# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1410515'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-21
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C40 H42 Rh2 S4'
_chemical_formula_moiety         'C40 H42 Rh2 S4'
_chemical_formula_weight         856.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.912(4)
_cell_length_b                   16.351(7)
_cell_length_c                   10.915(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.662(12)
_cell_angle_gamma                90.0000
_cell_volume                     1768.9(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3162
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.60
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872.00
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  0.965

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

_diffrn_ambient_temperature      93
_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 5.814
_diffrn_reflns_number            12656
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_theta_max         25.598
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3278
_reflns_number_gt                2274
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1580
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3278
_refine_ls_number_parameters     213
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.18
_refine_diff_density_min         -1.84
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
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 0.59476(5) 0.41857(3) 0.57182(5) 0.0125(2) Uani 1 1 d . . . . .
S1 S 0.63299(16) 0.52736(9) 0.43690(17) 0.0140(4) Uani 1 1 d . . . . .
S9 S 0.50541(17) 0.34476(9) 0.40222(17) 0.0155(4) Uani 1 1 d . . . . .
C1 C 0.7044(7) 0.4942(4) 0.2948(7) 0.0141(14) Uani 1 1 d . . . . .
C2 C 0.7743(7) 0.5575(4) 0.2371(7) 0.0192(16) Uani 1 1 d . . . . .
H2 H 0.7740 0.6102 0.2738 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8446(7) 0.5468(4) 0.1281(7) 0.0202(16) Uani 1 1 d . . . . .
H3 H 0.8875 0.5919 0.0900 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8509(7) 0.4700(4) 0.0766(7) 0.0210(16) Uani 1 1 d . . . . .
H4 H 0.9029 0.4617 0.0051 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7805(7) 0.4031(4) 0.1289(7) 0.0174(15) Uani 1 1 d . . . . .
C6 C 0.7841(7) 0.3256(4) 0.0665(7) 0.0202(16) Uani 1 1 d . . . . .
H6 H 0.8380 0.3190 -0.0043 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7094(8) 0.2613(4) 0.1097(7) 0.0205(16) Uani 1 1 d . . . . .
H7 H 0.7107 0.2103 0.0681 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6303(7) 0.2706(4) 0.2160(7) 0.0192(16) Uani 1 1 d . . . . .
H8 H 0.5793 0.2251 0.2435 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6235(7) 0.3435(4) 0.2823(7) 0.0138(14) Uani 1 1 d . . . . .
C10 C 0.7021(7) 0.4133(4) 0.2380(7) 0.0151(14) Uani 1 1 d . . . . .
C11 C 0.7603(7) 0.4522(4) 0.7018(7) 0.0178(16) Uani 1 1 d . . . . .
C12 C 0.8042(7) 0.3867(4) 0.6203(7) 0.0181(15) Uani 1 1 d . . . . .
C13 C 0.7211(7) 0.3161(4) 0.6446(7) 0.0184(16) Uani 1 1 d . . . . .
C14 C 0.6238(7) 0.3381(4) 0.7354(7) 0.0184(16) Uani 1 1 d . . . . .
C15 C 0.6500(7) 0.4232(4) 0.7714(7) 0.0202(16) Uani 1 1 d . . . . .
C16 C 0.8258(7) 0.5371(4) 0.7120(9) 0.0249(18) Uani 1 1 d . . . . .
H16A H 0.9162 0.5318 0.7485 0.030 Uiso 1 1 calc R U . . .
H16B H 0.7703 0.5723 0.7639 0.030 Uiso 1 1 calc R U . . .
H16C H 0.8325 0.5614 0.6303 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9195(8) 0.3922(4) 0.5326(8) 0.0252(18) Uani 1 1 d . . . . .
H17A H 0.9176 0.3447 0.4777 0.030 Uiso 1 1 calc R U . . .
H17B H 1.0049 0.3929 0.5786 0.030 Uiso 1 1 calc R U . . .
H17C H 0.9111 0.4424 0.4842 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7370(8) 0.2328(4) 0.5857(9) 0.0276(19) Uani 1 1 d . . . . .
H18A H 0.6574 0.1993 0.6028 0.033 Uiso 1 1 calc R U . . .
H18B H 0.8177 0.2059 0.6192 0.033 Uiso 1 1 calc R U . . .
H18C H 0.7462 0.2393 0.4969 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5228(8) 0.2815(5) 0.7952(8) 0.0297(19) Uani 1 1 d . . . . .
H19A H 0.5614 0.2599 0.8717 0.036 Uiso 1 1 calc R U . . .
H19B H 0.5017 0.2361 0.7396 0.036 Uiso 1 1 calc R U . . .
H19C H 0.4401 0.3119 0.8129 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5759(8) 0.4696(5) 0.8682(8) 0.0269(18) Uani 1 1 d . . . . .
H20A H 0.5828 0.5284 0.8520 0.032 Uiso 1 1 calc R U . . .
H20B H 0.6157 0.4574 0.9487 0.032 Uiso 1 1 calc R U . . .
H20C H 0.4807 0.4534 0.8671 0.032 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 C12 2.199(7) . ?
Rh1 C11 2.226(7) . ?
Rh1 C13 2.232(6) . ?
Rh1 C14 2.234(7) . ?
Rh1 C15 2.241(8) . ?
Rh1 S1 2.3431(19) . ?
Rh1 S9 2.3727(19) . ?
Rh1 S1 2.4253(19) 3_666 ?
S1 C1 1.796(8) . ?
S1 Rh1 2.4252(19) 3_666 ?
S9 C9 1.766(8) . ?
C1 C2 1.399(10) . ?
C1 C10 1.460(9) . ?
C2 C3 1.397(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(10) . ?
C4 H4 0.9500 . ?
C5 C10 1.438(11) . ?
C5 C6 1.440(10) . ?
C6 C7 1.373(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.467(9) . ?
C11 C15 1.420(11) . ?
C11 C12 1.462(11) . ?
C11 C16 1.536(9) . ?
C12 C13 1.444(10) . ?
C12 C17 1.502(11) . ?
C13 C14 1.436(11) . ?
C13 C18 1.516(10) . ?
C14 C15 1.468(10) . ?
C14 C19 1.516(10) . ?
C15 C20 1.501(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C12 Rh1 C11 38.6(3) . . ?
C12 Rh1 C13 38.0(3) . . ?
C11 Rh1 C13 63.4(2) . . ?
C12 Rh1 C14 63.6(3) . . ?
C11 Rh1 C14 63.2(3) . . ?
C13 Rh1 C14 37.5(3) . . ?
C12 Rh1 C15 63.6(3) . . ?
C11 Rh1 C15 37.1(3) . . ?
C13 Rh1 C15 63.2(3) . . ?
C14 Rh1 C15 38.3(2) . . ?
C12 Rh1 S1 99.9(2) . . ?
C11 Rh1 S1 95.14(19) . . ?
C13 Rh1 S1 134.4(2) . . ?
C14 Rh1 S1 158.32(19) . . ?
C15 Rh1 S1 123.07(19) . . ?
C12 Rh1 S9 114.2(2) . . ?
C11 Rh1 S9 152.7(2) . . ?
C13 Rh1 S9 95.67(19) . . ?
C14 Rh1 S9 111.56(19) . . ?
C15 Rh1 S9 149.36(19) . . ?
S1 Rh1 S9 87.56(7) . . ?
C12 Rh1 S1 166.3(2) . 3_666 ?
C11 Rh1 S1 127.9(2) . 3_666 ?
C13 Rh1 S1 143.7(2) . 3_666 ?
C14 Rh1 S1 110.9(2) . 3_666 ?
C15 Rh1 S1 104.05(19) . 3_666 ?
S1 Rh1 S1 81.71(7) . 3_666 ?
S9 Rh1 S1 79.39(6) . 3_666 ?
C1 S1 Rh1 112.4(2) . . ?
C1 S1 Rh1 116.9(2) . 3_666 ?
Rh1 S1 Rh1 98.29(7) . 3_666 ?
C9 S9 Rh1 109.8(2) . . ?
C2 C1 C10 118.9(7) . . ?
C2 C1 S1 111.5(5) . . ?
C10 C1 S1 129.5(5) . . ?
C3 C2 C1 123.0(7) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C10 121.0(6) . . ?
C4 C5 C6 118.2(7) . . ?
C10 C5 C6 120.7(6) . . ?
C7 C6 C5 119.6(7) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 123.2(6) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 117.6(7) . . ?
C8 C9 S9 115.5(5) . . ?
C10 C9 S9 126.5(5) . . ?
C5 C10 C1 116.8(6) . . ?
C5 C10 C9 118.5(6) . . ?
C1 C10 C9 124.7(7) . . ?
C15 C11 C12 108.5(6) . . ?
C15 C11 C16 126.1(7) . . ?
C12 C11 C16 125.4(7) . . ?
C15 C11 Rh1 72.0(4) . . ?
C12 C11 Rh1 69.7(4) . . ?
C16 C11 Rh1 125.3(5) . . ?
C13 C12 C11 107.4(7) . . ?
C13 C12 C17 127.2(7) . . ?
C11 C12 C17 125.3(6) . . ?
C13 C12 Rh1 72.3(4) . . ?
C11 C12 Rh1 71.7(4) . . ?
C17 C12 Rh1 123.8(5) . . ?
C14 C13 C12 108.4(6) . . ?
C14 C13 C18 126.3(6) . . ?
C12 C13 C18 125.3(7) . . ?
C14 C13 Rh1 71.3(4) . . ?
C12 C13 Rh1 69.7(4) . . ?
C18 C13 Rh1 125.7(5) . . ?
C13 C14 C15 107.7(6) . . ?
C13 C14 C19 126.6(7) . . ?
C15 C14 C19 125.4(7) . . ?
C13 C14 Rh1 71.2(4) . . ?
C15 C14 Rh1 71.1(4) . . ?
C19 C14 Rh1 128.6(5) . . ?
C11 C15 C14 107.9(6) . . ?
C11 C15 C20 126.5(6) . . ?
C14 C15 C20 125.5(7) . . ?
C11 C15 Rh1 70.9(4) . . ?
C14 C15 Rh1 70.6(4) . . ?
C20 C15 Rh1 125.9(5) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?

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
Rh1 S1 C1 C2 -156.6(4) . . . . ?
Rh1 S1 C1 C2 90.8(5) 3_666 . . . ?
Rh1 S1 C1 C10 21.3(7) . . . . ?
Rh1 S1 C1 C10 -91.3(6) 3_666 . . . ?
C10 C1 C2 C3 -1.2(10) . . . . ?
S1 C1 C2 C3 176.9(6) . . . . ?
C1 C2 C3 C4 -2.7(11) . . . . ?
C2 C3 C4 C5 3.7(11) . . . . ?
C3 C4 C5 C10 -0.8(11) . . . . ?
C3 C4 C5 C6 176.2(6) . . . . ?
C4 C5 C6 C7 -175.3(7) . . . . ?
C10 C5 C6 C7 1.6(10) . . . . ?
C5 C6 C7 C8 -0.8(11) . . . . ?
C6 C7 C8 C9 -0.3(11) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C7 C8 C9 S9 173.7(6) . . . . ?
Rh1 S9 C9 C8 142.4(5) . . . . ?
Rh1 S9 C9 C10 -45.0(6) . . . . ?
C4 C5 C10 C1 -3.0(10) . . . . ?
C6 C5 C10 C1 -179.9(6) . . . . ?
C4 C5 C10 C9 175.4(6) . . . . ?
C6 C5 C10 C9 -1.4(9) . . . . ?
C2 C1 C10 C5 3.9(9) . . . . ?
S1 C1 C10 C5 -173.8(5) . . . . ?
C2 C1 C10 C9 -174.4(6) . . . . ?
S1 C1 C10 C9 7.9(10) . . . . ?
C8 C9 C10 C5 0.4(9) . . . . ?
S9 C9 C10 C5 -172.0(5) . . . . ?
C8 C9 C10 C1 178.8(6) . . . . ?
S9 C9 C10 C1 6.3(10) . . . . ?
C15 C11 C12 C13 -1.9(8) . . . . ?
C16 C11 C12 C13 176.6(7) . . . . ?
Rh1 C11 C12 C13 -63.9(5) . . . . ?
C15 C11 C12 C17 -179.2(7) . . . . ?
C16 C11 C12 C17 -0.6(11) . . . . ?
Rh1 C11 C12 C17 118.9(7) . . . . ?
C15 C11 C12 Rh1 62.0(5) . . . . ?
C16 C11 C12 Rh1 -119.5(7) . . . . ?
C11 C12 C13 C14 2.4(8) . . . . ?
C17 C12 C13 C14 179.6(7) . . . . ?
Rh1 C12 C13 C14 -61.1(5) . . . . ?
C11 C12 C13 C18 -176.4(6) . . . . ?
C17 C12 C13 C18 0.8(12) . . . . ?
Rh1 C12 C13 C18 120.1(7) . . . . ?
C11 C12 C13 Rh1 63.5(4) . . . . ?
C17 C12 C13 Rh1 -119.3(8) . . . . ?
C12 C13 C14 C15 -2.0(8) . . . . ?
C18 C13 C14 C15 176.8(7) . . . . ?
Rh1 C13 C14 C15 -62.1(5) . . . . ?
C12 C13 C14 C19 -175.3(7) . . . . ?
C18 C13 C14 C19 3.5(12) . . . . ?
Rh1 C13 C14 C19 124.6(7) . . . . ?
C12 C13 C14 Rh1 60.1(5) . . . . ?
C18 C13 C14 Rh1 -121.1(7) . . . . ?
C12 C11 C15 C14 0.7(8) . . . . ?
C16 C11 C15 C14 -177.8(6) . . . . ?
Rh1 C11 C15 C14 61.2(5) . . . . ?
C12 C11 C15 C20 178.5(7) . . . . ?
C16 C11 C15 C20 0.0(12) . . . . ?
Rh1 C11 C15 C20 -121.0(7) . . . . ?
C12 C11 C15 Rh1 -60.5(5) . . . . ?
C16 C11 C15 Rh1 121.0(7) . . . . ?
C13 C14 C15 C11 0.8(8) . . . . ?
C19 C14 C15 C11 174.2(7) . . . . ?
Rh1 C14 C15 C11 -61.4(5) . . . . ?
C13 C14 C15 C20 -177.1(7) . . . . ?
C19 C14 C15 C20 -3.7(11) . . . . ?
Rh1 C14 C15 C20 120.8(7) . . . . ?
C13 C14 C15 Rh1 62.2(5) . . . . ?
C19 C14 C15 Rh1 -124.4(7) . . . . ?

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


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

data_3c
_database_code_depnum_ccdc_archive 'CCDC 1410516'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-05-18
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C32 H40 Cl2 O Rh2 S2'
_chemical_formula_moiety         'C32 H40 Cl2 O Rh2 S2'
_chemical_formula_weight         781.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.9932(11)
_cell_length_b                   13.8243(10)
_cell_length_c                   16.3045(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.8010(18)
_cell_angle_gamma                90.0000
_cell_volume                     3087.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11089
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584.00
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.919

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            37059
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
    2 DFIX restarints and a DANG restraint associated with the solvent water
    molecule were used.
;
_reflns_number_total             5682
_reflns_number_gt                5451
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0563
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5682
_refine_ls_number_parameters     368
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0302P)²+3.2141P] 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         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
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)
;
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 0.92490(2) 0.69233(2) 0.37765(2) 0.01765(6) Uani 1 1 d . . . . .
Rh2 Rh 0.70292(2) 0.63032(2) 0.37165(2) 0.02076(6) Uani 1 1 d . . . . .
Cl1 Cl 0.84087(4) 0.53657(4) 0.33790(3) 0.02309(11) Uani 1 1 d . . . . .
Cl2 Cl 0.31034(5) 0.66511(5) 0.36707(5) 0.04822(17) Uani 1 1 d . . . . .
S1 S 0.77431(4) 0.75201(4) 0.29991(3) 0.02183(11) Uani 1 1 d . . . . .
S9 S 0.82922(4) 0.68501(4) 0.48187(3) 0.01923(11) Uani 1 1 d . . . . .
O1 O 0.2469(4) 0.7995(3) 0.2300(3) 0.1426(17) Uani 1 1 d D . . . .
H1A H 0.267(5) 0.758(3) 0.279(2) 0.171 Uiso 1 1 d D U . . .
H1B H 0.262(5) 0.8661(15) 0.249(4) 0.171 Uiso 1 1 d D U . . .
C1 C 0.75346(15) 0.86283(15) 0.34775(14) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.72445(17) 0.94108(17) 0.29546(15) 0.0285(5) Uani 1 1 d . . . . .
H2 H 0.7203 0.9330 0.2370 0.034 Uiso 1 1 calc R U . . .
C3 C 0.70083(18) 1.03227(17) 0.32494(17) 0.0335(5) Uani 1 1 d . . . . .
H3 H 0.6824 1.0845 0.2872 0.040 Uiso 1 1 calc R U . . .
C4 C 0.70502(17) 1.04386(16) 0.40866(16) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.73689(16) 0.96545(16) 0.46285(14) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.73931(17) 0.98964(17) 0.54724(15) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.76961(18) 0.92170(19) 0.60745(15) 0.0335(5) Uani 1 1 d . . . . .
H7 H 0.7720 0.9360 0.6648 0.040 Uiso 1 1 calc R U . . .
C8 C 0.79735(17) 0.82969(17) 0.58309(14) 0.0265(5) Uani 1 1 d . . . . .
H8 H 0.8187 0.7826 0.6253 0.032 Uiso 1 1 calc R U . . .
C9 C 0.79484(15) 0.80484(15) 0.50049(14) 0.0201(4) Uani 1 1 d . . . . .
C10 C 0.76321(15) 0.87419(15) 0.43609(13) 0.0199(4) Uani 1 1 d . . . . .
C11 C 0.6797(2) 1.12767(18) 0.46014(19) 0.0419(7) Uani 1 1 d . . . . .
H11A H 0.6093 1.1432 0.4441 0.050 Uiso 1 1 calc R U . . .
H11B H 0.7178 1.1859 0.4519 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7062(2) 1.09348(19) 0.55156(19) 0.0429(6) Uani 1 1 d . . . . .
H12A H 0.7593 1.1336 0.5841 0.051 Uiso 1 1 calc R U . . .
H12B H 0.6488 1.0972 0.5782 0.051 Uiso 1 1 calc R U . . .
C21 C 1.02503(16) 0.77947(16) 0.32292(15) 0.0249(5) Uani 1 1 d . . . . .
C22 C 1.05049(16) 0.68089(15) 0.31774(14) 0.0228(4) Uani 1 1 d . . . . .
C23 C 1.07644(15) 0.64259(16) 0.40196(14) 0.0232(4) Uani 1 1 d . . . . .
C24 C 1.06645(16) 0.71758(17) 0.45882(15) 0.0259(5) Uani 1 1 d . . . . .
C25 C 1.03083(16) 0.80227(16) 0.41020(15) 0.0259(5) Uani 1 1 d . . . . .
C26 C 0.9957(2) 0.84854(18) 0.25186(17) 0.0357(6) Uani 1 1 d . . . . .
H26A H 0.9765 0.8123 0.1994 0.043 Uiso 1 1 calc R U . . .
H26B H 1.0508 0.8910 0.2484 0.043 Uiso 1 1 calc R U . . .
H26C H 0.9404 0.8876 0.2612 0.043 Uiso 1 1 calc R U . . .
C27 C 1.05599(19) 0.62577(17) 0.23997(15) 0.0312(5) Uani 1 1 d . . . . .
H27A H 1.1237 0.6243 0.2326 0.037 Uiso 1 1 calc R U . . .
H27B H 1.0149 0.6574 0.1915 0.037 Uiso 1 1 calc R U . . .
H27C H 1.0329 0.5595 0.2448 0.037 Uiso 1 1 calc R U . . .
C28 C 1.10890(17) 0.54127(17) 0.42375(16) 0.0308(5) Uani 1 1 d . . . . .
H28A H 1.1061 0.5283 0.4823 0.037 Uiso 1 1 calc R U . . .
H28B H 1.1761 0.5329 0.4160 0.037 Uiso 1 1 calc R U . . .
H28C H 1.0658 0.4961 0.3872 0.037 Uiso 1 1 calc R U . . .
C29 C 1.08720(19) 0.7108(2) 0.55196(16) 0.0382(6) Uani 1 1 d . . . . .
H29A H 1.1522 0.7373 0.5746 0.046 Uiso 1 1 calc R U . . .
H29B H 1.0849 0.6429 0.5687 0.046 Uiso 1 1 calc R U . . .
H29C H 1.0381 0.7478 0.5738 0.046 Uiso 1 1 calc R U . . .
C30 C 1.01501(19) 0.90000(18) 0.44459(19) 0.0380(6) Uani 1 1 d . . . . .
H30A H 1.0759 0.9372 0.4528 0.046 Uiso 1 1 calc R U . . .
H30B H 0.9948 0.8926 0.4984 0.046 Uiso 1 1 calc R U . . .
H30C H 0.9639 0.9342 0.4051 0.046 Uiso 1 1 calc R U . . .
C31 C 0.55051(16) 0.65110(18) 0.31234(17) 0.0323(5) Uani 1 1 d . . . . .
C32 C 0.57556(16) 0.55276(18) 0.30397(16) 0.0303(5) Uani 1 1 d . . . . .
C33 C 0.60516(16) 0.51236(17) 0.38753(16) 0.0284(5) Uani 1 1 d . . . . .
C34 C 0.59807(16) 0.58612(18) 0.44668(16) 0.0306(5) Uani 1 1 d . . . . .
C35 C 0.56748(16) 0.67417(17) 0.40030(17) 0.0306(5) Uani 1 1 d . . . . .
C36 C 0.5127(2) 0.7208(2) 0.24338(19) 0.0427(6) Uani 1 1 d . . . . .
H36A H 0.4421 0.7286 0.2381 0.051 Uiso 1 1 calc R U . . .
H36B H 0.5262 0.6960 0.1906 0.051 Uiso 1 1 calc R U . . .
H36C H 0.5450 0.7835 0.2562 0.051 Uiso 1 1 calc R U . . .
C37 C 0.56861(19) 0.4974(2) 0.22441(17) 0.0388(6) Uani 1 1 d . . . . .
H37A H 0.5768 0.5416 0.1794 0.047 Uiso 1 1 calc R U . . .
H37B H 0.5045 0.4661 0.2097 0.047 Uiso 1 1 calc R U . . .
H37C H 0.6199 0.4480 0.2319 0.047 Uiso 1 1 calc R U . . .
C38 C 0.63548(19) 0.40951(17) 0.40654(18) 0.0360(6) Uani 1 1 d . . . . .
H38A H 0.5791 0.3669 0.3888 0.043 Uiso 1 1 calc R U . . .
H38B H 0.6604 0.4022 0.4669 0.043 Uiso 1 1 calc R U . . .
H38C H 0.6868 0.3922 0.3763 0.043 Uiso 1 1 calc R U . . .
C39 C 0.61803(19) 0.5775(2) 0.53963(17) 0.0380(6) Uani 1 1 d . . . . .
H39A H 0.6453 0.5134 0.5561 0.046 Uiso 1 1 calc R U . . .
H39B H 0.5571 0.5859 0.5596 0.046 Uiso 1 1 calc R U . . .
H39C H 0.6648 0.6274 0.5644 0.046 Uiso 1 1 calc R U . . .
C40 C 0.54365(18) 0.76779(19) 0.43717(19) 0.0403(6) Uani 1 1 d . . . . .
H40A H 0.4747 0.7681 0.4411 0.048 Uiso 1 1 calc R U . . .
H40B H 0.5561 0.8213 0.4014 0.048 Uiso 1 1 calc R U . . .
H40C H 0.5845 0.7754 0.4933 0.048 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 2.113(2) . ?
Rh1 C21 2.173(2) . ?
Rh1 C24 2.173(2) . ?
Rh1 C22 2.184(2) . ?
Rh1 C23 2.187(2) . ?
Rh1 S9 2.3709(5) . ?
Rh1 S1 2.3739(6) . ?
Rh1 Cl1 2.4754(5) . ?
Rh2 C35 2.131(2) . ?
Rh2 C31 2.173(2) . ?
Rh2 C32 2.177(2) . ?
Rh2 C33 2.178(2) . ?
Rh2 C34 2.181(2) . ?
Rh2 S9 2.3718(6) . ?
Rh2 S1 2.3820(6) . ?
Rh2 Cl1 2.4786(5) . ?
S1 C1 1.770(2) . ?
S9 C9 1.769(2) . ?
O1 H1A 0.983(3) . ?
O1 H1B 0.982(3) . ?
C1 C2 1.386(3) . ?
C1 C10 1.427(3) . ?
C2 C3 1.412(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(3) . ?
C4 C11 1.515(3) . ?
C5 C10 1.408(3) . ?
C5 C6 1.410(3) . ?
C6 C7 1.362(4) . ?
C6 C12 1.514(3) . ?
C7 C8 1.411(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(3) . ?
C11 C12 1.535(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C22 1.415(3) . ?
C21 C25 1.444(3) . ?
C21 C26 1.493(3) . ?
C22 C23 1.447(3) . ?
C22 C27 1.495(3) . ?
C23 C24 1.417(3) . ?
C23 C28 1.493(3) . ?
C24 C25 1.444(3) . ?
C24 C29 1.490(3) . ?
C25 C30 1.497(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.417(3) . ?
C31 C35 1.441(4) . ?
C31 C36 1.493(4) . ?
C32 C33 1.452(4) . ?
C32 C37 1.492(4) . ?
C33 C34 1.421(3) . ?
C33 C38 1.498(3) . ?
C34 C35 1.451(4) . ?
C34 C39 1.489(4) . ?
C35 C40 1.493(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C25 Rh1 C21 39.33(9) . . ?
C25 Rh1 C24 39.34(9) . . ?
C21 Rh1 C24 64.99(9) . . ?
C25 Rh1 C22 64.99(8) . . ?
C21 Rh1 C22 37.92(8) . . ?
C24 Rh1 C22 64.37(8) . . ?
C25 Rh1 C23 64.93(8) . . ?
C21 Rh1 C23 64.28(8) . . ?
C24 Rh1 C23 37.91(8) . . ?
C22 Rh1 C23 38.67(8) . . ?
C25 Rh1 S9 108.70(6) . . ?
C21 Rh1 S9 145.49(6) . . ?
C24 Rh1 S9 98.53(6) . . ?
C22 Rh1 S9 160.31(6) . . ?
C23 Rh1 S9 121.70(6) . . ?
C25 Rh1 S1 112.62(7) . . ?
C21 Rh1 S1 99.47(6) . . ?
C24 Rh1 S1 150.24(6) . . ?
C22 Rh1 S1 119.60(6) . . ?
C23 Rh1 S1 158.12(6) . . ?
S9 Rh1 S1 80.081(19) . . ?
C25 Rh1 Cl1 164.25(6) . . ?
C21 Rh1 Cl1 133.34(6) . . ?
C24 Rh1 Cl1 128.62(6) . . ?
C22 Rh1 Cl1 101.69(6) . . ?
C23 Rh1 Cl1 99.50(6) . . ?
S9 Rh1 Cl1 80.959(18) . . ?
S1 Rh1 Cl1 80.806(19) . . ?
C35 Rh2 C31 39.10(10) . . ?
C35 Rh2 C32 65.08(9) . . ?
C31 Rh2 C32 38.03(9) . . ?
C35 Rh2 C33 65.07(9) . . ?
C31 Rh2 C33 64.45(9) . . ?
C32 Rh2 C33 38.96(9) . . ?
C35 Rh2 C34 39.30(10) . . ?
C31 Rh2 C34 64.85(10) . . ?
C32 Rh2 C34 64.62(9) . . ?
C33 Rh2 C34 38.05(9) . . ?
C35 Rh2 S9 107.55(7) . . ?
C31 Rh2 S9 143.75(7) . . ?
C32 Rh2 S9 161.26(7) . . ?
C33 Rh2 S9 122.51(7) . . ?
C34 Rh2 S9 98.44(7) . . ?
C35 Rh2 S1 112.82(7) . . ?
C31 Rh2 S1 99.22(7) . . ?
C32 Rh2 S1 118.75(7) . . ?
C33 Rh2 S1 157.51(7) . . ?
C34 Rh2 S1 150.59(7) . . ?
S9 Rh2 S1 79.897(19) . . ?
C35 Rh2 Cl1 164.91(7) . . ?
C31 Rh2 Cl1 135.10(7) . . ?
C32 Rh2 Cl1 102.94(6) . . ?
C33 Rh2 Cl1 99.88(6) . . ?
C34 Rh2 Cl1 128.45(7) . . ?
S9 Rh2 Cl1 80.873(18) . . ?
S1 Rh2 Cl1 80.582(19) . . ?
Rh1 Cl1 Rh2 80.613(16) . . ?
C1 S1 Rh1 105.89(7) . . ?
C1 S1 Rh2 105.75(7) . . ?
Rh1 S1 Rh2 84.722(18) . . ?
C9 S9 Rh1 107.24(7) . . ?
C9 S9 Rh2 104.00(7) . . ?
Rh1 S9 Rh2 85.015(18) . . ?
H1A O1 H1B 106(3) . . ?
C2 C1 C10 119.4(2) . . ?
C2 C1 S1 117.29(17) . . ?
C10 C1 S1 123.33(16) . . ?
C1 C2 C3 123.2(2) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 C11 132.6(2) . . ?
C5 C4 C11 108.7(2) . . ?
C10 C5 C6 124.0(2) . . ?
C10 C5 C4 124.3(2) . . ?
C6 C5 C4 111.7(2) . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 C12 132.3(2) . . ?
C5 C6 C12 108.9(2) . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 123.0(2) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 119.53(19) . . ?
C8 C9 S9 116.49(17) . . ?
C10 C9 S9 123.96(16) . . ?
C5 C10 C9 115.86(19) . . ?
C5 C10 C1 115.73(19) . . ?
C9 C10 C1 128.40(19) . . ?
C4 C11 C12 105.4(2) . . ?
C4 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C4 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C6 C12 C11 105.2(2) . . ?
C6 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C6 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C22 C21 C25 107.7(2) . . ?
C22 C21 C26 127.0(2) . . ?
C25 C21 C26 125.2(2) . . ?
C22 C21 Rh1 71.46(12) . . ?
C25 C21 Rh1 68.11(12) . . ?
C26 C21 Rh1 125.10(16) . . ?
C21 C22 C23 108.2(2) . . ?
C21 C22 C27 126.8(2) . . ?
C23 C22 C27 124.9(2) . . ?
C21 C22 Rh1 70.63(12) . . ?
C23 C22 Rh1 70.78(12) . . ?
C27 C22 Rh1 127.02(16) . . ?
C24 C23 C22 108.30(19) . . ?
C24 C23 C28 126.7(2) . . ?
C22 C23 C28 125.1(2) . . ?
C24 C23 Rh1 70.53(12) . . ?
C22 C23 Rh1 70.55(12) . . ?
C28 C23 Rh1 125.08(15) . . ?
C23 C24 C25 107.7(2) . . ?
C23 C24 C29 126.6(2) . . ?
C25 C24 C29 125.7(2) . . ?
C23 C24 Rh1 71.56(13) . . ?
C25 C24 Rh1 68.09(12) . . ?
C29 C24 Rh1 125.03(16) . . ?
C21 C25 C24 107.92(19) . . ?
C21 C25 C30 125.7(2) . . ?
C24 C25 C30 126.0(2) . . ?
C21 C25 Rh1 72.56(12) . . ?
C24 C25 Rh1 72.57(12) . . ?
C30 C25 Rh1 126.40(16) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.3(2) . . ?
C32 C31 C36 127.1(2) . . ?
C35 C31 C36 124.6(2) . . ?
C32 C31 Rh2 71.13(13) . . ?
C35 C31 Rh2 68.86(13) . . ?
C36 C31 Rh2 125.78(18) . . ?
C31 C32 C33 107.9(2) . . ?
C31 C32 C37 127.0(2) . . ?
C33 C32 C37 125.0(2) . . ?
C31 C32 Rh2 70.83(13) . . ?
C33 C32 Rh2 70.55(12) . . ?
C37 C32 Rh2 126.48(17) . . ?
C34 C33 C32 108.3(2) . . ?
C34 C33 C38 126.6(2) . . ?
C32 C33 C38 125.0(2) . . ?
C34 C33 Rh2 71.10(13) . . ?
C32 C33 Rh2 70.49(13) . . ?
C38 C33 Rh2 125.25(16) . . ?
C33 C34 C35 107.6(2) . . ?
C33 C34 C39 127.5(2) . . ?
C35 C34 C39 124.9(2) . . ?
C33 C34 Rh2 70.85(13) . . ?
C35 C34 Rh2 68.48(13) . . ?
C39 C34 Rh2 125.86(16) . . ?
C31 C35 C34 107.7(2) . . ?
C31 C35 C40 126.0(2) . . ?
C34 C35 C40 125.7(2) . . ?
C31 C35 Rh2 72.05(13) . . ?
C34 C35 Rh2 72.22(13) . . ?
C40 C35 Rh2 128.08(17) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Rh1 S1 C1 C2 133.71(16) . . . . ?
Rh2 S1 C1 C2 -137.39(16) . . . . ?
Rh1 S1 C1 C10 -47.56(19) . . . . ?
Rh2 S1 C1 C10 41.34(19) . . . . ?
C10 C1 C2 C3 -1.9(3) . . . . ?
S1 C1 C2 C3 176.84(19) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C2 C3 C4 C11 -176.0(3) . . . . ?
C3 C4 C5 C10 -1.3(4) . . . . ?
C11 C4 C5 C10 177.7(2) . . . . ?
C3 C4 C5 C6 178.6(2) . . . . ?
C11 C4 C5 C6 -2.4(3) . . . . ?
C10 C5 C6 C7 0.6(4) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C10 C5 C6 C12 180.0(2) . . . . ?
C4 C5 C6 C12 0.1(3) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C12 C6 C7 C8 -179.2(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C7 C8 C9 S9 -178.34(19) . . . . ?
Rh1 S9 C9 C8 -139.43(16) . . . . ?
Rh2 S9 C9 C8 131.51(16) . . . . ?
Rh1 S9 C9 C10 42.20(19) . . . . ?
Rh2 S9 C9 C10 -46.86(19) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
C4 C5 C10 C9 179.1(2) . . . . ?
C6 C5 C10 C1 178.4(2) . . . . ?
C4 C5 C10 C1 -1.7(3) . . . . ?
C8 C9 C10 C5 0.4(3) . . . . ?
S9 C9 C10 C5 178.74(16) . . . . ?
C8 C9 C10 C1 -178.7(2) . . . . ?
S9 C9 C10 C1 -0.3(3) . . . . ?
C2 C1 C10 C5 3.2(3) . . . . ?
S1 C1 C10 C5 -175.51(16) . . . . ?
C2 C1 C10 C9 -177.7(2) . . . . ?
S1 C1 C10 C9 3.6(3) . . . . ?
C3 C4 C11 C12 -177.5(3) . . . . ?
C5 C4 C11 C12 3.6(3) . . . . ?
C7 C6 C12 C11 -178.5(3) . . . . ?
C5 C6 C12 C11 2.2(3) . . . . ?
C4 C11 C12 C6 -3.5(3) . . . . ?
C25 C21 C22 C23 -2.4(2) . . . . ?
C26 C21 C22 C23 178.5(2) . . . . ?
Rh1 C21 C22 C23 -61.10(15) . . . . ?
C25 C21 C22 C27 -179.1(2) . . . . ?
C26 C21 C22 C27 1.8(4) . . . . ?
Rh1 C21 C22 C27 122.3(2) . . . . ?
C25 C21 C22 Rh1 58.65(14) . . . . ?
C26 C21 C22 Rh1 -120.4(2) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C27 C22 C23 C24 177.0(2) . . . . ?
Rh1 C22 C23 C24 -60.72(15) . . . . ?
C21 C22 C23 C28 -179.2(2) . . . . ?
C27 C22 C23 C28 -2.5(3) . . . . ?
Rh1 C22 C23 C28 119.8(2) . . . . ?
C21 C22 C23 Rh1 61.00(15) . . . . ?
C27 C22 C23 Rh1 -122.3(2) . . . . ?
C22 C23 C24 C25 2.0(2) . . . . ?
C28 C23 C24 C25 -178.5(2) . . . . ?
Rh1 C23 C24 C25 -58.74(15) . . . . ?
C22 C23 C24 C29 -178.9(2) . . . . ?
C28 C23 C24 C29 0.6(4) . . . . ?
Rh1 C23 C24 C29 120.4(2) . . . . ?
C22 C23 C24 Rh1 60.74(15) . . . . ?
C28 C23 C24 Rh1 -119.8(2) . . . . ?
C22 C21 C25 C24 3.7(2) . . . . ?
C26 C21 C25 C24 -177.2(2) . . . . ?
Rh1 C21 C25 C24 64.44(15) . . . . ?
C22 C21 C25 C30 176.5(2) . . . . ?
C26 C21 C25 C30 -4.3(4) . . . . ?
Rh1 C21 C25 C30 -122.7(2) . . . . ?
C22 C21 C25 Rh1 -60.76(15) . . . . ?
C26 C21 C25 Rh1 118.4(2) . . . . ?
C23 C24 C25 C21 -3.5(2) . . . . ?
C29 C24 C25 C21 177.3(2) . . . . ?
Rh1 C24 C25 C21 -64.43(15) . . . . ?
C23 C24 C25 C30 -176.3(2) . . . . ?
C29 C24 C25 C30 4.5(4) . . . . ?
Rh1 C24 C25 C30 122.7(2) . . . . ?
C23 C24 C25 Rh1 60.93(15) . . . . ?
C29 C24 C25 Rh1 -118.2(2) . . . . ?
C35 C31 C32 C33 2.1(3) . . . . ?
C36 C31 C32 C33 -177.8(2) . . . . ?
Rh2 C31 C32 C33 61.14(15) . . . . ?
C35 C31 C32 C37 179.2(2) . . . . ?
C36 C31 C32 C37 -0.7(4) . . . . ?
Rh2 C31 C32 C37 -121.7(2) . . . . ?
C35 C31 C32 Rh2 -59.01(16) . . . . ?
C36 C31 C32 Rh2 121.1(3) . . . . ?
C31 C32 C33 C34 0.0(2) . . . . ?
C37 C32 C33 C34 -177.2(2) . . . . ?
Rh2 C32 C33 C34 61.35(15) . . . . ?
C31 C32 C33 C38 178.7(2) . . . . ?
C37 C32 C33 C38 1.5(4) . . . . ?
Rh2 C32 C33 C38 -120.0(2) . . . . ?
C31 C32 C33 Rh2 -61.32(16) . . . . ?
C37 C32 C33 Rh2 121.5(2) . . . . ?
C32 C33 C34 C35 -2.1(2) . . . . ?
C38 C33 C34 C35 179.2(2) . . . . ?
Rh2 C33 C34 C35 58.82(15) . . . . ?
C32 C33 C34 C39 178.0(2) . . . . ?
C38 C33 C34 C39 -0.6(4) . . . . ?
Rh2 C33 C34 C39 -121.0(2) . . . . ?
C32 C33 C34 Rh2 -60.96(15) . . . . ?
C38 C33 C34 Rh2 120.4(2) . . . . ?
C32 C31 C35 C34 -3.4(3) . . . . ?
C36 C31 C35 C34 176.5(2) . . . . ?
Rh2 C31 C35 C34 -63.87(15) . . . . ?
C32 C31 C35 C40 -175.1(2) . . . . ?
C36 C31 C35 C40 4.8(4) . . . . ?
Rh2 C31 C35 C40 124.5(2) . . . . ?
C32 C31 C35 Rh2 60.43(16) . . . . ?
C36 C31 C35 Rh2 -119.7(2) . . . . ?
C33 C34 C35 C31 3.4(2) . . . . ?
C39 C34 C35 C31 -176.7(2) . . . . ?
Rh2 C34 C35 C31 63.76(16) . . . . ?
C33 C34 C35 C40 175.1(2) . . . . ?
C39 C34 C35 C40 -5.0(4) . . . . ?
Rh2 C34 C35 C40 -124.6(2) . . . . ?
C33 C34 C35 Rh2 -60.32(15) . . . . ?
C39 C34 C35 Rh2 119.5(2) . . . . ?

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


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

data_3d
_database_code_depnum_ccdc_archive 'CCDC 1410517'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-05-18
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C78 H88 Cl6 Rh4 S6'
_chemical_formula_moiety         'C78 H88 Cl6 Rh4 S6'
_chemical_formula_weight         1842.25
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
_space_group_IT_number           43
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'-x+1/2, -y+1/2, z+1'
'x+1/2, y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'-x+1, -y, z+1'
'x+1/2, y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'-x+1, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   29.217(4)
_cell_length_b                   44.750(7)
_cell_length_c                   11.2618(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     14724(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11313
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      27.60
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7472.00
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.877

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

_diffrn_ambient_temperature      93
_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 5.814
_diffrn_reflns_number            16519
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.820
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             6472
_reflns_number_gt                6314
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0859
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6472
_refine_ls_number_parameters     434
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0575P)²+58.9304P] 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         0.81
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2782 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, S., Flack, H. D and Wagner, T., Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(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)
;
Cl Cl 0.1484 0.1585
;
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 0.63708(2) 0.69829(2) 0.10612(4) 0.01941(13) Uani 1 1 d . . . . .
Rh2 Rh 0.64218(2) 0.76036(2) -0.04849(4) 0.02396(14) Uani 1 1 d . . . . .
Cl1 Cl 0.72541(8) 0.64241(5) -0.3927(3) 0.0627(6) Uani 1 1 d . . . . .
Cl2 Cl 0.59646(10) 0.60558(5) 0.4006(2) 0.0612(6) Uani 1 1 d . . . . .
Cl3 Cl 0.68350(9) 0.58590(5) 0.2887(2) 0.0604(6) Uani 1 1 d . . . . .
S1 S 0.64650(5) 0.70956(3) -0.09770(14) 0.0234(3) Uani 1 1 d . . . . .
S8 S 0.58932(5) 0.73997(3) 0.09086(14) 0.0226(3) Uani 1 1 d . . . . .
S41 S 0.69403(5) 0.73894(3) 0.09963(14) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.5988(2) 0.69362(14) -0.1764(5) 0.0256(13) Uani 1 1 d . . . . .
C2 C 0.5507(2) 0.69593(13) -0.1566(6) 0.0262(13) Uani 1 1 d . . . . .
C3 C 0.5240(2) 0.67483(13) -0.2208(7) 0.0326(14) Uani 1 1 d . . . . .
H3 H 0.4922 0.6738 -0.2036 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5408(3) 0.65583(15) -0.3059(7) 0.0393(16) Uani 1 1 d . . . . .
H4 H 0.5207 0.6429 -0.3481 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5878(3) 0.65562(17) -0.3299(7) 0.0406(17) Uani 1 1 d . . . . .
H5 H 0.6002 0.6431 -0.3900 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6157(2) 0.67427(15) -0.2628(6) 0.0318(15) Uani 1 1 d . . . . .
H6 H 0.6477 0.6738 -0.2765 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5237(2) 0.71865(13) -0.0861(6) 0.0269(13) Uani 1 1 d . . . . .
C8 C 0.5363(2) 0.73605(13) 0.0133(6) 0.0244(12) Uani 1 1 d . . . . .
C9 C 0.5046(2) 0.75661(14) 0.0623(6) 0.0299(14) Uani 1 1 d . . . . .
H9 H 0.5137 0.7678 0.1301 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4616(2) 0.76128(15) 0.0175(7) 0.0340(15) Uani 1 1 d . . . . .
H10 H 0.4416 0.7756 0.0521 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4480(2) 0.74441(15) -0.0801(6) 0.0312(14) Uani 1 1 d . . . . .
H11 H 0.4183 0.7468 -0.1131 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4784(2) 0.72430(14) -0.1278(6) 0.0298(14) Uani 1 1 d . . . . .
H12 H 0.4684 0.7131 -0.1947 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5962(2) 0.67088(13) 0.2305(6) 0.0257(13) Uani 1 1 d . . . . .
C14 C 0.6398(2) 0.67750(13) 0.2819(6) 0.0243(13) Uani 1 1 d . . . . .
C15 C 0.6748(2) 0.66401(12) 0.2081(6) 0.0237(12) Uani 1 1 d . . . . .
C16 C 0.6533(2) 0.65040(12) 0.1098(6) 0.0246(12) Uani 1 1 d . . . . .
C17 C 0.6041(2) 0.65474(13) 0.1208(6) 0.0263(13) Uani 1 1 d . . . . .
C18 C 0.5499(2) 0.67839(15) 0.2771(7) 0.0352(16) Uani 1 1 d . . . . .
H18A H 0.5518 0.6964 0.3264 0.042 Uiso 1 1 calc R U . . .
H18B H 0.5384 0.6617 0.3250 0.042 Uiso 1 1 calc R U . . .
H18C H 0.5290 0.6820 0.2105 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6484(2) 0.69319(15) 0.3994(6) 0.0306(14) Uani 1 1 d . . . . .
H19A H 0.6191 0.6976 0.4378 0.037 Uiso 1 1 calc R U . . .
H19B H 0.6650 0.7119 0.3851 0.037 Uiso 1 1 calc R U . . .
H19C H 0.6666 0.6802 0.4511 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7249(2) 0.66292(13) 0.2383(6) 0.0250(13) Uani 1 1 d . . . . .
H20A H 0.7384 0.6828 0.2271 0.030 Uiso 1 1 calc R U . . .
H20B H 0.7403 0.6485 0.1863 0.030 Uiso 1 1 calc R U . . .
H20C H 0.7287 0.6567 0.3212 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6757(2) 0.63337(14) 0.0099(6) 0.0308(14) Uani 1 1 d . . . . .
H21A H 0.6739 0.6119 0.0260 0.037 Uiso 1 1 calc R U . . .
H21B H 0.7079 0.6393 0.0036 0.037 Uiso 1 1 calc R U . . .
H21C H 0.6599 0.6378 -0.0648 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5678(2) 0.64053(14) 0.0460(7) 0.0337(15) Uani 1 1 d . . . . .
H22A H 0.5629 0.6199 0.0722 0.040 Uiso 1 1 calc R U . . .
H22B H 0.5775 0.6406 -0.0373 0.040 Uiso 1 1 calc R U . . .
H22C H 0.5392 0.6518 0.0540 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6170(3) 0.80639(16) -0.0707(7) 0.0431(19) Uani 1 1 d . . . . .
C24 C 0.6660(3) 0.80678(16) -0.0686(8) 0.053(2) Uani 1 1 d . . . . .
C25 C 0.6828(2) 0.78963(16) -0.1676(8) 0.0404(18) Uani 1 1 d . . . . .
C26 C 0.6448(2) 0.77817(16) -0.2301(7) 0.0348(16) Uani 1 1 d . . . . .
C27 C 0.6037(2) 0.78816(14) -0.1702(6) 0.0265(14) Uani 1 1 d . . . . .
C28 C 0.5854(4) 0.82333(17) 0.0070(8) 0.059(3) Uani 1 1 d . . . . .
H28A H 0.5571 0.8119 0.0177 0.071 Uiso 1 1 calc R U . . .
H28B H 0.5784 0.8426 -0.0297 0.071 Uiso 1 1 calc R U . . .
H28C H 0.5999 0.8266 0.0843 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6959(5) 0.8247(2) 0.0141(11) 0.088(5) Uani 1 1 d . . . . .
H29A H 0.6858 0.8215 0.0961 0.106 Uiso 1 1 calc R U . . .
H29B H 0.6934 0.8459 -0.0058 0.106 Uiso 1 1 calc R U . . .
H29C H 0.7278 0.8182 0.0056 0.106 Uiso 1 1 calc R U . . .
C30 C 0.7320(3) 0.7880(3) -0.2053(12) 0.081(4) Uani 1 1 d . . . . .
H30A H 0.7415 0.8074 -0.2378 0.097 Uiso 1 1 calc R U . . .
H30B H 0.7356 0.7725 -0.2661 0.097 Uiso 1 1 calc R U . . .
H30C H 0.7511 0.7831 -0.1365 0.097 Uiso 1 1 calc R U . . .
C31 C 0.6455(3) 0.75928(18) -0.3409(8) 0.0439(19) Uani 1 1 d . . . . .
H31A H 0.6751 0.7492 -0.3473 0.053 Uiso 1 1 calc R U . . .
H31B H 0.6408 0.7721 -0.4105 0.053 Uiso 1 1 calc R U . . .
H31C H 0.6210 0.7444 -0.3368 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5561(2) 0.78281(18) -0.2147(7) 0.0398(17) Uani 1 1 d . . . . .
H32A H 0.5530 0.7619 -0.2400 0.048 Uiso 1 1 calc R U . . .
H32B H 0.5499 0.7960 -0.2822 0.048 Uiso 1 1 calc R U . . .
H32C H 0.5341 0.7869 -0.1510 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6946(2) 0.76276(12) 0.2284(5) 0.0227(12) Uani 1 1 d . . . . .
C42 C 0.7307(2) 0.76114(12) 0.3114(6) 0.0224(12) Uani 1 1 d . . . . .
C43 C 0.7298(2) 0.78055(14) 0.4101(6) 0.0275(13) Uani 1 1 d . . . . .
H43 H 0.7535 0.7792 0.4676 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6952(3) 0.80168(14) 0.4257(6) 0.0342(16) Uani 1 1 d . . . . .
H44 H 0.6954 0.8147 0.4922 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6605(2) 0.80319(14) 0.3429(8) 0.0361(16) Uani 1 1 d . . . . .
H45 H 0.6368 0.8175 0.3521 0.043 Uiso 1 1 calc R U . . .
C46 C 0.6600(2) 0.78416(13) 0.2470(7) 0.0297(14) Uani 1 1 d . . . . .
H46 H 0.6356 0.7855 0.1916 0.036 Uiso 1 1 calc R U . . .
C51 C 0.6566(4) 0.6055(2) 0.4100(9) 0.059(2) Uani 1 1 d . . . . .
H51A H 0.6658 0.5960 0.4857 0.071 Uiso 1 1 calc R U . . .
H51B H 0.6677 0.6264 0.4110 0.071 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 C17 2.181(6) . ?
Rh1 C14 2.189(6) . ?
Rh1 C16 2.195(6) . ?
Rh1 C15 2.211(6) . ?
Rh1 C13 2.212(6) . ?
Rh1 S8 2.3358(14) . ?
Rh1 S1 2.3661(17) . ?
Rh1 S41 2.4663(14) . ?
Rh2 C27 2.166(6) . ?
Rh2 C26 2.196(7) . ?
Rh2 C23 2.202(7) . ?
Rh2 C24 2.203(7) . ?
Rh2 C25 2.219(7) . ?
Rh2 S1 2.3435(16) . ?
Rh2 S8 2.3835(16) . ?
Rh2 S41 2.4487(15) . ?
Cl2 C51 1.760(11) . ?
Cl3 C51 1.803(11) . ?
S1 C1 1.799(6) . ?
S8 C8 1.788(6) . ?
S41 C41 1.800(6) . ?
C1 C6 1.393(10) . ?
C1 C2 1.426(9) . ?
C2 C3 1.423(9) . ?
C2 C7 1.513(9) . ?
C3 C4 1.372(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.413(9) . ?
C7 C12 1.424(9) . ?
C8 C9 1.417(9) . ?
C9 C10 1.370(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.429(9) . ?
C13 C17 1.449(10) . ?
C13 C18 1.490(9) . ?
C14 C15 1.451(9) . ?
C14 C19 1.519(10) . ?
C15 C16 1.411(9) . ?
C15 C20 1.503(8) . ?
C16 C17 1.456(8) . ?
C16 C21 1.509(9) . ?
C17 C22 1.496(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 1.434(13) . ?
C23 C27 1.439(11) . ?
C23 C28 1.480(12) . ?
C24 C25 1.441(14) . ?
C24 C29 1.506(11) . ?
C25 C26 1.412(10) . ?
C25 C30 1.500(12) . ?
C26 C27 1.447(10) . ?
C26 C31 1.507(13) . ?
C27 C32 1.498(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C46 1.409(9) . ?
C41 C42 1.410(9) . ?
C42 C43 1.410(9) . ?
C42 C42 1.506(12) 8_664 ?
C43 C44 1.396(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 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
C17 Rh1 C14 64.4(3) . . ?
C17 Rh1 C16 38.9(2) . . ?
C14 Rh1 C16 63.9(2) . . ?
C17 Rh1 C15 64.0(2) . . ?
C14 Rh1 C15 38.5(2) . . ?
C16 Rh1 C15 37.4(2) . . ?
C17 Rh1 C13 38.5(3) . . ?
C14 Rh1 C13 37.9(2) . . ?
C16 Rh1 C13 64.1(2) . . ?
C15 Rh1 C13 63.6(2) . . ?
C17 Rh1 S8 117.05(16) . . ?
C14 Rh1 S8 115.30(17) . . ?
C16 Rh1 S8 155.48(16) . . ?
C15 Rh1 S8 152.91(17) . . ?
C13 Rh1 S8 99.60(16) . . ?
C17 Rh1 S1 108.40(19) . . ?
C14 Rh1 S1 164.55(17) . . ?
C16 Rh1 S1 101.63(19) . . ?
C15 Rh1 S1 126.43(17) . . ?
C13 Rh1 S1 142.69(18) . . ?
S8 Rh1 S1 80.09(6) . . ?
C17 Rh1 S41 163.71(17) . . ?
C14 Rh1 S41 108.43(17) . . ?
C16 Rh1 S41 125.12(16) . . ?
C15 Rh1 S41 100.99(16) . . ?
C13 Rh1 S41 142.36(18) . . ?
S8 Rh1 S41 79.15(5) . . ?
S1 Rh1 S41 74.67(5) . . ?
C27 Rh2 C26 38.7(3) . . ?
C27 Rh2 C23 38.5(3) . . ?
C26 Rh2 C23 64.3(3) . . ?
C27 Rh2 C24 63.8(3) . . ?
C26 Rh2 C24 63.3(3) . . ?
C23 Rh2 C24 38.0(4) . . ?
C27 Rh2 C25 63.7(3) . . ?
C26 Rh2 C25 37.3(3) . . ?
C23 Rh2 C25 63.8(3) . . ?
C24 Rh2 C25 38.0(4) . . ?
C27 Rh2 S1 115.81(18) . . ?
C26 Rh2 S1 97.5(2) . . ?
C23 Rh2 S1 154.0(2) . . ?
C24 Rh2 S1 150.9(3) . . ?
C25 Rh2 S1 113.6(2) . . ?
C27 Rh2 S8 107.47(18) . . ?
C26 Rh2 S8 140.74(18) . . ?
C23 Rh2 S8 102.5(2) . . ?
C24 Rh2 S8 129.3(3) . . ?
C25 Rh2 S8 166.1(2) . . ?
S1 Rh2 S8 79.58(5) . . ?
C27 Rh2 S41 167.74(17) . . ?
C26 Rh2 S41 139.04(18) . . ?
C23 Rh2 S41 130.6(2) . . ?
C24 Rh2 S41 104.1(2) . . ?
C25 Rh2 S41 108.18(19) . . ?
S1 Rh2 S41 75.40(5) . . ?
S8 Rh2 S41 78.60(5) . . ?
C1 S1 Rh2 117.3(2) . . ?
C1 S1 Rh1 107.6(2) . . ?
Rh2 S1 Rh1 88.35(6) . . ?
C8 S8 Rh1 118.4(2) . . ?
C8 S8 Rh2 106.1(2) . . ?
Rh1 S8 Rh2 88.12(5) . . ?
C41 S41 Rh2 108.9(2) . . ?
C41 S41 Rh1 114.8(2) . . ?
Rh2 S41 Rh1 83.78(5) . . ?
C6 C1 C2 120.2(6) . . ?
C6 C1 S1 108.4(5) . . ?
C2 C1 S1 131.1(5) . . ?
C3 C2 C1 114.4(6) . . ?
C3 C2 C7 115.2(6) . . ?
C1 C2 C7 130.2(5) . . ?
C4 C3 C2 124.8(6) . . ?
C4 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 117.8(7) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C1 123.0(7) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
C8 C7 C12 113.9(6) . . ?
C8 C7 C2 130.5(6) . . ?
C12 C7 C2 115.5(6) . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 S8 131.9(5) . . ?
C9 C8 S8 108.2(5) . . ?
C10 C9 C8 123.7(6) . . ?
C10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C9 C10 C11 118.0(6) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 118.7(6) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 126.0(6) . . ?
C11 C12 H12 117.0 . . ?
C7 C12 H12 117.0 . . ?
C14 C13 C17 107.9(6) . . ?
C14 C13 C18 128.3(6) . . ?
C17 C13 C18 123.8(6) . . ?
C14 C13 Rh1 70.2(3) . . ?
C17 C13 Rh1 69.6(4) . . ?
C18 C13 Rh1 126.0(4) . . ?
C13 C14 C15 108.1(6) . . ?
C13 C14 C19 126.6(6) . . ?
C15 C14 C19 125.1(6) . . ?
C13 C14 Rh1 71.9(4) . . ?
C15 C14 Rh1 71.5(4) . . ?
C19 C14 Rh1 126.7(4) . . ?
C16 C15 C14 108.3(5) . . ?
C16 C15 C20 126.7(6) . . ?
C14 C15 C20 124.8(6) . . ?
C16 C15 Rh1 70.7(3) . . ?
C14 C15 Rh1 69.9(3) . . ?
C20 C15 Rh1 128.7(4) . . ?
C15 C16 C17 108.4(6) . . ?
C15 C16 C21 127.5(5) . . ?
C17 C16 C21 124.0(6) . . ?
C15 C16 Rh1 71.9(3) . . ?
C17 C16 Rh1 70.0(3) . . ?
C21 C16 Rh1 124.9(4) . . ?
C13 C17 C16 107.2(6) . . ?
C13 C17 C22 125.5(6) . . ?
C16 C17 C22 126.5(6) . . ?
C13 C17 Rh1 71.9(3) . . ?
C16 C17 Rh1 71.1(3) . . ?
C22 C17 Rh1 130.6(5) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 C27 106.9(7) . . ?
C24 C23 C28 127.3(8) . . ?
C27 C23 C28 125.6(8) . . ?
C24 C23 Rh2 71.0(4) . . ?
C27 C23 Rh2 69.4(4) . . ?
C28 C23 Rh2 128.3(6) . . ?
C23 C24 C25 108.7(6) . . ?
C23 C24 C29 126.6(10) . . ?
C25 C24 C29 124.4(10) . . ?
C23 C24 Rh2 71.0(4) . . ?
C25 C24 Rh2 71.6(4) . . ?
C29 C24 Rh2 128.4(5) . . ?
C26 C25 C24 108.1(7) . . ?
C26 C25 C30 126.6(9) . . ?
C24 C25 C30 124.8(8) . . ?
C26 C25 Rh2 70.4(4) . . ?
C24 C25 Rh2 70.4(4) . . ?
C30 C25 Rh2 130.9(6) . . ?
C25 C26 C27 108.0(7) . . ?
C25 C26 C31 127.2(7) . . ?
C27 C26 C31 124.8(6) . . ?
C25 C26 Rh2 72.3(4) . . ?
C27 C26 Rh2 69.5(4) . . ?
C31 C26 Rh2 124.6(5) . . ?
C23 C27 C26 108.3(6) . . ?
C23 C27 C32 127.0(7) . . ?
C26 C27 C32 124.4(7) . . ?
C23 C27 Rh2 72.1(4) . . ?
C26 C27 Rh2 71.8(4) . . ?
C32 C27 Rh2 127.0(5) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C41 C42 118.2(6) . . ?
C46 C41 S41 121.0(5) . . ?
C42 C41 S41 120.7(4) . . ?
C41 C42 C43 118.5(5) . . ?
C41 C42 C42 126.4(5) . 8_664 ?
C43 C42 C42 114.9(5) . 8_664 ?
C44 C43 C42 122.0(6) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 118.7(6) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C46 C45 C44 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 122.0(6) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
Cl2 C51 Cl3 113.0(6) . . ?
Cl2 C51 H51A 109.0 . . ?
Cl3 C51 H51A 109.0 . . ?
Cl2 C51 H51B 109.0 . . ?
Cl3 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?

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
Rh2 S1 C1 C6 139.6(4) . . . . ?
Rh1 S1 C1 C6 -122.9(4) . . . . ?
Rh2 S1 C1 C2 -46.3(6) . . . . ?
Rh1 S1 C1 C2 51.2(6) . . . . ?
C6 C1 C2 C3 7.0(8) . . . . ?
S1 C1 C2 C3 -166.5(5) . . . . ?
C6 C1 C2 C7 -167.6(6) . . . . ?
S1 C1 C2 C7 18.9(10) . . . . ?
C1 C2 C3 C4 -7.4(9) . . . . ?
C7 C2 C3 C4 168.0(6) . . . . ?
C2 C3 C4 C5 3.0(11) . . . . ?
C3 C4 C5 C6 2.0(11) . . . . ?
C4 C5 C6 C1 -2.1(11) . . . . ?
C2 C1 C6 C5 -2.7(10) . . . . ?
S1 C1 C6 C5 172.1(6) . . . . ?
C3 C2 C7 C8 157.4(6) . . . . ?
C1 C2 C7 C8 -28.0(11) . . . . ?
C3 C2 C7 C12 -24.6(8) . . . . ?
C1 C2 C7 C12 150.0(6) . . . . ?
C12 C7 C8 C9 0.4(8) . . . . ?
C2 C7 C8 C9 178.4(6) . . . . ?
C12 C7 C8 S8 -174.0(5) . . . . ?
C2 C7 C8 S8 4.0(10) . . . . ?
Rh1 S8 C8 C7 -34.0(7) . . . . ?
Rh2 S8 C8 C7 62.7(6) . . . . ?
Rh1 S8 C8 C9 151.1(3) . . . . ?
Rh2 S8 C8 C9 -112.1(4) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
S8 C8 C9 C10 174.5(5) . . . . ?
C8 C9 C10 C11 1.4(10) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C10 C11 C12 C7 0.3(10) . . . . ?
C8 C7 C12 C11 -0.1(9) . . . . ?
C2 C7 C12 C11 -178.4(6) . . . . ?
C17 C13 C14 C15 -3.2(7) . . . . ?
C18 C13 C14 C15 176.4(6) . . . . ?
Rh1 C13 C14 C15 -62.8(4) . . . . ?
C17 C13 C14 C19 -177.7(6) . . . . ?
C18 C13 C14 C19 1.9(10) . . . . ?
Rh1 C13 C14 C19 122.7(6) . . . . ?
C17 C13 C14 Rh1 59.6(4) . . . . ?
C18 C13 C14 Rh1 -120.8(6) . . . . ?
C13 C14 C15 C16 2.5(6) . . . . ?
C19 C14 C15 C16 177.1(6) . . . . ?
Rh1 C14 C15 C16 -60.6(4) . . . . ?
C13 C14 C15 C20 -173.1(5) . . . . ?
C19 C14 C15 C20 1.5(9) . . . . ?
Rh1 C14 C15 C20 123.9(5) . . . . ?
C13 C14 C15 Rh1 63.1(4) . . . . ?
C19 C14 C15 Rh1 -122.3(6) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C20 C15 C16 C17 174.7(5) . . . . ?
Rh1 C15 C16 C17 -60.8(4) . . . . ?
C14 C15 C16 C21 -179.3(6) . . . . ?
C20 C15 C16 C21 -3.9(10) . . . . ?
Rh1 C15 C16 C21 120.6(6) . . . . ?
C14 C15 C16 Rh1 60.1(4) . . . . ?
C20 C15 C16 Rh1 -124.5(6) . . . . ?
C14 C13 C17 C16 2.8(7) . . . . ?
C18 C13 C17 C16 -176.8(6) . . . . ?
Rh1 C13 C17 C16 62.8(4) . . . . ?
C14 C13 C17 C22 172.6(6) . . . . ?
C18 C13 C17 C22 -7.0(10) . . . . ?
Rh1 C13 C17 C22 -127.4(6) . . . . ?
C14 C13 C17 Rh1 -60.0(4) . . . . ?
C18 C13 C17 Rh1 120.4(6) . . . . ?
C15 C16 C17 C13 -1.3(7) . . . . ?
C21 C16 C17 C13 177.4(6) . . . . ?
Rh1 C16 C17 C13 -63.3(4) . . . . ?
C15 C16 C17 C22 -171.0(6) . . . . ?
C21 C16 C17 C22 7.7(10) . . . . ?
Rh1 C16 C17 C22 127.0(7) . . . . ?
C15 C16 C17 Rh1 62.0(4) . . . . ?
C21 C16 C17 Rh1 -119.3(6) . . . . ?
C27 C23 C24 C25 1.5(7) . . . . ?
C28 C23 C24 C25 -173.7(7) . . . . ?
Rh2 C23 C24 C25 62.0(5) . . . . ?
C27 C23 C24 C29 175.3(7) . . . . ?
C28 C23 C24 C29 0.0(12) . . . . ?
Rh2 C23 C24 C29 -124.2(8) . . . . ?
C27 C23 C24 Rh2 -60.5(5) . . . . ?
C28 C23 C24 Rh2 124.2(8) . . . . ?
C23 C24 C25 C26 -1.0(8) . . . . ?
C29 C24 C25 C26 -174.9(7) . . . . ?
Rh2 C24 C25 C26 60.6(5) . . . . ?
C23 C24 C25 C30 171.6(7) . . . . ?
C29 C24 C25 C30 -2.3(12) . . . . ?
Rh2 C24 C25 C30 -126.8(8) . . . . ?
C23 C24 C25 Rh2 -61.6(5) . . . . ?
C29 C24 C25 Rh2 124.5(7) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C30 C25 C26 C27 -172.4(7) . . . . ?
Rh2 C25 C26 C27 60.6(5) . . . . ?
C24 C25 C26 C31 179.0(7) . . . . ?
C30 C25 C26 C31 6.6(12) . . . . ?
Rh2 C25 C26 C31 -120.4(7) . . . . ?
C24 C25 C26 Rh2 -60.6(5) . . . . ?
C30 C25 C26 Rh2 127.0(8) . . . . ?
C24 C23 C27 C26 -1.5(7) . . . . ?
C28 C23 C27 C26 173.9(7) . . . . ?
Rh2 C23 C27 C26 -63.0(5) . . . . ?
C24 C23 C27 C32 -175.1(6) . . . . ?
C28 C23 C27 C32 0.2(12) . . . . ?
Rh2 C23 C27 C32 123.3(7) . . . . ?
C24 C23 C27 Rh2 61.6(5) . . . . ?
C28 C23 C27 Rh2 -123.1(8) . . . . ?
C25 C26 C27 C23 0.9(8) . . . . ?
C31 C26 C27 C23 -178.1(6) . . . . ?
Rh2 C26 C27 C23 63.3(5) . . . . ?
C25 C26 C27 C32 174.7(6) . . . . ?
C31 C26 C27 C32 -4.3(11) . . . . ?
Rh2 C26 C27 C32 -122.9(6) . . . . ?
C25 C26 C27 Rh2 -62.4(5) . . . . ?
C31 C26 C27 Rh2 118.6(7) . . . . ?
Rh2 S41 C41 C46 17.0(5) . . . . ?
Rh1 S41 C41 C46 -74.8(5) . . . . ?
Rh2 S41 C41 C42 -160.9(4) . . . . ?
Rh1 S41 C41 C42 107.3(5) . . . . ?
C46 C41 C42 C43 1.3(8) . . . . ?
S41 C41 C42 C43 179.3(4) . . . . ?
C46 C41 C42 C42 176.3(6) . . . 8_664 ?
S41 C41 C42 C42 -5.7(9) . . . 8_664 ?
C41 C42 C43 C44 -1.8(9) . . . . ?
C42 C42 C43 C44 -177.4(6) 8_664 . . . ?
C42 C43 C44 C45 1.0(10) . . . . ?
C43 C44 C45 C46 0.3(10) . . . . ?
C44 C45 C46 C41 -0.7(10) . . . . ?
C42 C41 C46 C45 -0.1(9) . . . . ?
S41 C41 C46 C45 -178.0(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_4b
_database_code_depnum_ccdc_archive 'CCDC 1410518'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-03-06
_audit_creation_method           'by CrystalStructure 4.1'

_chemical_formula_sum            'C40 H42 Ir2 S4'
_chemical_formula_moiety         'C40 H42 Ir2 S4'
_chemical_formula_weight         1035.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.8117(9)
_cell_length_b                   16.2184(13)
_cell_length_c                   10.8329(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.330(6)
_cell_angle_gamma                90.0000
_cell_volume                     1723.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12087
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      26.05
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    8.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  0.726

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

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.286
_diffrn_reflns_number            12983
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3030
_reflns_number_gt                2897
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0334
_refine_ls_wR_factor_gt          0.0329
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3030
_refine_ls_number_parameters     213
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+3.2116P] 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         0.69
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
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
Ir1 Ir 0.59477(2) 0.08255(2) 0.57313(2) 0.01301(4) Uani 1 1 d . . . . .
S1 S 0.63079(7) -0.02696(4) 0.43914(6) 0.01368(14) Uani 1 1 d . . . . .
S9 S 0.50494(8) 0.15702(4) 0.40481(6) 0.01713(15) Uani 1 1 d . . . . .
C1 C 0.7019(3) 0.00593(17) 0.2957(2) 0.0153(6) Uani 1 1 d . . . . .
C2 C 0.7718(3) -0.05737(18) 0.2395(3) 0.0195(6) Uani 1 1 d . . . . .
H2 H 0.7707 -0.1103 0.2770 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8440(3) -0.04711(19) 0.1304(3) 0.0211(7) Uani 1 1 d . . . . .
H3 H 0.8885 -0.0926 0.0930 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8499(3) 0.02898(19) 0.0782(3) 0.0220(7) Uani 1 1 d . . . . .
H4 H 0.9018 0.0369 0.0054 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7798(3) 0.09684(18) 0.1308(3) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.7839(3) 0.17353(18) 0.0686(3) 0.0210(7) Uani 1 1 d . . . . .
H6 H 0.8393 0.1799 -0.0024 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7088(3) 0.23794(18) 0.1101(3) 0.0230(7) Uani 1 1 d . . . . .
H7 H 0.7099 0.2890 0.0671 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6294(3) 0.22891(18) 0.2167(3) 0.0210(7) Uani 1 1 d . . . . .
H8 H 0.5778 0.2748 0.2445 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6231(3) 0.15632(17) 0.2829(2) 0.0157(6) Uani 1 1 d . . . . .
C10 C 0.7000(3) 0.08645(17) 0.2407(2) 0.0151(6) Uani 1 1 d . . . . .
C11 C 0.7596(3) 0.04792(18) 0.7017(3) 0.0179(6) Uani 1 1 d . . . . .
C12 C 0.8044(3) 0.11374(18) 0.6208(3) 0.0174(6) Uani 1 1 d . . . . .
C13 C 0.7218(3) 0.18450(18) 0.6446(3) 0.0213(7) Uani 1 1 d . . . . .
C14 C 0.6217(3) 0.16325(19) 0.7353(3) 0.0215(7) Uani 1 1 d . . . . .
C15 C 0.6474(3) 0.07856(19) 0.7710(3) 0.0203(7) Uani 1 1 d . . . . .
C16 C 0.8243(3) -0.03570(19) 0.7113(3) 0.0264(7) Uani 1 1 d . . . . .
H16A H 0.9087 -0.0317 0.7598 0.032 Uiso 1 1 calc R U . . .
H16B H 0.8452 -0.0562 0.6284 0.032 Uiso 1 1 calc R U . . .
H16C H 0.7614 -0.0738 0.7519 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9221(3) 0.1084(2) 0.5341(3) 0.0269(7) Uani 1 1 d . . . . .
H17A H 0.9203 0.1557 0.4778 0.032 Uiso 1 1 calc R U . . .
H17B H 0.9157 0.0572 0.4863 0.032 Uiso 1 1 calc R U . . .
H17C H 1.0076 0.1087 0.5814 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7388(4) 0.26754(18) 0.5849(3) 0.0321(8) Uani 1 1 d . . . . .
H18A H 0.6554 0.2999 0.5957 0.038 Uiso 1 1 calc R U . . .
H18B H 0.7565 0.2603 0.4966 0.038 Uiso 1 1 calc R U . . .
H18C H 0.8157 0.2965 0.6234 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5237(4) 0.2209(2) 0.7952(3) 0.0359(9) Uani 1 1 d . . . . .
H19A H 0.5669 0.2462 0.8677 0.043 Uiso 1 1 calc R U . . .
H19B H 0.4424 0.1904 0.8208 0.043 Uiso 1 1 calc R U . . .
H19C H 0.4974 0.2641 0.7365 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5728(4) 0.0323(2) 0.8685(3) 0.0331(9) Uani 1 1 d . . . . .
H20A H 0.5741 -0.0267 0.8493 0.040 Uiso 1 1 calc R U . . .
H20B H 0.4783 0.0516 0.8718 0.040 Uiso 1 1 calc R U . . .
H20C H 0.6171 0.0416 0.9487 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
Ir1 C12 2.178(3) . ?
Ir1 C11 2.201(3) . ?
Ir1 C15 2.203(3) . ?
Ir1 C14 2.205(3) . ?
Ir1 C13 2.208(3) . ?
Ir1 S1 2.3221(7) . ?
Ir1 S9 2.3541(7) . ?
Ir1 S1 2.3928(7) 3_656 ?
S1 C1 1.789(3) . ?
S1 Ir1 2.3928(7) 3_656 ?
S9 C9 1.763(3) . ?
C1 C2 1.378(4) . ?
C1 C10 1.436(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(4) . ?
C5 C10 1.438(4) . ?
C6 C7 1.356(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.438(4) . ?
C11 C15 1.426(4) . ?
C11 C12 1.451(4) . ?
C11 C16 1.501(4) . ?
C12 C13 1.430(4) . ?
C12 C17 1.495(4) . ?
C13 C14 1.434(4) . ?
C13 C18 1.504(4) . ?
C14 C15 1.449(4) . ?
C14 C19 1.493(4) . ?
C15 C20 1.491(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C12 Ir1 C11 38.71(11) . . ?
C12 Ir1 C15 63.93(11) . . ?
C11 Ir1 C15 37.79(11) . . ?
C12 Ir1 C14 64.20(11) . . ?
C11 Ir1 C14 64.11(11) . . ?
C15 Ir1 C14 38.38(11) . . ?
C12 Ir1 C13 38.04(11) . . ?
C11 Ir1 C13 63.77(11) . . ?
C15 Ir1 C13 63.39(11) . . ?
C14 Ir1 C13 37.94(11) . . ?
C12 Ir1 S1 100.30(8) . . ?
C11 Ir1 S1 94.95(8) . . ?
C15 Ir1 S1 123.38(8) . . ?
C14 Ir1 S1 159.05(8) . . ?
C13 Ir1 S1 134.78(8) . . ?
C12 Ir1 S9 114.41(8) . . ?
C11 Ir1 S9 153.06(8) . . ?
C15 Ir1 S9 148.58(8) . . ?
C14 Ir1 S9 110.79(8) . . ?
C13 Ir1 S9 95.49(8) . . ?
S1 Ir1 S9 88.04(2) . . ?
C12 Ir1 S1 166.64(8) . 3_656 ?
C11 Ir1 S1 127.95(8) . 3_656 ?
C15 Ir1 S1 104.74(8) . 3_656 ?
C14 Ir1 S1 111.99(9) . 3_656 ?
C13 Ir1 S1 145.25(8) . 3_656 ?
S1 Ir1 S1 79.70(3) . 3_656 ?
S9 Ir1 S1 78.94(3) . 3_656 ?
C1 S1 Ir1 112.13(9) . . ?
C1 S1 Ir1 115.43(10) . 3_656 ?
Ir1 S1 Ir1 100.30(3) . 3_656 ?
C9 S9 Ir1 109.40(10) . . ?
C2 C1 C10 120.0(3) . . ?
C2 C1 S1 111.0(2) . . ?
C10 C1 S1 128.9(2) . . ?
C1 C2 C3 122.9(3) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C10 120.9(3) . . ?
C4 C5 C10 120.6(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 122.9(3) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 S9 114.5(2) . . ?
C10 C9 S9 126.3(2) . . ?
C1 C10 C9 126.2(3) . . ?
C1 C10 C5 116.4(3) . . ?
C9 C10 C5 117.4(2) . . ?
C15 C11 C12 107.4(3) . . ?
C15 C11 C16 127.3(3) . . ?
C12 C11 C16 125.2(3) . . ?
C15 C11 Ir1 71.19(17) . . ?
C12 C11 Ir1 69.79(16) . . ?
C16 C11 Ir1 125.7(2) . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 C17 127.0(3) . . ?
C11 C12 C17 125.1(3) . . ?
C13 C12 Ir1 72.14(17) . . ?
C11 C12 Ir1 71.50(16) . . ?
C17 C12 Ir1 124.7(2) . . ?
C12 C13 C14 108.8(3) . . ?
C12 C13 C18 125.2(3) . . ?
C14 C13 C18 126.0(3) . . ?
C12 C13 Ir1 69.82(16) . . ?
C14 C13 Ir1 70.91(17) . . ?
C18 C13 Ir1 125.7(2) . . ?
C13 C14 C15 107.0(3) . . ?
C13 C14 C19 126.3(3) . . ?
C15 C14 C19 126.1(3) . . ?
C13 C14 Ir1 71.15(16) . . ?
C15 C14 Ir1 70.73(16) . . ?
C19 C14 Ir1 130.1(2) . . ?
C11 C15 C14 108.9(3) . . ?
C11 C15 C20 125.5(3) . . ?
C14 C15 C20 125.5(3) . . ?
C11 C15 Ir1 71.02(16) . . ?
C14 C15 Ir1 70.90(16) . . ?
C20 C15 Ir1 126.3(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?

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
Ir1 S1 C1 C2 155.76(19) . . . . ?
Ir1 S1 C1 C2 -90.2(2) 3_656 . . . ?
Ir1 S1 C1 C10 -20.7(3) . . . . ?
Ir1 S1 C1 C10 93.3(3) 3_656 . . . ?
C10 C1 C2 C3 0.8(5) . . . . ?
S1 C1 C2 C3 -176.0(3) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C3 C4 C5 C6 -176.7(3) . . . . ?
C3 C4 C5 C10 -0.3(5) . . . . ?
C4 C5 C6 C7 174.4(3) . . . . ?
C10 C5 C6 C7 -2.0(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C7 C8 C9 S9 -174.5(3) . . . . ?
Ir1 S9 C9 C8 -142.9(2) . . . . ?
Ir1 S9 C9 C10 43.7(3) . . . . ?
C2 C1 C10 C9 174.7(3) . . . . ?
S1 C1 C10 C9 -9.1(5) . . . . ?
C2 C1 C10 C5 -3.3(4) . . . . ?
S1 C1 C10 C5 172.9(2) . . . . ?
C8 C9 C10 C1 -177.9(3) . . . . ?
S9 C9 C10 C1 -4.7(4) . . . . ?
C8 C9 C10 C5 0.1(4) . . . . ?
S9 C9 C10 C5 173.2(2) . . . . ?
C6 C5 C10 C1 179.3(3) . . . . ?
C4 C5 C10 C1 3.1(4) . . . . ?
C6 C5 C10 C9 1.2(4) . . . . ?
C4 C5 C10 C9 -175.1(3) . . . . ?
C15 C11 C12 C13 1.8(3) . . . . ?
C16 C11 C12 C13 -176.5(3) . . . . ?
Ir1 C11 C12 C13 63.4(2) . . . . ?
C15 C11 C12 C17 178.5(3) . . . . ?
C16 C11 C12 C17 0.1(5) . . . . ?
Ir1 C11 C12 C17 -120.0(3) . . . . ?
C15 C11 C12 Ir1 -61.6(2) . . . . ?
C16 C11 C12 Ir1 120.1(3) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C17 C12 C13 C14 -179.1(3) . . . . ?
Ir1 C12 C13 C14 60.4(2) . . . . ?
C11 C12 C13 C18 176.9(3) . . . . ?
C17 C12 C13 C18 0.4(5) . . . . ?
Ir1 C12 C13 C18 -120.1(3) . . . . ?
C11 C12 C13 Ir1 -63.0(2) . . . . ?
C17 C12 C13 Ir1 120.5(3) . . . . ?
C12 C13 C14 C15 2.3(3) . . . . ?
C18 C13 C14 C15 -177.2(3) . . . . ?
Ir1 C13 C14 C15 62.0(2) . . . . ?
C12 C13 C14 C19 173.8(3) . . . . ?
C18 C13 C14 C19 -5.6(5) . . . . ?
Ir1 C13 C14 C19 -126.4(3) . . . . ?
C12 C13 C14 Ir1 -59.8(2) . . . . ?
C18 C13 C14 Ir1 120.8(3) . . . . ?
C12 C11 C15 C14 -0.4(3) . . . . ?
C16 C11 C15 C14 177.8(3) . . . . ?
Ir1 C11 C15 C14 -61.1(2) . . . . ?
C12 C11 C15 C20 -177.8(3) . . . . ?
C16 C11 C15 C20 0.5(5) . . . . ?
Ir1 C11 C15 C20 121.5(3) . . . . ?
C12 C11 C15 Ir1 60.7(2) . . . . ?
C16 C11 C15 Ir1 -121.0(3) . . . . ?
C13 C14 C15 C11 -1.1(3) . . . . ?
C19 C14 C15 C11 -172.7(3) . . . . ?
Ir1 C14 C15 C11 61.2(2) . . . . ?
C13 C14 C15 C20 176.2(3) . . . . ?
C19 C14 C15 C20 4.7(5) . . . . ?
Ir1 C14 C15 C20 -121.4(3) . . . . ?
C13 C14 C15 Ir1 -62.3(2) . . . . ?
C19 C14 C15 Ir1 126.1(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_4c
_database_code_depnum_ccdc_archive 'CCDC 1410519'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-07-21
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C32 H40 Cl2 Ir2 O S2'
_chemical_formula_moiety         'C32 H40 Cl2 Ir2 O S2'
_chemical_formula_weight         960.13
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.1227(16)
_cell_length_b                   13.8101(14)
_cell_length_c                   16.3080(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.803(2)
_cell_angle_gamma                90.0000
_cell_volume                     3113.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10695
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840.00
_exptl_absorpt_coefficient_mu    8.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_T_max  0.411

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

_diffrn_ambient_temperature      93
_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 5.814
_diffrn_reflns_number            41756
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         2.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
    2 DFIX restraints associated with the water hydrogen atoms were used.
;
_reflns_number_total             5686
_reflns_number_gt                5308
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0378
_refine_ls_wR_factor_gt          0.0373
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5686
_refine_ls_number_parameters     368
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0120P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
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
Ir1 Ir 0.70001(2) 0.62902(2) 0.37037(2) 0.01216(4) Uani 1 1 d . . . . .
Ir2 Ir 0.92666(2) 0.69270(2) 0.37600(2) 0.01011(4) Uani 1 1 d . . . . .
Cl1 Cl 0.83950(5) 0.53828(5) 0.33832(4) 0.01404(15) Uani 1 1 d . . . . .
Cl2 Cl 0.31136(6) 0.66486(6) 0.36953(6) 0.0315(2) Uani 1 1 d . . . . .
S1 S 0.82890(5) 0.68299(5) 0.47894(5) 0.01126(15) Uani 1 1 d . . . . .
S9 S 0.77470(5) 0.74869(5) 0.29836(4) 0.01313(15) Uani 1 1 d . . . . .
O1 O 0.2452(3) 0.8030(2) 0.2317(2) 0.0604(9) Uani 1 1 d D . . . .
H1A H 0.272(3) 0.760(3) 0.279(2) 0.073 Uiso 1 1 d D U . . .
H1B H 0.209(3) 0.852(3) 0.256(3) 0.073 Uiso 1 1 d D U . . .
C1 C 0.7951(2) 0.8041(2) 0.49858(19) 0.0123(6) Uani 1 1 d . . . . .
C2 C 0.7979(2) 0.8284(2) 0.58148(19) 0.0164(7) Uani 1 1 d . . . . .
H2 H 0.8194 0.7812 0.6236 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7701(2) 0.9206(2) 0.6058(2) 0.0194(7) Uani 1 1 d . . . . .
H3 H 0.7721 0.9348 0.6631 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7402(2) 0.9892(2) 0.5450(2) 0.0173(7) Uani 1 1 d . . . . .
C5 C 0.7375(2) 0.9649(2) 0.46070(19) 0.0147(6) Uani 1 1 d . . . . .
C6 C 0.7049(2) 1.0428(2) 0.4055(2) 0.0173(7) Uani 1 1 d . . . . .
C7 C 0.7005(2) 1.0308(2) 0.3215(2) 0.0197(7) Uani 1 1 d . . . . .
H7 H 0.6818 1.0829 0.2836 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7246(2) 0.9388(2) 0.29194(19) 0.0166(7) Uani 1 1 d . . . . .
H8 H 0.7205 0.9303 0.2335 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7537(2) 0.8613(2) 0.34527(19) 0.0130(6) Uani 1 1 d . . . . .
C10 C 0.7638(2) 0.8729(2) 0.43389(19) 0.0121(6) Uani 1 1 d . . . . .
C11 C 0.7078(3) 1.0940(2) 0.5494(2) 0.0260(8) Uani 1 1 d . . . . .
H11A H 0.7612 1.1345 0.5803 0.031 Uiso 1 1 calc R U . . .
H11B H 0.6522 1.0984 0.5776 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6785(3) 1.1268(2) 0.4568(2) 0.0255(8) Uani 1 1 d . . . . .
H12A H 0.6082 1.1403 0.4416 0.031 Uiso 1 1 calc R U . . .
H12B H 0.7142 1.1860 0.4471 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5962(2) 0.5856(2) 0.4460(2) 0.0184(7) Uani 1 1 d . . . . .
C14 C 0.5663(2) 0.6741(2) 0.3997(2) 0.0187(7) Uani 1 1 d . . . . .
C15 C 0.5488(2) 0.6514(2) 0.3115(2) 0.0198(7) Uani 1 1 d . . . . .
C16 C 0.5732(2) 0.5517(2) 0.3023(2) 0.0188(7) Uani 1 1 d . . . . .
C17 C 0.6023(2) 0.5106(2) 0.3865(2) 0.0178(7) Uani 1 1 d . . . . .
C18 C 0.6173(3) 0.5767(2) 0.5397(2) 0.0241(8) Uani 1 1 d . . . . .
H18A H 0.6607 0.6291 0.5642 0.029 Uiso 1 1 calc R U . . .
H18B H 0.6482 0.5141 0.5559 0.029 Uiso 1 1 calc R U . . .
H18C H 0.5567 0.5810 0.5600 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5428(2) 0.7687(2) 0.4375(2) 0.0248(8) Uani 1 1 d . . . . .
H19A H 0.5858 0.7776 0.4923 0.030 Uiso 1 1 calc R U . . .
H19B H 0.4755 0.7677 0.4442 0.030 Uiso 1 1 calc R U . . .
H19C H 0.5519 0.8222 0.4004 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5127(2) 0.7216(2) 0.2426(2) 0.0257(8) Uani 1 1 d . . . . .
H20A H 0.5442 0.7844 0.2563 0.031 Uiso 1 1 calc R U . . .
H20B H 0.4425 0.7290 0.2359 0.031 Uiso 1 1 calc R U . . .
H20C H 0.5277 0.6973 0.1902 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5648(2) 0.4963(2) 0.2222(2) 0.0233(8) Uani 1 1 d . . . . .
H21A H 0.6128 0.4441 0.2300 0.028 Uiso 1 1 calc R U . . .
H21B H 0.5763 0.5399 0.1778 0.028 Uiso 1 1 calc R U . . .
H21C H 0.4998 0.4685 0.2063 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6321(2) 0.4072(2) 0.4053(2) 0.0225(7) Uani 1 1 d . . . . .
H22A H 0.6809 0.3889 0.3732 0.027 Uiso 1 1 calc R U . . .
H22B H 0.5755 0.3649 0.3897 0.027 Uiso 1 1 calc R U . . .
H22C H 0.6594 0.4002 0.4653 0.027 Uiso 1 1 calc R U . . .
C23 C 1.0673(2) 0.7193(2) 0.45701(19) 0.0152(7) Uani 1 1 d . . . . .
C24 C 1.0312(2) 0.8045(2) 0.4077(2) 0.0153(7) Uani 1 1 d . . . . .
C25 C 1.0247(2) 0.7803(2) 0.3201(2) 0.0153(7) Uani 1 1 d . . . . .
C26 C 1.0509(2) 0.6808(2) 0.31520(19) 0.0130(6) Uani 1 1 d . . . . .
C27 C 1.0776(2) 0.6433(2) 0.40049(19) 0.0128(6) Uani 1 1 d . . . . .
C28 C 1.0869(2) 0.7137(3) 0.5505(2) 0.0236(8) Uani 1 1 d . . . . .
H28A H 1.0416 0.7558 0.5718 0.028 Uiso 1 1 calc R U . . .
H28B H 1.1533 0.7347 0.5732 0.028 Uiso 1 1 calc R U . . .
H28C H 1.0785 0.6467 0.5677 0.028 Uiso 1 1 calc R U . . .
C29 C 1.0146(2) 0.9033(2) 0.4411(2) 0.0230(8) Uani 1 1 d . . . . .
H29A H 0.9935 0.8965 0.4944 0.028 Uiso 1 1 calc R U . . .
H29B H 0.9646 0.9372 0.4007 0.028 Uiso 1 1 calc R U . . .
H29C H 1.0749 0.9405 0.4499 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9937(3) 0.8483(2) 0.2482(2) 0.0216(7) Uani 1 1 d . . . . .
H30A H 0.9382 0.8864 0.2574 0.026 Uiso 1 1 calc R U . . .
H30B H 0.9753 0.8112 0.1962 0.026 Uiso 1 1 calc R U . . .
H30C H 1.0473 0.8919 0.2440 0.026 Uiso 1 1 calc R U . . .
C31 C 1.0578(2) 0.6252(2) 0.23788(19) 0.0178(7) Uani 1 1 d . . . . .
H31A H 1.0418 0.5571 0.2452 0.021 Uiso 1 1 calc R U . . .
H31B H 1.1238 0.6299 0.2280 0.021 Uiso 1 1 calc R U . . .
H31C H 1.0123 0.6523 0.1898 0.021 Uiso 1 1 calc R U . . .
C32 C 1.1109(2) 0.5417(2) 0.4237(2) 0.0185(7) Uani 1 1 d . . . . .
H32A H 1.0686 0.4958 0.3877 0.022 Uiso 1 1 calc R U . . .
H32B H 1.1082 0.5296 0.4824 0.022 Uiso 1 1 calc R U . . .
H32C H 1.1775 0.5337 0.4161 0.022 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
Ir1 C14 2.134(3) . ?
Ir1 C15 2.177(3) . ?
Ir1 C16 2.183(3) . ?
Ir1 C13 2.184(3) . ?
Ir1 C17 2.190(3) . ?
Ir1 S1 2.3844(7) . ?
Ir1 S9 2.3936(8) . ?
Ir1 Cl1 2.4791(8) . ?
Ir2 C24 2.126(3) . ?
Ir2 C25 2.176(3) . ?
Ir2 C23 2.179(3) . ?
Ir2 C26 2.191(3) . ?
Ir2 C27 2.196(3) . ?
Ir2 S1 2.3854(8) . ?
Ir2 S9 2.3865(7) . ?
Ir2 Cl1 2.4762(7) . ?
S1 C1 1.786(3) . ?
S9 C9 1.784(3) . ?
O1 H1A 0.981(5) . ?
O1 H1B 0.981(5) . ?
C1 C2 1.386(4) . ?
C1 C10 1.422(4) . ?
C2 C3 1.412(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C4 C11 1.523(4) . ?
C5 C6 1.417(4) . ?
C5 C10 1.418(4) . ?
C6 C7 1.369(5) . ?
C6 C12 1.520(4) . ?
C7 C8 1.424(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.432(4) . ?
C11 C12 1.550(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C17 1.434(4) . ?
C13 C14 1.453(4) . ?
C13 C18 1.500(5) . ?
C14 C15 1.444(5) . ?
C14 C19 1.509(4) . ?
C15 C16 1.435(4) . ?
C15 C20 1.492(4) . ?
C16 C17 1.464(4) . ?
C16 C21 1.499(4) . ?
C17 C22 1.504(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C27 1.424(4) . ?
C23 C24 1.458(4) . ?
C23 C28 1.494(4) . ?
C24 C25 1.452(4) . ?
C24 C29 1.505(4) . ?
C25 C26 1.430(4) . ?
C25 C30 1.495(4) . ?
C26 C27 1.459(4) . ?
C26 C31 1.496(4) . ?
C27 C32 1.503(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C14 Ir1 C15 39.13(12) . . ?
C14 Ir1 C16 65.50(12) . . ?
C15 Ir1 C16 38.43(11) . . ?
C14 Ir1 C13 39.30(12) . . ?
C15 Ir1 C13 64.97(13) . . ?
C16 Ir1 C13 64.99(12) . . ?
C14 Ir1 C17 65.33(12) . . ?
C15 Ir1 C17 64.77(12) . . ?
C16 Ir1 C17 39.13(12) . . ?
C13 Ir1 C17 38.27(11) . . ?
C14 Ir1 S1 108.56(9) . . ?
C15 Ir1 S1 144.50(9) . . ?
C16 Ir1 S1 162.30(9) . . ?
C13 Ir1 S1 99.51(9) . . ?
C17 Ir1 S1 123.25(9) . . ?
C14 Ir1 S9 114.05(9) . . ?
C15 Ir1 S9 100.15(9) . . ?
C16 Ir1 S9 119.09(9) . . ?
C13 Ir1 S9 151.71(9) . . ?
C17 Ir1 S9 157.85(9) . . ?
S1 Ir1 S9 78.60(3) . . ?
C14 Ir1 Cl1 166.60(8) . . ?
C15 Ir1 Cl1 136.79(9) . . ?
C16 Ir1 Cl1 104.49(9) . . ?
C13 Ir1 Cl1 129.40(9) . . ?
C17 Ir1 Cl1 101.27(8) . . ?
S1 Ir1 Cl1 78.21(3) . . ?
S9 Ir1 Cl1 78.27(3) . . ?
C24 Ir2 C25 39.44(12) . . ?
C24 Ir2 C23 39.56(11) . . ?
C25 Ir2 C23 65.24(12) . . ?
C24 Ir2 C26 65.43(11) . . ?
C25 Ir2 C26 38.24(10) . . ?
C23 Ir2 C26 64.68(12) . . ?
C24 Ir2 C27 65.25(11) . . ?
C25 Ir2 C27 64.61(11) . . ?
C23 Ir2 C27 37.98(11) . . ?
C26 Ir2 C27 38.86(11) . . ?
C24 Ir2 S1 110.05(9) . . ?
C25 Ir2 S1 146.74(8) . . ?
C23 Ir2 S1 99.77(9) . . ?
C26 Ir2 S1 161.19(8) . . ?
C27 Ir2 S1 122.33(8) . . ?
C24 Ir2 S9 113.45(8) . . ?
C25 Ir2 S9 100.25(8) . . ?
C23 Ir2 S9 151.16(8) . . ?
C26 Ir2 S9 120.05(8) . . ?
C27 Ir2 S9 158.66(8) . . ?
S1 Ir2 S9 78.73(3) . . ?
C24 Ir2 Cl1 166.23(8) . . ?
C25 Ir2 Cl1 134.58(8) . . ?
C23 Ir2 Cl1 129.83(8) . . ?
C26 Ir2 Cl1 103.07(8) . . ?
C27 Ir2 Cl1 101.10(8) . . ?
S1 Ir2 Cl1 78.25(2) . . ?
S9 Ir2 Cl1 78.46(2) . . ?
Ir2 Cl1 Ir1 83.59(2) . . ?
C1 S1 Ir1 103.56(10) . . ?
C1 S1 Ir2 106.74(11) . . ?
Ir1 S1 Ir2 87.64(3) . . ?
C9 S9 Ir2 105.37(10) . . ?
C9 S9 Ir1 105.24(11) . . ?
Ir2 S9 Ir1 87.40(2) . . ?
H1A O1 H1B 105(4) . . ?
C2 C1 C10 120.3(3) . . ?
C2 C1 S1 116.5(2) . . ?
C10 C1 S1 123.2(2) . . ?
C1 C2 C3 122.5(3) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C11 132.3(3) . . ?
C5 C4 C11 108.9(3) . . ?
C4 C5 C6 112.3(3) . . ?
C4 C5 C10 123.9(3) . . ?
C6 C5 C10 123.8(3) . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 C12 132.6(3) . . ?
C5 C6 C12 108.3(3) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 S9 117.2(2) . . ?
C10 C9 S9 122.6(2) . . ?
C5 C10 C1 115.6(3) . . ?
C5 C10 C9 115.7(3) . . ?
C1 C10 C9 128.7(3) . . ?
C4 C11 C12 104.8(3) . . ?
C4 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C4 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C6 C12 C11 105.4(3) . . ?
C6 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C6 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C17 C13 C14 107.9(3) . . ?
C17 C13 C18 127.1(3) . . ?
C14 C13 C18 125.0(3) . . ?
C17 C13 Ir1 71.07(18) . . ?
C14 C13 Ir1 68.48(18) . . ?
C18 C13 Ir1 125.5(2) . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 C19 126.0(3) . . ?
C13 C14 C19 125.5(3) . . ?
C15 C14 Ir1 72.02(18) . . ?
C13 C14 Ir1 72.22(18) . . ?
C19 C14 Ir1 128.5(2) . . ?
C16 C15 C14 108.5(3) . . ?
C16 C15 C20 126.7(3) . . ?
C14 C15 C20 124.9(3) . . ?
C16 C15 Ir1 71.02(17) . . ?
C14 C15 Ir1 68.84(17) . . ?
C20 C15 Ir1 125.3(2) . . ?
C15 C16 C17 107.5(3) . . ?
C15 C16 C21 127.1(3) . . ?
C17 C16 C21 125.2(3) . . ?
C15 C16 Ir1 70.55(17) . . ?
C17 C16 Ir1 70.69(17) . . ?
C21 C16 Ir1 127.2(2) . . ?
C13 C17 C16 108.1(3) . . ?
C13 C17 C22 127.0(3) . . ?
C16 C17 C22 124.9(3) . . ?
C13 C17 Ir1 70.66(17) . . ?
C16 C17 Ir1 70.18(17) . . ?
C22 C17 Ir1 125.2(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C27 C23 C24 108.0(3) . . ?
C27 C23 C28 126.9(3) . . ?
C24 C23 C28 125.2(3) . . ?
C27 C23 Ir2 71.64(17) . . ?
C24 C23 Ir2 68.23(16) . . ?
C28 C23 Ir2 124.4(2) . . ?
C25 C24 C23 107.6(3) . . ?
C25 C24 C29 125.6(3) . . ?
C23 C24 C29 126.5(3) . . ?
C25 C24 Ir2 72.14(16) . . ?
C23 C24 Ir2 72.21(16) . . ?
C29 C24 Ir2 126.5(2) . . ?
C26 C25 C24 108.1(3) . . ?
C26 C25 C30 126.7(3) . . ?
C24 C25 C30 125.2(3) . . ?
C26 C25 Ir2 71.46(17) . . ?
C24 C25 Ir2 68.42(17) . . ?
C30 C25 Ir2 124.6(2) . . ?
C25 C26 C27 107.9(3) . . ?
C25 C26 C31 127.0(3) . . ?
C27 C26 C31 125.0(3) . . ?
C25 C26 Ir2 70.30(17) . . ?
C27 C26 Ir2 70.75(17) . . ?
C31 C26 Ir2 128.0(2) . . ?
C23 C27 C26 108.4(3) . . ?
C23 C27 C32 126.4(3) . . ?
C26 C27 C32 125.2(3) . . ?
C23 C27 Ir2 70.39(17) . . ?
C26 C27 Ir2 70.39(17) . . ?
C32 C27 Ir2 125.3(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Ir1 S1 C1 C2 130.2(2) . . . . ?
Ir2 S1 C1 C2 -138.2(2) . . . . ?
Ir1 S1 C1 C10 -48.0(3) . . . . ?
Ir2 S1 C1 C10 43.6(3) . . . . ?
C10 C1 C2 C3 0.3(5) . . . . ?
S1 C1 C2 C3 -177.9(2) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C11 -178.7(3) . . . . ?
C3 C4 C5 C6 179.8(3) . . . . ?
C11 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 C10 0.1(5) . . . . ?
C11 C4 C5 C10 179.6(3) . . . . ?
C4 C5 C6 C7 178.5(3) . . . . ?
C10 C5 C6 C7 -1.8(5) . . . . ?
C4 C5 C6 C12 -2.9(4) . . . . ?
C10 C5 C6 C12 176.8(3) . . . . ?
C5 C6 C7 C8 2.9(5) . . . . ?
C12 C6 C7 C8 -175.3(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C7 C8 C9 C10 -2.2(5) . . . . ?
C7 C8 C9 S9 176.5(2) . . . . ?
Ir2 S9 C9 C8 132.6(2) . . . . ?
Ir1 S9 C9 C8 -135.9(2) . . . . ?
Ir2 S9 C9 C10 -48.8(3) . . . . ?
Ir1 S9 C9 C10 42.7(3) . . . . ?
C4 C5 C10 C1 -0.6(4) . . . . ?
C6 C5 C10 C1 179.7(3) . . . . ?
C4 C5 C10 C9 178.4(3) . . . . ?
C6 C5 C10 C9 -1.3(4) . . . . ?
C2 C1 C10 C5 0.4(4) . . . . ?
S1 C1 C10 C5 178.5(2) . . . . ?
C2 C1 C10 C9 -178.4(3) . . . . ?
S1 C1 C10 C9 -0.3(5) . . . . ?
C8 C9 C10 C5 3.2(4) . . . . ?
S9 C9 C10 C5 -175.4(2) . . . . ?
C8 C9 C10 C1 -178.0(3) . . . . ?
S9 C9 C10 C1 3.4(5) . . . . ?
C3 C4 C11 C12 -176.7(3) . . . . ?
C5 C4 C11 C12 3.9(4) . . . . ?
C7 C6 C12 C11 -176.5(4) . . . . ?
C5 C6 C12 C11 5.1(4) . . . . ?
C4 C11 C12 C6 -5.4(4) . . . . ?
C17 C13 C14 C15 3.2(3) . . . . ?
C18 C13 C14 C15 -177.3(3) . . . . ?
Ir1 C13 C14 C15 63.6(2) . . . . ?
C17 C13 C14 C19 174.6(3) . . . . ?
C18 C13 C14 C19 -6.0(5) . . . . ?
Ir1 C13 C14 C19 -125.0(3) . . . . ?
C17 C13 C14 Ir1 -60.4(2) . . . . ?
C18 C13 C14 Ir1 119.1(3) . . . . ?
C13 C14 C15 C16 -3.5(4) . . . . ?
C19 C14 C15 C16 -174.8(3) . . . . ?
Ir1 C14 C15 C16 60.2(2) . . . . ?
C13 C14 C15 C20 177.2(3) . . . . ?
C19 C14 C15 C20 5.9(5) . . . . ?
Ir1 C14 C15 C20 -119.1(3) . . . . ?
C13 C14 C15 Ir1 -63.8(2) . . . . ?
C19 C14 C15 Ir1 125.0(3) . . . . ?
C14 C15 C16 C17 2.5(4) . . . . ?
C20 C15 C16 C17 -178.2(3) . . . . ?
Ir1 C15 C16 C17 61.4(2) . . . . ?
C14 C15 C16 C21 178.7(3) . . . . ?
C20 C15 C16 C21 -2.0(5) . . . . ?
Ir1 C15 C16 C21 -122.4(3) . . . . ?
C14 C15 C16 Ir1 -58.9(2) . . . . ?
C20 C15 C16 Ir1 120.4(3) . . . . ?
C14 C13 C17 C16 -1.7(3) . . . . ?
C18 C13 C17 C16 178.8(3) . . . . ?
Ir1 C13 C17 C16 -60.5(2) . . . . ?
C14 C13 C17 C22 178.9(3) . . . . ?
C18 C13 C17 C22 -0.6(5) . . . . ?
Ir1 C13 C17 C22 120.1(3) . . . . ?
C14 C13 C17 Ir1 58.8(2) . . . . ?
C18 C13 C17 Ir1 -120.7(3) . . . . ?
C15 C16 C17 C13 -0.5(3) . . . . ?
C21 C16 C17 C13 -176.8(3) . . . . ?
Ir1 C16 C17 C13 60.8(2) . . . . ?
C15 C16 C17 C22 179.0(3) . . . . ?
C21 C16 C17 C22 2.7(5) . . . . ?
Ir1 C16 C17 C22 -119.8(3) . . . . ?
C15 C16 C17 Ir1 -61.3(2) . . . . ?
C21 C16 C17 Ir1 122.4(3) . . . . ?
C27 C23 C24 C25 -3.0(3) . . . . ?
C28 C23 C24 C25 178.5(3) . . . . ?
Ir2 C23 C24 C25 -63.9(2) . . . . ?
C27 C23 C24 C29 -176.4(3) . . . . ?
C28 C23 C24 C29 5.1(5) . . . . ?
Ir2 C23 C24 C29 122.7(3) . . . . ?
C27 C23 C24 Ir2 60.9(2) . . . . ?
C28 C23 C24 Ir2 -117.6(3) . . . . ?
C23 C24 C25 C26 3.3(3) . . . . ?
C29 C24 C25 C26 176.7(3) . . . . ?
Ir2 C24 C25 C26 -60.7(2) . . . . ?
C23 C24 C25 C30 -178.1(3) . . . . ?
C29 C24 C25 C30 -4.6(5) . . . . ?
Ir2 C24 C25 C30 117.9(3) . . . . ?
C23 C24 C25 Ir2 64.0(2) . . . . ?
C29 C24 C25 Ir2 -122.6(3) . . . . ?
C24 C25 C26 C27 -2.3(3) . . . . ?
C30 C25 C26 C27 179.1(3) . . . . ?
Ir2 C25 C26 C27 -61.1(2) . . . . ?
C24 C25 C26 C31 -177.8(3) . . . . ?
C30 C25 C26 C31 3.5(5) . . . . ?
Ir2 C25 C26 C31 123.3(3) . . . . ?
C24 C25 C26 Ir2 58.8(2) . . . . ?
C30 C25 C26 Ir2 -119.8(3) . . . . ?
C24 C23 C27 C26 1.6(3) . . . . ?
C28 C23 C27 C26 -179.9(3) . . . . ?
Ir2 C23 C27 C26 60.4(2) . . . . ?
C24 C23 C27 C32 -178.7(3) . . . . ?
C28 C23 C27 C32 -0.2(5) . . . . ?
Ir2 C23 C27 C32 -119.9(3) . . . . ?
C24 C23 C27 Ir2 -58.8(2) . . . . ?
C28 C23 C27 Ir2 119.7(3) . . . . ?
C25 C26 C27 C23 0.4(3) . . . . ?
C31 C26 C27 C23 176.1(3) . . . . ?
Ir2 C26 C27 C23 -60.4(2) . . . . ?
C25 C26 C27 C32 -179.3(3) . . . . ?
C31 C26 C27 C32 -3.6(5) . . . . ?
Ir2 C26 C27 C32 119.9(3) . . . . ?
C25 C26 C27 Ir2 60.8(2) . . . . ?
C31 C26 C27 Ir2 -123.5(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_5b
_database_code_depnum_ccdc_archive 'CCDC 1410520'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT223_5b                  
;
PROBLEM: Large Solvent/Anion H    Ueq(max)/Ueq(min) .....       10.0 Ratio 
RESPONSE: Disordered solvent issues.
;
_vrf_PLAT411_5b                  
;
PROBLEM: Short Inter H...H Contact  H6     ..  H34A    ..       1.66 Ang.  
RESPONSE: Disordered solvent issues.
;
_vrf_PLAT413_5b                  
;
PROBLEM: Short Inter XH3 .. XHn     H26A   ..  H31B    ..       1.65 Ang.  
RESPONSE: Disordered solvent issues.
;
_vrf_PLAT971_5b                  
;
PROBLEM: Check Calcd Residual Density  0.76A From     C35       7.81 eA-3  
RESPONSE: Disordered solvent issues.
;
# end Validation Reply Form
_audit_creation_date             2015-05-18
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C34 H46 Cl2 O Rh2 S2'
_chemical_formula_moiety         'C34 H46 Cl2 O Rh2 S2'
_chemical_formula_weight         811.57
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.9847(18)
_cell_length_b                   13.890(3)
_cell_length_c                   26.472(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.359(4)
_cell_angle_gamma                90.0000
_cell_volume                     3294.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8686
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      27.60
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656.00
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.961

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

_diffrn_ambient_temperature      93
_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 5.814
_diffrn_reflns_number            25854
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
    Restraints were used for the highly disordered solvent.
;
_reflns_number_total             5928
_reflns_number_gt                5221
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.2096
_refine_ls_number_restraints     58
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5928
_refine_ls_number_parameters     391
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1259P)²+89.8842P] 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         7.74
_refine_diff_density_min         -2.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
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)
;
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 0.20891(7) 0.55591(4) 0.60982(2) 0.0133(2) Uani 1 1 d . . . . .
Rh2 Rh 0.20690(7) 0.32824(5) 0.63406(2) 0.0157(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3504(3) 0.42123(16) 0.57442(9) 0.0249(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3400(13) 0.0469(7) 0.4282(5) 0.096(3) Uani 0.5 1 d . . P . .
Cl3 Cl 0.3816(13) 0.8841(7) 0.5034(4) 0.092(3) Uani 0.5 1 d . . P . .
S1 S 0.0171(2) 0.43845(14) 0.60337(7) 0.0154(4) Uani 1 1 d . . . . .
S9 S 0.2652(2) 0.46569(15) 0.68550(8) 0.0167(4) Uani 1 1 d . . . . .
O33 O 0.2202(9) 0.9030(12) 0.5733(5) 0.127(4) Uani 1 1 d D U . . .
C1 C -0.0961(10) 0.4576(6) 0.6551(3) 0.0179(17) Uani 1 1 d . . . . .
C2 C -0.2463(10) 0.4564(7) 0.6411(4) 0.026(2) Uani 1 1 d . . . . .
H2 H -0.2807 0.4504 0.6065 0.031 Uiso 1 1 calc R U . . .
C3 C -0.3519(11) 0.4642(8) 0.6796(5) 0.037(3) Uani 1 1 d . . . . .
H3 H -0.4561 0.4632 0.6701 0.044 Uiso 1 1 calc R U . . .
C4 C -0.3031(12) 0.4728(7) 0.7284(5) 0.035(3) Uani 1 1 d . . . . .
H4 H -0.3739 0.4782 0.7532 0.042 Uiso 1 1 calc R U . . .
C5 C -0.1472(12) 0.4741(6) 0.7445(4) 0.027(2) Uani 1 1 d . . . . .
C6 C -0.1016(15) 0.4773(8) 0.7962(4) 0.038(3) Uani 1 1 d . . . . .
H6 H -0.1744 0.4804 0.8204 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0465(15) 0.4759(7) 0.8124(3) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.0758 0.4746 0.8476 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1553(13) 0.4764(7) 0.7772(3) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.2579 0.4798 0.7887 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1139(10) 0.4718(6) 0.7247(3) 0.0181(17) Uani 1 1 d . . . . .
C10 C -0.0396(10) 0.4695(6) 0.7070(3) 0.0177(17) Uani 1 1 d . . . . .
C11 C 0.2562(10) 0.7003(6) 0.6384(3) 0.0167(17) Uani 1 1 d . . . . .
C12 C 0.1019(10) 0.6908(6) 0.6191(3) 0.0178(17) Uani 1 1 d . . . . .
C13 C 0.0985(10) 0.6714(6) 0.5651(3) 0.0167(17) Uani 1 1 d . . . . .
C14 C 0.2496(10) 0.6640(6) 0.5524(3) 0.0172(17) Uani 1 1 d . . . . .
C15 C 0.3486(10) 0.6819(6) 0.5980(3) 0.0195(18) Uani 1 1 d . . . . .
C16 C 0.3091(11) 0.7242(7) 0.6919(3) 0.027(2) Uani 1 1 d . . . . .
H16A H 0.3369 0.7924 0.6942 0.033 Uiso 1 1 calc R U . . .
H16B H 0.3961 0.6844 0.7024 0.033 Uiso 1 1 calc R U . . .
H16C H 0.2290 0.7114 0.7141 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0320(10) 0.7103(7) 0.6472(3) 0.0225(18) Uani 1 1 d . . . . .
H17A H -0.1168 0.6732 0.6321 0.027 Uiso 1 1 calc R U . . .
H17B H -0.0557 0.7791 0.6453 0.027 Uiso 1 1 calc R U . . .
H17C H -0.0117 0.6914 0.6827 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0413(10) 0.6607(7) 0.5308(4) 0.026(2) Uani 1 1 d . . . . .
H18A H -0.0161 0.6353 0.4980 0.031 Uiso 1 1 calc R U . . .
H18B H -0.0896 0.7236 0.5259 0.031 Uiso 1 1 calc R U . . .
H18C H -0.1095 0.6162 0.5461 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3019(12) 0.6428(8) 0.5005(3) 0.029(2) Uani 1 1 d . . . . .
H19A H 0.3201 0.7036 0.4832 0.034 Uiso 1 1 calc R U . . .
H19B H 0.2250 0.6060 0.4807 0.034 Uiso 1 1 calc R U . . .
H19C H 0.3945 0.6053 0.5042 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5161(11) 0.6852(7) 0.5995(4) 0.029(2) Uani 1 1 d . . . . .
H20A H 0.5584 0.6599 0.6320 0.035 Uiso 1 1 calc R U . . .
H20B H 0.5487 0.7519 0.5955 0.035 Uiso 1 1 calc R U . . .
H20C H 0.5503 0.6459 0.5719 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0928(11) 0.1921(6) 0.6192(3) 0.0213(18) Uani 1 1 d . . . . .
C22 C 0.0978(10) 0.2173(6) 0.6725(3) 0.0193(17) Uani 1 1 d . . . . .
C23 C 0.2530(10) 0.2195(6) 0.6916(3) 0.0221(19) Uani 1 1 d . . . . .
C24 C 0.3416(12) 0.2001(6) 0.6502(4) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.2424(12) 0.1816(6) 0.6058(4) 0.027(2) Uani 1 1 d . . . . .
C26 C -0.0453(13) 0.1787(8) 0.5857(4) 0.033(2) Uani 1 1 d . . . . .
H26A H -0.0774 0.1114 0.5872 0.040 Uiso 1 1 calc R U . . .
H26B H -0.0259 0.1952 0.5509 0.040 Uiso 1 1 calc R U . . .
H26C H -0.1239 0.2206 0.5971 0.040 Uiso 1 1 calc R U . . .
C27 C -0.0356(11) 0.2283(7) 0.7032(4) 0.0244(19) Uani 1 1 d . . . . .
H27A H -0.0530 0.1678 0.7209 0.029 Uiso 1 1 calc R U . . .
H27B H -0.1237 0.2442 0.6807 0.029 Uiso 1 1 calc R U . . .
H27C H -0.0168 0.2799 0.7281 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3064(13) 0.2404(8) 0.7463(4) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.4008 0.2760 0.7473 0.039 Uiso 1 1 calc R U . . .
H28B H 0.3215 0.1796 0.7648 0.039 Uiso 1 1 calc R U . . .
H28C H 0.2314 0.2791 0.7621 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5118(13) 0.1979(8) 0.6539(6) 0.046(3) Uani 1 1 d . . . . .
H29A H 0.5466 0.1323 0.6617 0.055 Uiso 1 1 calc R U . . .
H29B H 0.5507 0.2417 0.6807 0.055 Uiso 1 1 calc R U . . .
H29C H 0.5477 0.2183 0.6215 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2945(16) 0.1545(7) 0.5551(4) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.2106 0.1584 0.5293 0.050 Uiso 1 1 calc R U . . .
H30B H 0.3335 0.0886 0.5566 0.050 Uiso 1 1 calc R U . . .
H30C H 0.3735 0.1988 0.5464 0.050 Uiso 1 1 calc R U . . .
C31 C 0.044(2) 1.0238(7) 0.5489(9) 0.112(5) Uani 1 1 d D U . . .
H31A H 0.0986 1.0433 0.5198 0.135 Uiso 1 1 calc R U . . .
H31B H 0.0836 1.0589 0.5791 0.135 Uiso 1 1 calc R U . . .
H31C H -0.0620 1.0385 0.5420 0.135 Uiso 1 1 calc R U . . .
C32 C 0.0636(7) 0.9180(5) 0.5575(2) 0.0017(12) Uani 1 1 d D U . . .
H32A H 0.0000 0.8957 0.5842 0.002 Uiso 1 1 calc R U . . .
H32B H 0.0356 0.8819 0.5260 0.002 Uiso 1 1 calc R U . . .
C34 C 0.2471(16) 0.930(2) 0.6258(5) 0.135(6) Uani 1 1 d D U . . .
H34A H 0.2078 0.8804 0.6481 0.162 Uiso 1 1 calc R U . . .
H34B H 0.1984 0.9923 0.6324 0.162 Uiso 1 1 calc R U . . .
C35 C 0.4139(17) 0.9385(18) 0.6353(8) 0.111(6) Uani 1 1 d D U . . .
H35A H 0.4396 1.0033 0.6477 0.133 Uiso 0.5 1 calc R U P . .
H35B H 0.4609 0.9267 0.6036 0.133 Uiso 1 1 calc R U . . .
H35C H 0.4498 0.8909 0.6607 0.133 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 C12 2.129(8) . ?
Rh1 C11 2.174(8) . ?
Rh1 C13 2.187(8) . ?
Rh1 C15 2.190(8) . ?
Rh1 C14 2.186(8) . ?
Rh1 S1 2.370(2) . ?
Rh1 S9 2.384(2) . ?
Rh1 Cl1 2.485(2) . ?
Rh2 C22 2.127(9) . ?
Rh2 C24 2.177(9) . ?
Rh2 C23 2.164(9) . ?
Rh2 C21 2.173(9) . ?
Rh2 C25 2.201(9) . ?
Rh2 S9 2.380(2) . ?
Rh2 S1 2.388(2) . ?
Rh2 Cl1 2.476(2) . ?
S1 C1 1.786(9) . ?
S9 C9 1.774(9) . ?
O33 C34 1.442(5) . ?
O33 C32 1.452(5) . ?
C1 C2 1.372(13) . ?
C1 C10 1.437(12) . ?
C2 C3 1.447(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.340(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.433(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(15) . ?
C5 C10 1.439(12) . ?
C6 C7 1.366(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(13) . ?
C11 C15 1.427(12) . ?
C11 C12 1.447(12) . ?
C11 C16 1.496(12) . ?
C12 C13 1.451(12) . ?
C12 C17 1.486(12) . ?
C13 C14 1.427(12) . ?
C13 C18 1.500(12) . ?
C14 C15 1.464(13) . ?
C14 C19 1.515(12) . ?
C15 C20 1.502(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C25 1.423(14) . ?
C21 C22 1.453(12) . ?
C21 C26 1.479(14) . ?
C22 C23 1.447(13) . ?
C22 C27 1.506(12) . ?
C23 C24 1.429(14) . ?
C23 C28 1.517(13) . ?
C24 C25 1.444(15) . ?
C24 C29 1.525(15) . ?
C25 C30 1.502(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.495(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C35 1.505(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C12 Rh1 C11 39.3(3) . . ?
C12 Rh1 C13 39.3(3) . . ?
C11 Rh1 C13 65.1(3) . . ?
C12 Rh1 C15 65.3(3) . . ?
C11 Rh1 C15 38.2(3) . . ?
C13 Rh1 C15 65.0(3) . . ?
C12 Rh1 C14 64.9(3) . . ?
C11 Rh1 C14 64.5(3) . . ?
C13 Rh1 C14 38.1(3) . . ?
C15 Rh1 C14 39.1(3) . . ?
C12 Rh1 S1 106.4(2) . . ?
C11 Rh1 S1 141.4(2) . . ?
C13 Rh1 S1 99.7(2) . . ?
C15 Rh1 S1 164.0(2) . . ?
C14 Rh1 S1 125.6(2) . . ?
C12 Rh1 S9 115.8(2) . . ?
C11 Rh1 S9 99.7(2) . . ?
C13 Rh1 S9 154.0(2) . . ?
C15 Rh1 S9 116.9(2) . . ?
C14 Rh1 S9 155.3(2) . . ?
S1 Rh1 S9 78.79(7) . . ?
C12 Rh1 Cl1 162.7(2) . . ?
C11 Rh1 Cl1 137.2(2) . . ?
C13 Rh1 Cl1 124.9(2) . . ?
C15 Rh1 Cl1 103.4(2) . . ?
C14 Rh1 Cl1 97.9(2) . . ?
S1 Rh1 Cl1 81.07(8) . . ?
S9 Rh1 Cl1 80.75(8) . . ?
C22 Rh2 C24 65.4(4) . . ?
C22 Rh2 C23 39.4(3) . . ?
C24 Rh2 C23 38.4(4) . . ?
C22 Rh2 C21 39.5(3) . . ?
C24 Rh2 C21 64.6(4) . . ?
C23 Rh2 C21 65.3(3) . . ?
C22 Rh2 C25 64.9(3) . . ?
C24 Rh2 C25 38.5(4) . . ?
C23 Rh2 C25 64.4(4) . . ?
C21 Rh2 C25 38.0(4) . . ?
C22 Rh2 S9 113.4(2) . . ?
C24 Rh2 S9 116.6(3) . . ?
C23 Rh2 S9 97.8(3) . . ?
C21 Rh2 S9 151.9(2) . . ?
C25 Rh2 S9 154.9(3) . . ?
C22 Rh2 S1 106.5(2) . . ?
C24 Rh2 S1 164.4(3) . . ?
C23 Rh2 S1 141.4(3) . . ?
C21 Rh2 S1 100.4(3) . . ?
C25 Rh2 S1 126.6(3) . . ?
S9 Rh2 S1 78.52(7) . . ?
C22 Rh2 Cl1 164.6(2) . . ?
C24 Rh2 Cl1 104.1(3) . . ?
C23 Rh2 Cl1 137.1(3) . . ?
C21 Rh2 Cl1 126.8(2) . . ?
C25 Rh2 Cl1 99.8(2) . . ?
S9 Rh2 Cl1 81.01(8) . . ?
S1 Rh2 Cl1 80.90(8) . . ?
Rh2 Cl1 Rh1 81.14(7) . . ?
C1 S1 Rh1 107.2(3) . . ?
C1 S1 Rh2 105.6(3) . . ?
Rh1 S1 Rh2 85.41(7) . . ?
C9 S9 Rh2 103.2(3) . . ?
C9 S9 Rh1 110.1(3) . . ?
Rh2 S9 Rh1 85.27(7) . . ?
C34 O33 C32 109.2(7) . . ?
C2 C1 C10 121.9(9) . . ?
C2 C1 S1 113.4(7) . . ?
C10 C1 S1 124.7(7) . . ?
C1 C2 C3 119.6(9) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.1(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.9(9) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C10 121.0(10) . . ?
C6 C5 C4 119.8(10) . . ?
C10 C5 C4 119.2(10) . . ?
C7 C6 C5 120.7(10) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.3(9) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.6(10) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.1(9) . . ?
C8 C9 S9 114.9(8) . . ?
C10 C9 S9 124.9(6) . . ?
C9 C10 C1 125.5(8) . . ?
C9 C10 C5 117.2(8) . . ?
C1 C10 C5 117.2(9) . . ?
C15 C11 C12 108.4(8) . . ?
C15 C11 C16 126.0(8) . . ?
C12 C11 C16 125.6(8) . . ?
C15 C11 Rh1 71.5(5) . . ?
C12 C11 Rh1 68.7(5) . . ?
C16 C11 Rh1 125.0(6) . . ?
C13 C12 C11 108.2(8) . . ?
C13 C12 C17 124.7(8) . . ?
C11 C12 C17 126.6(8) . . ?
C13 C12 Rh1 72.5(5) . . ?
C11 C12 Rh1 72.0(5) . . ?
C17 C12 Rh1 127.4(6) . . ?
C14 C13 C12 107.2(7) . . ?
C14 C13 C18 128.1(8) . . ?
C12 C13 C18 124.6(8) . . ?
C14 C13 Rh1 70.9(5) . . ?
C12 C13 Rh1 68.2(5) . . ?
C18 C13 Rh1 125.4(6) . . ?
C13 C14 C15 108.9(7) . . ?
C13 C14 C19 126.5(8) . . ?
C15 C14 C19 124.7(8) . . ?
C13 C14 Rh1 71.0(5) . . ?
C15 C14 Rh1 70.6(5) . . ?
C19 C14 Rh1 125.3(6) . . ?
C11 C15 C14 107.2(8) . . ?
C11 C15 C20 127.8(8) . . ?
C14 C15 C20 124.9(8) . . ?
C11 C15 Rh1 70.3(5) . . ?
C14 C15 Rh1 70.3(5) . . ?
C20 C15 Rh1 127.1(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C25 C21 C22 107.8(8) . . ?
C25 C21 C26 127.1(9) . . ?
C22 C21 C26 125.1(9) . . ?
C25 C21 Rh2 72.1(5) . . ?
C22 C21 Rh2 68.5(5) . . ?
C26 C21 Rh2 125.5(7) . . ?
C21 C22 C23 107.6(8) . . ?
C21 C22 C27 125.6(8) . . ?
C23 C22 C27 126.5(8) . . ?
C21 C22 Rh2 72.0(5) . . ?
C23 C22 Rh2 71.7(5) . . ?
C27 C22 Rh2 126.9(6) . . ?
C24 C23 C22 107.8(8) . . ?
C24 C23 C28 127.9(9) . . ?
C22 C23 C28 124.3(9) . . ?
C24 C23 Rh2 71.3(5) . . ?
C22 C23 Rh2 68.9(5) . . ?
C28 C23 Rh2 124.6(7) . . ?
C23 C24 C25 108.2(9) . . ?
C23 C24 C29 124.7(10) . . ?
C25 C24 C29 127.0(10) . . ?
C23 C24 Rh2 70.3(5) . . ?
C25 C24 Rh2 71.7(5) . . ?
C29 C24 Rh2 124.7(7) . . ?
C21 C25 C24 108.4(8) . . ?
C21 C25 C30 127.7(10) . . ?
C24 C25 C30 123.8(10) . . ?
C21 C25 Rh2 69.9(5) . . ?
C24 C25 Rh2 69.8(5) . . ?
C30 C25 Rh2 126.8(7) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.2 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O33 C32 C31 106.5(7) . . ?
O33 C32 H32A 110.2 . . ?
C31 C32 H32A 110.2 . . ?
O33 C32 H32B 110.3 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 108.6 . . ?
O33 C34 C35 105.8(7) . . ?
O33 C34 H34A 110.2 . . ?
C35 C34 H34A 110.5 . . ?
O33 C34 H34B 110.9 . . ?
C35 C34 H34B 110.7 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.6 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Rh1 S1 C1 C2 133.7(6) . . . . ?
Rh2 S1 C1 C2 -136.3(6) . . . . ?
Rh1 S1 C1 C10 -48.7(8) . . . . ?
Rh2 S1 C1 C10 41.2(8) . . . . ?
C10 C1 C2 C3 -1.9(14) . . . . ?
S1 C1 C2 C3 175.7(7) . . . . ?
C1 C2 C3 C4 0.1(16) . . . . ?
C2 C3 C4 C5 -0.3(16) . . . . ?
C3 C4 C5 C6 -176.1(10) . . . . ?
C3 C4 C5 C10 2.3(15) . . . . ?
C10 C5 C6 C7 -0.1(15) . . . . ?
C4 C5 C6 C7 178.2(10) . . . . ?
C5 C6 C7 C8 3.4(16) . . . . ?
C6 C7 C8 C9 -4.2(15) . . . . ?
C7 C8 C9 C10 1.8(14) . . . . ?
C7 C8 C9 S9 -176.3(7) . . . . ?
Rh2 S9 C9 C8 127.1(6) . . . . ?
Rh1 S9 C9 C8 -143.2(6) . . . . ?
Rh2 S9 C9 C10 -50.9(8) . . . . ?
Rh1 S9 C9 C10 38.8(8) . . . . ?
C8 C9 C10 C1 -175.1(8) . . . . ?
S9 C9 C10 C1 2.9(13) . . . . ?
C8 C9 C10 C5 1.3(13) . . . . ?
S9 C9 C10 C5 179.3(6) . . . . ?
C2 C1 C10 C9 -179.9(9) . . . . ?
S1 C1 C10 C9 2.8(13) . . . . ?
C2 C1 C10 C5 3.8(13) . . . . ?
S1 C1 C10 C5 -173.6(6) . . . . ?
C6 C5 C10 C9 -2.2(13) . . . . ?
C4 C5 C10 C9 179.5(9) . . . . ?
C6 C5 C10 C1 174.5(8) . . . . ?
C4 C5 C10 C1 -3.8(13) . . . . ?
C15 C11 C12 C13 -3.1(9) . . . . ?
C16 C11 C12 C13 177.6(8) . . . . ?
Rh1 C11 C12 C13 -63.9(6) . . . . ?
C15 C11 C12 C17 -175.5(8) . . . . ?
C16 C11 C12 C17 5.2(14) . . . . ?
Rh1 C11 C12 C17 123.7(9) . . . . ?
C15 C11 C12 Rh1 60.8(6) . . . . ?
C16 C11 C12 Rh1 -118.5(9) . . . . ?
C11 C12 C13 C14 3.1(9) . . . . ?
C17 C12 C13 C14 175.7(8) . . . . ?
Rh1 C12 C13 C14 -60.5(6) . . . . ?
C11 C12 C13 C18 -177.5(8) . . . . ?
C17 C12 C13 C18 -5.0(14) . . . . ?
Rh1 C12 C13 C18 118.8(8) . . . . ?
C11 C12 C13 Rh1 63.6(6) . . . . ?
C17 C12 C13 Rh1 -123.8(9) . . . . ?
C12 C13 C14 C15 -1.9(9) . . . . ?
C18 C13 C14 C15 178.7(8) . . . . ?
Rh1 C13 C14 C15 -60.7(6) . . . . ?
C12 C13 C14 C19 179.1(8) . . . . ?
C18 C13 C14 C19 -0.2(14) . . . . ?
Rh1 C13 C14 C19 120.3(9) . . . . ?
C12 C13 C14 Rh1 58.8(6) . . . . ?
C18 C13 C14 Rh1 -120.5(9) . . . . ?
C12 C11 C15 C14 1.9(9) . . . . ?
C16 C11 C15 C14 -178.8(8) . . . . ?
Rh1 C11 C15 C14 60.9(6) . . . . ?
C12 C11 C15 C20 178.7(8) . . . . ?
C16 C11 C15 C20 -2.0(14) . . . . ?
Rh1 C11 C15 C20 -122.3(9) . . . . ?
C12 C11 C15 Rh1 -59.0(6) . . . . ?
C16 C11 C15 Rh1 120.3(9) . . . . ?
C13 C14 C15 C11 0.0(9) . . . . ?
C19 C14 C15 C11 179.0(8) . . . . ?
Rh1 C14 C15 C11 -60.9(6) . . . . ?
C13 C14 C15 C20 -176.9(8) . . . . ?
C19 C14 C15 C20 2.1(14) . . . . ?
Rh1 C14 C15 C20 122.2(9) . . . . ?
C13 C14 C15 Rh1 61.0(6) . . . . ?
C19 C14 C15 Rh1 -120.1(9) . . . . ?
C25 C21 C22 C23 -1.5(10) . . . . ?
C26 C21 C22 C23 177.7(8) . . . . ?
Rh2 C21 C22 C23 -63.2(6) . . . . ?
C25 C21 C22 C27 -175.4(8) . . . . ?
C26 C21 C22 C27 3.8(14) . . . . ?
Rh2 C21 C22 C27 122.9(9) . . . . ?
C25 C21 C22 Rh2 61.7(6) . . . . ?
C26 C21 C22 Rh2 -119.1(9) . . . . ?
C21 C22 C23 C24 2.5(10) . . . . ?
C27 C22 C23 C24 176.3(8) . . . . ?
Rh2 C22 C23 C24 -61.0(6) . . . . ?
C21 C22 C23 C28 -178.3(8) . . . . ?
C27 C22 C23 C28 -4.5(14) . . . . ?
Rh2 C22 C23 C28 118.3(9) . . . . ?
C21 C22 C23 Rh2 63.4(6) . . . . ?
C27 C22 C23 Rh2 -122.7(9) . . . . ?
C22 C23 C24 C25 -2.5(10) . . . . ?
C28 C23 C24 C25 178.3(9) . . . . ?
Rh2 C23 C24 C25 -62.0(6) . . . . ?
C22 C23 C24 C29 178.6(9) . . . . ?
C28 C23 C24 C29 -0.6(15) . . . . ?
Rh2 C23 C24 C29 119.1(9) . . . . ?
C22 C23 C24 Rh2 59.5(6) . . . . ?
C28 C23 C24 Rh2 -119.7(10) . . . . ?
C22 C21 C25 C24 -0.1(10) . . . . ?
C26 C21 C25 C24 -179.2(9) . . . . ?
Rh2 C21 C25 C24 59.4(6) . . . . ?
C22 C21 C25 C30 178.9(9) . . . . ?
C26 C21 C25 C30 -0.2(15) . . . . ?
Rh2 C21 C25 C30 -121.6(10) . . . . ?
C22 C21 C25 Rh2 -59.5(6) . . . . ?
C26 C21 C25 Rh2 121.4(9) . . . . ?
C23 C24 C25 C21 1.6(10) . . . . ?
C29 C24 C25 C21 -179.5(9) . . . . ?
Rh2 C24 C25 C21 -59.5(6) . . . . ?
C23 C24 C25 C30 -177.4(8) . . . . ?
C29 C24 C25 C30 1.4(15) . . . . ?
Rh2 C24 C25 C30 121.5(9) . . . . ?
C23 C24 C25 Rh2 61.1(6) . . . . ?
C29 C24 C25 Rh2 -120.0(10) . . . . ?
C34 O33 C32 C31 78(2) . . . . ?
C32 O33 C34 C35 -165.1(17) . . . . ?

#==============================================================================
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1410521'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-05-18
_audit_creation_method           'by CrystalStructure 4.1'

# start Validation Reply Form
_vrf_PLAT213_6b                  
;
PROBLEM: Atom C12             has ADP max/min Ratio .....        6.4 prolat
RESPONSE: Poorly ordered cp*.
;
_vrf_PLAT242_6b                  
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....         C9 Check 
RESPONSE:  Poorly ordered cp*.
;
_vrf_PLAT971_6b                  
;
PROBLEM: Check Calcd Residual Density  1.98A From     Cl5       6.02 eA-3  
RESPONSE: Disordered solvent.
;


_chemical_formula_sum            'C33 H39 Cl11 Ir2 S2'
_chemical_formula_moiety         'C33 H39 Cl11 Ir2 S2'
_chemical_formula_weight         1274.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_space_group_IT_number           62
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2+X,-1/2-Y,-1/2-Z
7 -X,-1/2+Y,-Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.8938(14)
_cell_length_b                   11.8801(9)
_cell_length_c                   21.7865(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4372.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13341
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440.00
_exptl_absorpt_coefficient_mu    6.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.709

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

_diffrn_ambient_temperature      93
_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 5.814
_diffrn_reflns_number            58051
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4196
_reflns_number_gt                3832
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2747
_refine_ls_wR_factor_gt          0.2458
_refine_ls_number_restraints     72
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4196
_refine_ls_number_parameters     245
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1681P)²+106.8838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         5.98
_refine_diff_density_min         -2.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
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
Ir1 Ir 0.40409(4) 0.7500 0.48797(4) 0.0402(3) Uani 1 2 d S T P . .
Ir2 Ir 0.42179(5) 0.7500 0.33683(4) 0.0476(3) Uani 1 2 d S T P . .
Cl1 Cl 0.5201(3) 0.7500 0.4195(3) 0.0665(17) Uani 1 2 d S T P . .
Cl2 Cl 0.8022(5) 0.7500 0.5973(3) 0.0749(19) Uani 1 2 d S T P . .
Cl3 Cl 0.7158(3) 0.7500 0.4256(4) 0.0714(18) Uani 1 2 d S T P . .
Cl4 Cl 0.8636(3) 0.8718(5) 0.4189(3) 0.0761(14) Uani 1 1 d . . . . .
Cl5 Cl 0.6615(7) 0.1255(11) 0.2685(5) 0.165(4) Uani 1 1 d . U . . .
Cl6 Cl 0.8004(11) 0.2500 0.2682(7) 0.162(5) Uani 1 2 d S TU P . .
Cl7 Cl 0.4638(19) 0.2500 0.1655(13) 0.264(9) Uani 1 2 d S TU P . .
Cl8 Cl 0.4624(7) 0.3667(9) 0.0534(5) 0.147(3) Uani 1 1 d . U . . .
S1 S 0.3637(2) 0.8753(3) 0.40840(19) 0.0459(9) Uani 1 1 d . . . . .
C1 C 0.2600(9) 0.8570(15) 0.4028(7) 0.052(4) Uani 1 1 d . . . . .
C2 C 0.2162(13) 0.9532(19) 0.4005(8) 0.071(6) Uani 1 1 d . . . . .
H2 H 0.2426 1.0238 0.4012 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1351(15) 0.951(3) 0.3973(11) 0.097(9) Uani 1 1 d . . . . .
H3 H 0.1063 1.0198 0.3963 0.116 Uiso 1 1 calc R U . . .
C4 C 0.0982(12) 0.858(3) 0.3956(12) 0.096(9) Uani 1 1 d . . . . .
H4 H 0.0420 0.8580 0.3939 0.115 Uiso 1 1 calc R U . . .
C5 C 0.1400(16) 0.7500 0.3963(13) 0.085(11) Uani 1 2 d S T P . .
C6 C 0.2210(14) 0.7500 0.4020(11) 0.057(6) Uani 1 2 d S T P . .
C7 C 0.3251(19) 0.7500 0.5607(17) 0.117(16) Uani 1 2 d S T P . .
C8 C 0.3658(18) 0.843(2) 0.5659(13) 0.097(7) Uani 1 1 d . U . . .
C9 C 0.4461(17) 0.809(2) 0.5734(12) 0.091(7) Uani 1 1 d . U . . .
C10 C 0.240(3) 0.7500 0.553(3) 0.30(7) Uani 1 2 d S T P . .
H10A H 0.2151 0.7742 0.5917 0.361 Uiso 0.5 1 calc R U P . .
H10B H 0.2221 0.6739 0.5431 0.361 Uiso 0.5 1 calc R U P . .
H10C H 0.2253 0.8019 0.5203 0.361 Uiso 0.5 1 calc R U P . .
C11 C 0.318(8) 0.959(6) 0.563(3) 0.44(8) Uani 1 1 d . . . . .
C12 C 0.514(7) 0.864(13) 0.5820(15) 0.63(15) Uani 1 1 d . . . . .
C13 C 0.364(2) 0.7500 0.2529(15) 0.083(8) Uani 1 2 d S TU P . .
C14 C 0.4271(14) 0.845(2) 0.2539(11) 0.082(6) Uani 1 1 d . U . . .
C15 C 0.4955(19) 0.796(2) 0.2621(13) 0.115(9) Uani 1 1 d . U . . .
C16 C 0.274(4) 0.7500 0.241(3) 0.179(12) Uani 1 2 d S TU P . .
C17 C 0.395(4) 0.970(6) 0.251(3) 0.232(12) Uani 1 1 d . U . . .
C18 C 0.575(3) 0.863(5) 0.262(2) 0.180(11) Uani 1 1 d . U . . .
C19 C 0.8142(12) 0.7500 0.4469(11) 0.048(5) Uani 1 2 d S T P . .
H19 H 0.8173 0.7500 0.4927 0.058 Uiso 1 2 calc R U P . .
C20 C 0.699(3) 0.2500 0.246(2) 0.104(12) Uani 1 2 d S T P . .
H20 H 0.6983 0.2500 0.1998 0.125 Uiso 1 2 calc R U P . .
C21 C 0.4994(17) 0.2500 0.0944(16) 0.087(10) Uani 1 2 d S T P . .
H21 H 0.5586 0.2500 0.0947 0.104 Uiso 1 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
Ir1 C7 2.07(3) . ?
Ir1 C8 2.12(3) 3_565 ?
Ir1 C8 2.12(3) . ?
Ir1 C9 2.11(3) . ?
Ir1 C9 2.11(3) 3_565 ?
Ir1 S1 2.384(4) . ?
Ir1 S1 2.384(4) 3_565 ?
Ir1 Cl1 2.464(6) . ?
Ir2 C13 2.07(3) . ?
Ir2 C14 2.13(2) 3_565 ?
Ir2 C14 2.13(2) . ?
Ir2 C15 2.12(3) . ?
Ir2 C15 2.12(3) 3_565 ?
Ir2 S1 2.368(4) 3_565 ?
Ir2 S1 2.368(4) . ?
Ir2 Cl1 2.450(6) . ?
Cl3 C19 1.73(2) . ?
Cl4 C19 1.777(14) . ?
Cl5 C20 1.68(2) . ?
Cl6 C20 1.78(5) . ?
Cl7 C21 1.66(4) . ?
Cl8 C21 1.76(2) . ?
S1 C1 1.771(17) . ?
C1 C2 1.36(2) . ?
C1 C6 1.43(2) . ?
C2 C3 1.37(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.27(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.46(3) . ?
C4 H4 0.9500 . ?
C5 C4 1.46(3) 3_565 ?
C5 C6 1.37(4) . ?
C6 C1 1.43(2) 3_565 ?
C7 C8 1.30(3) 3_565 ?
C7 C8 1.30(3) . ?
C7 C10 1.45(6) . ?
C8 C9 1.42(4) . ?
C8 C11 1.60(6) . ?
C9 C12 1.33(11) . ?
C9 C9 1.41(5) 3_565 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C16 1.55(8) . ?
C13 C14 1.55(3) . ?
C13 C14 1.55(3) 3_565 ?
C14 C15 1.31(4) . ?
C14 C17 1.58(7) . ?
C15 C15 1.08(6) 3_565 ?
C15 C18 1.57(5) . ?
C19 Cl4 1.777(14) 3_565 ?
C19 H19 1.0000 . ?
C20 Cl5 1.68(2) 3 ?
C20 H20 1.0000 . ?
C21 Cl8 1.76(2) 3 ?
C21 H21 1.0000 . ?

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
C7 Ir1 C8 36.1(9) . 3_565 ?
C7 Ir1 C8 36.1(9) . . ?
C8 Ir1 C8 62.4(16) 3_565 . ?
C7 Ir1 C9 62.8(13) . . ?
C8 Ir1 C9 64.6(11) 3_565 . ?
C8 Ir1 C9 39.2(11) . . ?
C7 Ir1 C9 62.8(13) . 3_565 ?
C8 Ir1 C9 39.2(11) 3_565 3_565 ?
C8 Ir1 C9 64.6(11) . 3_565 ?
C9 Ir1 C9 39.0(15) . 3_565 ?
C7 Ir1 S1 111.8(8) . . ?
C8 Ir1 S1 144.8(8) 3_565 . ?
C8 Ir1 S1 99.8(8) . . ?
C9 Ir1 S1 121.9(7) . . ?
C9 Ir1 S1 160.9(8) 3_565 . ?
C7 Ir1 S1 111.8(8) . 3_565 ?
C8 Ir1 S1 99.8(8) 3_565 3_565 ?
C8 Ir1 S1 144.8(8) . 3_565 ?
C9 Ir1 S1 160.9(8) . 3_565 ?
C9 Ir1 S1 121.9(7) 3_565 3_565 ?
S1 Ir1 S1 77.24(19) . 3_565 ?
C7 Ir1 Cl1 167.4(11) . . ?
C8 Ir1 Cl1 136.6(8) 3_565 . ?
C8 Ir1 Cl1 136.6(8) . . ?
C9 Ir1 Cl1 105.4(8) . . ?
C9 Ir1 Cl1 105.4(8) 3_565 . ?
S1 Ir1 Cl1 77.70(15) . . ?
S1 Ir1 Cl1 77.70(15) 3_565 . ?
C13 Ir2 C14 43.3(9) . 3_565 ?
C13 Ir2 C14 43.3(9) . . ?
C14 Ir2 C14 63.7(13) 3_565 . ?
C13 Ir2 C15 66.4(12) . . ?
C14 Ir2 C15 57.2(10) 3_565 . ?
C14 Ir2 C15 35.8(9) . . ?
C13 Ir2 C15 66.4(12) . 3_565 ?
C14 Ir2 C15 35.8(9) 3_565 3_565 ?
C14 Ir2 C15 57.2(10) . 3_565 ?
C15 Ir2 C15 29.5(15) . 3_565 ?
C13 Ir2 S1 112.6(7) . 3_565 ?
C14 Ir2 S1 104.1(7) 3_565 3_565 ?
C14 Ir2 S1 155.2(7) . 3_565 ?
C15 Ir2 S1 155.4(8) . 3_565 ?
C15 Ir2 S1 126.1(8) 3_565 3_565 ?
C13 Ir2 S1 112.6(7) . . ?
C14 Ir2 S1 155.2(7) 3_565 . ?
C14 Ir2 S1 104.1(7) . . ?
C15 Ir2 S1 126.1(8) . . ?
C15 Ir2 S1 155.4(8) 3_565 . ?
S1 Ir2 S1 77.87(18) 3_565 . ?
C13 Ir2 Cl1 165.5(10) . . ?
C14 Ir2 Cl1 126.5(7) 3_565 . ?
C14 Ir2 Cl1 126.5(7) . . ?
C15 Ir2 Cl1 99.6(8) . . ?
C15 Ir2 Cl1 99.6(8) 3_565 . ?
S1 Ir2 Cl1 78.28(14) 3_565 . ?
S1 Ir2 Cl1 78.28(14) . . ?
Ir1 Cl1 Ir2 84.58(17) . . ?
C1 S1 Ir2 106.7(6) . . ?
C1 S1 Ir1 104.9(6) . . ?
Ir2 S1 Ir1 88.17(12) . . ?
C2 C1 C6 119.6(17) . . ?
C2 C1 S1 115.9(16) . . ?
C6 C1 S1 124.4(13) . . ?
C1 C2 C3 122(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 121.7(19) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C4 122(3) . 3_565 ?
C4 C5 C6 118.9(15) . . ?
C4 C5 C6 118.9(15) 3_565 . ?
C5 C6 C1 117.3(10) . 3_565 ?
C5 C6 C1 117.3(10) . . ?
C1 C6 C1 125(2) 3_565 . ?
C8 C7 C8 115(4) 3_565 . ?
C8 C7 C10 122.3(18) 3_565 . ?
C8 C7 C10 122.3(18) . . ?
C8 C7 Ir1 74.1(17) 3_565 . ?
C8 C7 Ir1 74.1(17) . . ?
C10 C7 Ir1 124(3) . . ?
C7 C8 C9 106(3) . . ?
C7 C8 C11 117(6) . . ?
C9 C8 C11 136(6) . . ?
C7 C8 Ir1 69.8(18) . . ?
C9 C8 Ir1 70.0(16) . . ?
C11 C8 Ir1 124(3) . . ?
C8 C9 C12 135(8) . . ?
C8 C9 C9 106.1(16) . 3_565 ?
C12 C9 C9 119(7) . 3_565 ?
C8 C9 Ir1 70.8(16) . . ?
C12 C9 Ir1 125(3) . . ?
C9 C9 Ir1 70.5(7) 3_565 . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C13 C14 132.9(14) . . ?
C16 C13 C14 132.9(14) . 3_565 ?
C14 C13 C14 93(3) . 3_565 ?
C16 C13 Ir2 128(3) . . ?
C14 C13 Ir2 70.3(15) . . ?
C14 C13 Ir2 70.3(15) 3_565 . ?
C15 C14 C17 136(3) . . ?
C15 C14 C13 107(2) . . ?
C17 C14 C13 117(3) . . ?
C15 C14 Ir2 71.7(17) . . ?
C17 C14 Ir2 121(3) . . ?
C13 C14 Ir2 66.4(15) . . ?
C15 C15 C14 116.5(17) 3_565 . ?
C15 C15 C18 121(2) 3_565 . ?
C14 C15 C18 122(3) . . ?
C15 C15 Ir2 75.2(8) 3_565 . ?
C14 C15 Ir2 72.5(17) . . ?
C18 C15 Ir2 129(3) . . ?
Cl3 C19 Cl4 111.1(8) . 3_565 ?
Cl3 C19 Cl4 111.1(8) . . ?
Cl4 C19 Cl4 109.0(13) 3_565 . ?
Cl3 C19 H19 108.5 . . ?
Cl4 C19 H19 108.5 3_565 . ?
Cl4 C19 H19 108.5 . . ?
Cl5 C20 Cl5 123(3) 3 . ?
Cl5 C20 Cl6 106.4(18) 3 . ?
Cl5 C20 Cl6 106.4(18) . . ?
Cl5 C20 H20 106.8 3 . ?
Cl5 C20 H20 106.8 . . ?
Cl6 C20 H20 106.8 . . ?
Cl7 C21 Cl8 110.2(15) . 3 ?
Cl7 C21 Cl8 110.2(15) . . ?
Cl8 C21 Cl8 103.6(17) 3 . ?
Cl7 C21 H21 110.9 . . ?
Cl8 C21 H21 110.9 3 . ?
Cl8 C21 H21 110.9 . . ?

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
Ir2 S1 C1 C2 -134.4(13) . . . . ?
Ir1 S1 C1 C2 133.0(13) . . . . ?
Ir2 S1 C1 C6 47.1(17) . . . . ?
Ir1 S1 C1 C6 -45.5(17) . . . . ?
C6 C1 C2 C3 0(3) . . . . ?
S1 C1 C2 C3 -178.8(16) . . . . ?
C1 C2 C3 C4 -1(4) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C3 C4 C5 C4 178.8(19) . . . 3_565 ?
C3 C4 C5 C6 3(4) . . . . ?
C4 C5 C6 C1 180(2) . . . 3_565 ?
C4 C5 C6 C1 4(4) 3_565 . . 3_565 ?
C4 C5 C6 C1 -4(4) . . . . ?
C4 C5 C6 C1 -180(2) 3_565 . . . ?
C2 C1 C6 C5 3(3) . . . . ?
S1 C1 C6 C5 -178.9(18) . . . . ?
C2 C1 C6 C1 178.5(16) . . . 3_565 ?
S1 C1 C6 C1 -3(3) . . . 3_565 ?
C8 C7 C8 C9 2(5) 3_565 . . . ?
C10 C7 C8 C9 179(4) . . . . ?
Ir1 C7 C8 C9 -61(2) . . . . ?
C8 C7 C8 C11 -178(3) 3_565 . . . ?
C10 C7 C8 C11 -1(6) . . . . ?
Ir1 C7 C8 C11 119(4) . . . . ?
C8 C7 C8 Ir1 63(3) 3_565 . . . ?
C10 C7 C8 Ir1 -120(4) . . . . ?
C7 C8 C9 C12 -178(4) . . . . ?
C11 C8 C9 C12 2(7) . . . . ?
Ir1 C8 C9 C12 121(4) . . . . ?
C7 C8 C9 C9 -1(3) . . . 3_565 ?
C11 C8 C9 C9 179(5) . . . 3_565 ?
Ir1 C8 C9 C9 -62.1(7) . . . 3_565 ?
C7 C8 C9 Ir1 61(2) . . . . ?
C11 C8 C9 Ir1 -119(5) . . . . ?
C16 C13 C14 C15 -175(5) . . . . ?
C14 C13 C14 C15 -7(3) 3_565 . . . ?
Ir2 C13 C14 C15 61(2) . . . . ?
C16 C13 C14 C17 10(6) . . . . ?
C14 C13 C14 C17 178(3) 3_565 . . . ?
Ir2 C13 C14 C17 -114(3) . . . . ?
C16 C13 C14 Ir2 124(5) . . . . ?
C14 C13 C14 Ir2 -67.8(16) 3_565 . . . ?
C17 C14 C15 C15 178(4) . . . 3_565 ?
C13 C14 C15 C15 5(2) . . . 3_565 ?
Ir2 C14 C15 C15 62.9(9) . . . 3_565 ?
C17 C14 C15 C18 -10(6) . . . . ?
C13 C14 C15 C18 177(3) . . . . ?
Ir2 C14 C15 C18 -126(3) . . . . ?
C17 C14 C15 Ir2 116(5) . . . . ?
C13 C14 C15 Ir2 -57.4(18) . . . . ?

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


