
C20 C15 Rh2 127.0(2) . . ?
C17 C16 C15 108.2(3) . . ?
C17 C16 C21 126.4(3) . . ?
C15 C16 C21 125.3(3) . . ?
C17 C16 Rh2 71.77(18) . . ?
C15 C16 Rh2 70.15(17) . . ?
C21 C16 Rh2 127.0(2) . . ?
C16 C17 C13 108.2(3) . . ?
C16 C17 C22 125.3(3) . . ?
C13 C17 C22 126.3(3) . . ?
C16 C17 Rh2 71.66(18) . . ?
C13 C17 Rh2 69.18(17) . . ?
C22 C17 Rh2 128.7(2) . . ?
C13 C18 C23 113.7(3) . . ?
C13 C18 H18A 108.8 . . ?
C23 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C23 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C24 C23 C18 111.6(3) . . ?
C24 C23 H23A 109.3 . . ?
C18 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C18 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.94(11) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.79(11) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -2.5(3) . . . . ?
C6B C1 C2 C3 171.0(3) . . . . ?
C6A C1 C2 C3 171.0(3) . . . . ?
Rh1 C1 C2 C3 -63.5(2) . . . . ?
C5 C1 C2 C7 -179.1(3) . . . . ?
C6B C1 C2 C7 -5.6(5) . . . . ?
C6A C1 C2 C7 -5.6(5) . . . . ?
Rh1 C1 C2 C7 119.9(3) . . . . ?
C5 C1 C2 Rh1 61.0(2) . . . . ?
C6B C1 C2 Rh1 -125.5(3) . . . . ?
C6A C1 C2 Rh1 -125.5(3) . . . . ?
C1 C2 C3 C4 2.3(4) . . . . ?
C7 C2 C3 C4 178.9(3) . . . . ?
Rh1 C2 C3 C4 -63.1(2) . . . . ?
C1 C2 C3 C8 -173.7(4) . . . . ?
C7 C2 C3 C8 2.9(6) . . . . ?
Rh1 C2 C3 C8 120.9(4) . . . . ?
C1 C2 C3 Rh1 65.4(2) . . . . ?
C7 C2 C3 Rh1 -118.0(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C8 C3 C4 C5 174.8(4) . . . . ?
Rh1 C3 C4 C5 -63.5(2) . . . . ?
C2 C3 C4 C9 -176.1(3) . . . . ?
C8 C3 C4 C9 -0.1(6) . . . . ?
Rh1 C3 C4 C9 121.7(4) . . . . ?
C2 C3 C4 Rh1 62.3(2) . . . . ?
C8 C3 C4 Rh1 -121.7(4) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C9 C4 C5 C1 174.5(3) . . . . ?
Rh1 C4 C5 C1 -62.4(2) . . . . ?
C3 C4 C5 C10 -176.5(3) . . . . ?
C9 C4 C5 C10 -1.7(6) . . . . ?
Rh1 C4 C5 C10 121.5(3) . . . . ?
C3 C4 C5 Rh1 62.0(2) . . . . ?
C9 C4 C5 Rh1 -123.2(4) . . . . ?
C2 C1 C5 C4 1.8(3) . . . . ?
C6B C1 C5 C4 -171.6(3) . . . . ?
C6A C1 C5 C4 -171.6(3) . . . . ?
Rh1 C1 C5 C4 61.4(2) . . . . ?
C2 C1 C5 C10 178.0(3) . . . . ?
C6B C1 C5 C10 4.5(5) . . . . ?
C6A C1 C5 C10 4.5(5) . . . . ?
Rh1 C1 C5 C10 -122.5(3) . . . . ?
C2 C1 C5 Rh1 -59.5(2) . . . . ?
C6B C1 C5 Rh1 127.0(3) . . . . ?
C6A C1 C5 Rh1 127.0(3) . . . . ?
C5 C1 C6A C11A 98.7(7) . . . . ?
C2 C1 C6A C11A -73.6(7) . . . . ?
Rh1 C1 C6A C11A -165.6(6) . . . . ?
C1 C6A C11A C12A -53.2(13) . . . . ?
C5 C1 C6B C11B 69.3(9) . . . . ?
C2 C1 C6B C11B -103.1(9) . . . . ?
Rh1 C1 C6B C11B 165.0(8) . . . . ?
C1 C6B C11B C12B 53.8(19) . . . . ?
C17 C13 C14 C15 2.7(3) . . . . ?
C18 C13 C14 C15 178.6(3) . . . . ?
Rh2 C13 C14 C15 -62.5(2) . . . . ?
C17 C13 C14 C19 -173.4(3) . . . . ?
C18 C13 C14 C19 2.5(5) . . . . ?
Rh2 C13 C14 C19 121.4(3) . . . . ?
C17 C13 C14 Rh2 65.2(2) . . . . ?
C18 C13 C14 Rh2 -118.9(3) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C19 C14 C15 C16 174.2(3) . . . . ?
Rh2 C14 C15 C16 -63.8(2) . . . . ?
C13 C14 C15 C20 -175.9(3) . . . . ?
C19 C14 C15 C20 0.3(5) . . . . ?
Rh2 C14 C15 C20 122.3(3) . . . . ?
C13 C14 C15 Rh2 61.8(2) . . . . ?
C19 C14 C15 Rh2 -122.0(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C20 C15 C16 C17 174.3(3) . . . . ?
Rh2 C15 C16 C17 -62.0(2) . . . . ?
C14 C15 C16 C21 -175.6(3) . . . . ?
C20 C15 C16 C21 -1.8(5) . . . . ?
Rh2 C15 C16 C21 121.9(3) . . . . ?
C14 C15 C16 Rh2 62.5(2) . . . . ?
C20 C15 C16 Rh2 -123.6(3) . . . . ?
C15 C16 C17 C13 1.2(4) . . . . ?
C21 C16 C17 C13 177.3(3) . . . . ?
Rh2 C16 C17 C13 -59.8(2) . . . . ?
C15 C16 C17 C22 -174.1(3) . . . . ?
C21 C16 C17 C22 2.0(5) . . . . ?
Rh2 C16 C17 C22 124.9(3) . . . . ?
C15 C16 C17 Rh2 61.0(2) . . . . ?
C21 C16 C17 Rh2 -123.0(3) . . . . ?
C14 C13 C17 C16 -2.4(3) . . . . ?
C18 C13 C17 C16 -178.3(3) . . . . ?
Rh2 C13 C17 C16 61.3(2) . . . . ?
C14 C13 C17 C22 172.8(3) . . . . ?
C18 C13 C17 C22 -3.1(5) . . . . ?
Rh2 C13 C17 C22 -123.4(3) . . . . ?
C14 C13 C17 Rh2 -63.8(2) . . . . ?
C18 C13 C17 Rh2 120.3(3) . . . . ?
C14 C13 C18 C23 -83.1(5) . . . . ?
C17 C13 C18 C23 92.1(4) . . . . ?
Rh2 C13 C18 C23 -174.0(3) . . . . ?
C13 C18 C23 C24 179.4(3) . . . . ?

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

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


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

data_sample21c
_database_code_depnum_ccdc_archive 'CCDC 1953870'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1076(4)
_cell_length_b                   13.7017(5)
_cell_length_c                   22.0801(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2755.37(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8693
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      31.70
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.376
_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  0.545
_exptl_absorpt_correction_T_max  0.813

#==============================================================================
# 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            22097
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_theta_max         31.323
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8009
_reflns_number_gt                7450
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.840
_reflns_Friedel_fraction_full    0.990

#==============================================================================
# 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          0.0285
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0563
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8008
_refine_ls_number_parameters     337
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0249P)²+0.5346P] 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         0.35
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(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 0.67378(3) 0.36953(2) 0.63428(2) 0.02244(6) Uani 1 1 d . . . . .
Rh2 Rh 0.71926(3) 0.54136(2) 0.58495(2) 0.02237(6) Uani 1 1 d . . . . .
S1 S 0.43015(10) 0.39501(7) 0.61252(4) 0.03335(19) Uani 1 1 d . . . . .
S2 S 0.47124(10) 0.54827(7) 0.57004(4) 0.03348(19) Uani 1 1 d . . . . .
O1 O 0.3714(4) 0.3313(2) 0.56550(15) 0.0526(8) Uani 1 1 d . . . . .
O2 O 0.3352(4) 0.4077(3) 0.66495(14) 0.0535(8) Uani 1 1 d . . . . .
O3 O 0.4272(3) 0.5434(3) 0.50660(13) 0.0495(7) Uani 1 1 d . . . . .
O4 O 0.3944(3) 0.6218(3) 0.60561(16) 0.0533(8) Uani 1 1 d . . . . .
C1 C 0.8591(4) 0.2582(2) 0.63570(15) 0.0271(6) Uani 1 1 d . . . . .
C2 C 0.7209(4) 0.2113(2) 0.62693(16) 0.0312(7) Uani 1 1 d . . . . .
C3 C 0.6340(4) 0.2284(3) 0.68044(18) 0.0345(8) Uani 1 1 d . . . . .
C4 C 0.7177(5) 0.2881(3) 0.72064(14) 0.0328(7) Uani 1 1 d . . . . .
C5 C 0.8559(4) 0.3070(2) 0.69304(15) 0.0285(7) Uani 1 1 d . . . . .
C6A C 0.9906(5) 0.2470(3) 0.59526(18) 0.0378(8) Uani 0.58(2) 1 d . . P A 1
H6A1 H 1.0613 0.2979 0.6043 0.045 Uiso 0.58(2) 1 calc R U P A 1
H6A2 H 0.9608 0.2541 0.5533 0.045 Uiso 0.58(2) 1 calc R U P A 1
C11A C 1.0620(15) 0.1468(9) 0.6044(5) 0.047(3) Uani 0.58(2) 1 d . . P A 1
H11A H 0.9961 0.0973 0.5887 0.056 Uiso 0.58(2) 1 calc R U P A 1
H11B H 1.1515 0.1443 0.5806 0.056 Uiso 0.58(2) 1 calc R U P A 1
C12A C 1.0993(12) 0.1214(10) 0.6698(5) 0.054(3) Uani 0.58(2) 1 d . . P A 1
H12A H 1.1518 0.1747 0.6879 0.081 Uiso 0.58(2) 1 calc R U P A 1
H12B H 1.1592 0.0638 0.6706 0.081 Uiso 0.58(2) 1 calc R U P A 1
H12C H 1.0103 0.1098 0.6919 0.081 Uiso 0.58(2) 1 calc R U P A 1
C6B C 0.9906(5) 0.2470(3) 0.59526(18) 0.0378(8) Uani 0.42(2) 1 d . . P A 2
H6B1 H 1.0322 0.3111 0.5879 0.045 Uiso 0.42(2) 1 calc R U P A 2
H6B2 H 0.9582 0.2212 0.5566 0.045 Uiso 0.42(2) 1 calc R U P A 2
C11B C 1.1100(15) 0.1811(12) 0.6200(8) 0.045(3) Uani 0.42(2) 1 d . . P A 2
H11C H 1.1859 0.1740 0.5895 0.054 Uiso 0.42(2) 1 calc R U P A 2
H11D H 1.1540 0.2124 0.6550 0.054 Uiso 0.42(2) 1 calc R U P A 2
C12B C 1.0580(17) 0.0815(11) 0.6382(10) 0.064(5) Uani 0.42(2) 1 d . . P A 2
H12D H 0.9968 0.0867 0.6734 0.096 Uiso 0.42(2) 1 calc R U P A 2
H12E H 1.1411 0.0409 0.6471 0.096 Uiso 0.42(2) 1 calc R U P A 2
H12F H 1.0028 0.0532 0.6056 0.096 Uiso 0.42(2) 1 calc R U P A 2
C7 C 0.6760(6) 0.1502(3) 0.57326(19) 0.0469(10) Uani 1 1 d . . . . .
H7A H 0.6987 0.0829 0.5811 0.056 Uiso 1 1 calc R U . . .
H7B H 0.7284 0.1717 0.5380 0.056 Uiso 1 1 calc R U . . .
H7C H 0.5724 0.1571 0.5666 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4875(6) 0.1845(4) 0.6937(3) 0.0585(13) Uani 1 1 d . . . . .
H8A H 0.4262 0.2321 0.7132 0.070 Uiso 1 1 calc R U . . .
H8B H 0.4996 0.1292 0.7199 0.070 Uiso 1 1 calc R U . . .
H8C H 0.4423 0.1640 0.6565 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6716(7) 0.3183(4) 0.78332(18) 0.0573(13) Uani 1 1 d . . . . .
H9A H 0.7394 0.3658 0.7988 0.069 Uiso 1 1 calc R U . . .
H9B H 0.6712 0.2622 0.8094 0.069 Uiso 1 1 calc R U . . .
H9C H 0.5749 0.3460 0.7818 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9801(5) 0.3623(3) 0.72034(18) 0.0440(9) Uani 1 1 d . . . . .
H10A H 1.0330 0.3207 0.7477 0.053 Uiso 1 1 calc R U . . .
H10B H 0.9426 0.4176 0.7421 0.053 Uiso 1 1 calc R U . . .
H10C H 1.0448 0.3844 0.6889 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8009(4) 0.6925(2) 0.59628(16) 0.0305(7) Uani 1 1 d . . . . .
C14 C 0.7613(4) 0.6781(2) 0.53374(16) 0.0308(7) Uani 1 1 d . . . . .
C15 C 0.8536(4) 0.6032(2) 0.50938(15) 0.0299(7) Uani 1 1 d . . . . .
C16 C 0.9533(4) 0.5735(2) 0.55601(17) 0.0291(7) Uani 1 1 d . . . . .
C17 C 0.9221(4) 0.6294(3) 0.60903(15) 0.0282(6) Uani 1 1 d . . . . .
C18 C 0.7328(5) 0.7658(2) 0.63861(19) 0.0403(8) Uani 1 1 d . . . . .
H18A H 0.7446 0.7429 0.6799 0.048 Uiso 1 1 calc R U . . .
H18B H 0.6284 0.7697 0.6303 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6510(5) 0.7348(3) 0.4984(2) 0.0498(11) Uani 1 1 d . . . . .
H19A H 0.7001 0.7845 0.4753 0.060 Uiso 1 1 calc R U . . .
H19B H 0.5824 0.7648 0.5257 0.060 Uiso 1 1 calc R U . . .
H19C H 0.5996 0.6918 0.4714 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8559(6) 0.5705(4) 0.44452(18) 0.0496(11) Uani 1 1 d . . . . .
H20A H 0.9074 0.6178 0.4205 0.059 Uiso 1 1 calc R U . . .
H20B H 0.7570 0.5643 0.4299 0.059 Uiso 1 1 calc R U . . .
H20C H 0.9047 0.5086 0.4417 0.059 Uiso 1 1 calc R U . . .
C21 C 1.0752(4) 0.5022(3) 0.5484(2) 0.0397(9) Uani 1 1 d . . . . .
H21A H 1.1474 0.5287 0.5213 0.048 Uiso 1 1 calc R U . . .
H21B H 1.0372 0.4425 0.5320 0.048 Uiso 1 1 calc R U . . .
H21C H 1.1197 0.4896 0.5870 0.048 Uiso 1 1 calc R U . . .
C22 C 1.0103(5) 0.6269(3) 0.66638(19) 0.0472(10) Uani 1 1 d . . . . .
H22A H 0.9494 0.6462 0.6998 0.057 Uiso 1 1 calc R U . . .
H22B H 1.0917 0.6711 0.6630 0.057 Uiso 1 1 calc R U . . .
H22C H 1.0461 0.5620 0.6731 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7994(5) 0.8675(3) 0.63325(18) 0.0440(9) Uani 1 1 d . . . . .
H23A H 0.9036 0.8644 0.6421 0.053 Uiso 1 1 calc R U . . .
H23B H 0.7880 0.8909 0.5920 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7259(7) 0.9387(3) 0.6766(2) 0.0538(12) Uani 1 1 d . . . . .
H24A H 0.7294 0.9129 0.7170 0.065 Uiso 1 1 calc R U . . .
H24B H 0.6254 0.9481 0.6648 0.065 Uiso 1 1 calc R U . . .
H24C H 0.7765 1.0002 0.6754 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7044(4) 0.4061(2) 0.54559(13) 0.0277(7) Uani 1 1 d . . . . .
H25A H 0.6199 0.3964 0.5195 0.033 Uiso 1 1 calc R U . . .
H25B H 0.7944 0.3819 0.5275 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6656(5) 0.5059(2) 0.67221(14) 0.0294(7) Uani 1 1 d . . . . .
H26A H 0.5690 0.5270 0.6853 0.035 Uiso 1 1 calc R U . . .
H26B H 0.7408 0.5194 0.7021 0.035 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 C25 2.041(3) . ?
Rh1 C26 2.049(3) . ?
Rh1 C3 2.215(3) . ?
Rh1 C2 2.216(3) . ?
Rh1 C4 2.245(3) . ?
Rh1 C5 2.273(3) . ?
Rh1 C1 2.275(3) . ?
Rh1 S1 2.2970(9) . ?
Rh1 Rh2 2.6270(3) . ?
Rh2 C26 2.046(3) . ?
Rh2 C25 2.052(3) . ?
Rh2 C13 2.215(3) . ?
Rh2 C14 2.222(3) . ?
Rh2 C15 2.236(3) . ?
Rh2 C16 2.268(3) . ?
Rh2 C17 2.270(3) . ?
Rh2 S2 2.2847(9) . ?
S1 O2 1.456(3) . ?
S1 O1 1.459(3) . ?
S1 S2 2.3300(13) . ?
S2 O4 1.456(3) . ?
S2 O3 1.459(3) . ?
C1 C2 1.426(5) . ?
C1 C5 1.433(5) . ?
C1 C6B 1.502(5) . ?
C1 C6A 1.502(5) . ?
C2 C3 1.441(5) . ?
C2 C7 1.507(5) . ?
C3 C4 1.428(6) . ?
C3 C8 1.493(6) . ?
C4 C5 1.422(5) . ?
C4 C9 1.504(5) . ?
C5 C10 1.489(5) . ?
C6A C11A 1.533(10) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.523(15) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.516(13) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.50(2) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.430(5) . ?
C13 C14 1.440(5) . ?
C13 C18 1.505(5) . ?
C14 C15 1.431(5) . ?
C14 C19 1.491(5) . ?
C15 C16 1.432(5) . ?
C15 C20 1.501(5) . ?
C16 C17 1.428(5) . ?
C16 C21 1.488(5) . ?
C17 C22 1.500(5) . ?
C18 C23 1.525(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.522(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 99.99(12) . . ?
C25 Rh1 C3 132.70(14) . . ?
C26 Rh1 C3 127.00(14) . . ?
C25 Rh1 C2 98.24(13) . . ?
C26 Rh1 C2 158.31(13) . . ?
C3 Rh1 C2 37.96(14) . . ?
C25 Rh1 C4 155.88(14) . . ?
C26 Rh1 C4 96.45(13) . . ?
C3 Rh1 C4 37.34(14) . . ?
C2 Rh1 C4 62.73(13) . . ?
C25 Rh1 C5 122.71(14) . . ?
C26 Rh1 C5 97.86(14) . . ?
C3 Rh1 C5 61.85(13) . . ?
C2 Rh1 C5 62.11(13) . . ?
C4 Rh1 C5 36.68(14) . . ?
C25 Rh1 C1 94.37(13) . . ?
C26 Rh1 C1 129.27(14) . . ?
C3 Rh1 C1 61.96(13) . . ?
C2 Rh1 C1 37.00(13) . . ?
C4 Rh1 C1 61.51(13) . . ?
C5 Rh1 C1 36.72(12) . . ?
C25 Rh1 S1 83.92(11) . . ?
C26 Rh1 S1 84.93(12) . . ?
C3 Rh1 S1 94.06(10) . . ?
C2 Rh1 S1 108.68(11) . . ?
C4 Rh1 S1 115.18(11) . . ?
C5 Rh1 S1 151.83(9) . . ?
C1 Rh1 S1 145.21(9) . . ?
C25 Rh1 Rh2 50.25(9) . . ?
C26 Rh1 Rh2 50.05(9) . . ?
C3 Rh1 Rh2 177.05(11) . . ?
C2 Rh1 Rh2 144.68(10) . . ?
C4 Rh1 Rh2 140.29(10) . . ?
C5 Rh1 Rh2 117.33(9) . . ?
C1 Rh1 Rh2 119.32(8) . . ?
S1 Rh1 Rh2 85.95(2) . . ?
C26 Rh2 C25 99.70(13) . . ?
C26 Rh2 C13 101.31(13) . . ?
C25 Rh2 C13 156.18(13) . . ?
C26 Rh2 C14 136.11(13) . . ?
C25 Rh2 C14 123.89(13) . . ?
C13 Rh2 C14 37.89(13) . . ?
C26 Rh2 C15 157.44(14) . . ?
C25 Rh2 C15 93.57(13) . . ?
C13 Rh2 C15 63.01(13) . . ?
C14 Rh2 C15 37.45(13) . . ?
C26 Rh2 C16 122.40(15) . . ?
C25 Rh2 C16 96.77(14) . . ?
C13 Rh2 C16 62.28(13) . . ?
C14 Rh2 C16 62.02(13) . . ?
C15 Rh2 C16 37.07(13) . . ?
C26 Rh2 C17 95.75(14) . . ?
C25 Rh2 C17 129.28(14) . . ?
C13 Rh2 C17 37.18(13) . . ?
C14 Rh2 C17 61.99(13) . . ?
C15 Rh2 C17 61.84(12) . . ?
C16 Rh2 C17 36.67(13) . . ?
C26 Rh2 S2 84.80(12) . . ?
C25 Rh2 S2 84.91(11) . . ?
C13 Rh2 S2 108.02(10) . . ?
C14 Rh2 S2 93.57(10) . . ?
C15 Rh2 S2 114.68(10) . . ?
C16 Rh2 S2 151.69(10) . . ?
C17 Rh2 S2 144.73(10) . . ?
C26 Rh2 Rh1 50.14(9) . . ?
C25 Rh2 Rh1 49.88(8) . . ?
C13 Rh2 Rh1 147.60(9) . . ?
C14 Rh2 Rh1 173.74(10) . . ?
C15 Rh2 Rh1 137.35(9) . . ?
C16 Rh2 Rh1 116.04(9) . . ?
C17 Rh2 Rh1 120.51(9) . . ?
S2 Rh2 Rh1 86.62(3) . . ?
O2 S1 O1 114.8(2) . . ?
O2 S1 Rh1 115.20(14) . . ?
O1 S1 Rh1 114.35(15) . . ?
O2 S1 S2 107.96(15) . . ?
O1 S1 S2 108.19(14) . . ?
Rh1 S1 S2 93.79(4) . . ?
O4 S2 O3 114.7(2) . . ?
O4 S2 Rh2 115.21(15) . . ?
O3 S2 Rh2 114.10(13) . . ?
O4 S2 S1 109.21(15) . . ?
O3 S2 S1 107.56(15) . . ?
Rh2 S2 S1 93.64(4) . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 C6B 125.3(3) . . ?
C5 C1 C6B 126.1(3) . . ?
C2 C1 C6A 125.3(3) . . ?
C5 C1 C6A 126.1(3) . . ?
C2 C1 Rh1 69.25(19) . . ?
C5 C1 Rh1 71.56(19) . . ?
C6B C1 Rh1 130.7(2) . . ?
C6A C1 Rh1 130.7(2) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 C7 125.9(4) . . ?
C1 C2 Rh1 73.74(18) . . ?
C3 C2 Rh1 71.0(2) . . ?
C7 C2 Rh1 123.3(3) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C8 125.9(4) . . ?
C2 C3 C8 125.9(4) . . ?
C4 C3 Rh1 72.46(19) . . ?
C2 C3 Rh1 71.06(19) . . ?
C8 C3 Rh1 126.0(3) . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 C9 126.3(4) . . ?
C3 C4 C9 125.5(4) . . ?
C5 C4 Rh1 72.75(18) . . ?
C3 C4 Rh1 70.21(19) . . ?
C9 C4 Rh1 126.6(3) . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 C10 126.3(3) . . ?
C1 C5 C10 125.5(3) . . ?
C4 C5 Rh1 70.6(2) . . ?
C1 C5 Rh1 71.72(18) . . ?
C10 C5 Rh1 126.4(3) . . ?
C1 C6A C11A 110.6(5) . . ?
C1 C6A H6A1 109.5 . . ?
C11A C6A H6A1 109.5 . . ?
C1 C6A H6A2 109.5 . . ?
C11A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C12A C11A C6A 115.1(10) . . ?
C12A C11A H11A 108.5 . . ?
C6A C11A H11A 108.5 . . ?
C12A C11A H11B 108.5 . . ?
C6A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 114.7(6) . . ?
C1 C6B H6B1 108.6 . . ?
C11B C6B H6B1 108.6 . . ?
C1 C6B H6B2 108.6 . . ?
C11B C6B H6B2 108.6 . . ?
H6B1 C6B H6B2 107.6 . . ?
C12B C11B C6B 114.3(14) . . ?
C12B C11B H11C 108.7 . . ?
C6B C11B H11C 108.7 . . ?
C12B C11B H11D 108.7 . . ?
C6B C11B H11D 108.7 . . ?
H11C C11B H11D 107.6 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.4(3) . . ?
C17 C13 C18 126.8(3) . . ?
C14 C13 C18 125.7(3) . . ?
C17 C13 Rh2 73.51(18) . . ?
C14 C13 Rh2 71.32(19) . . ?
C18 C13 Rh2 123.7(2) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 124.9(4) . . ?
C13 C14 C19 126.8(4) . . ?
C15 C14 Rh2 71.81(18) . . ?
C13 C14 Rh2 70.78(18) . . ?
C19 C14 Rh2 126.1(3) . . ?
C14 C15 C16 107.8(3) . . ?
C14 C15 C20 125.5(4) . . ?
C16 C15 C20 126.3(4) . . ?
C14 C15 Rh2 70.74(19) . . ?
C16 C15 Rh2 72.69(19) . . ?
C20 C15 Rh2 127.4(3) . . ?
C17 C16 C15 108.1(3) . . ?
C17 C16 C21 126.4(4) . . ?
C15 C16 C21 125.4(3) . . ?
C17 C16 Rh2 71.7(2) . . ?
C15 C16 Rh2 70.23(19) . . ?
C21 C16 Rh2 127.3(2) . . ?
C16 C17 C13 108.5(3) . . ?
C16 C17 C22 125.0(4) . . ?
C13 C17 C22 126.4(4) . . ?
C16 C17 Rh2 71.60(19) . . ?
C13 C17 Rh2 69.31(18) . . ?
C22 C17 Rh2 128.4(3) . . ?
C13 C18 C23 113.4(3) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C24 C23 C18 111.3(4) . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.87(11) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.81(12) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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 -2.2(4) . . . . ?
C6B C1 C2 C3 170.7(3) . . . . ?
C6A C1 C2 C3 170.7(3) . . . . ?
Rh1 C1 C2 C3 -63.4(2) . . . . ?
C5 C1 C2 C7 -179.1(3) . . . . ?
C6B C1 C2 C7 -6.2(5) . . . . ?
C6A C1 C2 C7 -6.2(5) . . . . ?
Rh1 C1 C2 C7 119.7(4) . . . . ?
C5 C1 C2 Rh1 61.3(2) . . . . ?
C6B C1 C2 Rh1 -125.8(3) . . . . ?
C6A C1 C2 Rh1 -125.8(3) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C7 C2 C3 C4 178.7(3) . . . . ?
Rh1 C2 C3 C4 -63.5(2) . . . . ?
C1 C2 C3 C8 -173.4(4) . . . . ?
C7 C2 C3 C8 3.5(6) . . . . ?
Rh1 C2 C3 C8 121.3(4) . . . . ?
C1 C2 C3 Rh1 65.3(2) . . . . ?
C7 C2 C3 Rh1 -117.8(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C8 C3 C4 C5 174.5(4) . . . . ?
Rh1 C3 C4 C5 -63.3(2) . . . . ?
C2 C3 C4 C9 -176.1(4) . . . . ?
C8 C3 C4 C9 -0.8(6) . . . . ?
Rh1 C3 C4 C9 121.4(4) . . . . ?
C2 C3 C4 Rh1 62.6(2) . . . . ?
C8 C3 C4 Rh1 -122.2(4) . . . . ?
C3 C4 C5 C1 -0.6(4) . . . . ?
C9 C4 C5 C1 174.7(4) . . . . ?
Rh1 C4 C5 C1 -62.3(2) . . . . ?
C3 C4 C5 C10 -176.9(3) . . . . ?
C9 C4 C5 C10 -1.6(6) . . . . ?
Rh1 C4 C5 C10 121.5(4) . . . . ?
C3 C4 C5 Rh1 61.7(2) . . . . ?
C9 C4 C5 Rh1 -123.1(4) . . . . ?
C2 C1 C5 C4 1.7(4) . . . . ?
C6B C1 C5 C4 -171.1(3) . . . . ?
C6A C1 C5 C4 -171.1(3) . . . . ?
Rh1 C1 C5 C4 61.5(2) . . . . ?
C2 C1 C5 C10 178.0(3) . . . . ?
C6B C1 C5 C10 5.2(5) . . . . ?
C6A C1 C5 C10 5.2(5) . . . . ?
Rh1 C1 C5 C10 -122.2(3) . . . . ?
C2 C1 C5 Rh1 -59.8(2) . . . . ?
C6B C1 C5 Rh1 127.4(3) . . . . ?
C6A C1 C5 Rh1 127.4(3) . . . . ?
C2 C1 C6A C11A -73.7(7) . . . . ?
C5 C1 C6A C11A 97.9(7) . . . . ?
Rh1 C1 C6A C11A -165.8(7) . . . . ?
C1 C6A C11A C12A -52.9(14) . . . . ?
C2 C1 C6B C11B -103.4(9) . . . . ?
C5 C1 C6B C11B 68.2(10) . . . . ?
Rh1 C1 C6B C11B 164.5(9) . . . . ?
C1 C6B C11B C12B 54(2) . . . . ?
C17 C13 C14 C15 2.7(4) . . . . ?
C18 C13 C14 C15 178.9(3) . . . . ?
Rh2 C13 C14 C15 -62.5(2) . . . . ?
C17 C13 C14 C19 -173.5(4) . . . . ?
C18 C13 C14 C19 2.6(6) . . . . ?
Rh2 C13 C14 C19 121.3(4) . . . . ?
C17 C13 C14 Rh2 65.2(2) . . . . ?
C18 C13 C14 Rh2 -118.6(3) . . . . ?
C13 C14 C15 C16 -1.9(4) . . . . ?
C19 C14 C15 C16 174.5(3) . . . . ?
Rh2 C14 C15 C16 -63.7(2) . . . . ?
C13 C14 C15 C20 -175.5(4) . . . . ?
C19 C14 C15 C20 0.9(6) . . . . ?
Rh2 C14 C15 C20 122.7(4) . . . . ?
C13 C14 C15 Rh2 61.8(2) . . . . ?
C19 C14 C15 Rh2 -121.9(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C20 C15 C16 C17 173.9(4) . . . . ?
Rh2 C15 C16 C17 -62.1(2) . . . . ?
C14 C15 C16 C21 -175.3(3) . . . . ?
C20 C15 C16 C21 -1.8(6) . . . . ?
Rh2 C15 C16 C21 122.3(3) . . . . ?
C14 C15 C16 Rh2 62.4(2) . . . . ?
C20 C15 C16 Rh2 -124.0(4) . . . . ?
C15 C16 C17 C13 1.4(4) . . . . ?
C21 C16 C17 C13 176.9(3) . . . . ?
Rh2 C16 C17 C13 -59.8(2) . . . . ?
C15 C16 C17 C22 -174.4(3) . . . . ?
C21 C16 C17 C22 1.2(6) . . . . ?
Rh2 C16 C17 C22 124.5(4) . . . . ?
C15 C16 C17 Rh2 61.1(2) . . . . ?
C21 C16 C17 Rh2 -123.3(3) . . . . ?
C14 C13 C17 C16 -2.5(4) . . . . ?
C18 C13 C17 C16 -178.7(3) . . . . ?
Rh2 C13 C17 C16 61.2(2) . . . . ?
C14 C13 C17 C22 173.1(3) . . . . ?
C18 C13 C17 C22 -3.0(6) . . . . ?
Rh2 C13 C17 C22 -123.1(4) . . . . ?
C14 C13 C17 Rh2 -63.7(2) . . . . ?
C18 C13 C17 Rh2 120.1(3) . . . . ?
C17 C13 C18 C23 91.8(5) . . . . ?
C14 C13 C18 C23 -83.7(5) . . . . ?
Rh2 C13 C18 C23 -174.0(3) . . . . ?
C13 C18 C23 C24 179.5(4) . . . . ?

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

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


####################################################################### 
# 
# 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_sample17
_database_code_depnum_ccdc_archive 'CCDC 1953864'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1739(3)
_cell_length_b                   13.7586(5)
_cell_length_c                   21.9560(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2771.29(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10666
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      31.54
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.368
_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  0.520
_exptl_absorpt_correction_T_max  0.682

#==============================================================================
# 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            31251
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_theta_max         31.373
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8223
_reflns_number_gt                7539
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.868
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0371
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0732
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8223
_refine_ls_number_parameters     355
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0362P)²+1.5010P] 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         1.25
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.66564(3) 0.37091(2) 0.63524(2) 0.02992(8) Uani 1 1 d . . . . .
Rh2 Rh 0.69842(3) 0.54329(2) 0.58586(2) 0.02928(8) Uani 1 1 d . . . . .
S1 S 0.41727(15) 0.37177(14) 0.62489(10) 0.0717(5) Uani 1 1 d . . . . .
S2 S 0.45406(14) 0.56526(11) 0.57370(9) 0.0608(4) Uani 1 1 d . . . . .
O1 O 0.3704(6) 0.3125(5) 0.5737(3) 0.096(2) Uani 0.9697 1 d . . P . .
O2 O 0.3277(14) 0.3926(14) 0.6611(8) 0.088(5) Uani 0.3254 1 d . . P . .
O3 O 0.4012(6) 0.5498(5) 0.5155(3) 0.0685(15) Uani 0.811 1 d . . P . .
O4 O 0.3971(5) 0.6491(5) 0.6042(3) 0.0878(18) Uani 0.9959 1 d . . P . .
O5 O 0.3876(18) 0.4512(15) 0.5565(10) 0.060(5) Uani 0.2193 1 d . . P . .
O6 O 0.3646(6) 0.4866(5) 0.6220(3) 0.0607(17) Uani 0.6787 1 d . . P . .
C1 C 0.8578(5) 0.2625(3) 0.6335(2) 0.0336(8) Uani 1 1 d . . . . .
C2 C 0.7214(6) 0.2136(3) 0.6278(2) 0.0395(10) Uani 1 1 d . . . . .
C3 C 0.6423(6) 0.2287(4) 0.6837(2) 0.0453(11) Uani 1 1 d . . . . .
C4 C 0.7262(6) 0.2912(4) 0.7212(2) 0.0458(12) Uani 1 1 d . . . . .
C5 C 0.8585(6) 0.3117(3) 0.6906(2) 0.0387(9) Uani 1 1 d . . . . .
C6A C 0.9858(6) 0.2494(4) 0.5920(2) 0.0438(10) Uani 0.69(3) 1 d . . P A 1
H6A1 H 1.0562 0.3006 0.5995 0.053 Uiso 0.69(3) 1 calc R U P A 1
H6A2 H 0.9535 0.2550 0.5500 0.053 Uiso 0.69(3) 1 calc R U P A 1
C11A C 1.0584(18) 0.1515(11) 0.6010(6) 0.057(3) Uani 0.69(3) 1 d . . P A 1
H11A H 1.1455 0.1489 0.5760 0.068 Uiso 0.69(3) 1 calc R U P A 1
H11B H 0.9928 0.1011 0.5868 0.068 Uiso 0.69(3) 1 calc R U P A 1
C12A C 1.1006(14) 0.1294(11) 0.6673(5) 0.066(4) Uani 0.69(3) 1 d . . P A 1
H12A H 1.1561 0.1826 0.6835 0.099 Uiso 0.69(3) 1 calc R U P A 1
H12B H 1.1582 0.0712 0.6687 0.099 Uiso 0.69(3) 1 calc R U P A 1
H12C H 1.0140 0.1206 0.6912 0.099 Uiso 0.69(3) 1 calc R U P A 1
C6B C 0.9858(6) 0.2494(4) 0.5920(2) 0.0438(10) Uani 0.31(3) 1 d . . P A 2
H6B1 H 1.0335 0.3115 0.5858 0.053 Uiso 0.31(3) 1 calc R U P A 2
H6B2 H 0.9523 0.2261 0.5527 0.053 Uiso 0.31(3) 1 calc R U P A 2
C11B C 1.096(3) 0.176(2) 0.6190(15) 0.052(6) Uani 0.31(3) 1 d . . P A 2
H11C H 1.1739 0.1679 0.5897 0.062 Uiso 0.31(3) 1 calc R U P A 2
H11D H 1.1382 0.2055 0.6551 0.062 Uiso 0.31(3) 1 calc R U P A 2
C12B C 1.044(3) 0.0799(19) 0.6359(19) 0.079(12) Uani 0.31(3) 1 d . . P A 2
H12D H 0.9808 0.0849 0.6705 0.118 Uiso 0.31(3) 1 calc R U P A 2
H12E H 1.1260 0.0394 0.6460 0.118 Uiso 0.31(3) 1 calc R U P A 2
H12F H 0.9920 0.0518 0.6023 0.118 Uiso 0.31(3) 1 calc R U P A 2
C7 C 0.6747(8) 0.1514(4) 0.5754(3) 0.0605(15) Uani 1 1 d . . . . .
H7A H 0.7214 0.1736 0.5388 0.073 Uiso 1 1 calc R U . . .
H7B H 0.5708 0.1556 0.5706 0.073 Uiso 1 1 calc R U . . .
H7C H 0.7018 0.0851 0.5830 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5007(8) 0.1809(5) 0.7007(4) 0.076(2) Uani 1 1 d . . . . .
H8A H 0.4356 0.2285 0.7174 0.092 Uiso 1 1 calc R U . . .
H8B H 0.5185 0.1311 0.7304 0.092 Uiso 1 1 calc R U . . .
H8C H 0.4575 0.1525 0.6651 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6889(9) 0.3210(5) 0.7854(2) 0.073(2) Uani 1 1 d . . . . .
H9A H 0.7101 0.2684 0.8127 0.087 Uiso 1 1 calc R U . . .
H9B H 0.5871 0.3367 0.7878 0.087 Uiso 1 1 calc R U . . .
H9C H 0.7457 0.3768 0.7966 0.087 Uiso 1 1 calc R U . . .
C10 C 0.9843(7) 0.3665(4) 0.7167(3) 0.0563(13) Uani 1 1 d . . . . .
H10A H 1.0427 0.3235 0.7410 0.068 Uiso 1 1 calc R U . . .
H10B H 0.9488 0.4187 0.7416 0.068 Uiso 1 1 calc R U . . .
H10C H 1.0425 0.3925 0.6842 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7858(5) 0.6933(3) 0.5958(2) 0.0355(9) Uani 1 1 d . . . . .
C14 C 0.7428(5) 0.6782(3) 0.5329(2) 0.0385(10) Uani 1 1 d . . . . .
C15 C 0.8294(5) 0.6036(3) 0.5082(2) 0.0373(9) Uani 1 1 d . . . . .
C16 C 0.9300(5) 0.5719(3) 0.5545(2) 0.0339(9) Uani 1 1 d . . . . .
C17 C 0.9051(5) 0.6282(3) 0.6074(2) 0.0366(9) Uani 1 1 d . . . . .
C18 C 0.7249(7) 0.7677(3) 0.6388(3) 0.0514(12) Uani 1 1 d . . . . .
H18A H 0.7358 0.7440 0.6802 0.062 Uiso 1 1 calc R U . . .
H18B H 0.6214 0.7748 0.6310 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6348(7) 0.7375(4) 0.4986(3) 0.0586(15) Uani 1 1 d . . . . .
H19A H 0.6852 0.7816 0.4720 0.070 Uiso 1 1 calc R U . . .
H19B H 0.5761 0.7738 0.5268 0.070 Uiso 1 1 calc R U . . .
H19C H 0.5735 0.6955 0.4750 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8290(9) 0.5709(5) 0.4427(2) 0.0642(17) Uani 1 1 d . . . . .
H20A H 0.8836 0.6161 0.4185 0.077 Uiso 1 1 calc R U . . .
H20B H 0.7304 0.5680 0.4281 0.077 Uiso 1 1 calc R U . . .
H20C H 0.8726 0.5076 0.4398 0.077 Uiso 1 1 calc R U . . .
C21 C 1.0490(6) 0.4999(4) 0.5448(3) 0.0517(13) Uani 1 1 d . . . . .
H21A H 1.0921 0.4834 0.5833 0.062 Uiso 1 1 calc R U . . .
H21B H 1.1219 0.5274 0.5186 0.062 Uiso 1 1 calc R U . . .
H21C H 1.0096 0.4424 0.5263 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9967(6) 0.6267(4) 0.6636(3) 0.0533(13) Uani 1 1 d . . . . .
H22A H 1.0811 0.6669 0.6576 0.064 Uiso 1 1 calc R U . . .
H22B H 1.0270 0.5613 0.6719 0.064 Uiso 1 1 calc R U . . .
H22C H 0.9411 0.6510 0.6973 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7961(8) 0.8668(3) 0.6343(3) 0.0579(13) Uani 1 1 d . . . . .
H23A H 0.7867 0.8909 0.5930 0.069 Uiso 1 1 calc R U . . .
H23B H 0.8991 0.8609 0.6434 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7267(10) 0.9386(4) 0.6780(3) 0.078(2) Uani 1 1 d . . . . .
H24A H 0.6286 0.9519 0.6654 0.093 Uiso 1 1 calc R U . . .
H24B H 0.7819 0.9979 0.6781 0.093 Uiso 1 1 calc R U . . .
H24C H 0.7258 0.9115 0.7183 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6775(6) 0.4090(3) 0.54626(18) 0.0392(10) Uani 1 1 d . . . . .
H25A H 0.5888 0.3993 0.5230 0.047 Uiso 1 1 calc R U . . .
H25B H 0.7632 0.3858 0.5248 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6538(6) 0.5059(3) 0.6744(2) 0.0410(10) Uani 1 1 d . . . . .
H26A H 0.7302 0.5206 0.7035 0.049 Uiso 1 1 calc R U . . .
H26B H 0.5580 0.5246 0.6891 0.049 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 C25 2.026(4) . ?
Rh1 C26 2.049(5) . ?
Rh1 C2 2.230(4) . ?
Rh1 C3 2.237(5) . ?
Rh1 C4 2.252(5) . ?
Rh1 S1 2.2899(14) . ?
Rh1 C5 2.296(5) . ?
Rh1 C1 2.310(4) . ?
Rh1 Rh2 2.6252(4) . ?
Rh2 C25 2.051(4) . ?
Rh2 C26 2.053(4) . ?
Rh2 C13 2.225(4) . ?
Rh2 C14 2.228(4) . ?
Rh2 C15 2.245(4) . ?
Rh2 C16 2.268(4) . ?
Rh2 C17 2.277(4) . ?
Rh2 S2 2.2777(13) . ?
S1 O2 1.179(13) . ?
S1 O1 1.453(7) . ?
S1 O6 1.653(7) . ?
S1 O5 1.88(2) . ?
S2 O3 1.384(6) . ?
S2 O4 1.433(6) . ?
S2 O6 1.724(6) . ?
S2 O5 1.73(2) . ?
O2 O6 1.589(18) . ?
O3 O5 1.63(2) . ?
O5 O6 1.53(2) . ?
C1 C5 1.425(6) . ?
C1 C2 1.427(6) . ?
C1 C6B 1.498(6) . ?
C1 C6A 1.498(6) . ?
C2 C3 1.440(7) . ?
C2 C7 1.497(7) . ?
C3 C4 1.417(8) . ?
C3 C8 1.504(8) . ?
C4 C5 1.415(7) . ?
C4 C9 1.507(7) . ?
C5 C10 1.493(7) . ?
C6A C11A 1.516(14) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.537(17) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.55(3) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.45(4) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.437(6) . ?
C13 C14 1.452(6) . ?
C13 C18 1.501(7) . ?
C14 C15 1.407(7) . ?
C14 C19 1.488(7) . ?
C15 C16 1.441(6) . ?
C15 C20 1.505(7) . ?
C16 C17 1.415(7) . ?
C16 C21 1.489(6) . ?
C17 C22 1.492(6) . ?
C18 C23 1.515(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.518(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 99.97(17) . . ?
C25 Rh1 C2 99.71(18) . . ?
C26 Rh1 C2 157.25(19) . . ?
C25 Rh1 C3 133.65(19) . . ?
C26 Rh1 C3 125.98(18) . . ?
C2 Rh1 C3 37.61(18) . . ?
C25 Rh1 C4 157.1(2) . . ?
C26 Rh1 C4 95.87(19) . . ?
C2 Rh1 C4 62.10(18) . . ?
C3 Rh1 C4 36.8(2) . . ?
C25 Rh1 S1 87.50(17) . . ?
C26 Rh1 S1 89.09(17) . . ?
C2 Rh1 S1 103.06(14) . . ?
C3 Rh1 S1 87.52(15) . . ?
C4 Rh1 S1 109.34(16) . . ?
C25 Rh1 C5 124.2(2) . . ?
C26 Rh1 C5 98.0(2) . . ?
C2 Rh1 C5 61.17(17) . . ?
C3 Rh1 C5 60.75(19) . . ?
C4 Rh1 C5 36.23(18) . . ?
S1 Rh1 C5 145.19(13) . . ?
C25 Rh1 C1 96.34(19) . . ?
C26 Rh1 C1 129.24(19) . . ?
C2 Rh1 C1 36.57(16) . . ?
C3 Rh1 C1 61.05(17) . . ?
C4 Rh1 C1 60.73(17) . . ?
S1 Rh1 C1 139.57(12) . . ?
C5 Rh1 C1 36.06(15) . . ?
C25 Rh1 Rh2 50.33(12) . . ?
C26 Rh1 Rh2 50.28(12) . . ?
C2 Rh1 Rh2 145.14(13) . . ?
C3 Rh1 Rh2 175.89(15) . . ?
C4 Rh1 Rh2 139.25(15) . . ?
S1 Rh1 Rh2 93.92(5) . . ?
C5 Rh1 Rh2 116.81(12) . . ?
C1 Rh1 Rh2 119.30(10) . . ?
C25 Rh2 C26 99.03(18) . . ?
C25 Rh2 C13 155.66(18) . . ?
C26 Rh2 C13 102.20(18) . . ?
C25 Rh2 C14 123.12(17) . . ?
C26 Rh2 C14 137.72(19) . . ?
C13 Rh2 C14 38.06(17) . . ?
C25 Rh2 C15 93.47(17) . . ?
C26 Rh2 C15 156.8(2) . . ?
C13 Rh2 C15 62.58(16) . . ?
C14 Rh2 C15 36.68(17) . . ?
C25 Rh2 C16 96.62(19) . . ?
C26 Rh2 C16 121.2(2) . . ?
C13 Rh2 C16 62.05(16) . . ?
C14 Rh2 C16 61.68(16) . . ?
C15 Rh2 C16 37.23(16) . . ?
C25 Rh2 C17 128.9(2) . . ?
C26 Rh2 C17 95.6(2) . . ?
C13 Rh2 C17 37.20(16) . . ?
C14 Rh2 C17 61.88(17) . . ?
C15 Rh2 C17 61.50(17) . . ?
C16 Rh2 C17 36.28(17) . . ?
C25 Rh2 S2 88.72(17) . . ?
C26 Rh2 S2 87.02(17) . . ?
C13 Rh2 S2 104.07(12) . . ?
C14 Rh2 S2 90.47(13) . . ?
C15 Rh2 S2 112.87(13) . . ?
C16 Rh2 S2 149.70(12) . . ?
C17 Rh2 S2 140.88(13) . . ?
C25 Rh2 Rh1 49.50(11) . . ?
C26 Rh2 Rh1 50.15(13) . . ?
C13 Rh2 Rh1 147.00(12) . . ?
C14 Rh2 Rh1 171.60(13) . . ?
C15 Rh2 Rh1 135.13(12) . . ?
C16 Rh2 Rh1 112.93(10) . . ?
C17 Rh2 Rh1 118.24(11) . . ?
S2 Rh2 Rh1 93.19(4) . . ?
O2 S1 O1 116.8(9) . . ?
O2 S1 O6 65.8(9) . . ?
O1 S1 O6 114.8(4) . . ?
O2 S1 O5 107.3(11) . . ?
O1 S1 O5 70.4(7) . . ?
O6 S1 O5 51.0(8) . . ?
O2 S1 Rh1 128.9(9) . . ?
O1 S1 Rh1 111.6(3) . . ?
O6 S1 Rh1 107.4(2) . . ?
O5 S1 Rh1 103.1(5) . . ?
O3 S2 O4 115.4(4) . . ?
O3 S2 O6 107.8(4) . . ?
O4 S2 O6 92.5(4) . . ?
O3 S2 O5 62.2(7) . . ?
O4 S2 O5 134.9(8) . . ?
O6 S2 O5 52.8(8) . . ?
O3 S2 Rh2 115.6(3) . . ?
O4 S2 Rh2 114.3(2) . . ?
O6 S2 Rh2 108.3(2) . . ?
O5 S2 Rh2 104.6(6) . . ?
S1 O2 O6 71.6(8) . . ?
S2 O3 O5 69.2(8) . . ?
O6 O5 O3 105.3(13) . . ?
O6 O5 S2 63.5(9) . . ?
O3 O5 S2 48.6(6) . . ?
O6 O5 S1 56.9(7) . . ?
O3 O5 S1 156.0(13) . . ?
S2 O5 S1 107.6(11) . . ?
O5 O6 O2 106.1(11) . . ?
O5 O6 S1 72.1(8) . . ?
O2 O6 S1 42.6(6) . . ?
O5 O6 S2 63.6(8) . . ?
O2 O6 S2 160.9(6) . . ?
S1 O6 S2 119.0(4) . . ?
C5 C1 C2 107.7(4) . . ?
C5 C1 C6B 126.2(4) . . ?
C2 C1 C6B 125.3(4) . . ?
C5 C1 C6A 126.2(4) . . ?
C2 C1 C6A 125.3(4) . . ?
C5 C1 Rh1 71.4(3) . . ?
C2 C1 Rh1 68.7(2) . . ?
C6B C1 Rh1 133.3(3) . . ?
C6A C1 Rh1 133.3(3) . . ?
C1 C2 C3 107.4(4) . . ?
C1 C2 C7 126.0(5) . . ?
C3 C2 C7 126.4(5) . . ?
C1 C2 Rh1 74.7(2) . . ?
C3 C2 Rh1 71.5(3) . . ?
C7 C2 Rh1 123.0(4) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 C8 126.2(6) . . ?
C2 C3 C8 125.6(6) . . ?
C4 C3 Rh1 72.2(3) . . ?
C2 C3 Rh1 70.9(2) . . ?
C8 C3 Rh1 125.7(4) . . ?
C5 C4 C3 108.1(4) . . ?
C5 C4 C9 125.7(6) . . ?
C3 C4 C9 125.8(6) . . ?
C5 C4 Rh1 73.6(3) . . ?
C3 C4 Rh1 71.0(3) . . ?
C9 C4 Rh1 126.5(4) . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 C10 125.6(5) . . ?
C1 C5 C10 125.5(5) . . ?
C4 C5 Rh1 70.2(3) . . ?
C1 C5 Rh1 72.5(2) . . ?
C10 C5 Rh1 128.3(3) . . ?
C1 C6A C11A 111.8(7) . . ?
C1 C6A H6A1 109.3 . . ?
C11A C6A H6A1 109.3 . . ?
C1 C6A H6A2 109.3 . . ?
C11A C6A H6A2 109.3 . . ?
H6A1 C6A H6A2 107.9 . . ?
C6A C11A C12A 114.3(11) . . ?
C6A C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
C6A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 110.8(11) . . ?
C1 C6B H6B1 109.5 . . ?
C11B C6B H6B1 109.5 . . ?
C1 C6B H6B2 109.5 . . ?
C11B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 108.1 . . ?
C12B C11B C6B 119(3) . . ?
C12B C11B H11C 107.6 . . ?
C6B C11B H11C 107.6 . . ?
C12B C11B H11D 107.6 . . ?
C6B C11B H11D 107.6 . . ?
H11C C11B H11D 107.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 106.6(4) . . ?
C17 C13 C18 126.7(4) . . ?
C14 C13 C18 126.5(4) . . ?
C17 C13 Rh2 73.4(2) . . ?
C14 C13 Rh2 71.1(2) . . ?
C18 C13 Rh2 124.1(3) . . ?
C15 C14 C13 108.6(4) . . ?
C15 C14 C19 125.5(5) . . ?
C13 C14 C19 125.7(5) . . ?
C15 C14 Rh2 72.3(2) . . ?
C13 C14 Rh2 70.9(2) . . ?
C19 C14 Rh2 126.8(4) . . ?
C14 C15 C16 108.0(4) . . ?
C14 C15 C20 125.8(5) . . ?
C16 C15 C20 125.8(5) . . ?
C14 C15 Rh2 71.0(3) . . ?
C16 C15 Rh2 72.2(2) . . ?
C20 C15 Rh2 127.8(4) . . ?
C17 C16 C15 108.1(4) . . ?
C17 C16 C21 126.8(4) . . ?
C15 C16 C21 124.7(5) . . ?
C17 C16 Rh2 72.2(2) . . ?
C15 C16 Rh2 70.5(2) . . ?
C21 C16 Rh2 127.9(3) . . ?
C16 C17 C13 108.6(4) . . ?
C16 C17 C22 125.5(5) . . ?
C13 C17 C22 125.7(5) . . ?
C16 C17 Rh2 71.5(2) . . ?
C13 C17 Rh2 69.4(2) . . ?
C22 C17 Rh2 129.3(3) . . ?
C13 C18 C23 114.3(5) . . ?
C13 C18 H18A 108.7 . . ?
C23 C18 H18A 108.7 . . ?
C13 C18 H18B 108.7 . . ?
C23 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.3(6) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 80.17(15) . . ?
Rh1 C25 H25A 115.2 . . ?
Rh2 C25 H25A 115.2 . . ?
Rh1 C25 H25B 115.2 . . ?
Rh2 C25 H25B 115.2 . . ?
H25A C25 H25B 112.3 . . ?
Rh1 C26 Rh2 79.57(16) . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
H26A C26 H26B 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(7) . . . . ?
O5 S1 O2 O6 -30.4(9) . . . . ?
Rh1 S1 O2 O6 93.4(9) . . . . ?
O4 S2 O3 O5 -129.3(8) . . . . ?
O6 S2 O3 O5 -27.6(8) . . . . ?
Rh2 S2 O3 O5 93.7(8) . . . . ?
S2 O3 O5 O6 30.9(7) . . . . ?
S2 O3 O5 S1 -8(3) . . . . ?
O3 S2 O5 O6 -146.4(8) . . . . ?
O4 S2 O5 O6 -47.3(11) . . . . ?
Rh2 S2 O5 O6 102.0(5) . . . . ?
O4 S2 O5 O3 99.1(9) . . . . ?
O6 S2 O5 O3 146.4(8) . . . . ?
Rh2 S2 O5 O3 -111.6(4) . . . . ?
O3 S2 O5 S1 176.5(12) . . . . ?
O4 S2 O5 S1 -84.3(10) . . . . ?
O6 S2 O5 S1 -37.0(7) . . . . ?
Rh2 S2 O5 S1 65.0(10) . . . . ?
O2 S1 O5 O6 36.5(11) . . . . ?
O1 S1 O5 O6 149.5(7) . . . . ?
Rh1 S1 O5 O6 -102.0(5) . . . . ?
O2 S1 O5 O3 83(3) . . . . ?
O1 S1 O5 O3 -164(4) . . . . ?
O6 S1 O5 O3 46(3) . . . . ?
Rh1 S1 O5 O3 -56(3) . . . . ?
O2 S1 O5 S2 76.5(13) . . . . ?
O1 S1 O5 S2 -170.5(11) . . . . ?
O6 S1 O5 S2 40.1(8) . . . . ?
Rh1 S1 O5 S2 -61.9(10) . . . . ?
O3 O5 O6 O2 171.8(8) . . . . ?
S2 O5 O6 O2 -162.7(7) . . . . ?
S1 O5 O6 O2 -26.0(7) . . . . ?
O3 O5 O6 S1 -162.2(9) . . . . ?
S2 O5 O6 S1 -136.7(5) . . . . ?
O3 O5 O6 S2 -25.5(6) . . . . ?
S1 O5 O6 S2 136.7(5) . . . . ?
S1 O2 O6 O5 38.0(10) . . . . ?
S1 O2 O6 S2 -17(3) . . . . ?
O2 S1 O6 O5 -141.5(12) . . . . ?
O1 S1 O6 O5 -31.9(8) . . . . ?
Rh1 S1 O6 O5 93.0(7) . . . . ?
O1 S1 O6 O2 109.7(10) . . . . ?
O5 S1 O6 O2 141.5(12) . . . . ?
Rh1 S1 O6 O2 -125.5(9) . . . . ?
O2 S1 O6 S2 173.9(10) . . . . ?
O1 S1 O6 S2 -76.4(5) . . . . ?
O5 S1 O6 S2 -44.6(7) . . . . ?
Rh1 S1 O6 S2 48.4(5) . . . . ?
O3 S2 O6 O5 30.9(8) . . . . ?
O4 S2 O6 O5 148.6(8) . . . . ?
Rh2 S2 O6 O5 -94.8(7) . . . . ?
O3 S2 O6 O2 92(3) . . . . ?
O4 S2 O6 O2 -150(3) . . . . ?
O5 S2 O6 O2 61(3) . . . . ?
Rh2 S2 O6 O2 -34(3) . . . . ?
O3 S2 O6 S1 79.1(5) . . . . ?
O4 S2 O6 S1 -163.2(5) . . . . ?
O5 S2 O6 S1 48.2(8) . . . . ?
Rh2 S2 O6 S1 -46.6(5) . . . . ?
C5 C1 C2 C3 -3.4(5) . . . . ?
C6B C1 C2 C3 166.8(4) . . . . ?
C6A C1 C2 C3 166.8(4) . . . . ?
Rh1 C1 C2 C3 -64.5(3) . . . . ?
C5 C1 C2 C7 -178.9(5) . . . . ?
C6B C1 C2 C7 -8.7(7) . . . . ?
C6A C1 C2 C7 -8.7(7) . . . . ?
Rh1 C1 C2 C7 120.0(5) . . . . ?
C5 C1 C2 Rh1 61.1(3) . . . . ?
C6B C1 C2 Rh1 -128.7(4) . . . . ?
C6A C1 C2 Rh1 -128.7(4) . . . . ?
C1 C2 C3 C4 3.6(5) . . . . ?
C7 C2 C3 C4 179.1(5) . . . . ?
Rh1 C2 C3 C4 -63.0(3) . . . . ?
C1 C2 C3 C8 -172.6(5) . . . . ?
C7 C2 C3 C8 2.9(9) . . . . ?
Rh1 C2 C3 C8 120.8(6) . . . . ?
C1 C2 C3 Rh1 66.7(3) . . . . ?
C7 C2 C3 Rh1 -117.8(5) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C8 C3 C4 C5 173.7(5) . . . . ?
Rh1 C3 C4 C5 -64.7(3) . . . . ?
C2 C3 C4 C9 -175.9(5) . . . . ?
C8 C3 C4 C9 0.3(9) . . . . ?
Rh1 C3 C4 C9 121.9(5) . . . . ?
C2 C3 C4 Rh1 62.2(3) . . . . ?
C8 C3 C4 Rh1 -121.6(6) . . . . ?
C3 C4 C5 C1 0.4(5) . . . . ?
C9 C4 C5 C1 173.7(5) . . . . ?
Rh1 C4 C5 C1 -62.7(3) . . . . ?
C3 C4 C5 C10 -173.4(5) . . . . ?
C9 C4 C5 C10 0.0(8) . . . . ?
Rh1 C4 C5 C10 123.5(5) . . . . ?
C3 C4 C5 Rh1 63.1(3) . . . . ?
C9 C4 C5 Rh1 -123.6(5) . . . . ?
C2 C1 C5 C4 1.9(5) . . . . ?
C6B C1 C5 C4 -168.2(4) . . . . ?
C6A C1 C5 C4 -168.2(4) . . . . ?
Rh1 C1 C5 C4 61.2(3) . . . . ?
C2 C1 C5 C10 175.7(5) . . . . ?
C6B C1 C5 C10 5.6(7) . . . . ?
C6A C1 C5 C10 5.6(7) . . . . ?
Rh1 C1 C5 C10 -125.0(5) . . . . ?
C2 C1 C5 Rh1 -59.3(3) . . . . ?
C6B C1 C5 Rh1 130.6(4) . . . . ?
C6A C1 C5 Rh1 130.6(4) . . . . ?
C5 C1 C6A C11A 96.6(9) . . . . ?
C2 C1 C6A C11A -71.8(9) . . . . ?
Rh1 C1 C6A C11A -165.0(7) . . . . ?
C1 C6A C11A C12A -53.1(16) . . . . ?
C5 C1 C6B C11B 71.4(15) . . . . ?
C2 C1 C6B C11B -97.0(15) . . . . ?
Rh1 C1 C6B C11B 169.8(14) . . . . ?
C1 C6B C11B C12B 55(4) . . . . ?
C17 C13 C14 C15 2.4(5) . . . . ?
C18 C13 C14 C15 178.2(4) . . . . ?
Rh2 C13 C14 C15 -62.9(3) . . . . ?
C17 C13 C14 C19 -172.6(5) . . . . ?
C18 C13 C14 C19 3.2(8) . . . . ?
Rh2 C13 C14 C19 122.1(5) . . . . ?
C17 C13 C14 Rh2 65.3(3) . . . . ?
C18 C13 C14 Rh2 -118.9(5) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C19 C14 C15 C16 173.8(5) . . . . ?
Rh2 C14 C15 C16 -63.2(3) . . . . ?
C13 C14 C15 C20 -174.6(5) . . . . ?
C19 C14 C15 C20 0.4(8) . . . . ?
Rh2 C14 C15 C20 123.5(5) . . . . ?
C13 C14 C15 Rh2 62.0(3) . . . . ?
C19 C14 C15 Rh2 -123.0(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C20 C15 C16 C17 172.9(5) . . . . ?
Rh2 C15 C16 C17 -62.8(3) . . . . ?
C14 C15 C16 C21 -174.4(4) . . . . ?
C20 C15 C16 C21 -1.1(7) . . . . ?
Rh2 C15 C16 C21 123.2(4) . . . . ?
C14 C15 C16 Rh2 62.4(3) . . . . ?
C20 C15 C16 Rh2 -124.3(5) . . . . ?
C15 C16 C17 C13 2.0(5) . . . . ?
C21 C16 C17 C13 175.8(4) . . . . ?
Rh2 C16 C17 C13 -59.8(3) . . . . ?
C15 C16 C17 C22 -172.6(4) . . . . ?
C21 C16 C17 C22 1.1(8) . . . . ?
Rh2 C16 C17 C22 125.6(5) . . . . ?
C15 C16 C17 Rh2 61.8(3) . . . . ?
C21 C16 C17 Rh2 -124.5(5) . . . . ?
C14 C13 C17 C16 -2.7(5) . . . . ?
C18 C13 C17 C16 -178.5(4) . . . . ?
Rh2 C13 C17 C16 61.1(3) . . . . ?
C14 C13 C17 C22 171.9(5) . . . . ?
C18 C13 C17 C22 -3.8(8) . . . . ?
Rh2 C13 C17 C22 -124.3(5) . . . . ?
C14 C13 C17 Rh2 -63.7(3) . . . . ?
C18 C13 C17 Rh2 120.5(5) . . . . ?
C17 C13 C18 C23 89.8(6) . . . . ?
C14 C13 C18 C23 -85.1(7) . . . . ?
Rh2 C13 C18 C23 -175.9(4) . . . . ?
C13 C18 C23 C24 178.8(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_sample22c
_database_code_depnum_ccdc_archive 'CCDC 1953873'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1319(4)
_cell_length_b                   13.7198(7)
_cell_length_c                   22.0525(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2762.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6735
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      31.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.373
_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  0.701
_exptl_absorpt_correction_T_max  0.814

#==============================================================================
# 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            19706
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_theta_max         31.314
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7951
_reflns_number_gt                7228
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_max     0.825
_reflns_Friedel_fraction_full    0.984

#==============================================================================
# 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          0.0435
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0811
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7950
_refine_ls_number_parameters     345
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+4.6089P] 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         1.14
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2800 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.32846(4) 0.63037(3) 0.63445(2) 0.02621(9) Uani 1 1 d . . . . .
Rh2 Rh 0.28617(4) 0.45832(3) 0.58503(2) 0.02675(9) Uani 1 1 d . . . . .
S1 S 0.57235(17) 0.60922(16) 0.61428(9) 0.0525(5) Uani 1 1 d . . . . .
S2 S 0.53258(15) 0.44802(14) 0.57035(8) 0.0454(4) Uani 1 1 d . . . . .
O1 O 0.6283(6) 0.6722(5) 0.5677(3) 0.0657(17) Uani 0.9716 1 d . . P . .
O2 O 0.6665(7) 0.5953(5) 0.6642(3) 0.0661(18) Uani 0.8591 1 d . . P . .
O3 O 0.5773(6) 0.4546(5) 0.5082(3) 0.0607(15) Uani 0.9426 1 d . . P . .
O4 O 0.6062(6) 0.3753(5) 0.6052(3) 0.0707(17) Uani 1 1 d . . . . .
O5 O 0.615(7) 0.545(5) 0.556(3) 0.056(14) Uiso 0.0858 1 d . . P . .
O6 O 0.629(3) 0.5126(18) 0.6220(12) 0.027(5) Uiso 0.1409 1 d . . P . .
C1 C 0.1396(6) 0.7403(4) 0.6352(3) 0.0313(11) Uani 1 1 d . . . . .
C2 C 0.2781(7) 0.7884(4) 0.6269(3) 0.0355(12) Uani 1 1 d . . . . .
C3 C 0.3636(7) 0.7724(5) 0.6810(3) 0.0385(14) Uani 1 1 d . . . . .
C4 C 0.2807(8) 0.7111(5) 0.7211(3) 0.0387(13) Uani 1 1 d . . . . .
C5 C 0.1435(6) 0.6918(4) 0.6923(3) 0.0319(11) Uani 1 1 d . . . . .
C6A C 0.0105(7) 0.7516(5) 0.5945(3) 0.0390(13) Uani 0.61(3) 1 d . . P A 1
H6A1 H -0.0587 0.6994 0.6023 0.047 Uiso 0.61(3) 1 calc R U P A 1
H6A2 H 0.0419 0.7465 0.5526 0.047 Uiso 0.61(3) 1 calc R U P A 1
C11A C -0.0655(19) 0.8504(13) 0.6044(7) 0.047(4) Uani 0.61(3) 1 d . . P A 1
H11A H -0.0035 0.9011 0.5877 0.056 Uiso 0.61(3) 1 calc R U P A 1
H11B H -0.1563 0.8506 0.5816 0.056 Uiso 0.61(3) 1 calc R U P A 1
C12A C -0.0994(17) 0.8756(15) 0.6689(7) 0.059(5) Uani 0.61(3) 1 d . . P A 1
H12A H -0.1608 0.8261 0.6862 0.089 Uiso 0.61(3) 1 calc R U P A 1
H12B H -0.1492 0.9372 0.6704 0.089 Uiso 0.61(3) 1 calc R U P A 1
H12C H -0.0099 0.8798 0.6916 0.089 Uiso 0.61(3) 1 calc R U P A 1
C6B C 0.0105(7) 0.7516(5) 0.5945(3) 0.0390(13) Uani 0.39(3) 1 d . . P A 2
H6B1 H -0.0305 0.6878 0.5861 0.047 Uiso 0.39(3) 1 calc R U P A 2
H6B2 H 0.0423 0.7795 0.5563 0.047 Uiso 0.39(3) 1 calc R U P A 2
C11B C -0.108(3) 0.816(2) 0.6219(13) 0.056(7) Uani 0.39(3) 1 d . . P A 2
H11C H -0.1447 0.7863 0.6588 0.067 Uiso 0.39(3) 1 calc R U P A 2
H11D H -0.1894 0.8211 0.5936 0.067 Uiso 0.39(3) 1 calc R U P A 2
C12B C -0.052(3) 0.9192(16) 0.6366(17) 0.064(9) Uani 0.39(3) 1 d . . P A 2
H12D H 0.0266 0.9150 0.6652 0.095 Uiso 0.39(3) 1 calc R U P A 2
H12E H -0.1305 0.9571 0.6537 0.095 Uiso 0.39(3) 1 calc R U P A 2
H12F H -0.0183 0.9498 0.6001 0.095 Uiso 0.39(3) 1 calc R U P A 2
C7 C 0.3228(9) 0.8494(5) 0.5741(4) 0.0545(18) Uani 1 1 d . . . . .
H7A H 0.4246 0.8388 0.5656 0.065 Uiso 1 1 calc R U . . .
H7B H 0.3070 0.9170 0.5835 0.065 Uiso 1 1 calc R U . . .
H7C H 0.2654 0.8318 0.5393 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5087(8) 0.8168(6) 0.6948(4) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.4949 0.8745 0.7188 0.075 Uiso 1 1 calc R U . . .
H8B H 0.5571 0.8336 0.6576 0.075 Uiso 1 1 calc R U . . .
H8C H 0.5675 0.7710 0.7170 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3255(11) 0.6811(6) 0.7838(3) 0.061(2) Uani 1 1 d . . . . .
H9A H 0.2666 0.6270 0.7967 0.073 Uiso 1 1 calc R U . . .
H9B H 0.3118 0.7348 0.8111 0.073 Uiso 1 1 calc R U . . .
H9C H 0.4268 0.6623 0.7836 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0188(7) 0.6362(5) 0.7196(3) 0.0466(15) Uani 1 1 d . . . . .
H10A H 0.0556 0.5785 0.7390 0.056 Uiso 1 1 calc R U . . .
H10B H -0.0491 0.6181 0.6883 0.056 Uiso 1 1 calc R U . . .
H10C H -0.0300 0.6762 0.7490 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2032(6) 0.3074(4) 0.5958(3) 0.0339(12) Uani 1 1 d . . . . .
C14 C 0.2435(6) 0.3215(4) 0.5335(3) 0.0330(12) Uani 1 1 d . . . . .
C15 C 0.1524(7) 0.3969(4) 0.5089(3) 0.0362(12) Uani 1 1 d . . . . .
C16 C 0.0522(6) 0.4267(4) 0.5556(3) 0.0337(12) Uani 1 1 d . . . . .
C17 C 0.0826(6) 0.3702(5) 0.6086(3) 0.0345(11) Uani 1 1 d . . . . .
C18 C 0.2699(8) 0.2339(4) 0.6386(3) 0.0437(14) Uani 1 1 d . . . . .
H18A H 0.2576 0.2568 0.6799 0.052 Uiso 1 1 calc R U . . .
H18B H 0.3742 0.2295 0.6306 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3519(8) 0.2641(6) 0.4982(4) 0.056(2) Uani 1 1 d . . . . .
H19A H 0.3013 0.2213 0.4708 0.068 Uiso 1 1 calc R U . . .
H19B H 0.4110 0.2263 0.5255 0.068 Uiso 1 1 calc R U . . .
H19C H 0.4133 0.3076 0.4755 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1508(10) 0.4293(6) 0.4444(3) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.1009 0.4907 0.4413 0.069 Uiso 1 1 calc R U . . .
H20B H 0.1008 0.3816 0.4202 0.069 Uiso 1 1 calc R U . . .
H20C H 0.2495 0.4364 0.4301 0.069 Uiso 1 1 calc R U . . .
C21 C -0.0678(7) 0.4984(5) 0.5473(4) 0.0477(17) Uani 1 1 d . . . . .
H21A H -0.0294 0.5565 0.5290 0.057 Uiso 1 1 calc R U . . .
H21B H -0.1096 0.5141 0.5860 0.057 Uiso 1 1 calc R U . . .
H21C H -0.1418 0.4710 0.5215 0.057 Uiso 1 1 calc R U . . .
C22 C -0.0054(8) 0.3725(6) 0.6657(3) 0.0517(17) Uani 1 1 d . . . . .
H22A H 0.0574 0.3878 0.6992 0.062 Uiso 1 1 calc R U . . .
H22B H -0.0497 0.3099 0.6721 0.062 Uiso 1 1 calc R U . . .
H22C H -0.0804 0.4212 0.6623 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2030(8) 0.1328(4) 0.6331(3) 0.0485(14) Uani 1 1 d . . . . .
H23A H 0.2162 0.1089 0.5920 0.058 Uiso 1 1 calc R U . . .
H23B H 0.0987 0.1365 0.6410 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2733(11) 0.0618(5) 0.6775(4) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.3756 0.0553 0.6683 0.073 Uiso 1 1 calc R U . . .
H24B H 0.2266 -0.0007 0.6741 0.073 Uiso 1 1 calc R U . . .
H24C H 0.2619 0.0859 0.7181 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3026(7) 0.5935(4) 0.5454(3) 0.0347(12) Uani 1 1 d . . . . .
H25A H 0.3882 0.6032 0.5200 0.042 Uiso 1 1 calc R U . . .
H25B H 0.2138 0.6174 0.5264 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3392(7) 0.4938(4) 0.6725(3) 0.0340(12) Uani 1 1 d . . . . .
H26A H 0.4359 0.4734 0.6857 0.041 Uiso 1 1 calc R U . . .
H26B H 0.2644 0.4796 0.7025 0.041 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 2014/4 (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 C25 2.042(6) . ?
Rh1 C26 2.056(6) . ?
Rh1 C2 2.223(5) . ?
Rh1 C3 2.226(6) . ?
Rh1 C4 2.251(6) . ?
Rh1 C5 2.278(5) . ?
Rh1 S1 2.2896(16) . ?
Rh1 C1 2.291(5) . ?
Rh1 Rh2 2.6285(6) . ?
Rh2 C26 2.048(6) . ?
Rh2 C25 2.056(6) . ?
Rh2 C13 2.217(5) . ?
Rh2 C14 2.229(5) . ?
Rh2 C15 2.240(6) . ?
Rh2 C16 2.275(5) . ?
Rh2 C17 2.278(5) . ?
Rh2 S2 2.2777(14) . ?
S1 O2 1.410(6) . ?
S1 O6 1.43(3) . ?
S1 O1 1.437(6) . ?
S1 O5 1.61(6) . ?
S1 S2 2.442(3) . ?
S2 O4 1.427(7) . ?
S2 O3 1.433(6) . ?
S2 O5 1.57(7) . ?
S2 O6 1.69(3) . ?
O1 O5 1.77(7) . ?
O2 O6 1.51(3) . ?
O3 O5 1.66(7) . ?
O5 O6 1.54(7) . ?
C1 C5 1.424(8) . ?
C1 C2 1.438(8) . ?
C1 C6B 1.490(8) . ?
C1 C6A 1.490(8) . ?
C2 C3 1.443(9) . ?
C2 C7 1.491(9) . ?
C3 C4 1.435(9) . ?
C3 C8 1.490(9) . ?
C4 C5 1.429(8) . ?
C4 C9 1.500(9) . ?
C5 C10 1.497(8) . ?
C6A C11A 1.538(15) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.50(2) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.53(3) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.54(4) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.427(8) . ?
C13 C14 1.435(9) . ?
C13 C18 1.510(8) . ?
C14 C15 1.434(8) . ?
C14 C19 1.485(9) . ?
C15 C16 1.436(9) . ?
C15 C20 1.491(9) . ?
C16 C17 1.430(9) . ?
C16 C21 1.484(8) . ?
C17 C22 1.493(8) . ?
C18 C23 1.521(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.523(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 100.0(2) . . ?
C25 Rh1 C2 98.4(2) . . ?
C26 Rh1 C2 158.4(2) . . ?
C25 Rh1 C3 132.6(2) . . ?
C26 Rh1 C3 127.0(2) . . ?
C2 Rh1 C3 37.9(2) . . ?
C25 Rh1 C4 156.3(2) . . ?
C26 Rh1 C4 96.4(2) . . ?
C2 Rh1 C4 62.8(2) . . ?
C3 Rh1 C4 37.4(2) . . ?
C25 Rh1 C5 123.0(2) . . ?
C26 Rh1 C5 98.3(2) . . ?
C2 Rh1 C5 61.8(2) . . ?
C3 Rh1 C5 61.6(2) . . ?
C4 Rh1 C5 36.8(2) . . ?
C25 Rh1 S1 83.92(19) . . ?
C26 Rh1 S1 85.27(19) . . ?
C2 Rh1 S1 108.08(17) . . ?
C3 Rh1 S1 93.45(17) . . ?
C4 Rh1 S1 114.57(18) . . ?
C5 Rh1 S1 151.27(16) . . ?
C25 Rh1 C1 94.8(2) . . ?
C26 Rh1 C1 129.3(2) . . ?
C2 Rh1 C1 37.1(2) . . ?
C3 Rh1 C1 61.9(2) . . ?
C4 Rh1 C1 61.6(2) . . ?
C5 Rh1 C1 36.3(2) . . ?
S1 Rh1 C1 144.78(15) . . ?
C25 Rh1 Rh2 50.34(16) . . ?
C26 Rh1 Rh2 50.05(16) . . ?
C2 Rh1 Rh2 144.54(16) . . ?
C3 Rh1 Rh2 177.02(18) . . ?
C4 Rh1 Rh2 139.95(18) . . ?
C5 Rh1 Rh2 117.09(15) . . ?
S1 Rh1 Rh2 87.05(6) . . ?
C1 Rh1 Rh2 118.92(14) . . ?
C26 Rh2 C25 99.7(2) . . ?
C26 Rh2 C13 101.6(2) . . ?
C25 Rh2 C13 155.9(2) . . ?
C26 Rh2 C14 136.2(2) . . ?
C25 Rh2 C14 123.8(2) . . ?
C13 Rh2 C14 37.7(2) . . ?
C26 Rh2 C15 157.5(2) . . ?
C25 Rh2 C15 93.5(2) . . ?
C13 Rh2 C15 62.8(2) . . ?
C14 Rh2 C15 37.4(2) . . ?
C26 Rh2 C16 122.4(3) . . ?
C25 Rh2 C16 96.9(2) . . ?
C13 Rh2 C16 62.1(2) . . ?
C14 Rh2 C16 61.9(2) . . ?
C15 Rh2 C16 37.1(2) . . ?
C26 Rh2 C17 96.0(2) . . ?
C25 Rh2 C17 129.5(2) . . ?
C13 Rh2 C17 37.0(2) . . ?
C14 Rh2 C17 61.7(2) . . ?
C15 Rh2 C17 61.7(2) . . ?
C16 Rh2 C17 36.6(2) . . ?
C26 Rh2 S2 85.13(19) . . ?
C25 Rh2 S2 85.60(19) . . ?
C13 Rh2 S2 107.15(15) . . ?
C14 Rh2 S2 92.76(14) . . ?
C15 Rh2 S2 114.14(17) . . ?
C16 Rh2 S2 151.10(17) . . ?
C17 Rh2 S2 143.70(17) . . ?
C26 Rh2 Rh1 50.32(16) . . ?
C25 Rh2 Rh1 49.86(15) . . ?
C13 Rh2 Rh1 147.60(16) . . ?
C14 Rh2 Rh1 173.47(17) . . ?
C15 Rh2 Rh1 136.75(16) . . ?
C16 Rh2 Rh1 115.32(15) . . ?
C17 Rh2 Rh1 120.13(15) . . ?
S2 Rh2 Rh1 88.25(5) . . ?
O2 S1 O6 64.0(11) . . ?
O2 S1 O1 115.0(4) . . ?
O6 S1 O1 120.8(11) . . ?
O2 S1 O5 114(2) . . ?
O6 S1 O5 60(2) . . ?
O1 S1 O5 71(2) . . ?
O2 S1 Rh1 117.3(3) . . ?
O6 S1 Rh1 116.5(10) . . ?
O1 S1 Rh1 114.1(3) . . ?
O5 S1 Rh1 118(2) . . ?
O2 S1 S2 106.1(3) . . ?
O6 S1 S2 42.6(10) . . ?
O1 S1 S2 108.3(3) . . ?
O5 S1 S2 39(2) . . ?
Rh1 S1 S2 92.70(7) . . ?
O4 S2 O3 115.1(4) . . ?
O4 S2 O5 119(2) . . ?
O3 S2 O5 67(2) . . ?
O4 S2 O6 76.0(9) . . ?
O3 S2 O6 117.6(9) . . ?
O5 S2 O6 56(2) . . ?
O4 S2 Rh2 115.6(3) . . ?
O3 S2 Rh2 114.4(2) . . ?
O5 S2 Rh2 117(2) . . ?
O6 S2 Rh2 112.8(9) . . ?
O4 S2 S1 110.5(3) . . ?
O3 S2 S1 106.3(3) . . ?
O5 S2 S1 40(2) . . ?
O6 S2 S1 35.0(9) . . ?
Rh2 S2 S1 91.97(7) . . ?
S1 O1 O5 59(2) . . ?
S1 O2 O6 58.8(10) . . ?
S2 O3 O5 60(2) . . ?
O6 O5 S2 66(3) . . ?
O6 O5 S1 54(2) . . ?
S2 O5 S1 100(3) . . ?
O6 O5 O3 113(4) . . ?
S2 O5 O3 53(2) . . ?
S1 O5 O3 149(4) . . ?
O6 O5 O1 98(4) . . ?
S2 O5 O1 147(4) . . ?
S1 O5 O1 50.1(19) . . ?
O3 O5 O1 148(4) . . ?
S1 O6 O2 57.3(10) . . ?
S1 O6 O5 66(3) . . ?
O2 O6 O5 113(3) . . ?
S1 O6 S2 102.4(15) . . ?
O2 O6 S2 158.2(18) . . ?
O5 O6 S2 58(3) . . ?
C5 C1 C2 107.8(5) . . ?
C5 C1 C6B 126.9(5) . . ?
C2 C1 C6B 124.9(6) . . ?
C5 C1 C6A 126.9(5) . . ?
C2 C1 C6A 124.9(6) . . ?
C5 C1 Rh1 71.4(3) . . ?
C2 C1 Rh1 68.9(3) . . ?
C6B C1 Rh1 131.3(4) . . ?
C6A C1 Rh1 131.3(4) . . ?
C1 C2 C3 107.5(5) . . ?
C1 C2 C7 126.7(6) . . ?
C3 C2 C7 125.7(6) . . ?
C1 C2 Rh1 74.0(3) . . ?
C3 C2 Rh1 71.2(3) . . ?
C7 C2 Rh1 123.4(4) . . ?
C4 C3 C2 108.2(5) . . ?
C4 C3 C8 125.7(7) . . ?
C2 C3 C8 126.0(7) . . ?
C4 C3 Rh1 72.3(3) . . ?
C2 C3 Rh1 71.0(3) . . ?
C8 C3 Rh1 125.5(5) . . ?
C5 C4 C3 107.3(5) . . ?
C5 C4 C9 126.7(7) . . ?
C3 C4 C9 125.8(7) . . ?
C5 C4 Rh1 72.6(3) . . ?
C3 C4 Rh1 70.3(3) . . ?
C9 C4 Rh1 126.5(5) . . ?
C1 C5 C4 109.1(5) . . ?
C1 C5 C10 125.1(5) . . ?
C4 C5 C10 125.6(6) . . ?
C1 C5 Rh1 72.3(3) . . ?
C4 C5 Rh1 70.6(3) . . ?
C10 C5 Rh1 126.9(4) . . ?
C1 C6A C11A 111.3(7) . . ?
C1 C6A H6A1 109.4 . . ?
C11A C6A H6A1 109.4 . . ?
C1 C6A H6A2 109.4 . . ?
C11A C6A H6A2 109.4 . . ?
H6A1 C6A H6A2 108.0 . . ?
C12A C11A C6A 115.6(15) . . ?
C12A C11A H11A 108.4 . . ?
C6A C11A H11A 108.4 . . ?
C12A C11A H11B 108.4 . . ?
C6A C11A H11B 108.4 . . ?
H11A C11A H11B 107.4 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 112.7(11) . . ?
C1 C6B H6B1 109.1 . . ?
C11B C6B H6B1 109.1 . . ?
C1 C6B H6B2 109.1 . . ?
C11B C6B H6B2 109.1 . . ?
H6B1 C6B H6B2 107.8 . . ?
C6B C11B C12B 112(2) . . ?
C6B C11B H11C 109.1 . . ?
C12B C11B H11C 109.1 . . ?
C6B C11B H11D 109.1 . . ?
C12B C11B H11D 109.1 . . ?
H11C C11B H11D 107.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.8(5) . . ?
C17 C13 C18 126.3(6) . . ?
C14 C13 C18 125.8(5) . . ?
C17 C13 Rh2 73.8(3) . . ?
C14 C13 Rh2 71.6(3) . . ?
C18 C13 Rh2 123.6(4) . . ?
C15 C14 C13 108.1(5) . . ?
C15 C14 C19 124.8(6) . . ?
C13 C14 C19 127.0(6) . . ?
C15 C14 Rh2 71.7(3) . . ?
C13 C14 Rh2 70.7(3) . . ?
C19 C14 Rh2 126.7(4) . . ?
C14 C15 C16 107.7(5) . . ?
C14 C15 C20 125.5(6) . . ?
C16 C15 C20 126.3(6) . . ?
C14 C15 Rh2 70.9(3) . . ?
C16 C15 Rh2 72.8(3) . . ?
C20 C15 Rh2 127.5(5) . . ?
C17 C16 C15 107.9(5) . . ?
C17 C16 C21 127.1(6) . . ?
C15 C16 C21 124.8(6) . . ?
C17 C16 Rh2 71.8(3) . . ?
C15 C16 Rh2 70.1(3) . . ?
C21 C16 Rh2 127.0(4) . . ?
C13 C17 C16 108.4(5) . . ?
C13 C17 C22 126.5(6) . . ?
C16 C17 C22 125.0(6) . . ?
C13 C17 Rh2 69.2(3) . . ?
C16 C17 Rh2 71.6(3) . . ?
C22 C17 Rh2 128.3(5) . . ?
C13 C18 C23 113.4(6) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.3(6) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.8(2) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.6(2) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 O5 108(2) . . . . ?
O6 S1 O1 O5 35(3) . . . . ?
Rh1 S1 O1 O5 -112(2) . . . . ?
S2 S1 O1 O5 -11(2) . . . . ?
O1 S1 O2 O6 -113.7(12) . . . . ?
O5 S1 O2 O6 -35(3) . . . . ?
Rh1 S1 O2 O6 107.9(12) . . . . ?
S2 S1 O2 O6 6.1(12) . . . . ?
O4 S2 O3 O5 -112(3) . . . . ?
O6 S2 O3 O5 -25(3) . . . . ?
Rh2 S2 O3 O5 110(3) . . . . ?
S1 S2 O3 O5 10(3) . . . . ?
O4 S2 O5 O6 -46(3) . . . . ?
O3 S2 O5 O6 -153(3) . . . . ?
Rh2 S2 O5 O6 100(2) . . . . ?
S1 S2 O5 O6 43(2) . . . . ?
O4 S2 O5 S1 -89(3) . . . . ?
O3 S2 O5 S1 164(4) . . . . ?
O6 S2 O5 S1 -43(2) . . . . ?
Rh2 S2 O5 S1 58(3) . . . . ?
O4 S2 O5 O3 107.1(14) . . . . ?
O6 S2 O5 O3 153(3) . . . . ?
Rh2 S2 O5 O3 -106.8(13) . . . . ?
S1 S2 O5 O3 -164(4) . . . . ?
O4 S2 O5 O1 -112(7) . . . . ?
O3 S2 O5 O1 141(8) . . . . ?
O6 S2 O5 O1 -66(7) . . . . ?
Rh2 S2 O5 O1 35(8) . . . . ?
S1 S2 O5 O1 -23(5) . . . . ?
O2 S1 O5 O6 36(3) . . . . ?
O1 S1 O5 O6 146(2) . . . . ?
Rh1 S1 O5 O6 -106(2) . . . . ?
S2 S1 O5 O6 -50(3) . . . . ?
O2 S1 O5 S2 86(3) . . . . ?
O6 S1 O5 S2 50(3) . . . . ?
O1 S1 O5 S2 -164(4) . . . . ?
Rh1 S1 O5 S2 -56(4) . . . . ?
O2 S1 O5 O3 111(8) . . . . ?
O6 S1 O5 O3 75(8) . . . . ?
O1 S1 O5 O3 -139(9) . . . . ?
Rh1 S1 O5 O3 -31(9) . . . . ?
S2 S1 O5 O3 25(6) . . . . ?
O2 S1 O5 O1 -109.5(12) . . . . ?
O6 S1 O5 O1 -146(2) . . . . ?
Rh1 S1 O5 O1 107.7(13) . . . . ?
S2 S1 O5 O1 164(4) . . . . ?
S2 O3 O5 O6 27(3) . . . . ?
S2 O3 O5 S1 -31(7) . . . . ?
S2 O3 O5 O1 -140(8) . . . . ?
S1 O1 O5 O6 -27(2) . . . . ?
S1 O1 O5 S2 30(7) . . . . ?
S1 O1 O5 O3 141(8) . . . . ?
O1 S1 O6 O2 104.9(8) . . . . ?
O5 S1 O6 O2 143(3) . . . . ?
Rh1 S1 O6 O2 -109.1(7) . . . . ?
S2 S1 O6 O2 -171.4(17) . . . . ?
O2 S1 O6 O5 -143(3) . . . . ?
O1 S1 O6 O5 -38(3) . . . . ?
Rh1 S1 O6 O5 108(3) . . . . ?
S2 S1 O6 O5 46(3) . . . . ?
O2 S1 O6 S2 171.4(17) . . . . ?
O1 S1 O6 S2 -83.7(14) . . . . ?
O5 S1 O6 S2 -46(3) . . . . ?
Rh1 S1 O6 S2 62.3(14) . . . . ?
S1 O2 O6 O5 37(3) . . . . ?
S1 O2 O6 S2 -23(4) . . . . ?
S2 O5 O6 S1 -124(2) . . . . ?
O3 O5 O6 S1 -148(4) . . . . ?
O1 O5 O6 S1 25.7(18) . . . . ?
S2 O5 O6 O2 -158(2) . . . . ?
S1 O5 O6 O2 -33(2) . . . . ?
O3 O5 O6 O2 179(3) . . . . ?
O1 O5 O6 O2 -8(4) . . . . ?
S1 O5 O6 S2 124(2) . . . . ?
O3 O5 O6 S2 -23(2) . . . . ?
O1 O5 O6 S2 150(4) . . . . ?
O4 S2 O6 S1 -169.9(15) . . . . ?
O3 S2 O6 S1 78.8(14) . . . . ?
O5 S2 O6 S1 50(3) . . . . ?
Rh2 S2 O6 S1 -57.7(15) . . . . ?
O4 S2 O6 O2 -150(5) . . . . ?
O3 S2 O6 O2 99(5) . . . . ?
O5 S2 O6 O2 70(5) . . . . ?
Rh2 S2 O6 O2 -38(5) . . . . ?
S1 S2 O6 O2 20(4) . . . . ?
O4 S2 O6 O5 140(3) . . . . ?
O3 S2 O6 O5 28(3) . . . . ?
Rh2 S2 O6 O5 -108(3) . . . . ?
S1 S2 O6 O5 -50(3) . . . . ?
C5 C1 C2 C3 -2.7(6) . . . . ?
C6B C1 C2 C3 169.9(5) . . . . ?
C6A C1 C2 C3 169.9(5) . . . . ?
Rh1 C1 C2 C3 -63.8(4) . . . . ?
C5 C1 C2 C7 -179.0(6) . . . . ?
C6B C1 C2 C7 -6.4(9) . . . . ?
C6A C1 C2 C7 -6.4(9) . . . . ?
Rh1 C1 C2 C7 120.0(6) . . . . ?
C5 C1 C2 Rh1 61.1(4) . . . . ?
C6B C1 C2 Rh1 -126.4(6) . . . . ?
C6A C1 C2 Rh1 -126.4(6) . . . . ?
C1 C2 C3 C4 2.6(7) . . . . ?
C7 C2 C3 C4 178.9(6) . . . . ?
Rh1 C2 C3 C4 -63.1(4) . . . . ?
C1 C2 C3 C8 -173.8(6) . . . . ?
C7 C2 C3 C8 2.5(10) . . . . ?
Rh1 C2 C3 C8 120.6(7) . . . . ?
C1 C2 C3 Rh1 65.6(4) . . . . ?
C7 C2 C3 Rh1 -118.1(6) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C8 C3 C4 C5 174.9(6) . . . . ?
Rh1 C3 C4 C5 -63.7(4) . . . . ?
C2 C3 C4 C9 -176.4(6) . . . . ?
C8 C3 C4 C9 -0.1(11) . . . . ?
Rh1 C3 C4 C9 121.4(6) . . . . ?
C2 C3 C4 Rh1 62.2(4) . . . . ?
C8 C3 C4 Rh1 -121.4(7) . . . . ?
C2 C1 C5 C4 1.8(6) . . . . ?
C6B C1 C5 C4 -170.5(5) . . . . ?
C6A C1 C5 C4 -170.5(5) . . . . ?
Rh1 C1 C5 C4 61.3(4) . . . . ?
C2 C1 C5 C10 177.4(6) . . . . ?
C6B C1 C5 C10 5.0(9) . . . . ?
C6A C1 C5 C10 5.0(9) . . . . ?
Rh1 C1 C5 C10 -123.1(6) . . . . ?
C2 C1 C5 Rh1 -59.5(4) . . . . ?
C6B C1 C5 Rh1 128.1(6) . . . . ?
C6A C1 C5 Rh1 128.1(6) . . . . ?
C3 C4 C5 C1 -0.2(6) . . . . ?
C9 C4 C5 C1 174.7(6) . . . . ?
Rh1 C4 C5 C1 -62.4(4) . . . . ?
C3 C4 C5 C10 -175.8(6) . . . . ?
C9 C4 C5 C10 -0.9(10) . . . . ?
Rh1 C4 C5 C10 122.1(6) . . . . ?
C3 C4 C5 Rh1 62.2(4) . . . . ?
C9 C4 C5 Rh1 -122.9(7) . . . . ?
C5 C1 C6A C11A 96.1(11) . . . . ?
C2 C1 C6A C11A -75.0(11) . . . . ?
Rh1 C1 C6A C11A -166.6(10) . . . . ?
C1 C6A C11A C12A -50(2) . . . . ?
C5 C1 C6B C11B 66.8(16) . . . . ?
C2 C1 C6B C11B -104.4(15) . . . . ?
Rh1 C1 C6B C11B 164.0(14) . . . . ?
C1 C6B C11B C12B 59(3) . . . . ?
C17 C13 C14 C15 3.1(6) . . . . ?
C18 C13 C14 C15 179.0(5) . . . . ?
Rh2 C13 C14 C15 -62.4(4) . . . . ?
C17 C13 C14 C19 -172.6(6) . . . . ?
C18 C13 C14 C19 3.3(9) . . . . ?
Rh2 C13 C14 C19 121.9(6) . . . . ?
C17 C13 C14 Rh2 65.5(4) . . . . ?
C18 C13 C14 Rh2 -118.6(6) . . . . ?
C13 C14 C15 C16 -2.2(6) . . . . ?
C19 C14 C15 C16 173.7(6) . . . . ?
Rh2 C14 C15 C16 -63.9(4) . . . . ?
C13 C14 C15 C20 -175.3(6) . . . . ?
C19 C14 C15 C20 0.5(10) . . . . ?
Rh2 C14 C15 C20 122.9(6) . . . . ?
C13 C14 C15 Rh2 61.8(4) . . . . ?
C19 C14 C15 Rh2 -122.4(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C20 C15 C16 C17 173.5(6) . . . . ?
Rh2 C15 C16 C17 -62.2(4) . . . . ?
C14 C15 C16 C21 -175.4(5) . . . . ?
C20 C15 C16 C21 -2.4(10) . . . . ?
Rh2 C15 C16 C21 121.9(6) . . . . ?
C14 C15 C16 Rh2 62.7(4) . . . . ?
C20 C15 C16 Rh2 -124.3(6) . . . . ?
C14 C13 C17 C16 -2.8(6) . . . . ?
C18 C13 C17 C16 -178.8(5) . . . . ?
Rh2 C13 C17 C16 61.2(4) . . . . ?
C14 C13 C17 C22 173.0(6) . . . . ?
C18 C13 C17 C22 -2.9(10) . . . . ?
Rh2 C13 C17 C22 -123.0(6) . . . . ?
C14 C13 C17 Rh2 -64.0(4) . . . . ?
C18 C13 C17 Rh2 120.1(6) . . . . ?
C15 C16 C17 C13 1.5(6) . . . . ?
C21 C16 C17 C13 177.2(6) . . . . ?
Rh2 C16 C17 C13 -59.7(4) . . . . ?
C15 C16 C17 C22 -174.5(6) . . . . ?
C21 C16 C17 C22 1.3(10) . . . . ?
Rh2 C16 C17 C22 124.4(6) . . . . ?
C15 C16 C17 Rh2 61.2(4) . . . . ?
C21 C16 C17 Rh2 -123.1(6) . . . . ?
C17 C13 C18 C23 91.6(8) . . . . ?
C14 C13 C18 C23 -83.6(8) . . . . ?
Rh2 C13 C18 C23 -174.3(5) . . . . ?
C13 C18 C23 C24 -179.5(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_sample22b
_database_code_depnum_ccdc_archive 'CCDC 1953872'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1070(3)
_cell_length_b                   13.7339(4)
_cell_length_c                   21.3545(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2670.91(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11177
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      31.67
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.420
_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  0.734
_exptl_absorpt_correction_T_max  0.808

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            24229
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_theta_max         31.422
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7911
_reflns_number_gt                7524
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_max     0.840
_reflns_Friedel_fraction_full    0.982

#==============================================================================
# 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          0.0334
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0715
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7911
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0227P)²+4.3844P] 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         1.83
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.31702(3) 0.63367(2) 0.63403(2) 0.01078(7) Uani 1 1 d . . . . .
Rh2 Rh 0.27514(4) 0.45979(2) 0.58620(2) 0.01157(7) Uani 1 1 d . . . . .
S1 S 0.56052(14) 0.61195(11) 0.61141(6) 0.0261(3) Uani 1 1 d . . . . .
S2 S 0.52156(12) 0.45140(9) 0.56950(6) 0.0208(2) Uani 1 1 d . . . . .
O1 O 0.6144(4) 0.6744(3) 0.56168(17) 0.0276(8) Uani 0.9917 1 d . . P . .
O2 O 0.6583(5) 0.5999(3) 0.66392(19) 0.0259(9) Uani 0.8516 1 d . . P . .
O3 O 0.5651(4) 0.4570(3) 0.50439(17) 0.0226(7) Uani 0.9279 1 d . . P . .
O4 O 0.5986(4) 0.3802(3) 0.60625(19) 0.0326(9) Uani 1 1 d . . . . .
O5 O 0.600(5) 0.549(3) 0.5474(18) 0.018(8) Uiso 0.0804 1 d . . P . .
O6 O 0.6167(19) 0.5213(12) 0.6196(7) 0.005(3) Uiso 0.1484 1 d . . P . .
C1 C 0.1299(5) 0.7438(3) 0.6346(2) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.2686(5) 0.7911(3) 0.62697(19) 0.0143(7) Uani 1 1 d . . . . .
C3 C 0.3538(5) 0.7743(3) 0.6832(2) 0.0144(8) Uani 1 1 d . . . . .
C4 C 0.2697(5) 0.7129(3) 0.72343(18) 0.0154(8) Uani 1 1 d . . . . .
C5 C 0.1319(5) 0.6936(3) 0.69364(19) 0.0144(8) Uani 1 1 d . . . . .
C6 C -0.0010(5) 0.7539(3) 0.5924(2) 0.0157(8) Uani 1 1 d . . . . .
H6A H -0.0438 0.6888 0.5845 0.019 Uiso 1 1 calc R U . . .
H6B H 0.0306 0.7813 0.5517 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3157(6) 0.8530(3) 0.5727(2) 0.0186(8) Uani 1 1 d . . . . .
H7A H 0.4220 0.8470 0.5668 0.022 Uiso 1 1 calc R U . . .
H7B H 0.2907 0.9212 0.5811 0.022 Uiso 1 1 calc R U . . .
H7C H 0.2651 0.8313 0.5347 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4996(6) 0.8176(4) 0.6984(3) 0.0243(10) Uani 1 1 d . . . . .
H8A H 0.5614 0.7685 0.7187 0.029 Uiso 1 1 calc R U . . .
H8B H 0.4862 0.8731 0.7267 0.029 Uiso 1 1 calc R U . . .
H8C H 0.5471 0.8397 0.6597 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3145(6) 0.6819(4) 0.7882(2) 0.0224(9) Uani 1 1 d . . . . .
H9A H 0.2470 0.6316 0.8033 0.027 Uiso 1 1 calc R U . . .
H9B H 0.3111 0.7382 0.8164 0.027 Uiso 1 1 calc R U . . .
H9C H 0.4146 0.6558 0.7870 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0065(5) 0.6374(3) 0.7208(2) 0.0175(8) Uani 1 1 d . . . . .
H10A H -0.0575 0.6146 0.6869 0.021 Uiso 1 1 calc R U . . .
H10B H -0.0497 0.6794 0.7491 0.021 Uiso 1 1 calc R U . . .
H10C H 0.0444 0.5813 0.7441 0.021 Uiso 1 1 calc R U . . .
C11 C -0.1187(5) 0.8204(3) 0.6214(2) 0.0198(9) Uani 1 1 d . . . . .
H11A H -0.2022 0.8258 0.5919 0.024 Uiso 1 1 calc R U . . .
H11B H -0.1558 0.7898 0.6603 0.024 Uiso 1 1 calc R U . . .
C12 C -0.0629(6) 0.9221(3) 0.6366(3) 0.0255(10) Uani 1 1 d . . . . .
H12A H -0.0332 0.9549 0.5979 0.031 Uiso 1 1 calc R U . . .
H12B H 0.0217 0.9173 0.6648 0.031 Uiso 1 1 calc R U . . .
H12C H -0.1411 0.9595 0.6569 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1995(5) 0.3082(3) 0.59960(19) 0.0144(8) Uani 1 1 d . . . . .
C14 C 0.2327(5) 0.3232(3) 0.53395(19) 0.0144(7) Uani 1 1 d . . . . .
C15 C 0.1358(5) 0.3957(3) 0.5102(2) 0.0160(8) Uani 1 1 d . . . . .
C16 C 0.0393(5) 0.4247(3) 0.5604(2) 0.0156(8) Uani 1 1 d . . . . .
C17 C 0.0769(5) 0.3695(3) 0.61506(19) 0.0154(7) Uani 1 1 d . . . . .
C18 C 0.2737(6) 0.2360(3) 0.6415(2) 0.0176(8) Uani 1 1 d . . . . .
H18A H 0.2622 0.2574 0.6855 0.021 Uiso 1 1 calc R U . . .
H18B H 0.3801 0.2353 0.6319 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3418(6) 0.2670(3) 0.4958(2) 0.0215(9) Uani 1 1 d . . . . .
H19A H 0.3927 0.3114 0.4672 0.026 Uiso 1 1 calc R U . . .
H19B H 0.2906 0.2168 0.4716 0.026 Uiso 1 1 calc R U . . .
H19C H 0.4135 0.2362 0.5237 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1259(6) 0.4289(4) 0.4436(2) 0.0207(9) Uani 1 1 d . . . . .
H20A H 0.0634 0.3840 0.4199 0.025 Uiso 1 1 calc R U . . .
H20B H 0.2244 0.4300 0.4250 0.025 Uiso 1 1 calc R U . . .
H20C H 0.0836 0.4945 0.4421 0.025 Uiso 1 1 calc R U . . .
C21 C -0.0847(5) 0.4938(3) 0.5528(2) 0.0201(9) Uani 1 1 d . . . . .
H21A H -0.0501 0.5526 0.5314 0.024 Uiso 1 1 calc R U . . .
H21B H -0.1236 0.5114 0.5940 0.024 Uiso 1 1 calc R U . . .
H21C H -0.1624 0.4631 0.5279 0.024 Uiso 1 1 calc R U . . .
C22 C -0.0028(5) 0.3710(4) 0.6760(2) 0.0216(9) Uani 1 1 d . . . . .
H22A H 0.0681 0.3662 0.7104 0.026 Uiso 1 1 calc R U . . .
H22B H -0.0709 0.3158 0.6779 0.026 Uiso 1 1 calc R U . . .
H22C H -0.0579 0.4320 0.6798 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2131(5) 0.1325(3) 0.6349(2) 0.0181(8) Uani 1 1 d . . . . .
H23A H 0.1063 0.1329 0.6436 0.022 Uiso 1 1 calc R U . . .
H23B H 0.2276 0.1097 0.5914 0.022 Uiso 1 1 calc R U . . .
C24 C 0.2887(6) 0.0623(3) 0.6798(2) 0.0209(9) Uani 1 1 d . . . . .
H24A H 0.2813 0.0873 0.7226 0.025 Uiso 1 1 calc R U . . .
H24B H 0.3924 0.0559 0.6682 0.025 Uiso 1 1 calc R U . . .
H24C H 0.2412 -0.0016 0.6774 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2863(5) 0.5934(3) 0.54279(19) 0.0151(8) Uani 1 1 d . . . . .
H25A H 0.3721 0.6030 0.5150 0.018 Uiso 1 1 calc R U . . .
H25B H 0.1937 0.6162 0.5235 0.018 Uiso 1 1 calc R U . . .
C26 C 0.3327(5) 0.4994(3) 0.6756(2) 0.0154(8) Uani 1 1 d . . . . .
H26A H 0.2581 0.4857 0.7082 0.018 Uiso 1 1 calc R U . . .
H26B H 0.4327 0.4801 0.6888 0.018 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 C25 2.045(4) . ?
Rh1 C26 2.051(4) . ?
Rh1 C2 2.211(4) . ?
Rh1 C3 2.223(4) . ?
Rh1 C4 2.239(4) . ?
Rh1 C5 2.267(4) . ?
Rh1 C1 2.279(4) . ?
Rh1 S1 2.2890(13) . ?
Rh1 Rh2 2.6252(4) . ?
Rh2 C26 2.053(4) . ?
Rh2 C25 2.058(4) . ?
Rh2 C13 2.211(4) . ?
Rh2 C14 2.217(4) . ?
Rh2 C15 2.241(4) . ?
Rh2 C16 2.269(5) . ?
Rh2 S2 2.2753(12) . ?
Rh2 C17 2.275(4) . ?
S1 O6 1.358(17) . ?
S1 O2 1.441(4) . ?
S1 O1 1.451(4) . ?
S1 O5 1.66(4) . ?
S1 S2 2.4061(19) . ?
S2 O4 1.437(4) . ?
S2 O3 1.448(4) . ?
S2 O5 1.59(4) . ?
S2 O6 1.677(17) . ?
O1 O5 1.75(4) . ?
O2 O6 1.486(17) . ?
O3 O5 1.59(4) . ?
O5 O6 1.60(4) . ?
C1 C2 1.429(6) . ?
C1 C5 1.438(6) . ?
C1 C6 1.501(6) . ?
C2 C3 1.448(6) . ?
C2 C7 1.501(6) . ?
C3 C4 1.427(6) . ?
C3 C8 1.491(6) . ?
C4 C5 1.432(6) . ?
C4 C9 1.503(6) . ?
C5 C10 1.496(6) . ?
C6 C11 1.538(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.521(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.436(6) . ?
C13 C14 1.449(6) . ?
C13 C18 1.497(6) . ?
C14 C15 1.425(6) . ?
C14 C19 1.498(6) . ?
C15 C16 1.442(6) . ?
C15 C20 1.497(6) . ?
C16 C17 1.434(6) . ?
C16 C21 1.484(6) . ?
C17 C22 1.491(6) . ?
C18 C23 1.532(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.524(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Rh1 C26 100.30(16) . . ?
C25 Rh1 C2 99.91(16) . . ?
C26 Rh1 C2 157.22(16) . . ?
C25 Rh1 C3 134.87(16) . . ?
C26 Rh1 C3 124.47(16) . . ?
C2 Rh1 C3 38.11(15) . . ?
C25 Rh1 C4 156.58(17) . . ?
C26 Rh1 C4 94.66(16) . . ?
C2 Rh1 C4 62.92(15) . . ?
C3 Rh1 C4 37.28(16) . . ?
C25 Rh1 C5 122.12(17) . . ?
C26 Rh1 C5 97.76(17) . . ?
C2 Rh1 C5 62.30(16) . . ?
C3 Rh1 C5 62.06(16) . . ?
C4 Rh1 C5 37.04(16) . . ?
C25 Rh1 C1 94.72(17) . . ?
C26 Rh1 C1 130.27(18) . . ?
C2 Rh1 C1 37.08(15) . . ?
C3 Rh1 C1 62.19(15) . . ?
C4 Rh1 C1 61.91(16) . . ?
C5 Rh1 C1 36.87(15) . . ?
C25 Rh1 S1 84.04(14) . . ?
C26 Rh1 S1 84.66(14) . . ?
C2 Rh1 S1 107.82(12) . . ?
C3 Rh1 S1 93.83(12) . . ?
C4 Rh1 S1 115.43(13) . . ?
C5 Rh1 S1 152.38(12) . . ?
C1 Rh1 S1 144.29(11) . . ?
C25 Rh1 Rh2 50.45(11) . . ?
C26 Rh1 Rh2 50.27(12) . . ?
C2 Rh1 Rh2 146.49(11) . . ?
C3 Rh1 Rh2 174.68(11) . . ?
C4 Rh1 Rh2 138.23(11) . . ?
C5 Rh1 Rh2 116.15(11) . . ?
C1 Rh1 Rh2 119.83(11) . . ?
S1 Rh1 Rh2 86.57(4) . . ?
C26 Rh2 C25 99.77(16) . . ?
C26 Rh2 C13 102.06(16) . . ?
C25 Rh2 C13 155.91(16) . . ?
C26 Rh2 C14 137.47(16) . . ?
C25 Rh2 C14 122.45(16) . . ?
C13 Rh2 C14 38.20(15) . . ?
C26 Rh2 C15 157.27(18) . . ?
C25 Rh2 C15 92.97(16) . . ?
C13 Rh2 C15 63.10(15) . . ?
C14 Rh2 C15 37.28(16) . . ?
C26 Rh2 C16 121.58(18) . . ?
C25 Rh2 C16 97.27(17) . . ?
C13 Rh2 C16 62.41(16) . . ?
C14 Rh2 C16 62.18(17) . . ?
C15 Rh2 C16 37.30(16) . . ?
C26 Rh2 S2 84.69(14) . . ?
C25 Rh2 S2 85.75(14) . . ?
C13 Rh2 S2 106.26(12) . . ?
C14 Rh2 S2 92.87(13) . . ?
C15 Rh2 S2 115.17(12) . . ?
C16 Rh2 S2 152.23(12) . . ?
C26 Rh2 C17 95.46(17) . . ?
C25 Rh2 C17 130.33(18) . . ?
C13 Rh2 C17 37.30(16) . . ?
C14 Rh2 C17 62.40(16) . . ?
C15 Rh2 C17 62.15(15) . . ?
C16 Rh2 C17 36.80(15) . . ?
S2 Rh2 C17 142.88(12) . . ?
C26 Rh2 Rh1 50.20(11) . . ?
C25 Rh2 Rh1 49.99(11) . . ?
C13 Rh2 Rh1 148.35(11) . . ?
C14 Rh2 Rh1 172.34(11) . . ?
C15 Rh2 Rh1 136.17(12) . . ?
C16 Rh2 Rh1 115.15(11) . . ?
S2 Rh2 Rh1 87.92(3) . . ?
C17 Rh2 Rh1 120.38(11) . . ?
O6 S1 O2 64.0(7) . . ?
O6 S1 O1 120.6(7) . . ?
O2 S1 O1 115.4(3) . . ?
O6 S1 O5 63.0(16) . . ?
O2 S1 O5 116.5(15) . . ?
O1 S1 O5 68.3(15) . . ?
O6 S1 Rh1 117.2(7) . . ?
O2 S1 Rh1 116.69(19) . . ?
O1 S1 Rh1 113.90(18) . . ?
O5 S1 Rh1 117.0(15) . . ?
O6 S1 S2 42.5(7) . . ?
O2 S1 S2 106.0(2) . . ?
O1 S1 S2 108.64(18) . . ?
O5 S1 S2 41.2(15) . . ?
Rh1 S1 S2 93.16(6) . . ?
O4 S2 O3 115.3(2) . . ?
O4 S2 O5 121.0(15) . . ?
O3 S2 O5 63.0(14) . . ?
O4 S2 O6 77.8(6) . . ?
O3 S2 O6 116.1(6) . . ?
O5 S2 O6 58.3(15) . . ?
O4 S2 Rh2 115.49(18) . . ?
O3 S2 Rh2 114.69(16) . . ?
O5 S2 Rh2 116.6(15) . . ?
O6 S2 Rh2 112.4(6) . . ?
O4 S2 S1 110.4(2) . . ?
O3 S2 S1 105.54(18) . . ?
O5 S2 S1 43.3(14) . . ?
O6 S2 S1 33.1(6) . . ?
Rh2 S2 S1 92.33(5) . . ?
S1 O1 O5 61.5(13) . . ?
S1 O2 O6 55.3(7) . . ?
S2 O3 O5 62.9(14) . . ?
S2 O5 O3 54.0(14) . . ?
S2 O5 O6 63.5(16) . . ?
O3 O5 O6 113(3) . . ?
S2 O5 S1 95(2) . . ?
O3 O5 S1 148(3) . . ?
O6 O5 S1 49.3(13) . . ?
S2 O5 O1 144(3) . . ?
O3 O5 O1 153(3) . . ?
O6 O5 O1 93(2) . . ?
S1 O5 O1 50.2(12) . . ?
S1 O6 O2 60.7(7) . . ?
S1 O6 O5 67.8(17) . . ?
O2 O6 O5 117.8(19) . . ?
S1 O6 S2 104.4(10) . . ?
O2 O6 S2 162.5(13) . . ?
O5 O6 S2 58.2(16) . . ?
C2 C1 C5 107.8(4) . . ?
C2 C1 C6 126.3(4) . . ?
C5 C1 C6 125.5(4) . . ?
C2 C1 Rh1 68.9(2) . . ?
C5 C1 Rh1 71.1(2) . . ?
C6 C1 Rh1 130.7(3) . . ?
C1 C2 C3 107.9(4) . . ?
C1 C2 C7 126.7(4) . . ?
C3 C2 C7 125.3(4) . . ?
C1 C2 Rh1 74.0(2) . . ?
C3 C2 Rh1 71.4(2) . . ?
C7 C2 Rh1 123.4(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 C8 125.6(4) . . ?
C2 C3 C8 126.5(4) . . ?
C4 C3 Rh1 72.0(2) . . ?
C2 C3 Rh1 70.5(2) . . ?
C8 C3 Rh1 125.7(3) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 C9 125.2(4) . . ?
C5 C4 C9 126.4(4) . . ?
C3 C4 Rh1 70.8(2) . . ?
C5 C4 Rh1 72.5(2) . . ?
C9 C4 Rh1 126.5(3) . . ?
C4 C5 C1 108.2(4) . . ?
C4 C5 C10 126.4(4) . . ?
C1 C5 C10 125.3(4) . . ?
C4 C5 Rh1 70.4(2) . . ?
C1 C5 Rh1 72.0(2) . . ?
C10 C5 Rh1 126.7(3) . . ?
C1 C6 C11 111.5(4) . . ?
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 113.5(4) . . ?
C12 C11 H11A 108.9 . . ?
C6 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C6 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 107.6(4) . . ?
C17 C13 C18 127.0(4) . . ?
C14 C13 C18 125.3(4) . . ?
C17 C13 Rh2 73.8(2) . . ?
C14 C13 Rh2 71.1(2) . . ?
C18 C13 Rh2 124.1(3) . . ?
C15 C14 C13 108.3(4) . . ?
C15 C14 C19 125.3(4) . . ?
C13 C14 C19 126.3(4) . . ?
C15 C14 Rh2 72.3(2) . . ?
C13 C14 Rh2 70.7(2) . . ?
C19 C14 Rh2 126.4(3) . . ?
C14 C15 C16 107.8(4) . . ?
C14 C15 C20 126.1(4) . . ?
C16 C15 C20 125.9(4) . . ?
C14 C15 Rh2 70.5(2) . . ?
C16 C15 Rh2 72.4(2) . . ?
C20 C15 Rh2 127.1(3) . . ?
C17 C16 C15 108.3(4) . . ?
C17 C16 C21 127.5(4) . . ?
C15 C16 C21 124.0(4) . . ?
C17 C16 Rh2 71.8(3) . . ?
C15 C16 Rh2 70.3(3) . . ?
C21 C16 Rh2 127.7(3) . . ?
C16 C17 C13 108.0(4) . . ?
C16 C17 C22 126.0(4) . . ?
C13 C17 C22 126.0(4) . . ?
C16 C17 Rh2 71.4(3) . . ?
C13 C17 Rh2 68.9(2) . . ?
C22 C17 Rh2 128.0(3) . . ?
C13 C18 C23 113.4(4) . . ?
C13 C18 H18A 108.9 . . ?
C23 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C23 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C24 C23 C18 111.5(4) . . ?
C24 C23 H23A 109.3 . . ?
C18 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C18 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.56(14) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.4 . . ?
Rh1 C26 Rh2 79.53(15) . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S1 O1 O5 36.5(18) . . . . ?
O2 S1 O1 O5 110.1(16) . . . . ?
Rh1 S1 O1 O5 -111.0(16) . . . . ?
S2 S1 O1 O5 -8.7(16) . . . . ?
O1 S1 O2 O6 -113.3(8) . . . . ?
O5 S1 O2 O6 -36.1(19) . . . . ?
Rh1 S1 O2 O6 108.9(8) . . . . ?
S2 S1 O2 O6 6.9(8) . . . . ?
O4 S2 O3 O5 -113.5(17) . . . . ?
O6 S2 O3 O5 -25.1(18) . . . . ?
Rh2 S2 O3 O5 108.6(17) . . . . ?
S1 S2 O3 O5 8.6(17) . . . . ?
O4 S2 O5 O3 104.7(10) . . . . ?
O6 S2 O5 O3 153.4(18) . . . . ?
Rh2 S2 O5 O3 -105.6(9) . . . . ?
S1 S2 O5 O3 -168(2) . . . . ?
O4 S2 O5 O6 -48.7(18) . . . . ?
O3 S2 O5 O6 -153.4(18) . . . . ?
Rh2 S2 O5 O6 101.0(13) . . . . ?
S1 S2 O5 O6 38.7(12) . . . . ?
O4 S2 O5 S1 -87.4(19) . . . . ?
O3 S2 O5 S1 168(2) . . . . ?
O6 S2 O5 S1 -38.7(12) . . . . ?
Rh2 S2 O5 S1 62(2) . . . . ?
O4 S2 O5 O1 -104(4) . . . . ?
O3 S2 O5 O1 151(5) . . . . ?
O6 S2 O5 O1 -55(4) . . . . ?
Rh2 S2 O5 O1 46(5) . . . . ?
S1 S2 O5 O1 -16(3) . . . . ?
S2 O3 O5 O6 25.7(18) . . . . ?
S2 O3 O5 S1 -23(4) . . . . ?
S2 O3 O5 O1 -141(7) . . . . ?
O6 S1 O5 S2 47.6(15) . . . . ?
O2 S1 O5 S2 84.1(19) . . . . ?
O1 S1 O5 S2 -167(2) . . . . ?
Rh1 S1 O5 S2 -61(2) . . . . ?
O6 S1 O5 O3 66(5) . . . . ?
O2 S1 O5 O3 103(5) . . . . ?
O1 S1 O5 O3 -149(6) . . . . ?
Rh1 S1 O5 O3 -42(6) . . . . ?
S2 S1 O5 O3 18(4) . . . . ?
O2 S1 O5 O6 36.5(17) . . . . ?
O1 S1 O5 O6 144.9(16) . . . . ?
Rh1 S1 O5 O6 -108.4(12) . . . . ?
S2 S1 O5 O6 -47.6(15) . . . . ?
O6 S1 O5 O1 -144.9(15) . . . . ?
O2 S1 O5 O1 -108.5(8) . . . . ?
Rh1 S1 O5 O1 106.7(8) . . . . ?
S2 S1 O5 O1 167(2) . . . . ?
S1 O1 O5 S2 21(4) . . . . ?
S1 O1 O5 O3 142(7) . . . . ?
S1 O1 O5 O6 -25.9(12) . . . . ?
O1 S1 O6 O2 105.4(5) . . . . ?
O5 S1 O6 O2 143.8(18) . . . . ?
Rh1 S1 O6 O2 -108.1(5) . . . . ?
S2 S1 O6 O2 -170.1(12) . . . . ?
O2 S1 O6 O5 -143.8(18) . . . . ?
O1 S1 O6 O5 -38.4(19) . . . . ?
Rh1 S1 O6 O5 108.1(17) . . . . ?
S2 S1 O6 O5 46.1(17) . . . . ?
O2 S1 O6 S2 170.1(12) . . . . ?
O1 S1 O6 S2 -84.5(10) . . . . ?
O5 S1 O6 S2 -46.1(17) . . . . ?
Rh1 S1 O6 S2 62.0(10) . . . . ?
S1 O2 O6 O5 38.2(19) . . . . ?
S1 O2 O6 S2 -34(4) . . . . ?
S2 O5 O6 S1 -124.7(16) . . . . ?
O3 O5 O6 S1 -148(3) . . . . ?
O1 O5 O6 S1 26.3(11) . . . . ?
S2 O5 O6 O2 -160.4(15) . . . . ?
O3 O5 O6 O2 176.5(17) . . . . ?
S1 O5 O6 O2 -35.6(16) . . . . ?
O1 O5 O6 O2 -9(3) . . . . ?
O3 O5 O6 S2 -23.1(16) . . . . ?
S1 O5 O6 S2 124.7(16) . . . . ?
O1 O5 O6 S2 151(2) . . . . ?
O4 S2 O6 S1 -169.4(10) . . . . ?
O3 S2 O6 S1 78.1(10) . . . . ?
O5 S2 O6 S1 51.7(19) . . . . ?
Rh2 S2 O6 S1 -56.7(10) . . . . ?
O4 S2 O6 O2 -140(4) . . . . ?
O3 S2 O6 O2 108(4) . . . . ?
O5 S2 O6 O2 82(4) . . . . ?
Rh2 S2 O6 O2 -27(4) . . . . ?
S1 S2 O6 O2 30(3) . . . . ?
O4 S2 O6 O5 138.8(18) . . . . ?
O3 S2 O6 O5 26.4(19) . . . . ?
Rh2 S2 O6 O5 -108.4(18) . . . . ?
S1 S2 O6 O5 -51.7(19) . . . . ?
C5 C1 C2 C3 -3.1(4) . . . . ?
C6 C1 C2 C3 170.4(4) . . . . ?
Rh1 C1 C2 C3 -63.8(3) . . . . ?
C5 C1 C2 C7 -179.2(4) . . . . ?
C6 C1 C2 C7 -5.7(7) . . . . ?
Rh1 C1 C2 C7 120.0(4) . . . . ?
C5 C1 C2 Rh1 60.7(3) . . . . ?
C6 C1 C2 Rh1 -125.7(4) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
C7 C2 C3 C4 179.1(4) . . . . ?
Rh1 C2 C3 C4 -62.7(3) . . . . ?
C1 C2 C3 C8 -173.9(4) . . . . ?
C7 C2 C3 C8 2.3(7) . . . . ?
Rh1 C2 C3 C8 120.5(5) . . . . ?
C1 C2 C3 Rh1 65.6(3) . . . . ?
C7 C2 C3 Rh1 -118.2(4) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C8 C3 C4 C5 175.3(4) . . . . ?
Rh1 C3 C4 C5 -63.3(3) . . . . ?
C2 C3 C4 C9 -176.6(4) . . . . ?
C8 C3 C4 C9 0.2(7) . . . . ?
Rh1 C3 C4 C9 121.6(4) . . . . ?
C2 C3 C4 Rh1 61.7(3) . . . . ?
C8 C3 C4 Rh1 -121.5(5) . . . . ?
C3 C4 C5 C1 -0.3(5) . . . . ?
C9 C4 C5 C1 174.6(4) . . . . ?
Rh1 C4 C5 C1 -62.5(3) . . . . ?
C3 C4 C5 C10 -176.1(4) . . . . ?
C9 C4 C5 C10 -1.1(7) . . . . ?
Rh1 C4 C5 C10 121.7(4) . . . . ?
C3 C4 C5 Rh1 62.2(3) . . . . ?
C9 C4 C5 Rh1 -122.9(4) . . . . ?
C2 C1 C5 C4 2.1(4) . . . . ?
C6 C1 C5 C4 -171.5(4) . . . . ?
Rh1 C1 C5 C4 61.5(3) . . . . ?
C2 C1 C5 C10 178.0(4) . . . . ?
C6 C1 C5 C10 4.4(6) . . . . ?
Rh1 C1 C5 C10 -122.7(4) . . . . ?
C2 C1 C5 Rh1 -59.3(3) . . . . ?
C6 C1 C5 Rh1 127.1(4) . . . . ?
C2 C1 C6 C11 -103.5(5) . . . . ?
C5 C1 C6 C11 68.9(5) . . . . ?
Rh1 C1 C6 C11 164.1(3) . . . . ?
C1 C6 C11 C12 57.7(5) . . . . ?
C17 C13 C14 C15 2.4(5) . . . . ?
C18 C13 C14 C15 178.2(4) . . . . ?
Rh2 C13 C14 C15 -62.9(3) . . . . ?
C17 C13 C14 C19 -173.2(4) . . . . ?
C18 C13 C14 C19 2.6(7) . . . . ?
Rh2 C13 C14 C19 121.5(5) . . . . ?
C17 C13 C14 Rh2 65.3(3) . . . . ?
C18 C13 C14 Rh2 -118.9(4) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C19 C14 C15 C16 174.3(4) . . . . ?
Rh2 C14 C15 C16 -63.2(3) . . . . ?
C13 C14 C15 C20 -175.9(4) . . . . ?
C19 C14 C15 C20 -0.3(7) . . . . ?
Rh2 C14 C15 C20 122.2(5) . . . . ?
C13 C14 C15 Rh2 61.9(3) . . . . ?
C19 C14 C15 Rh2 -122.5(4) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C20 C15 C16 C17 174.4(4) . . . . ?
Rh2 C15 C16 C17 -62.2(3) . . . . ?
C14 C15 C16 C21 -175.3(4) . . . . ?
C20 C15 C16 C21 -0.6(7) . . . . ?
Rh2 C15 C16 C21 122.8(4) . . . . ?
C14 C15 C16 Rh2 61.9(3) . . . . ?
C20 C15 C16 Rh2 -123.4(5) . . . . ?
C15 C16 C17 C13 1.7(5) . . . . ?
C21 C16 C17 C13 176.5(4) . . . . ?
Rh2 C16 C17 C13 -59.4(3) . . . . ?
C15 C16 C17 C22 -174.9(4) . . . . ?
C21 C16 C17 C22 -0.2(7) . . . . ?
Rh2 C16 C17 C22 123.9(5) . . . . ?
C15 C16 C17 Rh2 61.2(3) . . . . ?
C21 C16 C17 Rh2 -124.0(5) . . . . ?
C14 C13 C17 C16 -2.5(5) . . . . ?
C18 C13 C17 C16 -178.3(4) . . . . ?
Rh2 C13 C17 C16 61.0(3) . . . . ?
C14 C13 C17 C22 174.1(4) . . . . ?
C18 C13 C17 C22 -1.6(7) . . . . ?
Rh2 C13 C17 C22 -122.3(4) . . . . ?
C14 C13 C17 Rh2 -63.5(3) . . . . ?
C18 C13 C17 Rh2 120.7(4) . . . . ?
C17 C13 C18 C23 93.6(5) . . . . ?
C14 C13 C18 C23 -81.4(6) . . . . ?
Rh2 C13 C18 C23 -171.4(3) . . . . ?
C13 C18 C23 C24 -178.3(4) . . . . ?

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

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


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

data_sample22a
_database_code_depnum_ccdc_archive 'CCDC 1953871'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1279(4)
_cell_length_b                   13.7226(6)
_cell_length_c                   22.0317(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2759.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7913
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      31.45
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.374
_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  0.731
_exptl_absorpt_correction_T_max  0.814

#==============================================================================
# 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            24480
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_theta_max         31.340
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8099
_reflns_number_gt                7422
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.849
_reflns_Friedel_fraction_full    0.987

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0997
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8099
_refine_ls_number_parameters     345
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0501P)²+3.6346P] 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         1.22
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.32852(4) 0.36969(3) 0.36555(2) 0.02602(10) Uani 1 1 d . . . . .
Rh2 Rh 0.28617(4) 0.54167(3) 0.41496(2) 0.02660(10) Uani 1 1 d . . . . .
S1 S 0.57222(18) 0.39137(17) 0.38579(10) 0.0518(5) Uani 1 1 d . . . . .
S2 S 0.53257(17) 0.55214(15) 0.42961(9) 0.0451(4) Uani 1 1 d . . . . .
O1 O 0.6284(7) 0.3280(5) 0.4323(3) 0.0649(18) Uani 0.968 1 d . . P . .
O2 O 0.6664(8) 0.4050(6) 0.3358(3) 0.067(2) Uani 0.8659 1 d . . P . .
O3 O 0.5775(7) 0.5448(5) 0.4920(3) 0.0609(16) Uani 0.9416 1 d . . P . .
O4 O 0.6062(6) 0.6245(6) 0.3950(3) 0.0705(18) Uani 1 1 d . . . . .
O5 O 0.619(9) 0.454(6) 0.447(4) 0.071(19) Uiso 0.0904 1 d . . P . .
O6 O 0.628(3) 0.4860(19) 0.3782(12) 0.022(5) Uiso 0.1341 1 d . . P . .
C1 C 0.1402(6) 0.2594(4) 0.3648(3) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.2779(7) 0.2113(4) 0.3733(3) 0.0356(12) Uani 1 1 d . . . . .
C3 C 0.3640(7) 0.2281(5) 0.3185(3) 0.0385(14) Uani 1 1 d . . . . .
C4 C 0.2809(8) 0.2890(5) 0.2789(3) 0.0387(13) Uani 1 1 d . . . . .
C5 C 0.1437(7) 0.3085(4) 0.3078(3) 0.0318(12) Uani 1 1 d . . . . .
C6A C 0.0110(8) 0.2485(5) 0.4055(3) 0.0400(14) Uani 0.59(3) 1 d . . P A 1
H6A1 H -0.0584 0.3004 0.3975 0.048 Uiso 0.59(3) 1 calc R U P A 1
H6A2 H 0.0424 0.2541 0.4474 0.048 Uiso 0.59(3) 1 calc R U P A 1
C11A C -0.064(2) 0.1502(13) 0.3961(7) 0.044(4) Uani 0.59(3) 1 d . . P A 1
H11A H -0.0012 0.0997 0.4127 0.052 Uiso 0.59(3) 1 calc R U P A 1
H11B H -0.1544 0.1497 0.4192 0.052 Uiso 0.59(3) 1 calc R U P A 1
C12A C -0.0988(19) 0.1247(15) 0.3309(7) 0.057(5) Uani 0.59(3) 1 d . . P A 1
H12A H -0.1562 0.1759 0.3132 0.086 Uiso 0.59(3) 1 calc R U P A 1
H12B H -0.1530 0.0648 0.3297 0.086 Uiso 0.59(3) 1 calc R U P A 1
H12C H -0.0092 0.1173 0.3085 0.086 Uiso 0.59(3) 1 calc R U P A 1
C6B C 0.0110(8) 0.2485(5) 0.4055(3) 0.0400(14) Uani 0.41(3) 1 d . . P A 2
H6B1 H -0.0307 0.3123 0.4132 0.048 Uiso 0.41(3) 1 calc R U P A 2
H6B2 H 0.0434 0.2220 0.4441 0.048 Uiso 0.41(3) 1 calc R U P A 2
C11B C -0.110(2) 0.181(2) 0.3790(15) 0.060(8) Uani 0.41(3) 1 d . . P A 2
H11C H -0.1879 0.1743 0.4084 0.072 Uiso 0.41(3) 1 calc R U P A 2
H11D H -0.1504 0.2113 0.3429 0.072 Uiso 0.41(3) 1 calc R U P A 2
C12B C -0.052(3) 0.0837(18) 0.3632(17) 0.069(9) Uani 0.41(3) 1 d . . P A 2
H12D H 0.0243 0.0903 0.3334 0.103 Uiso 0.41(3) 1 calc R U P A 2
H12E H -0.1292 0.0442 0.3472 0.103 Uiso 0.41(3) 1 calc R U P A 2
H12F H -0.0123 0.0534 0.3990 0.103 Uiso 0.41(3) 1 calc R U P A 2
C7 C 0.3221(10) 0.1503(5) 0.4266(4) 0.0539(19) Uani 1 1 d . . . . .
H7A H 0.2947 0.0837 0.4194 0.065 Uiso 1 1 calc R U . . .
H7B H 0.2737 0.1737 0.4624 0.065 Uiso 1 1 calc R U . . .
H7C H 0.4263 0.1543 0.4320 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5083(10) 0.1841(7) 0.3047(5) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.5685 0.2310 0.2841 0.079 Uiso 1 1 calc R U . . .
H8B H 0.4949 0.1280 0.2793 0.079 Uiso 1 1 calc R U . . .
H8C H 0.5552 0.1649 0.3418 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3253(12) 0.3185(7) 0.2165(3) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.2693 0.3743 0.2042 0.077 Uiso 1 1 calc R U . . .
H9B H 0.3076 0.2657 0.1889 0.077 Uiso 1 1 calc R U . . .
H9C H 0.4277 0.3346 0.2162 0.077 Uiso 1 1 calc R U . . .
C10 C 0.0190(8) 0.3633(6) 0.2805(3) 0.0470(16) Uani 1 1 d . . . . .
H10A H -0.0196 0.3274 0.2468 0.056 Uiso 1 1 calc R U . . .
H10B H 0.0526 0.4259 0.2668 0.056 Uiso 1 1 calc R U . . .
H10C H -0.0563 0.3720 0.3105 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2031(7) 0.6928(4) 0.4041(3) 0.0336(12) Uani 1 1 d . . . . .
C14 C 0.2439(6) 0.6784(4) 0.4667(3) 0.0331(12) Uani 1 1 d . . . . .
C15 C 0.1520(7) 0.6032(4) 0.4915(3) 0.0351(12) Uani 1 1 d . . . . .
C16 C 0.0520(6) 0.5733(4) 0.4444(3) 0.0337(12) Uani 1 1 d . . . . .
C17 C 0.0826(6) 0.6297(5) 0.3915(3) 0.0344(12) Uani 1 1 d . . . . .
C18 C 0.2700(9) 0.7664(4) 0.3614(4) 0.0453(15) Uani 1 1 d . . . . .
H18A H 0.2579 0.7436 0.3200 0.054 Uiso 1 1 calc R U . . .
H18B H 0.3742 0.7706 0.3695 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3528(9) 0.7354(6) 0.5020(4) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.4082 0.7760 0.4749 0.067 Uiso 1 1 calc R U . . .
H19B H 0.4177 0.6917 0.5228 0.067 Uiso 1 1 calc R U . . .
H19C H 0.3027 0.7755 0.5311 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1506(12) 0.5703(7) 0.5560(3) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.1005 0.6177 0.5804 0.072 Uiso 1 1 calc R U . . .
H20B H 0.2494 0.5632 0.5702 0.072 Uiso 1 1 calc R U . . .
H20C H 0.1009 0.5088 0.5589 0.072 Uiso 1 1 calc R U . . .
C21 C -0.0672(7) 0.5019(5) 0.4525(4) 0.0461(16) Uani 1 1 d . . . . .
H21A H -0.1145 0.4906 0.4142 0.055 Uiso 1 1 calc R U . . .
H21B H -0.1373 0.5269 0.4810 0.055 Uiso 1 1 calc R U . . .
H21C H -0.0275 0.4418 0.4675 0.055 Uiso 1 1 calc R U . . .
C22 C -0.0043(9) 0.6271(6) 0.3342(4) 0.0522(19) Uani 1 1 d . . . . .
H22A H 0.0557 0.6487 0.3010 0.063 Uiso 1 1 calc R U . . .
H22B H -0.0878 0.6692 0.3380 0.063 Uiso 1 1 calc R U . . .
H22C H -0.0368 0.5616 0.3266 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2035(10) 0.8675(5) 0.3667(3) 0.0496(16) Uani 1 1 d . . . . .
H23A H 0.0991 0.8638 0.3589 0.060 Uiso 1 1 calc R U . . .
H23B H 0.2169 0.8913 0.4078 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2728(12) 0.9387(5) 0.3225(4) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.2551 0.9172 0.2817 0.075 Uiso 1 1 calc R U . . .
H24B H 0.3765 0.9417 0.3297 0.075 Uiso 1 1 calc R U . . .
H24C H 0.2308 1.0022 0.3283 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3022(8) 0.4064(4) 0.4547(2) 0.0342(12) Uani 1 1 d . . . . .
H25A H 0.3877 0.3967 0.4801 0.041 Uiso 1 1 calc R U . . .
H25B H 0.2132 0.3826 0.4735 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3384(8) 0.5062(4) 0.3273(3) 0.0349(12) Uani 1 1 d . . . . .
H26A H 0.4350 0.5267 0.3140 0.042 Uiso 1 1 calc R U . . .
H26B H 0.2633 0.5203 0.2975 0.042 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 2014/4 (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 C25 2.041(5) . ?
Rh1 C26 2.056(6) . ?
Rh1 C3 2.225(6) . ?
Rh1 C2 2.229(6) . ?
Rh1 C4 2.249(6) . ?
Rh1 C5 2.274(6) . ?
Rh1 S1 2.2882(17) . ?
Rh1 C1 2.290(5) . ?
Rh1 Rh2 2.6275(6) . ?
Rh2 C26 2.048(6) . ?
Rh2 C25 2.057(6) . ?
Rh2 C13 2.221(6) . ?
Rh2 C14 2.228(6) . ?
Rh2 C15 2.248(6) . ?
Rh2 C16 2.276(6) . ?
Rh2 C17 2.276(6) . ?
Rh2 S2 2.2768(15) . ?
S1 O6 1.40(3) . ?
S1 O2 1.410(7) . ?
S1 O1 1.438(7) . ?
S1 O5 1.66(8) . ?
S1 S2 2.435(3) . ?
S2 O4 1.421(7) . ?
S2 O3 1.438(6) . ?
S2 O5 1.60(8) . ?
S2 O6 1.69(3) . ?
O1 O5 1.77(8) . ?
O2 O6 1.49(3) . ?
O3 O5 1.63(8) . ?
O5 O6 1.58(8) . ?
C1 C5 1.425(8) . ?
C1 C2 1.433(8) . ?
C1 C6B 1.489(8) . ?
C1 C6A 1.489(8) . ?
C2 C3 1.459(9) . ?
C2 C7 1.496(9) . ?
C3 C4 1.426(10) . ?
C3 C8 1.481(10) . ?
C4 C5 1.430(9) . ?
C4 C9 1.490(9) . ?
C5 C10 1.490(9) . ?
C6A C11A 1.526(15) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.51(2) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.55(3) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.48(4) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.426(8) . ?
C13 C14 1.442(9) . ?
C13 C18 1.509(9) . ?
C14 C15 1.438(9) . ?
C14 C19 1.485(9) . ?
C15 C16 1.442(9) . ?
C15 C20 1.491(9) . ?
C16 C17 1.426(9) . ?
C16 C21 1.475(9) . ?
C17 C22 1.492(9) . ?
C18 C23 1.519(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.517(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 100.0(2) . . ?
C25 Rh1 C3 132.9(2) . . ?
C26 Rh1 C3 126.7(2) . . ?
C25 Rh1 C2 98.2(2) . . ?
C26 Rh1 C2 158.3(2) . . ?
C3 Rh1 C2 38.2(2) . . ?
C25 Rh1 C4 156.2(3) . . ?
C26 Rh1 C4 96.3(2) . . ?
C3 Rh1 C4 37.2(3) . . ?
C2 Rh1 C4 62.9(2) . . ?
C25 Rh1 C5 122.8(3) . . ?
C26 Rh1 C5 98.0(2) . . ?
C3 Rh1 C5 61.7(2) . . ?
C2 Rh1 C5 61.9(2) . . ?
C4 Rh1 C5 36.9(2) . . ?
C25 Rh1 S1 84.0(2) . . ?
C26 Rh1 S1 85.3(2) . . ?
C3 Rh1 S1 93.60(19) . . ?
C2 Rh1 S1 108.26(18) . . ?
C4 Rh1 S1 114.7(2) . . ?
C5 Rh1 S1 151.45(17) . . ?
C25 Rh1 C1 94.7(2) . . ?
C26 Rh1 C1 129.2(3) . . ?
C3 Rh1 C1 61.9(2) . . ?
C2 Rh1 C1 36.9(2) . . ?
C4 Rh1 C1 61.5(2) . . ?
C5 Rh1 C1 36.4(2) . . ?
S1 Rh1 C1 144.80(16) . . ?
C25 Rh1 Rh2 50.38(16) . . ?
C26 Rh1 Rh2 50.05(16) . . ?
C3 Rh1 Rh2 176.73(19) . . ?
C2 Rh1 Rh2 144.46(17) . . ?
C4 Rh1 Rh2 139.95(19) . . ?
C5 Rh1 Rh2 117.01(16) . . ?
S1 Rh1 Rh2 86.88(6) . . ?
C1 Rh1 Rh2 119.08(14) . . ?
C26 Rh2 C25 99.8(2) . . ?
C26 Rh2 C13 101.5(2) . . ?
C25 Rh2 C13 155.9(2) . . ?
C26 Rh2 C14 136.2(2) . . ?
C25 Rh2 C14 123.7(2) . . ?
C13 Rh2 C14 37.8(2) . . ?
C26 Rh2 C15 157.4(3) . . ?
C25 Rh2 C15 93.4(2) . . ?
C13 Rh2 C15 62.9(2) . . ?
C14 Rh2 C15 37.5(2) . . ?
C26 Rh2 C16 122.2(3) . . ?
C25 Rh2 C16 96.8(3) . . ?
C13 Rh2 C16 62.1(2) . . ?
C14 Rh2 C16 62.0(2) . . ?
C15 Rh2 C16 37.2(2) . . ?
C26 Rh2 C17 95.9(3) . . ?
C25 Rh2 C17 129.3(3) . . ?
C13 Rh2 C17 36.9(2) . . ?
C14 Rh2 C17 61.8(2) . . ?
C15 Rh2 C17 61.7(2) . . ?
C16 Rh2 C17 36.5(2) . . ?
C26 Rh2 S2 85.3(2) . . ?
C25 Rh2 S2 85.8(2) . . ?
C13 Rh2 S2 107.08(17) . . ?
C14 Rh2 S2 92.61(15) . . ?
C15 Rh2 S2 114.08(17) . . ?
C16 Rh2 S2 151.11(18) . . ?
C17 Rh2 S2 143.62(18) . . ?
C26 Rh2 Rh1 50.34(17) . . ?
C25 Rh2 Rh1 49.86(15) . . ?
C13 Rh2 Rh1 147.56(17) . . ?
C14 Rh2 Rh1 173.40(17) . . ?
C15 Rh2 Rh1 136.72(16) . . ?
C16 Rh2 Rh1 115.32(16) . . ?
C17 Rh2 Rh1 120.20(16) . . ?
S2 Rh2 Rh1 88.29(5) . . ?
O6 S1 O2 64.2(11) . . ?
O6 S1 O1 121.0(11) . . ?
O2 S1 O1 114.8(5) . . ?
O6 S1 O5 61(3) . . ?
O2 S1 O5 114(3) . . ?
O1 S1 O5 69(3) . . ?
O6 S1 Rh1 116.6(11) . . ?
O2 S1 Rh1 117.2(3) . . ?
O1 S1 Rh1 114.0(3) . . ?
O5 S1 Rh1 118(3) . . ?
O6 S1 S2 42.5(11) . . ?
O2 S1 S2 106.3(4) . . ?
O1 S1 S2 108.6(3) . . ?
O5 S1 S2 41(3) . . ?
Rh1 S1 S2 92.90(8) . . ?
O4 S2 O3 115.3(4) . . ?
O4 S2 O5 119(3) . . ?
O3 S2 O5 65(3) . . ?
O4 S2 O6 76.9(9) . . ?
O3 S2 O6 117.1(9) . . ?
O5 S2 O6 57(3) . . ?
O4 S2 Rh2 115.8(3) . . ?
O3 S2 Rh2 114.4(3) . . ?
O5 S2 Rh2 118(3) . . ?
O6 S2 Rh2 112.3(9) . . ?
O4 S2 S1 110.5(3) . . ?
O3 S2 S1 105.8(3) . . ?
O5 S2 S1 43(3) . . ?
O6 S2 S1 34.1(9) . . ?
Rh2 S2 S1 91.92(7) . . ?
S1 O1 O5 61(3) . . ?
S1 O2 O6 57.7(10) . . ?
S2 O3 O5 63(3) . . ?
O6 O5 S2 64(3) . . ?
O6 O5 O3 113(5) . . ?
S2 O5 O3 53(3) . . ?
O6 O5 S1 51(3) . . ?
S2 O5 S1 97(4) . . ?
O3 O5 S1 146(6) . . ?
O6 O5 O1 95(4) . . ?
S2 O5 O1 143(5) . . ?
O3 O5 O1 150(5) . . ?
S1 O5 O1 50(2) . . ?
S1 O6 O2 58.1(10) . . ?
S1 O6 O5 67(3) . . ?
O2 O6 O5 114(3) . . ?
S1 O6 S2 103.4(16) . . ?
O2 O6 S2 159.9(19) . . ?
O5 O6 S2 59(3) . . ?
C5 C1 C2 108.3(5) . . ?
C5 C1 C6B 126.6(6) . . ?
C2 C1 C6B 124.7(6) . . ?
C5 C1 C6A 126.6(6) . . ?
C2 C1 C6A 124.7(6) . . ?
C5 C1 Rh1 71.2(3) . . ?
C2 C1 Rh1 69.2(3) . . ?
C6B C1 Rh1 131.0(4) . . ?
C6A C1 Rh1 131.0(4) . . ?
C1 C2 C3 106.9(6) . . ?
C1 C2 C7 126.7(6) . . ?
C3 C2 C7 126.3(7) . . ?
C1 C2 Rh1 73.8(3) . . ?
C3 C2 Rh1 70.7(3) . . ?
C7 C2 Rh1 123.3(5) . . ?
C4 C3 C2 108.2(6) . . ?
C4 C3 C8 125.9(7) . . ?
C2 C3 C8 125.8(7) . . ?
C4 C3 Rh1 72.3(3) . . ?
C2 C3 Rh1 71.0(3) . . ?
C8 C3 Rh1 125.5(5) . . ?
C3 C4 C5 107.7(5) . . ?
C3 C4 C9 125.4(7) . . ?
C5 C4 C9 126.7(8) . . ?
C3 C4 Rh1 70.5(3) . . ?
C5 C4 Rh1 72.5(3) . . ?
C9 C4 Rh1 126.6(5) . . ?
C1 C5 C4 108.8(5) . . ?
C1 C5 C10 125.2(6) . . ?
C4 C5 C10 125.8(6) . . ?
C1 C5 Rh1 72.4(3) . . ?
C4 C5 Rh1 70.6(3) . . ?
C10 C5 Rh1 127.3(4) . . ?
C1 C6A C11A 111.2(7) . . ?
C1 C6A H6A1 109.4 . . ?
C11A C6A H6A1 109.4 . . ?
C1 C6A H6A2 109.4 . . ?
C11A C6A H6A2 109.4 . . ?
H6A1 C6A H6A2 108.0 . . ?
C12A C11A C6A 115.3(14) . . ?
C12A C11A H11A 108.4 . . ?
C6A C11A H11A 108.4 . . ?
C12A C11A H11B 108.4 . . ?
C6A C11A H11B 108.4 . . ?
H11A C11A H11B 107.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 113.2(11) . . ?
C1 C6B H6B1 108.9 . . ?
C11B C6B H6B1 108.9 . . ?
C1 C6B H6B2 108.9 . . ?
C11B C6B H6B2 108.9 . . ?
H6B1 C6B H6B2 107.7 . . ?
C12B C11B C6B 112(2) . . ?
C12B C11B H11C 109.2 . . ?
C6B C11B H11C 109.2 . . ?
C12B C11B H11D 109.2 . . ?
C6B C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.5(5) . . ?
C17 C13 C18 126.7(6) . . ?
C14 C13 C18 125.7(6) . . ?
C17 C13 Rh2 73.6(3) . . ?
C14 C13 Rh2 71.4(3) . . ?
C18 C13 Rh2 123.7(4) . . ?
C15 C14 C13 108.1(5) . . ?
C15 C14 C19 124.7(7) . . ?
C13 C14 C19 127.0(6) . . ?
C15 C14 Rh2 72.0(3) . . ?
C13 C14 Rh2 70.8(3) . . ?
C19 C14 Rh2 126.5(5) . . ?
C14 C15 C16 107.4(5) . . ?
C14 C15 C20 125.8(7) . . ?
C16 C15 C20 126.5(7) . . ?
C14 C15 Rh2 70.5(3) . . ?
C16 C15 Rh2 72.5(3) . . ?
C20 C15 Rh2 127.3(5) . . ?
C17 C16 C15 108.0(5) . . ?
C17 C16 C21 127.1(6) . . ?
C15 C16 C21 124.7(6) . . ?
C17 C16 Rh2 71.8(3) . . ?
C15 C16 Rh2 70.4(3) . . ?
C21 C16 Rh2 126.9(4) . . ?
C13 C17 C16 108.8(5) . . ?
C13 C17 C22 126.1(7) . . ?
C16 C17 C22 125.0(6) . . ?
C13 C17 Rh2 69.4(3) . . ?
C16 C17 Rh2 71.7(3) . . ?
C22 C17 Rh2 127.8(5) . . ?
C13 C18 C23 113.7(6) . . ?
C13 C18 H18A 108.8 . . ?
C23 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C23 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C24 C23 C18 111.8(7) . . ?
C24 C23 H23A 109.3 . . ?
C18 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C18 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.8(2) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.6(2) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 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
O6 S1 O1 O5 34(3) . . . . ?
O2 S1 O1 O5 108(3) . . . . ?
Rh1 S1 O1 O5 -113(3) . . . . ?
S2 S1 O1 O5 -11(3) . . . . ?
O1 S1 O2 O6 -114.0(13) . . . . ?
O5 S1 O2 O6 -37(3) . . . . ?
Rh1 S1 O2 O6 108.1(12) . . . . ?
S2 S1 O2 O6 6.0(13) . . . . ?
O4 S2 O3 O5 -111(3) . . . . ?
O6 S2 O3 O5 -24(4) . . . . ?
Rh2 S2 O3 O5 111(3) . . . . ?
S1 S2 O3 O5 11(3) . . . . ?
O4 S2 O5 O6 -49(3) . . . . ?
O3 S2 O5 O6 -155(3) . . . . ?
Rh2 S2 O5 O6 100(3) . . . . ?
S1 S2 O5 O6 41(2) . . . . ?
O4 S2 O5 O3 106.2(19) . . . . ?
O6 S2 O5 O3 155(3) . . . . ?
Rh2 S2 O5 O3 -105.4(18) . . . . ?
S1 S2 O5 O3 -164(5) . . . . ?
O4 S2 O5 S1 -90(4) . . . . ?
O3 S2 O5 S1 164(5) . . . . ?
O6 S2 O5 S1 -41(2) . . . . ?
Rh2 S2 O5 S1 59(4) . . . . ?
O4 S2 O5 O1 -110(8) . . . . ?
O3 S2 O5 O1 144(10) . . . . ?
O6 S2 O5 O1 -61(8) . . . . ?
Rh2 S2 O5 O1 38(10) . . . . ?
S1 S2 O5 O1 -20(5) . . . . ?
S2 O3 O5 O6 24(3) . . . . ?
S2 O3 O5 S1 -29(8) . . . . ?
S2 O3 O5 O1 -134(12) . . . . ?
O2 S1 O5 O6 38(3) . . . . ?
O1 S1 O5 O6 147(3) . . . . ?
Rh1 S1 O5 O6 -107(2) . . . . ?
S2 S1 O5 O6 -49(3) . . . . ?
O6 S1 O5 S2 49(3) . . . . ?
O2 S1 O5 S2 87(4) . . . . ?
O1 S1 O5 S2 -164(4) . . . . ?
Rh1 S1 O5 S2 -57(4) . . . . ?
O6 S1 O5 O3 72(9) . . . . ?
O2 S1 O5 O3 110(9) . . . . ?
O1 S1 O5 O3 -141(10) . . . . ?
Rh1 S1 O5 O3 -34(11) . . . . ?
S2 S1 O5 O3 23(7) . . . . ?
O6 S1 O5 O1 -147(3) . . . . ?
O2 S1 O5 O1 -108.7(15) . . . . ?
Rh1 S1 O5 O1 106.8(17) . . . . ?
S2 S1 O5 O1 164(4) . . . . ?
S1 O1 O5 O6 -26(2) . . . . ?
S1 O1 O5 S2 27(7) . . . . ?
S1 O1 O5 O3 135(12) . . . . ?
O1 S1 O6 O2 104.6(9) . . . . ?
O5 S1 O6 O2 141(4) . . . . ?
Rh1 S1 O6 O2 -109.0(8) . . . . ?
S2 S1 O6 O2 -171.4(18) . . . . ?
O2 S1 O6 O5 -141(4) . . . . ?
O1 S1 O6 O5 -37(4) . . . . ?
Rh1 S1 O6 O5 110(3) . . . . ?
S2 S1 O6 O5 47(3) . . . . ?
O2 S1 O6 S2 171.4(18) . . . . ?
O1 S1 O6 S2 -84.0(15) . . . . ?
O5 S1 O6 S2 -47(3) . . . . ?
Rh1 S1 O6 S2 62.4(15) . . . . ?
S1 O2 O6 O5 39(4) . . . . ?
S1 O2 O6 S2 -25(5) . . . . ?
S2 O5 O6 S1 -123(3) . . . . ?
O3 O5 O6 S1 -145(6) . . . . ?
O1 O5 O6 S1 25(2) . . . . ?
S2 O5 O6 O2 -159(2) . . . . ?
O3 O5 O6 O2 180(3) . . . . ?
S1 O5 O6 O2 -35(3) . . . . ?
O1 O5 O6 O2 -11(5) . . . . ?
O3 O5 O6 S2 -22(3) . . . . ?
S1 O5 O6 S2 123(3) . . . . ?
O1 O5 O6 S2 148(5) . . . . ?
O4 S2 O6 S1 -170.1(16) . . . . ?
O3 S2 O6 S1 77.9(15) . . . . ?
O5 S2 O6 S1 52(4) . . . . ?
Rh2 S2 O6 S1 -57.3(15) . . . . ?
O4 S2 O6 O2 -148(6) . . . . ?
O3 S2 O6 O2 100(5) . . . . ?
O5 S2 O6 O2 74(6) . . . . ?
Rh2 S2 O6 O2 -36(6) . . . . ?
S1 S2 O6 O2 22(4) . . . . ?
O4 S2 O6 O5 137(4) . . . . ?
O3 S2 O6 O5 26(4) . . . . ?
Rh2 S2 O6 O5 -110(4) . . . . ?
S1 S2 O6 O5 -52(4) . . . . ?
C5 C1 C2 C3 -2.7(6) . . . . ?
C6B C1 C2 C3 170.3(6) . . . . ?
C6A C1 C2 C3 170.3(6) . . . . ?
Rh1 C1 C2 C3 -63.5(4) . . . . ?
C5 C1 C2 C7 -179.4(6) . . . . ?
C6B C1 C2 C7 -6.4(10) . . . . ?
C6A C1 C2 C7 -6.4(10) . . . . ?
Rh1 C1 C2 C7 119.8(7) . . . . ?
C5 C1 C2 Rh1 60.7(4) . . . . ?
C6B C1 C2 Rh1 -126.2(6) . . . . ?
C6A C1 C2 Rh1 -126.2(6) . . . . ?
C1 C2 C3 C4 2.4(7) . . . . ?
C7 C2 C3 C4 179.1(6) . . . . ?
Rh1 C2 C3 C4 -63.2(4) . . . . ?
C1 C2 C3 C8 -173.8(7) . . . . ?
C7 C2 C3 C8 2.9(11) . . . . ?
Rh1 C2 C3 C8 120.7(7) . . . . ?
C1 C2 C3 Rh1 65.5(4) . . . . ?
C7 C2 C3 Rh1 -117.8(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C8 C3 C4 C5 175.1(7) . . . . ?
Rh1 C3 C4 C5 -63.4(4) . . . . ?
C2 C3 C4 C9 -176.0(7) . . . . ?
C8 C3 C4 C9 0.2(11) . . . . ?
Rh1 C3 C4 C9 121.7(7) . . . . ?
C2 C3 C4 Rh1 62.3(4) . . . . ?
C8 C3 C4 Rh1 -121.5(7) . . . . ?
C2 C1 C5 C4 2.1(6) . . . . ?
C6B C1 C5 C4 -170.8(6) . . . . ?
C6A C1 C5 C4 -170.8(6) . . . . ?
Rh1 C1 C5 C4 61.6(4) . . . . ?
C2 C1 C5 C10 176.8(6) . . . . ?
C6B C1 C5 C10 4.0(10) . . . . ?
C6A C1 C5 C10 4.0(10) . . . . ?
Rh1 C1 C5 C10 -123.7(6) . . . . ?
C2 C1 C5 Rh1 -59.5(4) . . . . ?
C6B C1 C5 Rh1 127.7(6) . . . . ?
C6A C1 C5 Rh1 127.7(6) . . . . ?
C3 C4 C5 C1 -0.6(7) . . . . ?
C9 C4 C5 C1 174.2(6) . . . . ?
Rh1 C4 C5 C1 -62.7(4) . . . . ?
C3 C4 C5 C10 -175.3(6) . . . . ?
C9 C4 C5 C10 -0.5(10) . . . . ?
Rh1 C4 C5 C10 122.6(6) . . . . ?
C3 C4 C5 Rh1 62.1(4) . . . . ?
C9 C4 C5 Rh1 -123.1(7) . . . . ?
C5 C1 C6A C11A 97.1(12) . . . . ?
C2 C1 C6A C11A -74.7(12) . . . . ?
Rh1 C1 C6A C11A -166.4(10) . . . . ?
C1 C6A C11A C12A -50(2) . . . . ?
C5 C1 C6B C11B 68.4(15) . . . . ?
C2 C1 C6B C11B -103.3(15) . . . . ?
Rh1 C1 C6B C11B 165.0(14) . . . . ?
C1 C6B C11B C12B 56(3) . . . . ?
C17 C13 C14 C15 2.5(6) . . . . ?
C18 C13 C14 C15 178.7(6) . . . . ?
Rh2 C13 C14 C15 -62.7(4) . . . . ?
C17 C13 C14 C19 -172.9(6) . . . . ?
C18 C13 C14 C19 3.2(10) . . . . ?
Rh2 C13 C14 C19 121.8(6) . . . . ?
C17 C13 C14 Rh2 65.3(4) . . . . ?
C18 C13 C14 Rh2 -118.6(6) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C19 C14 C15 C16 174.0(6) . . . . ?
Rh2 C14 C15 C16 -63.5(4) . . . . ?
C13 C14 C15 C20 -175.6(6) . . . . ?
C19 C14 C15 C20 0.0(10) . . . . ?
Rh2 C14 C15 C20 122.5(7) . . . . ?
C13 C14 C15 Rh2 61.9(4) . . . . ?
C19 C14 C15 Rh2 -122.5(6) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C20 C15 C16 C17 173.9(7) . . . . ?
Rh2 C15 C16 C17 -62.3(4) . . . . ?
C14 C15 C16 C21 -175.8(6) . . . . ?
C20 C15 C16 C21 -1.9(10) . . . . ?
Rh2 C15 C16 C21 121.9(6) . . . . ?
C14 C15 C16 Rh2 62.2(4) . . . . ?
C20 C15 C16 Rh2 -123.8(7) . . . . ?
C14 C13 C17 C16 -2.6(7) . . . . ?
C18 C13 C17 C16 -178.7(6) . . . . ?
Rh2 C13 C17 C16 61.2(4) . . . . ?
C14 C13 C17 C22 173.8(6) . . . . ?
C18 C13 C17 C22 -2.3(10) . . . . ?
Rh2 C13 C17 C22 -122.5(7) . . . . ?
C14 C13 C17 Rh2 -63.8(4) . . . . ?
C18 C13 C17 Rh2 120.1(6) . . . . ?
C15 C16 C17 C13 1.6(7) . . . . ?
C21 C16 C17 C13 177.3(6) . . . . ?
Rh2 C16 C17 C13 -59.8(4) . . . . ?
C15 C16 C17 C22 -174.8(6) . . . . ?
C21 C16 C17 C22 0.9(10) . . . . ?
Rh2 C16 C17 C22 123.8(7) . . . . ?
C15 C16 C17 Rh2 61.4(4) . . . . ?
C21 C16 C17 Rh2 -122.9(6) . . . . ?
C17 C13 C18 C23 91.6(8) . . . . ?
C14 C13 C18 C23 -83.8(9) . . . . ?
Rh2 C13 C18 C23 -174.1(5) . . . . ?
C13 C18 C23 C24 -179.3(7) . . . . ?

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

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


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

data_sample19
_database_code_depnum_ccdc_archive 'CCDC 1953866'
loop_
_audit_author_name
_audit_author_address
'Hidetaka Nakai'
;Kindai University
Japan
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H42 O4 Rh2 S2'
_chemical_formula_moiety         'C26 H42 O4 Rh2 S2'
_chemical_formula_weight         688.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1186(2)
_cell_length_b                   13.7072(4)
_cell_length_c                   22.0615(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2757.48(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12468
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      31.55
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    1.375
_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  0.494
_exptl_absorpt_correction_T_max  0.680

#==============================================================================
# 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            30283
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_theta_max         31.332
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8175
_reflns_number_gt                7622
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.870
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0361
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0782
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8175
_refine_ls_number_parameters     346
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0449P)²+1.1841P] 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         1.78
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3120 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(16)

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.67160(3) 0.63006(2) 0.36536(2) 0.02437(8) Uani 1 1 d . . . . .
Rh2 Rh 0.71424(3) 0.45812(2) 0.41480(2) 0.02482(8) Uani 1 1 d . . . . .
S1 S 0.42702(13) 0.60656(12) 0.38606(7) 0.0452(3) Uani 1 1 d . . . . .
S2 S 0.46676(12) 0.44922(11) 0.42914(6) 0.0400(3) Uani 1 1 d . . . . .
O1 O 0.3695(5) 0.6704(4) 0.4326(2) 0.0607(12) Uani 1 1 d . . . . .
O2 O 0.3331(5) 0.5925(4) 0.3350(2) 0.0587(13) Uani 0.8714 1 d . . P . .
O3 O 0.4215(4) 0.4558(4) 0.4925(2) 0.0569(11) Uani 1 1 d . . . . .
O4 O 0.3927(5) 0.3747(4) 0.3940(2) 0.0667(13) Uani 1 1 d . . . . .
O6 O 0.372(2) 0.5155(17) 0.3794(11) 0.028(5) Uani 0.1286 1 d . . P . .
C1 C 0.8590(5) 0.7412(3) 0.3649(2) 0.0298(8) Uani 1 1 d . . . . .
C2 C 0.7197(5) 0.7882(3) 0.3728(2) 0.0331(8) Uani 1 1 d . . . . .
C3 C 0.6342(5) 0.7719(4) 0.3189(2) 0.0385(10) Uani 1 1 d . . . . .
C4 C 0.7180(6) 0.7114(4) 0.2791(2) 0.0381(10) Uani 1 1 d . . . . .
C5 C 0.8567(5) 0.6924(3) 0.3074(2) 0.0317(9) Uani 1 1 d . . . . .
C6A C 0.9901(6) 0.7519(4) 0.4051(2) 0.0400(11) Uani 0.63(3) 1 d . . P A 1
H6A1 H 1.0608 0.7012 0.3957 0.048 Uiso 0.63(3) 1 calc R U P A 1
H6A2 H 0.9607 0.7442 0.4471 0.048 Uiso 0.63(3) 1 calc R U P A 1
C11A C 1.0615(17) 0.8527(11) 0.3964(5) 0.048(3) Uani 0.63(3) 1 d . . P A 1
H11A H 0.9954 0.9021 0.4121 0.058 Uiso 0.63(3) 1 calc R U P A 1
H11B H 1.1507 0.8552 0.4202 0.058 Uiso 0.63(3) 1 calc R U P A 1
C12A C 1.0986(13) 0.8777(12) 0.3311(6) 0.057(4) Uani 0.63(3) 1 d . . P A 1
H12A H 1.1505 0.8243 0.3130 0.086 Uiso 0.63(3) 1 calc R U P A 1
H12B H 1.1590 0.9351 0.3302 0.086 Uiso 0.63(3) 1 calc R U P A 1
H12C H 1.0098 0.8897 0.3090 0.086 Uiso 0.63(3) 1 calc R U P A 1
C6B C 0.9901(6) 0.7519(4) 0.4051(2) 0.0400(11) Uani 0.37(3) 1 d . . P A 2
H6B1 H 1.0329 0.6879 0.4116 0.048 Uiso 0.37(3) 1 calc R U P A 2
H6B2 H 0.9582 0.7764 0.4442 0.048 Uiso 0.37(3) 1 calc R U P A 2
C11B C 1.107(2) 0.8191(17) 0.3804(10) 0.043(4) Uani 0.37(3) 1 d . . P A 2
H11C H 1.1829 0.8263 0.4110 0.051 Uiso 0.37(3) 1 calc R U P A 2
H11D H 1.1516 0.7882 0.3454 0.051 Uiso 0.37(3) 1 calc R U P A 2
C12B C 1.057(3) 0.9181(15) 0.3623(14) 0.064(8) Uani 0.37(3) 1 d . . P A 2
H12D H 1.0095 0.9146 0.3235 0.096 Uiso 0.37(3) 1 calc R U P A 2
H12E H 1.1392 0.9613 0.3600 0.096 Uiso 0.37(3) 1 calc R U P A 2
H12F H 0.9882 0.9422 0.3919 0.096 Uiso 0.37(3) 1 calc R U P A 2
C7 C 0.6748(8) 0.8494(4) 0.4257(3) 0.0523(14) Uani 1 1 d . . . . .
H7A H 0.5704 0.8455 0.4308 0.063 Uiso 1 1 calc R U . . .
H7B H 0.7026 0.9160 0.4186 0.063 Uiso 1 1 calc R U . . .
H7C H 0.7224 0.8259 0.4617 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4891(7) 0.8164(5) 0.3056(4) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.4333 0.7731 0.2804 0.082 Uiso 1 1 calc R U . . .
H8B H 0.5030 0.8774 0.2850 0.082 Uiso 1 1 calc R U . . .
H8C H 0.4373 0.8274 0.3429 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6739(9) 0.6817(5) 0.2164(3) 0.0614(18) Uani 1 1 d . . . . .
H9A H 0.7393 0.6319 0.2020 0.074 Uiso 1 1 calc R U . . .
H9B H 0.6787 0.7372 0.1900 0.074 Uiso 1 1 calc R U . . .
H9C H 0.5755 0.6569 0.2171 0.074 Uiso 1 1 calc R U . . .
C10 C 0.9808(6) 0.6379(4) 0.2798(3) 0.0461(12) Uani 1 1 d . . . . .
H10A H 1.0456 0.6157 0.3112 0.055 Uiso 1 1 calc R U . . .
H10B H 1.0333 0.6800 0.2527 0.055 Uiso 1 1 calc R U . . .
H10C H 0.9436 0.5828 0.2578 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7974(5) 0.3074(3) 0.4038(2) 0.0315(9) Uani 1 1 d . . . . .
C14 C 0.7566(5) 0.3219(3) 0.4661(2) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.8474(5) 0.3968(3) 0.4911(2) 0.0334(9) Uani 1 1 d . . . . .
C16 C 0.9480(5) 0.4272(3) 0.4442(2) 0.0318(9) Uani 1 1 d . . . . .
C17 C 0.9181(5) 0.3708(4) 0.3912(2) 0.0337(9) Uani 1 1 d . . . . .
C18 C 0.7311(6) 0.2333(3) 0.3618(3) 0.0421(11) Uani 1 1 d . . . . .
H18A H 0.7416 0.2561 0.3204 0.051 Uiso 1 1 calc R U . . .
H18B H 0.6270 0.2282 0.3704 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6468(7) 0.2643(5) 0.5015(3) 0.0527(15) Uani 1 1 d . . . . .
H19A H 0.5913 0.3075 0.5270 0.063 Uiso 1 1 calc R U . . .
H19B H 0.6968 0.2172 0.5261 0.063 Uiso 1 1 calc R U . . .
H19C H 0.5817 0.2314 0.4741 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8486(8) 0.4295(5) 0.5559(2) 0.0544(15) Uani 1 1 d . . . . .
H20A H 0.9087 0.3861 0.5794 0.065 Uiso 1 1 calc R U . . .
H20B H 0.7504 0.4289 0.5715 0.065 Uiso 1 1 calc R U . . .
H20C H 0.8877 0.4944 0.5583 0.065 Uiso 1 1 calc R U . . .
C21 C 1.0682(5) 0.4991(4) 0.4524(3) 0.0448(12) Uani 1 1 d . . . . .
H21A H 1.1467 0.4695 0.4748 0.054 Uiso 1 1 calc R U . . .
H21B H 1.0319 0.5546 0.4743 0.054 Uiso 1 1 calc R U . . .
H21C H 1.1035 0.5197 0.4135 0.054 Uiso 1 1 calc R U . . .
C22 C 1.0070(6) 0.3735(5) 0.3349(3) 0.0494(13) Uani 1 1 d . . . . .
H22A H 1.0911 0.3320 0.3395 0.059 Uiso 1 1 calc R U . . .
H22B H 1.0386 0.4392 0.3273 0.059 Uiso 1 1 calc R U . . .
H22C H 0.9487 0.3510 0.3014 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7995(7) 0.1326(4) 0.3668(3) 0.0476(11) Uani 1 1 d . . . . .
H23A H 0.7892 0.1091 0.4081 0.057 Uiso 1 1 calc R U . . .
H23B H 0.9033 0.1368 0.3577 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7269(9) 0.0608(4) 0.3234(3) 0.0579(16) Uani 1 1 d . . . . .
H24A H 0.6247 0.0549 0.3333 0.069 Uiso 1 1 calc R U . . .
H24B H 0.7732 -0.0019 0.3271 0.069 Uiso 1 1 calc R U . . .
H24C H 0.7370 0.0840 0.2826 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6979(5) 0.5936(3) 0.45424(19) 0.0317(9) Uani 1 1 d . . . . .
H25A H 0.6123 0.6033 0.4796 0.038 Uiso 1 1 calc R U . . .
H25B H 0.7870 0.6176 0.4731 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6624(5) 0.4934(3) 0.32710(19) 0.0325(9) Uani 1 1 d . . . . .
H26A H 0.5659 0.4728 0.3137 0.039 Uiso 1 1 calc R U . . .
H26B H 0.7379 0.4795 0.2974 0.039 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 C25 2.038(4) . ?
Rh1 C26 2.056(5) . ?
Rh1 C2 2.218(4) . ?
Rh1 C3 2.224(5) . ?
Rh1 C4 2.246(4) . ?
Rh1 C5 2.283(4) . ?
Rh1 C1 2.290(4) . ?
Rh1 S1 2.2992(12) . ?
Rh1 Rh2 2.6260(4) . ?
Rh2 C26 2.050(4) . ?
Rh2 C25 2.056(4) . ?
Rh2 C13 2.215(4) . ?
Rh2 C14 2.217(4) . ?
Rh2 C15 2.239(4) . ?
Rh2 C16 2.268(4) . ?
Rh2 C17 2.271(4) . ?
Rh2 S2 2.2820(11) . ?
S1 O6 1.35(2) . ?
S1 O2 1.428(5) . ?
S1 O1 1.448(5) . ?
S1 S2 2.384(2) . ?
S2 O4 1.449(5) . ?
S2 O3 1.459(4) . ?
S2 O6 1.67(2) . ?
O2 O6 1.48(2) . ?
C1 C2 1.434(6) . ?
C1 C5 1.435(6) . ?
C1 C6B 1.495(6) . ?
C1 C6A 1.495(6) . ?
C2 C3 1.439(7) . ?
C2 C7 1.494(7) . ?
C3 C4 1.431(8) . ?
C3 C8 1.486(7) . ?
C4 C5 1.435(7) . ?
C4 C9 1.495(7) . ?
C5 C10 1.486(7) . ?
C6A C11A 1.540(12) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C11A C12A 1.518(18) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C6B C11B 1.511(18) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C11B C12B 1.49(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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 . ?
C13 C17 1.431(6) . ?
C13 C14 1.438(7) . ?
C13 C18 1.502(6) . ?
C14 C15 1.429(7) . ?
C14 C19 1.495(7) . ?
C15 C16 1.445(6) . ?
C15 C20 1.498(7) . ?
C16 C17 1.428(7) . ?
C16 C21 1.485(6) . ?
C17 C22 1.484(7) . ?
C18 C23 1.518(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.525(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 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
C25 Rh1 C26 100.15(17) . . ?
C25 Rh1 C2 98.36(18) . . ?
C26 Rh1 C2 158.25(18) . . ?
C25 Rh1 C3 132.51(19) . . ?
C26 Rh1 C3 126.96(18) . . ?
C2 Rh1 C3 37.80(18) . . ?
C25 Rh1 C4 156.22(19) . . ?
C26 Rh1 C4 96.43(18) . . ?
C2 Rh1 C4 62.63(18) . . ?
C3 Rh1 C4 37.3(2) . . ?
C25 Rh1 C5 122.93(18) . . ?
C26 Rh1 C5 98.11(18) . . ?
C2 Rh1 C5 61.93(17) . . ?
C3 Rh1 C5 61.88(18) . . ?
C4 Rh1 C5 36.92(18) . . ?
C25 Rh1 C1 94.55(18) . . ?
C26 Rh1 C1 129.43(18) . . ?
C2 Rh1 C1 37.07(16) . . ?
C3 Rh1 C1 62.02(17) . . ?
C4 Rh1 C1 61.69(17) . . ?
C5 Rh1 C1 36.59(16) . . ?
C25 Rh1 S1 83.60(14) . . ?
C26 Rh1 S1 85.08(15) . . ?
C2 Rh1 S1 108.32(13) . . ?
C3 Rh1 S1 93.74(13) . . ?
C4 Rh1 S1 114.88(14) . . ?
C5 Rh1 S1 151.74(12) . . ?
C1 Rh1 S1 144.89(12) . . ?
C25 Rh1 Rh2 50.40(12) . . ?
C26 Rh1 Rh2 50.13(12) . . ?
C2 Rh1 Rh2 144.80(12) . . ?
C3 Rh1 Rh2 177.08(15) . . ?
C4 Rh1 Rh2 140.31(14) . . ?
C5 Rh1 Rh2 117.31(12) . . ?
C1 Rh1 Rh2 119.23(11) . . ?
S1 Rh1 Rh2 86.29(4) . . ?
C26 Rh2 C25 99.76(17) . . ?
C26 Rh2 C13 101.29(18) . . ?
C25 Rh2 C13 156.07(17) . . ?
C26 Rh2 C14 136.13(18) . . ?
C25 Rh2 C14 123.85(17) . . ?
C13 Rh2 C14 37.87(17) . . ?
C26 Rh2 C15 157.42(18) . . ?
C25 Rh2 C15 93.46(17) . . ?
C13 Rh2 C15 63.03(17) . . ?
C14 Rh2 C15 37.40(17) . . ?
C26 Rh2 C16 122.06(19) . . ?
C25 Rh2 C16 96.65(18) . . ?
C13 Rh2 C16 62.32(16) . . ?
C14 Rh2 C16 62.17(16) . . ?
C15 Rh2 C16 37.39(17) . . ?
C26 Rh2 C17 95.54(18) . . ?
C25 Rh2 C17 129.22(19) . . ?
C13 Rh2 C17 37.17(17) . . ?
C14 Rh2 C17 62.03(17) . . ?
C15 Rh2 C17 62.03(17) . . ?
C16 Rh2 C17 36.68(17) . . ?
C26 Rh2 S2 85.14(15) . . ?
C25 Rh2 S2 85.29(14) . . ?
C13 Rh2 S2 107.69(12) . . ?
C14 Rh2 S2 93.24(12) . . ?
C15 Rh2 S2 114.32(13) . . ?
C16 Rh2 S2 151.63(13) . . ?
C17 Rh2 S2 144.39(14) . . ?
C26 Rh2 Rh1 50.35(13) . . ?
C25 Rh2 Rh1 49.79(11) . . ?
C13 Rh2 Rh1 147.42(12) . . ?
C14 Rh2 Rh1 173.51(13) . . ?
C15 Rh2 Rh1 136.85(13) . . ?
C16 Rh2 Rh1 115.18(12) . . ?
C17 Rh2 Rh1 119.91(12) . . ?
S2 Rh2 Rh1 87.66(4) . . ?
O6 S1 O2 64.4(10) . . ?
O6 S1 O1 120.0(10) . . ?
O2 S1 O1 115.1(3) . . ?
O6 S1 Rh1 117.9(10) . . ?
O2 S1 Rh1 116.4(2) . . ?
O1 S1 Rh1 114.1(2) . . ?
O6 S1 S2 42.7(10) . . ?
O2 S1 S2 106.5(3) . . ?
O1 S1 S2 108.6(2) . . ?
Rh1 S1 S2 93.35(5) . . ?
O4 S2 O3 115.1(3) . . ?
O4 S2 O6 77.9(9) . . ?
O3 S2 O6 116.7(9) . . ?
O4 S2 Rh2 115.1(2) . . ?
O3 S2 Rh2 114.14(18) . . ?
O6 S2 Rh2 113.1(7) . . ?
O4 S2 S1 110.7(2) . . ?
O3 S2 S1 106.4(2) . . ?
O6 S2 S1 33.4(8) . . ?
Rh2 S2 S1 92.68(5) . . ?
S1 O2 O6 55.3(9) . . ?
S1 O6 O2 60.3(9) . . ?
S1 O6 S2 103.9(14) . . ?
O2 O6 S2 161.3(14) . . ?
C2 C1 C5 107.7(4) . . ?
C2 C1 C6B 126.3(4) . . ?
C5 C1 C6B 125.6(4) . . ?
C2 C1 C6A 126.3(4) . . ?
C5 C1 C6A 125.6(4) . . ?
C2 C1 Rh1 68.8(2) . . ?
C5 C1 Rh1 71.5(2) . . ?
C6B C1 Rh1 131.3(3) . . ?
C6A C1 Rh1 131.3(3) . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 C7 126.1(5) . . ?
C3 C2 C7 125.7(5) . . ?
C1 C2 Rh1 74.2(2) . . ?
C3 C2 Rh1 71.3(3) . . ?
C7 C2 Rh1 123.5(3) . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 C8 126.3(6) . . ?
C2 C3 C8 125.6(6) . . ?
C4 C3 Rh1 72.2(3) . . ?
C2 C3 Rh1 70.9(3) . . ?
C8 C3 Rh1 125.9(4) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 C9 125.6(5) . . ?
C5 C4 C9 126.2(6) . . ?
C3 C4 Rh1 70.5(3) . . ?
C5 C4 Rh1 72.9(2) . . ?
C9 C4 Rh1 126.7(4) . . ?
C4 C5 C1 108.3(4) . . ?
C4 C5 C10 125.8(4) . . ?
C1 C5 C10 125.8(4) . . ?
C4 C5 Rh1 70.1(3) . . ?
C1 C5 Rh1 71.9(2) . . ?
C10 C5 Rh1 127.2(3) . . ?
C1 C6A C11A 110.6(6) . . ?
C1 C6A H6A1 109.5 . . ?
C11A C6A H6A1 109.5 . . ?
C1 C6A H6A2 109.5 . . ?
C11A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C12A C11A C6A 114.6(12) . . ?
C12A C11A H11A 108.6 . . ?
C6A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
C6A C11A H11B 108.6 . . ?
H11A C11A H11B 107.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1 C6B C11B 114.2(7) . . ?
C1 C6B H6B1 108.7 . . ?
C11B C6B H6B1 108.7 . . ?
C1 C6B H6B2 108.7 . . ?
C11B C6B H6B2 108.7 . . ?
H6B1 C6B H6B2 107.6 . . ?
C12B C11B C6B 116(2) . . ?
C12B C11B H11C 108.4 . . ?
C6B C11B H11C 108.4 . . ?
C12B C11B H11D 108.4 . . ?
C6B C11B H11D 108.4 . . ?
H11C C11B H11D 107.4 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
C17 C13 C14 107.5(4) . . ?
C17 C13 C18 127.0(5) . . ?
C14 C13 C18 125.4(4) . . ?
C17 C13 Rh2 73.6(3) . . ?
C14 C13 Rh2 71.1(3) . . ?
C18 C13 Rh2 124.1(3) . . ?
C15 C14 C13 108.6(4) . . ?
C15 C14 C19 124.4(5) . . ?
C13 C14 C19 126.8(5) . . ?
C15 C14 Rh2 72.2(3) . . ?
C13 C14 Rh2 71.0(2) . . ?
C19 C14 Rh2 126.5(3) . . ?
C14 C15 C16 107.4(4) . . ?
C14 C15 C20 126.0(5) . . ?
C16 C15 C20 126.3(5) . . ?
C14 C15 Rh2 70.4(2) . . ?
C16 C15 Rh2 72.4(2) . . ?
C20 C15 Rh2 127.5(4) . . ?
C17 C16 C15 108.0(4) . . ?
C17 C16 C21 126.9(5) . . ?
C15 C16 C21 124.9(5) . . ?
C17 C16 Rh2 71.8(2) . . ?
C15 C16 Rh2 70.2(2) . . ?
C21 C16 Rh2 127.2(3) . . ?
C16 C17 C13 108.5(4) . . ?
C16 C17 C22 124.6(5) . . ?
C13 C17 C22 126.7(5) . . ?
C16 C17 Rh2 71.5(2) . . ?
C13 C17 Rh2 69.3(2) . . ?
C22 C17 Rh2 128.8(4) . . ?
C13 C18 C23 113.8(4) . . ?
C13 C18 H18A 108.8 . . ?
C23 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C23 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C24 111.3(5) . . ?
C18 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 Rh2 79.80(15) . . ?
Rh1 C25 H25A 115.3 . . ?
Rh2 C25 H25A 115.3 . . ?
Rh1 C25 H25B 115.3 . . ?
Rh2 C25 H25B 115.3 . . ?
H25A C25 H25B 112.3 . . ?
Rh2 C26 Rh1 79.52(15) . . ?
Rh2 C26 H26A 115.3 . . ?
Rh1 C26 H26A 115.3 . . ?
Rh2 C26 H26B 115.3 . . ?
Rh1 C26 H26B 115.3 . . ?
H26A C26 H26B 112.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 O2 O6 -112.8(11) . . . . ?
Rh1 S1 O2 O6 110.0(11) . . . . ?
S2 S1 O2 O6 7.6(11) . . . . ?
O1 S1 O6 O2 105.4(7) . . . . ?
Rh1 S1 O6 O2 -107.7(6) . . . . ?
S2 S1 O6 O2 -169.3(16) . . . . ?
O2 S1 O6 S2 169.3(16) . . . . ?
O1 S1 O6 S2 -85.3(12) . . . . ?
Rh1 S1 O6 S2 61.6(15) . . . . ?
S1 O2 O6 S2 -34(5) . . . . ?
O4 S2 O6 S1 -168.7(14) . . . . ?
O3 S2 O6 S1 79.1(13) . . . . ?
Rh2 S2 O6 S1 -56.3(16) . . . . ?
O4 S2 O6 O2 -138(6) . . . . ?
O3 S2 O6 O2 109(6) . . . . ?
Rh2 S2 O6 O2 -26(6) . . . . ?
S1 S2 O6 O2 30(5) . . . . ?
C5 C1 C2 C3 -2.5(5) . . . . ?
C6B C1 C2 C3 170.0(4) . . . . ?
C6A C1 C2 C3 170.0(4) . . . . ?
Rh1 C1 C2 C3 -63.7(3) . . . . ?
C5 C1 C2 C7 -178.6(4) . . . . ?
C6B C1 C2 C7 -6.1(8) . . . . ?
C6A C1 C2 C7 -6.1(8) . . . . ?
Rh1 C1 C2 C7 120.2(5) . . . . ?
C5 C1 C2 Rh1 61.2(3) . . . . ?
C6B C1 C2 Rh1 -126.3(4) . . . . ?
C6A C1 C2 Rh1 -126.3(4) . . . . ?
C1 C2 C3 C4 2.5(5) . . . . ?
C7 C2 C3 C4 178.6(5) . . . . ?
Rh1 C2 C3 C4 -63.1(3) . . . . ?
C1 C2 C3 C8 -173.4(5) . . . . ?
C7 C2 C3 C8 2.7(8) . . . . ?
Rh1 C2 C3 C8 121.0(6) . . . . ?
C1 C2 C3 Rh1 65.6(3) . . . . ?
C7 C2 C3 Rh1 -118.3(5) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C8 C3 C4 C5 174.4(6) . . . . ?
Rh1 C3 C4 C5 -63.8(3) . . . . ?
C2 C3 C4 C9 -176.0(5) . . . . ?
C8 C3 C4 C9 -0.1(9) . . . . ?
Rh1 C3 C4 C9 121.7(5) . . . . ?
C2 C3 C4 Rh1 62.2(3) . . . . ?
C8 C3 C4 Rh1 -121.9(6) . . . . ?
C3 C4 C5 C1 0.0(5) . . . . ?
C9 C4 C5 C1 174.4(5) . . . . ?
Rh1 C4 C5 C1 -62.2(3) . . . . ?
C3 C4 C5 C10 -175.7(5) . . . . ?
C9 C4 C5 C10 -1.2(8) . . . . ?
Rh1 C4 C5 C10 122.1(5) . . . . ?
C3 C4 C5 Rh1 62.2(3) . . . . ?
C9 C4 C5 Rh1 -123.3(5) . . . . ?
C2 C1 C5 C4 1.6(5) . . . . ?
C6B C1 C5 C4 -171.0(4) . . . . ?
C6A C1 C5 C4 -171.0(4) . . . . ?
Rh1 C1 C5 C4 61.1(3) . . . . ?
C2 C1 C5 C10 177.2(4) . . . . ?
C6B C1 C5 C10 4.7(7) . . . . ?
C6A C1 C5 C10 4.7(7) . . . . ?
Rh1 C1 C5 C10 -123.3(5) . . . . ?
C2 C1 C5 Rh1 -59.5(3) . . . . ?
C6B C1 C5 Rh1 128.0(4) . . . . ?
C6A C1 C5 Rh1 128.0(4) . . . . ?
C2 C1 C6A C11A -72.9(9) . . . . ?
C5 C1 C6A C11A 98.3(9) . . . . ?
Rh1 C1 C6A C11A -165.6(8) . . . . ?
C1 C6A C11A C12A -53.4(16) . . . . ?
C2 C1 C6B C11B -101.9(13) . . . . ?
C5 C1 C6B C11B 69.3(13) . . . . ?
Rh1 C1 C6B C11B 165.4(12) . . . . ?
C1 C6B C11B C12B 53(3) . . . . ?
C17 C13 C14 C15 2.4(5) . . . . ?
C18 C13 C14 C15 178.3(4) . . . . ?
Rh2 C13 C14 C15 -62.7(3) . . . . ?
C17 C13 C14 C19 -173.1(5) . . . . ?
C18 C13 C14 C19 2.9(7) . . . . ?
Rh2 C13 C14 C19 121.8(5) . . . . ?
C17 C13 C14 Rh2 65.1(3) . . . . ?
C18 C13 C14 Rh2 -119.0(4) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C19 C14 C15 C16 174.2(4) . . . . ?
Rh2 C14 C15 C16 -63.4(3) . . . . ?
C13 C14 C15 C20 -175.3(5) . . . . ?
C19 C14 C15 C20 0.3(8) . . . . ?
Rh2 C14 C15 C20 122.7(5) . . . . ?
C13 C14 C15 Rh2 62.0(3) . . . . ?
C19 C14 C15 Rh2 -122.5(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C20 C15 C16 C17 173.8(5) . . . . ?
Rh2 C15 C16 C17 -62.2(3) . . . . ?
C14 C15 C16 C21 -175.7(4) . . . . ?
C20 C15 C16 C21 -1.8(8) . . . . ?
Rh2 C15 C16 C21 122.2(5) . . . . ?
C14 C15 C16 Rh2 62.1(3) . . . . ?
C20 C15 C16 Rh2 -124.0(5) . . . . ?
C15 C16 C17 C13 1.6(5) . . . . ?
C21 C16 C17 C13 177.0(4) . . . . ?
Rh2 C16 C17 C13 -59.7(3) . . . . ?
C15 C16 C17 C22 -173.9(5) . . . . ?
C21 C16 C17 C22 1.6(8) . . . . ?
Rh2 C16 C17 C22 124.9(5) . . . . ?
C15 C16 C17 Rh2 61.2(3) . . . . ?
C21 C16 C17 Rh2 -123.3(5) . . . . ?
C14 C13 C17 C16 -2.4(5) . . . . ?
C18 C13 C17 C16 -178.3(4) . . . . ?
Rh2 C13 C17 C16 61.1(3) . . . . ?
C14 C13 C17 C22 172.9(5) . . . . ?
C18 C13 C17 C22 -2.9(8) . . . . ?
Rh2 C13 C17 C22 -123.6(5) . . . . ?
C14 C13 C17 Rh2 -63.5(3) . . . . ?
C18 C13 C17 Rh2 120.6(5) . . . . ?
C17 C13 C18 C23 90.6(6) . . . . ?
C14 C13 C18 C23 -84.5(6) . . . . ?
Rh2 C13 C18 C23 -174.7(4) . . . . ?
C13 C18 C23 C24 179.6(5) . . . . ?

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

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


