# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_AS02
_database_code_depnum_ccdc_archive 'CCDC 1814356'






_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-07-22 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 Rh2 S2, 0.5 (C6 H14)'
_chemical_formula_sum            'C31 H53 Rh2 S2'
_chemical_formula_weight         695.67

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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8550(4)
_cell_length_b                   28.6007(12)
_cell_length_c                   10.8441(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.2390(10)
_cell_angle_gamma                90
_cell_volume                     2937.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7304
_cell_measurement_theta_min      2.150
_cell_measurement_theta_max      28.311

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.284
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   SADABS
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            7462
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7304
_reflns_number_gt                6306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+32.0387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7304
_refine_ls_number_parameters     317
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1682(7) 0.1955(2) 0.6675(7) 0.0139(14) Uani 1 1 d . U . . .
H1 H 0.0852 0.2044 0.5748 0.017 Uiso 1 1 calc R U . . .
C2 C 0.2909(7) 0.2210(2) 0.7003(7) 0.0156(14) Uani 1 1 d . . . . .
H2 H 0.2800 0.2447 0.6280 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3990(8) 0.2335(3) 0.8521(8) 0.0203(16) Uani 1 1 d . . . . .
H3A H 0.3509 0.2355 0.9095 0.024 Uiso 1 1 calc R U . . .
H3B H 0.4394 0.2647 0.8533 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5192(7) 0.1975(2) 0.9190(7) 0.0130(13) Uani 1 1 d . . . . .
H4A H 0.5948 0.2063 0.8973 0.016 Uiso 1 1 calc R U . . .
H4B H 0.5597 0.1981 1.0229 0.016 Uiso 1 1 calc R U . . .
C5 C 0.4695(7) 0.1481(2) 0.8656(7) 0.0124(13) Uani 1 1 d . . . . .
H5 H 0.5481 0.1257 0.8871 0.015 Uiso 1 1 calc R U . . .
C6 C 0.3489(7) 0.1271(3) 0.8540(7) 0.0127(14) Uani 1 1 d . . . . .
H6 H 0.3563 0.0924 0.8677 0.015 Uiso 1 1 calc R U . . .
C7 C 0.2503(8) 0.1508(3) 0.8974(8) 0.0198(15) Uani 1 1 d . U . . .
H7A H 0.3051 0.1732 0.9748 0.024 Uiso 1 1 calc R U . . .
H7B H 0.2102 0.1270 0.9338 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1283(7) 0.1772(3) 0.7730(7) 0.0189(16) Uani 1 1 d . . . . .
H8A H 0.0467 0.1558 0.7244 0.023 Uiso 1 1 calc R U . . .
H8B H 0.0984 0.2037 0.8111 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6921(7) 0.1450(3) 0.6544(7) 0.0141(13) Uani 1 1 d . . . . .
H11 H 0.7128 0.1226 0.7328 0.017 Uiso 1 1 calc R U . . .
C12 C 0.6781(7) 0.1246(2) 0.5325(7) 0.0100(13) Uani 1 1 d . . . . .
H12 H 0.6886 0.0898 0.5392 0.012 Uiso 1 1 calc R U . . .
C13 C 0.7241(8) 0.1468(3) 0.4324(8) 0.0194(15) Uani 1 1 d . . . . .
H13A H 0.8030 0.1687 0.4867 0.023 Uiso 1 1 calc R U . . .
H13B H 0.7592 0.1219 0.3939 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6044(7) 0.1731(3) 0.3100(7) 0.0176(15) Uani 1 1 d . . . . .
H14A H 0.5554 0.1516 0.2286 0.021 Uiso 1 1 calc R U . . .
H14B H 0.6446 0.1991 0.2806 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4969(7) 0.1929(3) 0.3496(7) 0.0166(15) Uani 1 1 d . . . . .
H15 H 0.4051 0.2023 0.2665 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5305(7) 0.2177(2) 0.4723(8) 0.0164(14) Uani 1 1 d . . . . .
H16 H 0.4588 0.2418 0.4608 0.020 Uiso 1 1 calc R U . . .
C17 C 0.6808(8) 0.2301(3) 0.5822(8) 0.0190(15) Uani 1 1 d . . . . .
H17A H 0.6815 0.2614 0.6217 0.023 Uiso 1 1 calc R U . . .
H17B H 0.7402 0.2317 0.5363 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7436(7) 0.1943(3) 0.7025(7) 0.0162(14) Uani 1 1 d . . . . .
H18A H 0.8478 0.1950 0.7461 0.019 Uiso 1 1 calc R U . . .
H18B H 0.7190 0.2035 0.7759 0.019 Uiso 1 1 calc R U . . .
C21 C 0.5053(7) 0.0433(2) 0.7154(7) 0.0134(14) Uani 1 1 d . . . . .
H21 H 0.5462 0.0598 0.8083 0.016 Uiso 1 1 calc R U . . .
C22 C 0.6260(8) 0.0235(3) 0.6980(7) 0.0174(14) Uani 1 1 d . . . . .
H22A H 0.6907 0.0491 0.7056 0.021 Uiso 1 1 calc R U . . .
H22B H 0.5878 0.0092 0.6031 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7073(9) -0.0132(3) 0.8103(9) 0.0277(18) Uani 1 1 d . . . . .
H23A H 0.7816 -0.0268 0.7934 0.033 Uiso 1 1 calc R U . . .
H23B H 0.7542 0.0019 0.9044 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6117(10) -0.0521(3) 0.8100(8) 0.0285(18) Uani 1 1 d . . . . .
H24A H 0.5735 -0.0696 0.7199 0.034 Uiso 1 1 calc R U . . .
H24B H 0.6679 -0.0741 0.8879 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4914(11) -0.0335(3) 0.8271(9) 0.031(2) Uani 1 1 d . . . . .
H25A H 0.5289 -0.0196 0.9224 0.037 Uiso 1 1 calc R U . . .
H25B H 0.4279 -0.0596 0.8189 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4071(9) 0.0038(3) 0.7147(9) 0.0234(16) Uani 1 1 d . . . . .
H26A H 0.3340 0.0173 0.7336 0.028 Uiso 1 1 calc R U . . .
H26B H 0.3589 -0.0111 0.6202 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1156(6) 0.1299(2) 0.2877(6) 0.0105(11) Uani 1 1 d . . . . .
H31 H 0.1575 0.0980 0.3170 0.013 Uiso 1 1 calc R U . . .
C32 C 0.0955(8) 0.1403(3) 0.1428(8) 0.0223(17) Uani 1 1 d . . . . .
H32A H 0.1867 0.1364 0.1440 0.027 Uiso 1 1 calc R U . . .
H32B H 0.0653 0.1732 0.1181 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0164(8) 0.1077(3) 0.0284(8) 0.0222(16) Uani 1 1 d . . . . .
H33A H -0.0312 0.1168 -0.0659 0.027 Uiso 1 1 calc R U . . .
H33B H 0.0183 0.0750 0.0467 0.027 Uiso 1 1 calc R U . . .
C34 C -0.1534(7) 0.1107(3) 0.0298(7) 0.0191(14) Uani 1 1 d . . . . .
H34A H -0.2216 0.0883 -0.0395 0.023 Uiso 1 1 calc R U . . .
H34B H -0.1930 0.1425 0.0015 0.023 Uiso 1 1 calc R U . . .
C35 C -0.1329(10) 0.0998(4) 0.1749(9) 0.039(2) Uani 1 1 d . . . . .
H35A H -0.1028 0.0669 0.1987 0.047 Uiso 1 1 calc R U . . .
H35B H -0.2241 0.1036 0.1739 0.047 Uiso 1 1 calc R U . . .
C36 C -0.0245(9) 0.1312(4) 0.2869(9) 0.032(2) Uani 1 1 d . . . . .
H36A H -0.0098 0.1214 0.3806 0.038 Uiso 1 1 calc R U . . .
H36B H -0.0605 0.1637 0.2701 0.038 Uiso 1 1 calc R U . . .
C101 C 0.0131(15) 0.0460(6) 0.703(2) 0.109(8) Uani 1 1 d . . . . .
H10A H -0.0192 0.0786 0.6875 0.163 Uiso 1 1 calc R U . . .
H10B H -0.0387 0.0282 0.7397 0.163 Uiso 1 1 calc R U . . .
H10C H 0.1144 0.0450 0.7704 0.163 Uiso 1 1 calc R U . . .
C102 C -0.007(6) 0.0301(19) 0.598(4) 0.43(5) Uani 1 1 d . . . . .
H10D H 0.0410 0.0528 0.5663 0.516 Uiso 1 1 calc R U . . .
H10E H -0.1089 0.0363 0.5362 0.516 Uiso 1 1 calc R U . . .
C103 C 0.008(3) -0.0052(9) 0.550(5) 0.18(2) Uani 1 1 d . . . . .
H10F H 0.1036 -0.0182 0.6091 0.220 Uiso 1 1 calc R U . . .
H10G H -0.0631 -0.0287 0.5408 0.220 Uiso 1 1 calc R U . . .
S1 S 0.39161(18) 0.08484(4) 0.57482(17) 0.0095(2) Uani 1 1 d . . . . .
S2 S 0.23891(15) 0.17305(5) 0.41315(15) 0.0087(3) Uani 1 1 d . . . . .
Rh1 Rh 0.47460(5) 0.14818(2) 0.49491(5) 0.00811(11) Uani 1 1 d . . . . .
Rh2 Rh 0.31274(5) 0.14998(2) 0.64792(5) 0.00794(11) Uani 1 1 d . . . . .


_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
C1 C2 1.403(10) . ?
C1 C8 1.502(10) . ?
C1 Rh2 2.128(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.526(10) . ?
C2 Rh2 2.153(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.538(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.389(10) . ?
C5 Rh2 2.132(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.525(9) . ?
C6 Rh2 2.172(7) . ?
C6 H6 1.0000 . ?
C7 C8 1.548(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C12 1.384(9) . ?
C11 C18 1.512(10) . ?
C11 Rh1 2.141(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.536(9) . ?
C12 Rh1 2.149(6) . ?
C12 H12 1.0000 . ?
C13 C14 1.527(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.535(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.390(10) . ?
C15 Rh1 2.132(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.519(10) . ?
C16 Rh1 2.129(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.532(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C22 1.522(10) . ?
C21 C26 1.551(10) . ?
C21 S1 1.849(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.521(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.503(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.539(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.506(10) . ?
C31 C36 1.517(10) . ?
C31 S2 1.840(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.553(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.497(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C101 C102 1.14(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.18(5) . ?
C102 C103 1.75(6) 3_556 ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C103 1.06(8) 3_556 ?
C103 C102 1.75(6) 3_556 ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
S1 Rh2 2.3443(16) . ?
S1 Rh1 2.3679(16) . ?
S2 Rh2 2.3592(16) . ?
S2 Rh1 2.3710(16) . ?
Rh1 Rh2 2.9480(6) . ?

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
C2 C1 C8 125.4(6) . . ?
C2 C1 Rh2 71.8(4) . . ?
C8 C1 Rh2 111.3(5) . . ?
C2 C1 H1 113.6 . . ?
C8 C1 H1 113.6 . . ?
Rh2 C1 H1 113.6 . . ?
C1 C2 C3 122.0(7) . . ?
C1 C2 Rh2 69.9(4) . . ?
C3 C2 Rh2 112.4(4) . . ?
C1 C2 H2 114.8 . . ?
C3 C2 H2 114.8 . . ?
Rh2 C2 H2 114.8 . . ?
C2 C3 C4 112.3(6) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 112.4(6) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 125.5(6) . . ?
C6 C5 Rh2 72.7(4) . . ?
C4 C5 Rh2 109.9(4) . . ?
C6 C5 H5 113.7 . . ?
C4 C5 H5 113.7 . . ?
Rh2 C5 H5 113.7 . . ?
C5 C6 C7 123.5(7) . . ?
C5 C6 Rh2 69.6(4) . . ?
C7 C6 Rh2 112.4(5) . . ?
C5 C6 H6 114.4 . . ?
C7 C6 H6 114.4 . . ?
Rh2 C6 H6 114.4 . . ?
C6 C7 C8 112.3(6) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C1 C8 C7 113.1(6) . . ?
C1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C12 C11 C18 125.0(6) . . ?
C12 C11 Rh1 71.5(4) . . ?
C18 C11 Rh1 108.4(4) . . ?
C12 C11 H11 114.5 . . ?
C18 C11 H11 114.5 . . ?
Rh1 C11 H11 114.5 . . ?
C11 C12 C13 125.4(6) . . ?
C11 C12 Rh1 70.9(4) . . ?
C13 C12 Rh1 113.3(4) . . ?
C11 C12 H12 113.3 . . ?
C13 C12 H12 113.3 . . ?
Rh1 C12 H12 113.3 . . ?
C14 C13 C12 112.7(6) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 112.3(6) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 125.2(6) . . ?
C16 C15 Rh1 70.8(4) . . ?
C14 C15 Rh1 111.2(5) . . ?
C16 C15 H15 113.9 . . ?
C14 C15 H15 113.9 . . ?
Rh1 C15 H15 113.9 . . ?
C15 C16 C17 123.4(6) . . ?
C15 C16 Rh1 71.1(4) . . ?
C17 C16 Rh1 112.6(5) . . ?
C15 C16 H16 114.1 . . ?
C17 C16 H16 114.1 . . ?
Rh1 C16 H16 114.1 . . ?
C16 C17 C18 111.9(6) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C11 C18 C17 113.2(6) . . ?
C11 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C11 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C22 C21 C26 111.0(6) . . ?
C22 C21 S1 113.9(5) . . ?
C26 C21 S1 106.5(5) . . ?
C22 C21 H21 108.4 . . ?
C26 C21 H21 108.4 . . ?
S1 C21 H21 108.4 . . ?
C21 C22 C23 110.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 112.0(7) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 112.0(7) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 111.3(7) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 111.1(7) . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C32 C31 C36 110.8(5) . . ?
C32 C31 S2 108.8(5) . . ?
C36 C31 S2 110.7(5) . . ?
C32 C31 H31 108.8 . . ?
C36 C31 H31 108.8 . . ?
S2 C31 H31 108.8 . . ?
C31 C32 C33 111.9(6) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 110.5(6) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 111.0(6) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 112.1(7) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 112.1(7) . . ?
C35 C36 H36A 109.2 . . ?
C31 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C31 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 C102 C103 141(5) . . ?
C101 C102 C103 171(5) . 3_556 ?
C103 C102 C103 36(2) . 3_556 ?
C101 C102 H10D 101.8 . . ?
C103 C102 H10D 101.8 . . ?
C103 C102 H10D 73.8 3_556 . ?
C101 C102 H10E 101.8 . . ?
C103 C102 H10E 101.8 . . ?
C103 C102 H10E 87.3 3_556 . ?
H10D C102 H10E 104.7 . . ?
C103 C103 C102 103(4) 3_556 . ?
C103 C103 C102 41(4) 3_556 3_556 ?
C102 C103 C102 144(2) . 3_556 ?
C103 C103 H10F 111.2 3_556 . ?
C102 C103 H10F 111.2 . . ?
C102 C103 H10F 88.5 3_556 . ?
C103 C103 H10G 111.2 3_556 . ?
C102 C103 H10G 111.2 . . ?
C102 C103 H10G 88.5 3_556 . ?
H10F C103 H10G 109.1 . . ?
C21 S1 Rh2 116.0(2) . . ?
C21 S1 Rh1 125.0(2) . . ?
Rh2 S1 Rh1 77.45(4) . . ?
C31 S2 Rh2 110.6(2) . . ?
C31 S2 Rh1 109.7(2) . . ?
Rh2 S2 Rh1 77.10(4) . . ?
C16 Rh1 C15 38.1(3) . . ?
C16 Rh1 C11 82.4(3) . . ?
C15 Rh1 C11 98.3(3) . . ?
C16 Rh1 C12 89.5(3) . . ?
C15 Rh1 C12 81.4(3) . . ?
C11 Rh1 C12 37.6(2) . . ?
C16 Rh1 S1 159.7(2) . . ?
C15 Rh1 S1 158.4(2) . . ?
C11 Rh1 S1 98.0(2) . . ?
C12 Rh1 S1 103.29(18) . . ?
C16 Rh1 S2 89.59(19) . . ?
C15 Rh1 S2 92.01(19) . . ?
C11 Rh1 S2 151.32(19) . . ?
C12 Rh1 S2 170.49(17) . . ?
S1 Rh1 S2 80.36(6) . . ?
C16 Rh1 Rh2 109.30(19) . . ?
C15 Rh1 Rh2 136.0(2) . . ?
C11 Rh1 Rh2 105.74(19) . . ?
C12 Rh1 Rh2 137.60(16) . . ?
S1 Rh1 Rh2 50.92(4) . . ?
S2 Rh1 Rh2 51.27(4) . . ?
C1 Rh2 C5 97.7(3) . . ?
C1 Rh2 C2 38.3(3) . . ?
C5 Rh2 C2 82.1(3) . . ?
C1 Rh2 C6 81.6(3) . . ?
C5 Rh2 C6 37.6(3) . . ?
C2 Rh2 C6 90.1(3) . . ?
C1 Rh2 S1 158.3(2) . . ?
C5 Rh2 S1 97.41(18) . . ?
C2 Rh2 S1 160.8(2) . . ?
C6 Rh2 S1 101.28(19) . . ?
C1 Rh2 S2 93.32(19) . . ?
C5 Rh2 S2 150.28(19) . . ?
C2 Rh2 S2 89.87(19) . . ?
C6 Rh2 S2 171.81(18) . . ?
S1 Rh2 S2 81.09(6) . . ?
C1 Rh2 Rh1 137.6(2) . . ?
C5 Rh2 Rh1 104.49(18) . . ?
C2 Rh2 Rh1 109.7(2) . . ?
C6 Rh2 Rh1 135.68(18) . . ?
S1 Rh2 Rh1 51.63(4) . . ?
S2 Rh2 Rh1 51.63(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
C8 C1 C2 C3 -0.8(10) . . . . ?
Rh2 C1 C2 C3 -104.5(6) . . . . ?
C8 C1 C2 Rh2 103.6(7) . . . . ?
C1 C2 C3 C4 93.8(8) . . . . ?
Rh2 C2 C3 C4 14.2(8) . . . . ?
C2 C3 C4 C5 -33.2(9) . . . . ?
C3 C4 C5 C6 -46.5(9) . . . . ?
C3 C4 C5 Rh2 36.0(7) . . . . ?
C4 C5 C6 C7 -1.5(11) . . . . ?
Rh2 C5 C6 C7 -104.1(6) . . . . ?
C4 C5 C6 Rh2 102.5(6) . . . . ?
C5 C6 C7 C8 91.9(8) . . . . ?
Rh2 C6 C7 C8 12.2(8) . . . . ?
C2 C1 C8 C7 -48.5(9) . . . . ?
Rh2 C1 C8 C7 33.8(8) . . . . ?
C6 C7 C8 C1 -30.2(9) . . . . ?
C18 C11 C12 C13 5.6(10) . . . . ?
Rh1 C11 C12 C13 105.5(6) . . . . ?
C18 C11 C12 Rh1 -99.9(6) . . . . ?
C11 C12 C13 C14 -93.7(8) . . . . ?
Rh1 C12 C13 C14 -11.3(8) . . . . ?
C12 C13 C14 C15 29.2(8) . . . . ?
C13 C14 C15 C16 47.4(9) . . . . ?
C13 C14 C15 Rh1 -33.5(7) . . . . ?
C14 C15 C16 C17 2.2(10) . . . . ?
Rh1 C15 C16 C17 105.2(6) . . . . ?
C14 C15 C16 Rh1 -102.9(6) . . . . ?
C15 C16 C17 C18 -95.0(8) . . . . ?
Rh1 C16 C17 C18 -13.4(8) . . . . ?
C12 C11 C18 C17 42.9(9) . . . . ?
Rh1 C11 C18 C17 -37.0(7) . . . . ?
C16 C17 C18 C11 33.7(9) . . . . ?
C26 C21 C22 C23 -55.2(8) . . . . ?
S1 C21 C22 C23 -175.4(5) . . . . ?
C21 C22 C23 C24 55.7(9) . . . . ?
C22 C23 C24 C25 -55.7(9) . . . . ?
C23 C24 C25 C26 54.7(10) . . . . ?
C24 C25 C26 C21 -54.3(9) . . . . ?
C22 C21 C26 C25 54.7(8) . . . . ?
S1 C21 C26 C25 179.2(5) . . . . ?
C36 C31 C32 C33 -53.7(8) . . . . ?
S2 C31 C32 C33 -175.6(5) . . . . ?
C31 C32 C33 C34 55.6(9) . . . . ?
C32 C33 C34 C35 -55.7(9) . . . . ?
C33 C34 C35 C36 56.2(11) . . . . ?
C34 C35 C36 C31 -54.8(11) . . . . ?
C32 C31 C36 C35 53.5(10) . . . . ?
S2 C31 C36 C35 174.2(7) . . . . ?
C101 C102 C103 C103 -166(9) . . . 3_556 ?
C101 C102 C103 C102 -166(9) . . . 3_556 ?
C103 C102 C103 C102 0.000(6) 3_556 . . 3_556 ?
C22 C21 S1 Rh2 -141.1(4) . . . . ?
C26 C21 S1 Rh2 96.2(4) . . . . ?
C22 C21 S1 Rh1 -48.4(6) . . . . ?
C26 C21 S1 Rh1 -171.1(4) . . . . ?
C32 C31 S2 Rh2 -168.1(4) . . . . ?
C36 C31 S2 Rh2 70.0(6) . . . . ?
C32 C31 S2 Rh1 -84.9(5) . . . . ?
C36 C31 S2 Rh1 153.2(5) . . . . ?

_refine_diff_density_max         1.740
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.176


# start Validation Reply Form
_vrf_PLAT214_AS02                
;
PROBLEM: Atom C102      (Anion/Solvent) ADP max/min Ratio        7.6 prolat
RESPONSE: The atom C102 is part of a disordered solvent molecule (half hexane) present in the unit cell
;
_vrf_PLAT410_AS02                
;
PROBLEM: Short Intra H...H Contact H10D     ..H10G      .       1.47 Ang.  

RESPONSE: The shor intra H...H contacts are present in the solvent molecule as a result of the hexane molecule being generated by a C2
;
_vrf_PLAT213_AS02                
;
PROBLEM: Atom C1              has ADP max/min Ratio .....        4.3 prolat

RESPONSE: Due to the twinning present in the crystal and disorder that could not be modeled, some atoms display a high ADP ratio
;
# end Validation Reply Form




_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-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_as08
_database_code_depnum_ccdc_archive 'CCDC 1814357'






_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-07-22 downloaded from the CCDC.
;
# publcif _publ_body_element loop end


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H74 Rh2 S2'
_chemical_formula_sum            'C40 H74 Rh2 S2'
_chemical_formula_weight         824.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.734(3)
_cell_length_b                   26.987(8)
_cell_length_c                   8.390(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1977.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2463
_cell_measurement_theta_min      2.150
_cell_measurement_theta_max      28.311

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.966
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            55203
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         26.842
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4314
_reflns_number_gt                3716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+6.2356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4314
_refine_ls_number_parameters     461
_refine_ls_number_restraints     1335
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74285(12) 0.2500 0.32994(6) 0.02776(14) Uani 1 2 d S TU P A .
C17 C 0.895(2) 0.2261(6) 0.0103(18) 0.045(3) Uani 0.5 1 d D U P A -1
H17A H 0.8322 0.2255 -0.0877 0.054 Uiso 0.5 1 calc R U P A -1
H17B H 0.9914 0.2079 -0.0128 0.054 Uiso 0.5 1 calc R U P A -1
C18 C 0.8101(18) 0.1991(8) 0.141(2) 0.040(3) Uani 0.5 1 d D U P A -1
H18 H 0.8655 0.1799 0.2165 0.048 Uiso 0.5 1 calc R U P A -1
C19 C 0.6527(18) 0.2020(8) 0.152(3) 0.039(3) Uani 0.5 1 d D U P A -1
H19 H 0.6063 0.1859 0.2407 0.047 Uiso 0.5 1 calc R U P A -1
C20 C 0.548(2) 0.2280(7) 0.040(2) 0.047(3) Uani 0.5 1 d D U P A -1
H20A H 0.4419 0.2249 0.0783 0.056 Uiso 0.5 1 calc R U P A -1
H20B H 0.5544 0.2117 -0.0659 0.056 Uiso 0.5 1 calc R U P A -1
C21 C 0.587(2) 0.2830(8) 0.020(2) 0.048(4) Uani 0.5 1 d D U P A -1
H21A H 0.6491 0.2872 -0.0779 0.057 Uiso 0.5 1 calc R U P A -1
H21B H 0.4908 0.3017 0.0054 0.057 Uiso 0.5 1 calc R U P A -1
C22 C 0.673(2) 0.3047(9) 0.157(3) 0.039(3) Uani 0.5 1 d D U P A -1
H22 H 0.6163 0.3205 0.2393 0.047 Uiso 0.5 1 calc R U P A -1
C23 C 0.8301(19) 0.3030(8) 0.170(2) 0.037(3) Uani 0.5 1 d D U P A -1
H23 H 0.8750 0.3174 0.2625 0.044 Uiso 0.5 1 calc R U P A -1
C24 C 0.9352(19) 0.2802(7) 0.050(2) 0.045(3) Uani 0.5 1 d D U P A -1
H24A H 1.0413 0.2816 0.0915 0.054 Uiso 0.5 1 calc R U P A -1
H24B H 0.9315 0.3001 -0.0489 0.054 Uiso 0.5 1 calc R U P A -1
Rh2 Rh 0.96972(15) 0.2500 0.56361(19) 0.02500(16) Uani 0.5825(17) 2 d S TU P A
1
C1 C 1.153(3) 0.2020(8) 0.628(3) 0.027(2) Uani 0.2913(9) 1 d D U P A -1
H1A H 1.0926 0.1773 0.6791 0.033 Uiso 0.2913(9) 1 calc R U P A -1
C2 C 1.140(2) 0.2034(7) 0.463(3) 0.027(2) Uani 0.2913(9) 1 d D U P A -1
H2A H 1.0604 0.1872 0.4061 0.032 Uiso 0.2913(9) 1 calc R U P A -1
C3 C 1.266(3) 0.2332(5) 0.3802(19) 0.028(2) Uani 0.2913(9) 1 d D U P A -1
H3A H 1.3649 0.2278 0.4349 0.033 Uiso 0.2913(9) 1 calc R U P A -1
H3B H 1.2766 0.2222 0.2682 0.033 Uiso 0.2913(9) 1 calc R U P A -1
C4 C 1.228(3) 0.2841(6) 0.3844(19) 0.028(2) Uani 0.2913(9) 1 d D U P A -1
H4A H 1.3268 0.3014 0.3982 0.034 Uiso 0.2913(9) 1 calc R U P A -1
H4B H 1.1936 0.2920 0.2748 0.034 Uiso 0.2913(9) 1 calc R U P A -1
C5 C 1.127(3) 0.3091(7) 0.483(2) 0.028(2) Uani 0.2913(9) 1 d D U P A -1
H5A H 1.0528 0.3299 0.4332 0.033 Uiso 0.2913(9) 1 calc R U P A -1
C6 C 1.124(2) 0.3064(8) 0.650(2) 0.028(2) Uani 0.2913(9) 1 d D U P A -1
H6A H 1.0411 0.3173 0.7137 0.033 Uiso 0.2913(9) 1 calc R U P A -1
C7 C 1.273(2) 0.2836(7) 0.717(2) 0.030(2) Uani 0.2913(9) 1 d D U P A -1
H7A H 1.3600 0.2893 0.6431 0.036 Uiso 0.2913(9) 1 calc R U P A -1
H7B H 1.2988 0.2983 0.8218 0.036 Uiso 0.2913(9) 1 calc R U P A -1
C8 C 1.241(3) 0.2314(5) 0.733(2) 0.030(2) Uani 0.2913(9) 1 d D U P A -1
H8A H 1.3426 0.2150 0.7388 0.036 Uiso 0.2913(9) 1 calc R U P A -1
H8B H 1.1940 0.2274 0.8390 0.036 Uiso 0.2913(9) 1 calc R U P A -1
Rh2A Rh 0.5198(2) 0.2500 0.5631(3) 0.02500(16) Uani 0.4175(17) 2 d S TU P A 2
C9 C 0.233(4) 0.2872(9) 0.757(3) 0.029(2) Uani 0.2087(9) 1 d D U P A -2
H9A H 0.1403 0.3084 0.7629 0.034 Uiso 0.2087(9) 1 calc R U P A -2
H9B H 0.2818 0.2864 0.8635 0.034 Uiso 0.2087(9) 1 calc R U P A -2
C10 C 0.349(3) 0.3076(9) 0.627(3) 0.029(2) Uani 0.2087(9) 1 d D U P A -2
H10A H 0.4322 0.3263 0.6672 0.035 Uiso 0.2087(9) 1 calc R U P A -2
C11 C 0.345(3) 0.3020(9) 0.460(3) 0.029(2) Uani 0.2087(9) 1 d D U P A -2
H11A H 0.4273 0.3181 0.4072 0.035 Uiso 0.2087(9) 1 calc R U P A -2
C12 C 0.233(4) 0.2748(10) 0.343(3) 0.028(2) Uani 0.2087(9) 1 d D U P A -2
H12A H 0.2423 0.2891 0.2348 0.034 Uiso 0.2087(9) 1 calc R U P A -2
H12B H 0.1261 0.2790 0.3795 0.034 Uiso 0.2087(9) 1 calc R U P A -2
C13 C 0.278(3) 0.2158(11) 0.339(3) 0.029(2) Uani 0.2087(9) 1 d D U P A -2
H13A H 0.1829 0.1958 0.3412 0.035 Uiso 0.2087(9) 1 calc R U P A -2
H13B H 0.3328 0.2083 0.2390 0.035 Uiso 0.2087(9) 1 calc R U P A -2
C14 C 0.381(3) 0.2007(10) 0.484(3) 0.030(2) Uani 0.2087(9) 1 d D U P A -2
H14A H 0.4787 0.1874 0.4587 0.035 Uiso 0.2087(9) 1 calc R U P A -2
C15 C 0.343(3) 0.2045(9) 0.651(3) 0.028(2) Uani 0.2087(9) 1 d D U P A -2
H15A H 0.4112 0.1923 0.7300 0.034 Uiso 0.2087(9) 1 calc R U P A -2
C16 C 0.187(3) 0.2296(9) 0.697(3) 0.029(2) Uani 0.2087(9) 1 d D U P A -2
H16A H 0.1363 0.2111 0.7844 0.034 Uiso 0.2087(9) 1 calc R U P A -2
H16B H 0.1170 0.2308 0.6044 0.034 Uiso 0.2087(9) 1 calc R U P A -2
S1 S 0.7474(3) 0.30252(3) 0.55224(11) 0.0277(2) Uani 1 1 d D U . . .
C25 C 0.7753(18) 0.3683(3) 0.5070(15) 0.038(2) Uani 0.5825(17) 1 d D U P A 1
H25A H 0.8860 0.3763 0.5065 0.045 Uiso 0.5825(17) 1 calc R U P A 1
H25B H 0.7329 0.3761 0.4005 0.045 Uiso 0.5825(17) 1 calc R U P A 1
C26 C 0.6920(16) 0.3994(5) 0.6368(14) 0.043(2) Uani 0.5825(17) 1 d D U P A 1
H26A H 0.6715 0.4329 0.5941 0.052 Uiso 0.5825(17) 1 calc R U P A 1
H26B H 0.5921 0.3837 0.6608 0.052 Uiso 0.5825(17) 1 calc R U P A 1
C27 C 0.7815(17) 0.4041(6) 0.7879(15) 0.039(2) Uani 0.5825(17) 1 d D U P A 1
H27A H 0.8830 0.4185 0.7632 0.047 Uiso 0.5825(17) 1 calc R U P A 1
H27B H 0.7984 0.3706 0.8328 0.047 Uiso 0.5825(17) 1 calc R U P A 1
C28 C 0.7037(15) 0.4358(5) 0.9114(14) 0.0401(19) Uani 0.5825(17) 1 d D U P A 1
H28A H 0.6697 0.4667 0.8588 0.048 Uiso 0.5825(17) 1 calc R U P A 1
H28B H 0.6107 0.4181 0.9477 0.048 Uiso 0.5825(17) 1 calc R U P A 1
C29 C 0.7953(15) 0.4497(5) 1.0559(14) 0.0404(18) Uani 0.5825(17) 1 d D U P A 1
H29A H 0.8877 0.4679 1.0207 0.048 Uiso 0.5825(17) 1 calc R U P A 1
H29B H 0.8300 0.4190 1.1090 0.048 Uiso 0.5825(17) 1 calc R U P A 1
C30 C 0.7110(15) 0.4814(5) 1.1779(15) 0.0401(19) Uani 0.5825(17) 1 d D U P A 1
H30A H 0.6646 0.5099 1.1214 0.048 Uiso 0.5825(17) 1 calc R U P A 1
H30B H 0.6262 0.4614 1.2228 0.048 Uiso 0.5825(17) 1 calc R U P A 1
C31 C 0.8053(13) 0.5010(5) 1.3136(14) 0.0401(18) Uani 0.5825(17) 1 d D U P A 1
H31A H 0.8894 0.5214 1.2692 0.048 Uiso 0.5825(17) 1 calc R U P A 1
H31B H 0.8525 0.4726 1.3699 0.048 Uiso 0.5825(17) 1 calc R U P A 1
C32 C 0.7186(15) 0.5319(5) 1.4336(14) 0.039(2) Uani 0.5825(17) 1 d D U P A 1
H32A H 0.6801 0.5620 1.3794 0.047 Uiso 0.5825(17) 1 calc R U P A 1
H32B H 0.6285 0.5127 1.4700 0.047 Uiso 0.5825(17) 1 calc R U P A 1
C33 C 0.8081(14) 0.5475(5) 1.5767(15) 0.0423(18) Uani 0.5825(17) 1 d D U P A 1
H33A H 0.8538 0.5175 1.6252 0.051 Uiso 0.5825(17) 1 calc R U P A 1
H33B H 0.8936 0.5687 1.5403 0.051 Uiso 0.5825(17) 1 calc R U P A 1
C34 C 0.7231(16) 0.5747(6) 1.7038(16) 0.044(2) Uani 0.5825(17) 1 d D U P A 1
H34A H 0.6806 0.6054 1.6565 0.053 Uiso 0.5825(17) 1 calc R U P A 1
H34B H 0.6354 0.5540 1.7377 0.053 Uiso 0.5825(17) 1 calc R U P A 1
C35 C 0.8118(14) 0.5886(6) 1.8481(16) 0.047(2) Uani 0.5825(17) 1 d D U P A 1
H35A H 0.8929 0.6120 1.8151 0.057 Uiso 0.5825(17) 1 calc R U P A 1
H35B H 0.8634 0.5584 1.8880 0.057 Uiso 0.5825(17) 1 calc R U P A 1
C36 C 0.726(2) 0.6116(10) 1.986(2) 0.054(4) Uani 0.5825(17) 1 d D U P A 1
H36A H 0.6817 0.6433 1.9521 0.082 Uiso 0.5825(17) 1 calc R U P A 1
H36B H 0.7966 0.6172 2.0748 0.082 Uiso 0.5825(17) 1 calc R U P A 1
H36C H 0.6438 0.5893 2.0200 0.082 Uiso 0.5825(17) 1 calc R U P A 1
C25A C 0.711(2) 0.3685(4) 0.511(2) 0.036(2) Uani 0.4175(17) 1 d D U P A 2
H25C H 0.7477 0.3771 0.4025 0.043 Uiso 0.4175(17) 1 calc R U P A 2
H25D H 0.5993 0.3753 0.5155 0.043 Uiso 0.4175(17) 1 calc R U P A 2
C26A C 0.796(2) 0.3996(6) 0.6374(19) 0.041(2) Uani 0.4175(17) 1 d D U P A 2
H26C H 0.8963 0.3838 0.6596 0.049 Uiso 0.4175(17) 1 calc R U P A 2
H26D H 0.8165 0.4330 0.5931 0.049 Uiso 0.4175(17) 1 calc R U P A 2
C27A C 0.711(2) 0.4052(9) 0.791(2) 0.037(2) Uani 0.4175(17) 1 d D U P A 2
H27C H 0.6836 0.3718 0.8311 0.045 Uiso 0.4175(17) 1 calc R U P A 2
H27D H 0.6137 0.4230 0.7698 0.045 Uiso 0.4175(17) 1 calc R U P A 2
C28A C 0.7974(19) 0.4325(7) 0.9206(18) 0.039(2) Uani 0.4175(17) 1 d D U P A 2
H28D H 0.8774 0.4103 0.9636 0.047 Uiso 0.4175(17) 1 calc R U P A 2
H28C H 0.8495 0.4614 0.8722 0.047 Uiso 0.4175(17) 1 calc R U P A 2
C29A C 0.6995(18) 0.4505(7) 1.0570(19) 0.035(2) Uani 0.4175(17) 1 d D U P A 2
H29D H 0.6491 0.4217 1.1078 0.042 Uiso 0.4175(17) 1 calc R U P A 2
H29C H 0.6181 0.4724 1.0145 0.042 Uiso 0.4175(17) 1 calc R U P A 2
C30A C 0.789(2) 0.4786(7) 1.182(2) 0.038(2) Uani 0.4175(17) 1 d D U P A 2
H30C H 0.8629 0.4554 1.2325 0.045 Uiso 0.4175(17) 1 calc R U P A 2
H30D H 0.8496 0.5048 1.1285 0.045 Uiso 0.4175(17) 1 calc R U P A 2
C31A C 0.6951(17) 0.5023(7) 1.3116(19) 0.036(2) Uani 0.4175(17) 1 d D U P A 2
H31C H 0.6307 0.4764 1.3620 0.043 Uiso 0.4175(17) 1 calc R U P A 2
H31D H 0.6256 0.5269 1.2624 0.043 Uiso 0.4175(17) 1 calc R U P A 2
C32A C 0.7877(19) 0.5278(8) 1.440(2) 0.038(2) Uani 0.4175(17) 1 d D U P A 2
H32C H 0.8618 0.5036 1.4843 0.045 Uiso 0.4175(17) 1 calc R U P A 2
H32D H 0.8474 0.5548 1.3903 0.045 Uiso 0.4175(17) 1 calc R U P A 2
C33A C 0.6965(18) 0.5490(7) 1.5753(19) 0.038(2) Uani 0.4175(17) 1 d D U P A 2
H33C H 0.6291 0.5226 1.6176 0.046 Uiso 0.4175(17) 1 calc R U P A 2
H33D H 0.6296 0.5754 1.5320 0.046 Uiso 0.4175(17) 1 calc R U P A 2
C34A C 0.7861(19) 0.5704(9) 1.712(2) 0.039(2) Uani 0.4175(17) 1 d D U P A 2
H34C H 0.8475 0.5986 1.6723 0.047 Uiso 0.4175(17) 1 calc R U P A 2
H34D H 0.8583 0.5449 1.7513 0.047 Uiso 0.4175(17) 1 calc R U P A 2
C35A C 0.6907(18) 0.5881(7) 1.851(2) 0.043(2) Uani 0.4175(17) 1 d D U P A 2
H35C H 0.6338 0.5597 1.8961 0.051 Uiso 0.4175(17) 1 calc R U P A 2
H35D H 0.6148 0.6125 1.8121 0.051 Uiso 0.4175(17) 1 calc R U P A 2
C36A C 0.787(2) 0.6118(14) 1.982(3) 0.049(4) Uani 0.4175(17) 1 d D U P A 2
H36D H 0.8605 0.5874 2.0229 0.073 Uiso 0.4175(17) 1 calc R U P A 2
H36E H 0.7204 0.6230 2.0683 0.073 Uiso 0.4175(17) 1 calc R U P A 2
H36F H 0.8430 0.6402 1.9379 0.073 Uiso 0.4175(17) 1 calc R U P A 2


_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 C23 2.10(2) . ?
Rh1 C19 2.12(3) . ?
Rh1 C22 2.16(3) . ?
Rh1 C18 2.18(2) . ?
Rh1 S1 2.3430(11) 4_565 ?
Rh1 S1 2.3430(11) . ?
Rh1 Rh2A 2.761(2) . ?
Rh1 Rh2 2.7875(18) . ?
C17 C18 1.514(12) . ?
C17 C24 1.539(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.380(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.489(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.530(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.493(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.378(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.496(13) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Rh2 C2 2.13(2) . ?
Rh2 C1 2.13(2) . ?
Rh2 C6 2.16(2) . ?
Rh2 C5 2.21(2) . ?
Rh2 S1 2.406(2) 4_565 ?
Rh2 S1 2.406(2) . ?
C1 C2 1.396(19) . ?
C1 C8 1.41(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.53(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.412(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.402(19) . ?
C5 H5A 0.9500 . ?
C6 C7 1.55(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.443(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
Rh2A C14 1.92(3) . ?
Rh2A C15 2.10(3) . ?
Rh2A C10 2.22(3) . ?
Rh2A C11 2.25(3) . ?
Rh2A S1 2.443(3) 4_565 ?
Rh2A S1 2.443(3) . ?
C9 C10 1.59(2) . ?
C9 C16 1.68(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.41(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.57(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.64(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.56(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.44(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.58(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
S1 C25 1.832(9) . ?
S1 C25A 1.843(12) . ?
C25 C26 1.555(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.494(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.501(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.502(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.510(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.493(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.493(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.485(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25A C26A 1.549(13) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.499(13) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.517(13) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.509(13) . ?
C28A H28D 0.9900 . ?
C28A H28C 0.9900 . ?
C29A C30A 1.515(13) . ?
C29A H29D 0.9900 . ?
C29A H29C 0.9900 . ?
C30A C31A 1.505(13) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32A 1.514(13) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.500(13) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.505(13) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.508(13) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.525(14) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

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
C23 Rh1 C19 95.9(5) . . ?
C23 Rh1 C22 37.7(5) . . ?
C19 Rh1 C22 80.8(4) . . ?
C23 Rh1 C18 82.4(4) . . ?
C19 Rh1 C18 37.4(5) . . ?
C22 Rh1 C18 91.1(5) . . ?
C23 Rh1 S1 155.8(5) . 4_565 ?
C19 Rh1 S1 101.3(5) . 4_565 ?
C22 Rh1 S1 162.5(5) . 4_565 ?
C18 Rh1 S1 101.1(4) . 4_565 ?
C23 Rh1 S1 95.1(5) . . ?
C19 Rh1 S1 158.9(5) . . ?
C22 Rh1 S1 97.2(5) . . ?
C18 Rh1 S1 163.0(4) . . ?
S1 Rh1 S1 74.45(5) 4_565 . ?
S1 Rh1 Rh2A 56.49(6) 4_565 . ?
S1 Rh1 Rh2A 56.49(6) . . ?
C23 Rh1 Rh2 101.0(4) . . ?
C19 Rh1 Rh2 139.2(5) . . ?
C22 Rh1 Rh2 132.4(5) . . ?
C18 Rh1 Rh2 108.7(4) . . ?
S1 Rh1 Rh2 55.11(6) 4_565 . ?
S1 Rh1 Rh2 55.11(6) . . ?
C18 C17 C24 114.2(13) . . ?
C18 C17 H17A 108.7 . . ?
C24 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C24 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 120.8(13) . . ?
C19 C18 Rh1 69.2(11) . . ?
C17 C18 Rh1 110.9(11) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
Rh1 C18 H18 89.9 . . ?
C18 C19 C20 126.4(14) . . ?
C18 C19 Rh1 73.4(10) . . ?
C20 C19 Rh1 112.7(12) . . ?
C18 C19 H19 116.8 . . ?
C20 C19 H19 116.8 . . ?
Rh1 C19 H19 83.7 . . ?
C19 C20 C21 112.9(12) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 114.2(13) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 123.3(15) . . ?
C23 C22 Rh1 69.0(11) . . ?
C21 C22 Rh1 113.0(11) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
Rh1 C22 H22 88.1 . . ?
C22 C23 C24 124.8(14) . . ?
C22 C23 Rh1 73.3(11) . . ?
C24 C23 Rh1 111.8(11) . . ?
C22 C23 H23 117.6 . . ?
C24 C23 H23 117.6 . . ?
Rh1 C23 H23 84.8 . . ?
C23 C24 C17 113.5(12) . . ?
C23 C24 H24A 108.9 . . ?
C17 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C17 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C2 Rh2 C1 38.3(6) . . ?
C2 Rh2 C6 96.5(7) . . ?
C1 Rh2 C6 82.7(6) . . ?
C2 Rh2 C5 82.6(6) . . ?
C1 Rh2 C5 92.9(8) . . ?
C6 Rh2 C5 37.4(5) . . ?
C2 Rh2 S1 101.6(5) . 4_565 ?
C1 Rh2 S1 105.0(5) . 4_565 ?
C6 Rh2 S1 158.9(5) . 4_565 ?
C5 Rh2 S1 156.0(5) . 4_565 ?
C2 Rh2 S1 153.9(6) . . ?
C1 Rh2 S1 167.2(6) . . ?
C6 Rh2 S1 95.9(5) . . ?
C5 Rh2 S1 93.6(5) . . ?
S1 Rh2 S1 72.20(9) 4_565 . ?
C2 Rh2 Rh1 102.6(5) . . ?
C1 Rh2 Rh1 135.6(6) . . ?
C6 Rh2 Rh1 132.8(5) . . ?
C5 Rh2 Rh1 103.0(5) . . ?
S1 Rh2 Rh1 53.02(4) 4_565 . ?
S1 Rh2 Rh1 53.02(4) . . ?
C2 C1 C8 130.3(15) . . ?
C2 C1 Rh2 70.7(13) . . ?
C8 C1 Rh2 103.2(14) . . ?
C2 C1 H1A 114.8 . . ?
C8 C1 H1A 114.8 . . ?
Rh2 C1 H1A 97.0 . . ?
C1 C2 C3 114.1(16) . . ?
C1 C2 Rh2 71.0(12) . . ?
C3 C2 Rh2 111.8(11) . . ?
C1 C2 H2A 123.0 . . ?
C3 C2 H2A 123.0 . . ?
Rh2 C2 H2A 87.6 . . ?
C4 C3 C2 109.4(16) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 129.7(17) . . ?
C5 C4 H4A 104.9 . . ?
C3 C4 H4A 104.9 . . ?
C5 C4 H4B 104.9 . . ?
C3 C4 H4B 104.9 . . ?
H4A C4 H4B 105.8 . . ?
C4 C5 C6 125.4(15) . . ?
C4 C5 Rh2 103.1(13) . . ?
C6 C5 Rh2 69.3(13) . . ?
C4 C5 H5A 117.3 . . ?
C6 C5 H5A 117.3 . . ?
Rh2 C5 H5A 98.0 . . ?
C5 C6 C7 111.9(15) . . ?
C5 C6 Rh2 73.3(13) . . ?
C7 C6 Rh2 111.6(11) . . ?
C5 C6 H6A 124.1 . . ?
C7 C6 H6A 124.1 . . ?
Rh2 C6 H6A 85.9 . . ?
C8 C7 C6 105.0(16) . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C1 C8 C7 126.8(14) . . ?
C1 C8 H8A 105.6 . . ?
C7 C8 H8A 105.6 . . ?
C1 C8 H8B 105.6 . . ?
C7 C8 H8B 105.6 . . ?
H8A C8 H8B 106.1 . . ?
C14 Rh2A C15 41.7(9) . . ?
C14 Rh2A C10 98.2(9) . . ?
C15 Rh2A C10 80.3(9) . . ?
C14 Rh2A C11 82.5(8) . . ?
C15 Rh2A C11 90.1(8) . . ?
C10 Rh2A C11 36.8(8) . . ?
C14 Rh2A S1 95.7(7) . 4_565 ?
C15 Rh2A S1 105.7(6) . 4_565 ?
C10 Rh2A S1 164.2(7) . 4_565 ?
C11 Rh2A S1 154.3(7) . 4_565 ?
C14 Rh2A S1 154.6(7) . . ?
C15 Rh2A S1 161.4(7) . . ?
C10 Rh2A S1 98.6(6) . . ?
C11 Rh2A S1 100.2(6) . . ?
S1 Rh2A S1 70.92(9) 4_565 . ?
C14 Rh2A Rh1 101.5(7) . . ?
C15 Rh2A Rh1 139.9(7) . . ?
C10 Rh2A Rh1 130.2(6) . . ?
C11 Rh2A Rh1 101.9(6) . . ?
S1 Rh2A Rh1 53.09(5) 4_565 . ?
S1 Rh2A Rh1 53.09(5) . . ?
C10 C9 C16 105.5(13) . . ?
C10 C9 H9A 110.6 . . ?
C16 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
C16 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C11 C10 C9 129.2(18) . . ?
C11 C10 Rh2A 72.6(13) . . ?
C9 C10 Rh2A 110.5(16) . . ?
C11 C10 H10A 115.4 . . ?
C9 C10 H10A 115.4 . . ?
Rh2A C10 H10A 86.5 . . ?
C10 C11 C12 133(2) . . ?
C10 C11 Rh2A 70.6(14) . . ?
C12 C11 Rh2A 111.8(14) . . ?
C10 C11 H11A 113.3 . . ?
C12 C11 H11A 113.3 . . ?
Rh2A C11 H11A 87.1 . . ?
C11 C12 C13 108.6(15) . . ?
C11 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C12 112.1(15) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 127.1(18) . . ?
C15 C14 Rh2A 75.9(13) . . ?
C13 C14 Rh2A 116.8(16) . . ?
C15 C14 H14A 116.4 . . ?
C13 C14 H14A 116.4 . . ?
Rh2A C14 H14A 76.6 . . ?
C14 C15 C16 118.0(16) . . ?
C14 C15 Rh2A 62.4(13) . . ?
C16 C15 Rh2A 118.2(14) . . ?
C14 C15 H15A 121.0 . . ?
C16 C15 H15A 121.0 . . ?
Rh2A C15 H15A 89.5 . . ?
C15 C16 C9 105.3(14) . . ?
C15 C16 H16A 110.7 . . ?
C9 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
C9 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C25 S1 Rh1 115.1(4) . . ?
C25A S1 Rh1 115.5(5) . . ?
C25 S1 Rh2 118.2(5) . . ?
Rh1 S1 Rh2 71.87(6) . . ?
C25A S1 Rh2A 115.2(6) . . ?
Rh1 S1 Rh2A 70.42(7) . . ?
C26 C25 S1 108.4(8) . . ?
C26 C25 H25A 110.0 . . ?
S1 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
S1 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 C25 113.2(11) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 113.3(10) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 117.3(10) . . ?
C29 C28 H28A 108.0 . . ?
C27 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C27 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
C28 C29 C30 115.2(10) . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 116.2(10) . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
C29 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 115.2(9) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 115.4(10) . . ?
C33 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 C32 116.9(10) . . ?
C34 C33 H33A 108.1 . . ?
C32 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
C32 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 116.5(11) . . ?
C35 C34 H34A 108.2 . . ?
C33 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C33 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 C36 117.9(11) . . ?
C34 C35 H35A 107.8 . . ?
C36 C35 H35A 107.8 . . ?
C34 C35 H35B 107.8 . . ?
C36 C35 H35B 107.8 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26A C25A S1 108.0(11) . . ?
C26A C25A H25C 110.1 . . ?
S1 C25A H25C 110.1 . . ?
C26A C25A H25D 110.1 . . ?
S1 C25A H25D 110.1 . . ?
H25C C25A H25D 108.4 . . ?
C27A C26A C25A 113.9(14) . . ?
C27A C26A H26C 108.8 . . ?
C25A C26A H26C 108.8 . . ?
C27A C26A H26D 108.8 . . ?
C25A C26A H26D 108.8 . . ?
H26C C26A H26D 107.7 . . ?
C26A C27A C28A 114.5(13) . . ?
C26A C27A H27C 108.6 . . ?
C28A C27A H27C 108.6 . . ?
C26A C27A H27D 108.6 . . ?
C28A C27A H27D 108.6 . . ?
H27C C27A H27D 107.6 . . ?
C29A C28A C27A 114.6(13) . . ?
C29A C28A H28D 108.6 . . ?
C27A C28A H28D 108.6 . . ?
C29A C28A H28C 108.6 . . ?
C27A C28A H28C 108.6 . . ?
H28D C28A H28C 107.6 . . ?
C28A C29A C30A 113.2(12) . . ?
C28A C29A H29D 108.9 . . ?
C30A C29A H29D 108.9 . . ?
C28A C29A H29C 108.9 . . ?
C30A C29A H29C 108.9 . . ?
H29D C29A H29C 107.8 . . ?
C31A C30A C29A 115.4(13) . . ?
C31A C30A H30C 108.4 . . ?
C29A C30A H30C 108.4 . . ?
C31A C30A H30D 108.4 . . ?
C29A C30A H30D 108.4 . . ?
H30C C30A H30D 107.5 . . ?
C30A C31A C32A 114.5(12) . . ?
C30A C31A H31C 108.6 . . ?
C32A C31A H31C 108.6 . . ?
C30A C31A H31D 108.6 . . ?
C32A C31A H31D 108.6 . . ?
H31C C31A H31D 107.6 . . ?
C33A C32A C31A 115.4(13) . . ?
C33A C32A H32C 108.4 . . ?
C31A C32A H32C 108.4 . . ?
C33A C32A H32D 108.4 . . ?
C31A C32A H32D 108.4 . . ?
H32C C32A H32D 107.5 . . ?
C32A C33A C34A 116.6(12) . . ?
C32A C33A H33C 108.1 . . ?
C34A C33A H33C 108.1 . . ?
C32A C33A H33D 108.1 . . ?
C34A C33A H33D 108.1 . . ?
H33C C33A H33D 107.3 . . ?
C33A C34A C35A 115.0(13) . . ?
C33A C34A H34C 108.5 . . ?
C35A C34A H34C 108.5 . . ?
C33A C34A H34D 108.5 . . ?
C35A C34A H34D 108.5 . . ?
H34C C34A H34D 107.5 . . ?
C34A C35A C36A 112.5(14) . . ?
C34A C35A H35C 109.1 . . ?
C36A C35A H35C 109.1 . . ?
C34A C35A H35D 109.1 . . ?
C36A C35A H35D 109.1 . . ?
H35C C35A H35D 107.8 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.101

# start Validation Reply Form
_vrf_SYMM02_ALERT_1_B            
;
PROBLEM: All angles should not be 90 for a monoclinic cell

RESPONSE: The unit cell is pseudo-orthorhombic due to twinning. A twin law was used to reflect this in the refinement process.
;

_vrf_PLAT181_ALERT_1_B           
;
PROBLEM: All Angles Exactly 90 Degrees in Monoclinic Cell Please Check
RESPONSE: The unit cell is pseudo-orthorhombic due to twinning. A twin law was used to reflect this in the refinement process.
;
_vrf_PLAT182_ALERT_1_B           
;
PROBLEM: All Angles with zero s.u. in Monoclinic Cell ... Please Check
RESPONSE: The unit cell is pseudo-orthorhombic due to twinning. A twin law was used to reflect this in the refinement process.

;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive
