# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_tonouchi_120928_2
_database_code_depnum_ccdc_archive 'CCDC 1536658'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C83.50 H51 Cl12 N4 O16 Rh4 S8'
_chemical_formula_moiety         'C83.50 H51 Cl12 N4 O16 Rh4 S8'
_chemical_formula_weight         2459.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.4069(13)
_cell_length_b                   14.0950(17)
_cell_length_c                   15.263(2)
_cell_angle_alpha                86.244(3)
_cell_angle_beta                 85.165(3)
_cell_angle_gamma                85.393(4)
_cell_volume                     2219.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8208
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.09
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220.00
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      97
_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 7.314
_diffrn_reflns_number            15005
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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             7626
_reflns_number_gt                6995
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1333
_refine_ls_number_restraints     100
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7626
_refine_ls_number_parameters     604
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0723P)²+13.1698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.620
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.94108(3) 0.43691(2) 0.53653(2) 0.00993(12) Uani 1.0 2 d . . .
Rh2 Rh 0.97106(3) 0.02799(3) 0.92772(2) 0.01089(12) Uani 1.0 2 d . . .
Cl1 Cl 0.83780(15) 0.66056(11) 0.21187(9) 0.0321(4) Uani 1.0 2 d . . .
Cl2 Cl 0.59118(14) 0.65710(11) 0.61594(11) 0.0271(4) Uani 0.9000 2 d . . .
Cl3 Cl 1.066(2) 0.7183(13) 0.7045(11) 0.045(4) Uani 0.1000 2 d . . .
Cl4 Cl 0.56934(14) 0.02046(10) 1.13816(10) 0.0303(4) Uani 1.0 2 d . . .
Cl5 Cl 1.0374(3) 0.33573(15) 1.01391(17) 0.0509(6) Uani 0.8000 2 d . . .
Cl6 Cl 0.9448(11) 0.3370(7) 0.9686(7) 0.0532(10) Uani 0.2000 2 d . . .
Cl7 Cl 0.8413(4) 0.3475(3) 0.8363(3) 0.0812(10) Uani 0.7500 2 d . . .
Cl8 Cl 0.6239(4) 0.4996(3) 0.9109(3) 0.1138(11) Uani 1.0 2 d . . .
Cl9 Cl 0.8598(16) 0.5726(9) 0.8857(8) 0.103(4) Uani 0.2500 2 d . . .
S1 S 0.75127(15) -0.14762(11) 0.48407(9) 0.0280(4) Uani 1.0 2 d . . .
S2 S 0.71999(16) -0.00426(11) 0.33861(10) 0.0296(4) Uani 1.0 2 d . . .
S3 S 0.62767(15) 0.01306(12) 0.62279(10) 0.0315(4) Uani 1.0 2 d . . .
S4 S 0.60128(16) 0.15056(11) 0.47075(10) 0.0315(4) Uani 1.0 2 d . . .
O1 O 0.7982(4) 0.4722(3) 0.4548(3) 0.0159(7) Uani 1.0 2 d . . .
O2 O 0.9077(4) 0.5922(3) 0.3873(3) 0.0162(8) Uani 1.0 2 d . . .
O3 O 0.8554(4) 0.5345(3) 0.6213(3) 0.0159(7) Uani 1.0 2 d . . .
O4 O 0.9675(4) 0.6524(3) 0.5514(3) 0.0171(8) Uani 1.0 2 d . . .
O5 O 0.8063(4) -0.0414(3) 0.9532(2) 0.0147(7) Uani 1.0 2 d . . .
O6 O 0.8578(4) -0.0923(3) 1.0906(2) 0.0156(7) Uani 1.0 2 d . . .
O7 O 0.8850(4) 0.1469(3) 0.9828(3) 0.0189(8) Uani 1.0 2 d . . .
O8 O 0.9367(4) 0.0936(3) 1.1188(3) 0.0178(8) Uani 1.0 2 d . . .
N1 N 0.8517(4) 0.3067(3) 0.5959(3) 0.0147(9) Uani 1.0 2 d . . .
N2 N 0.9150(4) 0.0762(3) 0.7950(3) 0.0159(9) Uani 1.0 2 d . . .
C1 C 0.8100(5) 0.5439(4) 0.4002(4) 0.0146(10) Uani 1.0 2 d . . .
C2 C 0.6939(5) 0.5753(4) 0.3507(4) 0.0167(10) Uani 1.0 2 d . . .
C3 C 0.6960(6) 0.6320(4) 0.2720(4) 0.0230(12) Uani 1.0 2 d . . .
C4 C 0.5826(7) 0.6628(5) 0.2338(4) 0.0313(14) Uani 1.0 2 d . . .
C5 C 0.4656(7) 0.6374(5) 0.2734(5) 0.0360(15) Uani 1.0 2 d . . .
C6 C 0.4600(6) 0.5801(5) 0.3506(5) 0.0335(15) Uani 1.0 2 d . . .
C7 C 0.5741(6) 0.5490(4) 0.3877(4) 0.0251(12) Uani 1.0 2 d . . .
C8 C 0.8865(5) 0.6197(4) 0.6097(3) 0.0134(10) Uani 1.0 2 d . . .
C9 C 0.8237(5) 0.6911(4) 0.6709(3) 0.0139(10) Uani 1.0 2 d . . .
C10 C 0.6913(5) 0.7134(4) 0.6793(4) 0.0185(11) Uani 1.0 2 d . . .
C11 C 0.6367(6) 0.7829(4) 0.7345(4) 0.0240(12) Uani 1.0 2 d . . .
C12 C 0.7160(6) 0.8305(4) 0.7818(4) 0.0213(12) Uani 1.0 2 d . . .
C13 C 0.8482(6) 0.8094(4) 0.7754(4) 0.0207(11) Uani 1.0 2 d . . .
C14 C 0.9031(5) 0.7403(4) 0.7192(4) 0.0182(11) Uani 1.0 2 d . . .
C15 C 0.7840(5) -0.0838(4) 1.0285(4) 0.0157(10) Uani 1.0 2 d . . .
C16 C 0.6584(5) -0.1292(4) 1.0419(4) 0.0179(11) Uani 1.0 2 d . . .
C17 C 0.5527(5) -0.0857(4) 1.0892(4) 0.0199(11) Uani 1.0 2 d . . .
C18 C 0.4316(6) -0.1239(5) 1.0971(4) 0.0280(13) Uani 1.0 2 d . . .
C19 C 0.4189(6) -0.2071(5) 1.0572(4) 0.0325(15) Uani 1.0 2 d . . .
C20 C 0.5217(7) -0.2523(5) 1.0108(5) 0.0341(15) Uani 1.0 2 d . . .
C21 C 0.6423(6) -0.2130(4) 1.0023(4) 0.0231(12) Uani 1.0 2 d . . .
C22 C 0.8889(5) 0.1554(4) 1.0648(4) 0.0167(11) Uani 1.0 2 d . . .
C23 C 0.8323(8) 0.2468(6) 1.1005(6) 0.0512(11) Uani 1.0 2 d . . .
C24 C 0.8828(9) 0.3335(6) 1.0752(6) 0.0544(10) Uani 1.0 2 d . . .
C25 C 0.8291(9) 0.4197(6) 1.1062(6) 0.0597(12) Uani 1.0 2 d . . .
C26 C 0.7177(9) 0.4162(7) 1.1643(7) 0.0633(12) Uani 1.0 2 d . . .
C27 C 0.6704(10) 0.3350(6) 1.1903(7) 0.0653(12) Uani 1.0 2 d . . .
C28 C 0.7295(9) 0.2475(6) 1.1611(7) 0.0602(12) Uani 1.0 2 d . . .
C29 C 0.8761(5) 0.2270(4) 0.6115(3) 0.0121(10) Uani 1.0 2 d . . .
C30 C 0.9094(5) 0.1288(4) 0.6312(3) 0.0126(10) Uani 1.0 2 d . . .
C31 C 0.9105(5) 0.1001(4) 0.7219(3) 0.0121(10) Uani 1.0 2 d . . .
C32 C 0.9535(5) 0.0642(4) 0.5653(4) 0.0151(10) Uani 1.0 2 d . . .
C33 C 0.9646(5) 0.0947(4) 0.4743(4) 0.0167(11) Uani 1.0 2 d . . .
C34 C 0.9901(5) -0.0330(4) 0.5883(4) 0.0169(11) Uani 1.0 2 d . . .
C35 C 0.7925(6) -0.1830(5) 0.3782(4) 0.0274(13) Uani 1.0 2 d . . .
C36 C 0.7771(6) -0.1175(5) 0.3118(4) 0.0255(12) Uani 1.0 2 d . . .
C37 C 0.7007(6) -0.0316(5) 0.4520(4) 0.0260(12) Uani 1.0 2 d . . .
C38 C 0.6504(6) 0.0354(5) 0.5087(4) 0.0290(13) Uani 1.0 2 d . . .
C39 C 0.5605(6) 0.1259(5) 0.6433(5) 0.0334(14) Uani 1.0 2 d . . .
C40 C 0.5494(6) 0.1890(5) 0.5745(5) 0.0346(15) Uani 1.0 2 d . . .
C41 C 0.8413(16) 0.4644(13) 0.8352(11) 0.0879(13) Uani 0.7500 2 d . . .
C42 C 0.7348(13) 0.5163(10) 0.8403(9) 0.0948(15) Uani 1.0 2 d . . .
H4 H 0.5856 0.7014 0.1804 0.0376 Uiso 1.0 2 calc R . .
H5 H 0.3879 0.6594 0.2476 0.0432 Uiso 1.0 2 calc R . .
H6 H 0.3792 0.5623 0.3776 0.0402 Uiso 1.0 2 calc R . .
H7 H 0.5704 0.5086 0.4401 0.0301 Uiso 1.0 2 calc R . .
H11 H 0.5457 0.7974 0.7396 0.0288 Uiso 1.0 2 calc R . .
H12 H 0.6791 0.8784 0.8193 0.0255 Uiso 1.0 2 calc R . .
H13 H 0.9016 0.8418 0.8091 0.0249 Uiso 1.0 2 calc R . .
H18 H 0.3599 -0.0931 1.1293 0.0336 Uiso 1.0 2 calc R . .
H19 H 0.3373 -0.2336 1.0620 0.0389 Uiso 1.0 2 calc R . .
H20 H 0.5115 -0.3100 0.9843 0.0409 Uiso 1.0 2 calc R . .
H21 H 0.7132 -0.2439 0.9693 0.0277 Uiso 1.0 2 calc R . .
H25 H 0.8661 0.4781 1.0888 0.0717 Uiso 1.0 2 calc R . .
H26 H 0.6759 0.4737 1.1851 0.0759 Uiso 1.0 2 calc R . .
H27 H 0.5947 0.3347 1.2297 0.0783 Uiso 1.0 2 calc R . .
H28 H 0.6970 0.1891 1.1841 0.0722 Uiso 1.0 2 calc R . .
H33 H 0.9401 0.1592 0.4569 0.0200 Uiso 1.0 2 calc R . .
H34 H 0.9829 -0.0553 0.6485 0.0203 Uiso 1.0 2 calc R . .
H35 H 0.8249 -0.2465 0.3677 0.0328 Uiso 1.0 2 calc R . .
H36 H 0.7969 -0.1328 0.2523 0.0306 Uiso 1.0 2 calc R . .
H39 H 0.5323 0.1427 0.7015 0.0401 Uiso 1.0 2 calc R . .
H40 H 0.5145 0.2526 0.5821 0.0415 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh1 Rh1 2.4022(5) yes . 2_766
Rh1 O1 2.031(4) yes . .
Rh1 O2 2.034(4) yes . 2_766
Rh1 O3 2.050(4) yes . .
Rh1 O4 2.026(4) yes . 2_766
Rh1 N1 2.230(4) yes . .
Rh2 Rh2 2.4027(6) yes . 2_757
Rh2 O5 2.039(4) yes . .
Rh2 O6 2.053(4) yes . 2_757
Rh2 O7 2.033(4) yes . .
Rh2 O8 2.036(4) yes . 2_757
Rh2 N2 2.204(5) yes . .
Cl1 C3 1.733(6) yes . .
Cl2 C10 1.747(6) yes . .
Cl3 C14 1.70(2) yes . .
Cl4 C17 1.742(6) yes . .
Cl5 Cl6 1.232(12) yes . .
Cl5 Cl9 2.433(15) yes . 2_767
Cl5 C24 1.793(9) yes . .
Cl6 C24 1.699(14) yes . .
Cl7 C41 1.646(19) yes . .
Cl8 C42 1.532(14) yes . .
Cl9 C41 1.78(3) yes . .
Cl9 C42 1.79(3) yes . .
S1 C35 1.732(7) yes . .
S1 C37 1.730(6) yes . .
S2 C36 1.720(6) yes . .
S2 C37 1.747(6) yes . .
S3 C38 1.748(6) yes . .
S3 C39 1.722(7) yes . .
S4 C38 1.739(7) yes . .
S4 C40 1.736(7) yes . .
O1 C1 1.273(6) yes . .
O2 C1 1.264(6) yes . .
O3 C8 1.265(6) yes . .
O4 C8 1.264(6) yes . .
O5 C15 1.273(6) yes . .
O6 C15 1.263(7) yes . .
O7 C22 1.269(7) yes . .
O8 C22 1.262(6) yes . .
N1 C29 1.146(7) yes . .
N2 C31 1.148(7) yes . .
C1 C2 1.500(8) yes . .
C2 C3 1.398(8) yes . .
C2 C7 1.393(8) yes . .
C3 C4 1.386(9) yes . .
C4 C5 1.376(10) yes . .
C5 C6 1.383(10) yes . .
C6 C7 1.386(9) yes . .
C8 C9 1.494(7) yes . .
C9 C10 1.385(8) yes . .
C9 C14 1.404(8) yes . .
C10 C11 1.389(8) yes . .
C11 C12 1.381(9) yes . .
C12 C13 1.380(8) yes . .
C13 C14 1.395(8) yes . .
C15 C16 1.494(8) yes . .
C16 C17 1.387(7) yes . .
C16 C21 1.389(8) yes . .
C17 C18 1.403(8) yes . .
C18 C19 1.376(10) yes . .
C19 C20 1.370(9) yes . .
C20 C21 1.404(9) yes . .
C22 C23 1.489(10) yes . .
C23 C24 1.388(11) yes . .
C23 C28 1.354(12) yes . .
C24 C25 1.390(12) yes . .
C25 C26 1.401(13) yes . .
C26 C27 1.306(13) yes . .
C27 C28 1.416(13) yes . .
C29 C30 1.419(7) yes . .
C30 C31 1.417(7) yes . .
C30 C32 1.423(7) yes . .
C32 C33 1.425(7) yes . .
C32 C34 1.421(7) yes . .
C33 C34 1.364(7) yes . 2_756
C35 C36 1.336(9) yes . .
C37 C38 1.366(9) yes . .
C39 C40 1.337(10) yes . .
C41 C42 1.28(2) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Rh1 Rh1 O1 88.60(10) yes 2_766 . .
Rh1 Rh1 O2 87.35(10) yes 2_766 . 2_766
Rh1 Rh1 O3 87.83(10) yes 2_766 . .
Rh1 Rh1 O4 88.31(10) yes 2_766 . 2_766
Rh1 Rh1 N1 172.44(11) yes 2_766 . .
O1 Rh1 O2 175.88(14) yes . . 2_766
O1 Rh1 O3 89.18(14) yes . . .
O1 Rh1 O4 90.71(14) yes . . 2_766
O1 Rh1 N1 94.00(15) yes . . .
O2 Rh1 O3 91.46(14) yes 2_766 . .
O2 Rh1 O4 88.37(14) yes 2_766 . 2_766
O2 Rh1 N1 89.91(15) yes 2_766 . .
O3 Rh1 O4 176.14(14) yes . . 2_766
O3 Rh1 N1 99.29(14) yes . . .
O4 Rh1 N1 84.57(15) yes 2_766 . .
Rh2 Rh2 O5 87.71(10) yes 2_757 . .
Rh2 Rh2 O6 88.44(10) yes 2_757 . 2_757
Rh2 Rh2 O7 87.59(10) yes 2_757 . .
Rh2 Rh2 O8 88.24(10) yes 2_757 . 2_757
Rh2 Rh2 N2 178.54(12) yes 2_757 . .
O5 Rh2 O6 175.99(13) yes . . 2_757
O5 Rh2 O7 91.38(14) yes . . .
O5 Rh2 O8 89.28(14) yes . . 2_757
O5 Rh2 N2 90.99(15) yes . . .
O6 Rh2 O7 89.57(14) yes 2_757 . .
O6 Rh2 O8 89.49(14) yes 2_757 . 2_757
O6 Rh2 N2 92.85(15) yes 2_757 . .
O7 Rh2 O8 175.75(14) yes . . 2_757
O7 Rh2 N2 93.10(15) yes . . .
O8 Rh2 N2 91.09(15) yes 2_757 . .
Cl6 Cl5 Cl9 143.6(6) yes . . 2_767
Cl6 Cl5 C24 65.3(6) yes . . .
Cl9 Cl5 C24 97.2(5) yes 2_767 . .
Cl5 Cl6 C24 73.5(7) yes . . .
Cl5 Cl9 C41 151.6(10) yes 2_767 . .
Cl5 Cl9 C42 158.7(9) yes 2_767 . .
C41 Cl9 C42 42.0(8) yes . . .
C35 S1 C37 95.3(3) yes . . .
C36 S2 C37 95.4(3) yes . . .
C38 S3 C39 95.0(3) yes . . .
C38 S4 C40 94.8(3) yes . . .
Rh1 O1 C1 118.3(4) yes . . .
Rh1 O2 C1 119.7(3) yes 2_766 . .
Rh1 O3 C8 118.0(3) yes . . .
Rh1 O4 C8 118.8(4) yes 2_766 . .
Rh2 O5 C15 119.2(4) yes . . .
Rh2 O6 C15 118.0(3) yes 2_757 . .
Rh2 O7 C22 119.4(4) yes . . .
Rh2 O8 C22 118.7(4) yes 2_757 . .
Rh1 N1 C29 141.3(4) yes . . .
Rh2 N2 C31 167.1(4) yes . . .
O1 C1 O2 125.8(5) yes . . .
O1 C1 C2 116.0(5) yes . . .
O2 C1 C2 118.1(5) yes . . .
C1 C2 C3 125.1(5) yes . . .
C1 C2 C7 117.4(5) yes . . .
C3 C2 C7 117.4(5) yes . . .
Cl1 C3 C2 123.0(5) yes . . .
Cl1 C3 C4 115.7(5) yes . . .
C2 C3 C4 121.1(6) yes . . .
C3 C4 C5 119.9(6) yes . . .
C4 C5 C6 120.6(7) yes . . .
C5 C6 C7 119.0(6) yes . . .
C2 C7 C6 122.0(6) yes . . .
O3 C8 O4 127.1(5) yes . . .
O3 C8 C9 118.2(4) yes . . .
O4 C8 C9 114.7(5) yes . . .
C8 C9 C10 122.8(5) yes . . .
C8 C9 C14 118.3(5) yes . . .
C10 C9 C14 118.9(5) yes . . .
Cl2 C10 C9 119.7(4) yes . . .
Cl2 C10 C11 119.0(5) yes . . .
C9 C10 C11 121.2(6) yes . . .
C10 C11 C12 119.3(5) yes . . .
C11 C12 C13 120.9(5) yes . . .
C12 C13 C14 119.8(6) yes . . .
Cl3 C14 C9 119.1(8) yes . . .
Cl3 C14 C13 120.9(8) yes . . .
C9 C14 C13 119.9(5) yes . . .
O5 C15 O6 126.6(5) yes . . .
O5 C15 C16 115.1(5) yes . . .
O6 C15 C16 118.3(5) yes . . .
C15 C16 C17 120.9(5) yes . . .
C15 C16 C21 120.7(5) yes . . .
C17 C16 C21 118.3(5) yes . . .
Cl4 C17 C16 119.4(5) yes . . .
Cl4 C17 C18 119.0(4) yes . . .
C16 C17 C18 121.6(6) yes . . .
C17 C18 C19 118.6(5) yes . . .
C18 C19 C20 121.2(6) yes . . .
C19 C20 C21 119.9(6) yes . . .
C16 C21 C20 120.4(5) yes . . .
O7 C22 O8 125.9(5) yes . . .
O7 C22 C23 117.1(5) yes . . .
O8 C22 C23 117.0(6) yes . . .
C22 C23 C24 122.3(7) yes . . .
C22 C23 C28 120.4(7) yes . . .
C24 C23 C28 117.3(8) yes . . .
Cl5 C24 Cl6 41.2(5) yes . . .
Cl5 C24 C23 119.7(6) yes . . .
Cl5 C24 C25 116.6(7) yes . . .
Cl6 C24 C23 111.6(7) yes . . .
Cl6 C24 C25 116.0(7) yes . . .
C23 C24 C25 123.0(8) yes . . .
C24 C25 C26 116.8(8) yes . . .
C25 C26 C27 121.1(9) yes . . .
C26 C27 C28 121.4(9) yes . . .
C23 C28 C27 120.2(8) yes . . .
N1 C29 C30 178.6(6) yes . . .
C29 C30 C31 115.8(5) yes . . .
C29 C30 C32 122.9(5) yes . . .
C31 C30 C32 121.0(5) yes . . .
N2 C31 C30 178.1(5) yes . . .
C30 C32 C33 121.4(5) yes . . .
C30 C32 C34 120.9(5) yes . . .
C33 C32 C34 117.6(5) yes . . .
C32 C33 C34 121.0(5) yes . . 2_756
C32 C34 C33 121.3(5) yes . . 2_756
S1 C35 C36 117.5(5) yes . . .
S2 C36 C35 117.3(5) yes . . .
S1 C37 S2 114.5(4) yes . . .
S1 C37 C38 124.4(5) yes . . .
S2 C37 C38 121.2(5) yes . . .
S3 C38 S4 115.0(4) yes . . .
S3 C38 C37 123.7(5) yes . . .
S4 C38 C37 121.3(5) yes . . .
S3 C39 C40 117.7(5) yes . . .
S4 C40 C39 117.6(6) yes . . .
Cl7 C41 Cl9 152.5(12) yes . . .
Cl7 C41 C42 120.4(14) yes . . .
Cl9 C41 C42 69.1(12) yes . . .
Cl8 C42 Cl9 110.2(10) yes . . .
Cl8 C42 C41 123.7(13) yes . . .
Cl9 C42 C41 68.9(12) yes . . .
C3 C4 H4 120.049 no . . .
C5 C4 H4 120.050 no . . .
C4 C5 H5 119.701 no . . .
C6 C5 H5 119.695 no . . .
C5 C6 H6 120.506 no . . .
C7 C6 H6 120.506 no . . .
C2 C7 H7 119.025 no . . .
C6 C7 H7 119.017 no . . .
C10 C11 H11 120.373 no . . .
C12 C11 H11 120.367 no . . .
C11 C12 H12 119.560 no . . .
C13 C12 H12 119.571 no . . .
C12 C13 H13 120.079 no . . .
C14 C13 H13 120.076 no . . .
C17 C18 H18 120.673 no . . .
C19 C18 H18 120.677 no . . .
C18 C19 H19 119.429 no . . .
C20 C19 H19 119.416 no . . .
C19 C20 H20 120.074 no . . .
C21 C20 H20 120.068 no . . .
C16 C21 H21 119.795 no . . .
C20 C21 H21 119.780 no . . .
C24 C25 H25 121.602 no . . .
C26 C25 H25 121.604 no . . .
C25 C26 H26 119.462 no . . .
C27 C26 H26 119.469 no . . .
C26 C27 H27 119.285 no . . .
C28 C27 H27 119.292 no . . .
C23 C28 H28 119.922 no . . .
C27 C28 H28 119.922 no . . .
C32 C33 H33 119.483 no . . .
C34 C33 H33 119.471 no 2_756 . .
C32 C34 H34 119.335 no . . .
C33 C34 H34 119.339 no 2_756 . .
S1 C35 H35 121.261 no . . .
C36 C35 H35 121.284 no . . .
S2 C36 H36 121.349 no . . .
C35 C36 H36 121.340 no . . .
S3 C39 H39 121.167 no . . .
C40 C39 H39 121.159 no . . .
S4 C40 H40 121.209 no . . .
C39 C40 H40 121.216 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl5 3.577(3) no . 2_766
Cl1 Cl6 3.414(11) no . 2_766
Cl1 Cl7 3.353(4) no . 2_766
Cl1 O2 2.916(4) no . .
Cl1 C1 3.221(5) no . .
Cl2 O3 3.132(4) no . .
Cl2 C8 3.071(5) no . .
Cl3 O4 2.868(19) no . .
Cl3 C8 2.94(2) no . .
Cl3 C23 3.32(2) no . 2_767
Cl3 C24 3.47(2) no . 2_767
Cl3 C25 3.57(2) no . 2_767
Cl3 C26 3.50(2) no . 2_767
Cl3 C27 3.30(3) no . 2_767
Cl3 C28 3.16(3) no . 2_767
Cl4 O6 3.330(4) no . .
Cl4 C15 3.019(5) no . .
Cl5 Cl7 3.515(5) no . .
Cl5 O7 3.286(5) no . .
Cl5 C22 3.101(6) no . .
Cl6 Cl7 2.357(12) no . .
Cl6 Cl9 3.547(16) no . .
Cl6 O7 2.790(10) no . .
Cl6 C22 2.941(11) no . .
Cl6 C41 2.85(2) no . .
Cl7 Cl8 3.180(6) no . .
Cl7 O7 3.513(6) no . .
Cl9 C14 3.381(13) no . .
Cl9 C25 3.262(19) no . 2_767
S1 S3 3.312(3) no . .
S2 S4 3.175(3) no . .
O1 C7 2.741(7) no . .
O1 C8 3.474(7) no . .
O1 C8 3.515(6) no . 2_766
O2 C3 2.931(7) no . .
O2 C7 3.572(7) no . .
O2 C8 3.429(6) no . .
O2 C8 3.532(6) no . 2_766
O2 C29 3.535(6) no . 2_766
O3 C1 3.438(7) no . .
O3 C1 3.563(6) no . 2_766
O3 C10 3.066(6) no . .
O3 C14 3.439(7) no . .
O3 C41 3.343(17) no . .
O3 C42 3.471(14) no . .
O4 C1 3.443(7) no . .
O4 C1 3.542(6) no . 2_766
O4 C10 3.419(6) no . .
O4 C14 2.923(7) no . .
O4 C29 3.307(6) no . 2_766
O5 C17 3.292(6) no . .
O5 C21 3.087(7) no . .
O5 C22 3.548(7) no . .
O5 C22 3.437(6) no . 2_757
O6 C17 3.171(7) no . .
O6 C21 3.341(7) no . .
O6 C22 3.526(7) no . .
O6 C22 3.494(6) no . 2_757
O7 C15 3.506(7) no . .
O7 C15 3.481(6) no . 2_757
O7 C24 3.063(9) no . .
O7 C28 3.380(10) no . .
O8 C13 3.298(7) no . 2_767
O8 C15 3.484(7) no . .
O8 C15 3.521(6) no . 2_757
O8 C24 3.414(9) no . .
O8 C28 2.994(9) no . .
N1 C31 3.424(6) no . .
N1 C32 3.545(7) no . .
N2 C29 3.435(6) no . .
N2 C32 3.509(7) no . .
C2 C5 2.794(9) no . .
C3 C6 2.772(9) no . .
C4 C7 2.756(9) no . .
C9 C12 2.782(7) no . .
C9 C42 3.569(15) no . .
C10 C13 2.768(8) no . .
C11 C14 2.783(8) no . .
C16 C19 2.790(9) no . .
C17 C20 2.758(9) no . .
C18 C21 2.781(8) no . .
C23 C26 2.778(12) no . .
C24 C27 2.705(13) no . .
C25 C28 2.767(13) no . .
C29 C33 2.936(7) no . .
C31 C34 2.886(7) no . .
C32 C32 2.838(7) no . 2_756
C33 C33 2.793(7) no . 2_756
C34 C34 2.789(7) no . 2_756
Cl1 C35 3.449(7) no . 1_565
Cl1 C36 3.558(7) no . 1_565
Cl2 S4 3.495(3) no . 2_666
Cl2 C6 3.426(7) no . 2_666
Cl2 C7 3.499(6) no . 2_666
Cl4 S2 3.538(3) no . 1_556
Cl8 Cl8 3.588(6) no . 2_667
S1 C10 3.496(6) no . 1_545
S1 C32 3.386(6) no . 2_756
S1 C33 3.230(6) no . 2_756
S1 C40 3.430(7) no . 2_656
S2 Cl4 3.538(3) no . 1_554
S2 C34 3.394(6) no . 2_756
S2 C39 3.485(7) no . 2_656
S3 C11 3.563(6) no . 1_545
S3 C12 3.541(6) no . 1_545
S3 C30 3.483(6) no . .
S3 C32 3.549(6) no . .
S4 Cl2 3.495(3) no . 2_666
O2 C35 3.296(7) no . 1_565
O5 C12 3.505(7) no . 1_545
O5 C13 3.518(7) no . 1_545
O5 C18 3.363(7) no . 2_657
O6 C36 3.413(7) no . 1_556
O7 C19 3.305(7) no . 2_657
N1 C6 3.554(8) no . 2_666
N2 C36 3.544(7) no . 2_756
C3 C26 3.535(11) no . 1_554
C3 C35 3.419(9) no . 1_565
C5 C40 3.467(10) no . 2_666
C6 Cl2 3.426(7) no . 2_666
C6 N1 3.554(8) no . 2_666
C6 C40 3.511(10) no . 2_666
C7 Cl2 3.499(6) no . 2_666
C10 S1 3.496(6) no . 1_565
C11 S3 3.563(6) no . 1_565
C12 S3 3.541(6) no . 1_565
C12 O5 3.505(7) no . 1_565
C12 C21 3.414(8) no . 1_565
C13 O5 3.518(7) no . 1_565
C18 O5 3.363(7) no . 2_657
C19 O7 3.305(7) no . 2_657
C21 C12 3.414(8) no . 1_545
C26 C3 3.535(11) no . 1_556
C29 C35 3.470(8) no . 2_756
C29 C40 3.580(9) no . .
C30 S3 3.483(6) no . .
C30 C35 3.243(8) no . 2_756
C30 C36 3.435(8) no . 2_756
C31 C35 3.577(8) no . 2_756
C31 C36 3.274(8) no . 2_756
C32 S1 3.386(6) no . 2_756
C32 S3 3.549(6) no . .
C32 C35 3.438(9) no . 2_756
C32 C37 3.581(8) no . 2_756
C32 C38 3.401(9) no . .
C33 S1 3.230(6) no . 2_756
C33 C37 3.442(9) no . .
C33 C38 3.430(9) no . .
C34 S2 3.394(6) no . 2_756
C34 C37 3.409(8) no . 2_756
C35 Cl1 3.449(7) no . 1_545
C35 O2 3.296(7) no . 1_545
C35 C3 3.419(9) no . 1_545
C35 C29 3.470(8) no . 2_756
C35 C30 3.243(8) no . 2_756
C35 C31 3.577(8) no . 2_756
C35 C32 3.438(9) no . 2_756
C35 C40 3.578(9) no . 2_656
C36 Cl1 3.558(7) no . 1_545
C36 O6 3.413(7) no . 1_554
C36 N2 3.544(7) no . 2_756
C36 C30 3.435(8) no . 2_756
C36 C31 3.274(8) no . 2_756
C36 C39 3.533(9) no . 2_656
C37 C32 3.581(8) no . 2_756
C37 C33 3.442(9) no . .
C37 C34 3.409(8) no . 2_756
C37 C39 3.575(10) no . 2_656
C38 C32 3.401(9) no . .
C38 C33 3.430(9) no . .
C38 C38 3.397(9) no . 2_656
C39 S2 3.485(7) no . 2_656
C39 C36 3.533(9) no . 2_656
C39 C37 3.575(10) no . 2_656
C40 S1 3.430(7) no . 2_656
C40 C5 3.467(10) no . 2_666
C40 C6 3.511(10) no . 2_666
C40 C29 3.580(9) no . .
C40 C35 3.578(9) no . 2_656
Cl1 H4 2.7172 no . .
Cl2 H7 3.5411 no . .
Cl2 H11 2.8087 no . .
Cl3 H13 2.8191 no . .
Cl3 H28 3.4897 no . 2_767
Cl3 H33 2.9170 no . 2_766
Cl4 H18 2.8228 no . .
Cl4 H28 2.9638 no . .
Cl5 H21 2.8297 no . 2_757
Cl5 H25 2.8094 no . .
Cl5 H25 3.1577 no . 2_767
Cl6 H25 2.8205 no . .
Cl6 H25 3.4158 no . 2_767
Cl9 H25 3.2970 no . .
Cl9 H25 2.9373 no . 2_767
S1 H36 3.5243 no . .
S2 H35 3.5116 no . .
S3 H40 3.5181 no . .
S4 H39 3.5300 no . .
O1 H7 2.4109 no . .
O4 H33 2.8882 no . 2_766
O5 H21 3.0746 no . .
O6 H21 3.4285 no . .
O7 H28 3.5577 no . .
O8 H13 2.3578 no . 2_767
O8 H28 2.8712 no . .
N1 H33 3.1006 no . .
N2 H34 3.0007 no . .
C1 H7 2.5953 no . .
C2 H4 3.2792 no . .
C2 H6 3.2850 no . .
C3 H5 3.2479 no . .
C3 H7 3.2446 no . .
C4 H6 3.2553 no . .
C5 H7 3.2405 no . .
C6 H4 3.2536 no . .
C7 H5 3.2452 no . .
C9 H11 3.2726 no . .
C9 H13 3.2811 no . .
C10 H12 3.2480 no . .
C11 H13 3.2571 no . .
C13 H11 3.2588 no . .
C14 H12 3.2577 no . .
C14 H33 3.3209 no . 2_766
C15 H21 2.6643 no . .
C16 H18 3.2908 no . .
C16 H20 3.2797 no . .
C17 H19 3.2505 no . .
C17 H21 3.2450 no . .
C18 H20 3.2465 no . .
C19 H21 3.2549 no . .
C20 H18 3.2493 no . .
C21 H19 3.2578 no . .
C22 H13 3.0318 no . 2_767
C22 H28 2.6225 no . .
C23 H13 3.3165 no . 2_767
C23 H25 3.2987 no . .
C23 H27 3.2474 no . .
C24 H26 3.2397 no . .
C24 H28 3.2085 no . .
C25 H27 3.2147 no . .
C26 H28 3.2183 no . .
C27 H25 3.2147 no . .
C28 H26 3.2325 no . .
C29 H33 2.6182 no . .
C30 H33 2.6633 no . .
C30 H34 2.6476 no . .
C31 H34 2.5565 no . .
C32 H33 3.2817 no . 2_756
C32 H34 3.2824 no . 2_756
C33 H34 3.2955 no . .
C34 H33 3.2958 no . .
C37 H35 3.4797 no . .
C37 H36 3.4871 no . .
C38 H39 3.4819 no . .
C38 H40 3.4796 no . .
C41 H25 3.5199 no . 2_767
H4 H5 2.3227 no . .
H5 H6 2.3362 no . .
H6 H7 2.3292 no . .
H11 H12 2.3298 no . .
H12 H13 2.3255 no . .
H18 H19 2.3274 no . .
H19 H20 2.3125 no . .
H20 H21 2.3522 no . .
H25 H26 2.3664 no . .
H26 H27 2.2382 no . .
H27 H28 2.3551 no . .
H33 H34 2.2965 no . 2_756
H35 H36 2.3233 no . .
H39 H40 2.3213 no . .
Rh1 H6 3.4764 no . 2_666
Rh2 H13 3.4405 no . 1_545
Cl1 H25 3.2633 no . 1_554
Cl1 H26 3.3033 no . 1_554
Cl1 H35 2.7776 no . 1_565
Cl1 H36 3.0063 no . 1_565
Cl2 H6 3.0786 no . 2_666
Cl2 H7 3.1857 no . 2_666
Cl2 H27 2.9215 no . 2_667
Cl2 H40 3.4354 no . 2_666
Cl3 H34 3.3160 no . 1_565
Cl4 H11 3.3552 no . 2_667
Cl4 H12 2.8958 no . 2_667
Cl4 H36 3.5620 no . 1_556
Cl4 H39 3.4086 no . 2_657
Cl6 H19 3.4593 no . 2_657
Cl7 H5 2.8122 no . 2_666
Cl7 H19 2.8472 no . 2_657
Cl8 H5 3.4195 no . 2_666
Cl8 H20 3.0800 no . 1_565
Cl8 H20 3.3698 no . 2_657
Cl8 H26 3.5394 no . 2_667
Cl9 H21 3.1807 no . 1_565
S1 H33 3.3967 no . 2_756
S1 H40 3.4902 no . 2_656
S2 H28 3.4919 no . 1_554
S2 H34 3.2937 no . 2_756
S2 H39 3.5110 no . 2_656
S3 H11 3.5486 no . 1_545
S3 H12 3.5000 no . 1_545
S4 H33 3.5261 no . .
O1 H6 3.0613 no . 2_666
O2 H35 2.3755 no . 1_565
O3 H6 2.8886 no . 2_666
O4 H35 3.4548 no . 1_565
O5 H12 2.8637 no . 1_545
O5 H13 2.8933 no . 1_545
O5 H18 2.7740 no . 2_657
O6 H36 2.5355 no . 1_556
O7 H18 3.3489 no . 2_657
O7 H19 2.6491 no . 2_657
N1 H5 3.3328 no . 2_666
N1 H6 2.9276 no . 2_666
N1 H35 3.4860 no . 2_756
N2 H13 3.3105 no . 1_545
N2 H18 2.9908 no . 2_657
N2 H36 3.1764 no . 2_756
C1 H35 2.9782 no . 1_565
C2 H26 3.0111 no . 1_554
C2 H35 2.9884 no . 1_565
C2 H40 3.2792 no . 2_666
C3 H26 2.7001 no . 1_554
C3 H35 2.8089 no . 1_565
C3 H36 3.5440 no . 1_565
C3 H40 3.3882 no . 2_666
C4 H26 2.8848 no . 1_554
C4 H39 3.0899 no . 2_666
C4 H40 3.1780 no . 2_666
C5 H26 3.3210 no . 1_554
C5 H39 3.1497 no . 2_666
C5 H40 2.8081 no . 2_666
C6 H7 3.3529 no . 2_666
C6 H26 3.5597 no . 1_554
C6 H40 2.6750 no . 2_666
C7 H7 3.0127 no . 2_666
C7 H26 3.3931 no . 1_554
C7 H40 2.9270 no . 2_666
C10 H27 3.2793 no . 2_667
C11 H27 3.0240 no . 2_667
C11 H28 3.5878 no . 2_667
C12 H21 2.9811 no . 1_565
C13 H21 3.2366 no . 1_565
C13 H34 2.9740 no . 1_565
C14 H34 3.1587 no . 1_565
C15 H12 3.5466 no . 1_545
C15 H36 3.4511 no . 1_556
C16 H4 3.1784 no . 1_546
C16 H12 3.3809 no . 1_545
C17 H4 3.2289 no . 1_546
C17 H39 3.3074 no . 2_657
C18 H4 3.0891 no . 1_546
C18 H39 3.1202 no . 2_657
C19 H4 2.8426 no . 1_546
C19 H5 3.3624 no . 1_546
C20 H4 2.7517 no . 1_546
C21 H4 2.9334 no . 1_546
C21 H12 3.0054 no . 1_545
C22 H19 3.2519 no . 2_657
C23 H19 3.1860 no . 2_657
C27 H11 3.1137 no . 2_667
C27 H20 3.4482 no . 2_657
C28 H11 3.2147 no . 2_667
C28 H19 3.5534 no . 2_657
C28 H20 3.5097 no . 2_657
C29 H35 3.1903 no . 2_756
C30 H35 3.3396 no . 2_756
C31 H18 3.4675 no . 2_657
C31 H36 3.1764 no . 2_756
C35 H40 3.4110 no . 2_656
C36 H39 3.2925 no . 2_656
C41 H5 3.4352 no . 2_666
C42 H5 3.2865 no . 2_666
H4 C16 3.1784 no . 1_564
H4 C17 3.2289 no . 1_564
H4 C18 3.0891 no . 1_564
H4 C19 2.8426 no . 1_564
H4 C20 2.7517 no . 1_564
H4 C21 2.9334 no . 1_564
H4 H19 3.3121 no . 1_564
H4 H20 3.1710 no . 1_564
H4 H21 3.4427 no . 1_564
H4 H26 3.2689 no . 1_554
H4 H39 3.0490 no . 2_666
H5 Cl7 2.8122 no . 2_666
H5 Cl8 3.4195 no . 2_666
H5 N1 3.3328 no . 2_666
H5 C19 3.3624 no . 1_564
H5 C41 3.4352 no . 2_666
H5 C42 3.2865 no . 2_666
H5 H19 3.1833 no . 1_564
H5 H39 3.1364 no . 2_666
H5 H40 3.2244 no . 2_666
H6 Rh1 3.4764 no . 2_666
H6 Cl2 3.0786 no . 2_666
H6 O1 3.0613 no . 2_666
H6 O3 2.8886 no . 2_666
H6 N1 2.9276 no . 2_666
H6 H7 2.9683 no . 2_666
H6 H40 3.0336 no . 2_666
H7 Cl2 3.1857 no . 2_666
H7 C6 3.3529 no . 2_666
H7 C7 3.0127 no . 2_666
H7 H6 2.9683 no . 2_666
H7 H7 2.2583 no . 2_666
H7 H40 3.4138 no . 2_666
H11 Cl4 3.3552 no . 2_667
H11 S3 3.5486 no . 1_565
H11 C27 3.1137 no . 2_667
H11 C28 3.2147 no . 2_667
H11 H27 2.4565 no . 2_667
H11 H28 2.6883 no . 2_667
H12 Cl4 2.8958 no . 2_667
H12 S3 3.5000 no . 1_565
H12 O5 2.8637 no . 1_565
H12 C15 3.5466 no . 1_565
H12 C16 3.3809 no . 1_565
H12 C21 3.0054 no . 1_565
H12 H18 3.1619 no . 2_667
H12 H21 2.8034 no . 1_565
H13 Rh2 3.4405 no . 1_565
H13 O5 2.8933 no . 1_565
H13 N2 3.3105 no . 1_565
H13 H21 3.2348 no . 1_565
H13 H34 2.8663 no . 1_565
H18 O5 2.7740 no . 2_657
H18 O7 3.3489 no . 2_657
H18 N2 2.9908 no . 2_657
H18 C31 3.4675 no . 2_657
H18 H12 3.1619 no . 2_667
H18 H39 2.9230 no . 2_657
H19 Cl6 3.4593 no . 2_657
H19 Cl7 2.8472 no . 2_657
H19 O7 2.6491 no . 2_657
H19 C22 3.2519 no . 2_657
H19 C23 3.1860 no . 2_657
H19 C28 3.5534 no . 2_657
H19 H4 3.3121 no . 1_546
H19 H5 3.1833 no . 1_546
H20 Cl8 3.0800 no . 1_545
H20 Cl8 3.3698 no . 2_657
H20 C27 3.4482 no . 2_657
H20 C28 3.5097 no . 2_657
H20 H4 3.1710 no . 1_546
H20 H27 3.5823 no . 2_657
H21 Cl9 3.1807 no . 1_545
H21 C12 2.9811 no . 1_545
H21 C13 3.2366 no . 1_545
H21 H4 3.4427 no . 1_546
H21 H12 2.8034 no . 1_545
H21 H13 3.2348 no . 1_545
H25 Cl1 3.2633 no . 1_556
H26 Cl1 3.3033 no . 1_556
H26 Cl8 3.5394 no . 2_667
H26 C2 3.0111 no . 1_556
H26 C3 2.7001 no . 1_556
H26 C4 2.8848 no . 1_556
H26 C5 3.3210 no . 1_556
H26 C6 3.5597 no . 1_556
H26 C7 3.3931 no . 1_556
H26 H4 3.2689 no . 1_556
H27 Cl2 2.9215 no . 2_667
H27 C10 3.2793 no . 2_667
H27 C11 3.0240 no . 2_667
H27 H11 2.4565 no . 2_667
H27 H20 3.5823 no . 2_657
H28 S2 3.4919 no . 1_556
H28 C11 3.5878 no . 2_667
H28 H11 2.6883 no . 2_667
H33 S1 3.3967 no . 2_756
H33 S4 3.5261 no . .
H34 Cl3 3.3160 no . 1_545
H34 S2 3.2937 no . 2_756
H34 C13 2.9740 no . 1_545
H34 C14 3.1587 no . 1_545
H34 H13 2.8663 no . 1_545
H35 Cl1 2.7776 no . 1_545
H35 O2 2.3755 no . 1_545
H35 O4 3.4548 no . 1_545
H35 N1 3.4860 no . 2_756
H35 C1 2.9782 no . 1_545
H35 C2 2.9884 no . 1_545
H35 C3 2.8089 no . 1_545
H35 C29 3.1903 no . 2_756
H35 C30 3.3396 no . 2_756
H35 H40 3.5565 no . 2_656
H36 Cl1 3.0063 no . 1_545
H36 Cl4 3.5620 no . 1_554
H36 O6 2.5355 no . 1_554
H36 N2 3.1764 no . 2_756
H36 C3 3.5440 no . 1_545
H36 C15 3.4511 no . 1_554
H36 C31 3.1764 no . 2_756
H36 H39 3.4514 no . 2_656
H39 Cl4 3.4086 no . 2_657
H39 S2 3.5110 no . 2_656
H39 C4 3.0899 no . 2_666
H39 C5 3.1497 no . 2_666
H39 C17 3.3074 no . 2_657
H39 C18 3.1202 no . 2_657
H39 C36 3.2925 no . 2_656
H39 H4 3.0490 no . 2_666
H39 H5 3.1364 no . 2_666
H39 H18 2.9230 no . 2_657
H39 H36 3.4514 no . 2_656
H40 Cl2 3.4354 no . 2_666
H40 S1 3.4902 no . 2_656
H40 C2 3.2792 no . 2_666
H40 C3 3.3882 no . 2_666
H40 C4 3.1780 no . 2_666
H40 C5 2.8081 no . 2_666
H40 C6 2.6750 no . 2_666
H40 C7 2.9270 no . 2_666
H40 C35 3.4110 no . 2_656
H40 H5 3.2244 no . 2_666
H40 H6 3.0336 no . 2_666
H40 H7 3.4138 no . 2_666
H40 H35 3.5565 no . 2_656

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

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

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

data_tonouchi_120913
_database_code_depnum_ccdc_archive 'CCDC 1536656'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C76 H44 Cl12 N4 O16 Rh4 S4'
_chemical_formula_moiety         'C76 H44 Cl12 N4 O16 Rh4 S4'
_chemical_formula_weight         2234.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.929(2)
_cell_length_b                   13.658(3)
_cell_length_c                   16.296(3)
_cell_angle_alpha                71.368(9)
_cell_angle_beta                 74.864(10)
_cell_angle_gamma                69.076(9)
_cell_volume                     2122.9(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7832
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      30.99
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.055
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104.00
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.931

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

_diffrn_ambient_temperature      97
_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 14.629
_diffrn_reflns_number            14346
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_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).
;
_reflns_number_total             7282
_reflns_number_gt                6647
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1398
_refine_ls_number_restraints     40
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7282
_refine_ls_number_parameters     556
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0874P)²+8.1427P] 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         2.080
_refine_diff_density_min         -1.590
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.01569(10) 0.98940(9) 0.07297(6) 0.0161(4) Uani 1.0 2 d . . .
Rh2 Rh 0.43884(9) 0.58031(7) 0.45323(6) 0.0102(4) Uani 1.0 2 d . . .
Cl1 Cl -0.4927(5) 1.1348(4) 0.0568(3) 0.0360(10) Uani 1.0 2 d . . .
Cl2 Cl 0.3654(7) 0.6575(6) 0.1069(5) 0.0503(17) Uani 0.7500 2 d . . .
Cl3 Cl -0.005(3) 0.6706(18) -0.0511(16) 0.057(6) Uani 0.2500 2 d . . .
Cl4 Cl 0.1666(5) 0.4698(4) 0.7558(3) 0.0425(11) Uani 1.0 2 d . . .
Cl5 Cl 0.3246(4) 0.3955(4) 0.3035(3) 0.0331(10) Uani 1.0 2 d . . .
Cl6 Cl 0.0361(17) 1.2970(11) 0.3765(13) 0.092(5) Uani 0.5000 2 d . . .
Cl7 Cl 0.2783(16) 1.1144(14) 0.3153(14) 0.112(5) Uani 0.5000 2 d . . .
Cl8 Cl 0.118(3) 1.2161(18) 0.209(3) 0.137(7) Uani 0.5000 2 d . . .
Cl9 Cl 0.1969(16) 1.1747(12) 0.4196(14) 0.099(5) Uani 0.5000 2 d . . .
S1 S 0.5104(5) 0.8623(4) 0.4556(3) 0.0315(10) Uani 1.0 2 d . . .
S2 S 0.6303(5) 1.0367(4) 0.3765(3) 0.0275(9) Uani 1.0 2 d . . .
O1 O -0.1643(10) 0.9608(9) 0.1195(7) 0.021(3) Uani 1.0 2 d . . .
O2 O -0.1923(11) 0.9797(10) -0.0178(7) 0.025(3) Uani 1.0 2 d . . .
O3 O 0.1029(11) 0.8274(9) 0.0831(7) 0.026(3) Uani 1.0 2 d . . .
O4 O 0.0717(11) 0.8492(9) -0.0548(7) 0.024(3) Uani 1.0 2 d . . .
O5 O 0.2731(10) 0.5322(8) 0.5093(7) 0.017(2) Uani 1.0 2 d . . .
O6 O 0.3887(10) 0.3794(8) 0.5968(7) 0.016(2) Uani 1.0 2 d . . .
O7 O 0.4854(10) 0.4963(8) 0.3609(6) 0.017(2) Uani 1.0 2 d . . .
O8 O 0.6012(10) 0.3447(7) 0.4491(6) 0.0147(19) Uani 1.0 2 d . . .
N1 N 0.0444(12) 0.9678(10) 0.2078(8) 0.020(3) Uani 1.0 2 d . . .
N2 N 0.3193(12) 0.7310(9) 0.3775(8) 0.016(3) Uani 1.0 2 d . . .
C1 C -0.2261(15) 0.9587(13) 0.0645(10) 0.024(4) Uani 1.0 2 d . . .
C2 C -0.3498(16) 0.9244(14) 0.1024(10) 0.026(4) Uani 1.0 2 d . . .
C3 C -0.4760(17) 0.9984(15) 0.1012(10) 0.030(4) Uani 1.0 2 d . . .
C4 C -0.5897(17) 0.9650(17) 0.1345(11) 0.034(4) Uani 1.0 2 d . . .
C5 C -0.5766(19) 0.8563(18) 0.1691(12) 0.040(5) Uani 1.0 2 d . . .
C6 C -0.452(2) 0.7810(18) 0.1739(12) 0.042(5) Uani 1.0 2 d . . .
C7 C -0.3371(18) 0.8128(15) 0.1414(11) 0.031(4) Uani 1.0 2 d . . .
C8 C 0.1126(16) 0.7920(13) 0.0178(10) 0.026(4) Uani 1.0 2 d . . .
C9 C 0.1747(18) 0.6746(14) 0.0231(11) 0.035(4) Uani 1.0 2 d . . .
C10 C 0.2861(19) 0.6127(17) 0.0622(13) 0.048(6) Uani 1.0 2 d . . .
C11 C 0.342(3) 0.499(2) 0.0603(16) 0.067(8) Uani 1.0 2 d . . .
C12 C 0.281(4) 0.456(3) 0.0234(19) 0.074(8) Uani 1.0 2 d . . .
C13 C 0.175(4) 0.5146(19) -0.0145(18) 0.071(8) Uani 1.0 2 d . . .
C14 C 0.121(3) 0.6230(16) -0.0150(14) 0.049(6) Uani 1.0 2 d . . .
C15 C 0.2834(13) 0.4454(11) 0.5696(9) 0.015(3) Uani 1.0 2 d . . .
C16 C 0.1584(14) 0.4149(11) 0.6114(10) 0.020(3) Uani 1.0 2 d . . .
C17 C 0.0994(17) 0.4199(13) 0.6971(12) 0.029(4) Uani 1.0 2 d . . .
C18 C -0.0150(19) 0.3901(17) 0.7371(14) 0.043(5) Uani 1.0 2 d . . .
C19 C -0.0709(18) 0.3536(15) 0.6891(14) 0.042(5) Uani 1.0 2 d . . .
C20 C -0.0167(19) 0.3509(16) 0.6040(14) 0.041(5) Uani 1.0 2 d . . .
C21 C 0.0980(17) 0.3811(14) 0.5649(12) 0.032(4) Uani 1.0 2 d . . .
C22 C 0.5545(13) 0.3978(11) 0.3789(9) 0.014(3) Uani 1.0 2 d . . .
C23 C 0.5885(14) 0.3369(11) 0.3109(9) 0.017(3) Uani 1.0 2 d . . .
C24 C 0.4918(15) 0.3310(12) 0.2726(10) 0.020(3) Uani 1.0 2 d . . .
C25 C 0.5266(16) 0.2700(12) 0.2115(10) 0.024(4) Uani 1.0 2 d . . .
C26 C 0.6594(15) 0.2185(11) 0.1852(9) 0.021(3) Uani 1.0 2 d . . .
C27 C 0.7572(15) 0.2251(11) 0.2208(10) 0.019(3) Uani 1.0 2 d . . .
C28 C 0.7211(14) 0.2835(11) 0.2842(10) 0.017(3) Uani 1.0 2 d . . .
C29 C 0.0748(13) 0.9403(11) 0.2756(9) 0.013(3) Uani 1.0 2 d . . .
C30 C 0.1196(13) 0.9013(11) 0.3583(9) 0.015(3) Uani 1.0 2 d . . .
C31 C 0.2302(13) 0.8075(10) 0.3663(8) 0.012(3) Uani 1.0 2 d . . .
C32 C 0.0598(13) 0.9507(11) 0.4285(9) 0.014(3) Uani 1.0 2 d . . .
C33 C -0.0528(14) 1.0442(11) 0.4227(9) 0.014(3) Uani 1.0 2 d . . .
C34 C 0.1114(14) 0.9080(11) 0.5091(9) 0.016(3) Uani 1.0 2 d . . .
C35 C 0.6082(19) 0.8634(13) 0.3532(11) 0.033(4) Uani 1.0 2 d . . .
C36 C 0.6638(18) 0.9430(14) 0.3173(11) 0.030(4) Uani 1.0 2 d . . .
C37 C 0.5307(16) 0.9778(12) 0.4642(9) 0.021(3) Uani 1.0 2 d . . .
C38 C 0.111(8) 1.243(5) 0.310(6) 0.099(7) Uani 0.5000 2 d . . .
C39 C 0.1969(16) 1.1747(12) 0.4196(14) 0.363(7) Uani 0.5000 2 d . . .
H4 H -0.6753 1.0166 0.1334 0.0412 Uiso 1.0 2 calc R . .
H5 H -0.6536 0.8327 0.1897 0.0480 Uiso 1.0 2 calc R . .
H6 H -0.4448 0.7066 0.1997 0.0507 Uiso 1.0 2 calc R . .
H7 H -0.2519 0.7610 0.1454 0.0366 Uiso 1.0 2 calc R . .
H11 H 0.4199 0.4556 0.0846 0.0802 Uiso 1.0 2 calc R . .
H12 H 0.3166 0.3815 0.0248 0.0890 Uiso 1.0 2 calc R . .
H13 H 0.1370 0.4822 -0.0410 0.0855 Uiso 1.0 2 calc R . .
H18 H -0.0544 0.3944 0.7956 0.0518 Uiso 1.0 2 calc R . .
H19 H -0.1475 0.3304 0.7159 0.0507 Uiso 1.0 2 calc R . .
H20 H -0.0575 0.3284 0.5714 0.0488 Uiso 1.0 2 calc R . .
H21 H 0.1354 0.3786 0.5058 0.0382 Uiso 1.0 2 calc R . .
H25 H 0.4598 0.2637 0.1878 0.0292 Uiso 1.0 2 calc R . .
H26 H 0.6834 0.1783 0.1424 0.0254 Uiso 1.0 2 calc R . .
H27 H 0.8481 0.1903 0.2022 0.0231 Uiso 1.0 2 calc R . .
H28 H 0.7881 0.2868 0.3096 0.0208 Uiso 1.0 2 calc R . .
H33 H -0.0887 1.0745 0.3697 0.0170 Uiso 1.0 2 calc R . .
H34 H 0.1870 0.8458 0.5153 0.0192 Uiso 1.0 2 calc R . .
H35 H 0.6216 0.8095 0.3238 0.0393 Uiso 1.0 2 calc R . .
H36 H 0.7195 0.9480 0.2615 0.0365 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh1 Rh1 2.4026(16) yes . 2_575
Rh1 O1 2.044(12) yes . .
Rh1 O2 2.036(12) yes . 2_575
Rh1 O3 2.043(11) yes . .
Rh1 O4 2.021(11) yes . 2_575
Rh1 N1 2.212(14) yes . .
Rh2 Rh2 2.3991(12) yes . 2_666
Rh2 O5 2.037(11) yes . .
Rh2 O6 2.042(11) yes . 2_666
Rh2 O7 2.032(12) yes . .
Rh2 O8 2.033(11) yes . 2_666
Rh2 N2 2.183(10) yes . .
Cl1 C3 1.73(2) yes . .
Cl2 C10 1.63(3) yes . .
Cl3 C14 1.48(4) yes . .
Cl4 C17 1.75(3) yes . .
Cl5 C24 1.739(14) yes . .
Cl6 Cl9 2.04(2) yes . .
Cl6 C38 1.42(9) yes . .
Cl6 C39 2.04(2) yes . .
Cl7 Cl9 1.99(3) yes . .
Cl7 C38 2.03(6) yes . .
Cl7 C39 1.99(3) yes . .
Cl8 C38 1.77(11) yes . .
Cl9 C38 2.04(10) yes . .
S1 C35 1.729(16) yes . .
S1 C37 1.722(19) yes . .
S2 C36 1.72(2) yes . .
S2 C37 1.718(15) yes . .
O1 C1 1.27(3) yes . .
O2 C1 1.261(18) yes . .
O3 C8 1.27(3) yes . .
O4 C8 1.284(18) yes . .
O5 C15 1.266(15) yes . .
O6 C15 1.267(16) yes . .
O7 C22 1.267(15) yes . .
O8 C22 1.268(17) yes . .
N1 C29 1.14(2) yes . .
N2 C31 1.147(15) yes . .
C1 C2 1.50(3) yes . .
C2 C3 1.39(2) yes . .
C2 C7 1.42(3) yes . .
C3 C4 1.39(3) yes . .
C4 C5 1.38(3) yes . .
C5 C6 1.39(3) yes . .
C6 C7 1.39(3) yes . .
C8 C9 1.48(3) yes . .
C9 C10 1.39(3) yes . .
C9 C14 1.42(4) yes . .
C10 C11 1.45(4) yes . .
C11 C12 1.36(6) yes . .
C12 C13 1.33(5) yes . .
C13 C14 1.38(4) yes . .
C15 C16 1.50(2) yes . .
C16 C17 1.39(3) yes . .
C16 C21 1.39(3) yes . .
C17 C18 1.39(3) yes . .
C18 C19 1.40(4) yes . .
C19 C20 1.36(3) yes . .
C20 C21 1.39(3) yes . .
C22 C23 1.49(3) yes . .
C23 C24 1.40(3) yes . .
C23 C28 1.393(18) yes . .
C24 C25 1.39(3) yes . .
C25 C26 1.39(2) yes . .
C26 C27 1.38(3) yes . .
C27 C28 1.40(3) yes . .
C29 C30 1.43(2) yes . .
C30 C31 1.410(16) yes . .
C30 C32 1.41(2) yes . .
C32 C33 1.420(17) yes . .
C32 C34 1.43(2) yes . .
C33 C34 1.37(2) yes . 2_576
C35 C36 1.33(3) yes . .
C37 C37 1.39(3) yes . 2_676
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Rh1 Rh1 O1 88.5(4) yes 2_575 . .
Rh1 Rh1 O2 87.4(4) yes 2_575 . 2_575
Rh1 Rh1 O3 88.8(4) yes 2_575 . .
Rh1 Rh1 O4 87.4(4) yes 2_575 . 2_575
Rh1 Rh1 N1 179.3(4) yes 2_575 . .
O1 Rh1 O2 175.9(5) yes . . 2_575
O1 Rh1 O3 88.9(5) yes . . .
O1 Rh1 O4 91.2(5) yes . . 2_575
O1 Rh1 N1 91.1(5) yes . . .
O2 Rh1 O3 91.5(5) yes 2_575 . .
O2 Rh1 O4 88.2(5) yes 2_575 . 2_575
O2 Rh1 N1 93.0(5) yes 2_575 . .
O3 Rh1 O4 176.3(5) yes . . 2_575
O3 Rh1 N1 90.6(5) yes . . .
O4 Rh1 N1 93.2(5) yes 2_575 . .
Rh2 Rh2 O5 88.2(3) yes 2_666 . .
Rh2 Rh2 O6 88.1(3) yes 2_666 . 2_666
Rh2 Rh2 O7 88.5(3) yes 2_666 . .
Rh2 Rh2 O8 87.8(3) yes 2_666 . 2_666
Rh2 Rh2 N2 175.4(3) yes 2_666 . .
O5 Rh2 O6 176.3(4) yes . . 2_666
O5 Rh2 O7 91.5(5) yes . . .
O5 Rh2 O8 88.3(5) yes . . 2_666
O5 Rh2 N2 90.1(4) yes . . .
O6 Rh2 O7 89.0(5) yes 2_666 . .
O6 Rh2 O8 90.9(5) yes 2_666 . 2_666
O6 Rh2 N2 93.6(4) yes 2_666 . .
O7 Rh2 O8 176.2(4) yes . . 2_666
O7 Rh2 N2 95.8(5) yes . . .
O8 Rh2 N2 88.0(5) yes 2_666 . .
Cl9 Cl6 C38 69(4) yes . . .
Cl9 Cl6 C39 0.0(12) yes . . .
C38 Cl6 C39 69(4) yes . . .
Cl9 Cl7 C38 61(3) yes . . .
Cl9 Cl7 C39 0.0(11) yes . . .
C38 Cl7 C39 61(3) yes . . .
Cl6 Cl9 Cl7 101.4(13) yes . . .
Cl6 Cl9 C38 41(2) yes . . .
Cl7 Cl9 C38 61(3) yes . . .
C35 S1 C37 95.2(9) yes . . .
C36 S2 C37 95.5(9) yes . . .
Rh1 O1 C1 117.8(9) yes . . .
Rh1 O2 C1 119.5(13) yes 2_575 . .
Rh1 O3 C8 118.0(9) yes . . .
Rh1 O4 C8 120.1(12) yes 2_575 . .
Rh2 O5 C15 118.3(9) yes . . .
Rh2 O6 C15 118.1(9) yes 2_666 . .
Rh2 O7 C22 118.1(10) yes . . .
Rh2 O8 C22 118.8(9) yes 2_666 . .
Rh1 N1 C29 168.3(11) yes . . .
Rh2 N2 C31 156.0(10) yes . . .
O1 C1 O2 126.6(16) yes . . .
O1 C1 C2 116.1(13) yes . . .
O2 C1 C2 117.3(17) yes . . .
C1 C2 C3 122.0(16) yes . . .
C1 C2 C7 118.9(14) yes . . .
C3 C2 C7 119.0(17) yes . . .
Cl1 C3 C2 119.5(15) yes . . .
Cl1 C3 C4 119.2(13) yes . . .
C2 C3 C4 121.3(18) yes . . .
C3 C4 C5 119.3(16) yes . . .
C4 C5 C6 121(2) yes . . .
C5 C6 C7 121(2) yes . . .
C2 C7 C6 118.7(15) yes . . .
O3 C8 O4 125.6(15) yes . . .
O3 C8 C9 119.4(14) yes . . .
O4 C8 C9 115.0(17) yes . . .
C8 C9 C10 123(3) yes . . .
C8 C9 C14 119.0(16) yes . . .
C10 C9 C14 117.9(18) yes . . .
Cl2 C10 C9 125.4(18) yes . . .
Cl2 C10 C11 116.3(17) yes . . .
C9 C10 C11 118(3) yes . . .
C10 C11 C12 120(3) yes . . .
C11 C12 C13 123(3) yes . . .
C12 C13 C14 119(4) yes . . .
Cl3 C14 C9 126.4(19) yes . . .
Cl3 C14 C13 111(3) yes . . .
C9 C14 C13 122(3) yes . . .
O5 C15 O6 127.1(13) yes . . .
O5 C15 C16 116.7(12) yes . . .
O6 C15 C16 116.1(11) yes . . .
C15 C16 C17 121.4(18) yes . . .
C15 C16 C21 120.5(14) yes . . .
C17 C16 C21 118.1(16) yes . . .
Cl4 C17 C16 119.7(15) yes . . .
Cl4 C17 C18 118.4(16) yes . . .
C16 C17 C18 122(2) yes . . .
C17 C18 C19 118.3(19) yes . . .
C18 C19 C20 121(2) yes . . .
C19 C20 C21 120(3) yes . . .
C16 C21 C20 120.7(18) yes . . .
O7 C22 O8 126.8(15) yes . . .
O7 C22 C23 117.8(13) yes . . .
O8 C22 C23 115.3(11) yes . . .
C22 C23 C24 122.3(12) yes . . .
C22 C23 C28 119.3(16) yes . . .
C24 C23 C28 118.4(15) yes . . .
Cl5 C24 C23 120.6(13) yes . . .
Cl5 C24 C25 118.6(14) yes . . .
C23 C24 C25 120.8(13) yes . . .
C24 C25 C26 119.7(18) yes . . .
C25 C26 C27 120.6(16) yes . . .
C26 C27 C28 119.4(13) yes . . .
C23 C28 C27 121.1(17) yes . . .
N1 C29 C30 176.6(13) yes . . .
C29 C30 C31 115.4(13) yes . . .
C29 C30 C32 123.8(11) yes . . .
C31 C30 C32 120.8(13) yes . . .
N2 C31 C30 176.4(15) yes . . .
C30 C32 C33 122.0(13) yes . . .
C30 C32 C34 120.7(11) yes . . .
C33 C32 C34 117.3(13) yes . . .
C32 C33 C34 122.1(13) yes . . 2_576
C32 C34 C33 120.6(11) yes . . 2_576
S1 C35 C36 117.1(16) yes . . .
S2 C36 C35 117.1(13) yes . . .
S1 C37 S2 115.2(9) yes . . .
S1 C37 C37 122.9(12) yes . . 2_676
S2 C37 C37 121.9(14) yes . . 2_676
Cl6 C38 Cl7 128(6) yes . . .
Cl6 C38 Cl8 148(6) yes . . .
Cl6 C38 Cl9 70(4) yes . . .
Cl7 C38 Cl8 82(3) yes . . .
Cl7 C38 Cl9 58(3) yes . . .
Cl8 C38 Cl9 140(4) yes . . .
Cl6 C39 Cl7 101.4(13) yes . . .
C3 C4 H4 120.351 no . . .
C5 C4 H4 120.351 no . . .
C4 C5 H5 119.712 no . . .
C6 C5 H5 119.710 no . . .
C5 C6 H6 119.515 no . . .
C7 C6 H6 119.501 no . . .
C2 C7 H7 120.651 no . . .
C6 C7 H7 120.659 no . . .
C10 C11 H11 120.224 no . . .
C12 C11 H11 120.236 no . . .
C11 C12 H12 118.604 no . . .
C13 C12 H12 118.594 no . . .
C12 C13 H13 120.393 no . . .
C14 C13 H13 120.387 no . . .
C17 C18 H18 120.843 no . . .
C19 C18 H18 120.845 no . . .
C18 C19 H19 119.624 no . . .
C20 C19 H19 119.619 no . . .
C19 C20 H20 119.929 no . . .
C21 C20 H20 119.929 no . . .
C16 C21 H21 119.644 no . . .
C20 C21 H21 119.645 no . . .
C24 C25 H25 120.175 no . . .
C26 C25 H25 120.162 no . . .
C25 C26 H26 119.701 no . . .
C27 C26 H26 119.702 no . . .
C26 C27 H27 120.301 no . . .
C28 C27 H27 120.319 no . . .
C23 C28 H28 119.480 no . . .
C27 C28 H28 119.465 no . . .
C32 C33 H33 118.968 no . . .
C34 C33 H33 118.958 no 2_576 . .
C32 C34 H34 119.704 no . . .
C33 C34 H34 119.684 no 2_576 . .
S1 C35 H35 121.459 no . . .
C36 C35 H35 121.461 no . . .
S2 C36 H36 121.451 no . . .
C35 C36 H36 121.462 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 O2 3.366(11) no . .
Cl1 C1 3.047(14) no . .
Cl2 O3 3.003(12) no . .
Cl2 C8 3.143(18) no . .
Cl3 O4 2.83(4) no . .
Cl3 C8 3.02(4) no . .
Cl4 O6 3.278(11) no . .
Cl4 C15 3.045(15) no . .
Cl5 O7 3.045(15) no . .
Cl5 C22 3.085(18) no . .
Cl8 C39 3.57(5) no . .
S1 S2 3.233(6) no . 2_676
O1 C3 3.34(3) no . .
O1 C7 3.11(3) no . .
O1 C8 3.472(18) no . .
O1 C8 3.55(2) no . 2_575
O2 C3 3.170(19) no . .
O2 C7 3.33(2) no . .
O2 C8 3.460(18) no . .
O2 C8 3.52(3) no . 2_575
O3 C1 3.441(18) no . .
O3 C1 3.57(2) no . 2_575
O3 C10 2.97(3) no . .
O3 C14 3.56(3) no . .
O4 C1 3.418(17) no . .
O4 C1 3.54(3) no . 2_575
O4 C10 3.54(2) no . .
O4 C14 2.82(3) no . .
O5 C17 3.372(18) no . .
O5 C21 3.08(3) no . .
O5 C22 3.520(15) no . .
O5 C22 3.46(3) no . 2_666
O6 C17 3.099(19) no . .
O6 C21 3.34(3) no . .
O6 C22 3.514(16) no . .
O6 C22 3.47(2) no . 2_666
O7 C15 3.549(16) no . .
O7 C15 3.44(3) no . 2_666
O7 C24 3.01(3) no . .
O7 C28 3.455(16) no . .
O8 C15 3.545(15) no . .
O8 C15 3.42(2) no . 2_666
O8 C24 3.47(3) no . .
O8 C28 2.907(18) no . .
O8 C31 3.595(16) no . 2_666
N1 C31 3.398(18) no . .
N1 C32 3.57(2) no . .
N2 C29 3.448(16) no . .
N2 C32 3.467(16) no . .
N2 C34 3.528(18) no . .
C2 C5 2.79(3) no . .
C3 C6 2.77(3) no . .
C4 C7 2.81(3) no . .
C9 C12 2.79(4) no . .
C10 C13 2.80(5) no . .
C11 C14 2.74(4) no . .
C16 C19 2.78(3) no . .
C17 C20 2.75(4) no . .
C18 C21 2.78(3) no . .
C23 C26 2.79(3) no . .
C24 C27 2.779(19) no . .
C25 C28 2.77(3) no . .
C29 C33 2.95(2) no . .
C31 C34 2.86(2) no . .
C32 C32 2.85(2) no . 2_576
C33 C33 2.78(2) no . 2_576
C34 C34 2.804(17) no . 2_576
Cl1 C4 3.57(3) no . 2_475
Cl1 C5 3.53(2) no . 2_475
Cl2 C5 3.48(3) no . 1_655
Cl2 C6 3.57(3) no . 1_655
Cl3 Cl8 2.89(4) no . 2_575
Cl3 C13 3.41(5) no . 2_565
Cl4 Cl6 3.573(16) no . 2_576
Cl5 Cl9 3.550(18) no . 1_545
Cl5 C19 3.570(18) no . 2_566
Cl5 C39 3.550(18) no . 1_545
Cl6 Cl4 3.573(16) no . 2_576
Cl6 C17 3.53(2) no . 2_576
Cl6 C34 3.50(3) no . 2_576
Cl8 Cl3 2.89(4) no . 2_575
Cl9 Cl5 3.550(18) no . 1_565
Cl9 C37 3.58(3) no . 2_676
S1 O6 3.399(12) no . 2_666
S1 O8 3.250(11) no . 2_666
S2 C25 3.494(14) no . 1_565
S2 C26 3.330(13) no . 1_565
S2 C27 3.395(15) no . 1_565
O1 C36 3.263(18) no . 1_455
O2 C4 3.17(3) no . 2_475
O4 C26 3.172(17) no . 2_665
O4 C27 3.098(18) no . 2_665
O5 C20 3.38(3) no . 2_566
O6 S1 3.399(12) no . 2_666
O6 C35 3.14(2) no . 2_666
O8 S1 3.250(11) no . 2_666
N2 C5 3.38(2) no . 1_655
C3 C3 3.46(3) no . 2_475
C4 Cl1 3.57(3) no . 2_475
C4 O2 3.17(3) no . 2_475
C5 Cl1 3.53(2) no . 2_475
C5 Cl2 3.48(3) no . 1_455
C5 N2 3.38(2) no . 1_455
C5 C31 3.37(2) no . 1_455
C6 Cl2 3.57(3) no . 1_455
C7 C35 3.59(3) no . 1_455
C8 C26 3.59(2) no . 2_665
C9 C26 3.53(2) no . 2_665
C11 C11 3.51(4) no . 2_665
C13 Cl3 3.41(5) no . 2_565
C14 C27 3.54(3) no . 2_665
C17 Cl6 3.53(2) no . 2_576
C19 Cl5 3.570(18) no . 2_566
C20 O5 3.38(3) no . 2_566
C20 C31 3.56(3) no . 2_566
C21 C21 3.55(3) no . 2_566
C25 S2 3.494(14) no . 1_545
C26 S2 3.330(13) no . 1_545
C26 O4 3.172(17) no . 2_665
C26 C8 3.59(2) no . 2_665
C26 C9 3.53(2) no . 2_665
C27 S2 3.395(15) no . 1_545
C27 O4 3.098(18) no . 2_665
C27 C14 3.54(3) no . 2_665
C31 C5 3.37(2) no . 1_655
C31 C20 3.56(3) no . 2_566
C33 C38 3.54(8) no . .
C34 Cl6 3.50(3) no . 2_576
C35 O6 3.14(2) no . 2_666
C35 C7 3.59(3) no . 1_655
C36 O1 3.263(18) no . 1_655
C37 Cl9 3.58(3) no . 2_676
C37 C39 3.58(3) no . 2_676
C38 C33 3.54(8) no . .
C39 Cl5 3.550(18) no . 1_565
C39 C37 3.58(3) no . 2_676
Cl1 H4 2.8033 no . .
Cl2 H11 2.7288 no . .
Cl3 H13 2.4628 no . .
Cl4 H18 2.8015 no . .
Cl4 H28 3.3261 no . 2_666
Cl5 H11 3.3592 no . .
Cl5 H21 3.3900 no . .
Cl5 H25 2.7912 no . .
S1 H36 3.5159 no . .
S2 H35 3.5109 no . .
O1 H7 3.0765 no . .
O2 H7 3.4394 no . .
O5 H21 3.0076 no . .
O6 H21 3.4707 no . .
O8 H28 2.7447 no . .
O8 H34 2.8101 no . 2_666
N1 H33 3.1838 no . .
N2 H34 2.9195 no . .
C1 H7 2.6805 no . .
C2 H4 3.2812 no . .
C2 H6 3.2820 no . .
C3 H5 3.2505 no . .
C3 H7 3.2844 no . .
C4 H6 3.2530 no . .
C5 H7 3.2771 no . .
C6 H4 3.2595 no . .
C7 H5 3.2719 no . .
C9 H11 3.3002 no . .
C9 H13 3.3045 no . .
C10 H12 3.2906 no . .
C11 H13 3.2159 no . .
C11 H25 3.2409 no . .
C12 H25 3.5312 no . .
C13 H11 3.2099 no . .
C14 H12 3.1944 no . .
C15 H21 2.6577 no . .
C16 H18 3.2838 no . .
C16 H20 3.2679 no . .
C17 H19 3.2490 no . .
C17 H21 3.2434 no . .
C18 H20 3.2572 no . .
C19 H21 3.2402 no . .
C20 H18 3.2583 no . .
C21 H19 3.2435 no . .
C22 H28 2.6297 no . .
C23 H25 3.2802 no . .
C23 H27 3.2841 no . .
C24 H11 3.1421 no . .
C24 H26 3.2585 no . .
C24 H28 3.2566 no . .
C25 H11 2.8039 no . .
C25 H27 3.2631 no . .
C26 H11 3.5809 no . .
C26 H28 3.2541 no . .
C27 H25 3.2616 no . .
C28 H26 3.2575 no . .
C28 H34 3.4003 no . 2_666
C29 H33 2.6325 no . .
C30 H33 2.6503 no . .
C30 H34 2.6475 no . .
C31 H34 2.5346 no . .
C32 H33 3.2829 no . 2_576
C32 H34 3.2896 no . 2_576
C33 H34 3.2971 no . .
C34 H28 3.4057 no . 2_666
C34 H33 3.2943 no . .
C37 H35 3.4709 no . .
C37 H36 3.4691 no . .
H4 H5 2.3289 no . .
H5 H6 2.3260 no . .
H6 H7 2.3452 no . .
H11 H12 2.2956 no . .
H11 H25 2.5771 no . .
H12 H13 2.2635 no . .
H12 H25 3.1203 no . .
H18 H19 2.3532 no . .
H19 H20 2.3086 no . .
H20 H21 2.3333 no . .
H25 H26 2.3345 no . .
H26 H27 2.3328 no . .
H27 H28 2.3430 no . .
H28 H34 2.8721 no . 2_666
H33 H34 2.2960 no . 2_576
H35 H36 2.3238 no . .
Cl1 H12 3.2243 no . 1_465
Cl1 H25 3.0167 no . 1_465
Cl1 H26 2.9593 no . 1_465
Cl2 H5 3.0252 no . 1_655
Cl2 H6 3.2125 no . 1_655
Cl2 H12 3.5331 no . 2_665
Cl2 H18 3.5721 no . 2_566
Cl2 H19 3.2357 no . 2_566
Cl3 H13 2.7774 no . 2_565
Cl3 H27 3.1196 no . 2_665
Cl4 H6 3.2210 no . 2_566
Cl4 H7 2.9734 no . 2_566
Cl4 H13 3.2948 no . 1_556
Cl5 H19 3.4999 no . 2_566
Cl6 H20 3.1905 no . 1_565
Cl6 H21 3.2281 no . 1_565
Cl6 H28 3.2344 no . 1_465
Cl6 H34 3.4366 no . 2_576
Cl7 H4 3.4764 no . 1_655
Cl7 H25 3.2305 no . 1_565
Cl8 H4 3.2171 no . 1_655
Cl8 H27 3.1300 no . 1_465
Cl8 H28 3.4728 no . 1_465
Cl8 H33 3.5338 no . .
Cl9 H21 3.2936 no . 1_565
S1 H34 3.4818 no . .
S2 H33 3.2602 no . 1_655
O1 H26 2.9303 no . 1_465
O1 H36 2.3167 no . 1_455
O2 H4 2.6368 no . 2_475
O2 H5 3.4703 no . 2_475
O3 H5 3.5693 no . 1_655
O3 H18 3.1841 no . 2_566
O3 H19 3.3445 no . 2_566
O4 H26 2.6406 no . 2_665
O4 H27 2.4933 no . 2_665
O5 H20 2.7778 no . 2_566
O6 H6 3.2878 no . 2_566
O6 H35 2.5192 no . 2_666
O7 H6 3.3802 no . 1_655
N1 H4 3.2097 no . 1_655
N1 H5 3.1426 no . 1_655
N1 H27 3.0181 no . 1_465
N1 H36 3.5151 no . 1_455
N2 H5 2.9124 no . 1_655
N2 H6 3.3554 no . 1_655
N2 H19 3.1587 no . 2_566
N2 H20 3.0847 no . 2_566
C1 H4 3.5411 no . 2_475
C1 H26 3.3535 no . 1_465
C1 H36 3.0735 no . 1_455
C2 H35 3.4238 no . 1_455
C2 H36 3.0228 no . 1_455
C3 H36 3.5460 no . 1_455
C5 H35 3.5065 no . 1_455
C6 H35 2.9371 no . 1_455
C7 H35 2.8750 no . 1_455
C7 H36 3.3729 no . 1_455
C8 H18 3.3653 no . 2_566
C8 H26 2.9810 no . 2_665
C8 H27 3.4372 no . 2_665
C9 H18 2.9020 no . 2_566
C9 H26 3.2085 no . 2_665
C9 H27 3.5727 no . 2_665
C10 H11 3.4908 no . 2_665
C10 H18 2.9593 no . 2_566
C11 H11 3.1206 no . 2_665
C11 H18 3.5435 no . 2_566
C13 H13 3.2797 no . 2_565
C14 H13 3.3943 no . 2_565
C14 H18 3.4050 no . 2_566
C14 H27 3.3211 no . 2_665
C15 H35 3.2730 no . 2_666
C16 H35 3.2068 no . 2_666
C17 H7 3.2728 no . 2_566
C17 H35 3.5423 no . 2_666
C18 H7 3.5400 no . 2_566
C20 H21 3.4777 no . 2_566
C21 H21 3.4266 no . 2_566
C26 H36 3.3744 no . 1_545
C27 H33 3.0706 no . 1_645
C28 H33 3.0238 no . 1_645
C29 H4 3.3313 no . 1_655
C29 H5 2.9921 no . 1_655
C29 H19 3.4569 no . 2_566
C29 H27 3.4820 no . 1_465
C30 H5 3.3155 no . 1_655
C30 H20 3.2299 no . 2_566
C31 H5 2.7897 no . 1_655
C31 H19 3.1020 no . 2_566
C31 H20 2.8867 no . 2_566
C33 H28 3.3247 no . 1_465
C36 H26 3.5797 no . 1_565
C38 H28 3.3653 no . 1_465
C38 H33 3.4761 no . .
C39 H21 3.2936 no . 1_565
H4 Cl7 3.4764 no . 1_455
H4 Cl8 3.2171 no . 1_455
H4 O2 2.6368 no . 2_475
H4 N1 3.2097 no . 1_455
H4 C1 3.5411 no . 2_475
H4 C29 3.3313 no . 1_455
H5 Cl2 3.0252 no . 1_455
H5 O2 3.4703 no . 2_475
H5 O3 3.5693 no . 1_455
H5 N1 3.1426 no . 1_455
H5 N2 2.9124 no . 1_455
H5 C29 2.9921 no . 1_455
H5 C30 3.3155 no . 1_455
H5 C31 2.7897 no . 1_455
H5 H19 3.4019 no . 2_466
H6 Cl2 3.2125 no . 1_455
H6 Cl4 3.2210 no . 2_566
H6 O6 3.2878 no . 2_566
H6 O7 3.3802 no . 1_455
H6 N2 3.3554 no . 1_455
H6 H35 3.1475 no . 1_455
H7 Cl4 2.9734 no . 2_566
H7 C17 3.2728 no . 2_566
H7 C18 3.5400 no . 2_566
H7 H18 3.4551 no . 2_566
H7 H35 3.0471 no . 1_455
H7 H36 3.5237 no . 1_455
H11 C10 3.4908 no . 2_665
H11 C11 3.1206 no . 2_665
H11 H11 2.9992 no . 2_665
H12 Cl1 3.2243 no . 1_645
H12 Cl2 3.5331 no . 2_665
H13 Cl3 2.7774 no . 2_565
H13 Cl4 3.2948 no . 1_554
H13 C13 3.2797 no . 2_565
H13 C14 3.3943 no . 2_565
H13 H13 2.8763 no . 2_565
H18 Cl2 3.5721 no . 2_566
H18 O3 3.1841 no . 2_566
H18 C8 3.3653 no . 2_566
H18 C9 2.9020 no . 2_566
H18 C10 2.9593 no . 2_566
H18 C11 3.5435 no . 2_566
H18 C14 3.4050 no . 2_566
H18 H7 3.4551 no . 2_566
H19 Cl2 3.2357 no . 2_566
H19 Cl5 3.4999 no . 2_566
H19 O3 3.3445 no . 2_566
H19 N2 3.1587 no . 2_566
H19 C29 3.4569 no . 2_566
H19 C31 3.1020 no . 2_566
H19 H5 3.4019 no . 2_466
H20 Cl6 3.1905 no . 1_545
H20 O5 2.7778 no . 2_566
H20 N2 3.0847 no . 2_566
H20 C30 3.2299 no . 2_566
H20 C31 2.8867 no . 2_566
H21 Cl6 3.2281 no . 1_545
H21 Cl9 3.2936 no . 1_545
H21 C20 3.4777 no . 2_566
H21 C21 3.4266 no . 2_566
H21 C39 3.2936 no . 1_545
H21 H21 3.5595 no . 2_566
H25 Cl1 3.0167 no . 1_645
H25 Cl7 3.2305 no . 1_545
H26 Cl1 2.9593 no . 1_645
H26 O1 2.9303 no . 1_645
H26 O4 2.6406 no . 2_665
H26 C1 3.3535 no . 1_645
H26 C8 2.9810 no . 2_665
H26 C9 3.2085 no . 2_665
H26 C36 3.5797 no . 1_545
H26 H36 3.0708 no . 1_545
H27 Cl3 3.1196 no . 2_665
H27 Cl8 3.1300 no . 1_645
H27 O4 2.4933 no . 2_665
H27 N1 3.0181 no . 1_645
H27 C8 3.4372 no . 2_665
H27 C9 3.5727 no . 2_665
H27 C14 3.3211 no . 2_665
H27 C29 3.4820 no . 1_645
H27 H33 2.8064 no . 1_645
H28 Cl6 3.2344 no . 1_645
H28 Cl8 3.4728 no . 1_645
H28 C33 3.3247 no . 1_645
H28 C38 3.3653 no . 1_645
H28 H33 2.6959 no . 1_645
H33 Cl8 3.5338 no . .
H33 S2 3.2602 no . 1_455
H33 C27 3.0706 no . 1_465
H33 C28 3.0238 no . 1_465
H33 C38 3.4761 no . .
H33 H27 2.8064 no . 1_465
H33 H28 2.6959 no . 1_465
H34 Cl6 3.4366 no . 2_576
H34 S1 3.4818 no . .
H35 O6 2.5192 no . 2_666
H35 C2 3.4238 no . 1_655
H35 C5 3.5065 no . 1_655
H35 C6 2.9371 no . 1_655
H35 C7 2.8750 no . 1_655
H35 C15 3.2730 no . 2_666
H35 C16 3.2068 no . 2_666
H35 C17 3.5423 no . 2_666
H35 H6 3.1475 no . 1_655
H35 H7 3.0471 no . 1_655
H36 O1 2.3167 no . 1_655
H36 N1 3.5151 no . 1_655
H36 C1 3.0735 no . 1_655
H36 C2 3.0228 no . 1_655
H36 C3 3.5460 no . 1_655
H36 C7 3.3729 no . 1_655
H36 C26 3.3744 no . 1_565
H36 H7 3.5237 no . 1_655
H36 H26 3.0708 no . 1_565

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

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

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

data_RhOAc_TTFTCNQ
_database_code_depnum_ccdc_archive 'CCDC 1536657'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C40 H44 Cl12 N4 O16 Rh4 S4'
_chemical_formula_moiety         'C40 H44 Cl12 N4 O16 Rh4 S4'
_chemical_formula_weight         1802.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.2790(6)
_cell_length_b                   13.8112(11)
_cell_length_c                   14.0825(13)
_cell_angle_alpha                91.101(6)
_cell_angle_beta                 97.128(5)
_cell_angle_gamma                90.515(4)
_cell_volume                     1597.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4346
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      30.88
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888.00
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.872

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

_diffrn_ambient_temperature      97
_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 14.629
_diffrn_reflns_number            10533
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_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             5470
_reflns_number_gt                4564
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2091
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5469
_refine_ls_number_parameters     361
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1240P)²+9.9728P] 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         2.150
_refine_diff_density_min         -2.070
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.06629(7) 0.52685(4) 0.07637(4) 0.0267(3) Uani 1.0 2 d . . .
Rh2 Rh 0.07126(7) 0.92617(4) 0.48863(4) 0.0223(3) Uani 1.0 2 d . . .
Cl1 Cl 0.5036(6) 1.0590(4) 0.1626(3) 0.0973(14) Uani 1.0 2 d . . .
Cl2 Cl 0.4209(6) 1.2011(4) 0.3093(3) 0.0989(14) Uani 1.0 2 d . . .
Cl3 Cl -0.3375(4) 0.6640(2) 0.2575(3) 0.0644(8) Uani 1.0 2 d . . .
Cl4 Cl -0.2627(4) 0.8600(2) 0.20096(17) 0.0534(7) Uani 1.0 2 d . . .
Cl5 Cl 0.2360(3) 0.83853(17) 0.20650(16) 0.0451(6) Uani 1.0 2 d . . .
Cl6 Cl 0.2538(7) 0.8436(4) 0.0006(3) 0.1108(16) Uani 1.0 2 d . . .
S1 S 0.0715(4) 0.52902(17) 0.65151(18) 0.0510(7) Uani 1.0 2 d . . .
S2 S -0.1140(4) 0.64038(18) 0.50350(18) 0.0509(7) Uani 1.0 2 d . . .
O1 O 0.2607(7) 0.5653(5) 0.0098(5) 0.0388(15) Uani 1.0 2 d . . .
O2 O 0.1337(7) 0.5182(5) -0.1346(4) 0.0359(14) Uani 1.0 2 d . . .
O3 O -0.0386(7) 0.6581(4) 0.0501(4) 0.0317(13) Uani 1.0 2 d . . .
O4 O -0.1611(7) 0.6089(5) -0.0956(4) 0.0351(14) Uani 1.0 2 d . . .
O5 O 0.2833(6) 1.0027(4) 0.5210(4) 0.0294(12) Uani 1.0 2 d . . .
O6 O 0.1487(6) 1.1429(4) 0.5399(4) 0.0265(12) Uani 1.0 2 d . . .
O7 O 0.0695(7) 0.9610(4) 0.3489(4) 0.0276(12) Uani 1.0 2 d . . .
O8 O -0.0693(7) 1.0991(4) 0.3699(4) 0.0284(12) Uani 1.0 2 d . . .
N1 N 0.1885(10) 0.5807(6) 0.2144(6) 0.0394(18) Uani 1.0 2 d . . .
N2 N 0.1918(8) 0.7871(5) 0.4581(5) 0.0307(15) Uani 1.0 2 d . . .
C1 C 0.2549(11) 0.5522(8) -0.0800(7) 0.043(3) Uani 1.0 2 d . . .
C2 C 0.4031(13) 0.5814(9) -0.1256(8) 0.059(3) Uani 1.0 2 d . . .
C3 C -0.1291(10) 0.6712(7) -0.0272(6) 0.0323(18) Uani 1.0 2 d . . .
C4 C -0.2091(12) 0.7687(7) -0.0427(7) 0.039(2) Uani 1.0 2 d . . .
C5 C 0.2773(9) 1.0927(6) 0.5399(6) 0.0264(16) Uani 1.0 2 d . . .
C6 C 0.4366(10) 1.1459(7) 0.5643(7) 0.039(2) Uani 1.0 2 d . . .
C7 C 0.0016(10) 1.0395(7) 0.3192(6) 0.0307(18) Uani 1.0 2 d . . .
C8 C 0.0064(12) 1.0654(7) 0.2157(6) 0.039(2) Uani 1.0 2 d . . .
C9 C 0.2350(10) 0.6049(6) 0.2935(6) 0.0299(17) Uani 1.0 2 d . . .
C10 C 0.2924(10) 0.6289(6) 0.3891(6) 0.0273(17) Uani 1.0 2 d . . .
C11 C 0.2360(10) 0.7171(6) 0.4267(6) 0.0289(17) Uani 1.0 2 d . . .
C12 C 0.3955(10) 0.5647(5) 0.4439(5) 0.0239(16) Uani 1.0 2 d . . .
C13 C 0.4524(10) 0.4786(6) 0.4036(5) 0.0270(17) Uani 1.0 2 d . . .
C14 C 0.4467(10) 0.5841(6) 0.5433(5) 0.0266(17) Uani 1.0 2 d . . .
C15 C 0.0022(15) 0.6392(7) 0.6858(7) 0.051(3) Uani 1.0 2 d . . .
C16 C -0.0830(14) 0.6888(7) 0.6174(7) 0.049(3) Uani 1.0 2 d . . .
C17 C -0.0082(13) 0.5365(7) 0.5336(7) 0.046(3) Uani 1.0 2 d . . .
C18 C 0.494(3) 1.0785(12) 0.2894(9) 0.101(6) Uani 1.0 2 d . . .
C19 C -0.1778(12) 0.7497(9) 0.2442(7) 0.055(3) Uani 1.0 2 d . . .
C20 C 0.3096(12) 0.7839(8) 0.1059(7) 0.045(3) Uani 1.0 2 d . . .
H2A H 0.4971 0.5443 -0.0979 0.0703 Uiso 1.0 2 calc R . .
H2B H 0.4251 0.6507 -0.1140 0.0703 Uiso 1.0 2 calc R . .
H2C H 0.3832 0.5681 -0.1947 0.0703 Uiso 1.0 2 calc R . .
H4A H -0.1251 0.8194 -0.0404 0.0468 Uiso 1.0 2 calc R . .
H4B H -0.2784 0.7813 0.0076 0.0468 Uiso 1.0 2 calc R . .
H4C H -0.2757 0.7684 -0.1053 0.0468 Uiso 1.0 2 calc R . .
H6A H 0.4421 1.1745 0.6288 0.0464 Uiso 1.0 2 calc R . .
H6B H 0.4452 1.1974 0.5181 0.0464 Uiso 1.0 2 calc R . .
H6C H 0.5265 1.1006 0.5618 0.0464 Uiso 1.0 2 calc R . .
H8A H 0.0660 1.1266 0.2127 0.0472 Uiso 1.0 2 calc R . .
H8B H -0.1050 1.0722 0.1838 0.0472 Uiso 1.0 2 calc R . .
H8C H 0.0613 1.0140 0.1834 0.0472 Uiso 1.0 2 calc R . .
H13 H 0.4198 0.4638 0.3378 0.0324 Uiso 1.0 2 calc R . .
H14 H 0.4105 0.6409 0.5730 0.0319 Uiso 1.0 2 calc R . .
H15 H 0.0235 0.6633 0.7499 0.0615 Uiso 1.0 2 calc R . .
H16 H -0.1263 0.7502 0.6313 0.0584 Uiso 1.0 2 calc R . .
H18A H 0.6031 1.0704 0.3256 0.1207 Uiso 1.0 2 calc R . .
H18B H 0.4189 1.0304 0.3123 0.1207 Uiso 1.0 2 calc R . .
H19A H -0.1109 0.7614 0.3067 0.0657 Uiso 1.0 2 calc R . .
H19B H -0.1064 0.7232 0.1988 0.0657 Uiso 1.0 2 calc R . .
H20A H 0.4299 0.7816 0.1177 0.0536 Uiso 1.0 2 calc R . .
H20B H 0.2682 0.7164 0.0985 0.0536 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh1 Rh1 2.3916(8) yes . 2_565
Rh1 O1 2.032(6) yes . .
Rh1 O2 2.034(6) yes . 2_565
Rh1 O3 2.038(6) yes . .
Rh1 O4 2.049(6) yes . 2_565
Rh1 N1 2.191(7) yes . .
Rh2 Rh2 2.4012(9) yes . 2_576
Rh2 O5 2.038(5) yes . .
Rh2 O6 2.039(5) yes . 2_576
Rh2 O7 2.033(6) yes . .
Rh2 O8 2.031(6) yes . 2_576
Rh2 N2 2.231(7) yes . .
Cl1 C18 1.812(14) yes . .
Cl2 C18 1.830(17) yes . .
Cl3 C19 1.796(12) yes . .
Cl4 C19 1.770(12) yes . .
Cl5 C20 1.768(11) yes . .
Cl6 C20 1.726(11) yes . .
S1 C15 1.713(10) yes . .
S1 C17 1.714(10) yes . .
S2 C16 1.714(10) yes . .
S2 C17 1.721(10) yes . .
O1 C1 1.269(12) yes . .
O2 C1 1.267(11) yes . .
O3 C3 1.260(10) yes . .
O4 C3 1.279(10) yes . .
O5 C5 1.269(10) yes . .
O6 C5 1.276(10) yes . .
O7 C7 1.279(10) yes . .
O8 C7 1.273(10) yes . .
N1 C9 1.173(11) yes . .
N2 C11 1.137(11) yes . .
C1 C2 1.509(15) yes . .
C3 C4 1.513(13) yes . .
C5 C6 1.503(12) yes . .
C7 C8 1.513(12) yes . .
C9 C10 1.404(11) yes . .
C10 C11 1.425(12) yes . .
C10 C12 1.410(11) yes . .
C12 C13 1.417(11) yes . .
C12 C14 1.431(10) yes . .
C13 C14 1.374(11) yes . 2_666
C15 C16 1.327(14) yes . .
C17 C17 1.389(14) yes . 2_566
C2 H2A 0.980 no . .
C2 H2B 0.980 no . .
C2 H2C 0.980 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Rh1 Rh1 O1 87.86(16) yes 2_565 . .
Rh1 Rh1 O2 88.19(15) yes 2_565 . 2_565
Rh1 Rh1 O3 87.60(15) yes 2_565 . .
Rh1 Rh1 O4 88.75(16) yes 2_565 . 2_565
Rh1 Rh1 N1 178.2(2) yes 2_565 . .
O1 Rh1 O2 175.8(3) yes . . 2_565
O1 Rh1 O3 91.4(3) yes . . .
O1 Rh1 O4 89.5(3) yes . . 2_565
O1 Rh1 N1 91.2(3) yes . . .
O2 Rh1 O3 89.9(3) yes 2_565 . .
O2 Rh1 O4 89.0(3) yes 2_565 . 2_565
O2 Rh1 N1 92.8(3) yes 2_565 . .
O3 Rh1 O4 176.2(2) yes . . 2_565
O3 Rh1 N1 90.9(3) yes . . .
O4 Rh1 N1 92.8(3) yes 2_565 . .
Rh2 Rh2 O5 87.88(16) yes 2_576 . .
Rh2 Rh2 O6 88.43(15) yes 2_576 . 2_576
Rh2 Rh2 O7 88.10(16) yes 2_576 . .
Rh2 Rh2 O8 88.13(16) yes 2_576 . 2_576
Rh2 Rh2 N2 175.99(16) yes 2_576 . .
O5 Rh2 O6 176.2(3) yes . . 2_576
O5 Rh2 O7 89.4(3) yes . . .
O5 Rh2 O8 89.3(3) yes . . 2_576
O5 Rh2 N2 94.9(3) yes . . .
O6 Rh2 O7 91.6(2) yes 2_576 . .
O6 Rh2 O8 89.4(2) yes 2_576 . 2_576
O6 Rh2 N2 88.8(3) yes 2_576 . .
O7 Rh2 O8 176.1(3) yes . . 2_576
O7 Rh2 N2 89.0(3) yes . . .
O8 Rh2 N2 94.8(3) yes 2_576 . .
C15 S1 C17 95.6(5) yes . . .
C16 S2 C17 94.0(5) yes . . .
Rh1 O1 C1 119.5(6) yes . . .
Rh1 O2 C1 119.1(6) yes 2_565 . .
Rh1 O3 C3 119.9(6) yes . . .
Rh1 O4 C3 117.7(5) yes 2_565 . .
Rh2 O5 C5 119.1(5) yes . . .
Rh2 O6 C5 118.3(5) yes 2_576 . .
Rh2 O7 C7 119.0(5) yes . . .
Rh2 O8 C7 119.3(5) yes 2_576 . .
Rh1 N1 C9 170.7(8) yes . . .
Rh2 N2 C11 167.3(6) yes . . .
O1 C1 O2 125.2(9) yes . . .
O1 C1 C2 117.3(8) yes . . .
O2 C1 C2 117.4(9) yes . . .
O3 C3 O4 125.9(8) yes . . .
O3 C3 C4 118.3(8) yes . . .
O4 C3 C4 115.7(7) yes . . .
O5 C5 O6 126.3(7) yes . . .
O5 C5 C6 117.2(7) yes . . .
O6 C5 C6 116.5(7) yes . . .
O7 C7 O8 125.4(8) yes . . .
O7 C7 C8 118.0(8) yes . . .
O8 C7 C8 116.6(8) yes . . .
N1 C9 C10 177.1(9) yes . . .
C9 C10 C11 116.8(7) yes . . .
C9 C10 C12 119.7(7) yes . . .
C11 C10 C12 123.4(7) yes . . .
N2 C11 C10 178.9(9) yes . . .
C10 C12 C13 121.9(7) yes . . .
C10 C12 C14 120.9(7) yes . . .
C13 C12 C14 117.2(7) yes . . .
C12 C13 C14 122.1(7) yes . . 2_666
C12 C14 C13 120.7(7) yes . . 2_666
S1 C15 C16 115.8(8) yes . . .
S2 C16 C15 119.0(8) yes . . .
S1 C17 S2 115.5(6) yes . . .
S1 C17 C17 122.9(8) yes . . 2_566
S2 C17 C17 121.5(8) yes . . 2_566
Cl1 C18 Cl2 109.1(8) yes . . .
Cl3 C19 Cl4 109.8(6) yes . . .
Cl5 C20 Cl6 113.6(6) yes . . .
C1 C2 H2A 109.473 no . . .
C1 C2 H2B 109.472 no . . .
C1 C2 H2C 109.469 no . . .
H2A C2 H2B 109.475 no . . .
H2A C2 H2C 109.473 no . . .
H2B C2 H2C 109.465 no . . .
C3 C4 H4A 109.472 no . . .
C3 C4 H4B 109.468 no . . .
C3 C4 H4C 109.470 no . . .
H4A C4 H4B 109.474 no . . .
H4A C4 H4C 109.474 no . . .
H4B C4 H4C 109.468 no . . .
C5 C6 H6A 109.477 no . . .
C5 C6 H6B 109.472 no . . .
C5 C6 H6C 109.470 no . . .
H6A C6 H6B 109.467 no . . .
H6A C6 H6C 109.470 no . . .
H6B C6 H6C 109.471 no . . .
C7 C8 H8A 109.470 no . . .
C7 C8 H8B 109.474 no . . .
C7 C8 H8C 109.471 no . . .
H8A C8 H8B 109.471 no . . .
H8A C8 H8C 109.474 no . . .
H8B C8 H8C 109.468 no . . .
C12 C13 H13 118.964 no . . .
C14 C13 H13 118.955 no 2_666 . .
C12 C14 H14 119.633 no . . .
C13 C14 H14 119.641 no 2_666 . .
S1 C15 H15 122.098 no . . .
C16 C15 H15 122.102 no . . .
S2 C16 H16 120.483 no . . .
C15 C16 H16 120.487 no . . .
Cl1 C18 H18A 109.865 no . . .
Cl1 C18 H18B 109.866 no . . .
Cl2 C18 H18A 109.863 no . . .
Cl2 C18 H18B 109.857 no . . .
H18A C18 H18B 108.284 no . . .
Cl3 C19 H19A 109.694 no . . .
Cl3 C19 H19B 109.698 no . . .
Cl4 C19 H19A 109.697 no . . .
Cl4 C19 H19B 109.696 no . . .
H19A C19 H19B 108.188 no . . .
Cl5 C20 H20A 108.844 no . . .
Cl5 C20 H20B 108.845 no . . .
Cl6 C20 H20A 108.841 no . . .
Cl6 C20 H20B 108.843 no . . .
H20A C20 H20B 107.693 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 S2 3.221(4) no . 2_566
O1 C3 3.539(10) no . .
O1 C3 3.456(11) no . 2_565
O2 C3 3.502(11) no . .
O2 C3 3.504(11) no . 2_565
O3 C1 3.531(12) no . .
O3 C1 3.459(12) no . 2_565
O4 C1 3.520(11) no . .
O4 C1 3.511(12) no . 2_565
O5 C7 3.494(9) no . .
O5 C7 3.508(10) no . 2_576
O6 C7 3.469(10) no . .
O6 C7 3.547(10) no . 2_576
O7 C5 3.480(9) no . .
O7 C5 3.517(10) no . 2_576
O8 C5 3.504(9) no . .
O8 C5 3.491(10) no . 2_576
N1 C11 3.481(11) no . .
N1 C12 3.477(10) no . .
N1 C13 3.552(11) no . .
N2 C9 3.441(11) no . .
N2 C12 3.532(11) no . .
C9 C13 2.856(11) no . .
C11 C14 2.930(11) no . .
C12 C12 2.858(10) no . 2_666
C13 C13 2.782(10) no . 2_666
C14 C14 2.803(11) no . 2_666
Cl1 Cl4 3.388(6) no . 1_655
Cl1 Cl6 3.513(7) no . 2_675
Cl2 C16 3.455(13) no . 2_576
Cl3 O2 3.579(7) no . 2_565
Cl4 Cl1 3.388(6) no . 1_455
Cl4 O7 3.500(6) no . .
Cl4 C7 3.542(9) no . .
Cl4 C8 3.578(10) no . .
Cl5 O7 3.063(6) no . .
Cl5 N1 3.585(8) no . .
Cl5 C9 3.474(9) no . .
Cl5 C11 3.553(9) no . .
Cl6 Cl1 3.513(7) no . 2_675
S1 O2 2.999(6) no . 1_556
S1 N1 3.399(9) no . 2_566
S1 C9 3.304(9) no . 2_566
S2 O6 3.075(6) no . 2_576
S2 N2 3.360(8) no . .
S2 C11 3.385(9) no . .
O1 C20 3.286(12) no . .
O2 Cl3 3.579(7) no . 2_565
O2 S1 2.999(6) no . 1_554
O2 C15 3.145(11) no . 1_554
O3 C19 3.328(12) no . .
O3 C20 3.353(12) no . .
O4 C2 3.596(12) no . 1_455
O4 C15 3.543(12) no . 1_554
O5 C6 3.422(11) no . 2_676
O5 C18 3.274(15) no . 2_676
O6 S2 3.075(6) no . 2_576
O6 C16 3.244(11) no . 2_576
O6 C19 3.339(12) no . 2_576
O7 Cl4 3.500(6) no . .
O7 Cl5 3.063(6) no . .
O8 C16 3.173(11) no . 2_576
N1 Cl5 3.585(8) no . .
N1 S1 3.399(9) no . 2_566
N1 C20 3.422(13) no . .
N2 S2 3.360(8) no . .
N2 C6 3.258(11) no . 2_676
C2 O4 3.596(12) no . 1_655
C6 O5 3.422(11) no . 2_676
C6 N2 3.258(11) no . 2_676
C6 C11 3.279(12) no . 2_676
C7 Cl4 3.542(9) no . .
C8 Cl4 3.578(10) no . .
C9 Cl5 3.474(9) no . .
C9 S1 3.304(9) no . 2_566
C10 C17 3.545(13) no . 2_566
C11 Cl5 3.553(9) no . .
C11 S2 3.385(9) no . .
C11 C6 3.279(12) no . 2_676
C12 C17 3.539(13) no . 2_566
C15 O2 3.145(11) no . 1_556
C15 O4 3.543(12) no . 1_556
C16 Cl2 3.455(13) no . 2_576
C16 O6 3.244(11) no . 2_576
C16 O8 3.173(11) no . 2_576
C17 C10 3.545(13) no . 2_566
C17 C12 3.539(13) no . 2_566
C18 O5 3.274(15) no . 2_676
C19 O3 3.328(12) no . .
C19 O6 3.339(12) no . 2_576
C20 O1 3.286(12) no . .
C20 O3 3.353(12) no . .
C20 N1 3.422(13) no . .
S1 H16 3.4789 no . .
S2 H15 3.5219 no . .
O1 H2A 2.6347 no . .
O1 H2B 2.6309 no . .
O1 H2C 3.1713 no . .
O2 H2A 3.0059 no . .
O2 H2B 2.9972 no . .
O2 H2C 2.4275 no . .
O3 H4A 2.6472 no . .
O3 H4B 2.6457 no . .
O3 H4C 3.1746 no . .
O4 H4A 2.9969 no . .
O4 H4B 2.9977 no . .
O4 H4C 2.4062 no . .
O5 H6A 2.9963 no . .
O5 H6B 2.9972 no . .
O5 H6C 2.4189 no . .
O6 H6A 2.6203 no . .
O6 H6B 2.6167 no . .
O6 H6C 3.1656 no . .
O7 H8A 3.0108 no . .
O7 H8B 3.0310 no . .
O7 H8C 2.4489 no . .
O8 H8A 2.6346 no . .
O8 H8B 2.6190 no . .
O8 H8C 3.1709 no . .
N1 H13 2.9385 no . .
N2 H14 3.0722 no . .
C9 H13 2.5283 no . .
C10 H13 2.6466 no . .
C10 H14 2.6534 no . .
C11 H14 2.6105 no . .
C12 H13 3.2906 no . 2_666
C12 H14 3.2935 no . 2_666
C13 H14 3.2932 no . .
C14 H13 3.2912 no . .
C17 H15 3.4636 no . .
C17 H16 3.4337 no . .
H13 H14 2.3038 no . 2_666
H15 H16 2.3141 no . .
Rh1 H19B 3.5881 no . .
Rh1 H20B 3.0827 no . .
Rh2 H6C 3.5110 no . 2_676
Rh2 H18A 3.5155 no . 2_676
Rh2 H19A 3.5737 no . .
Cl1 H4C 3.1106 no . 2_575
Cl1 H8B 3.2203 no . 1_655
Cl2 H4C 3.0119 no . 2_575
Cl2 H6B 2.9242 no . .
Cl2 H8A 3.2312 no . .
Cl2 H14 2.9484 no . 2_676
Cl2 H16 2.7602 no . 2_576
Cl3 H2C 3.3148 no . 2_565
Cl3 H6A 2.9195 no . 2_576
Cl3 H20A 3.0755 no . 1_455
Cl4 H4B 2.8992 no . .
Cl4 H6A 3.0154 no . 2_576
Cl4 H8B 3.2228 no . .
Cl4 H8C 3.4444 no . .
Cl4 H20A 2.8608 no . 1_455
Cl5 H6A 3.3169 no . 2_676
Cl5 H8C 2.8370 no . .
Cl5 H18B 3.2793 no . .
Cl5 H19A 3.5192 no . .
Cl5 H19B 3.2281 no . .
Cl6 H2B 3.4907 no . .
Cl6 H4A 3.1316 no . .
Cl6 H8B 2.9935 no . 2_575
S1 H2C 3.1914 no . 1_556
S1 H14 3.4996 no . .
S2 H6B 3.5440 no . 2_576
S2 H19A 3.2665 no . .
O1 H2A 2.7126 no . 2_665
O1 H20A 3.5237 no . .
O1 H20B 2.4076 no . .
O2 H15 2.7002 no . 1_554
O2 H19B 3.4355 no . 2_565
O3 H19B 2.3953 no . .
O3 H20B 2.6595 no . .
O4 H2A 2.9560 no . 1_455
O4 H2B 3.4581 no . 1_455
O4 H15 2.9162 no . 1_554
O5 H6C 2.5112 no . 2_676
O5 H18A 2.4832 no . 2_676
O5 H18B 3.3019 no . .
O5 H18B 3.2279 no . 2_676
O6 H16 2.8379 no . 2_576
O6 H19A 2.5651 no . 2_576
O7 H6C 3.5418 no . 2_676
O7 H18B 3.1456 no . .
O7 H19A 3.1349 no . .
O8 H16 2.6273 no . 2_576
O8 H18A 2.7299 no . 1_455
N1 H19B 3.1389 no . .
N1 H20B 2.6408 no . .
N2 H6A 3.4468 no . 2_676
N2 H6B 2.9873 no . 2_676
N2 H6C 2.8337 no . 2_676
N2 H19A 3.0957 no . .
C1 H2A 3.3418 no . 2_665
C1 H15 3.2897 no . 1_554
C1 H20B 3.3438 no . .
C2 H13 3.5358 no . 2_665
C3 H2A 3.5649 no . 1_455
C3 H15 3.5262 no . 1_554
C3 H19B 3.2321 no . .
C3 H20B 3.5803 no . .
C4 H2B 3.4534 no . 1_455
C4 H8A 3.1676 no . 2_575
C4 H19B 3.4721 no . .
C5 H6C 3.5107 no . 2_676
C5 H16 3.4030 no . 2_576
C5 H18A 3.0638 no . 2_676
C5 H18B 3.5303 no . 2_676
C5 H19A 3.3537 no . 2_576
C6 H18A 3.4253 no . 2_676
C6 H18B 3.1754 no . 2_676
C7 H16 3.1100 no . 2_576
C7 H18A 3.3421 no . 1_455
C7 H18B 3.4723 no . .
C8 H4A 3.2119 no . 2_575
C8 H16 3.3657 no . 2_576
C8 H18B 3.5568 no . .
C9 H19B 3.4162 no . .
C9 H20B 3.2134 no . .
C10 H6A 3.5108 no . 2_676
C10 H6B 3.3569 no . 2_676
C11 H6A 3.2315 no . 2_676
C11 H6B 2.8924 no . 2_676
C11 H6C 3.1686 no . 2_676
C11 H19A 3.2161 no . .
C12 H6B 3.5361 no . 2_676
C13 H2C 3.4432 no . 2_665
C14 H6B 3.3026 no . 2_676
C15 H2C 3.5424 no . 1_556
C15 H8A 3.5880 no . 2_576
C16 H8A 3.4522 no . 2_576
C18 H6C 3.2899 no . 2_676
C19 H4B 3.3695 no . .
C19 H6A 3.1657 no . 2_576
C19 H20A 3.5405 no . 1_455
H2A O1 2.7126 no . 2_665
H2A O4 2.9560 no . 1_655
H2A C1 3.3418 no . 2_665
H2A C3 3.5649 no . 1_655
H2A H2A 3.0322 no . 2_665
H2A H13 3.5315 no . 2_665
H2B Cl6 3.4907 no . .
H2B O4 3.4581 no . 1_655
H2B C4 3.4534 no . 1_655
H2B H4B 3.3122 no . 1_655
H2B H4C 2.9393 no . 1_655
H2B H20B 3.5141 no . .
H2C Cl3 3.3148 no . 2_565
H2C S1 3.1914 no . 1_554
H2C C13 3.4432 no . 2_665
H2C C15 3.5424 no . 1_554
H2C H13 2.7763 no . 2_665
H2C H14 3.4738 no . 1_554
H2C H15 3.2778 no . 1_554
H4A Cl6 3.1316 no . .
H4A C8 3.2119 no . 2_575
H4A H8A 2.6532 no . 2_575
H4A H8B 3.3121 no . 2_575
H4A H8C 3.1703 no . 2_575
H4B Cl4 2.8992 no . .
H4B C19 3.3695 no . .
H4B H2B 3.3122 no . 1_455
H4B H19B 3.0116 no . .
H4B H20A 3.0276 no . 1_455
H4C Cl1 3.1106 no . 2_575
H4C Cl2 3.0119 no . 2_575
H4C H2B 2.9393 no . 1_455
H4C H8A 2.8445 no . 2_575
H6A Cl3 2.9195 no . 2_576
H6A Cl4 3.0154 no . 2_576
H6A Cl5 3.3169 no . 2_676
H6A N2 3.4468 no . 2_676
H6A C10 3.5108 no . 2_676
H6A C11 3.2315 no . 2_676
H6A C19 3.1657 no . 2_576
H6A H18A 3.4812 no . 2_676
H6A H18B 3.1518 no . 2_676
H6A H19A 3.1234 no . 2_576
H6B Cl2 2.9242 no . .
H6B S2 3.5440 no . 2_576
H6B N2 2.9873 no . 2_676
H6B C10 3.3569 no . 2_676
H6B C11 2.8924 no . 2_676
H6B C12 3.5361 no . 2_676
H6B C14 3.3026 no . 2_676
H6B H14 2.9165 no . 2_676
H6B H16 3.2612 no . 2_576
H6B H18A 3.5875 no . .
H6C Rh2 3.5110 no . 2_676
H6C O5 2.5112 no . 2_676
H6C O7 3.5418 no . 2_676
H6C N2 2.8337 no . 2_676
H6C C5 3.5107 no . 2_676
H6C C11 3.1686 no . 2_676
H6C C18 3.2899 no . 2_676
H6C H6C 3.2483 no . 2_676
H6C H18A 3.4805 no . .
H6C H18A 3.1262 no . 2_676
H6C H18B 2.5621 no . 2_676
H8A Cl2 3.2312 no . .
H8A C4 3.1676 no . 2_575
H8A C15 3.5880 no . 2_576
H8A C16 3.4522 no . 2_576
H8A H4A 2.6532 no . 2_575
H8A H4C 2.8445 no . 2_575
H8A H15 3.0528 no . 2_576
H8A H16 2.7452 no . 2_576
H8A H18B 3.3756 no . .
H8B Cl1 3.2203 no . 1_455
H8B Cl4 3.2228 no . .
H8B Cl6 2.9935 no . 2_575
H8B H4A 3.3121 no . 2_575
H8B H18A 3.3204 no . 1_455
H8C Cl4 3.4444 no . .
H8C Cl5 2.8370 no . .
H8C H4A 3.1703 no . 2_575
H8C H18B 3.2790 no . .
H13 C2 3.5358 no . 2_665
H13 H2A 3.5315 no . 2_665
H13 H2C 2.7763 no . 2_665
H14 Cl2 2.9484 no . 2_676
H14 S1 3.4996 no . .
H14 H2C 3.4738 no . 1_556
H14 H6B 2.9165 no . 2_676
H15 O2 2.7002 no . 1_556
H15 O4 2.9162 no . 1_556
H15 C1 3.2897 no . 1_556
H15 C3 3.5262 no . 1_556
H15 H2C 3.2778 no . 1_556
H15 H8A 3.0528 no . 2_576
H16 Cl2 2.7602 no . 2_576
H16 O6 2.8379 no . 2_576
H16 O8 2.6273 no . 2_576
H16 C5 3.4030 no . 2_576
H16 C7 3.1100 no . 2_576
H16 C8 3.3657 no . 2_576
H16 H6B 3.2612 no . 2_576
H16 H8A 2.7452 no . 2_576
H18A Rh2 3.5155 no . 2_676
H18A O5 2.4832 no . 2_676
H18A O8 2.7299 no . 1_655
H18A C5 3.0638 no . 2_676
H18A C6 3.4253 no . 2_676
H18A C7 3.3421 no . 1_655
H18A H6A 3.4812 no . 2_676
H18A H6B 3.5875 no . .
H18A H6C 3.4805 no . .
H18A H6C 3.1262 no . 2_676
H18A H8B 3.3204 no . 1_655
H18B Cl5 3.2793 no . .
H18B O5 3.3019 no . .
H18B O5 3.2279 no . 2_676
H18B O7 3.1456 no . .
H18B C5 3.5303 no . 2_676
H18B C6 3.1754 no . 2_676
H18B C7 3.4723 no . .
H18B C8 3.5568 no . .
H18B H6A 3.1518 no . 2_676
H18B H6C 2.5621 no . 2_676
H18B H8A 3.3756 no . .
H18B H8C 3.2790 no . .
H19A Rh2 3.5737 no . .
H19A Cl5 3.5192 no . .
H19A S2 3.2665 no . .
H19A O6 2.5651 no . 2_576
H19A O7 3.1349 no . .
H19A N2 3.0957 no . .
H19A C5 3.3537 no . 2_576
H19A C11 3.2161 no . .
H19A H6A 3.1234 no . 2_576
H19B Rh1 3.5881 no . .
H19B Cl5 3.2281 no . .
H19B O2 3.4355 no . 2_565
H19B O3 2.3953 no . .
H19B N1 3.1389 no . .
H19B C3 3.2321 no . .
H19B C4 3.4721 no . .
H19B C9 3.4162 no . .
H19B H4B 3.0116 no . .
H19B H20B 3.5645 no . .
H20A Cl3 3.0755 no . 1_655
H20A Cl4 2.8608 no . 1_655
H20A O1 3.5237 no . .
H20A C19 3.5405 no . 1_655
H20A H4B 3.0276 no . 1_655
H20B Rh1 3.0827 no . .
H20B O1 2.4076 no . .
H20B O3 2.6595 no . .
H20B N1 2.6408 no . .
H20B C1 3.3438 no . .
H20B C3 3.5803 no . .
H20B C9 3.2134 no . .
H20B H2B 3.5141 no . .
H20B H19B 3.5645 no . .

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

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

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