# 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_complex
_audit_block_doi                 10.5517/cc142rzy
_database_code_depnum_ccdc_archive 'CCDC 1045350'
_audit_update_record             
;
2015-01-24 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 N4 Rh2 S4'
_chemical_formula_weight         760.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.9143(19)
_cell_length_b                   14.3411(18)
_cell_length_c                   13.2230(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.709(2)
_cell_angle_gamma                90
_cell_volume                     2983.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4908
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.84

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.412
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19582
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6442
_reflns_number_gt                4638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1040P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6442
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.94205(3) 0.04047(3) 0.59591(3) 0.02210(16) Uani 1 1 d . . . . .
S1 S 0.96784(10) 0.18817(10) 0.52951(12) 0.0298(3) Uani 1 1 d . . . . .
S2 S 1.08433(9) 0.00675(10) 0.58028(11) 0.0246(3) Uani 1 1 d . . . . .
N1 N 1.1115(4) 0.2852(4) 0.5635(4) 0.0380(13) Uani 1 1 d . . . . .
N2 N 1.2138(3) 0.1260(4) 0.6064(4) 0.0330(12) Uani 1 1 d . . . . .
C1 C 1.0771(4) 0.1993(4) 0.5623(4) 0.0289(13) Uani 1 1 d . . . . .
C2 C 1.1305(3) 0.1201(4) 0.5844(4) 0.0238(12) Uani 1 1 d . . . . .
C3 C 1.2465(5) 0.2116(5) 0.6073(5) 0.0426(17) Uani 1 1 d . . . . .
H3 H 1.3064 0.2187 0.6224 0.051 Uiso 1 1 calc R U . . .
C4 C 1.1970(4) 0.2898(5) 0.5874(5) 0.0378(16) Uani 1 1 d . . . . .
H4 H 1.2238 0.3491 0.5905 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8201(4) 0.0199(5) 0.6548(5) 0.0296(14) Uani 1 1 d . . . . .
C6 C 0.8741(4) -0.0606(4) 0.6806(4) 0.0284(13) Uani 1 1 d . . . . .
C7 C 0.9483(4) -0.0294(4) 0.7444(4) 0.0295(13) Uani 1 1 d . . . . .
C8 C 0.9423(4) 0.0711(4) 0.7558(4) 0.0294(13) Uani 1 1 d . . . . .
C9 C 0.8619(4) 0.0990(4) 0.7041(5) 0.0327(14) Uani 1 1 d . . . . .
C10 C 0.7312(4) 0.0174(7) 0.5949(6) 0.050(2) Uani 1 1 d . . . . .
H10A H 0.6910 -0.0025 0.6399 0.074 Uiso 1 1 calc R U . . .
H10B H 0.7294 -0.0265 0.5379 0.074 Uiso 1 1 calc R U . . .
H10C H 0.7156 0.0798 0.5682 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8502(5) -0.1595(5) 0.6573(5) 0.0386(16) Uani 1 1 d . . . . .
H11A H 0.9005 -0.1945 0.6449 0.058 Uiso 1 1 calc R U . . .
H11B H 0.8069 -0.1621 0.5962 0.058 Uiso 1 1 calc R U . . .
H11C H 0.8274 -0.1869 0.7154 0.058 Uiso 1 1 calc R U . . .
C12 C 1.0184(4) -0.0908(5) 0.7928(5) 0.0364(15) Uani 1 1 d . . . . .
H12A H 1.0164 -0.0955 0.8663 0.055 Uiso 1 1 calc R U . . .
H12B H 1.0731 -0.0644 0.7820 0.055 Uiso 1 1 calc R U . . .
H12C H 1.0117 -0.1530 0.7619 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0066(4) 0.1304(5) 0.8196(5) 0.0401(16) Uani 1 1 d . . . . .
H13A H 1.0046 0.1937 0.7914 0.060 Uiso 1 1 calc R U . . .
H13B H 1.0634 0.1041 0.8194 0.060 Uiso 1 1 calc R U . . .
H13C H 0.9941 0.1325 0.8899 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8271(5) 0.1958(5) 0.7046(6) 0.0461(18) Uani 1 1 d . . . . .
H14A H 0.8118 0.2095 0.7721 0.069 Uiso 1 1 calc R U . . .
H14B H 0.7766 0.2011 0.6525 0.069 Uiso 1 1 calc R U . . .
H14C H 0.8703 0.2403 0.6895 0.069 Uiso 1 1 calc R U . . .
Rh2 Rh 0.46629(3) 0.02188(3) 0.86876(3) 0.02584(16) Uani 1 1 d . . . . .
S3 S 0.54600(10) 0.09957(11) 1.00811(11) 0.0297(3) Uani 1 1 d . . . . .
S4 S 0.59407(10) -0.05339(12) 0.84771(13) 0.0344(4) Uani 1 1 d . . . . .
N3 N 0.7069(4) 0.1550(5) 1.0177(5) 0.0478(16) Uani 1 1 d . . . . .
N4 N 0.7496(4) 0.0132(5) 0.8874(4) 0.0420(14) Uani 1 1 d . . . . .
C15 C 0.6498(4) 0.0924(5) 0.9743(5) 0.0332(14) Uani 1 1 d . . . . .
C16 C 0.6708(4) 0.0239(5) 0.9060(5) 0.0314(14) Uani 1 1 d . . . . .
C17 C 0.8056(5) 0.0759(7) 0.9329(6) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.8627 0.0717 0.9205 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7859(5) 0.1440(7) 0.9948(6) 0.057(2) Uani 1 1 d . . . . .
H18 H 0.8293 0.1859 1.0235 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3555(4) 0.0003(5) 0.7476(5) 0.0362(15) Uani 1 1 d . . . . .
C20 C 0.3360(4) 0.0734(5) 0.8156(5) 0.0306(13) Uani 1 1 d . . . . .
C21 C 0.3939(4) 0.1469(5) 0.8130(5) 0.0357(15) Uani 1 1 d . . . . .
C22 C 0.4513(5) 0.1210(6) 0.7437(5) 0.0455(18) Uani 1 1 d . . . . .
C23 C 0.4244(5) 0.0300(6) 0.7014(5) 0.0447(19) Uani 1 1 d . . . . .
C24 C 0.3079(5) -0.0875(6) 0.7246(6) 0.0472(18) Uani 1 1 d . . . . .
H24A H 0.2516 -0.0736 0.6865 0.071 Uiso 1 1 calc R U . . .
H24B H 0.3016 -0.1192 0.7887 0.071 Uiso 1 1 calc R U . . .
H24C H 0.3390 -0.1279 0.6833 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2591(4) 0.0745(6) 0.8674(5) 0.0454(18) Uani 1 1 d . . . . .
H25A H 0.2718 0.1082 0.9324 0.068 Uiso 1 1 calc R U . . .
H25B H 0.2426 0.0103 0.8806 0.068 Uiso 1 1 calc R U . . .
H25C H 0.2124 0.1056 0.8234 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3929(6) 0.2376(5) 0.8679(7) 0.062(2) Uani 1 1 d . . . . .
H26A H 0.3718 0.2867 0.8189 0.092 Uiso 1 1 calc R U . . .
H26B H 0.4507 0.2530 0.9005 0.092 Uiso 1 1 calc R U . . .
H26C H 0.3556 0.2327 0.9202 0.092 Uiso 1 1 calc R U . . .
C27 C 0.5233(6) 0.1796(7) 0.7131(8) 0.072(3) Uani 1 1 d . . . . .
H27A H 0.5037 0.2107 0.6477 0.109 Uiso 1 1 calc R U . . .
H27B H 0.5717 0.1392 0.7059 0.109 Uiso 1 1 calc R U . . .
H27C H 0.5407 0.2266 0.7659 0.109 Uiso 1 1 calc R U . . .
C28 C 0.4634(5) -0.0183(8) 0.6211(6) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.4436 -0.0831 0.6154 0.102 Uiso 1 1 calc R U . . .
H28B H 0.5254 -0.0173 0.6393 0.102 Uiso 1 1 calc R U . . .
H28C H 0.4470 0.0134 0.5555 0.102 Uiso 1 1 calc R U . . .


_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 C8 2.159(5) . ?
Rh1 C7 2.193(6) . ?
Rh1 C6 2.212(6) . ?
Rh1 C5 2.218(5) . ?
Rh1 C9 2.220(6) . ?
Rh1 S1 2.3528(15) . ?
Rh1 S2 2.3548(15) . ?
Rh1 S2 2.4014(15) 3_756 ?
S1 C1 1.735(6) . ?
S2 C2 1.782(6) . ?
S2 Rh1 2.4015(15) 3_756 ?
N1 C1 1.348(8) . ?
N1 C4 1.351(9) . ?
N2 C2 1.316(7) . ?
N2 C3 1.332(9) . ?
C1 C2 1.421(9) . ?
C3 C4 1.373(10) . ?
C5 C9 1.422(9) . ?
C5 C6 1.449(9) . ?
C5 C10 1.513(9) . ?
C6 C7 1.416(9) . ?
C6 C11 1.488(9) . ?
C7 C8 1.453(9) . ?
C7 C12 1.487(9) . ?
C8 C9 1.414(9) . ?
C8 C13 1.491(9) . ?
C9 C14 1.495(9) . ?
Rh2 C22 2.167(7) . ?
Rh2 C21 2.197(6) . ?
Rh2 C20 2.213(6) . ?
Rh2 C23 2.215(6) . ?
Rh2 C19 2.218(6) . ?
Rh2 S3 2.3533(16) . ?
Rh2 S4 2.3557(17) . ?
Rh2 S3 2.4122(16) 3_657 ?
S3 C15 1.779(7) . ?
S3 Rh2 2.4123(16) 3_657 ?
S4 C16 1.740(7) . ?
N3 C15 1.343(8) . ?
N3 C18 1.346(10) . ?
N4 C16 1.323(8) . ?
N4 C17 1.342(10) . ?
C15 C16 1.409(9) . ?
C17 C18 1.342(12) . ?
C19 C23 1.399(10) . ?
C19 C20 1.446(10) . ?
C19 C24 1.476(11) . ?
C20 C21 1.403(9) . ?
C20 C25 1.491(8) . ?
C21 C22 1.437(10) . ?
C21 C26 1.491(10) . ?
C22 C23 1.458(12) . ?
C22 C27 1.525(11) . ?
C23 C28 1.481(10) . ?

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
C8 Rh1 C7 39.0(2) . . ?
C8 Rh1 C6 64.2(2) . . ?
C7 Rh1 C6 37.5(2) . . ?
C8 Rh1 C5 63.6(2) . . ?
C7 Rh1 C5 63.2(2) . . ?
C6 Rh1 C5 38.2(2) . . ?
C8 Rh1 C9 37.6(2) . . ?
C7 Rh1 C9 63.2(2) . . ?
C6 Rh1 C9 63.2(2) . . ?
C5 Rh1 C9 37.4(2) . . ?
C8 Rh1 S1 102.01(17) . . ?
C7 Rh1 S1 139.35(17) . . ?
C6 Rh1 S1 154.86(17) . . ?
C5 Rh1 S1 117.53(17) . . ?
C9 Rh1 S1 92.87(17) . . ?
C8 Rh1 S2 105.59(17) . . ?
C7 Rh1 S2 94.06(18) . . ?
C6 Rh1 S2 117.41(17) . . ?
C5 Rh1 S2 155.20(17) . . ?
C9 Rh1 S2 142.01(18) . . ?
S1 Rh1 S2 85.85(5) . . ?
C8 Rh1 S2 168.99(17) . 3_756 ?
C7 Rh1 S2 135.83(17) . 3_756 ?
C6 Rh1 S2 106.24(16) . 3_756 ?
C5 Rh1 S2 105.63(17) . 3_756 ?
C9 Rh1 S2 134.29(18) . 3_756 ?
S1 Rh1 S2 84.64(5) . 3_756 ?
S2 Rh1 S2 83.46(5) . 3_756 ?
C1 S1 Rh1 102.4(2) . . ?
C2 S2 Rh1 101.98(19) . . ?
C2 S2 Rh1 107.33(18) . 3_756 ?
Rh1 S2 Rh1 96.54(5) . 3_756 ?
C1 N1 C4 116.1(6) . . ?
C2 N2 C3 116.1(6) . . ?
N1 C1 C2 119.9(6) . . ?
N1 C1 S1 118.4(5) . . ?
C2 C1 S1 121.6(5) . . ?
N2 C2 C1 123.0(6) . . ?
N2 C2 S2 117.5(5) . . ?
C1 C2 S2 119.4(4) . . ?
N2 C3 C4 122.6(6) . . ?
N1 C4 C3 122.2(6) . . ?
C9 C5 C6 107.9(5) . . ?
C9 C5 C10 126.4(6) . . ?
C6 C5 C10 125.4(6) . . ?
C9 C5 Rh1 71.4(3) . . ?
C6 C5 Rh1 70.7(3) . . ?
C10 C5 Rh1 128.2(5) . . ?
C7 C6 C5 107.5(5) . . ?
C7 C6 C11 126.0(6) . . ?
C5 C6 C11 125.9(6) . . ?
C7 C6 Rh1 70.5(3) . . ?
C5 C6 Rh1 71.2(3) . . ?
C11 C6 Rh1 130.4(4) . . ?
C6 C7 C8 108.2(5) . . ?
C6 C7 C12 124.9(6) . . ?
C8 C7 C12 126.8(6) . . ?
C6 C7 Rh1 72.0(3) . . ?
C8 C7 Rh1 69.2(3) . . ?
C12 C7 Rh1 125.8(4) . . ?
C9 C8 C7 107.4(5) . . ?
C9 C8 C13 127.3(6) . . ?
C7 C8 C13 125.1(6) . . ?
C9 C8 Rh1 73.5(3) . . ?
C7 C8 Rh1 71.7(3) . . ?
C13 C8 Rh1 124.7(4) . . ?
C8 C9 C5 108.8(5) . . ?
C8 C9 C14 124.6(6) . . ?
C5 C9 C14 126.5(6) . . ?
C8 C9 Rh1 68.8(3) . . ?
C5 C9 Rh1 71.2(3) . . ?
C14 C9 Rh1 127.1(4) . . ?
C22 Rh2 C21 38.5(3) . . ?
C22 Rh2 C20 63.2(3) . . ?
C21 Rh2 C20 37.1(2) . . ?
C22 Rh2 C23 38.9(3) . . ?
C21 Rh2 C23 63.8(3) . . ?
C20 Rh2 C23 62.6(2) . . ?
C22 Rh2 C19 63.7(3) . . ?
C21 Rh2 C19 63.4(3) . . ?
C20 Rh2 C19 38.1(2) . . ?
C23 Rh2 C19 36.8(3) . . ?
C22 Rh2 S3 105.7(2) . . ?
C21 Rh2 S3 93.98(19) . . ?
C20 Rh2 S3 117.29(18) . . ?
C23 Rh2 S3 143.4(2) . . ?
C19 Rh2 S3 155.15(19) . . ?
C22 Rh2 S4 102.0(2) . . ?
C21 Rh2 S4 138.81(18) . . ?
C20 Rh2 S4 154.08(17) . . ?
C23 Rh2 S4 92.34(19) . . ?
C19 Rh2 S4 117.17(18) . . ?
S3 Rh2 S4 86.38(6) . . ?
C22 Rh2 S3 168.0(2) . 3_657 ?
C21 Rh2 S3 136.35(18) . 3_657 ?
C20 Rh2 S3 106.73(17) . 3_657 ?
C23 Rh2 S3 132.0(2) . 3_657 ?
C19 Rh2 S3 104.5(2) . 3_657 ?
S3 Rh2 S3 84.41(6) . 3_657 ?
S4 Rh2 S3 84.75(6) . 3_657 ?
C15 S3 Rh2 100.8(2) . . ?
C15 S3 Rh2 107.5(2) . 3_657 ?
Rh2 S3 Rh2 95.59(6) . 3_657 ?
C16 S4 Rh2 102.5(2) . . ?
C15 N3 C18 114.8(7) . . ?
C16 N4 C17 115.0(7) . . ?
N3 C15 C16 122.0(6) . . ?
N3 C15 S3 116.6(5) . . ?
C16 C15 S3 121.4(5) . . ?
N4 C16 C15 121.5(6) . . ?
N4 C16 S4 117.8(5) . . ?
C15 C16 S4 120.6(5) . . ?
N4 C17 C18 124.1(7) . . ?
C17 C18 N3 122.4(7) . . ?
C23 C19 C20 107.8(7) . . ?
C23 C19 C24 125.5(7) . . ?
C20 C19 C24 126.5(6) . . ?
C23 C19 Rh2 71.5(4) . . ?
C20 C19 Rh2 70.8(3) . . ?
C24 C19 Rh2 126.5(5) . . ?
C21 C20 C19 109.1(6) . . ?
C21 C20 C25 126.2(7) . . ?
C19 C20 C25 124.2(6) . . ?
C21 C20 Rh2 70.8(3) . . ?
C19 C20 Rh2 71.1(3) . . ?
C25 C20 Rh2 130.7(4) . . ?
C20 C21 C22 107.7(6) . . ?
C20 C21 C26 126.0(7) . . ?
C22 C21 C26 126.2(7) . . ?
C20 C21 Rh2 72.1(4) . . ?
C22 C21 Rh2 69.6(4) . . ?
C26 C21 Rh2 126.3(5) . . ?
C21 C22 C23 107.3(6) . . ?
C21 C22 C27 127.1(8) . . ?
C23 C22 C27 125.5(8) . . ?
C21 C22 Rh2 71.9(4) . . ?
C23 C22 Rh2 72.4(4) . . ?
C27 C22 Rh2 124.3(5) . . ?
C19 C23 C22 108.0(6) . . ?
C19 C23 C28 127.7(8) . . ?
C22 C23 C28 124.3(8) . . ?
C19 C23 Rh2 71.7(4) . . ?
C22 C23 Rh2 68.8(4) . . ?
C28 C23 Rh2 126.6(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
C4 N1 C1 C2 -0.6(8) . . . . ?
C4 N1 C1 S1 -178.6(4) . . . . ?
Rh1 S1 C1 N1 -160.7(4) . . . . ?
Rh1 S1 C1 C2 21.3(5) . . . . ?
C3 N2 C2 C1 0.3(8) . . . . ?
C3 N2 C2 S2 179.0(5) . . . . ?
N1 C1 C2 N2 -0.1(9) . . . . ?
S1 C1 C2 N2 177.8(4) . . . . ?
N1 C1 C2 S2 -178.8(4) . . . . ?
S1 C1 C2 S2 -0.9(7) . . . . ?
Rh1 S2 C2 N2 161.2(4) . . . . ?
Rh1 S2 C2 N2 -97.9(4) 3_756 . . . ?
Rh1 S2 C2 C1 -20.0(5) . . . . ?
Rh1 S2 C2 C1 80.9(4) 3_756 . . . ?
C2 N2 C3 C4 0.4(9) . . . . ?
C1 N1 C4 C3 1.3(9) . . . . ?
N2 C3 C4 N1 -1.3(10) . . . . ?
C9 C5 C6 C7 -0.6(7) . . . . ?
C10 C5 C6 C7 -174.9(6) . . . . ?
Rh1 C5 C6 C7 61.5(4) . . . . ?
C9 C5 C6 C11 171.1(6) . . . . ?
C10 C5 C6 C11 -3.2(10) . . . . ?
Rh1 C5 C6 C11 -126.8(6) . . . . ?
C9 C5 C6 Rh1 -62.1(4) . . . . ?
C10 C5 C6 Rh1 123.6(6) . . . . ?
C5 C6 C7 C8 -1.9(6) . . . . ?
C11 C6 C7 C8 -173.6(6) . . . . ?
Rh1 C6 C7 C8 60.0(4) . . . . ?
C5 C6 C7 C12 176.5(6) . . . . ?
C11 C6 C7 C12 4.8(10) . . . . ?
Rh1 C6 C7 C12 -121.6(6) . . . . ?
C5 C6 C7 Rh1 -61.9(4) . . . . ?
C11 C6 C7 Rh1 126.4(6) . . . . ?
C6 C7 C8 C9 3.6(6) . . . . ?
C12 C7 C8 C9 -174.7(6) . . . . ?
Rh1 C7 C8 C9 65.4(4) . . . . ?
C6 C7 C8 C13 178.2(6) . . . . ?
C12 C7 C8 C13 -0.1(10) . . . . ?
Rh1 C7 C8 C13 -120.0(6) . . . . ?
C6 C7 C8 Rh1 -61.8(4) . . . . ?
C12 C7 C8 Rh1 119.9(6) . . . . ?
C7 C8 C9 C5 -4.0(6) . . . . ?
C13 C8 C9 C5 -178.4(6) . . . . ?
Rh1 C8 C9 C5 60.2(4) . . . . ?
C7 C8 C9 C14 174.6(6) . . . . ?
C13 C8 C9 C14 0.2(10) . . . . ?
Rh1 C8 C9 C14 -121.2(6) . . . . ?
C7 C8 C9 Rh1 -64.2(4) . . . . ?
C13 C8 C9 Rh1 121.4(6) . . . . ?
C6 C5 C9 C8 2.8(7) . . . . ?
C10 C5 C9 C8 177.1(6) . . . . ?
Rh1 C5 C9 C8 -58.7(4) . . . . ?
C6 C5 C9 C14 -175.7(6) . . . . ?
C10 C5 C9 C14 -1.5(10) . . . . ?
Rh1 C5 C9 C14 122.7(6) . . . . ?
C6 C5 C9 Rh1 61.6(4) . . . . ?
C10 C5 C9 Rh1 -124.2(6) . . . . ?
C18 N3 C15 C16 -3.2(10) . . . . ?
C18 N3 C15 S3 176.4(6) . . . . ?
Rh2 S3 C15 N3 158.5(5) . . . . ?
Rh2 S3 C15 N3 -102.0(5) 3_657 . . . ?
Rh2 S3 C15 C16 -22.0(5) . . . . ?
Rh2 S3 C15 C16 77.5(5) 3_657 . . . ?
C17 N4 C16 C15 -4.1(10) . . . . ?
C17 N4 C16 S4 178.8(5) . . . . ?
N3 C15 C16 N4 5.3(10) . . . . ?
S3 C15 C16 N4 -174.1(5) . . . . ?
N3 C15 C16 S4 -177.7(5) . . . . ?
S3 C15 C16 S4 2.8(8) . . . . ?
Rh2 S4 C16 N4 -164.8(5) . . . . ?
Rh2 S4 C16 C15 18.1(5) . . . . ?
C16 N4 C17 C18 1.3(12) . . . . ?
N4 C17 C18 N3 0.6(14) . . . . ?
C15 N3 C18 C17 0.3(12) . . . . ?
C23 C19 C20 C21 -1.3(7) . . . . ?
C24 C19 C20 C21 -177.3(6) . . . . ?
Rh2 C19 C20 C21 61.0(4) . . . . ?
C23 C19 C20 C25 170.8(6) . . . . ?
C24 C19 C20 C25 -5.2(10) . . . . ?
Rh2 C19 C20 C25 -126.9(6) . . . . ?
C23 C19 C20 Rh2 -62.3(4) . . . . ?
C24 C19 C20 Rh2 121.7(7) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C25 C20 C21 C22 -172.2(6) . . . . ?
Rh2 C20 C21 C22 60.8(4) . . . . ?
C19 C20 C21 C26 176.5(6) . . . . ?
C25 C20 C21 C26 4.6(11) . . . . ?
Rh2 C20 C21 C26 -122.3(7) . . . . ?
C19 C20 C21 Rh2 -61.1(4) . . . . ?
C25 C20 C21 Rh2 126.9(6) . . . . ?
C20 C21 C22 C23 1.8(7) . . . . ?
C26 C21 C22 C23 -175.0(6) . . . . ?
Rh2 C21 C22 C23 64.2(5) . . . . ?
C20 C21 C22 C27 177.8(7) . . . . ?
C26 C21 C22 C27 1.0(11) . . . . ?
Rh2 C21 C22 C27 -119.8(7) . . . . ?
C20 C21 C22 Rh2 -62.4(4) . . . . ?
C26 C21 C22 Rh2 120.8(7) . . . . ?
C20 C19 C23 C22 2.4(7) . . . . ?
C24 C19 C23 C22 178.5(6) . . . . ?
Rh2 C19 C23 C22 -59.4(5) . . . . ?
C20 C19 C23 C28 -175.6(7) . . . . ?
C24 C19 C23 C28 0.4(12) . . . . ?
Rh2 C19 C23 C28 122.5(8) . . . . ?
C20 C19 C23 Rh2 61.8(4) . . . . ?
C24 C19 C23 Rh2 -122.1(7) . . . . ?
C21 C22 C23 C19 -2.6(7) . . . . ?
C27 C22 C23 C19 -178.7(7) . . . . ?
Rh2 C22 C23 C19 61.3(5) . . . . ?
C21 C22 C23 C28 175.5(6) . . . . ?
C27 C22 C23 C28 -0.6(11) . . . . ?
Rh2 C22 C23 C28 -120.6(7) . . . . ?
C21 C22 C23 Rh2 -63.9(4) . . . . ?
C27 C22 C23 Rh2 120.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 S1 0.95 2.84 3.740(8) 157.9 4_566
C4 H4 N4 0.95 2.40 3.319(9) 162.4 2_756

_refine_diff_density_max         1.580
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.267

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex
_audit_block_doi                 10.5517/cc142s00
_database_code_depnum_ccdc_archive 'CCDC 1045351'
_audit_update_record             
;
2015-01-24 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H17 Ir N2 S2'
_chemical_formula_weight         469.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   16.4804(18)
_cell_length_b                   13.5952(15)
_cell_length_c                   13.7037(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3070.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9412
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.45

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.957
_shelx_estimated_absorpt_T_min   0.094
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18661
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             6484
_reflns_number_gt                5744
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.843
_reflns_Friedel_fraction_full    0.861

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0105P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2358 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.008(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6484
_refine_ls_number_parameters     353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.96541(2) 0.51091(2) 0.92311(2) 0.02147(9) Uani 1 1 d . . . . .
S1 S 0.86635(12) 0.59158(13) 1.00401(17) 0.0316(5) Uani 1 1 d . . . . .
S2 S 0.94054(12) 0.37801(12) 1.01603(16) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.7766(4) 0.5409(5) 1.1568(5) 0.0359(16) Uani 1 1 d . . . . .
N2 N 0.8378(4) 0.3471(4) 1.1611(5) 0.0381(17) Uani 1 1 d . . . . .
C1 C 0.8332(5) 0.5103(5) 1.0933(6) 0.0277(18) Uani 1 1 d . . . . .
C2 C 0.8650(4) 0.4136(5) 1.0977(6) 0.0281(17) Uani 1 1 d . . . . .
C3 C 0.7811(5) 0.3790(6) 1.2237(7) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.7604 0.3343 1.2708 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7514(5) 0.4746(6) 1.2226(7) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.7121 0.4935 1.2698 0.047 Uiso 1 1 calc R U . . .
C5 C 1.0416(4) 0.6245(5) 0.8595(6) 0.0256(17) Uani 1 1 d . . . . .
C6 C 1.0905(4) 0.5423(5) 0.8908(6) 0.0288(17) Uani 1 1 d . . . . .
C7 C 1.0678(4) 0.4577(5) 0.8362(6) 0.0261(16) Uani 1 1 d . . . . .
C8 C 1.0032(5) 0.4844(5) 0.7733(6) 0.0238(15) Uani 1 1 d . . . . .
C9 C 0.9872(4) 0.5893(5) 0.7859(6) 0.0277(17) Uani 1 1 d . . . . .
C10 C 1.0503(5) 0.7285(5) 0.8914(7) 0.044(2) Uani 1 1 d . . . . .
H10A H 1.0897 0.7620 0.8495 0.066 Uiso 1 1 calc R U . . .
H10B H 1.0691 0.7303 0.9592 0.066 Uiso 1 1 calc R U . . .
H10C H 0.9976 0.7617 0.8865 0.066 Uiso 1 1 calc R U . . .
C11 C 1.1562(5) 0.5475(6) 0.9666(7) 0.038(2) Uani 1 1 d . . . . .
H11A H 1.1563 0.4867 1.0050 0.056 Uiso 1 1 calc R U . . .
H11B H 1.1462 0.6037 1.0097 0.056 Uiso 1 1 calc R U . . .
H11C H 1.2089 0.5556 0.9344 0.056 Uiso 1 1 calc R U . . .
C12 C 1.1056(5) 0.3563(5) 0.8445(7) 0.043(2) Uani 1 1 d . . . . .
H12A H 1.1493 0.3498 0.7965 0.065 Uiso 1 1 calc R U . . .
H12B H 1.0642 0.3061 0.8321 0.065 Uiso 1 1 calc R U . . .
H12C H 1.1277 0.3475 0.9103 0.065 Uiso 1 1 calc R U . . .
C13 C 0.9629(5) 0.4170(6) 0.7024(6) 0.0342(19) Uani 1 1 d . . . . .
H13A H 0.9925 0.4181 0.6404 0.051 Uiso 1 1 calc R U . . .
H13B H 0.9069 0.4387 0.6916 0.051 Uiso 1 1 calc R U . . .
H13C H 0.9627 0.3499 0.7286 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9287(5) 0.6508(6) 0.7302(6) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.9049 0.7003 0.7737 0.058 Uiso 1 1 calc R U . . .
H14B H 0.8855 0.6089 0.7038 0.058 Uiso 1 1 calc R U . . .
H14C H 0.9570 0.6837 0.6765 0.058 Uiso 1 1 calc R U . . .
Ir2 Ir 0.77988(2) 0.01177(2) 0.57725(2) 0.02172(9) Uani 1 1 d . . . . .
S3 S 0.85205(13) 0.13703(13) 0.64241(16) 0.0329(5) Uani 1 1 d . . . . .
S4 S 0.84704(12) -0.09326(13) 0.67541(18) 0.0358(5) Uani 1 1 d . . . . .
N3 N 0.9544(4) 0.1423(5) 0.7927(5) 0.0338(16) Uani 1 1 d . . . . .
N4 N 0.9450(4) -0.0621(5) 0.8255(5) 0.0349(16) Uani 1 1 d . . . . .
C15 C 0.9092(5) 0.0835(5) 0.7360(6) 0.0284(16) Uani 1 1 d . . . . .
C16 C 0.9056(5) -0.0187(5) 0.7510(6) 0.0290(17) Uani 1 1 d . . . . .
C17 C 0.9895(6) -0.0013(6) 0.8816(8) 0.039(2) Uani 1 1 d . . . . .
H17 H 1.0199 -0.0284 0.9340 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9926(5) 0.0978(6) 0.8661(7) 0.039(2) Uani 1 1 d . . . . .
H18 H 1.0237 0.1369 0.9098 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7483(4) 0.0148(4) 0.4246(6) 0.0228(14) Uani 1 1 d . . . . .
C20 C 0.7231(4) -0.0785(5) 0.4641(6) 0.0282(17) Uani 1 1 d . . . . .
C21 C 0.6650(5) -0.0593(5) 0.5387(6) 0.0256(16) Uani 1 1 d . . . . .
C22 C 0.6551(4) 0.0476(5) 0.5462(6) 0.0255(16) Uani 1 1 d . . . . .
C23 C 0.7027(4) 0.0925(5) 0.4734(6) 0.0222(15) Uani 1 1 d . . . . .
C24 C 0.8052(5) 0.0312(5) 0.3411(6) 0.0288(16) Uani 1 1 d . . . . .
H24A H 0.8439 -0.0234 0.3376 0.043 Uiso 1 1 calc R U . . .
H24B H 0.8347 0.0930 0.3509 0.043 Uiso 1 1 calc R U . . .
H24C H 0.7743 0.0346 0.2801 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7502(5) -0.1763(5) 0.4279(7) 0.0416(19) Uani 1 1 d . . . . .
H25A H 0.7569 -0.2213 0.4832 0.062 Uiso 1 1 calc R U . . .
H25B H 0.8021 -0.1692 0.3937 0.062 Uiso 1 1 calc R U . . .
H25C H 0.7095 -0.2028 0.3829 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6203(5) -0.1341(5) 0.6002(6) 0.037(2) Uani 1 1 d . . . . .
H26A H 0.5705 -0.1542 0.5667 0.055 Uiso 1 1 calc R U . . .
H26B H 0.6065 -0.1049 0.6635 0.055 Uiso 1 1 calc R U . . .
H26C H 0.6550 -0.1918 0.6105 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5971(5) 0.0982(5) 0.6150(6) 0.0324(18) Uani 1 1 d . . . . .
H27A H 0.6170 0.1647 0.6292 0.049 Uiso 1 1 calc R U . . .
H27B H 0.5934 0.0606 0.6758 0.049 Uiso 1 1 calc R U . . .
H27C H 0.5433 0.1023 0.5847 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7098(5) 0.2001(4) 0.4508(6) 0.0322(18) Uani 1 1 d . . . . .
H28A H 0.6684 0.2185 0.4029 0.048 Uiso 1 1 calc R U . . .
H28B H 0.7638 0.2138 0.4241 0.048 Uiso 1 1 calc R U . . .
H28C H 0.7019 0.2383 0.5107 0.048 Uiso 1 1 calc R U . . .


_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 C6 2.151(7) . ?
Ir1 C5 2.173(6) . ?
Ir1 C8 2.176(8) . ?
Ir1 C7 2.188(7) . ?
Ir1 C9 2.191(8) . ?
Ir1 S2 2.2480(18) . ?
Ir1 S1 2.2577(19) . ?
S1 C1 1.738(8) . ?
S2 C2 1.743(8) . ?
N1 C1 1.341(10) . ?
N1 C4 1.341(11) . ?
N2 C2 1.332(9) . ?
N2 C3 1.340(10) . ?
C1 C2 1.416(9) . ?
C3 C4 1.389(11) . ?
C5 C9 1.432(11) . ?
C5 C6 1.443(10) . ?
C5 C10 1.487(10) . ?
C6 C7 1.422(11) . ?
C6 C11 1.501(11) . ?
C7 C8 1.416(11) . ?
C7 C12 1.517(9) . ?
C8 C9 1.461(9) . ?
C8 C13 1.492(10) . ?
C9 C14 1.486(10) . ?
Ir2 C22 2.156(7) . ?
Ir2 C19 2.157(8) . ?
Ir2 C20 2.187(7) . ?
Ir2 C21 2.190(7) . ?
Ir2 C23 2.202(7) . ?
Ir2 S4 2.2524(19) . ?
Ir2 S3 2.2610(19) . ?
S3 C15 1.750(8) . ?
S4 C16 1.741(8) . ?
N3 C18 1.332(11) . ?
N3 C15 1.341(9) . ?
N4 C17 1.346(12) . ?
N4 C16 1.346(10) . ?
C15 C16 1.406(9) . ?
C17 C18 1.365(11) . ?
C19 C20 1.441(9) . ?
C19 C23 1.458(9) . ?
C19 C24 1.496(11) . ?
C20 C21 1.424(11) . ?
C20 C25 1.488(9) . ?
C21 C22 1.465(10) . ?
C21 C26 1.514(10) . ?
C22 C23 1.409(10) . ?
C22 C27 1.509(10) . ?
C23 C28 1.499(8) . ?

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
C6 Ir1 C5 39.0(3) . . ?
C6 Ir1 C8 64.2(3) . . ?
C5 Ir1 C8 64.8(3) . . ?
C6 Ir1 C7 38.3(3) . . ?
C5 Ir1 C7 64.6(3) . . ?
C8 Ir1 C7 37.9(3) . . ?
C6 Ir1 C9 64.6(3) . . ?
C5 Ir1 C9 38.3(3) . . ?
C8 Ir1 C9 39.1(2) . . ?
C7 Ir1 C9 64.4(3) . . ?
C6 Ir1 S2 116.8(2) . . ?
C5 Ir1 S2 154.7(2) . . ?
C8 Ir1 S2 116.96(17) . . ?
C7 Ir1 S2 100.56(18) . . ?
C9 Ir1 S2 155.1(2) . . ?
C6 Ir1 S1 134.2(2) . . ?
C5 Ir1 S1 105.7(2) . . ?
C8 Ir1 S1 138.7(2) . . ?
C7 Ir1 S1 170.19(18) . . ?
C9 Ir1 S1 107.7(2) . . ?
S2 Ir1 S1 88.88(7) . . ?
C1 S1 Ir1 105.3(3) . . ?
C2 S2 Ir1 105.7(2) . . ?
C1 N1 C4 116.3(7) . . ?
C2 N2 C3 115.6(7) . . ?
N1 C1 C2 121.2(7) . . ?
N1 C1 S1 118.6(5) . . ?
C2 C1 S1 120.2(6) . . ?
N2 C2 C1 122.2(7) . . ?
N2 C2 S2 118.1(6) . . ?
C1 C2 S2 119.7(6) . . ?
N2 C3 C4 122.8(8) . . ?
N1 C4 C3 121.7(8) . . ?
C9 C5 C6 107.5(6) . . ?
C9 C5 C10 125.8(7) . . ?
C6 C5 C10 126.5(7) . . ?
C9 C5 Ir1 71.5(4) . . ?
C6 C5 Ir1 69.7(4) . . ?
C10 C5 Ir1 127.8(6) . . ?
C7 C6 C5 108.8(7) . . ?
C7 C6 C11 126.3(7) . . ?
C5 C6 C11 124.9(7) . . ?
C7 C6 Ir1 72.3(4) . . ?
C5 C6 Ir1 71.3(4) . . ?
C11 C6 Ir1 123.9(6) . . ?
C8 C7 C6 108.2(6) . . ?
C8 C7 C12 125.9(7) . . ?
C6 C7 C12 125.9(7) . . ?
C8 C7 Ir1 70.6(4) . . ?
C6 C7 Ir1 69.5(4) . . ?
C12 C7 Ir1 125.2(5) . . ?
C7 C8 C9 108.3(6) . . ?
C7 C8 C13 125.0(6) . . ?
C9 C8 C13 126.6(7) . . ?
C7 C8 Ir1 71.5(5) . . ?
C9 C8 Ir1 71.0(4) . . ?
C13 C8 Ir1 126.1(5) . . ?
C5 C9 C8 107.2(6) . . ?
C5 C9 C14 125.5(6) . . ?
C8 C9 C14 127.3(7) . . ?
C5 C9 Ir1 70.2(4) . . ?
C8 C9 Ir1 69.9(4) . . ?
C14 C9 Ir1 127.4(6) . . ?
C22 Ir2 C19 64.8(3) . . ?
C22 Ir2 C20 65.1(3) . . ?
C19 Ir2 C20 38.8(2) . . ?
C22 Ir2 C21 39.4(3) . . ?
C19 Ir2 C21 64.3(3) . . ?
C20 Ir2 C21 38.0(3) . . ?
C22 Ir2 C23 37.7(3) . . ?
C19 Ir2 C23 39.1(2) . . ?
C20 Ir2 C23 64.8(3) . . ?
C21 Ir2 C23 64.2(3) . . ?
C22 Ir2 S4 136.9(2) . . ?
C19 Ir2 S4 135.26(17) . . ?
C20 Ir2 S4 106.12(19) . . ?
C21 Ir2 S4 106.83(19) . . ?
C23 Ir2 S4 170.37(17) . . ?
C22 Ir2 S3 114.20(19) . . ?
C19 Ir2 S3 119.70(17) . . ?
C20 Ir2 S3 158.0(2) . . ?
C21 Ir2 S3 151.91(19) . . ?
C23 Ir2 S3 100.57(18) . . ?
S4 Ir2 S3 89.04(7) . . ?
C15 S3 Ir2 105.0(2) . . ?
C16 S4 Ir2 105.0(3) . . ?
C18 N3 C15 115.4(7) . . ?
C17 N4 C16 115.2(7) . . ?
N3 C15 C16 121.9(7) . . ?
N3 C15 S3 118.4(5) . . ?
C16 C15 S3 119.7(6) . . ?
N4 C16 C15 121.6(7) . . ?
N4 C16 S4 117.6(5) . . ?
C15 C16 S4 120.8(6) . . ?
N4 C17 C18 122.6(9) . . ?
N3 C18 C17 123.2(8) . . ?
C20 C19 C23 108.5(7) . . ?
C20 C19 C24 126.8(6) . . ?
C23 C19 C24 124.5(6) . . ?
C20 C19 Ir2 71.8(4) . . ?
C23 C19 Ir2 72.1(4) . . ?
C24 C19 Ir2 126.4(5) . . ?
C21 C20 C19 107.5(6) . . ?
C21 C20 C25 127.3(7) . . ?
C19 C20 C25 125.1(7) . . ?
C21 C20 Ir2 71.1(4) . . ?
C19 C20 Ir2 69.5(4) . . ?
C25 C20 Ir2 127.6(6) . . ?
C20 C21 C22 107.9(6) . . ?
C20 C21 C26 127.1(6) . . ?
C22 C21 C26 125.0(6) . . ?
C20 C21 Ir2 70.9(4) . . ?
C22 C21 Ir2 69.1(4) . . ?
C26 C21 Ir2 125.6(5) . . ?
C23 C22 C21 108.5(6) . . ?
C23 C22 C27 126.7(6) . . ?
C21 C22 C27 124.6(6) . . ?
C23 C22 Ir2 72.9(4) . . ?
C21 C22 Ir2 71.6(4) . . ?
C27 C22 Ir2 125.7(5) . . ?
C22 C23 C19 107.3(6) . . ?
C22 C23 C28 127.8(7) . . ?
C19 C23 C28 124.9(7) . . ?
C22 C23 Ir2 69.4(4) . . ?
C19 C23 Ir2 68.8(4) . . ?
C28 C23 Ir2 125.1(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
C4 N1 C1 C2 -1.2(11) . . . . ?
C4 N1 C1 S1 178.2(6) . . . . ?
Ir1 S1 C1 N1 176.4(6) . . . . ?
Ir1 S1 C1 C2 -4.2(7) . . . . ?
C3 N2 C2 C1 -3.1(11) . . . . ?
C3 N2 C2 S2 178.5(6) . . . . ?
N1 C1 C2 N2 3.5(12) . . . . ?
S1 C1 C2 N2 -175.9(6) . . . . ?
N1 C1 C2 S2 -178.1(6) . . . . ?
S1 C1 C2 S2 2.5(9) . . . . ?
Ir1 S2 C2 N2 179.0(5) . . . . ?
Ir1 S2 C2 C1 0.6(7) . . . . ?
C2 N2 C3 C4 0.7(12) . . . . ?
C1 N1 C4 C3 -1.1(12) . . . . ?
N2 C3 C4 N1 1.4(13) . . . . ?
C9 C5 C6 C7 1.1(9) . . . . ?
C10 C5 C6 C7 -174.4(7) . . . . ?
Ir1 C5 C6 C7 63.0(5) . . . . ?
C9 C5 C6 C11 179.3(7) . . . . ?
C10 C5 C6 C11 3.7(13) . . . . ?
Ir1 C5 C6 C11 -118.9(8) . . . . ?
C9 C5 C6 Ir1 -61.9(5) . . . . ?
C10 C5 C6 Ir1 122.6(8) . . . . ?
C5 C6 C7 C8 -2.1(9) . . . . ?
C11 C6 C7 C8 179.7(7) . . . . ?
Ir1 C6 C7 C8 60.2(5) . . . . ?
C5 C6 C7 C12 178.4(7) . . . . ?
C11 C6 C7 C12 0.3(13) . . . . ?
Ir1 C6 C7 C12 -119.2(8) . . . . ?
C5 C6 C7 Ir1 -62.4(5) . . . . ?
C11 C6 C7 Ir1 119.5(8) . . . . ?
C6 C7 C8 C9 2.3(9) . . . . ?
C12 C7 C8 C9 -178.2(7) . . . . ?
Ir1 C7 C8 C9 61.9(5) . . . . ?
C6 C7 C8 C13 178.8(7) . . . . ?
C12 C7 C8 C13 -1.7(13) . . . . ?
Ir1 C7 C8 C13 -121.6(8) . . . . ?
C6 C7 C8 Ir1 -59.5(5) . . . . ?
C12 C7 C8 Ir1 119.9(8) . . . . ?
C6 C5 C9 C8 0.3(9) . . . . ?
C10 C5 C9 C8 175.9(7) . . . . ?
Ir1 C5 C9 C8 -60.4(5) . . . . ?
C6 C5 C9 C14 -176.9(7) . . . . ?
C10 C5 C9 C14 -1.3(13) . . . . ?
Ir1 C5 C9 C14 122.4(8) . . . . ?
C6 C5 C9 Ir1 60.7(5) . . . . ?
C10 C5 C9 Ir1 -123.7(8) . . . . ?
C7 C8 C9 C5 -1.6(9) . . . . ?
C13 C8 C9 C5 -178.1(7) . . . . ?
Ir1 C8 C9 C5 60.6(5) . . . . ?
C7 C8 C9 C14 175.5(8) . . . . ?
C13 C8 C9 C14 -1.0(13) . . . . ?
Ir1 C8 C9 C14 -122.3(8) . . . . ?
C7 C8 C9 Ir1 -62.2(5) . . . . ?
C13 C8 C9 Ir1 121.4(8) . . . . ?
C18 N3 C15 C16 -2.5(11) . . . . ?
C18 N3 C15 S3 176.2(6) . . . . ?
Ir2 S3 C15 N3 -175.4(6) . . . . ?
Ir2 S3 C15 C16 3.3(7) . . . . ?
C17 N4 C16 C15 -1.9(11) . . . . ?
C17 N4 C16 S4 179.9(6) . . . . ?
N3 C15 C16 N4 2.4(12) . . . . ?
S3 C15 C16 N4 -176.3(6) . . . . ?
N3 C15 C16 S4 -179.4(6) . . . . ?
S3 C15 C16 S4 1.9(9) . . . . ?
Ir2 S4 C16 N4 172.2(5) . . . . ?
Ir2 S4 C16 C15 -6.0(7) . . . . ?
C16 N4 C17 C18 1.8(13) . . . . ?
C15 N3 C18 C17 2.4(13) . . . . ?
N4 C17 C18 N3 -2.2(15) . . . . ?
C23 C19 C20 C21 -2.0(9) . . . . ?
C24 C19 C20 C21 -176.5(8) . . . . ?
Ir2 C19 C20 C21 61.3(5) . . . . ?
C23 C19 C20 C25 174.6(7) . . . . ?
C24 C19 C20 C25 0.1(13) . . . . ?
Ir2 C19 C20 C25 -122.2(8) . . . . ?
C23 C19 C20 Ir2 -63.2(5) . . . . ?
C24 C19 C20 Ir2 122.3(8) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C25 C20 C21 C22 -177.3(7) . . . . ?
Ir2 C20 C21 C22 59.4(5) . . . . ?
C19 C20 C21 C26 179.0(7) . . . . ?
C25 C20 C21 C26 2.6(13) . . . . ?
Ir2 C20 C21 C26 -120.8(8) . . . . ?
C19 C20 C21 Ir2 -60.2(5) . . . . ?
C25 C20 C21 Ir2 123.3(8) . . . . ?
C20 C21 C22 C23 3.4(8) . . . . ?
C26 C21 C22 C23 -176.4(7) . . . . ?
Ir2 C21 C22 C23 64.0(5) . . . . ?
C20 C21 C22 C27 178.3(7) . . . . ?
C26 C21 C22 C27 -1.5(11) . . . . ?
Ir2 C21 C22 C27 -121.1(7) . . . . ?
C20 C21 C22 Ir2 -60.5(5) . . . . ?
C26 C21 C22 Ir2 119.6(7) . . . . ?
C21 C22 C23 C19 -4.6(8) . . . . ?
C27 C22 C23 C19 -179.3(7) . . . . ?
Ir2 C22 C23 C19 58.5(5) . . . . ?
C21 C22 C23 C28 177.9(7) . . . . ?
C27 C22 C23 C28 3.1(13) . . . . ?
Ir2 C22 C23 C28 -119.0(8) . . . . ?
C21 C22 C23 Ir2 -63.1(5) . . . . ?
C27 C22 C23 Ir2 122.1(8) . . . . ?
C20 C19 C23 C22 4.1(9) . . . . ?
C24 C19 C23 C22 178.8(7) . . . . ?
Ir2 C19 C23 C22 -58.9(5) . . . . ?
C20 C19 C23 C28 -178.3(7) . . . . ?
C24 C19 C23 C28 -3.6(12) . . . . ?
Ir2 C19 C23 C28 118.7(7) . . . . ?
C20 C19 C23 Ir2 63.0(5) . . . . ?
C24 C19 C23 Ir2 -122.3(8) . . . . ?

_refine_diff_density_max         1.990
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex
_audit_block_doi                 10.5517/cc142s11
_database_code_depnum_ccdc_archive 'CCDC 1045352'
_audit_update_record             
;
2015-01-24 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H112 Cl4 F12 N4 O23 Rh6 S8'
_chemical_formula_weight         2861.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.8710(9)
_cell_length_b                   26.3536(17)
_cell_length_c                   15.6676(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.0260(10)
_cell_angle_gamma                90
_cell_volume                     5671.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9325
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             2876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.180
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41576
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12963
_reflns_number_gt                8947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 One of three pentamethylcyclopentadienyl fragments was 
 disordered and it was divided into two parts (58:42). 20 
 ISOR instructions were used to restrain the disordered Cp* 
 ligand so that there were 120 restraints in the data. 
 Hydrogen atoms of methanol molecule could not be found and 
 other hydrogen atoms were put in calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1310P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12963
_refine_ls_number_parameters     628
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1793
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.180 0.205 0.119 19.7 0.8
2 0.180 0.295 0.619 19.7 0.9
3 0.500 0.000 0.500 554.6 137.0
4 0.500 0.500 0.000 554.6 137.9
5 0.820 0.705 0.381 19.7 0.4
6 0.820 0.795 0.881 19.7 0.9
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 anion and solvents (one triflate anion and half of one 
 diethyl ether molecule) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;

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 0.19196(3) 0.56294(2) -0.22149(2) 0.03333(12) Uani 1 1 d . . . . .
Rh2 Rh 0.45523(14) 0.62385(8) 0.25840(11) 0.0379(3) Uani 0.581(3) 1 d . . P A .
Rh2' Rh 0.43556(19) 0.60876(10) 0.26710(17) 0.0379(3) Uani 0.419(3) 1 d . . P A
.
Rh3 Rh 0.19279(3) 0.35667(2) -0.14250(3) 0.04451(14) Uani 1 1 d . . . . .
S1 S 0.17731(11) 0.43980(5) -0.17283(11) 0.0488(4) Uani 1 1 d . . . . .
S2 S 0.34249(12) 0.35831(5) -0.18320(11) 0.0523(4) Uani 1 1 d . . . . .
S3 S 0.06540(16) 0.73797(8) 0.47822(13) 0.0754(5) Uani 1 1 d . . . . .
Cl1 Cl 0.17720(11) 0.51099(6) 0.09122(9) 0.0544(4) Uani 1 1 d . . . . .
Cl2 Cl 0.45337(12) 0.67358(6) -0.04971(11) 0.0625(4) Uani 1 1 d . . . . .
N1 N 0.3024(3) 0.50694(15) -0.2192(3) 0.0388(9) Uani 1 1 d . . . . .
N2 N 0.4471(3) 0.43514(18) -0.2318(3) 0.0454(11) Uani 1 1 d . . . . .
O1 O 0.1788(3) 0.54615(13) -0.0898(2) 0.0379(8) Uani 1 1 d . . . . .
O2 O 0.3003(3) 0.60770(13) -0.1500(2) 0.0386(8) Uani 1 1 d . . . . .
O3 O 0.4377(3) 0.64594(15) 0.1334(3) 0.0530(10) Uani 1 1 d . . . . .
O4 O 0.3393(3) 0.57147(18) 0.1905(2) 0.0555(11) Uani 1 1 d . . . . .
O5 O 0.0894(5) 0.6910(3) 0.4391(5) 0.121(3) Uani 1 1 d . . . . .
O6 O 0.0283(5) 0.7301(3) 0.5591(4) 0.108(2) Uani 1 1 d . . . . .
O7 O 0.0108(6) 0.7740(3) 0.4216(5) 0.132(3) Uani 1 1 d . . . . .
F1 F 0.1740(5) 0.8121(3) 0.5501(7) 0.162(3) Uani 1 1 d . . . . .
F2 F 0.2443(5) 0.7422(3) 0.5570(5) 0.154(3) Uani 1 1 d . . . . .
F3 F 0.2192(5) 0.7787(3) 0.4378(5) 0.155(3) Uani 1 1 d . . . . .
C1 C 0.2512(4) 0.5559(2) 0.0538(3) 0.0413(12) Uani 1 1 d . . . . .
C2 C 0.2409(4) 0.56576(18) -0.0341(3) 0.0363(11) Uani 1 1 d . . . . .
C3 C 0.3115(4) 0.60285(18) -0.0677(3) 0.0346(10) Uani 1 1 d . . . . .
C4 C 0.3780(4) 0.6296(2) -0.0114(3) 0.0413(11) Uani 1 1 d . . . . .
C5 C 0.3840(4) 0.6215(2) 0.0763(3) 0.0442(12) Uani 1 1 d . . . . .
C6 C 0.3208(4) 0.5804(2) 0.1106(3) 0.0425(12) Uani 1 1 d . . . . .
C7 C 0.2873(4) 0.45780(19) -0.2007(3) 0.0397(11) Uani 1 1 d . . . . .
C8 C 0.3603(4) 0.4204(2) -0.2078(3) 0.0441(12) Uani 1 1 d . . . . .
C9 C 0.3902(4) 0.5199(2) -0.2406(3) 0.0456(12) Uani 1 1 d . . . . .
H9 H 0.4035 0.5545 -0.2508 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4595(4) 0.4847(2) -0.2478(4) 0.0489(13) Uani 1 1 d . . . . .
H10 H 0.5194 0.4954 -0.2649 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1228(4) 0.6264(2) -0.2876(3) 0.0464(13) Uani 1 1 d . . . . .
C12 C 0.1716(5) 0.5962(3) -0.3451(3) 0.0555(15) Uani 1 1 d . . . . .
C13 C 0.1260(6) 0.5477(2) -0.3525(4) 0.0620(18) Uani 1 1 d . . . . .
C14 C 0.0544(5) 0.5466(2) -0.2979(4) 0.0551(15) Uani 1 1 d . . . . .
C15 C 0.0510(4) 0.5955(2) -0.2577(4) 0.0512(14) Uani 1 1 d . . . . .
C16 C 0.1444(7) 0.6792(2) -0.2611(5) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.1235 0.7019 -0.3097 0.116 Uiso 1 1 calc R U . . .
H16B H 0.2145 0.6830 -0.2432 0.116 Uiso 1 1 calc R U . . .
H16C H 0.1094 0.6878 -0.2129 0.116 Uiso 1 1 calc R U . . .
C17 C 0.2508(7) 0.6165(4) -0.3896(6) 0.099(3) Uani 1 1 d . . . . .
H17A H 0.2232 0.6390 -0.4366 0.148 Uiso 1 1 calc R U . . .
H17B H 0.2849 0.5883 -0.4132 0.148 Uiso 1 1 calc R U . . .
H17C H 0.2968 0.6356 -0.3485 0.148 Uiso 1 1 calc R U . . .
C18 C 0.1558(10) 0.5062(4) -0.4082(5) 0.121(5) Uani 1 1 d . . . . .
H18A H 0.1624 0.4744 -0.3755 0.182 Uiso 1 1 calc R U . . .
H18B H 0.2183 0.5149 -0.4269 0.182 Uiso 1 1 calc R U . . .
H18C H 0.1063 0.5021 -0.4588 0.182 Uiso 1 1 calc R U . . .
C19 C -0.0143(6) 0.5027(3) -0.2893(6) 0.089(3) Uani 1 1 d . . . . .
H19A H -0.0744 0.5076 -0.3295 0.134 Uiso 1 1 calc R U . . .
H19B H -0.0297 0.5015 -0.2302 0.134 Uiso 1 1 calc R U . . .
H19C H 0.0168 0.4709 -0.3027 0.134 Uiso 1 1 calc R U . . .
C20 C -0.0192(6) 0.6086(3) -0.1985(6) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.0049 0.6379 -0.1633 0.121 Uiso 1 1 calc R U . . .
H20B H -0.0271 0.5796 -0.1610 0.121 Uiso 1 1 calc R U . . .
H20C H -0.0822 0.6170 -0.2321 0.121 Uiso 1 1 calc R U . . .
C21 C 0.5373(3) 0.6463(2) 0.3794(2) 0.043(2) Uani 0.581(3) 1 d G U P A 1
C22 C 0.5020(3) 0.69032(19) 0.3324(3) 0.049(3) Uani 0.581(3) 1 d G U P A 1
C23 C 0.3984(3) 0.68787(19) 0.3185(3) 0.057(3) Uani 0.581(3) 1 d G U P A 1
C24 C 0.3698(3) 0.6423(2) 0.3570(2) 0.053(4) Uani 0.581(3) 1 d G U P A 1
C25 C 0.4556(3) 0.6166(2) 0.3946(2) 0.058(4) Uani 0.581(3) 1 d G U P A 1
C26 C 0.6432(4) 0.6333(3) 0.4081(4) 0.056(3) Uani 0.581(3) 1 d G U P A 1
H26A H 0.6574 0.6358 0.4710 0.085 Uiso 0.581(3) 1 calc R U P A 1
H26B H 0.6848 0.6570 0.3817 0.085 Uiso 0.581(3) 1 calc R U P A 1
H26C H 0.6560 0.5986 0.3902 0.085 Uiso 0.581(3) 1 calc R U P A 1
C27 C 0.5637(5) 0.7323(2) 0.3024(4) 0.079(5) Uani 0.581(3) 1 d G U P A 1
H27A H 0.6317 0.7212 0.3078 0.119 Uiso 0.581(3) 1 calc R U P A 1
H27B H 0.5591 0.7626 0.3381 0.119 Uiso 0.581(3) 1 calc R U P A 1
H27C H 0.5403 0.7405 0.2420 0.119 Uiso 0.581(3) 1 calc R U P A 1
C28 C 0.3307(5) 0.7269(2) 0.2713(4) 0.092(6) Uani 0.581(3) 1 d G U P A 1
H28A H 0.2655 0.7122 0.2570 0.138 Uiso 0.581(3) 1 calc R U P A 1
H28B H 0.3554 0.7370 0.2182 0.138 Uiso 0.581(3) 1 calc R U P A 1
H28C H 0.3274 0.7567 0.3081 0.138 Uiso 0.581(3) 1 calc R U P A 1
C29 C 0.2662(4) 0.6244(3) 0.3577(3) 0.089(6) Uani 0.581(3) 1 d G U P A 1
H29A H 0.2669 0.5906 0.3838 0.134 Uiso 0.581(3) 1 calc R U P A 1
H29B H 0.2325 0.6229 0.2985 0.134 Uiso 0.581(3) 1 calc R U P A 1
H29C H 0.2322 0.6481 0.3914 0.134 Uiso 0.581(3) 1 calc R U P A 1
C30 C 0.4593(4) 0.5666(3) 0.4423(3) 0.068(4) Uani 0.581(3) 1 d G U P A 1
H30A H 0.5114 0.5454 0.4249 0.102 Uiso 0.581(3) 1 calc R U P A 1
H30B H 0.3968 0.5490 0.4284 0.102 Uiso 0.581(3) 1 calc R U P A 1
H30C H 0.4722 0.5728 0.5045 0.102 Uiso 0.581(3) 1 calc R U P A 1
C21' C 0.5106(3) 0.6206(2) 0.3943(2) 0.063(5) Uani 0.419(3) 1 d G U P A 2
C22' C 0.4822(3) 0.66791(18) 0.3567(2) 0.071(6) Uani 0.419(3) 1 d G U P A 2
C23' C 0.3796(3) 0.6684(2) 0.3379(2) 0.035(4) Uani 0.419(3) 1 d G U P A 2
C24' C 0.3447(3) 0.6213(2) 0.3639(3) 0.041(4) Uani 0.419(3) 1 d G U P A 2
C25' C 0.4256(3) 0.5918(2) 0.3987(3) 0.061(5) Uani 0.419(3) 1 d G U P A 2
C26' C 0.6131(4) 0.6038(3) 0.4243(4) 0.113(10) Uani 0.419(3) 1 d G U P A 2
H26D H 0.6254 0.6046 0.4874 0.169 Uiso 0.419(3) 1 calc R U P A 2
H26E H 0.6586 0.6267 0.4008 0.169 Uiso 0.419(3) 1 calc R U P A 2
H26F H 0.6222 0.5692 0.4042 0.169 Uiso 0.419(3) 1 calc R U P A 2
C27' C 0.5492(4) 0.7103(2) 0.3397(4) 0.106(10) Uani 0.419(3) 1 d G U P A 2
H27D H 0.5109 0.7407 0.3218 0.159 Uiso 0.419(3) 1 calc R U P A 2
H27E H 0.5866 0.7002 0.2938 0.159 Uiso 0.419(3) 1 calc R U P A 2
H27F H 0.5940 0.7176 0.3923 0.159 Uiso 0.419(3) 1 calc R U P A 2
C28' C 0.3186(4) 0.7113(2) 0.2974(4) 0.067(6) Uani 0.419(3) 1 d G U P A 2
H28D H 0.2717 0.7215 0.3355 0.100 Uiso 0.419(3) 1 calc R U P A 2
H28E H 0.2835 0.7003 0.2419 0.100 Uiso 0.419(3) 1 calc R U P A 2
H28F H 0.3606 0.7402 0.2885 0.100 Uiso 0.419(3) 1 calc R U P A 2
C29' C 0.2399(5) 0.6055(3) 0.3559(4) 0.072(6) Uani 0.419(3) 1 d G U P A 2
H29D H 0.2318 0.5723 0.3275 0.108 Uiso 0.419(3) 1 calc R U P A 2
H29E H 0.1993 0.6306 0.3215 0.108 Uiso 0.419(3) 1 calc R U P A 2
H29F H 0.2200 0.6032 0.4134 0.108 Uiso 0.419(3) 1 calc R U P A 2
C30' C 0.4219(5) 0.5391(3) 0.4343(4) 0.100(8) Uani 0.419(3) 1 d G U P A 2
H30D H 0.4229 0.5407 0.4969 0.150 Uiso 0.419(3) 1 calc R U P A 2
H30E H 0.4784 0.5198 0.4211 0.150 Uiso 0.419(3) 1 calc R U P A 2
H30F H 0.3620 0.5223 0.4080 0.150 Uiso 0.419(3) 1 calc R U P A 2
C31 C 0.1542(4) 0.3267(2) -0.0260(4) 0.0506(14) Uani 1 1 d . . . . .
C32 C 0.0683(5) 0.3464(2) -0.0757(5) 0.0593(17) Uani 1 1 d . . . . .
C33 C 0.0537(5) 0.3190(2) -0.1522(5) 0.0625(18) Uani 1 1 d . . . . .
C34 C 0.1292(6) 0.2814(2) -0.1535(5) 0.0673(19) Uani 1 1 d . . . . .
C35 C 0.1897(5) 0.2851(2) -0.0739(4) 0.0552(15) Uani 1 1 d . . . . .
C36 C 0.1971(6) 0.3441(3) 0.0631(5) 0.075(2) Uani 1 1 d . . . . .
H36A H 0.1833 0.3803 0.0696 0.112 Uiso 1 1 calc R U . . .
H36B H 0.2677 0.3387 0.0713 0.112 Uiso 1 1 calc R U . . .
H36C H 0.1681 0.3247 0.1064 0.112 Uiso 1 1 calc R U . . .
C37 C 0.0057(6) 0.3891(3) -0.0514(6) 0.084(2) Uani 1 1 d . . . . .
H37A H -0.0463 0.3959 -0.0991 0.126 Uiso 1 1 calc R U . . .
H37B H 0.0456 0.4196 -0.0392 0.126 Uiso 1 1 calc R U . . .
H37C H -0.0230 0.3796 0.0001 0.126 Uiso 1 1 calc R U . . .
C38 C -0.0307(7) 0.3262(4) -0.2224(7) 0.119(4) Uani 1 1 d . . . . .
H38A H -0.0891 0.3106 -0.2050 0.179 Uiso 1 1 calc R U . . .
H38B H -0.0159 0.3102 -0.2755 0.179 Uiso 1 1 calc R U . . .
H38C H -0.0421 0.3626 -0.2324 0.179 Uiso 1 1 calc R U . . .
C39 C 0.1382(9) 0.2439(3) -0.2201(6) 0.103(3) Uani 1 1 d . . . . .
H39A H 0.2037 0.2292 -0.2110 0.154 Uiso 1 1 calc R U . . .
H39B H 0.1270 0.2602 -0.2769 0.154 Uiso 1 1 calc R U . . .
H39C H 0.0899 0.2170 -0.2175 0.154 Uiso 1 1 calc R U . . .
C40 C 0.2775(6) 0.2531(3) -0.0415(6) 0.080(2) Uani 1 1 d . . . . .
H40A H 0.2606 0.2292 0.0020 0.119 Uiso 1 1 calc R U . . .
H40B H 0.3307 0.2751 -0.0158 0.119 Uiso 1 1 calc R U . . .
H40C H 0.2981 0.2343 -0.0897 0.119 Uiso 1 1 calc R U . . .
C41 C 0.1786(7) 0.7713(4) 0.5035(7) 0.091(3) Uani 1 1 d . . . . .
C43 C 0.9014(12) 0.6198(5) 0.4972(14) 0.169(7) Uani 1 1 d . . . . .
O11 O 0.9931(10) 0.5996(3) 0.4807(7) 0.182(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O2 2.106(3) . ?
Rh1 C12 2.109(5) . ?
Rh1 N1 2.124(4) . ?
Rh1 C11 2.125(5) . ?
Rh1 C15 2.138(5) . ?
Rh1 O1 2.142(3) . ?
Rh1 C14 2.150(6) . ?
Rh1 C13 2.164(6) . ?
Rh2 Rh2' 0.5114(19) . ?
Rh2 C22' 1.924(4) . ?
Rh2 O3 2.025(5) . ?
Rh2 C23' 2.096(3) . ?
Rh2 C24 2.131(4) . ?
Rh2 C23 2.136(4) . ?
Rh2 N2 2.141(5) 3_665 ?
Rh2 C25 2.141(4) . ?
Rh2 C22 2.150(5) . ?
Rh2 C21 2.153(4) . ?
Rh2 C21' 2.162(4) . ?
Rh2 O4 2.268(5) . ?
Rh2' O4 1.934(5) . ?
Rh2' C25 1.988(4) . ?
Rh2' C24 1.989(4) . ?
Rh2' C24' 2.129(5) . ?
Rh2' C23' 2.131(4) . ?
Rh2' N2 2.132(5) 3_665 ?
Rh2' C25' 2.134(5) . ?
Rh2' C22' 2.137(4) . ?
Rh2' C21' 2.138(4) . ?
Rh2' O3 2.317(5) . ?
Rh2' C21 2.318(5) . ?
Rh3 C31 2.124(6) . ?
Rh3 C33 2.157(6) . ?
Rh3 C32 2.157(7) . ?
Rh3 C34 2.169(6) . ?
Rh3 C35 2.173(6) . ?
Rh3 S1 2.2457(13) . ?
Rh3 S2 2.2561(17) . ?
S1 C7 1.711(6) . ?
S2 C8 1.708(6) . ?
S3 O5 1.440(7) . ?
S3 O7 1.441(7) . ?
S3 O6 1.447(7) . ?
S3 C41 1.794(10) . ?
Cl1 C1 1.723(6) . ?
Cl2 C4 1.725(6) . ?
N1 C7 1.350(6) . ?
N1 C9 1.351(7) . ?
N2 C10 1.346(8) . ?
N2 C8 1.366(7) . ?
N2 Rh2' 2.132(5) 3_665 ?
N2 Rh2 2.141(5) 3_665 ?
O1 C2 1.250(6) . ?
O2 C3 1.282(6) . ?
O3 C5 1.258(6) . ?
O4 C6 1.264(6) . ?
F1 C41 1.306(12) . ?
F2 C41 1.382(11) . ?
F3 C41 1.257(11) . ?
C1 C6 1.378(8) . ?
C1 C2 1.388(7) . ?
C2 C3 1.529(7) . ?
C3 C4 1.377(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.538(9) . ?
C7 C8 1.429(7) . ?
C9 C10 1.351(8) . ?
C11 C15 1.415(9) . ?
C11 C12 1.440(9) . ?
C11 C16 1.469(8) . ?
C12 C13 1.424(10) . ?
C12 C17 1.480(11) . ?
C13 C14 1.398(10) . ?
C13 C18 1.493(10) . ?
C14 C15 1.439(9) . ?
C14 C19 1.515(9) . ?
C15 C20 1.477(10) . ?
C21 C25 1.424(2) . ?
C21 C22 1.424(2) . ?
C21 C26 1.514(3) . ?
C22 C23 1.424(2) . ?
C22 C27 1.514(3) . ?
C23 C24 1.424(2) . ?
C23 C28 1.514(3) . ?
C24 C25 1.424(2) . ?
C24 C29 1.514(3) . ?
C25 C30 1.514(3) . ?
C21' C25' 1.412(2) . ?
C21' C22' 1.412(2) . ?
C21' C26' 1.501(3) . ?
C22' C23' 1.412(2) . ?
C22' C27' 1.501(3) . ?
C23' C24' 1.412(2) . ?
C23' C28' 1.501(3) . ?
C24' C25' 1.412(2) . ?
C24' C29' 1.501(3) . ?
C25' C30' 1.501(3) . ?
C31 C32 1.427(9) . ?
C31 C35 1.452(9) . ?
C31 C36 1.511(10) . ?
C32 C33 1.389(10) . ?
C32 C37 1.504(10) . ?
C33 C34 1.445(10) . ?
C33 C38 1.502(10) . ?
C34 C35 1.406(10) . ?
C34 C39 1.455(11) . ?
C35 C40 1.510(9) . ?
C43 O11 1.436(19) . ?

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
O2 Rh1 C12 104.4(2) . . ?
O2 Rh1 N1 85.47(15) . . ?
C12 Rh1 N1 108.0(2) . . ?
O2 Rh1 C11 93.35(17) . . ?
C12 Rh1 C11 39.8(2) . . ?
N1 Rh1 C11 146.2(2) . . ?
O2 Rh1 C15 118.3(2) . . ?
C12 Rh1 C15 65.7(2) . . ?
N1 Rh1 C15 156.1(2) . . ?
C11 Rh1 C15 38.8(2) . . ?
O2 Rh1 O1 75.74(13) . . ?
C12 Rh1 O1 162.1(2) . . ?
N1 Rh1 O1 89.92(15) . . ?
C11 Rh1 O1 122.59(19) . . ?
C15 Rh1 O1 98.11(19) . . ?
O2 Rh1 C14 157.02(19) . . ?
C12 Rh1 C14 65.0(3) . . ?
N1 Rh1 C14 116.8(2) . . ?
C11 Rh1 C14 65.3(2) . . ?
C15 Rh1 C14 39.2(2) . . ?
O1 Rh1 C14 107.9(2) . . ?
O2 Rh1 C13 141.6(2) . . ?
C12 Rh1 C13 38.9(3) . . ?
N1 Rh1 C13 95.5(2) . . ?
C11 Rh1 C13 65.3(2) . . ?
C15 Rh1 C13 64.7(3) . . ?
O1 Rh1 C13 142.5(2) . . ?
C14 Rh1 C13 37.8(3) . . ?
Rh2' Rh2 C22' 107.9(5) . . ?
Rh2' Rh2 O3 119.0(5) . . ?
C22' Rh2 O3 125.8(2) . . ?
Rh2' Rh2 C23' 87.0(5) . . ?
C22' Rh2 C23' 40.84(9) . . ?
O3 Rh2 C23' 114.29(18) . . ?
Rh2' Rh2 C24 67.2(5) . . ?
O3 Rh2 C24 129.17(18) . . ?
Rh2' Rh2 C23 104.7(5) . . ?
O3 Rh2 C23 101.41(18) . . ?
C24 Rh2 C23 39.00(8) . . ?
Rh2' Rh2 N2 82.1(5) . 3_665 ?
C22' Rh2 N2 122.48(19) . 3_665 ?
O3 Rh2 N2 90.80(18) . 3_665 ?
C23' Rh2 N2 154.83(19) . 3_665 ?
C24 Rh2 N2 137.6(2) . 3_665 ?
C23 Rh2 N2 160.4(2) . 3_665 ?
Rh2' Rh2 C25 65.9(5) . . ?
O3 Rh2 C25 166.53(18) . . ?
C24 Rh2 C25 38.94(8) . . ?
C23 Rh2 C25 65.19(13) . . ?
N2 Rh2 C25 102.48(18) 3_665 . ?
Rh2' Rh2 C22 128.4(5) . . ?
O3 Rh2 C22 105.89(19) . . ?
C24 Rh2 C22 65.13(13) . . ?
C23 Rh2 C22 38.81(9) . . ?
N2 Rh2 C22 123.0(2) 3_665 . ?
C25 Rh2 C22 64.95(13) . . ?
Rh2' Rh2 C21 102.4(5) . . ?
O3 Rh2 C21 138.6(2) . . ?
C24 Rh2 C21 65.08(13) . . ?
C23 Rh2 C21 64.99(14) . . ?
N2 Rh2 C21 95.72(18) 3_665 . ?
C25 Rh2 C21 38.73(8) . . ?
C22 Rh2 C21 38.65(9) . . ?
Rh2' Rh2 C21' 80.6(5) . . ?
C22' Rh2 C21' 39.90(9) . . ?
O3 Rh2 C21' 160.4(2) . . ?
C23' Rh2 C21' 64.87(13) . . ?
N2 Rh2 C21' 90.90(17) 3_665 . ?
Rh2' Rh2 O4 44.1(5) . . ?
C22' Rh2 O4 142.07(19) . . ?
O3 Rh2 O4 74.92(17) . . ?
C23' Rh2 O4 103.82(18) . . ?
C24 Rh2 O4 92.83(18) . . ?
C23 Rh2 O4 114.00(18) . . ?
N2 Rh2 O4 83.86(18) 3_665 . ?
C25 Rh2 O4 108.44(19) . . ?
C22 Rh2 O4 152.80(18) . . ?
C21 Rh2 O4 146.4(2) . . ?
C21' Rh2 O4 124.66(19) . . ?
Rh2 Rh2' O4 125.3(6) . . ?
Rh2 Rh2' C25 100.5(5) . . ?
O4 Rh2' C25 131.6(2) . . ?
Rh2 Rh2' C24 99.1(5) . . ?
O4 Rh2' C24 108.7(2) . . ?
C25 Rh2' C24 41.96(10) . . ?
Rh2 Rh2' C24' 117.4(5) . . ?
O4 Rh2' C24' 95.5(2) . . ?
Rh2 Rh2' C23' 79.2(5) . . ?
O4 Rh2' C23' 115.3(2) . . ?
C24' Rh2' C23' 38.71(9) . . ?
Rh2 Rh2' N2 84.1(5) . 3_665 ?
O4 Rh2' N2 92.8(2) . 3_665 ?
C25 Rh2' N2 108.2(2) . 3_665 ?
C24 Rh2' N2 150.2(2) . 3_665 ?
C24' Rh2' N2 145.0(2) . 3_665 ?
C23' Rh2' N2 151.9(2) . 3_665 ?
Rh2 Rh2' C25' 122.0(6) . . ?
O4 Rh2' C25' 111.2(2) . . ?
C24' Rh2' C25' 38.68(9) . . ?
C23' Rh2' C25' 64.77(14) . . ?
N2 Rh2' C25' 107.0(2) 3_665 . ?
Rh2 Rh2' C22' 58.9(5) . . ?
O4 Rh2' C22' 153.9(2) . . ?
C24' Rh2' C22' 64.75(14) . . ?
C23' Rh2' C22' 38.63(10) . . ?
N2 Rh2' C22' 113.2(2) 3_665 . ?
C25' Rh2' C22' 64.67(14) . . ?
Rh2 Rh2' C21' 85.8(5) . . ?
O4 Rh2' C21' 148.9(2) . . ?
C24' Rh2' C21' 64.73(14) . . ?
C23' Rh2' C21' 64.70(15) . . ?
N2 Rh2' C21' 91.79(19) 3_665 . ?
C25' Rh2' C21' 38.59(9) . . ?
C22' Rh2' C21' 38.57(9) . . ?
Rh2 Rh2' O3 49.9(5) . . ?
O4 Rh2' O3 75.44(18) . . ?
C25 Rh2' O3 147.8(2) . . ?
C24 Rh2' O3 121.1(2) . . ?
C24' Rh2' O3 131.5(2) . . ?
C23' Rh2' O3 102.16(19) . . ?
N2 Rh2' O3 83.57(18) 3_665 . ?
C25' Rh2' O3 166.8(2) . . ?
C22' Rh2' O3 104.17(18) . . ?
C21' Rh2' O3 135.7(2) . . ?
Rh2 Rh2' C21 65.1(5) . . ?
O4 Rh2' C21 169.2(2) . . ?
C25 Rh2' C21 37.65(9) . . ?
C24 Rh2' C21 64.16(15) . . ?
N2 Rh2' C21 91.28(19) 3_665 . ?
O3 Rh2' C21 115.00(19) . . ?
C31 Rh3 C33 63.8(2) . . ?
C31 Rh3 C32 38.9(2) . . ?
C33 Rh3 C32 37.6(3) . . ?
C31 Rh3 C34 65.2(3) . . ?
C33 Rh3 C34 39.0(3) . . ?
C32 Rh3 C34 65.1(3) . . ?
C31 Rh3 C35 39.5(2) . . ?
C33 Rh3 C35 63.6(2) . . ?
C32 Rh3 C35 65.1(2) . . ?
C34 Rh3 C35 37.8(3) . . ?
C31 Rh3 S1 121.07(17) . . ?
C33 Rh3 S1 112.10(18) . . ?
C32 Rh3 S1 99.55(16) . . ?
C34 Rh3 S1 148.2(2) . . ?
C35 Rh3 S1 160.55(19) . . ?
C31 Rh3 S2 127.02(17) . . ?
C33 Rh3 S2 147.0(2) . . ?
C32 Rh3 S2 165.94(18) . . ?
C34 Rh3 S2 112.0(2) . . ?
C35 Rh3 S2 103.83(18) . . ?
S1 Rh3 S2 89.20(5) . . ?
C7 S1 Rh3 105.19(18) . . ?
C8 S2 Rh3 104.50(19) . . ?
O5 S3 O7 116.0(5) . . ?
O5 S3 O6 112.4(5) . . ?
O7 S3 O6 114.4(5) . . ?
O5 S3 C41 105.5(5) . . ?
O7 S3 C41 100.4(5) . . ?
O6 S3 C41 106.5(5) . . ?
C7 N1 C9 117.9(5) . . ?
C7 N1 Rh1 122.5(3) . . ?
C9 N1 Rh1 119.6(3) . . ?
C10 N2 C8 117.8(4) . . ?
C10 N2 Rh2' 110.9(4) . 3_665 ?
C8 N2 Rh2' 130.6(4) . 3_665 ?
C10 N2 Rh2 124.6(4) . 3_665 ?
C8 N2 Rh2 117.0(4) . 3_665 ?
Rh2' N2 Rh2 13.75(6) 3_665 3_665 ?
C2 O1 Rh1 116.4(3) . . ?
C3 O2 Rh1 117.1(3) . . ?
C5 O3 Rh2 121.3(4) . . ?
C5 O3 Rh2' 110.2(4) . . ?
Rh2 O3 Rh2' 11.13(8) . . ?
C6 O4 Rh2' 123.2(4) . . ?
C6 O4 Rh2 112.6(4) . . ?
Rh2' O4 Rh2 10.61(9) . . ?
C6 C1 C2 121.3(5) . . ?
C6 C1 Cl1 119.9(4) . . ?
C2 C1 Cl1 118.8(4) . . ?
O1 C2 C1 125.5(5) . . ?
O1 C2 C3 115.8(4) . . ?
C1 C2 C3 118.6(5) . . ?
O2 C3 C4 124.7(5) . . ?
O2 C3 C2 114.6(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 Cl2 120.3(4) . . ?
C5 C4 Cl2 119.6(4) . . ?
O3 C5 C4 125.2(6) . . ?
O3 C5 C6 115.0(5) . . ?
C4 C5 C6 119.9(5) . . ?
O4 C6 C1 125.5(6) . . ?
O4 C6 C5 115.5(5) . . ?
C1 C6 C5 119.1(5) . . ?
N1 C7 C8 120.7(5) . . ?
N1 C7 S1 119.4(4) . . ?
C8 C7 S1 119.8(4) . . ?
N2 C8 C7 119.2(5) . . ?
N2 C8 S2 119.7(4) . . ?
C7 C8 S2 121.1(4) . . ?
N1 C9 C10 121.7(5) . . ?
N2 C10 C9 122.6(5) . . ?
C15 C11 C12 107.6(5) . . ?
C15 C11 C16 125.2(6) . . ?
C12 C11 C16 127.2(7) . . ?
C15 C11 Rh1 71.1(3) . . ?
C12 C11 Rh1 69.5(3) . . ?
C16 C11 Rh1 123.2(4) . . ?
C13 C12 C11 107.7(6) . . ?
C13 C12 C17 129.5(7) . . ?
C11 C12 C17 122.7(7) . . ?
C13 C12 Rh1 72.6(3) . . ?
C11 C12 Rh1 70.7(3) . . ?
C17 C12 Rh1 124.7(5) . . ?
C14 C13 C12 108.4(5) . . ?
C14 C13 C18 128.3(8) . . ?
C12 C13 C18 123.3(8) . . ?
C14 C13 Rh1 70.5(3) . . ?
C12 C13 Rh1 68.5(3) . . ?
C18 C13 Rh1 125.1(5) . . ?
C13 C14 C15 108.5(6) . . ?
C13 C14 C19 125.5(7) . . ?
C15 C14 C19 125.8(7) . . ?
C13 C14 Rh1 71.7(4) . . ?
C15 C14 Rh1 69.9(3) . . ?
C19 C14 Rh1 128.6(4) . . ?
C11 C15 C14 107.7(6) . . ?
C11 C15 C20 129.0(7) . . ?
C14 C15 C20 123.3(7) . . ?
C11 C15 Rh1 70.1(3) . . ?
C14 C15 Rh1 70.8(3) . . ?
C20 C15 Rh1 125.9(4) . . ?
C25 C21 C22 108.0 . . ?
C25 C21 C26 126.0 . . ?
C22 C21 C26 126.0 . . ?
C25 C21 Rh2 70.18(15) . . ?
C22 C21 Rh2 70.56(15) . . ?
C26 C21 Rh2 124.86(12) . . ?
C25 C21 Rh2' 58.53(14) . . ?
C22 C21 Rh2' 79.99(15) . . ?
C26 C21 Rh2' 126.30(12) . . ?
Rh2 C21 Rh2' 12.44(6) . . ?
C23 C22 C21 108.0 . . ?
C23 C22 C27 126.0 . . ?
C21 C22 C27 126.0 . . ?
C23 C22 Rh2 70.06(13) . . ?
C21 C22 Rh2 70.78(13) . . ?
C27 C22 Rh2 124.73(14) . . ?
C23 C22 Rh2' 65.95(12) . . ?
C21 C22 Rh2' 65.89(12) . . ?
C27 C22 Rh2' 133.94(12) . . ?
Rh2 C22 Rh2' 9.22(8) . . ?
C22 C23 C24 108.0 . . ?
C22 C23 C28 126.0 . . ?
C24 C23 C28 126.0 . . ?
C22 C23 Rh2 71.13(14) . . ?
C24 C23 Rh2 70.29(15) . . ?
C28 C23 Rh2 124.21(13) . . ?
C22 C23 Rh2' 79.95(14) . . ?
C24 C23 Rh2' 58.53(14) . . ?
C28 C23 Rh2' 126.36(13) . . ?
Rh2 C23 Rh2' 12.32(6) . . ?
C25 C24 C23 108.0 . . ?
C25 C24 C29 126.0 . . ?
C23 C24 C29 126.0 . . ?
C25 C24 Rh2' 68.99(15) . . ?
C23 C24 Rh2' 83.84(18) . . ?
C29 C24 Rh2' 113.35(17) . . ?
C25 C24 Rh2 70.93(13) . . ?
C23 C24 Rh2 70.71(16) . . ?
C29 C24 Rh2 123.99(14) . . ?
Rh2' C24 Rh2 13.71(7) . . ?
C21 C25 C24 108.0 . . ?
C21 C25 C30 126.0 . . ?
C24 C25 C30 126.0 . . ?
C21 C25 Rh2' 83.82(17) . . ?
C24 C25 Rh2' 69.06(15) . . ?
C30 C25 Rh2' 113.31(18) . . ?
C21 C25 Rh2 71.09(15) . . ?
C24 C25 Rh2 70.13(12) . . ?
C30 C25 Rh2 124.39(15) . . ?
Rh2' C25 Rh2 13.58(7) . . ?
C25' C21' C22' 108.0 . . ?
C25' C21' C26' 126.0 . . ?
C22' C21' C26' 126.0 . . ?
C25' C21' Rh2' 70.52(16) . . ?
C22' C21' Rh2' 70.66(16) . . ?
C26' C21' Rh2' 124.43(13) . . ?
C25' C21' Rh2 83.44(15) . . ?
C22' C21' Rh2 60.92(14) . . ?
C26' C21' Rh2 120.71(12) . . ?
Rh2' C21' Rh2 13.65(5) . . ?
C23' C22' C21' 108.0 . . ?
C23' C22' C27' 126.0 . . ?
C21' C22' C27' 126.0 . . ?
C23' C22' Rh2 76.16(14) . . ?
C21' C22' Rh2 79.18(16) . . ?
C27' C22' Rh2 111.28(17) . . ?
C23' C22' Rh2' 70.47(14) . . ?
C21' C22' Rh2' 70.78(15) . . ?
C27' C22' Rh2' 124.36(15) . . ?
Rh2 C22' Rh2' 13.17(7) . . ?
C22' C23' C24' 108.0 . . ?
C22' C23' C28' 126.0 . . ?
C24' C23' C28' 126.0 . . ?
C22' C23' Rh2 63.00(14) . . ?
C24' C23' Rh2 84.27(16) . . ?
C28' C23' Rh2 118.10(14) . . ?
C22' C23' Rh2' 70.90(15) . . ?
C24' C23' Rh2' 70.57(16) . . ?
C28' C23' Rh2' 124.15(14) . . ?
Rh2 C23' Rh2' 13.86(5) . . ?
C25' C24' C23' 108.0 . . ?
C25' C24' C29' 126.0 . . ?
C23' C24' C29' 126.0 . . ?
C25' C24' Rh2' 70.84(14) . . ?
C23' C24' Rh2' 70.72(17) . . ?
C29' C24' Rh2' 124.07(15) . . ?
C25' C24' Rh2 74.48(12) . . ?
C23' C24' Rh2 60.03(13) . . ?
C29' C24' Rh2 130.75(12) . . ?
Rh2' C24' Rh2 10.87(8) . . ?
C24' C25' C21' 108.0 . . ?
C24' C25' C30' 126.0 . . ?
C21' C25' C30' 126.0 . . ?
C24' C25' Rh2' 70.49(14) . . ?
C21' C25' Rh2' 70.88(15) . . ?
C30' C25' Rh2' 124.24(16) . . ?
C24' C25' Rh2 71.70(11) . . ?
C21' C25' Rh2 61.53(12) . . ?
C30' C25' Rh2 132.26(12) . . ?
Rh2' C25' Rh2 10.23(9) . . ?
C32 C31 C35 108.0(6) . . ?
C32 C31 C36 125.8(6) . . ?
C35 C31 C36 126.1(6) . . ?
C32 C31 Rh3 71.8(4) . . ?
C35 C31 Rh3 72.1(4) . . ?
C36 C31 Rh3 124.6(4) . . ?
C33 C32 C31 107.0(6) . . ?
C33 C32 C37 126.0(7) . . ?
C31 C32 C37 127.0(7) . . ?
C33 C32 Rh3 71.2(4) . . ?
C31 C32 Rh3 69.3(4) . . ?
C37 C32 Rh3 124.0(5) . . ?
C32 C33 C34 110.5(6) . . ?
C32 C33 C38 124.8(8) . . ?
C34 C33 C38 124.7(8) . . ?
C32 C33 Rh3 71.2(4) . . ?
C34 C33 Rh3 70.9(4) . . ?
C38 C33 Rh3 126.2(6) . . ?
C35 C34 C33 106.4(6) . . ?
C35 C34 C39 125.8(8) . . ?
C33 C34 C39 127.7(8) . . ?
C35 C34 Rh3 71.3(4) . . ?
C33 C34 Rh3 70.0(3) . . ?
C39 C34 Rh3 127.2(6) . . ?
C34 C35 C31 108.0(6) . . ?
C34 C35 C40 127.7(7) . . ?
C31 C35 C40 124.3(6) . . ?
C34 C35 Rh3 70.9(3) . . ?
C31 C35 Rh3 68.4(3) . . ?
C40 C35 Rh3 125.4(5) . . ?
F3 C41 F1 113.1(10) . . ?
F3 C41 F2 104.5(8) . . ?
F1 C41 F2 101.4(10) . . ?
F3 C41 S3 112.0(9) . . ?
F1 C41 S3 114.6(7) . . ?
F2 C41 S3 110.2(7) . . ?

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
C22' Rh2 Rh2' O4 149.1(3) . . . . ?
O3 Rh2 Rh2' O4 -2.7(8) . . . . ?
C23' Rh2 Rh2' O4 113.5(5) . . . . ?
C24 Rh2 Rh2' O4 120.7(6) . . . . ?
C23 Rh2 Rh2' O4 109.5(5) . . . . ?
N2 Rh2 Rh2' O4 -89.3(5) 3_665 . . . ?
C25 Rh2 Rh2' O4 163.2(6) . . . . ?
C22 Rh2 Rh2' O4 144.4(3) . . . . ?
C21 Rh2 Rh2' O4 176.6(3) . . . . ?
C21' Rh2 Rh2' O4 178.5(5) . . . . ?
C22' Rh2 Rh2' C25 -14.2(4) . . . . ?
O3 Rh2 Rh2' C25 -166.0(2) . . . . ?
C23' Rh2 Rh2' C25 -49.8(2) . . . . ?
C24 Rh2 Rh2' C25 -42.58(15) . . . . ?
C23 Rh2 Rh2' C25 -53.7(3) . . . . ?
N2 Rh2 Rh2' C25 107.5(2) 3_665 . . . ?
C22 Rh2 Rh2' C25 -18.9(6) . . . . ?
C21 Rh2 Rh2' C25 13.3(3) . . . . ?
C21' Rh2 Rh2' C25 15.25(14) . . . . ?
O4 Rh2 Rh2' C25 -163.2(6) . . . . ?
C22' Rh2 Rh2' C24 28.4(4) . . . . ?
O3 Rh2 Rh2' C24 -123.4(3) . . . . ?
C23' Rh2 Rh2' C24 -7.19(18) . . . . ?
C23 Rh2 Rh2' C24 -11.1(3) . . . . ?
N2 Rh2 Rh2' C24 150.1(2) 3_665 . . . ?
C25 Rh2 Rh2' C24 42.58(15) . . . . ?
C22 Rh2 Rh2' C24 23.7(6) . . . . ?
C21 Rh2 Rh2' C24 55.9(3) . . . . ?
C21' Rh2 Rh2' C24 57.83(19) . . . . ?
O4 Rh2 Rh2' C24 -120.7(6) . . . . ?
C22' Rh2 Rh2' C24' 29.2(6) . . . . ?
O3 Rh2 Rh2' C24' -122.6(4) . . . . ?
C23' Rh2 Rh2' C24' -6.4(4) . . . . ?
C24 Rh2 Rh2' C24' 0.82(19) . . . . ?
C23 Rh2 Rh2' C24' -10.3(5) . . . . ?
N2 Rh2 Rh2' C24' 150.9(4) 3_665 . . . ?
C25 Rh2 Rh2' C24' 43.4(3) . . . . ?
C22 Rh2 Rh2' C24' 24.5(8) . . . . ?
C21 Rh2 Rh2' C24' 56.7(5) . . . . ?
C21' Rh2 Rh2' C24' 58.7(4) . . . . ?
O4 Rh2 Rh2' C24' -119.8(7) . . . . ?
C22' Rh2 Rh2' C23' 35.6(2) . . . . ?
O3 Rh2 Rh2' C23' -116.2(4) . . . . ?
C24 Rh2 Rh2' C23' 7.19(19) . . . . ?
C23 Rh2 Rh2' C23' -3.95(16) . . . . ?
N2 Rh2 Rh2' C23' 157.26(16) 3_665 . . . ?
C25 Rh2 Rh2' C23' 49.8(2) . . . . ?
C22 Rh2 Rh2' C23' 30.9(5) . . . . ?
C21 Rh2 Rh2' C23' 63.10(19) . . . . ?
C21' Rh2 Rh2' C23' 65.02(13) . . . . ?
O4 Rh2 Rh2' C23' -113.5(5) . . . . ?
C22' Rh2 Rh2' N2 -121.7(3) . . . 3_665 ?
O3 Rh2 Rh2' N2 86.5(4) . . . 3_665 ?
C23' Rh2 Rh2' N2 -157.26(16) . . . 3_665 ?
C24 Rh2 Rh2' N2 -150.1(2) . . . 3_665 ?
C23 Rh2 Rh2' N2 -161.2(2) . . . 3_665 ?
C25 Rh2 Rh2' N2 -107.5(2) . . . 3_665 ?
C22 Rh2 Rh2' N2 -126.4(5) . . . 3_665 ?
C21 Rh2 Rh2' N2 -94.2(2) . . . 3_665 ?
C21' Rh2 Rh2' N2 -92.23(17) . . . 3_665 ?
O4 Rh2 Rh2' N2 89.3(5) . . . 3_665 ?
C22' Rh2 Rh2' C25' -15.3(6) . . . . ?
O3 Rh2 Rh2' C25' -167.1(2) . . . . ?
C23' Rh2 Rh2' C25' -50.9(4) . . . . ?
C24 Rh2 Rh2' C25' -43.7(3) . . . . ?
C23 Rh2 Rh2' C25' -54.8(5) . . . . ?
N2 Rh2 Rh2' C25' 106.4(4) 3_665 . . . ?
C25 Rh2 Rh2' C25' -1.1(2) . . . . ?
C22 Rh2 Rh2' C25' -20.0(9) . . . . ?
C21 Rh2 Rh2' C25' 12.2(6) . . . . ?
C21' Rh2 Rh2' C25' 14.1(4) . . . . ?
O4 Rh2 Rh2' C25' -164.4(9) . . . . ?
O3 Rh2 Rh2' C22' -151.8(6) . . . . ?
C23' Rh2 Rh2' C22' -35.6(2) . . . . ?
C24 Rh2 Rh2' C22' -28.4(4) . . . . ?
C23 Rh2 Rh2' C22' -39.54(16) . . . . ?
N2 Rh2 Rh2' C22' 121.7(3) 3_665 . . . ?
C25 Rh2 Rh2' C22' 14.2(4) . . . . ?
C22 Rh2 Rh2' C22' -4.7(2) . . . . ?
C21 Rh2 Rh2' C22' 27.51(12) . . . . ?
C21' Rh2 Rh2' C22' 29.4(3) . . . . ?
O4 Rh2 Rh2' C22' -149.1(3) . . . . ?
C22' Rh2 Rh2' C21' -29.4(3) . . . . ?
O3 Rh2 Rh2' C21' 178.8(3) . . . . ?
C23' Rh2 Rh2' C21' -65.02(13) . . . . ?
C24 Rh2 Rh2' C21' -57.83(19) . . . . ?
C23 Rh2 Rh2' C21' -69.0(2) . . . . ?
N2 Rh2 Rh2' C21' 92.23(17) 3_665 . . . ?
C25 Rh2 Rh2' C21' -15.25(14) . . . . ?
C22 Rh2 Rh2' C21' -34.1(5) . . . . ?
C21 Rh2 Rh2' C21' -1.9(2) . . . . ?
O4 Rh2 Rh2' C21' -178.5(5) . . . . ?
C22' Rh2 Rh2' O3 151.8(6) . . . . ?
C23' Rh2 Rh2' O3 116.2(4) . . . . ?
C24 Rh2 Rh2' O3 123.4(3) . . . . ?
C23 Rh2 Rh2' O3 112.3(5) . . . . ?
N2 Rh2 Rh2' O3 -86.5(4) 3_665 . . . ?
C25 Rh2 Rh2' O3 166.0(2) . . . . ?
C22 Rh2 Rh2' O3 147.1(8) . . . . ?
C21 Rh2 Rh2' O3 179.3(5) . . . . ?
C21' Rh2 Rh2' O3 -178.8(3) . . . . ?
O4 Rh2 Rh2' O3 2.7(8) . . . . ?
C22' Rh2 Rh2' C21 -27.51(12) . . . . ?
O3 Rh2 Rh2' C21 -179.3(5) . . . . ?
C23' Rh2 Rh2' C21 -63.10(19) . . . . ?
C24 Rh2 Rh2' C21 -55.9(3) . . . . ?
C23 Rh2 Rh2' C21 -67.1(2) . . . . ?
N2 Rh2 Rh2' C21 94.2(2) 3_665 . . . ?
C25 Rh2 Rh2' C21 -13.3(3) . . . . ?
C22 Rh2 Rh2' C21 -32.2(3) . . . . ?
C21' Rh2 Rh2' C21 1.9(2) . . . . ?
O4 Rh2 Rh2' C21 -176.6(3) . . . . ?
Rh1 O1 C2 C1 -173.4(4) . . . . ?
Rh1 O1 C2 C3 5.5(5) . . . . ?
C6 C1 C2 O1 -178.5(5) . . . . ?
Cl1 C1 C2 O1 3.2(7) . . . . ?
C6 C1 C2 C3 2.6(7) . . . . ?
Cl1 C1 C2 C3 -175.7(3) . . . . ?
Rh1 O2 C3 C4 -179.2(4) . . . . ?
Rh1 O2 C3 C2 -1.8(5) . . . . ?
O1 C2 C3 O2 -2.6(6) . . . . ?
C1 C2 C3 O2 176.4(4) . . . . ?
O1 C2 C3 C4 175.0(5) . . . . ?
C1 C2 C3 C4 -6.0(7) . . . . ?
O2 C3 C4 C5 179.8(5) . . . . ?
C2 C3 C4 C5 2.5(8) . . . . ?
O2 C3 C4 Cl2 0.4(7) . . . . ?
C2 C3 C4 Cl2 -176.9(4) . . . . ?
Rh2 O3 C5 C4 -170.7(4) . . . . ?
Rh2' O3 C5 C4 -171.6(4) . . . . ?
Rh2 O3 C5 C6 10.0(6) . . . . ?
Rh2' O3 C5 C6 9.1(5) . . . . ?
C3 C4 C5 O3 -175.5(5) . . . . ?
Cl2 C4 C5 O3 3.9(8) . . . . ?
C3 C4 C5 C6 3.8(8) . . . . ?
Cl2 C4 C5 C6 -176.8(4) . . . . ?
Rh2' O4 C6 C1 -178.1(4) . . . . ?
Rh2 O4 C6 C1 -177.4(4) . . . . ?
Rh2' O4 C6 C5 3.0(6) . . . . ?
Rh2 O4 C6 C5 3.7(5) . . . . ?
C2 C1 C6 O4 -175.3(5) . . . . ?
Cl1 C1 C6 O4 3.0(7) . . . . ?
C2 C1 C6 C5 3.6(7) . . . . ?
Cl1 C1 C6 C5 -178.1(4) . . . . ?
O3 C5 C6 O4 -8.8(7) . . . . ?
C4 C5 C6 O4 171.8(5) . . . . ?
O3 C5 C6 C1 172.2(5) . . . . ?
C4 C5 C6 C1 -7.2(7) . . . . ?
C9 N1 C7 C8 -3.1(8) . . . . ?
Rh1 N1 C7 C8 174.0(4) . . . . ?
C9 N1 C7 S1 179.7(4) . . . . ?
Rh1 N1 C7 S1 -3.2(6) . . . . ?
Rh3 S1 C7 N1 -177.2(4) . . . . ?
Rh3 S1 C7 C8 5.6(5) . . . . ?
C10 N2 C8 C7 -0.2(8) . . . . ?
Rh2' N2 C8 C7 -170.0(4) 3_665 . . . ?
Rh2 N2 C8 C7 -171.6(4) 3_665 . . . ?
C10 N2 C8 S2 -177.8(4) . . . . ?
Rh2' N2 C8 S2 12.4(7) 3_665 . . . ?
Rh2 N2 C8 S2 10.8(6) 3_665 . . . ?
N1 C7 C8 N2 1.6(8) . . . . ?
S1 C7 C8 N2 178.7(4) . . . . ?
N1 C7 C8 S2 179.2(4) . . . . ?
S1 C7 C8 S2 -3.7(7) . . . . ?
Rh3 S2 C8 N2 177.2(4) . . . . ?
Rh3 S2 C8 C7 -0.3(5) . . . . ?
C7 N1 C9 C10 3.4(8) . . . . ?
Rh1 N1 C9 C10 -173.8(4) . . . . ?
C8 N2 C10 C9 0.4(8) . . . . ?
Rh2' N2 C10 C9 172.1(5) 3_665 . . . ?
Rh2 N2 C10 C9 171.1(4) 3_665 . . . ?
N1 C9 C10 N2 -2.1(9) . . . . ?
C15 C11 C12 C13 2.5(6) . . . . ?
C16 C11 C12 C13 -179.6(6) . . . . ?
Rh1 C11 C12 C13 63.7(4) . . . . ?
C15 C11 C12 C17 179.3(6) . . . . ?
C16 C11 C12 C17 -2.8(9) . . . . ?
Rh1 C11 C12 C17 -119.5(6) . . . . ?
C15 C11 C12 Rh1 -61.2(4) . . . . ?
C16 C11 C12 Rh1 116.7(6) . . . . ?
C11 C12 C13 C14 -3.0(7) . . . . ?
C17 C12 C13 C14 -179.6(7) . . . . ?
Rh1 C12 C13 C14 59.4(4) . . . . ?
C11 C12 C13 C18 178.8(6) . . . . ?
C17 C12 C13 C18 2.3(11) . . . . ?
Rh1 C12 C13 C18 -118.7(7) . . . . ?
C11 C12 C13 Rh1 -62.4(4) . . . . ?
C17 C12 C13 Rh1 121.0(7) . . . . ?
C12 C13 C14 C15 2.4(7) . . . . ?
C18 C13 C14 C15 -179.6(7) . . . . ?
Rh1 C13 C14 C15 60.5(4) . . . . ?
C12 C13 C14 C19 177.1(6) . . . . ?
C18 C13 C14 C19 -4.9(11) . . . . ?
Rh1 C13 C14 C19 -124.8(6) . . . . ?
C12 C13 C14 Rh1 -58.1(4) . . . . ?
C18 C13 C14 Rh1 119.9(7) . . . . ?
C12 C11 C15 C14 -1.0(6) . . . . ?
C16 C11 C15 C14 -179.0(5) . . . . ?
Rh1 C11 C15 C14 -61.2(4) . . . . ?
C12 C11 C15 C20 -179.2(6) . . . . ?
C16 C11 C15 C20 2.8(9) . . . . ?
Rh1 C11 C15 C20 120.6(6) . . . . ?
C12 C11 C15 Rh1 60.2(4) . . . . ?
C16 C11 C15 Rh1 -117.8(6) . . . . ?
C13 C14 C15 C11 -0.9(6) . . . . ?
C19 C14 C15 C11 -175.5(6) . . . . ?
Rh1 C14 C15 C11 60.8(4) . . . . ?
C13 C14 C15 C20 177.5(6) . . . . ?
C19 C14 C15 C20 2.8(9) . . . . ?
Rh1 C14 C15 C20 -120.9(6) . . . . ?
C13 C14 C15 Rh1 -61.6(4) . . . . ?
C19 C14 C15 Rh1 123.7(6) . . . . ?
C25 C21 C22 C23 0.0 . . . . ?
C26 C21 C22 C23 180.0 . . . . ?
Rh2 C21 C22 C23 60.47(14) . . . . ?
Rh2' C21 C22 C23 52.06(13) . . . . ?
C25 C21 C22 C27 -180.0 . . . . ?
C26 C21 C22 C27 0.0 . . . . ?
Rh2 C21 C22 C27 -119.51(14) . . . . ?
Rh2' C21 C22 C27 -127.92(13) . . . . ?
C25 C21 C22 Rh2 -60.48(14) . . . . ?
C26 C21 C22 Rh2 119.53(14) . . . . ?
Rh2' C21 C22 Rh2 -8.41(10) . . . . ?
C25 C21 C22 Rh2' -52.07(13) . . . . ?
C26 C21 C22 Rh2' 127.94(13) . . . . ?
Rh2 C21 C22 Rh2' 8.41(10) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C27 C22 C23 C24 180.0 . . . . ?
Rh2 C22 C23 C24 60.94(15) . . . . ?
Rh2' C22 C23 C24 52.04(14) . . . . ?
C21 C22 C23 C28 180.0 . . . . ?
C27 C22 C23 C28 0.0 . . . . ?
Rh2 C22 C23 C28 -119.08(15) . . . . ?
Rh2' C22 C23 C28 -127.98(14) . . . . ?
C21 C22 C23 Rh2 -60.93(15) . . . . ?
C27 C22 C23 Rh2 119.05(15) . . . . ?
Rh2' C22 C23 Rh2 -8.90(10) . . . . ?
C21 C22 C23 Rh2' -52.03(14) . . . . ?
C27 C22 C23 Rh2' 127.95(14) . . . . ?
Rh2 C22 C23 Rh2' 8.90(10) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C28 C23 C24 C25 -180.0 . . . . ?
Rh2 C23 C24 C25 61.46(14) . . . . ?
Rh2' C23 C24 C25 65.53(15) . . . . ?
C22 C23 C24 C29 180.0 . . . . ?
C28 C23 C24 C29 0.0 . . . . ?
Rh2 C23 C24 C29 -118.54(13) . . . . ?
Rh2' C23 C24 C29 -114.48(15) . . . . ?
C22 C23 C24 Rh2' -65.53(15) . . . . ?
C28 C23 C24 Rh2' 114.48(15) . . . . ?
Rh2 C23 C24 Rh2' -4.06(13) . . . . ?
C22 C23 C24 Rh2 -61.47(13) . . . . ?
C28 C23 C24 Rh2 118.55(13) . . . . ?
Rh2' C23 C24 Rh2 4.06(13) . . . . ?
C22 C21 C25 C24 0.0 . . . . ?
C26 C21 C25 C24 180.0 . . . . ?
Rh2 C21 C25 C24 -60.71(14) . . . . ?
Rh2' C21 C25 C24 -65.59(16) . . . . ?
C22 C21 C25 C30 -180.0 . . . . ?
C26 C21 C25 C30 0.0 . . . . ?
Rh2 C21 C25 C30 119.28(14) . . . . ?
Rh2' C21 C25 C30 114.41(16) . . . . ?
C22 C21 C25 Rh2' 65.60(16) . . . . ?
C26 C21 C25 Rh2' -114.41(16) . . . . ?
Rh2 C21 C25 Rh2' 4.88(12) . . . . ?
C22 C21 C25 Rh2 60.72(14) . . . . ?
C26 C21 C25 Rh2 -119.29(14) . . . . ?
Rh2' C21 C25 Rh2 -4.88(12) . . . . ?
C23 C24 C25 C21 0.0 . . . . ?
C29 C24 C25 C21 180.0 . . . . ?
Rh2' C24 C25 C21 75.78(19) . . . . ?
Rh2 C24 C25 C21 61.32(17) . . . . ?
C23 C24 C25 C30 180.0 . . . . ?
C29 C24 C25 C30 0.0 . . . . ?
Rh2' C24 C25 C30 -104.22(19) . . . . ?
Rh2 C24 C25 C30 -118.67(17) . . . . ?
C23 C24 C25 Rh2' -75.78(19) . . . . ?
C29 C24 C25 Rh2' 104.22(19) . . . . ?
Rh2 C24 C25 Rh2' -14.45(7) . . . . ?
C23 C24 C25 Rh2 -61.33(17) . . . . ?
C29 C24 C25 Rh2 118.68(17) . . . . ?
Rh2' C24 C25 Rh2 14.45(7) . . . . ?
C25' C21' C22' C23' 0.0 . . . . ?
C26' C21' C22' C23' 180.0 . . . . ?
Rh2' C21' C22' C23' 60.94(15) . . . . ?
Rh2 C21' C22' C23' 71.44(16) . . . . ?
C25' C21' C22' C27' -180.0 . . . . ?
C26' C21' C22' C27' 0.0 . . . . ?
Rh2' C21' C22' C27' -119.04(15) . . . . ?
Rh2 C21' C22' C27' -108.54(16) . . . . ?
C25' C21' C22' Rh2 -71.46(16) . . . . ?
C26' C21' C22' Rh2 108.55(16) . . . . ?
Rh2' C21' C22' Rh2 -10.50(10) . . . . ?
C25' C21' C22' Rh2' -60.95(15) . . . . ?
C26' C21' C22' Rh2' 119.05(15) . . . . ?
Rh2 C21' C22' Rh2' 10.50(10) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C27' C22' C23' C24' 180.0 . . . . ?
Rh2 C22' C23' C24' 73.54(18) . . . . ?
Rh2' C22' C23' C24' 61.14(17) . . . . ?
C21' C22' C23' C28' 180.0 . . . . ?
C27' C22' C23' C28' 0.0 . . . . ?
Rh2 C22' C23' C28' -106.46(17) . . . . ?
Rh2' C22' C23' C28' -118.86(17) . . . . ?
C21' C22' C23' Rh2 -73.54(18) . . . . ?
C27' C22' C23' Rh2 106.44(17) . . . . ?
Rh2' C22' C23' Rh2 -12.40(9) . . . . ?
C21' C22' C23' Rh2' -61.14(17) . . . . ?
C27' C22' C23' Rh2' 118.84(17) . . . . ?
Rh2 C22' C23' Rh2' 12.40(9) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C28' C23' C24' C25' 180.0 . . . . ?
Rh2 C23' C24' C25' 59.19(13) . . . . ?
Rh2' C23' C24' C25' 61.36(15) . . . . ?
C22' C23' C24' C29' 180.0 . . . . ?
C28' C23' C24' C29' 0.0 . . . . ?
Rh2 C23' C24' C29' -120.82(13) . . . . ?
Rh2' C23' C24' C29' -118.65(15) . . . . ?
C22' C23' C24' Rh2' -61.35(15) . . . . ?
C28' C23' C24' Rh2' 118.64(15) . . . . ?
Rh2 C23' C24' Rh2' -2.17(13) . . . . ?
C22' C23' C24' Rh2 -59.18(13) . . . . ?
C28' C23' C24' Rh2 120.82(13) . . . . ?
Rh2' C23' C24' Rh2 2.17(13) . . . . ?
C23' C24' C25' C21' 0.0 . . . . ?
C29' C24' C25' C21' 180.0 . . . . ?
Rh2' C24' C25' C21' 61.27(17) . . . . ?
Rh2 C24' C25' C21' 50.54(14) . . . . ?
C23' C24' C25' C30' -180.0 . . . . ?
C29' C24' C25' C30' 0.0 . . . . ?
Rh2' C24' C25' C30' -118.71(17) . . . . ?
Rh2 C24' C25' C30' -129.44(14) . . . . ?
C23' C24' C25' Rh2' -61.29(17) . . . . ?
C29' C24' C25' Rh2' 118.72(17) . . . . ?
Rh2 C24' C25' Rh2' -10.74(9) . . . . ?
C23' C24' C25' Rh2 -50.55(14) . . . . ?
C29' C24' C25' Rh2 129.46(14) . . . . ?
Rh2' C24' C25' Rh2 10.74(9) . . . . ?
C22' C21' C25' C24' 0.0 . . . . ?
C26' C21' C25' C24' -180.0 . . . . ?
Rh2' C21' C25' C24' -61.02(15) . . . . ?
Rh2 C21' C25' C24' -56.50(13) . . . . ?
C22' C21' C25' C30' 180.0 . . . . ?
C26' C21' C25' C30' 0.0 . . . . ?
Rh2' C21' C25' C30' 118.96(15) . . . . ?
Rh2 C21' C25' C30' 123.48(13) . . . . ?
C22' C21' C25' Rh2' 61.04(15) . . . . ?
C26' C21' C25' Rh2' -118.97(15) . . . . ?
Rh2 C21' C25' Rh2' 4.52(12) . . . . ?
C22' C21' C25' Rh2 56.51(13) . . . . ?
C26' C21' C25' Rh2 -123.50(13) . . . . ?
Rh2' C21' C25' Rh2 -4.52(12) . . . . ?
C35 C31 C32 C33 -1.8(7) . . . . ?
C36 C31 C32 C33 -178.5(6) . . . . ?
Rh3 C31 C32 C33 61.6(5) . . . . ?
C35 C31 C32 C37 179.0(7) . . . . ?
C36 C31 C32 C37 2.4(11) . . . . ?
Rh3 C31 C32 C37 -117.6(7) . . . . ?
C35 C31 C32 Rh3 -63.4(4) . . . . ?
C36 C31 C32 Rh3 120.0(6) . . . . ?
C31 C32 C33 C34 -0.1(8) . . . . ?
C37 C32 C33 C34 179.1(7) . . . . ?
Rh3 C32 C33 C34 60.3(5) . . . . ?
C31 C32 C33 C38 178.1(7) . . . . ?
C37 C32 C33 C38 -2.7(12) . . . . ?
Rh3 C32 C33 C38 -121.6(8) . . . . ?
C31 C32 C33 Rh3 -60.3(4) . . . . ?
C37 C32 C33 Rh3 118.8(7) . . . . ?
C32 C33 C34 C35 2.0(8) . . . . ?
C38 C33 C34 C35 -176.2(7) . . . . ?
Rh3 C33 C34 C35 62.5(5) . . . . ?
C32 C33 C34 C39 177.4(8) . . . . ?
C38 C33 C34 C39 -0.8(13) . . . . ?
Rh3 C33 C34 C39 -122.1(8) . . . . ?
C32 C33 C34 Rh3 -60.5(5) . . . . ?
C38 C33 C34 Rh3 121.4(8) . . . . ?
C33 C34 C35 C31 -3.0(7) . . . . ?
C39 C34 C35 C31 -178.6(8) . . . . ?
Rh3 C34 C35 C31 58.6(4) . . . . ?
C33 C34 C35 C40 177.8(7) . . . . ?
C39 C34 C35 C40 2.3(12) . . . . ?
Rh3 C34 C35 C40 -120.5(7) . . . . ?
C33 C34 C35 Rh3 -61.6(4) . . . . ?
C39 C34 C35 Rh3 122.9(8) . . . . ?
C32 C31 C35 C34 3.1(7) . . . . ?
C36 C31 C35 C34 179.7(6) . . . . ?
Rh3 C31 C35 C34 -60.1(5) . . . . ?
C32 C31 C35 C40 -177.7(6) . . . . ?
C36 C31 C35 C40 -1.1(10) . . . . ?
Rh3 C31 C35 C40 119.0(7) . . . . ?
C32 C31 C35 Rh3 63.2(4) . . . . ?
C36 C31 C35 Rh3 -120.2(6) . . . . ?
O5 S3 C41 F3 58.2(9) . . . . ?
O7 S3 C41 F3 -62.7(9) . . . . ?
O6 S3 C41 F3 177.8(8) . . . . ?
O5 S3 C41 F1 -171.3(9) . . . . ?
O7 S3 C41 F1 67.8(9) . . . . ?
O6 S3 C41 F1 -51.6(10) . . . . ?
O5 S3 C41 F2 -57.7(9) . . . . ?
O7 S3 C41 F2 -178.6(8) . . . . ?
O6 S3 C41 F2 62.0(8) . . . . ?

_refine_diff_density_max         2.765
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.153

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex
_audit_block_doi                 10.5517/cc142s22
_database_code_depnum_ccdc_archive 'CCDC 1045353'
_audit_update_record             
;
2015-01-24 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H112 Cl4 F12 Ir6 N4 O23 S8'
_chemical_formula_weight         3397.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.9252(13)
_cell_length_b                   26.276(3)
_cell_length_c                   15.7341(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.805(2)
_cell_angle_gamma                90
_cell_volume                     5703.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.66

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_F_000             3260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    7.298
_shelx_estimated_absorpt_T_min   0.150
_shelx_estimated_absorpt_T_max   0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38726
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_max         26.725
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12030
_reflns_number_gt                8835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 One of three pentamethylcyclopentadienyl fragments was 
 disordered and it was divided into two parts (67:33). 29 
 ISOR and 1 DFIX instructions were used to restrain the 
 disordered Cp* ligand, anion and solvent molecule so that 
 there were 175 restraints in the data. Hydrogen atoms of 
 methanol molecule could not be found and other hydrogen 
 atoms were put in calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1259P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12030
_refine_ls_number_parameters     625
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.176 0.205 0.125 18.5 3.8
2 0.176 0.295 0.625 18.5 2.8
3 0.500 0.000 0.500 523.2 184.5
4 0.500 0.500 0.000 523.2 184.1
5 0.824 0.705 0.375 18.6 3.0
6 0.824 0.795 0.875 18.5 1.5
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 anion and solvents (one triflate anion and half of one 
 diethyl ether molecule) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;

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 0.80551(2) 0.43669(2) 1.22147(2) 0.03635(12) Uani 1 1 d . . . . .
Ir2 Ir 0.54316(9) 0.37578(6) 0.74298(6) 0.0411(3) Uani 0.669(3) 1 d . . P A .
Ir2' Ir 0.56400(18) 0.39162(10) 0.73444(15) 0.0411(3) Uani 0.331(3) 1 d . . P A
.
Ir3 Ir 0.80849(3) 0.64348(2) 1.13947(3) 0.04880(14) Uani 1 1 d . . . . .
S1 S 0.82270(18) 0.55996(8) 1.16966(19) 0.0494(6) Uani 1 1 d . . . . .
S2 S 0.6595(2) 0.64250(9) 1.18034(18) 0.0512(6) Uani 1 1 d . . . . .
S3 S 0.9309(3) 0.26177(16) 0.5243(3) 0.0904(11) Uani 1 1 d . . . . .
Cl1 Cl 0.81863(18) 0.48841(10) 0.90853(16) 0.0559(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5414(2) 0.32707(10) 1.05266(19) 0.0606(7) Uani 1 1 d . . . . .
N1 N 0.6965(6) 0.4932(3) 1.2165(5) 0.0422(17) Uani 1 1 d . . . . .
N2 N 0.5544(6) 0.5667(3) 1.2305(5) 0.0455(19) Uani 1 1 d . . . . .
O1 O 0.8156(4) 0.4540(2) 1.0899(4) 0.0381(13) Uani 1 1 d . . . . .
O2 O 0.6955(5) 0.3933(2) 1.1501(4) 0.0413(14) Uani 1 1 d . . . . .
O3 O 0.5563(5) 0.3549(3) 0.8697(4) 0.0526(17) Uani 1 1 d . . . . .
O4 O 0.6558(5) 0.4266(3) 0.8114(4) 0.0562(19) Uani 1 1 d . . . . .
O5 O 0.9097(9) 0.3079(5) 0.5631(9) 0.130(5) Uani 1 1 d . . . . .
O6 O 0.9696(9) 0.2729(6) 0.4448(7) 0.122(5) Uani 1 1 d . . . . .
O7 O 0.9864(11) 0.2272(7) 0.5839(10) 0.164(7) Uani 1 1 d . . . . .
F1 F 0.8220(10) 0.1870(6) 0.4551(13) 0.192(7) Uani 1 1 d . U . . .
F2 F 0.7497(11) 0.2590(6) 0.4470(11) 0.173(5) Uani 1 1 d . U . . .
F3 F 0.7778(13) 0.2230(7) 0.5618(9) 0.199(7) Uani 1 1 d . U . . .
C1 C 0.7441(7) 0.4435(3) 0.9469(6) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.7521(7) 0.4339(3) 1.0340(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6840(6) 0.3972(3) 1.0675(5) 0.0354(18) Uani 1 1 d . . . . .
C4 C 0.6167(7) 0.3702(3) 1.0129(6) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.6116(6) 0.3790(3) 0.9274(6) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.6729(7) 0.4189(4) 0.8909(6) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.7121(7) 0.5421(3) 1.1973(6) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.6404(7) 0.5802(3) 1.2037(6) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.6090(7) 0.4802(4) 1.2389(6) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.5953 0.4455 1.2492 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5398(8) 0.5168(4) 1.2469(7) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.4800 0.5068 1.2644 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8777(9) 0.3730(4) 1.2878(6) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.8289(9) 0.4031(5) 1.3449(6) 0.059(3) Uani 1 1 d . . . . .
C13 C 0.8696(10) 0.4514(5) 1.3520(7) 0.068(3) Uani 1 1 d . . . . .
C14 C 0.9403(9) 0.4528(5) 1.2977(8) 0.069(3) Uani 1 1 d . . . . .
C15 C 0.9463(8) 0.4032(4) 1.2567(6) 0.052(2) Uani 1 1 d . . . . .
C16 C 0.8553(12) 0.3201(5) 1.2680(8) 0.086(4) Uani 1 1 d . U . . .
H16A H 0.8765 0.3114 1.2129 0.130 Uiso 1 1 calc R U . . .
H16B H 0.7852 0.3148 1.2644 0.130 Uiso 1 1 calc R U . . .
H16C H 0.8890 0.2985 1.3132 0.130 Uiso 1 1 calc R U . . .
C17 C 0.7546(12) 0.3849(8) 1.3956(10) 0.118(7) Uani 1 1 d . U . . .
H17A H 0.7858 0.3663 1.4460 0.177 Uiso 1 1 calc R U . . .
H17B H 0.7097 0.3622 1.3604 0.177 Uiso 1 1 calc R U . . .
H17C H 0.7188 0.4140 1.4143 0.177 Uiso 1 1 calc R U . . .
C18 C 0.8434(16) 0.4962(8) 1.4045(10) 0.144(9) Uani 1 1 d . U . . .
H18A H 0.8474 0.5277 1.3717 0.217 Uiso 1 1 calc R U . . .
H18B H 0.8886 0.4981 1.4579 0.217 Uiso 1 1 calc R U . . .
H18C H 0.7772 0.4920 1.4180 0.217 Uiso 1 1 calc R U . . .
C19 C 1.0142(10) 0.4984(5) 1.2872(11) 0.091(5) Uani 1 1 d . . . . .
H19A H 0.9821 0.5310 1.2942 0.137 Uiso 1 1 calc R U . . .
H19B H 1.0345 0.4969 1.2300 0.137 Uiso 1 1 calc R U . . .
H19C H 1.0712 0.4952 1.3308 0.137 Uiso 1 1 calc R U . . .
C20 C 1.0142(10) 0.3900(6) 1.2012(12) 0.098(5) Uani 1 1 d . . . . .
H20A H 1.0753 0.3797 1.2353 0.147 Uiso 1 1 calc R U . . .
H20B H 1.0257 0.4194 1.1657 0.147 Uiso 1 1 calc R U . . .
H20C H 0.9887 0.3617 1.1642 0.147 Uiso 1 1 calc R U . . .
C31 C 0.8463(8) 0.6750(4) 1.0233(8) 0.059(3) Uani 1 1 d . . . . .
C21 C 0.4608(5) 0.3534(3) 0.6220(4) 0.052(4) Uani 0.669(3) 1 d G U P A 1
C22 C 0.4950(5) 0.3088(3) 0.6693(4) 0.051(4) Uani 0.669(3) 1 d G U P A 1
C23 C 0.5992(5) 0.3106(3) 0.6837(4) 0.060(5) Uani 0.669(3) 1 d G U P A 1
C24 C 0.6294(5) 0.3562(3) 0.6454(4) 0.060(5) Uani 0.669(3) 1 d G U P A 1
C25 C 0.5440(5) 0.3826(3) 0.6073(3) 0.057(5) Uani 0.669(3) 1 d G U P A 1
C26 C 0.3548(7) 0.3672(4) 0.5926(6) 0.068(5) Uani 0.669(3) 1 d G U P A 1
H26A H 0.3348 0.3534 0.5350 0.102 Uiso 0.669(3) 1 calc R U P A 1
H26B H 0.3477 0.4043 0.5914 0.102 Uiso 0.669(3) 1 calc R U P A 1
H26C H 0.3141 0.3527 0.6326 0.102 Uiso 0.669(3) 1 calc R U P A 1
C27 C 0.4316(8) 0.2670(4) 0.6989(7) 0.074(6) Uani 0.669(3) 1 d G U P A 1
H27A H 0.3668 0.2687 0.6657 0.111 Uiso 0.669(3) 1 calc R U P A 1
H27B H 0.4265 0.2716 0.7599 0.111 Uiso 0.669(3) 1 calc R U P A 1
H27C H 0.4606 0.2338 0.6902 0.111 Uiso 0.669(3) 1 calc R U P A 1
C28 C 0.6660(7) 0.2709(4) 0.7314(7) 0.087(8) Uani 0.669(3) 1 d G U P A 1
H28A H 0.7179 0.2881 0.7691 0.130 Uiso 0.669(3) 1 calc R U P A 1
H28B H 0.6943 0.2497 0.6899 0.130 Uiso 0.669(3) 1 calc R U P A 1
H28C H 0.6287 0.2494 0.7660 0.130 Uiso 0.669(3) 1 calc R U P A 1
C29 C 0.7341(7) 0.3735(4) 0.6453(6) 0.114(10) Uani 0.669(3) 1 d G U P A 1
H29A H 0.7588 0.3599 0.5944 0.172 Uiso 0.669(3) 1 calc R U P A 1
H29B H 0.7741 0.3609 0.6971 0.172 Uiso 0.669(3) 1 calc R U P A 1
H29C H 0.7366 0.4107 0.6442 0.172 Uiso 0.669(3) 1 calc R U P A 1
C30 C 0.5418(7) 0.4330(4) 0.5595(6) 0.074(6) Uani 0.669(3) 1 d G U P A 1
H30A H 0.4998 0.4570 0.5846 0.110 Uiso 0.669(3) 1 calc R U P A 1
H30B H 0.5167 0.4275 0.4989 0.110 Uiso 0.669(3) 1 calc R U P A 1
H30C H 0.6076 0.4469 0.5640 0.110 Uiso 0.669(3) 1 calc R U P A 1
C21' C 0.4885(5) 0.3790(3) 0.6072(4) 0.056(9) Uani 0.331(3) 1 d G U P A 2
C22' C 0.5156(5) 0.3312(3) 0.6450(3) 0.065(10) Uani 0.331(3) 1 d G U P A 2
C23' C 0.6187(5) 0.3300(3) 0.6644(4) 0.046(9) Uani 0.331(3) 1 d G U P A 2
C24' C 0.6553(6) 0.3771(4) 0.6387(5) 0.036(7) Uani 0.331(3) 1 d G U P A 2
C25' C 0.5748(6) 0.4074(4) 0.6033(4) 0.050(8) Uani 0.331(3) 1 d G U P A 2
C26' C 0.3860(7) 0.3966(4) 0.5766(6) 0.078(12) Uani 0.331(3) 1 d G U P A 2
H26D H 0.3744 0.3958 0.5138 0.117 Uiso 0.331(3) 1 calc R U P A 2
H26E H 0.3774 0.4314 0.5966 0.117 Uiso 0.331(3) 1 calc R U P A 2
H26F H 0.3399 0.3740 0.5997 0.117 Uiso 0.331(3) 1 calc R U P A 2
C27' C 0.4470(6) 0.2891(3) 0.6616(6) 0.12(2) Uani 0.331(3) 1 d G U P A 2
H27D H 0.4269 0.2937 0.7185 0.173 Uiso 0.331(3) 1 calc R U P A 2
H27E H 0.4796 0.2562 0.6593 0.173 Uiso 0.331(3) 1 calc R U P A 2
H27F H 0.3897 0.2901 0.6179 0.173 Uiso 0.331(3) 1 calc R U P A 2
C28' C 0.6788(7) 0.2864(4) 0.7053(6) 0.065(12) Uani 0.331(3) 1 d G U P A 2
H28D H 0.7236 0.2748 0.6664 0.097 Uiso 0.331(3) 1 calc R U P A 2
H28E H 0.6360 0.2583 0.7166 0.097 Uiso 0.331(3) 1 calc R U P A 2
H28F H 0.7158 0.2978 0.7594 0.097 Uiso 0.331(3) 1 calc R U P A 2
C29' C 0.7611(8) 0.3922(5) 0.6473(7) 0.095(16) Uani 0.331(3) 1 d G U P A 2
H29D H 0.7849 0.3882 0.5919 0.142 Uiso 0.331(3) 1 calc R U P A 2
H29E H 0.7989 0.3705 0.6901 0.142 Uiso 0.331(3) 1 calc R U P A 2
H29F H 0.7680 0.4279 0.6656 0.142 Uiso 0.331(3) 1 calc R U P A 2
C30' C 0.5801(8) 0.4604(5) 0.5678(7) 0.094(15) Uani 0.331(3) 1 d G U P A 2
H30D H 0.5945 0.4585 0.5086 0.141 Uiso 0.331(3) 1 calc R U P A 2
H30E H 0.6315 0.4795 0.6029 0.141 Uiso 0.331(3) 1 calc R U P A 2
H30F H 0.5179 0.4776 0.5688 0.141 Uiso 0.331(3) 1 calc R U P A 2
C32 C 0.9344(8) 0.6547(4) 1.0749(10) 0.068(3) Uani 1 1 d . . . . .
C33 C 0.9497(8) 0.6807(4) 1.1509(9) 0.069(3) Uani 1 1 d . . . . .
C34 C 0.8750(10) 0.7195(4) 1.1513(9) 0.073(4) Uani 1 1 d . . . . .
C35 C 0.8151(9) 0.7155(4) 1.0703(8) 0.064(3) Uani 1 1 d . . . . .
C36 C 0.8052(10) 0.6604(5) 0.9328(8) 0.075(3) Uani 1 1 d . . . . .
H36A H 0.7388 0.6733 0.9200 0.113 Uiso 1 1 calc R U . . .
H36B H 0.8049 0.6233 0.9272 0.113 Uiso 1 1 calc R U . . .
H36C H 0.8453 0.6752 0.8926 0.113 Uiso 1 1 calc R U . . .
C37 C 0.9940(10) 0.6140(5) 1.0420(13) 0.097(5) Uani 1 1 d . . . . .
H37A H 0.9967 0.6195 0.9808 0.145 Uiso 1 1 calc R U . . .
H37B H 0.9647 0.5807 1.0502 0.145 Uiso 1 1 calc R U . . .
H37C H 1.0597 0.6149 1.0734 0.145 Uiso 1 1 calc R U . . .
C38 C 1.0302(12) 0.6739(6) 1.2171(13) 0.112(6) Uani 1 1 d . . . . .
H38A H 1.0409 0.6374 1.2277 0.168 Uiso 1 1 calc R U . . .
H38B H 1.0162 0.6905 1.2698 0.168 Uiso 1 1 calc R U . . .
H38C H 1.0884 0.6890 1.1989 0.168 Uiso 1 1 calc R U . . .
C39 C 0.8628(16) 0.7574(6) 1.2170(12) 0.116(6) Uani 1 1 d . U . . .
H39A H 0.9177 0.7811 1.2227 0.174 Uiso 1 1 calc R U . . .
H39B H 0.8602 0.7403 1.2720 0.174 Uiso 1 1 calc R U . . .
H39C H 0.8025 0.7763 1.2004 0.174 Uiso 1 1 calc R U . . .
C40 C 0.7269(11) 0.7476(5) 1.0412(11) 0.090(4) Uani 1 1 d . . . . .
H40A H 0.6964 0.7359 0.9848 0.134 Uiso 1 1 calc R U . . .
H40B H 0.7463 0.7833 1.0373 0.134 Uiso 1 1 calc R U . . .
H40C H 0.6806 0.7446 1.0826 0.134 Uiso 1 1 calc R U . . .
C41 C 0.8179(11) 0.2291(7) 0.4989(10) 0.086(4) Uani 1 1 d . . . . .
O11 O 0.0944(18) 0.3773(8) 0.5047(18) 0.237(11) Uani 1 1 d D U . . .
C43 C -0.0015(19) 0.3966(7) 0.5200(15) 0.144(9) Uani 1 1 d D U . . .


_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 O2 2.107(6) . ?
Ir1 N1 2.118(7) . ?
Ir1 C12 2.118(9) . ?
Ir1 C14 2.128(11) . ?
Ir1 O1 2.143(6) . ?
Ir1 C11 2.149(9) . ?
Ir1 C15 2.151(10) . ?
Ir1 C13 2.161(10) . ?
Ir2 Ir2' 0.5350(17) . ?
Ir2 C22' 1.932(5) . ?
Ir2 O3 2.052(7) . ?
Ir2 C23' 2.105(5) . ?
Ir2 N2 2.111(7) 3_667 ?
Ir2 C24 2.137(6) . ?
Ir2 C25 2.144(6) . ?
Ir2 C23 2.147(6) . ?
Ir2 C22 2.163(7) . ?
Ir2 C21 2.166(6) . ?
Ir2 C21' 2.169(6) . ?
Ir2 O4 2.223(8) . ?
Ir2' O4 1.877(8) . ?
Ir2' C25 1.996(6) . ?
Ir2' C24 2.002(6) . ?
Ir2' N2 2.114(8) 3_667 ?
Ir2' C25' 2.129(7) . ?
Ir2' C24' 2.134(7) . ?
Ir2' C23' 2.154(6) . ?
Ir2' C21' 2.156(6) . ?
Ir2' C22' 2.166(6) . ?
Ir2' C21 2.348(7) . ?
Ir2' C23 2.349(7) . ?
Ir3 C31 2.136(11) . ?
Ir3 C32 2.162(12) . ?
Ir3 C33 2.181(11) . ?
Ir3 C35 2.191(10) . ?
Ir3 C34 2.198(11) . ?
Ir3 S1 2.248(2) . ?
Ir3 S2 2.254(3) . ?
S1 C7 1.722(10) . ?
S2 C8 1.708(10) . ?
S3 O5 1.406(12) . ?
S3 O7 1.450(14) . ?
S3 O6 1.458(11) . ?
S3 C41 1.790(17) . ?
Cl1 C1 1.733(9) . ?
Cl2 C4 1.719(9) . ?
N1 C7 1.343(11) . ?
N1 C9 1.357(12) . ?
N2 C10 1.357(13) . ?
N2 C8 1.368(12) . ?
N2 Ir2 2.111(7) 3_667 ?
N2 Ir2' 2.114(8) 3_667 ?
O1 C2 1.274(11) . ?
O2 C3 1.292(10) . ?
O3 C5 1.275(11) . ?
O4 C6 1.258(11) . ?
F1 C41 1.31(2) . ?
F2 C41 1.41(2) . ?
F3 C41 1.211(18) . ?
C1 C2 1.383(12) . ?
C1 C6 1.394(15) . ?
C2 C3 1.497(12) . ?
C3 C4 1.379(13) . ?
C4 C5 1.358(13) . ?
C5 C6 1.512(15) . ?
C7 C8 1.427(12) . ?
C9 C10 1.380(15) . ?
C11 C15 1.381(16) . ?
C11 C12 1.435(16) . ?
C11 C16 1.448(16) . ?
C12 C13 1.390(18) . ?
C12 C17 1.470(18) . ?
C13 C14 1.389(19) . ?
C13 C18 1.511(18) . ?
C14 C15 1.461(16) . ?
C14 C19 1.603(18) . ?
C15 C20 1.415(18) . ?
C31 C35 1.400(16) . ?
C31 C32 1.475(16) . ?
C31 C36 1.510(17) . ?
C21 C22 1.433(4) . ?
C21 C25 1.434(4) . ?
C21 C26 1.529(4) . ?
C22 C23 1.439(4) . ?
C22 C27 1.522(4) . ?
C23 C24 1.430(4) . ?
C23 C28 1.525(4) . ?
C24 C25 1.437(4) . ?
C24 C29 1.527(4) . ?
C25 C30 1.521(4) . ?
C21' C22' 1.418(4) . ?
C21' C25' 1.422(4) . ?
C21' C26' 1.516(4) . ?
C22' C23' 1.427(4) . ?
C22' C27' 1.509(4) . ?
C23' C24' 1.417(4) . ?
C23' C28' 1.510(4) . ?
C24' C25' 1.424(4) . ?
C24' C29' 1.515(4) . ?
C25' C30' 1.506(4) . ?
C32 C33 1.369(19) . ?
C32 C37 1.490(19) . ?
C33 C38 1.434(18) . ?
C33 C34 1.456(19) . ?
C34 C35 1.429(17) . ?
C34 C39 1.463(19) . ?
C35 C40 1.510(16) . ?
O11 C43 1.478(18) . ?

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
O2 Ir1 N1 83.9(3) . . ?
O2 Ir1 C12 105.8(4) . . ?
N1 Ir1 C12 110.3(4) . . ?
O2 Ir1 C14 158.4(4) . . ?
N1 Ir1 C14 117.0(4) . . ?
C12 Ir1 C14 63.4(5) . . ?
O2 Ir1 O1 74.8(2) . . ?
N1 Ir1 O1 87.5(2) . . ?
C12 Ir1 O1 162.2(4) . . ?
C14 Ir1 O1 109.5(4) . . ?
O2 Ir1 C11 95.5(3) . . ?
N1 Ir1 C11 148.2(4) . . ?
C12 Ir1 C11 39.3(4) . . ?
C14 Ir1 C11 64.1(4) . . ?
O1 Ir1 C11 123.2(3) . . ?
O2 Ir1 C15 119.1(3) . . ?
N1 Ir1 C15 156.9(4) . . ?
C12 Ir1 C15 64.6(4) . . ?
C14 Ir1 C15 39.9(4) . . ?
O1 Ir1 C15 99.2(3) . . ?
C11 Ir1 C15 37.5(4) . . ?
O2 Ir1 C13 141.3(4) . . ?
N1 Ir1 C13 96.4(4) . . ?
C12 Ir1 C13 37.9(5) . . ?
C14 Ir1 C13 37.8(5) . . ?
O1 Ir1 C13 143.9(5) . . ?
C11 Ir1 C13 64.6(4) . . ?
C15 Ir1 C13 65.4(4) . . ?
Ir2' Ir2 C22' 109.0(4) . . ?
Ir2' Ir2 O3 118.2(4) . . ?
C22' Ir2 O3 126.5(3) . . ?
Ir2' Ir2 C23' 88.0(4) . . ?
C22' Ir2 C23' 41.11(14) . . ?
O3 Ir2 C23' 115.6(3) . . ?
Ir2' Ir2 N2 83.0(4) . 3_667 ?
C22' Ir2 N2 121.9(3) . 3_667 ?
O3 Ir2 N2 88.5(3) . 3_667 ?
C23' Ir2 N2 155.6(3) . 3_667 ?
Ir2' Ir2 C24 68.3(4) . . ?
O3 Ir2 C24 130.5(3) . . ?
N2 Ir2 C24 139.0(3) 3_667 . ?
Ir2' Ir2 C25 66.9(4) . . ?
O3 Ir2 C25 168.0(3) . . ?
N2 Ir2 C25 103.2(3) 3_667 . ?
C24 Ir2 C25 39.23(13) . . ?
Ir2' Ir2 C23 105.7(4) . . ?
O3 Ir2 C23 102.6(3) . . ?
N2 Ir2 C23 159.8(3) 3_667 . ?
C24 Ir2 C23 39.00(13) . . ?
C25 Ir2 C23 65.4(2) . . ?
Ir2' Ir2 C22 129.6(4) . . ?
O3 Ir2 C22 106.5(3) . . ?
N2 Ir2 C22 121.8(3) 3_667 . ?
C24 Ir2 C22 65.3(2) . . ?
C25 Ir2 C22 65.0(2) . . ?
C23 Ir2 C22 38.99(14) . . ?
Ir2' Ir2 C21 103.4(4) . . ?
O3 Ir2 C21 138.4(3) . . ?
N2 Ir2 C21 95.2(3) 3_667 . ?
C24 Ir2 C21 65.5(2) . . ?
C25 Ir2 C21 38.86(12) . . ?
C23 Ir2 C21 65.3(2) . . ?
C22 Ir2 C21 38.65(13) . . ?
Ir2' Ir2 C21' 81.5(4) . . ?
C22' Ir2 C21' 39.94(14) . . ?
O3 Ir2 C21' 160.1(3) . . ?
C23' Ir2 C21' 65.2(2) . . ?
N2 Ir2 C21' 91.0(3) 3_667 . ?
Ir2' Ir2 O4 44.2(4) . . ?
C22' Ir2 O4 143.2(3) . . ?
O3 Ir2 O4 74.1(3) . . ?
C23' Ir2 O4 104.5(3) . . ?
N2 Ir2 O4 84.6(3) 3_667 . ?
C24 Ir2 O4 93.7(3) . . ?
C25 Ir2 O4 109.5(3) . . ?
C23 Ir2 O4 114.6(3) . . ?
C22 Ir2 O4 153.5(3) . . ?
C21 Ir2 O4 147.5(3) . . ?
C21' Ir2 O4 125.7(3) . . ?
Ir2 Ir2' O4 124.3(4) . . ?
Ir2 Ir2' C25 98.8(4) . . ?
O4 Ir2' C25 134.0(3) . . ?
Ir2 Ir2' C24 97.3(4) . . ?
O4 Ir2' C24 110.1(3) . . ?
C25 Ir2' C24 42.14(16) . . ?
Ir2 Ir2' N2 82.4(4) . 3_667 ?
O4 Ir2' N2 93.7(3) . 3_667 ?
C25 Ir2' N2 108.4(3) . 3_667 ?
C24 Ir2' N2 150.4(3) . 3_667 ?
Ir2 Ir2' C25' 120.5(5) . . ?
O4 Ir2' C25' 113.5(3) . . ?
N2 Ir2' C25' 108.2(3) 3_667 . ?
Ir2 Ir2' C24' 115.7(4) . . ?
O4 Ir2' C24' 97.2(3) . . ?
N2 Ir2' C24' 146.9(3) 3_667 . ?
C25' Ir2' C24' 39.02(14) . . ?
Ir2 Ir2' C23' 77.6(4) . . ?
O4 Ir2' C23' 116.1(3) . . ?
N2 Ir2' C23' 149.9(3) 3_667 . ?
C25' Ir2' C23' 64.8(2) . . ?
C24' Ir2' C23' 38.59(13) . . ?
Ir2 Ir2' C21' 84.3(4) . . ?
O4 Ir2' C21' 151.3(3) . . ?
N2 Ir2' C21' 91.3(3) 3_667 . ?
C25' Ir2' C21' 38.75(14) . . ?
C24' Ir2' C21' 65.1(2) . . ?
C23' Ir2' C21' 64.6(2) . . ?
Ir2 Ir2' C22' 57.5(4) . . ?
O4 Ir2' C22' 154.4(3) . . ?
N2 Ir2' C22' 111.4(3) 3_667 . ?
C25' Ir2' C22' 64.5(2) . . ?
C24' Ir2' C22' 64.7(2) . . ?
C23' Ir2' C22' 38.56(14) . . ?
C21' Ir2' C22' 38.31(14) . . ?
Ir2 Ir2' C21 63.8(4) . . ?
O4 Ir2' C21 171.4(3) . . ?
C25 Ir2' C21 37.46(14) . . ?
C24 Ir2' C21 64.1(2) . . ?
N2 Ir2' C21 90.0(3) 3_667 . ?
Ir2 Ir2' C23 61.6(4) . . ?
O4 Ir2' C23 120.5(3) . . ?
C25 Ir2' C23 63.9(2) . . ?
C24 Ir2' C23 37.31(14) . . ?
N2 Ir2' C23 139.8(3) 3_667 . ?
C21 Ir2' C23 59.4(2) . . ?
C31 Ir3 C32 40.2(4) . . ?
C31 Ir3 C33 64.7(5) . . ?
C32 Ir3 C33 36.7(5) . . ?
C31 Ir3 C35 37.7(4) . . ?
C32 Ir3 C35 63.8(4) . . ?
C33 Ir3 C35 63.6(4) . . ?
C31 Ir3 C34 64.6(5) . . ?
C32 Ir3 C34 63.7(5) . . ?
C33 Ir3 C34 38.8(5) . . ?
C35 Ir3 C34 38.0(4) . . ?
C31 Ir3 S1 122.3(3) . . ?
C32 Ir3 S1 100.3(3) . . ?
C33 Ir3 S1 111.6(3) . . ?
C35 Ir3 S1 160.0(4) . . ?
C34 Ir3 S1 147.6(4) . . ?
C31 Ir3 S2 126.3(3) . . ?
C32 Ir3 S2 166.4(3) . . ?
C33 Ir3 S2 146.7(4) . . ?
C35 Ir3 S2 104.7(3) . . ?
C34 Ir3 S2 112.3(4) . . ?
S1 Ir3 S2 89.23(9) . . ?
C7 S1 Ir3 105.3(3) . . ?
C8 S2 Ir3 104.4(3) . . ?
O5 S3 O7 112.6(10) . . ?
O5 S3 O6 108.9(9) . . ?
O7 S3 O6 117.0(8) . . ?
O5 S3 C41 106.3(8) . . ?
O7 S3 C41 102.6(10) . . ?
O6 S3 C41 108.7(8) . . ?
C7 N1 C9 118.5(8) . . ?
C7 N1 Ir1 122.8(6) . . ?
C9 N1 Ir1 118.5(6) . . ?
C10 N2 C8 117.9(8) . . ?
C10 N2 Ir2 122.5(7) . 3_667 ?
C8 N2 Ir2 119.3(6) . 3_667 ?
C10 N2 Ir2' 108.0(6) . 3_667 ?
C8 N2 Ir2' 133.9(6) . 3_667 ?
Ir2 N2 Ir2' 14.55(7) 3_667 3_667 ?
C2 O1 Ir1 116.6(5) . . ?
C3 O2 Ir1 118.3(5) . . ?
C5 O3 Ir2 121.6(6) . . ?
C5 O3 Ir2' 110.1(6) . . ?
Ir2 O3 Ir2' 11.56(8) . . ?
C6 O4 Ir2' 125.7(8) . . ?
C6 O4 Ir2 114.3(7) . . ?
Ir2' O4 Ir2 11.47(9) . . ?
C2 C1 C6 119.7(9) . . ?
C2 C1 Cl1 119.9(8) . . ?
C6 C1 Cl1 120.3(7) . . ?
O1 C2 C1 124.2(8) . . ?
O1 C2 C3 115.9(7) . . ?
C1 C2 C3 119.8(9) . . ?
O2 C3 C4 124.5(8) . . ?
O2 C3 C2 114.1(7) . . ?
C4 C3 C2 121.4(8) . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 Cl2 121.3(8) . . ?
C3 C4 Cl2 120.6(7) . . ?
O3 C5 C4 124.5(9) . . ?
O3 C5 C6 113.0(8) . . ?
C4 C5 C6 122.5(8) . . ?
O4 C6 C1 125.2(10) . . ?
O4 C6 C5 116.6(10) . . ?
C1 C6 C5 118.2(8) . . ?
N1 C7 C8 121.2(8) . . ?
N1 C7 S1 119.7(7) . . ?
C8 C7 S1 119.0(7) . . ?
N2 C8 C7 119.4(8) . . ?
N2 C8 S2 118.8(7) . . ?
C7 C8 S2 121.7(7) . . ?
N1 C9 C10 120.7(10) . . ?
N2 C10 C9 122.1(9) . . ?
C15 C11 C12 108.3(9) . . ?
C15 C11 C16 127.9(12) . . ?
C12 C11 C16 123.8(12) . . ?
C15 C11 Ir1 71.4(5) . . ?
C12 C11 Ir1 69.2(6) . . ?
C16 C11 Ir1 124.7(8) . . ?
C13 C12 C11 109.3(10) . . ?
C13 C12 C17 124.2(14) . . ?
C11 C12 C17 126.1(14) . . ?
C13 C12 Ir1 72.7(6) . . ?
C11 C12 Ir1 71.5(5) . . ?
C17 C12 Ir1 127.0(9) . . ?
C14 C13 C12 106.8(10) . . ?
C14 C13 C18 124.0(15) . . ?
C12 C13 C18 129.1(16) . . ?
C14 C13 Ir1 69.8(6) . . ?
C12 C13 Ir1 69.4(6) . . ?
C18 C13 Ir1 124.0(9) . . ?
C13 C14 C15 109.6(11) . . ?
C13 C14 C19 127.0(12) . . ?
C15 C14 C19 123.0(13) . . ?
C13 C14 Ir1 72.4(7) . . ?
C15 C14 Ir1 70.9(6) . . ?
C19 C14 Ir1 128.3(8) . . ?
C11 C15 C20 129.0(12) . . ?
C11 C15 C14 105.8(10) . . ?
C20 C15 C14 125.0(13) . . ?
C11 C15 Ir1 71.2(6) . . ?
C20 C15 Ir1 127.1(9) . . ?
C14 C15 Ir1 69.2(6) . . ?
C35 C31 C32 106.2(10) . . ?
C35 C31 C36 125.9(11) . . ?
C32 C31 C36 127.4(11) . . ?
C35 C31 Ir3 73.3(7) . . ?
C32 C31 Ir3 70.9(7) . . ?
C36 C31 Ir3 127.1(8) . . ?
C22 C21 C25 107.7 . . ?
C22 C21 C26 126.1 . . ?
C25 C21 C26 126.2 . . ?
C22 C21 Ir2 70.6(2) . . ?
C25 C21 Ir2 69.8(2) . . ?
C26 C21 Ir2 125.11(19) . . ?
C22 C21 Ir2' 80.4(2) . . ?
C25 C21 Ir2' 57.9(2) . . ?
C26 C21 Ir2' 126.36(19) . . ?
Ir2 C21 Ir2' 12.81(6) . . ?
C21 C22 C23 108.2 . . ?
C21 C22 C27 125.7 . . ?
C23 C22 C27 126.1 . . ?
C21 C22 Ir2 70.79(19) . . ?
C23 C22 Ir2 69.9(2) . . ?
C27 C22 Ir2 125.0(2) . . ?
C21 C22 Ir2' 65.81(18) . . ?
C23 C22 Ir2' 65.83(18) . . ?
C27 C22 Ir2' 134.32(18) . . ?
Ir2 C22 Ir2' 9.35(7) . . ?
C24 C23 C22 108.0 . . ?
C24 C23 C28 125.8 . . ?
C22 C23 C28 126.2 . . ?
C24 C23 Ir2 70.1(2) . . ?
C22 C23 Ir2 71.1(2) . . ?
C28 C23 Ir2 124.40(19) . . ?
C24 C23 Ir2' 58.0(2) . . ?
C22 C23 Ir2' 80.2(2) . . ?
C28 C23 Ir2' 126.43(19) . . ?
Ir2 C23 Ir2' 12.66(6) . . ?
C23 C24 C25 107.8 . . ?
C23 C24 C29 125.9 . . ?
C25 C24 C29 126.3 . . ?
C23 C24 Ir2' 84.6(3) . . ?
C25 C24 Ir2' 68.7(2) . . ?
C29 C24 Ir2' 112.8(3) . . ?
C23 C24 Ir2 70.9(2) . . ?
C25 C24 Ir2 70.66(19) . . ?
C29 C24 Ir2 124.0(2) . . ?
Ir2' C24 Ir2 14.37(7) . . ?
C21 C25 C24 108.3 . . ?
C21 C25 C30 125.8 . . ?
C24 C25 C30 125.9 . . ?
C21 C25 Ir2' 84.7(3) . . ?
C24 C25 Ir2' 69.1(2) . . ?
C30 C25 Ir2' 112.5(3) . . ?
C21 C25 Ir2 71.4(2) . . ?
C24 C25 Ir2 70.11(19) . . ?
C30 C25 Ir2 124.3(2) . . ?
Ir2' C25 Ir2 14.27(7) . . ?
C22' C21' C25' 107.7 . . ?
C22' C21' C26' 126.1 . . ?
C25' C21' C26' 126.3 . . ?
C22' C21' Ir2' 71.3(2) . . ?
C25' C21' Ir2' 69.6(2) . . ?
C26' C21' Ir2' 124.6(2) . . ?
C22' C21' Ir2 61.0(2) . . ?
C25' C21' Ir2 83.0(2) . . ?
C26' C21' Ir2 120.9(2) . . ?
Ir2' C21' Ir2 14.21(6) . . ?
C21' C22' C23' 108.2 . . ?
C21' C22' C27' 125.7 . . ?
C23' C22' C27' 126.1 . . ?
C21' C22' Ir2 79.1(2) . . ?
C23' C22' Ir2 76.0(2) . . ?
C27' C22' Ir2 111.6(3) . . ?
C21' C22' Ir2' 70.4(2) . . ?
C23' C22' Ir2' 70.2(2) . . ?
C27' C22' Ir2' 125.0(2) . . ?
Ir2 C22' Ir2' 13.50(7) . . ?
C24' C23' C22' 108.0 . . ?
C24' C23' C28' 125.7 . . ?
C22' C23' C28' 126.2 . . ?
C24' C23' Ir2 84.1(2) . . ?
C22' C23' Ir2 62.9(2) . . ?
C28' C23' Ir2 118.4(2) . . ?
C24' C23' Ir2' 69.9(2) . . ?
C22' C23' Ir2' 71.2(2) . . ?
C28' C23' Ir2' 124.5(2) . . ?
Ir2 C23' Ir2' 14.37(6) . . ?
C23' C24' C25' 107.8 . . ?
C23' C24' C29' 125.9 . . ?
C25' C24' C29' 126.3 . . ?
C23' C24' Ir2' 71.5(2) . . ?
C25' C24' Ir2' 70.3(2) . . ?
C29' C24' Ir2' 123.7(2) . . ?
C23' C24' Ir2 60.2(2) . . ?
C25' C24' Ir2 74.12(17) . . ?
C29' C24' Ir2 130.81(18) . . ?
Ir2' C24' Ir2 11.52(8) . . ?
C21' C25' C24' 108.4 . . ?
C21' C25' C30' 125.8 . . ?
C24' C25' C30' 125.9 . . ?
C21' C25' Ir2' 71.6(2) . . ?
C24' C25' Ir2' 70.6(2) . . ?
C30' C25' Ir2' 123.5(2) . . ?
C21' C25' Ir2 61.74(19) . . ?
C24' C25' Ir2 71.80(17) . . ?
C30' C25' Ir2 132.15(18) . . ?
Ir2' C25' Ir2 10.87(8) . . ?
C33 C32 C31 108.6(11) . . ?
C33 C32 C37 129.4(13) . . ?
C31 C32 C37 121.9(13) . . ?
C33 C32 Ir3 72.4(8) . . ?
C31 C32 Ir3 69.0(6) . . ?
C37 C32 Ir3 126.3(9) . . ?
C32 C33 C38 125.8(14) . . ?
C32 C33 C34 109.1(10) . . ?
C38 C33 C34 124.9(14) . . ?
C32 C33 Ir3 70.8(7) . . ?
C38 C33 Ir3 127.6(10) . . ?
C34 C33 Ir3 71.2(7) . . ?
C35 C34 C33 106.0(11) . . ?
C35 C34 C39 124.8(14) . . ?
C33 C34 C39 129.2(14) . . ?
C35 C34 Ir3 70.7(6) . . ?
C33 C34 Ir3 70.0(6) . . ?
C39 C34 Ir3 126.3(11) . . ?
C31 C35 C34 110.0(10) . . ?
C31 C35 C40 124.3(12) . . ?
C34 C35 C40 125.6(13) . . ?
C31 C35 Ir3 69.0(6) . . ?
C34 C35 Ir3 71.3(6) . . ?
C40 C35 Ir3 123.1(9) . . ?
F3 C41 F1 112.1(19) . . ?
F3 C41 F2 101.5(15) . . ?
F1 C41 F2 104.0(16) . . ?
F3 C41 S3 111.7(14) . . ?
F1 C41 S3 115.0(11) . . ?
F2 C41 S3 111.4(13) . . ?

_refine_diff_density_max         3.704
_refine_diff_density_min         -2.855
_refine_diff_density_rms         0.246

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex
_audit_block_doi                 10.5517/cc142s33
_database_code_depnum_ccdc_archive 'CCDC 1045354'
_audit_update_record             
;
2015-01-24 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H140 Cl4 F12 N6 O28 Rh6 S8'
_chemical_formula_weight         3129.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   29.239(4)
_cell_length_b                   15.984(2)
_cell_length_c                   29.109(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.880(2)
_cell_angle_gamma                90
_cell_volume                     12711(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             6344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43177
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13772
_reflns_number_gt                9763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 One of three pentamethylcyclopentadienyl ligands were 
 disordered and it was divided into two parts (68:32). 38 
 ISOR, 1 DELU and 8 DFIX instructions were used to restrain 
 anions, solvents and Cp* fragments so that there were 237 
 restraints in the data. Hydrogen of methanol and water 
 molecules could not be found and others were put in 
 calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1324P)²+312.2595P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13772
_refine_ls_number_parameters     801
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2833
_refine_ls_wR_factor_gt          0.2416
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.80830(3) -0.13670(5) 0.70779(3) 0.0450(2) Uani 1 1 d . . . . .
Rh2 Rh 1.05513(4) -0.15336(6) 0.94614(3) 0.0554(3) Uani 1 1 d . . . . .
Rh3 Rh 0.89314(2) 0.13972(4) 0.64289(2) 0.03031(19) Uani 1 1 d . . . . .
S1 S 0.85430(8) 0.03640(13) 0.67209(9) 0.0377(5) Uani 1 1 d . . . . .
S2 S 0.91969(9) 0.03206(14) 0.60337(8) 0.0404(5) Uani 1 1 d . . . . .
S3 S 0.89411(11) 0.2874(2) 0.85081(14) 0.0726(9) Uani 1 1 d . . . . .
S4 S 0.7294(2) 0.9605(3) 0.9179(2) 0.1159(17) Uani 1 1 d . . . . .
N1 N 0.8583(3) -0.1294(5) 0.6696(3) 0.0419(18) Uani 1 1 d . . . . .
N2 N 0.9152(3) -0.1326(5) 0.6103(3) 0.0455(19) Uani 1 1 d . . . . .
N3 N 0.9579(2) 0.1241(4) 0.7077(2) 0.0267(13) Uani 1 1 d . . . . .
O1 O 0.8547(2) -0.0603(4) 0.7660(3) 0.0426(15) Uani 1 1 d . . . . .
O2 O 0.8589(2) -0.2232(4) 0.7556(3) 0.0432(15) Uani 1 1 d . . . . .
O3 O 0.9943(3) -0.0727(4) 0.9094(2) 0.0461(16) Uani 1 1 d . . . . .
O4 O 1.0040(3) -0.2326(4) 0.8939(2) 0.0474(16) Uani 1 1 d . . . . .
O5 O 0.9386(4) 0.2433(7) 0.8699(5) 0.103(4) Uani 1 1 d . . . . .
O6 O 0.8698(4) 0.2964(9) 0.8847(4) 0.111(4) Uani 1 1 d . . . . .
O7 O 0.8624(4) 0.2659(8) 0.8033(4) 0.108(4) Uani 1 1 d . . . . .
O8 O 0.7294(9) 1.0460(11) 0.9066(7) 0.209(10) Uani 1 1 d . U . . .
O9 O 0.7726(8) 0.9307(17) 0.9505(8) 0.235(11) Uani 1 1 d . U . . .
O10 O 0.7009(9) 0.9168(10) 0.8759(6) 0.178(8) Uani 1 1 d . U . . .
Cl1 Cl 0.93050(11) -0.34523(16) 0.82266(11) 0.0600(7) Uani 1 1 d . . . . .
Cl2 Cl 0.91663(10) 0.04693(14) 0.84810(9) 0.0460(6) Uani 1 1 d . . . . .
F1 F 0.9429(4) 0.4237(6) 0.8857(3) 0.094(3) Uani 1 1 d . . . . .
F2 F 0.9363(4) 0.3955(7) 0.8123(3) 0.103(3) Uani 1 1 d . . . . .
F3 F 0.8729(4) 0.4427(6) 0.8267(4) 0.108(3) Uani 1 1 d . . . . .
F4 F 0.6873(7) 0.8855(12) 0.9694(6) 0.192(7) Uani 1 1 d . U . . .
F5 F 0.7136(9) 1.0013(12) 0.9925(8) 0.223(9) Uani 1 1 d . U . . .
F6 F 0.6471(7) 0.9835(19) 0.9268(9) 0.276(12) Uani 1 1 d D U . . .
C1 C 0.8897(3) -0.0976(5) 0.7988(3) 0.0370(19) Uani 1 1 d . . . . .
C2 C 0.8928(3) -0.1928(5) 0.7925(4) 0.0387(19) Uani 1 1 d . . . . .
C3 C 0.9300(3) -0.2371(6) 0.8269(3) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.9666(4) -0.1969(5) 0.8642(3) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.9618(4) -0.1026(6) 0.8715(3) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.9239(3) -0.0588(5) 0.8394(3) 0.0367(19) Uani 1 1 d . . . . .
C7 C 0.8725(3) -0.0573(5) 0.6552(3) 0.0388(19) Uani 1 1 d . . . . .
C8 C 0.9022(3) -0.0595(6) 0.6243(3) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.9019(4) -0.2044(6) 0.6280(4) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.9122 -0.2569 0.6199 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8739(4) -0.2021(6) 0.6575(4) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.8655 -0.2530 0.6694 0.064 Uiso 1 1 calc R U . . .
C11 C 1.0030(3) 0.1242(5) 0.7054(3) 0.0329(17) Uani 1 1 d . . . . .
H11 H 1.0063 0.1247 0.6740 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9557(3) 0.1236(6) 0.7534(3) 0.0354(18) Uani 1 1 d . . . . .
H12 H 0.9246 0.1229 0.7568 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7421(4) -0.1122(8) 0.6466(5) 0.064(3) Uani 1 1 d . . . . .
C14 C 0.7459(4) -0.1984(8) 0.6567(6) 0.071(4) Uani 1 1 d . . . . .
C15 C 0.7457(4) -0.2063(7) 0.7063(7) 0.083(5) Uani 1 1 d . . . . .
C16 C 0.7443(4) -0.1249(7) 0.7256(5) 0.059(3) Uani 1 1 d . . . . .
C17 C 0.7420(3) -0.0656(7) 0.6870(5) 0.059(3) Uani 1 1 d . . . . .
C18 C 0.7393(5) -0.0748(11) 0.5964(6) 0.093(5) Uani 1 1 d . . . . .
H18A H 0.7524 -0.1153 0.5789 0.139 Uiso 1 1 calc R U . . .
H18B H 0.7587 -0.0233 0.6020 0.139 Uiso 1 1 calc R U . . .
H18C H 0.7052 -0.0622 0.5766 0.139 Uiso 1 1 calc R U . . .
C19 C 0.7449(6) -0.2692(10) 0.6244(7) 0.109(7) Uani 1 1 d . U . . .
H19A H 0.7111 -0.2804 0.6029 0.164 Uiso 1 1 calc R U . . .
H19B H 0.7585 -0.3188 0.6443 0.164 Uiso 1 1 calc R U . . .
H19C H 0.7646 -0.2557 0.6042 0.164 Uiso 1 1 calc R U . . .
C20 C 0.7500(6) -0.2879(9) 0.7344(8) 0.103(6) Uani 1 1 d . . . . .
H20A H 0.7175 -0.3134 0.7258 0.154 Uiso 1 1 calc R U . . .
H20B H 0.7634 -0.2766 0.7698 0.154 Uiso 1 1 calc R U . . .
H20C H 0.7718 -0.3261 0.7256 0.154 Uiso 1 1 calc R U . . .
C21 C 0.7436(6) -0.1021(11) 0.7747(6) 0.088(5) Uani 1 1 d . . . . .
H21A H 0.7106 -0.0838 0.7715 0.132 Uiso 1 1 calc R U . . .
H21B H 0.7669 -0.0567 0.7886 0.132 Uiso 1 1 calc R U . . .
H21C H 0.7528 -0.1509 0.7964 0.132 Uiso 1 1 calc R U . . .
C22 C 0.7375(4) 0.0266(8) 0.6916(6) 0.075(4) Uani 1 1 d . . . . .
H22A H 0.7642 0.0467 0.7207 0.113 Uiso 1 1 calc R U . . .
H22B H 0.7061 0.0396 0.6948 0.113 Uiso 1 1 calc R U . . .
H22C H 0.7394 0.0542 0.6622 0.113 Uiso 1 1 calc R U . . .
C23 C 1.0925(7) -0.0996(11) 1.0171(4) 0.091(5) Uani 1 1 d D U . . .
C24 C 1.0522(6) -0.1500(9) 1.0193(4) 0.080(5) Uani 1 1 d D U . . .
C25 C 1.0591(6) -0.2312(8) 1.0072(4) 0.076(4) Uani 1 1 d . U . . .
C26 C 1.1038(6) -0.2356(9) 0.9978(5) 0.079(4) Uani 1 1 d . U . . .
C27 C 1.1258(6) -0.1520(11) 1.0052(5) 0.091(5) Uani 1 1 d . U . . .
C28 C 1.1029(7) -0.0107(9) 1.0305(4) 0.105(7) Uani 1 1 d . U . . .
H28A H 1.1238 0.0122 1.0137 0.158 Uiso 1 1 calc R U . . .
H28B H 1.1198 -0.0059 1.0662 0.158 Uiso 1 1 calc R U . . .
H28C H 1.0721 0.0207 1.0207 0.158 Uiso 1 1 calc R U . . .
C29 C 1.0089(7) -0.1181(10) 1.0316(5) 0.091(5) Uani 1 1 d . U . . .
H29A H 0.9787 -0.1438 1.0093 0.137 Uiso 1 1 calc R U . . .
H29B H 1.0066 -0.0572 1.0277 0.137 Uiso 1 1 calc R U . . .
H29C H 1.0134 -0.1328 1.0656 0.137 Uiso 1 1 calc R U . . .
C30 C 1.0271(7) -0.3037(9) 1.0031(5) 0.093(5) Uani 1 1 d . . . . .
H30A H 1.0369 -0.3327 1.0349 0.139 Uiso 1 1 calc R U . . .
H30B H 1.0300 -0.3421 0.9781 0.139 Uiso 1 1 calc R U . . .
H30C H 0.9931 -0.2849 0.9937 0.139 Uiso 1 1 calc R U . . .
C31 C 1.1266(7) -0.3125(13) 0.9853(8) 0.124(7) Uani 1 1 d . U . . .
H31A H 1.1008 -0.3495 0.9645 0.185 Uiso 1 1 calc R U . . .
H31B H 1.1457 -0.3419 1.0156 0.185 Uiso 1 1 calc R U . . .
H31C H 1.1482 -0.2963 0.9676 0.185 Uiso 1 1 calc R U . . .
C32 C 1.1727(6) -0.1287(14) 0.9978(6) 0.121(8) Uani 1 1 d . U . . .
H32A H 1.1775 -0.0681 1.0012 0.182 Uiso 1 1 calc R U . . .
H32B H 1.1707 -0.1458 0.9648 0.182 Uiso 1 1 calc R U . . .
H32C H 1.2003 -0.1572 1.0224 0.182 Uiso 1 1 calc R U . . .
C33 C 0.8669(2) 0.2176(3) 0.57813(19) 0.042(3) Uani 0.681(10) 1 d G U P A 1
C34 C 0.8271(2) 0.2017(4) 0.5938(2) 0.040(3) Uani 0.681(10) 1 d G U P A 1
C35 C 0.8388(2) 0.2354(4) 0.6417(2) 0.035(3) Uani 0.681(10) 1 d G U P A 1
C36 C 0.8860(2) 0.2722(3) 0.6556(2) 0.040(3) Uani 0.681(10) 1 d G U P A 1
C37 C 0.9033(2) 0.2612(3) 0.6163(2) 0.033(3) Uani 0.681(10) 1 d G U P A 1
C38 C 0.8700(3) 0.1927(5) 0.5294(3) 0.056(4) Uani 0.681(10) 1 d G U P A 1
H38A H 0.8609 0.2404 0.5068 0.083 Uiso 0.681(10) 1 calc R U P A 1
H38B H 0.8476 0.1460 0.5155 0.083 Uiso 0.681(10) 1 calc R U P A 1
H38C H 0.9035 0.1754 0.5342 0.083 Uiso 0.681(10) 1 calc R U P A 1
C39 C 0.7804(3) 0.1568(6) 0.5647(3) 0.064(5) Uani 0.681(10) 1 d G U P A 1
H39A H 0.7852 0.1256 0.5378 0.096 Uiso 0.681(10) 1 calc R U P A 1
H39B H 0.7540 0.1977 0.5512 0.096 Uiso 0.681(10) 1 calc R U P A 1
H39C H 0.7716 0.1179 0.5863 0.096 Uiso 0.681(10) 1 calc R U P A 1
C40 C 0.8069(3) 0.2326(6) 0.6725(3) 0.060(4) Uani 0.681(10) 1 d G U P A 1
H40A H 0.8262 0.2486 0.7063 0.090 Uiso 0.681(10) 1 calc R U P A 1
H40B H 0.7942 0.1758 0.6721 0.090 Uiso 0.681(10) 1 calc R U P A 1
H40C H 0.7795 0.2717 0.6589 0.090 Uiso 0.681(10) 1 calc R U P A 1
C41 C 0.9129(3) 0.3154(5) 0.7037(3) 0.066(5) Uani 0.681(10) 1 d G U P A 1
H41A H 0.9007 0.3727 0.7026 0.100 Uiso 0.681(10) 1 calc R U P A 1
H41B H 0.9480 0.3166 0.7093 0.100 Uiso 0.681(10) 1 calc R U P A 1
H41C H 0.9075 0.2848 0.7305 0.100 Uiso 0.681(10) 1 calc R U P A 1
C42 C 0.9519(3) 0.2907(5) 0.6153(4) 0.061(5) Uani 0.681(10) 1 d G U P A 1
H42A H 0.9726 0.2422 0.6160 0.092 Uiso 0.681(10) 1 calc R U P A 1
H42B H 0.9679 0.3261 0.6440 0.092 Uiso 0.681(10) 1 calc R U P A 1
H42C H 0.9466 0.3228 0.5852 0.092 Uiso 0.681(10) 1 calc R U P A 1
C33' C 0.8512(2) 0.2148(3) 0.57741(19) 0.042(3) Uani 0.319(10) 1 d G . P A 2
C34' C 0.83181(19) 0.2258(3) 0.6154(2) 0.030(6) Uani 0.319(10) 1 d G U P A 2
C35' C 0.8679(2) 0.2666(3) 0.6554(2) 0.040(3) Uani 0.319(10) 1 d G . P A 2
C36' C 0.9096(2) 0.2809(3) 0.6422(2) 0.039(7) Uani 0.319(10) 1 d G U P A 2
C37' C 0.8993(2) 0.2489(3) 0.5940(2) 0.037(7) Uani 0.319(10) 1 d G U P A 2
C38' C 0.8253(3) 0.1741(5) 0.5281(3) 0.061(10) Uani 0.319(10) 1 d G U P A 2
H38D H 0.8316 0.2064 0.5023 0.091 Uiso 0.319(10) 1 calc R U P A 2
H38E H 0.7900 0.1727 0.5215 0.091 Uiso 0.319(10) 1 calc R U P A 2
H38F H 0.8375 0.1170 0.5285 0.091 Uiso 0.319(10) 1 calc R U P A 2
C39' C 0.7817(3) 0.1987(6) 0.6135(3) 0.068(11) Uani 0.319(10) 1 d G U P A 2
H39D H 0.7583 0.2443 0.6001 0.102 Uiso 0.319(10) 1 calc R U P A 2
H39E H 0.7829 0.1850 0.6467 0.102 Uiso 0.319(10) 1 calc R U P A 2
H39F H 0.7713 0.1493 0.5924 0.102 Uiso 0.319(10) 1 calc R U P A 2
C40' C 0.8628(3) 0.2906(6) 0.7036(3) 0.077(13) Uani 0.319(10) 1 d G U P A 2
H40D H 0.8558 0.3505 0.7034 0.116 Uiso 0.319(10) 1 calc R U P A 2
H40E H 0.8934 0.2780 0.7307 0.116 Uiso 0.319(10) 1 calc R U P A 2
H40F H 0.8359 0.2587 0.7078 0.116 Uiso 0.319(10) 1 calc R U P A 2
C41' C 0.9566(3) 0.3227(6) 0.6738(4) 0.062(10) Uani 0.319(10) 1 d G U P A 2
H41D H 0.9844 0.2948 0.6691 0.093 Uiso 0.319(10) 1 calc R U P A 2
H41E H 0.9598 0.3188 0.7085 0.093 Uiso 0.319(10) 1 calc R U P A 2
H41F H 0.9560 0.3817 0.6644 0.093 Uiso 0.319(10) 1 calc R U P A 2
C42' C 0.9334(3) 0.2508(6) 0.5654(4) 0.070(11) Uani 0.319(10) 1 d G U P A 2
H42D H 0.9321 0.1968 0.5490 0.105 Uiso 0.319(10) 1 calc R U P A 2
H42E H 0.9669 0.2614 0.5879 0.105 Uiso 0.319(10) 1 calc R U P A 2
H42F H 0.9233 0.2953 0.5407 0.105 Uiso 0.319(10) 1 calc R U P A 2
C43 C 0.9118(5) 0.3933(9) 0.8440(4) 0.063(3) Uani 1 1 d . . . . .
C44 C 0.6923(6) 0.9638(12) 0.9526(6) 0.088(5) Uani 1 1 d D U . . .
C45 C 0.8531(9) 0.8176(13) 0.9012(7) 0.121(7) Uani 1 1 d D . . . .
H45A H 0.8355 0.8343 0.9228 0.182 Uiso 1 1 calc R U . . .
H45B H 0.8402 0.8488 0.8703 0.182 Uiso 1 1 calc R U . . .
H45C H 0.8880 0.8298 0.9174 0.182 Uiso 1 1 calc R U . . .
C46 C 0.8462(11) 0.7256(15) 0.8908(10) 0.180(14) Uani 1 1 d D . . . .
H46A H 0.8119 0.7092 0.8848 0.216 Uiso 1 1 calc R U . . .
H46B H 0.8542 0.7110 0.8615 0.216 Uiso 1 1 calc R U . . .
C47 C 0.8689(12) 0.5956(16) 0.9307(11) 0.172(11) Uani 1 1 d D U . . .
H47A H 0.8657 0.5749 0.8976 0.206 Uiso 1 1 calc R U . . .
H47B H 0.8378 0.5849 0.9359 0.206 Uiso 1 1 calc R U . . .
C48 C 0.9092(11) 0.5530(19) 0.9683(13) 0.193(15) Uani 1 1 d D . . . .
H48A H 0.9392 0.5594 0.9609 0.290 Uiso 1 1 calc R U . . .
H48B H 0.9014 0.4934 0.9686 0.290 Uiso 1 1 calc R U . . .
H48C H 0.9140 0.5774 1.0005 0.290 Uiso 1 1 calc R U . . .
O11 O 0.8794(8) 0.6829(15) 0.9343(8) 0.178(9) Uani 1 1 d D . . . .
C49 C 0.8561(12) 0.5489(18) 0.7136(8) 0.172(13) Uani 1 1 d . . . . .
O12 O 0.8503(8) 0.5944(10) 0.6701(8) 0.173(8) Uani 1 1 d . . . . .
C50 C 1.0000 0.9126(19) 0.7500 0.106(8) Uani 1 2 d DS T P . .
O13 O 0.9687(13) 0.8526(18) 0.7543(16) 0.175(15) Uani 0.5 1 d D U P . .
C51 C 0.9600(12) 0.5303(19) 0.6413(17) 0.217(15) Uani 1 1 d D U . . .
O14 O 0.9375(9) 0.6037(11) 0.6519(12) 0.241(11) Uani 1 1 d D U . . .
O15 O 0.9865(9) 0.6967(13) 0.7350(8) 0.090(7) Uani 0.5 1 d . . P . .


_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 C16 2.119(10) . ?
Rh1 C15 2.129(11) . ?
Rh1 N1 2.131(8) . ?
Rh1 O1 2.136(6) . ?
Rh1 O2 2.138(7) . ?
Rh1 C17 2.139(10) . ?
Rh1 C14 2.140(11) . ?
Rh1 C13 2.148(12) . ?
Rh2 C26 2.119(13) . ?
Rh2 O4 2.128(7) . ?
Rh2 C25 2.140(10) . ?
Rh2 N2 2.140(9) 2_756 ?
Rh2 C23 2.144(12) . ?
Rh2 O3 2.148(8) . ?
Rh2 C24 2.164(12) . ?
Rh2 C27 2.165(14) . ?
Rh3 C37 2.150(5) . ?
Rh3 N3 2.158(6) . ?
Rh3 C33 2.159(5) . ?
Rh3 C36 2.172(5) . ?
Rh3 C34' 2.174(5) . ?
Rh3 C34 2.188(5) . ?
Rh3 C35 2.196(5) . ?
Rh3 C33' 2.216(5) . ?
Rh3 C35' 2.232(5) . ?
Rh3 C37' 2.299(5) . ?
Rh3 C36' 2.308(5) . ?
Rh3 S1 2.330(2) . ?
S1 C7 1.719(9) . ?
S2 C8 1.731(11) . ?
S3 O7 1.405(11) . ?
S3 O5 1.408(11) . ?
S3 O6 1.415(12) . ?
S3 C43 1.801(15) . ?
S4 O9 1.367(19) . ?
S4 O10 1.397(15) . ?
S4 O8 1.405(15) . ?
S4 C44 1.729(19) . ?
N1 C10 1.341(13) . ?
N1 C7 1.341(12) . ?
N2 C8 1.336(11) . ?
N2 C9 1.369(15) . ?
N2 Rh2 2.140(8) 2_756 ?
N3 C11 1.346(10) . ?
N3 C12 1.354(10) . ?
O1 C1 1.271(12) . ?
O2 C2 1.271(11) . ?
O3 C5 1.268(11) . ?
O4 C4 1.263(12) . ?
Cl1 C3 1.734(10) . ?
Cl2 C6 1.734(9) . ?
F1 C43 1.323(15) . ?
F2 C43 1.355(15) . ?
F3 C43 1.329(15) . ?
F4 C44 1.37(2) . ?
F5 C44 1.26(2) . ?
F6 C44 1.304(15) . ?
C1 C6 1.393(13) . ?
C1 C2 1.539(12) . ?
C2 C3 1.383(14) . ?
C3 C4 1.380(13) . ?
C4 C5 1.535(13) . ?
C5 C6 1.362(14) . ?
C7 C8 1.457(14) . ?
C9 C10 1.382(17) . ?
C11 C12 1.366(12) 2_756 ?
C12 C11 1.366(12) 2_756 ?
C13 C17 1.394(19) . ?
C13 C14 1.404(18) . ?
C13 C18 1.55(2) . ?
C14 C15 1.45(2) . ?
C14 C19 1.466(19) . ?
C15 C16 1.423(18) . ?
C15 C20 1.520(19) . ?
C16 C17 1.452(18) . ?
C16 C21 1.48(2) . ?
C17 C22 1.490(16) . ?
C23 C27 1.42(3) . ?
C23 C24 1.449(14) . ?
C23 C28 1.48(2) . ?
C24 C25 1.38(2) . ?
C24 C29 1.52(2) . ?
C25 C26 1.43(2) . ?
C25 C30 1.468(18) . ?
C26 C27 1.46(2) . ?
C26 C31 1.50(3) . ?
C27 C32 1.51(2) . ?
C33 C37 1.417(3) . ?
C33 C34 1.418(3) . ?
C33 C38 1.507(3) . ?
C34 C35 1.417(3) . ?
C34 C39 1.507(3) . ?
C35 C36 1.417(3) . ?
C35 C40 1.507(3) . ?
C36 C37 1.418(3) . ?
C36 C41 1.507(3) . ?
C37 C42 1.507(3) . ?
C33' C37' 1.421(3) . ?
C33' C34' 1.421(3) . ?
C33' C38' 1.511(3) . ?
C34' C35' 1.421(3) . ?
C34' C39' 1.511(3) . ?
C35' C36' 1.421(3) . ?
C35' C40' 1.511(3) . ?
C36' C37' 1.421(3) . ?
C36' C41' 1.511(3) . ?
C37' C42' 1.511(3) . ?
C45 C46 1.501(17) . ?
C46 O11 1.462(18) . ?
C47 O11 1.423(17) . ?
C47 C48 1.460(18) . ?
C49 O12 1.42(3) . ?
C50 O13 1.362(19) . ?
C50 O13 1.362(19) 2_756 ?
C51 O14 1.432(18) . ?
O15 O15 0.94(4) 2_756 ?

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
C16 Rh1 C15 39.1(5) . . ?
C16 Rh1 N1 162.1(4) . . ?
C15 Rh1 N1 139.7(6) . . ?
C16 Rh1 O1 97.0(4) . . ?
C15 Rh1 O1 127.9(6) . . ?
N1 Rh1 O1 91.2(3) . . ?
C16 Rh1 O2 111.4(4) . . ?
C15 Rh1 O2 93.8(4) . . ?
N1 Rh1 O2 86.0(3) . . ?
O1 Rh1 O2 75.9(2) . . ?
C16 Rh1 C17 39.9(5) . . ?
C15 Rh1 C17 65.5(4) . . ?
N1 Rh1 C17 123.0(4) . . ?
O1 Rh1 C17 100.2(4) . . ?
O2 Rh1 C17 151.0(4) . . ?
C16 Rh1 C14 66.6(6) . . ?
C15 Rh1 C14 39.7(6) . . ?
N1 Rh1 C14 103.7(5) . . ?
O1 Rh1 C14 163.3(4) . . ?
O2 Rh1 C14 112.0(4) . . ?
C17 Rh1 C14 65.5(5) . . ?
C16 Rh1 C13 64.8(5) . . ?
C15 Rh1 C13 64.2(6) . . ?
N1 Rh1 C13 98.0(4) . . ?
O1 Rh1 C13 133.1(4) . . ?
O2 Rh1 C13 150.2(4) . . ?
C17 Rh1 C13 38.0(5) . . ?
C14 Rh1 C13 38.2(5) . . ?
C26 Rh2 O4 105.1(4) . . ?
C26 Rh2 C25 39.3(6) . . ?
O4 Rh2 C25 93.7(4) . . ?
C26 Rh2 N2 106.7(5) . 2_756 ?
O4 Rh2 N2 85.3(3) . 2_756 ?
C25 Rh2 N2 144.2(6) . 2_756 ?
C26 Rh2 C23 65.3(7) . . ?
O4 Rh2 C23 156.1(4) . . ?
C25 Rh2 C23 64.8(5) . . ?
N2 Rh2 C23 118.1(5) 2_756 . ?
C26 Rh2 O3 162.4(5) . . ?
O4 Rh2 O3 75.9(3) . . ?
C25 Rh2 O3 123.6(5) . . ?
N2 Rh2 O3 90.9(3) 2_756 . ?
C23 Rh2 O3 106.6(6) . . ?
C26 Rh2 C24 64.5(7) . . ?
O4 Rh2 C24 117.0(4) . . ?
C25 Rh2 C24 37.4(6) . . ?
N2 Rh2 C24 157.2(4) 2_756 . ?
C23 Rh2 C24 39.3(4) . . ?
O3 Rh2 C24 99.1(5) . . ?
C26 Rh2 C27 40.0(5) . . ?
O4 Rh2 C27 143.3(6) . . ?
C25 Rh2 C27 65.9(5) . . ?
N2 Rh2 C27 94.3(5) 2_756 . ?
C23 Rh2 C27 38.4(7) . . ?
O3 Rh2 C27 140.8(6) . . ?
C24 Rh2 C27 65.2(7) . . ?
C37 Rh3 N3 103.2(2) . . ?
C37 Rh3 C33 38.41(10) . . ?
N3 Rh3 C33 139.3(2) . . ?
C37 Rh3 C36 38.29(10) . . ?
N3 Rh3 C36 94.1(2) . . ?
C33 Rh3 C36 63.94(16) . . ?
N3 Rh3 C34' 138.3(2) . . ?
C37 Rh3 C34 63.84(15) . . ?
N3 Rh3 C34 156.7(2) . . ?
C33 Rh3 C34 38.05(10) . . ?
C36 Rh3 C34 63.47(16) . . ?
C37 Rh3 C35 63.70(16) . . ?
N3 Rh3 C35 119.9(2) . . ?
C33 Rh3 C35 63.55(16) . . ?
C36 Rh3 C35 37.87(10) . . ?
C34 Rh3 C35 37.73(10) . . ?
N3 Rh3 C33' 149.1(2) . . ?
C34' Rh3 C33' 37.77(10) . . ?
N3 Rh3 C35' 101.6(2) . . ?
C34' Rh3 C35' 37.61(10) . . ?
C33' Rh3 C35' 62.26(15) . . ?
N3 Rh3 C37' 113.0(2) . . ?
C34' Rh3 C37' 61.81(15) . . ?
C33' Rh3 C37' 36.64(9) . . ?
C35' Rh3 C37' 60.98(15) . . ?
N3 Rh3 C36' 90.0(2) . . ?
C34' Rh3 C36' 61.66(15) . . ?
C33' Rh3 C36' 61.06(15) . . ?
C35' Rh3 C36' 36.44(10) . . ?
C37' Rh3 C36' 35.94(9) . . ?
C37 Rh3 S1 156.84(16) . . ?
N3 Rh3 S1 89.38(18) . . ?
C33 Rh3 S1 131.26(17) . . ?
C36 Rh3 S1 122.65(18) . . ?
C34' Rh3 S1 97.90(16) . . ?
C34 Rh3 S1 97.31(17) . . ?
C35 Rh3 S1 93.19(17) . . ?
C33' Rh3 S1 120.37(17) . . ?
C35' Rh3 S1 110.59(17) . . ?
C37' Rh3 S1 156.87(17) . . ?
C36' Rh3 S1 145.69(17) . . ?
C7 S1 Rh3 105.8(3) . . ?
C8 S2 Rh3 104.9(3) . . ?
O7 S3 O5 117.3(8) . . ?
O7 S3 O6 113.0(8) . . ?
O5 S3 O6 113.5(8) . . ?
O7 S3 C43 103.7(7) . . ?
O5 S3 C43 104.6(7) . . ?
O6 S3 C43 102.5(8) . . ?
O9 S4 O10 123.3(17) . . ?
O9 S4 O8 115.1(16) . . ?
O10 S4 O8 109.4(12) . . ?
O9 S4 C44 102.7(12) . . ?
O10 S4 C44 102.9(12) . . ?
O8 S4 C44 99.2(14) . . ?
C10 N1 C7 119.3(9) . . ?
C10 N1 Rh1 116.8(7) . . ?
C7 N1 Rh1 123.8(6) . . ?
C8 N2 C9 117.9(9) . . ?
C8 N2 Rh2 127.3(7) . 2_756 ?
C9 N2 Rh2 114.0(6) . 2_756 ?
C11 N3 C12 116.1(7) . . ?
C11 N3 Rh3 121.8(5) . . ?
C12 N3 Rh3 121.7(5) . . ?
C1 O1 Rh1 116.2(5) . . ?
C2 O2 Rh1 117.0(6) . . ?
C5 O3 Rh2 115.9(6) . . ?
C4 O4 Rh2 115.9(6) . . ?
O1 C1 C6 124.8(8) . . ?
O1 C1 C2 116.2(8) . . ?
C6 C1 C2 119.0(9) . . ?
O2 C2 C3 126.3(8) . . ?
O2 C2 C1 114.6(8) . . ?
C3 C2 C1 119.0(8) . . ?
C4 C3 C2 121.4(9) . . ?
C4 C3 Cl1 119.8(8) . . ?
C2 C3 Cl1 118.8(7) . . ?
O4 C4 C3 124.5(9) . . ?
O4 C4 C5 116.7(8) . . ?
C3 C4 C5 118.8(9) . . ?
O3 C5 C6 125.3(9) . . ?
O3 C5 C4 114.5(9) . . ?
C6 C5 C4 120.2(8) . . ?
C5 C6 C1 121.1(8) . . ?
C5 C6 Cl2 120.9(7) . . ?
C1 C6 Cl2 118.0(8) . . ?
N1 C7 C8 119.5(8) . . ?
N1 C7 S1 119.8(7) . . ?
C8 C7 S1 120.7(7) . . ?
N2 C8 C7 120.4(9) . . ?
N2 C8 S2 118.7(8) . . ?
C7 C8 S2 120.8(6) . . ?
N2 C9 C10 121.5(9) . . ?
N1 C10 C9 121.3(10) . . ?
N3 C11 C12 122.0(7) . 2_756 ?
N3 C12 C11 121.9(7) . 2_756 ?
C17 C13 C14 111.7(13) . . ?
C17 C13 C18 125.0(12) . . ?
C14 C13 C18 123.3(14) . . ?
C17 C13 Rh1 70.7(7) . . ?
C14 C13 Rh1 70.6(7) . . ?
C18 C13 Rh1 125.5(8) . . ?
C13 C14 C15 105.5(12) . . ?
C13 C14 C19 129.8(17) . . ?
C15 C14 C19 124.4(15) . . ?
C13 C14 Rh1 71.2(7) . . ?
C15 C14 Rh1 69.7(6) . . ?
C19 C14 Rh1 128.2(10) . . ?
C16 C15 C14 108.9(12) . . ?
C16 C15 C20 125.5(18) . . ?
C14 C15 C20 125.5(15) . . ?
C16 C15 Rh1 70.1(6) . . ?
C14 C15 Rh1 70.5(7) . . ?
C20 C15 Rh1 122.1(9) . . ?
C15 C16 C17 106.9(13) . . ?
C15 C16 C21 128.1(14) . . ?
C17 C16 C21 125.0(12) . . ?
C15 C16 Rh1 70.8(7) . . ?
C17 C16 Rh1 70.8(6) . . ?
C21 C16 Rh1 125.1(9) . . ?
C13 C17 C16 106.9(10) . . ?
C13 C17 C22 129.0(13) . . ?
C16 C17 C22 123.9(13) . . ?
C13 C17 Rh1 71.4(7) . . ?
C16 C17 Rh1 69.3(6) . . ?
C22 C17 Rh1 126.9(7) . . ?
C27 C23 C24 108.8(15) . . ?
C27 C23 C28 122.6(15) . . ?
C24 C23 C28 128.2(19) . . ?
C27 C23 Rh2 71.6(8) . . ?
C24 C23 Rh2 71.1(7) . . ?
C28 C23 Rh2 128.8(9) . . ?
C25 C24 C23 108.4(16) . . ?
C25 C24 C29 125.9(12) . . ?
C23 C24 C29 125.6(15) . . ?
C25 C24 Rh2 70.4(7) . . ?
C23 C24 Rh2 69.6(7) . . ?
C29 C24 Rh2 124.6(9) . . ?
C24 C25 C26 108.9(12) . . ?
C24 C25 C30 128.1(16) . . ?
C26 C25 C30 123.0(15) . . ?
C24 C25 Rh2 72.3(6) . . ?
C26 C25 Rh2 69.6(6) . . ?
C30 C25 Rh2 123.2(9) . . ?
C25 C26 C27 108.0(16) . . ?
C25 C26 C31 126.9(14) . . ?
C27 C26 C31 125.0(17) . . ?
C25 C26 Rh2 71.2(7) . . ?
C27 C26 Rh2 71.7(8) . . ?
C31 C26 Rh2 125.4(11) . . ?
C23 C27 C26 105.8(15) . . ?
C23 C27 C32 128.9(16) . . ?
C26 C27 C32 125(2) . . ?
C23 C27 Rh2 69.9(8) . . ?
C26 C27 Rh2 68.3(7) . . ?
C32 C27 Rh2 123.2(10) . . ?
C37 C33 C34 108.0 . . ?
C37 C33 C38 126.0 . . ?
C34 C33 C38 126.0 . . ?
C37 C33 Rh3 70.42(19) . . ?
C34 C33 Rh3 72.07(19) . . ?
C38 C33 Rh3 123.16(18) . . ?
C35 C34 C33 108.0 . . ?
C35 C34 C39 126.0 . . ?
C33 C34 C39 126.0 . . ?
C35 C34 Rh3 71.43(18) . . ?
C33 C34 Rh3 69.88(18) . . ?
C39 C34 Rh3 124.29(18) . . ?
C36 C35 C34 108.0 . . ?
C36 C35 C40 126.0 . . ?
C34 C35 C40 126.0 . . ?
C36 C35 Rh3 70.17(19) . . ?
C34 C35 Rh3 70.84(18) . . ?
C40 C35 Rh3 124.60(17) . . ?
C35 C36 C37 108.0 . . ?
C35 C36 C41 126.0 . . ?
C37 C36 C41 126.0 . . ?
C35 C36 Rh3 71.97(19) . . ?
C37 C36 Rh3 69.99(18) . . ?
C41 C36 Rh3 123.67(17) . . ?
C33 C37 C36 108.0 . . ?
C33 C37 C42 126.0 . . ?
C36 C37 C42 126.0 . . ?
C33 C37 Rh3 71.17(19) . . ?
C36 C37 Rh3 71.72(18) . . ?
C42 C37 Rh3 122.77(18) . . ?
C37' C33' C34' 108.0 . . ?
C37' C33' C38' 126.0 . . ?
C34' C33' C38' 126.0 . . ?
C37' C33' Rh3 74.84(19) . . ?
C34' C33' Rh3 69.49(18) . . ?
C38' C33' Rh3 121.36(18) . . ?
C33' C34' C35' 108.0 . . ?
C33' C34' C39' 126.0 . . ?
C35' C34' C39' 126.0 . . ?
C33' C34' Rh3 72.74(18) . . ?
C35' C34' Rh3 73.42(19) . . ?
C39' C34' Rh3 119.68(18) . . ?
C36' C35' C34' 108.0 . . ?
C36' C35' C40' 126.0 . . ?
C34' C35' C40' 126.0 . . ?
C36' C35' Rh3 74.70(18) . . ?
C34' C35' Rh3 68.96(18) . . ?
C40' C35' Rh3 121.99(17) . . ?
C37' C36' C35' 108.0 . . ?
C37' C36' C41' 126.0 . . ?
C35' C36' C41' 126.0 . . ?
C37' C36' Rh3 71.66(17) . . ?
C35' C36' Rh3 68.86(17) . . ?
C41' C36' Rh3 125.05(16) . . ?
C33' C37' C36' 108.0 . . ?
C33' C37' C42' 126.0 . . ?
C36' C37' C42' 126.0 . . ?
C33' C37' Rh3 68.52(18) . . ?
C36' C37' Rh3 72.40(17) . . ?
C42' C37' Rh3 124.66(16) . . ?
F1 C43 F3 110.2(12) . . ?
F1 C43 F2 105.0(11) . . ?
F3 C43 F2 108.4(11) . . ?
F1 C43 S3 112.0(9) . . ?
F3 C43 S3 111.0(10) . . ?
F2 C43 S3 110.0(10) . . ?
F5 C44 F6 119(2) . . ?
F5 C44 F4 100.8(16) . . ?
F6 C44 F4 102(2) . . ?
F5 C44 S4 110.3(18) . . ?
F6 C44 S4 112.9(15) . . ?
F4 C44 S4 110.6(14) . . ?
O11 C46 C45 106(2) . . ?
O11 C47 C48 108(3) . . ?
C47 O11 C46 110(2) . . ?
O13 C50 O13 90(3) . 2_756 ?

_refine_diff_density_max         2.978
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.203

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex
_audit_block_doi                 10.5517/cc142s44
_database_code_depnum_ccdc_archive 'CCDC 1045355'
_audit_update_record             
;
2015-01-24 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H75 Ag F3 N6 O6 Rh3 S7'
_chemical_formula_weight         1578.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   25.2150(14)
_cell_length_b                   16.4859(10)
_cell_length_c                   28.9810(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12047.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9570
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             6384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.432
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57878
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         26.602
_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 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12532
_reflns_number_gt                7434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 3 ISOR and 2 DFIX instructions were used to restrain Cp* 
 fragments so that there were 20 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0971P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12532
_refine_ls_number_parameters     538
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.003 -0.020 -0.010 4292.3 1851.8
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 anion and solvents (one triflate anion, two diethyl ether 
 and one methanol molecules) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;

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
Ag1 Ag 0.51851(2) 0.88361(3) 0.17603(2) 0.05797(17) Uani 1 1 d . . . . .
Rh1 Rh 0.52555(2) 0.90075(3) 0.00815(2) 0.04701(15) Uani 1 1 d . . . . .
Rh2 Rh 0.31252(2) 0.79456(3) 0.16361(2) 0.05347(16) Uani 1 1 d . . . . .
Rh3 Rh 0.27469(2) 0.86801(3) 0.27340(2) 0.04035(14) Uani 1 1 d . . . . .
N1 N 0.6095(2) 1.1104(4) 0.07405(19) 0.0586(15) Uani 1 1 d . . . . .
N2 N 0.56172(19) 1.0175(3) 0.14393(16) 0.0429(12) Uani 1 1 d . . . . .
N3 N 0.44884(19) 0.9623(3) 0.19639(17) 0.0407(11) Uani 1 1 d . . . . .
N4 N 0.35487(19) 1.0477(3) 0.21138(17) 0.0427(12) Uani 1 1 d . . . . .
N5 N 0.4397(2) 0.7719(3) 0.3019(2) 0.0522(13) Uani 1 1 d . . . . .
N6 N 0.3824(2) 0.6511(3) 0.2580(2) 0.0652(16) Uani 1 1 d . . . . .
S1 S 0.55876(7) 1.03504(10) 0.00567(5) 0.0462(4) Uani 1 1 d . . . . .
S2 S 0.50565(7) 0.92940(11) 0.08624(5) 0.0520(4) Uani 1 1 d . . . . .
S3 S 0.40245(7) 0.82459(10) 0.17609(7) 0.0584(5) Uani 1 1 d . . . . .
S4 S 0.29275(6) 0.92042(9) 0.19731(6) 0.0442(4) Uani 1 1 d . . . . .
S5 S 0.36208(6) 0.87896(9) 0.29863(6) 0.0463(4) Uani 1 1 d . . . . .
S6 S 0.29827(6) 0.74272(9) 0.24036(6) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.5750(3) 1.0518(4) 0.0644(2) 0.0440(14) Uani 1 1 d . . . . .
C2 C 0.5506(2) 1.0049(4) 0.0991(2) 0.0431(14) Uani 1 1 d . . . . .
C3 C 0.5957(2) 1.0783(4) 0.1522(2) 0.0519(16) Uani 1 1 d . . . . .
H3 H 0.6035 1.0912 0.1834 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6194(3) 1.1220(4) 0.1191(3) 0.0616(19) Uani 1 1 d . . . . .
H4 H 0.6442 1.1627 0.1279 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4016(2) 0.9258(4) 0.1919(2) 0.0406(13) Uani 1 1 d . . . . .
C6 C 0.3551(2) 0.9693(3) 0.1996(2) 0.0380(13) Uani 1 1 d . . . . .
C7 C 0.4032(3) 1.0829(4) 0.2140(2) 0.0468(15) Uani 1 1 d . . . . .
H7 H 0.4052 1.1392 0.2209 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4493(2) 1.0412(4) 0.2073(2) 0.0428(14) Uani 1 1 d . . . . .
H8 H 0.4822 1.0686 0.2104 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3892(3) 0.7843(4) 0.2874(2) 0.0486(15) Uani 1 1 d . . . . .
C10 C 0.3613(2) 0.7225(3) 0.2645(2) 0.0455(15) Uani 1 1 d . . . . .
C11 C 0.4306(3) 0.6383(5) 0.2744(3) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.4459 0.5860 0.2714 0.088 Uiso 1 1 calc R U . . .
C12 C 0.4589(3) 0.6975(4) 0.2956(3) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.4936 0.6855 0.3063 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5142(3) 0.7766(4) -0.0195(2) 0.064(2) Uani 1 1 d . . . . .
C14 C 0.5443(3) 0.8248(4) -0.0516(2) 0.0592(18) Uani 1 1 d . . . . .
C15 C 0.5911(3) 0.8502(5) -0.0301(3) 0.071(2) Uani 1 1 d . . . . .
C16 C 0.5911(4) 0.8197(5) 0.0159(3) 0.076(2) Uani 1 1 d . . . . .
C17 C 0.5434(4) 0.7734(5) 0.0221(3) 0.084(3) Uani 1 1 d . . . . .
C18 C 0.4636(4) 0.7356(6) -0.0283(4) 0.099(3) Uani 1 1 d . . . . .
H18A H 0.4655 0.6797 -0.0169 0.149 Uiso 1 1 calc R U . . .
H18B H 0.4565 0.7351 -0.0616 0.149 Uiso 1 1 calc R U . . .
H18C H 0.4350 0.7645 -0.0123 0.149 Uiso 1 1 calc R U . . .
C19 C 0.5308(4) 0.8351(5) -0.1021(2) 0.085(3) Uani 1 1 d . . . . .
H19A H 0.5410 0.8896 -0.1123 0.127 Uiso 1 1 calc R U . . .
H19B H 0.4926 0.8277 -0.1065 0.127 Uiso 1 1 calc R U . . .
H19C H 0.5501 0.7946 -0.1204 0.127 Uiso 1 1 calc R U . . .
C20 C 0.6339(4) 0.9003(7) -0.0534(4) 0.111(4) Uani 1 1 d . . . . .
H20A H 0.6454 0.9436 -0.0326 0.166 Uiso 1 1 calc R U . . .
H20B H 0.6196 0.9242 -0.0818 0.166 Uiso 1 1 calc R U . . .
H20C H 0.6641 0.8654 -0.0610 0.166 Uiso 1 1 calc R U . . .
C21 C 0.6340(4) 0.8269(7) 0.0512(4) 0.119(4) Uani 1 1 d . . . . .
H21A H 0.6529 0.7751 0.0537 0.179 Uiso 1 1 calc R U . . .
H21B H 0.6183 0.8407 0.0811 0.179 Uiso 1 1 calc R U . . .
H21C H 0.6589 0.8695 0.0419 0.179 Uiso 1 1 calc R U . . .
C22 C 0.5294(5) 0.7245(6) 0.0646(3) 0.110(4) Uani 1 1 d . . . . .
H22A H 0.5253 0.6673 0.0562 0.165 Uiso 1 1 calc R U . . .
H22B H 0.4960 0.7447 0.0777 0.165 Uiso 1 1 calc R U . . .
H22C H 0.5577 0.7299 0.0875 0.165 Uiso 1 1 calc R U . . .
C23 C 0.3125(4) 0.7981(6) 0.0894(3) 0.080(3) Uani 1 1 d . . . . .
C24 C 0.3262(4) 0.7164(7) 0.1051(4) 0.105(4) Uani 1 1 d D . . . .
C25 C 0.2788(5) 0.6901(5) 0.1295(3) 0.081(3) Uani 1 1 d D . . . .
C26 C 0.2418(5) 0.7522(8) 0.1277(4) 0.104(3) Uani 1 1 d D . . . .
C27 C 0.2592(5) 0.8142(7) 0.1030(4) 0.100(3) Uani 1 1 d D . . . .
C28 C 0.3430(6) 0.8569(9) 0.0596(4) 0.168(6) Uani 1 1 d . U . . .
H28A H 0.3791 0.8627 0.0717 0.251 Uiso 1 1 calc R U . . .
H28B H 0.3252 0.9098 0.0600 0.251 Uiso 1 1 calc R U . . .
H28C H 0.3445 0.8364 0.0279 0.251 Uiso 1 1 calc R U . . .
C29 C 0.3786(7) 0.6742(12) 0.0947(5) 0.197(8) Uani 1 1 d . . . . .
H29A H 0.3815 0.6647 0.0614 0.296 Uiso 1 1 calc R U . . .
H29B H 0.3799 0.6222 0.1111 0.296 Uiso 1 1 calc R U . . .
H29C H 0.4080 0.7086 0.1049 0.296 Uiso 1 1 calc R U . . .
C30 C 0.2734(7) 0.6061(6) 0.1494(4) 0.152(6) Uani 1 1 d . U . . .
H30A H 0.2547 0.6091 0.1790 0.228 Uiso 1 1 calc R U . . .
H30B H 0.3088 0.5828 0.1542 0.228 Uiso 1 1 calc R U . . .
H30C H 0.2533 0.5719 0.1280 0.228 Uiso 1 1 calc R U . . .
C31 C 0.1839(5) 0.7390(11) 0.1475(5) 0.171(7) Uani 1 1 d . U . . .
H31A H 0.1766 0.7800 0.1711 0.257 Uiso 1 1 calc R U . . .
H31B H 0.1813 0.6848 0.1611 0.257 Uiso 1 1 calc R U . . .
H31C H 0.1581 0.7441 0.1224 0.257 Uiso 1 1 calc R U . . .
C32 C 0.2297(7) 0.8875(9) 0.0917(5) 0.171(7) Uani 1 1 d . . . . .
H32A H 0.2139 0.8819 0.0610 0.256 Uiso 1 1 calc R U . . .
H32B H 0.2537 0.9342 0.0920 0.256 Uiso 1 1 calc R U . . .
H32C H 0.2015 0.8957 0.1146 0.256 Uiso 1 1 calc R U . . .
C33 C 0.2247(2) 0.9637(4) 0.3008(2) 0.0470(15) Uani 1 1 d . . . . .
C34 C 0.1915(3) 0.9096(4) 0.2749(2) 0.0525(17) Uani 1 1 d . . . . .
C35 C 0.1946(2) 0.8327(4) 0.2946(2) 0.0451(15) Uani 1 1 d . . . . .
C36 C 0.2298(3) 0.8373(4) 0.3335(2) 0.0525(16) Uani 1 1 d . . . . .
C37 C 0.2464(3) 0.9198(4) 0.3379(2) 0.0504(16) Uani 1 1 d . . . . .
C38 C 0.2332(3) 1.0532(4) 0.2922(3) 0.067(2) Uani 1 1 d . . . . .
H38A H 0.2067 1.0845 0.3093 0.101 Uiso 1 1 calc R U . . .
H38B H 0.2297 1.0645 0.2591 0.101 Uiso 1 1 calc R U . . .
H38C H 0.2688 1.0687 0.3025 0.101 Uiso 1 1 calc R U . . .
C39 C 0.1575(3) 0.9335(4) 0.2344(3) 0.0635(19) Uani 1 1 d . . . . .
H39A H 0.1265 0.9637 0.2455 0.095 Uiso 1 1 calc R U . . .
H39B H 0.1456 0.8846 0.2182 0.095 Uiso 1 1 calc R U . . .
H39C H 0.1781 0.9676 0.2134 0.095 Uiso 1 1 calc R U . . .
C40 C 0.1654(3) 0.7590(4) 0.2794(3) 0.0590(18) Uani 1 1 d . . . . .
H40A H 0.1338 0.7517 0.2986 0.088 Uiso 1 1 calc R U . . .
H40B H 0.1884 0.7114 0.2825 0.088 Uiso 1 1 calc R U . . .
H40C H 0.1547 0.7652 0.2471 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2419(4) 0.7707(5) 0.3678(3) 0.081(3) Uani 1 1 d . . . . .
H41A H 0.2782 0.7772 0.3793 0.122 Uiso 1 1 calc R U . . .
H41B H 0.2384 0.7178 0.3526 0.122 Uiso 1 1 calc R U . . .
H41C H 0.2169 0.7739 0.3936 0.122 Uiso 1 1 calc R U . . .
C42 C 0.2778(3) 0.9553(5) 0.3775(3) 0.072(2) Uani 1 1 d . . . . .
H42A H 0.2859 1.0123 0.3710 0.108 Uiso 1 1 calc R U . . .
H42B H 0.3110 0.9249 0.3812 0.108 Uiso 1 1 calc R U . . .
H42C H 0.2570 0.9515 0.4060 0.108 Uiso 1 1 calc R U . . .


_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
Ag1 N5 2.215(5) 3_655 ?
Ag1 N3 2.263(5) . ?
Ag1 N2 2.631(5) . ?
Ag1 S2 2.7288(16) . ?
Rh1 C16 2.137(8) . ?
Rh1 C15 2.159(7) . ?
Rh1 C17 2.184(8) . ?
Rh1 C14 2.188(6) . ?
Rh1 C13 2.216(7) . ?
Rh1 S2 2.3656(16) . ?
Rh1 S1 2.3681(16) . ?
Rh1 S1 2.4084(18) 5_675 ?
Rh2 C23 2.152(8) . ?
Rh2 C24 2.157(8) . ?
Rh2 C25 2.161(7) . ?
Rh2 C26 2.180(10) . ?
Rh2 C27 2.236(11) . ?
Rh2 S4 2.3468(17) . ?
Rh2 S3 2.3491(19) . ?
Rh2 S6 2.4097(17) . ?
Rh3 C36 2.139(6) . ?
Rh3 C33 2.170(6) . ?
Rh3 C37 2.176(6) . ?
Rh3 C35 2.191(6) . ?
Rh3 C34 2.207(6) . ?
Rh3 S5 2.3286(16) . ?
Rh3 S6 2.3530(16) . ?
Rh3 S4 2.4117(17) . ?
N1 C1 1.330(8) . ?
N1 C4 1.344(9) . ?
N2 C3 1.341(8) . ?
N2 C2 1.344(7) . ?
N3 C8 1.338(7) . ?
N3 C5 1.342(7) . ?
N4 C6 1.337(7) . ?
N4 C7 1.353(8) . ?
N5 C12 1.331(8) . ?
N5 C9 1.359(8) . ?
N5 Ag1 2.215(5) 3_655 ?
N6 C10 1.307(8) . ?
N6 C11 1.322(9) . ?
S1 C1 1.772(6) . ?
S1 Rh1 2.4082(18) 5_675 ?
S2 C2 1.725(6) . ?
S3 C5 1.730(6) . ?
S4 C6 1.768(6) . ?
S5 C9 1.734(7) . ?
S6 C10 1.768(6) . ?
C1 C2 1.411(9) . ?
C3 C4 1.340(10) . ?
C5 C6 1.391(8) . ?
C7 C8 1.364(8) . ?
C9 C10 1.405(8) . ?
C11 C12 1.355(10) . ?
C13 C17 1.413(11) . ?
C13 C14 1.439(11) . ?
C13 C18 1.468(11) . ?
C14 C15 1.398(11) . ?
C14 C19 1.515(10) . ?
C15 C16 1.424(11) . ?
C15 C20 1.516(12) . ?
C16 C17 1.435(13) . ?
C16 C21 1.495(11) . ?
C17 C22 1.515(12) . ?
C23 C27 1.426(15) . ?
C23 C24 1.464(14) . ?
C23 C28 1.507(13) . ?
C24 C25 1.454(12) . ?
C24 C29 1.524(16) . ?
C25 C26 1.386(14) . ?
C25 C30 1.505(13) . ?
C26 C27 1.323(12) . ?
C26 C31 1.582(16) . ?
C27 C32 1.457(17) . ?
C33 C37 1.408(9) . ?
C33 C34 1.435(9) . ?
C33 C38 1.512(9) . ?
C34 C35 1.393(9) . ?
C34 C39 1.505(10) . ?
C35 C36 1.438(9) . ?
C35 C40 1.487(9) . ?
C36 C37 1.429(9) . ?
C36 C41 1.510(10) . ?
C37 C42 1.513(10) . ?

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
N5 Ag1 N3 140.41(18) 3_655 . ?
N5 Ag1 N2 127.04(17) 3_655 . ?
N3 Ag1 N2 86.14(16) . . ?
N5 Ag1 S2 124.15(15) 3_655 . ?
N3 Ag1 S2 89.87(13) . . ?
N2 Ag1 S2 58.67(11) . . ?
C16 Rh1 C15 38.7(3) . . ?
C16 Rh1 C17 38.8(3) . . ?
C15 Rh1 C17 64.3(4) . . ?
C16 Rh1 C14 63.7(3) . . ?
C15 Rh1 C14 37.5(3) . . ?
C17 Rh1 C14 63.4(3) . . ?
C16 Rh1 C13 63.9(3) . . ?
C15 Rh1 C13 63.7(3) . . ?
C17 Rh1 C13 37.5(3) . . ?
C14 Rh1 C13 38.1(3) . . ?
C16 Rh1 S2 100.9(2) . . ?
C15 Rh1 S2 137.0(2) . . ?
C17 Rh1 S2 93.4(2) . . ?
C14 Rh1 S2 156.5(2) . . ?
C13 Rh1 S2 120.2(2) . . ?
C16 Rh1 S1 108.3(3) . . ?
C15 Rh1 S1 94.3(2) . . ?
C17 Rh1 S1 146.2(3) . . ?
C14 Rh1 S1 115.7(2) . . ?
C13 Rh1 S1 153.9(2) . . ?
S2 Rh1 S1 85.26(6) . . ?
C16 Rh1 S1 167.1(2) . 5_675 ?
C15 Rh1 S1 139.5(2) . 5_675 ?
C17 Rh1 S1 129.4(3) . 5_675 ?
C14 Rh1 S1 108.1(2) . 5_675 ?
C13 Rh1 S1 103.4(2) . 5_675 ?
S2 Rh1 S1 83.34(6) . 5_675 ?
S1 Rh1 S1 84.04(6) . 5_675 ?
C23 Rh2 C24 39.7(4) . . ?
C23 Rh2 C25 64.2(3) . . ?
C24 Rh2 C25 39.4(3) . . ?
C23 Rh2 C26 62.1(4) . . ?
C24 Rh2 C26 64.1(4) . . ?
C25 Rh2 C26 37.2(4) . . ?
C23 Rh2 C27 37.9(4) . . ?
C24 Rh2 C27 64.2(4) . . ?
C25 Rh2 C27 61.3(4) . . ?
C26 Rh2 C27 34.8(3) . . ?
C23 Rh2 S4 113.1(3) . . ?
C24 Rh2 S4 152.8(4) . . ?
C25 Rh2 S4 144.3(3) . . ?
C26 Rh2 S4 108.0(3) . . ?
C27 Rh2 S4 94.1(3) . . ?
C23 Rh2 S3 98.5(3) . . ?
C24 Rh2 S3 95.3(3) . . ?
C25 Rh2 S3 128.2(3) . . ?
C26 Rh2 S3 158.6(3) . . ?
C27 Rh2 S3 132.1(4) . . ?
S4 Rh2 S3 87.40(6) . . ?
C23 Rh2 S6 158.8(2) . . ?
C24 Rh2 S6 122.5(4) . . ?
C25 Rh2 S6 94.6(2) . . ?
C26 Rh2 S6 101.8(3) . . ?
C27 Rh2 S6 133.4(4) . . ?
S4 Rh2 S6 84.13(6) . . ?
S3 Rh2 S6 94.39(6) . . ?
C36 Rh3 C33 64.4(3) . . ?
C36 Rh3 C37 38.7(2) . . ?
C33 Rh3 C37 37.8(2) . . ?
C36 Rh3 C35 38.8(2) . . ?
C33 Rh3 C35 63.6(2) . . ?
C37 Rh3 C35 63.9(2) . . ?
C36 Rh3 C34 63.6(3) . . ?
C33 Rh3 C34 38.3(2) . . ?
C37 Rh3 C34 63.2(3) . . ?
C35 Rh3 C34 36.9(2) . . ?
C36 Rh3 S5 105.26(19) . . ?
C33 Rh3 S5 112.27(18) . . ?
C37 Rh3 S5 90.61(18) . . ?
C35 Rh3 S5 143.63(18) . . ?
C34 Rh3 S5 150.37(19) . . ?
C36 Rh3 S6 104.91(19) . . ?
C33 Rh3 S6 159.03(17) . . ?
C37 Rh3 S6 141.00(18) . . ?
C35 Rh3 S6 96.53(17) . . ?
C34 Rh3 S6 121.36(18) . . ?
S5 Rh3 S6 87.52(6) . . ?
C36 Rh3 S4 158.41(19) . . ?
C33 Rh3 S4 100.55(17) . . ?
C37 Rh3 S4 134.98(18) . . ?
C35 Rh3 S4 121.74(17) . . ?
C34 Rh3 S4 94.92(18) . . ?
S5 Rh3 S4 94.62(6) . . ?
S6 Rh3 S4 83.95(6) . . ?
C1 N1 C4 115.5(6) . . ?
C3 N2 C2 114.8(5) . . ?
C3 N2 Ag1 146.0(4) . . ?
C2 N2 Ag1 97.3(4) . . ?
C8 N3 C5 117.9(5) . . ?
C8 N3 Ag1 127.8(4) . . ?
C5 N3 Ag1 114.0(4) . . ?
C6 N4 C7 115.2(5) . . ?
C12 N5 C9 115.9(6) . . ?
C12 N5 Ag1 129.3(4) . 3_655 ?
C9 N5 Ag1 114.2(4) . 3_655 ?
C10 N6 C11 117.8(6) . . ?
C1 S1 Rh1 101.5(2) . . ?
C1 S1 Rh1 107.2(2) . 5_675 ?
Rh1 S1 Rh1 95.96(6) . 5_675 ?
C2 S2 Rh1 102.3(2) . . ?
C2 S2 Ag1 85.1(2) . . ?
Rh1 S2 Ag1 146.28(8) . . ?
C5 S3 Rh2 103.4(2) . . ?
C6 S4 Rh2 103.3(2) . . ?
C6 S4 Rh3 107.2(2) . . ?
Rh2 S4 Rh3 95.96(6) . . ?
C9 S5 Rh3 104.1(2) . . ?
C10 S6 Rh3 103.4(2) . . ?
C10 S6 Rh2 107.3(2) . . ?
Rh3 S6 Rh2 95.86(6) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 S1 117.9(5) . . ?
C2 C1 S1 120.0(5) . . ?
N2 C2 C1 121.0(5) . . ?
N2 C2 S2 117.2(5) . . ?
C1 C2 S2 121.8(5) . . ?
C4 C3 N2 124.1(6) . . ?
C3 C4 N1 122.4(6) . . ?
N3 C5 C6 120.0(5) . . ?
N3 C5 S3 116.6(4) . . ?
C6 C5 S3 123.4(5) . . ?
N4 C6 C5 122.9(5) . . ?
N4 C6 S4 116.5(4) . . ?
C5 C6 S4 120.5(4) . . ?
N4 C7 C8 122.9(6) . . ?
N3 C8 C7 121.1(6) . . ?
N5 C9 C10 120.5(6) . . ?
N5 C9 S5 116.5(5) . . ?
C10 C9 S5 123.0(5) . . ?
N6 C10 C9 121.2(6) . . ?
N6 C10 S6 118.7(5) . . ?
C9 C10 S6 120.0(5) . . ?
N6 C11 C12 122.2(7) . . ?
N5 C12 C11 122.3(7) . . ?
C17 C13 C14 107.2(8) . . ?
C17 C13 C18 125.7(8) . . ?
C14 C13 C18 127.0(7) . . ?
C17 C13 Rh1 70.0(4) . . ?
C14 C13 Rh1 69.9(4) . . ?
C18 C13 Rh1 127.0(6) . . ?
C15 C14 C13 108.9(7) . . ?
C15 C14 C19 125.9(8) . . ?
C13 C14 C19 124.6(7) . . ?
C15 C14 Rh1 70.1(4) . . ?
C13 C14 Rh1 72.0(4) . . ?
C19 C14 Rh1 130.8(5) . . ?
C14 C15 C16 108.0(8) . . ?
C14 C15 C20 124.3(8) . . ?
C16 C15 C20 127.7(9) . . ?
C14 C15 Rh1 72.4(4) . . ?
C16 C15 Rh1 69.8(4) . . ?
C20 C15 Rh1 124.3(6) . . ?
C15 C16 C17 107.9(7) . . ?
C15 C16 C21 127.7(10) . . ?
C17 C16 C21 124.3(9) . . ?
C15 C16 Rh1 71.5(4) . . ?
C17 C16 Rh1 72.4(5) . . ?
C21 C16 Rh1 125.5(6) . . ?
C13 C17 C16 108.0(8) . . ?
C13 C17 C22 126.4(10) . . ?
C16 C17 C22 125.5(9) . . ?
C13 C17 Rh1 72.5(4) . . ?
C16 C17 Rh1 68.8(4) . . ?
C22 C17 Rh1 127.9(7) . . ?
C27 C23 C24 107.8(8) . . ?
C27 C23 C28 121.3(11) . . ?
C24 C23 C28 130.6(11) . . ?
C27 C23 Rh2 74.2(5) . . ?
C24 C23 Rh2 70.3(5) . . ?
C28 C23 Rh2 126.1(7) . . ?
C25 C24 C23 103.5(8) . . ?
C25 C24 C29 132.3(13) . . ?
C23 C24 C29 124.2(13) . . ?
C25 C24 Rh2 70.5(4) . . ?
C23 C24 Rh2 70.0(4) . . ?
C29 C24 Rh2 124.5(8) . . ?
C26 C25 C24 108.3(9) . . ?
C26 C25 C30 129.3(12) . . ?
C24 C25 C30 122.3(12) . . ?
C26 C25 Rh2 72.1(5) . . ?
C24 C25 Rh2 70.2(4) . . ?
C30 C25 Rh2 126.4(6) . . ?
C27 C26 C25 111.6(11) . . ?
C27 C26 C31 127.4(14) . . ?
C25 C26 C31 120.4(12) . . ?
C27 C26 Rh2 74.9(7) . . ?
C25 C26 Rh2 70.7(5) . . ?
C31 C26 Rh2 128.7(7) . . ?
C26 C27 C23 108.6(11) . . ?
C26 C27 C32 126.4(14) . . ?
C23 C27 C32 125.0(12) . . ?
C26 C27 Rh2 70.3(6) . . ?
C23 C27 Rh2 67.9(6) . . ?
C32 C27 Rh2 127.2(8) . . ?
C37 C33 C34 107.8(5) . . ?
C37 C33 C38 124.9(6) . . ?
C34 C33 C38 127.2(6) . . ?
C37 C33 Rh3 71.3(4) . . ?
C34 C33 Rh3 72.2(4) . . ?
C38 C33 Rh3 124.5(5) . . ?
C35 C34 C33 108.7(6) . . ?
C35 C34 C39 126.1(6) . . ?
C33 C34 C39 125.2(6) . . ?
C35 C34 Rh3 70.9(4) . . ?
C33 C34 Rh3 69.5(4) . . ?
C39 C34 Rh3 127.5(5) . . ?
C34 C35 C36 107.9(6) . . ?
C34 C35 C40 126.5(6) . . ?
C36 C35 C40 125.6(6) . . ?
C34 C35 Rh3 72.1(4) . . ?
C36 C35 Rh3 68.7(3) . . ?
C40 C35 Rh3 126.2(5) . . ?
C37 C36 C35 107.5(6) . . ?
C37 C36 C41 125.1(6) . . ?
C35 C36 C41 127.0(6) . . ?
C37 C36 Rh3 72.1(4) . . ?
C35 C36 Rh3 72.6(4) . . ?
C41 C36 Rh3 126.9(5) . . ?
C33 C37 C36 108.0(6) . . ?
C33 C37 C42 125.8(6) . . ?
C36 C37 C42 126.0(6) . . ?
C33 C37 Rh3 70.9(4) . . ?
C36 C37 Rh3 69.3(4) . . ?
C42 C37 Rh3 129.2(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
C4 N1 C1 C2 -0.1(9) . . . . ?
C4 N1 C1 S1 178.4(5) . . . . ?
Rh1 S1 C1 N1 159.4(5) . . . . ?
Rh1 S1 C1 N1 -100.6(5) 5_675 . . . ?
Rh1 S1 C1 C2 -22.0(5) . . . . ?
Rh1 S1 C1 C2 77.9(5) 5_675 . . . ?
C3 N2 C2 C1 2.0(8) . . . . ?
Ag1 N2 C2 C1 -166.6(5) . . . . ?
C3 N2 C2 S2 -178.2(4) . . . . ?
Ag1 N2 C2 S2 13.2(5) . . . . ?
N1 C1 C2 N2 -0.5(9) . . . . ?
S1 C1 C2 N2 -179.0(5) . . . . ?
N1 C1 C2 S2 179.6(5) . . . . ?
S1 C1 C2 S2 1.2(8) . . . . ?
Rh1 S2 C2 N2 -159.4(4) . . . . ?
Ag1 S2 C2 N2 -12.7(4) . . . . ?
Rh1 S2 C2 C1 20.5(5) . . . . ?
Ag1 S2 C2 C1 167.1(5) . . . . ?
C2 N2 C3 C4 -3.0(9) . . . . ?
Ag1 N2 C3 C4 156.4(6) . . . . ?
N2 C3 C4 N1 2.6(11) . . . . ?
C1 N1 C4 C3 -0.9(10) . . . . ?
C8 N3 C5 C6 -1.5(8) . . . . ?
Ag1 N3 C5 C6 -174.8(4) . . . . ?
C8 N3 C5 S3 178.1(4) . . . . ?
Ag1 N3 C5 S3 4.8(6) . . . . ?
Rh2 S3 C5 N3 -172.9(4) . . . . ?
Rh2 S3 C5 C6 6.7(6) . . . . ?
C7 N4 C6 C5 1.8(8) . . . . ?
C7 N4 C6 S4 178.4(4) . . . . ?
N3 C5 C6 N4 0.3(9) . . . . ?
S3 C5 C6 N4 -179.3(5) . . . . ?
N3 C5 C6 S4 -176.1(4) . . . . ?
S3 C5 C6 S4 4.3(7) . . . . ?
Rh2 S4 C6 N4 170.6(4) . . . . ?
Rh3 S4 C6 N4 -88.7(4) . . . . ?
Rh2 S4 C6 C5 -12.7(5) . . . . ?
Rh3 S4 C6 C5 88.0(5) . . . . ?
C6 N4 C7 C8 -2.8(9) . . . . ?
C5 N3 C8 C7 0.6(8) . . . . ?
Ag1 N3 C8 C7 172.8(4) . . . . ?
N4 C7 C8 N3 1.7(9) . . . . ?
C12 N5 C9 C10 -4.0(9) . . . . ?
Ag1 N5 C9 C10 168.1(5) 3_655 . . . ?
C12 N5 C9 S5 176.1(6) . . . . ?
Ag1 N5 C9 S5 -11.8(6) 3_655 . . . ?
Rh3 S5 C9 N5 -175.6(4) . . . . ?
Rh3 S5 C9 C10 4.5(6) . . . . ?
C11 N6 C10 C9 1.3(11) . . . . ?
C11 N6 C10 S6 176.9(6) . . . . ?
N5 C9 C10 N6 2.3(10) . . . . ?
S5 C9 C10 N6 -177.8(5) . . . . ?
N5 C9 C10 S6 -173.2(5) . . . . ?
S5 C9 C10 S6 6.7(8) . . . . ?
Rh3 S6 C10 N6 170.6(5) . . . . ?
Rh2 S6 C10 N6 -88.8(5) . . . . ?
Rh3 S6 C10 C9 -13.7(6) . . . . ?
Rh2 S6 C10 C9 86.9(5) . . . . ?
C10 N6 C11 C12 -3.1(12) . . . . ?
C9 N5 C12 C11 2.3(12) . . . . ?
Ag1 N5 C12 C11 -168.3(6) 3_655 . . . ?
N6 C11 C12 N5 1.2(14) . . . . ?
C17 C13 C14 C15 0.3(8) . . . . ?
C18 C13 C14 C15 -177.6(8) . . . . ?
Rh1 C13 C14 C15 60.7(5) . . . . ?
C17 C13 C14 C19 172.1(7) . . . . ?
C18 C13 C14 C19 -5.9(12) . . . . ?
Rh1 C13 C14 C19 -127.6(7) . . . . ?
C17 C13 C14 Rh1 -60.4(5) . . . . ?
C18 C13 C14 Rh1 121.7(8) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C19 C14 C15 C16 -172.4(7) . . . . ?
Rh1 C14 C15 C16 61.1(5) . . . . ?
C13 C14 C15 C20 178.2(7) . . . . ?
C19 C14 C15 C20 6.6(12) . . . . ?
Rh1 C14 C15 C20 -119.9(8) . . . . ?
C13 C14 C15 Rh1 -61.9(5) . . . . ?
C19 C14 C15 Rh1 126.5(7) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C20 C15 C16 C17 -178.0(8) . . . . ?
Rh1 C15 C16 C17 63.7(6) . . . . ?
C14 C15 C16 C21 176.2(8) . . . . ?
C20 C15 C16 C21 -2.7(14) . . . . ?
Rh1 C15 C16 C21 -121.1(9) . . . . ?
C14 C15 C16 Rh1 -62.7(5) . . . . ?
C20 C15 C16 Rh1 118.3(8) . . . . ?
C14 C13 C17 C16 0.3(9) . . . . ?
C18 C13 C17 C16 178.3(8) . . . . ?
Rh1 C13 C17 C16 -60.0(5) . . . . ?
C14 C13 C17 C22 -175.2(8) . . . . ?
C18 C13 C17 C22 2.8(14) . . . . ?
Rh1 C13 C17 C22 124.6(9) . . . . ?
C14 C13 C17 Rh1 60.3(5) . . . . ?
C18 C13 C17 Rh1 -121.8(8) . . . . ?
C15 C16 C17 C13 -0.8(9) . . . . ?
C21 C16 C17 C13 -176.2(8) . . . . ?
Rh1 C16 C17 C13 62.3(6) . . . . ?
C15 C16 C17 C22 174.7(8) . . . . ?
C21 C16 C17 C22 -0.7(14) . . . . ?
Rh1 C16 C17 C22 -122.2(9) . . . . ?
C15 C16 C17 Rh1 -63.1(5) . . . . ?
C21 C16 C17 Rh1 121.5(8) . . . . ?
C27 C23 C24 C25 -2.3(10) . . . . ?
C28 C23 C24 C25 -175.8(10) . . . . ?
Rh2 C23 C24 C25 63.0(6) . . . . ?
C27 C23 C24 C29 176.0(10) . . . . ?
C28 C23 C24 C29 2.4(16) . . . . ?
Rh2 C23 C24 C29 -118.7(10) . . . . ?
C27 C23 C24 Rh2 -65.3(6) . . . . ?
C28 C23 C24 Rh2 121.1(11) . . . . ?
C23 C24 C25 C26 -0.2(9) . . . . ?
C29 C24 C25 C26 -178.3(11) . . . . ?
Rh2 C24 C25 C26 62.4(6) . . . . ?
C23 C24 C25 C30 176.1(8) . . . . ?
C29 C24 C25 C30 -1.9(16) . . . . ?
Rh2 C24 C25 C30 -121.2(8) . . . . ?
C23 C24 C25 Rh2 -62.7(5) . . . . ?
C29 C24 C25 Rh2 119.3(12) . . . . ?
C24 C25 C26 C27 2.9(11) . . . . ?
C30 C25 C26 C27 -173.1(9) . . . . ?
Rh2 C25 C26 C27 64.1(7) . . . . ?
C24 C25 C26 C31 174.6(8) . . . . ?
C30 C25 C26 C31 -1.5(14) . . . . ?
Rh2 C25 C26 C31 -124.2(9) . . . . ?
C24 C25 C26 Rh2 -61.2(6) . . . . ?
C30 C25 C26 Rh2 122.8(9) . . . . ?
C25 C26 C27 C23 -4.4(12) . . . . ?
C31 C26 C27 C23 -175.3(9) . . . . ?
Rh2 C26 C27 C23 57.2(7) . . . . ?
C25 C26 C27 C32 176.2(10) . . . . ?
C31 C26 C27 C32 5.3(18) . . . . ?
Rh2 C26 C27 C32 -122.2(12) . . . . ?
C25 C26 C27 Rh2 -61.6(7) . . . . ?
C31 C26 C27 Rh2 127.5(10) . . . . ?
C24 C23 C27 C26 4.1(11) . . . . ?
C28 C23 C27 C26 178.4(9) . . . . ?
Rh2 C23 C27 C26 -58.6(7) . . . . ?
C24 C23 C27 C32 -176.5(10) . . . . ?
C28 C23 C27 C32 -2.2(16) . . . . ?
Rh2 C23 C27 C32 120.8(11) . . . . ?
C24 C23 C27 Rh2 62.7(6) . . . . ?
C28 C23 C27 Rh2 -123.0(9) . . . . ?
C37 C33 C34 C35 -2.5(7) . . . . ?
C38 C33 C34 C35 -179.4(6) . . . . ?
Rh3 C33 C34 C35 60.4(5) . . . . ?
C37 C33 C34 C39 175.0(6) . . . . ?
C38 C33 C34 C39 -1.8(11) . . . . ?
Rh3 C33 C34 C39 -122.1(7) . . . . ?
C37 C33 C34 Rh3 -62.8(4) . . . . ?
C38 C33 C34 Rh3 120.3(7) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C39 C34 C35 C36 -177.4(6) . . . . ?
Rh3 C34 C35 C36 59.6(4) . . . . ?
C33 C34 C35 C40 178.3(6) . . . . ?
C39 C34 C35 C40 0.8(11) . . . . ?
Rh3 C34 C35 C40 -122.2(7) . . . . ?
C33 C34 C35 Rh3 -59.5(4) . . . . ?
C39 C34 C35 Rh3 123.0(7) . . . . ?
C34 C35 C36 C37 2.3(7) . . . . ?
C40 C35 C36 C37 -176.0(6) . . . . ?
Rh3 C35 C36 C37 64.1(4) . . . . ?
C34 C35 C36 C41 174.7(7) . . . . ?
C40 C35 C36 C41 -3.5(11) . . . . ?
Rh3 C35 C36 C41 -123.5(8) . . . . ?
C34 C35 C36 Rh3 -61.8(4) . . . . ?
C40 C35 C36 Rh3 120.0(6) . . . . ?
C34 C33 C37 C36 3.9(7) . . . . ?
C38 C33 C37 C36 -179.2(6) . . . . ?
Rh3 C33 C37 C36 -59.6(4) . . . . ?
C34 C33 C37 C42 -171.5(6) . . . . ?
C38 C33 C37 C42 5.5(11) . . . . ?
Rh3 C33 C37 C42 125.0(7) . . . . ?
C34 C33 C37 Rh3 63.4(4) . . . . ?
C38 C33 C37 Rh3 -119.6(7) . . . . ?
C35 C36 C37 C33 -3.8(7) . . . . ?
C41 C36 C37 C33 -176.4(7) . . . . ?
Rh3 C36 C37 C33 60.6(4) . . . . ?
C35 C36 C37 C42 171.5(6) . . . . ?
C41 C36 C37 C42 -1.1(11) . . . . ?
Rh3 C36 C37 C42 -124.0(7) . . . . ?
C35 C36 C37 Rh3 -64.4(4) . . . . ?
C41 C36 C37 Rh3 123.0(7) . . . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.155

_shelxl_version_number           2013-2

