# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1457067'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 B Cl3 F4 Rh2 S2'
_chemical_formula_weight         823.66

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5593(7)
_cell_length_b                   13.7160(11)
_cell_length_c                   13.8176(11)
_cell_angle_alpha                77.0026(14)
_cell_angle_beta                 88.6155(14)
_cell_angle_gamma                88.3987(14)
_cell_volume                     1579.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_T_max  0.6921
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14171
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5414
_reflns_number_gt                5037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1081P)²+3.6424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5414
_refine_ls_number_parameters     352
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.21637(4) 0.06334(2) 0.77688(2) 0.01338(16) Uani 1 1 d . . .
Rh2 Rh 0.21948(4) 0.29369(2) 0.78015(2) 0.01396(16) Uani 1 1 d . . .
S2 S 0.22772(13) 0.21034(8) 0.64395(8) 0.0159(3) Uani 1 1 d . . .
Cl1 Cl 0.38707(14) 0.15425(8) 0.86334(9) 0.0240(3) Uani 1 1 d . . .
S1 S 0.01591(13) 0.17288(9) 0.82048(8) 0.0180(3) Uani 1 1 d . . .
C26 C 0.0222(5) 0.2203(3) 0.6203(4) 0.0165(9) Uani 1 1 d . . .
C5 C 0.1026(6) -0.0783(4) 0.8260(4) 0.0202(10) Uani 1 1 d . . .
C25 C -0.0369(6) 0.2434(4) 0.5247(4) 0.0269(11) Uani 1 1 d . . .
H25A H 0.0310 0.2554 0.4680 0.032 Uiso 1 1 calc R . .
C4 C 0.2542(6) -0.0871(3) 0.8653(3) 0.0179(9) Uani 1 1 d . . .
C24 C -0.1997(7) 0.2484(4) 0.5145(5) 0.0365(13) Uani 1 1 d . . .
H24A H -0.2426 0.2653 0.4499 0.044 Uiso 1 1 calc R . .
C3 C 0.3650(6) -0.0685(4) 0.7815(4) 0.0247(11) Uani 1 1 d . . .
C10 C -0.0473(6) -0.0961(4) 0.8845(4) 0.0322(12) Uani 1 1 d . . .
H10A H -0.0725 -0.1671 0.8965 0.048 Uiso 1 1 calc R . .
H10B H -0.1315 -0.0557 0.8471 0.048 Uiso 1 1 calc R . .
H10C H -0.0361 -0.0770 0.9482 0.048 Uiso 1 1 calc R . .
C21 C -0.0776(5) 0.2019(3) 0.7028(3) 0.0182(9) Uani 1 1 d . . .
C6 C -0.0198(8) -0.0382(4) 0.6500(5) 0.0388(15) Uani 1 1 d . . .
H6A H -0.0424 -0.1032 0.6359 0.058 Uiso 1 1 calc R . .
H6B H 0.0077 0.0091 0.5880 0.058 Uiso 1 1 calc R . .
H6C H -0.1123 -0.0128 0.6805 0.058 Uiso 1 1 calc R . .
C22 C -0.2379(6) 0.2070(4) 0.6922(4) 0.0292(11) Uani 1 1 d . . .
H22A H -0.3063 0.1956 0.7486 0.035 Uiso 1 1 calc R . .
C1 C 0.1126(6) -0.0499(4) 0.7191(4) 0.0219(10) Uani 1 1 d . . .
C8 C 0.5385(7) -0.0733(5) 0.7908(6) 0.0476(17) Uani 1 1 d . . .
H8A H 0.5771 -0.1413 0.7910 0.071 Uiso 1 1 calc R . .
H8B H 0.5666 -0.0556 0.8529 0.071 Uiso 1 1 calc R . .
H8C H 0.5857 -0.0261 0.7345 0.071 Uiso 1 1 calc R . .
C11 C 0.1375(7) 0.4407(4) 0.7147(5) 0.0345(13) Uani 1 1 d . . .
C13 C 0.3654(6) 0.4129(4) 0.8035(4) 0.0267(11) Uani 1 1 d . . .
C2 C 0.2780(7) -0.0482(4) 0.6929(4) 0.0275(11) Uani 1 1 d . . .
C12 C 0.3036(7) 0.4398(4) 0.7074(4) 0.0297(12) Uani 1 1 d . . .
C14 C 0.2366(7) 0.3995(4) 0.8736(4) 0.0306(12) Uani 1 1 d . . .
C15 C 0.0985(7) 0.4193(4) 0.8194(5) 0.0324(13) Uani 1 1 d U . .
C9 C 0.2978(7) -0.1125(4) 0.9733(4) 0.0336(13) Uani 1 1 d . . .
H9A H 0.3084 -0.1853 0.9963 0.050 Uiso 1 1 calc R . .
H9B H 0.2161 -0.0871 1.0126 0.050 Uiso 1 1 calc R . .
H9C H 0.3973 -0.0817 0.9811 0.050 Uiso 1 1 calc R . .
C23 C -0.2969(6) 0.2297(4) 0.5946(5) 0.0366(13) Uani 1 1 d . . .
H23A H -0.4066 0.2319 0.5854 0.044 Uiso 1 1 calc R . .
C17 C 0.3965(13) 0.4626(5) 0.6102(6) 0.079(3) Uani 1 1 d . . .
H17A H 0.4208 0.5339 0.5926 0.118 Uiso 1 1 calc R . .
H17B H 0.3348 0.4459 0.5575 0.118 Uiso 1 1 calc R . .
H17C H 0.4940 0.4226 0.6177 0.118 Uiso 1 1 calc R . .
C18 C 0.5348(8) 0.4023(5) 0.8280(8) 0.069(3) Uani 1 1 d . . .
H18A H 0.5731 0.4669 0.8354 0.104 Uiso 1 1 calc R . .
H18B H 0.5936 0.3807 0.7745 0.104 Uiso 1 1 calc R . .
H18C H 0.5487 0.3524 0.8904 0.104 Uiso 1 1 calc R . .
C7 C 0.3450(10) -0.0262(5) 0.5892(5) 0.0510(18) Uani 1 1 d . . .
H7A H 0.3625 -0.0890 0.5676 0.077 Uiso 1 1 calc R . .
H7B H 0.4445 0.0077 0.5879 0.077 Uiso 1 1 calc R . .
H7C H 0.2717 0.0170 0.5445 0.077 Uiso 1 1 calc R . .
C16 C 0.0281(13) 0.4686(5) 0.6309(8) 0.090(4) Uani 1 1 d . . .
H16A H 0.0094 0.5412 0.6152 0.135 Uiso 1 1 calc R . .
H16B H -0.0711 0.4347 0.6494 0.135 Uiso 1 1 calc R . .
H16C H 0.0737 0.4482 0.5725 0.135 Uiso 1 1 calc R . .
C19 C 0.2527(14) 0.3713(5) 0.9845(5) 0.079(3) Uani 1 1 d . . .
H19A H 0.2585 0.4321 1.0102 0.119 Uiso 1 1 calc R . .
H19B H 0.3481 0.3304 1.0013 0.119 Uiso 1 1 calc R . .
H19C H 0.1619 0.3329 1.0144 0.119 Uiso 1 1 calc R . .
Cl2 Cl 0.0664(2) 0.68650(12) 0.76109(15) 0.0508(4) Uani 1 1 d . . .
Cl3 Cl 0.3023(3) 0.64155(15) 0.91335(14) 0.0633(5) Uani 1 1 d . . .
F4 F -0.4893(5) 0.7210(5) 0.6202(4) 0.0890(18) Uani 1 1 d . . .
F3 F -0.2587(7) 0.7774(5) 0.6455(6) 0.105(2) Uani 1 1 d . . .
F2 F -0.2724(7) 0.6280(4) 0.6168(6) 0.0996(19) Uani 1 1 d . . .
C27 C 0.2653(9) 0.6752(5) 0.7857(5) 0.0395(14) Uani 1 1 d . . .
H27A H 0.3152 0.7398 0.7568 0.047 Uiso 1 1 calc R . .
H27B H 0.3131 0.6240 0.7531 0.047 Uiso 1 1 calc R . .
F1 F -0.3692(7) 0.6583(6) 0.7617(4) 0.109(2) Uani 1 1 d . . .
B1 B -0.3487(8) 0.6961(6) 0.6610(6) 0.0411(16) Uani 1 1 d . . .
C20 C -0.0641(10) 0.4191(6) 0.8622(9) 0.081(3) Uani 1 1 d U . .
H20A H -0.0914 0.4857 0.8733 0.121 Uiso 1 1 calc R . .
H20B H -0.0695 0.3697 0.9256 0.121 Uiso 1 1 calc R . .
H20C H -0.1377 0.4018 0.8158 0.121 Uiso 1 1 calc R . .


_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 C1 2.123(5) . ?
Rh1 C5 2.160(5) . ?
Rh1 C2 2.165(5) . ?
Rh1 C4 2.168(4) . ?
Rh1 C3 2.172(5) . ?
Rh1 S1 2.4037(12) . ?
Rh1 S2 2.4052(11) . ?
Rh1 Cl1 2.4440(11) . ?
Rh1 Rh2 3.1708(5) . ?
Rh2 C11 2.123(5) . ?
Rh2 C15 2.152(5) . ?
Rh2 C14 2.158(5) . ?
Rh2 C13 2.169(5) . ?
Rh2 C12 2.164(5) . ?
Rh2 S1 2.4066(12) . ?
Rh2 S2 2.4106(11) . ?
Rh2 Cl1 2.4442(11) . ?
S2 C26 1.793(5) . ?
S1 C21 1.788(5) . ?
C26 C21 1.389(7) . ?
C26 C25 1.391(7) . ?
C5 C4 1.410(7) . ?
C5 C1 1.441(7) . ?
C5 C10 1.496(7) . ?
C25 C24 1.403(8) . ?
C4 C3 1.461(7) . ?
C4 C9 1.507(7) . ?
C24 C23 1.350(9) . ?
C3 C2 1.417(8) . ?
C3 C8 1.492(7) . ?
C21 C22 1.382(7) . ?
C6 C1 1.482(7) . ?
C22 C23 1.416(8) . ?
C1 C2 1.452(8) . ?
C11 C12 1.423(9) . ?
C11 C15 1.444(9) . ?
C11 C16 1.482(9) . ?
C13 C14 1.438(8) . ?
C13 C12 1.407(8) . ?
C13 C18 1.492(8) . ?
C2 C7 1.499(8) . ?
C12 C17 1.519(8) . ?
C14 C15 1.402(9) . ?
C14 C19 1.503(8) . ?
C15 C20 1.499(9) . ?
Cl2 C27 1.740(7) . ?
Cl3 C27 1.754(6) . ?
F4 B1 1.344(8) . ?
F3 B1 1.347(9) . ?
F2 B1 1.370(9) . ?
F1 B1 1.381(9) . ?

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
C1 Rh1 C5 39.31(18) . . ?
C1 Rh1 C2 39.6(2) . . ?
C5 Rh1 C2 64.76(19) . . ?
C1 Rh1 C4 65.76(18) . . ?
C5 Rh1 C4 38.03(19) . . ?
C2 Rh1 C4 64.94(19) . . ?
C1 Rh1 C3 65.73(19) . . ?
C5 Rh1 C3 64.57(19) . . ?
C2 Rh1 C3 38.2(2) . . ?
C4 Rh1 C3 39.34(19) . . ?
C1 Rh1 S1 109.63(14) . . ?
C5 Rh1 S1 99.58(14) . . ?
C2 Rh1 S1 146.70(16) . . ?
C4 Rh1 S1 121.44(13) . . ?
C3 Rh1 S1 160.78(14) . . ?
C1 Rh1 S2 106.96(13) . . ?
C5 Rh1 S2 143.28(13) . . ?
C2 Rh1 S2 98.79(14) . . ?
C4 Rh1 S2 162.18(13) . . ?
C3 Rh1 S2 123.10(14) . . ?
S1 Rh1 S2 76.05(4) . . ?
C1 Rh1 Cl1 163.58(14) . . ?
C5 Rh1 Cl1 131.30(13) . . ?
C2 Rh1 Cl1 128.99(16) . . ?
C4 Rh1 Cl1 99.47(13) . . ?
C3 Rh1 Cl1 98.44(14) . . ?
S1 Rh1 Cl1 83.82(4) . . ?
S2 Rh1 Cl1 85.00(4) . . ?
C1 Rh1 Rh2 146.78(14) . . ?
C5 Rh1 Rh2 147.26(14) . . ?
C2 Rh1 Rh2 145.62(14) . . ?
C4 Rh1 Rh2 144.23(12) . . ?
C3 Rh1 Rh2 143.53(13) . . ?
S1 Rh1 Rh2 48.80(3) . . ?
S2 Rh1 Rh2 48.89(3) . . ?
Cl1 Rh1 Rh2 49.56(3) . . ?
C11 Rh2 C15 39.5(2) . . ?
C11 Rh2 C14 65.5(2) . . ?
C15 Rh2 C14 38.0(2) . . ?
C11 Rh2 C13 65.0(2) . . ?
C15 Rh2 C13 64.0(2) . . ?
C14 Rh2 C13 38.8(2) . . ?
C11 Rh2 C12 38.7(2) . . ?
C15 Rh2 C12 64.2(2) . . ?
C14 Rh2 C12 64.30(19) . . ?
C13 Rh2 C12 37.9(2) . . ?
C11 Rh2 S1 113.90(17) . . ?
C15 Rh2 S1 98.97(15) . . ?
C14 Rh2 S1 117.15(16) . . ?
C13 Rh2 S1 155.61(16) . . ?
C12 Rh2 S1 151.75(17) . . ?
C11 Rh2 S2 103.74(16) . . ?
C15 Rh2 S2 137.91(18) . . ?
C14 Rh2 S2 165.25(14) . . ?
C13 Rh2 S2 128.49(15) . . ?
C12 Rh2 S2 100.96(14) . . ?
S1 Rh2 S2 75.90(4) . . ?
C11 Rh2 Cl1 161.63(16) . . ?
C15 Rh2 Cl1 136.75(18) . . ?
C14 Rh2 Cl1 102.72(16) . . ?
C13 Rh2 Cl1 96.89(15) . . ?
C12 Rh2 Cl1 124.27(17) . . ?
S1 Rh2 Cl1 83.75(4) . . ?
S2 Rh2 Cl1 84.88(4) . . ?
C11 Rh2 Rh1 146.70(15) . . ?
C15 Rh2 Rh1 147.49(15) . . ?
C14 Rh2 Rh1 144.83(14) . . ?
C13 Rh2 Rh1 144.08(14) . . ?
C12 Rh2 Rh1 145.81(14) . . ?
S1 Rh2 Rh1 48.72(3) . . ?
S2 Rh2 Rh1 48.75(3) . . ?
Cl1 Rh2 Rh1 49.56(3) . . ?
C26 S2 Rh1 96.38(16) . . ?
C26 S2 Rh2 96.63(16) . . ?
Rh1 S2 Rh2 82.36(3) . . ?
Rh1 Cl1 Rh2 80.88(3) . . ?
C21 S1 Rh1 96.67(15) . . ?
C21 S1 Rh2 97.47(15) . . ?
Rh1 S1 Rh2 82.47(4) . . ?
C21 C26 C25 120.8(4) . . ?
C21 C26 S2 116.6(3) . . ?
C25 C26 S2 122.6(4) . . ?
C4 C5 C1 109.6(4) . . ?
C4 C5 C10 126.1(5) . . ?
C1 C5 C10 124.3(5) . . ?
C4 C5 Rh1 71.3(3) . . ?
C1 C5 Rh1 69.0(3) . . ?
C10 C5 Rh1 126.4(4) . . ?
C26 C25 C24 118.0(5) . . ?
C5 C4 C3 107.4(4) . . ?
C5 C4 C9 127.4(5) . . ?
C3 C4 C9 125.2(5) . . ?
C5 C4 Rh1 70.7(3) . . ?
C3 C4 Rh1 70.4(3) . . ?
C9 C4 Rh1 125.0(3) . . ?
C23 C24 C25 121.3(5) . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 C8 127.5(5) . . ?
C4 C3 C8 124.6(5) . . ?
C2 C3 Rh1 70.7(3) . . ?
C4 C3 Rh1 70.2(3) . . ?
C8 C3 Rh1 125.7(4) . . ?
C26 C21 C22 120.9(5) . . ?
C26 C21 S1 115.5(3) . . ?
C22 C21 S1 123.6(4) . . ?
C21 C22 C23 117.9(5) . . ?
C5 C1 C2 106.4(4) . . ?
C5 C1 C6 126.3(5) . . ?
C2 C1 C6 126.9(5) . . ?
C5 C1 Rh1 71.7(3) . . ?
C2 C1 Rh1 71.8(3) . . ?
C6 C1 Rh1 127.4(4) . . ?
C12 C11 C15 106.2(5) . . ?
C12 C11 C16 126.3(8) . . ?
C15 C11 C16 127.2(8) . . ?
C12 C11 Rh2 72.2(3) . . ?
C15 C11 Rh2 71.3(3) . . ?
C16 C11 Rh2 126.1(4) . . ?
C14 C13 C12 107.9(5) . . ?
C14 C13 C18 126.1(7) . . ?
C12 C13 C18 126.0(6) . . ?
C14 C13 Rh2 70.2(3) . . ?
C12 C13 Rh2 70.9(3) . . ?
C18 C13 Rh2 125.5(4) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 C7 125.8(6) . . ?
C1 C2 C7 125.5(6) . . ?
C3 C2 Rh1 71.2(3) . . ?
C1 C2 Rh1 68.7(3) . . ?
C7 C2 Rh1 125.0(4) . . ?
C11 C12 C13 109.2(5) . . ?
C11 C12 C17 124.4(7) . . ?
C13 C12 C17 126.4(7) . . ?
C11 C12 Rh2 69.1(3) . . ?
C13 C12 Rh2 71.2(3) . . ?
C17 C12 Rh2 124.9(4) . . ?
C15 C14 C13 107.6(5) . . ?
C15 C14 C19 127.7(7) . . ?
C13 C14 C19 124.7(7) . . ?
C15 C14 Rh2 70.8(3) . . ?
C13 C14 Rh2 71.0(3) . . ?
C19 C14 Rh2 124.5(4) . . ?
C14 C15 C11 109.0(5) . . ?
C14 C15 C20 126.1(7) . . ?
C11 C15 C20 124.9(7) . . ?
C14 C15 Rh2 71.3(3) . . ?
C11 C15 Rh2 69.2(3) . . ?
C20 C15 Rh2 125.8(5) . . ?
C24 C23 C22 121.1(5) . . ?
Cl2 C27 Cl3 112.5(4) . . ?
F3 B1 F4 110.0(7) . . ?
F3 B1 F1 109.7(7) . . ?
F4 B1 F1 108.8(6) . . ?
F3 B1 F2 106.8(6) . . ?
F4 B1 F2 110.4(7) . . ?
F1 B1 F2 111.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.757
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.199
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1457078'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H64 B Cl5 Rh2 S2'
_chemical_formula_weight         1243.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8882(4)
_cell_length_b                   13.8454(5)
_cell_length_c                   17.6084(6)
_cell_angle_alpha                88.5777(13)
_cell_angle_beta                 76.6031(12)
_cell_angle_gamma                79.8761(12)
_cell_volume                     2775.14(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_T_max  0.7837
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59082
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9759
_reflns_number_gt                8792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+14.7903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9759
_refine_ls_number_parameters     613
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh -0.71409(3) 0.74058(2) 1.584409(19) 0.01110(9) Uani 1 1 d U . .
Rh1 Rh -0.68933(3) 0.64876(2) 1.745723(19) 0.01110(9) Uani 1 1 d U . .
S1 S -0.56410(9) 0.61726(8) 1.61797(6) 0.01110(9) Uani 1 1 d U . .
S2 S -0.66792(9) 0.81164(8) 1.69457(6) 0.01110(9) Uani 1 1 d U . .
Cl5 Cl 0.54940(15) 0.78799(12) 1.04752(10) 0.0450(4) Uani 1 1 d U . .
Cl4 Cl 0.35698(17) 0.92353(14) 1.00688(11) 0.0541(4) Uani 1 1 d U . .
C53 C 0.1901(4) 0.7595(3) 1.2381(3) 0.0161(9) Uani 1 1 d U . .
C22 C -0.3445(4) 0.6744(4) 1.5901(3) 0.0221(10) Uani 1 1 d U . .
H22A H -0.3121 0.6117 1.5663 0.027 Uiso 1 1 calc R . .
C48 C 0.0829(4) 0.5708(3) 1.3185(3) 0.0158(9) Uani 1 1 d U . .
H48A H 0.1631 0.5423 1.2997 0.019 Uiso 1 1 calc R . .
C21 C -0.4637(4) 0.6985(3) 1.6219(3) 0.0174(10) Uani 1 1 d U . .
C34 C -1.0432(4) 0.6884(4) 1.7266(3) 0.0218(10) Uani 1 1 d U . .
H34A H -1.0347 0.6229 1.7084 0.026 Uiso 1 1 calc R . .
C35 C 0.1943(4) 0.6077(3) 1.1385(3) 0.0141(9) Uani 1 1 d U . .
C43 C -0.1091(5) 0.7719(4) 1.0647(3) 0.0259(11) Uani 1 1 d U . .
H43A H -0.1604 0.7410 1.0433 0.031 Uiso 1 1 calc R . .
C6 C -0.4480(4) 0.5198(4) 1.7827(3) 0.0226(11) Uani 1 1 d U . .
H6A H -0.4152 0.4889 1.8254 0.034 Uiso 1 1 calc R . .
H6B H -0.4017 0.5690 1.7583 0.034 Uiso 1 1 calc R . .
H6C H -0.4456 0.4696 1.7438 0.034 Uiso 1 1 calc R . .
C8 C -0.8990(5) 0.5799(4) 1.8882(3) 0.0261(11) Uani 1 1 d U . .
H8A H -0.9108 0.5563 1.9419 0.039 Uiso 1 1 calc R . .
H8B H -0.9143 0.5308 1.8545 0.039 Uiso 1 1 calc R . .
H8C H -0.9532 0.6417 1.8866 0.039 Uiso 1 1 calc R . .
C28 C -0.8284(4) 0.6714(3) 1.6718(3) 0.0159(9) Uani 1 1 d U . .
C3 C -0.7756(4) 0.5964(3) 1.8602(3) 0.0179(10) Uani 1 1 d U . .
C14 C -0.7917(4) 0.8617(3) 1.5219(3) 0.0168(9) Uani 1 1 d U . .
C47 C 0.0321(4) 0.6469(3) 1.2755(3) 0.0155(9) Uani 1 1 d U . .
C40 C 0.2851(4) 0.6311(4) 1.0772(3) 0.0175(10) Uani 1 1 d U . .
H40A H 0.3003 0.6964 1.0740 0.021 Uiso 1 1 calc R . .
C39 C 0.3526(4) 0.5623(4) 1.0216(3) 0.0225(11) Uani 1 1 d U . .
H39A H 0.4144 0.5805 0.9823 0.027 Uiso 1 1 calc R . .
C20 C -0.5918(4) 0.9253(4) 1.4995(3) 0.0229(11) Uani 1 1 d U . .
H20A H -0.5829 0.9638 1.4517 0.034 Uiso 1 1 calc R . .
H20B H -0.5143 0.8933 1.5058 0.034 Uiso 1 1 calc R . .
H20C H -0.6306 0.9688 1.5445 0.034 Uiso 1 1 calc R . .
C4 C -0.7353(4) 0.6845(3) 1.8704(3) 0.0164(9) Uani 1 1 d U . .
C46 C 0.0418(4) 0.8591(3) 1.1274(3) 0.0181(10) Uani 1 1 d U . .
H46A H 0.0939 0.8902 1.1478 0.022 Uiso 1 1 calc R . .
C17 C -0.7185(5) 0.6074(4) 1.4332(3) 0.0231(11) Uani 1 1 d U . .
H17A H -0.7253 0.6144 1.3789 0.035 Uiso 1 1 calc R . .
H17B H -0.7832 0.5772 1.4633 0.035 Uiso 1 1 calc R . .
H17C H -0.6435 0.5659 1.4351 0.035 Uiso 1 1 calc R . .
C55 C 0.3723(4) 0.8021(4) 1.2591(3) 0.0218(10) Uani 1 1 d U . .
H55A H 0.4556 0.7878 1.2490 0.026 Uiso 1 1 calc R . .
C54 C 0.3122(4) 0.7427(3) 1.2259(3) 0.0182(10) Uani 1 1 d U . .
H54A H 0.3563 0.6886 1.1938 0.022 Uiso 1 1 calc R . .
C56 C 0.3119(5) 0.8814(4) 1.3062(3) 0.0247(11) Uani 1 1 d U . .
H56A H 0.3527 0.9227 1.3280 0.030 Uiso 1 1 calc R . .
C12 C -0.7239(4) 0.7061(3) 1.4674(3) 0.0151(9) Uani 1 1 d U . .
C33 C -1.1521(5) 0.7357(4) 1.7642(3) 0.0275(12) Uani 1 1 d U . .
H33A H -1.2180 0.7034 1.7722 0.033 Uiso 1 1 calc R . .
C36 C 0.1742(4) 0.5112(4) 1.1372(3) 0.0192(10) Uani 1 1 d U . .
H36A H 0.1131 0.4923 1.1766 0.023 Uiso 1 1 calc R . .
C50 C -0.0968(4) 0.5768(4) 1.4169(3) 0.0217(10) Uani 1 1 d U . .
H50A H -0.1399 0.5537 1.4641 0.026 Uiso 1 1 calc R . .
C25 C -0.4403(4) 0.8568(4) 1.6618(3) 0.0205(10) Uani 1 1 d U . .
H25A H -0.4727 0.9188 1.6867 0.025 Uiso 1 1 calc R . .
C42 C -0.0448(4) 0.7205(4) 1.1141(3) 0.0202(10) Uani 1 1 d U . .
H42A H -0.0536 0.6545 1.1258 0.024 Uiso 1 1 calc R . .
C13 C -0.8274(4) 0.7740(3) 1.5020(3) 0.0165(9) Uani 1 1 d U . .
C26 C -0.5118(4) 0.7895(4) 1.6576(3) 0.0187(10) Uani 1 1 d U . .
C49 C 0.0202(4) 0.5359(4) 1.3873(3) 0.0188(10) Uani 1 1 d U . .
H49A H 0.0575 0.4840 1.4140 0.023 Uiso 1 1 calc R . .
C41 C 0.0325(4) 0.7617(3) 1.1475(3) 0.0159(9) Uani 1 1 d U . .
C10 C -0.5277(4) 0.7368(4) 1.8476(3) 0.0209(10) Uani 1 1 d U . .
H10A H -0.5052 0.7289 1.8978 0.031 Uiso 1 1 calc R . .
H10B H -0.5677 0.8043 1.8436 0.031 Uiso 1 1 calc R . .
H10C H -0.4573 0.7228 1.8050 0.031 Uiso 1 1 calc R . .
C30 C -0.9601(5) 0.8300(4) 1.7393(3) 0.0253(11) Uani 1 1 d U . .
H30A H -0.8947 0.8631 1.7300 0.030 Uiso 1 1 calc R . .
C29 C -0.9444(4) 0.7326(3) 1.7140(3) 0.0156(9) Uani 1 1 d U . .
C18 C -0.9510(4) 0.7573(4) 1.5126(3) 0.0240(11) Uani 1 1 d U . .
H18A H -0.9801 0.7793 1.4662 0.036 Uiso 1 1 calc R . .
H18B H -1.0008 0.7945 1.5585 0.036 Uiso 1 1 calc R . .
H18C H -0.9533 0.6872 1.5201 0.036 Uiso 1 1 calc R . .
B1 B 0.1129(4) 0.6933(4) 1.2002(3) 0.0148(10) Uani 1 1 d U . .
C32 C -1.1646(5) 0.8298(4) 1.7901(3) 0.0281(12) Uani 1 1 d U . .
C58 C 0.1312(5) 0.8396(4) 1.2881(3) 0.0231(11) Uani 1 1 d U . .
H58A H 0.0478 0.8531 1.2997 0.028 Uiso 1 1 calc R . .
C9 C -0.8088(4) 0.7768(4) 1.9091(3) 0.0234(11) Uani 1 1 d U . .
H9A H -0.8152 0.7733 1.9655 0.035 Uiso 1 1 calc R . .
H9B H -0.8873 0.7846 1.8986 0.035 Uiso 1 1 calc R . .
H9C H -0.7721 0.8330 1.8884 0.035 Uiso 1 1 calc R . .
C7 C -0.6768(5) 0.4197(4) 1.8050(3) 0.0278(12) Uani 1 1 d U . .
H7A H -0.6693 0.3798 1.8510 0.042 Uiso 1 1 calc R . .
H7B H -0.6110 0.3959 1.7611 0.042 Uiso 1 1 calc R . .
H7C H -0.7509 0.4146 1.7913 0.042 Uiso 1 1 calc R . .
C16 C -0.4993(4) 0.7094(4) 1.4252(3) 0.0218(10) Uani 1 1 d U . .
H16A H -0.4799 0.7265 1.3699 0.033 Uiso 1 1 calc R . .
H16B H -0.4899 0.6379 1.4298 0.033 Uiso 1 1 calc R . .
H16C H -0.4465 0.7342 1.4522 0.033 Uiso 1 1 calc R . .
C44 C -0.0980(5) 0.8692(4) 1.0467(3) 0.0277(12) Uani 1 1 d U . .
H44A H -0.1417 0.9053 1.0132 0.033 Uiso 1 1 calc R . .
C52 C -0.0861(4) 0.6848(4) 1.3074(3) 0.0211(10) Uani 1 1 d U . .
H52A H -0.1249 0.7356 1.2806 0.025 Uiso 1 1 calc R . .
C1 C -0.5720(4) 0.5681(3) 1.8143(3) 0.0174(10) Uani 1 1 d U . .
C24 C -0.3191(5) 0.8326(4) 1.6290(3) 0.0264(11) Uani 1 1 d U . .
H24A H -0.2694 0.8786 1.6315 0.032 Uiso 1 1 calc R . .
C19 C -0.8697(5) 0.9548(4) 1.5561(3) 0.0272(11) Uani 1 1 d U . .
H19A H -0.8915 0.9961 1.5141 0.041 Uiso 1 1 calc R . .
H19B H -0.8278 0.9898 1.5852 0.041 Uiso 1 1 calc R . .
H19C H -0.9407 0.9392 1.5915 0.041 Uiso 1 1 calc R . .
C2 C -0.6758(4) 0.5236(3) 1.8228(3) 0.0181(10) Uani 1 1 d U . .
C15 C -0.6642(4) 0.8494(3) 1.4942(3) 0.0163(9) Uani 1 1 d U . .
C51 C -0.1494(5) 0.6516(4) 1.3765(3) 0.0245(11) Uani 1 1 d U . .
H51A H -0.2293 0.6805 1.3962 0.029 Uiso 1 1 calc R . .
C5 C -0.6084(4) 0.6674(3) 1.8421(3) 0.0156(9) Uani 1 1 d U . .
C45 C -0.0225(5) 0.9118(4) 1.0785(3) 0.0247(11) Uani 1 1 d U . .
H45A H -0.0143 0.9779 1.0669 0.030 Uiso 1 1 calc R . .
C37 C 0.2396(5) 0.4415(4) 1.0809(3) 0.0245(11) Uani 1 1 d U . .
H37A H 0.2220 0.3770 1.0821 0.029 Uiso 1 1 calc R . .
C23 C -0.2720(5) 0.7423(4) 1.5930(3) 0.0275(12) Uani 1 1 d U . .
H23A H -0.1902 0.7266 1.5702 0.033 Uiso 1 1 calc R . .
C38 C 0.3305(5) 0.4667(4) 1.0230(3) 0.0251(11) Uani 1 1 d U . .
H38A H 0.3768 0.4195 0.9849 0.030 Uiso 1 1 calc R . .
C11 C -0.6237(4) 0.7547(3) 1.4611(3) 0.0157(9) Uani 1 1 d U . .
C57 C 0.1896(5) 0.8994(4) 1.3212(3) 0.0273(12) Uani 1 1 d U . .
H57A H 0.1461 0.9529 1.3542 0.033 Uiso 1 1 calc R . .
C60 C 0.4427(6) 0.8938(5) 1.0740(4) 0.0394(14) Uani 1 1 d U . .
H60A H 0.3913 0.8836 1.1254 0.047 Uiso 1 1 calc R . .
H60B H 0.4823 0.9496 1.0796 0.047 Uiso 1 1 calc R . .
Cl3 Cl 0.36523(14) 0.02198(12) 0.82419(9) 0.0403(4) Uani 1 1 d U . .
Cl2 Cl 0.33747(15) 0.10991(12) 0.67682(9) 0.0464(4) Uani 1 1 d U . .
C59 C 0.2645(5) 0.0708(4) 0.7684(3) 0.0267(11) Uani 1 1 d U . .
H59A H 0.2091 0.1271 0.7969 0.032 Uiso 1 1 calc R . .
H59B H 0.2186 0.0203 0.7604 0.032 Uiso 1 1 calc R . .
Cl1 Cl -1.30495(13) 0.88995(12) 1.83772(10) 0.0434(4) Uani 1 1 d U . .
C31 C -1.0709(5) 0.8794(4) 1.7783(3) 0.0295(12) Uani 1 1 d U . .
H31A H -1.0815 0.9453 1.7961 0.035 Uiso 1 1 calc R . .
C27 C -0.8035(5) 0.5799(4) 1.6835(3) 0.0246(11) Uani 1 1 d U . .
H27A H -0.7615 0.5387 1.6370 0.029 Uiso 1 1 calc R . .
H27B H -0.8669 0.5503 1.7175 0.029 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh2 C28 2.133(5) . ?
Rh2 C12 2.160(5) . ?
Rh2 C14 2.169(5) . ?
Rh2 C13 2.189(5) . ?
Rh2 C11 2.208(5) . ?
Rh2 C15 2.215(5) . ?
Rh2 S2 2.4104(11) . ?
Rh2 S1 2.4107(11) . ?
Rh2 Rh1 3.1381(5) . ?
Rh1 C5 2.176(5) . ?
Rh1 C2 2.181(5) . ?
Rh1 C4 2.184(5) . ?
Rh1 C1 2.194(5) . ?
Rh1 C3 2.208(5) . ?
Rh1 C27 2.269(5) . ?
Rh1 C28 2.306(4) . ?
Rh1 S1 2.3949(11) . ?
Rh1 S2 2.4406(11) . ?
S1 C21 1.791(5) . ?
S2 C26 1.792(5) . ?
Cl5 C60 1.755(6) . ?
Cl4 C60 1.729(6) . ?
C53 C54 1.395(7) . ?
C53 C58 1.410(7) . ?
C53 B1 1.654(7) . ?
C22 C21 1.382(7) . ?
C22 C23 1.392(7) . ?
C48 C49 1.391(7) . ?
C48 C47 1.413(6) . ?
C21 C26 1.389(7) . ?
C34 C33 1.368(7) . ?
C34 C29 1.388(7) . ?
C35 C36 1.399(7) . ?
C35 C40 1.414(6) . ?
C35 B1 1.641(7) . ?
C43 C42 1.391(7) . ?
C43 C44 1.399(8) . ?
C6 C1 1.490(7) . ?
C8 C3 1.492(7) . ?
C28 C27 1.272(7) . ?
C28 C29 1.523(6) . ?
C3 C4 1.417(7) . ?
C3 C2 1.452(7) . ?
C14 C13 1.432(7) . ?
C14 C15 1.461(6) . ?
C14 C19 1.497(7) . ?
C47 C52 1.398(7) . ?
C47 B1 1.637(7) . ?
C40 C39 1.387(7) . ?
C39 C38 1.392(7) . ?
C20 C15 1.487(7) . ?
C4 C5 1.453(6) . ?
C4 C9 1.495(7) . ?
C46 C45 1.391(7) . ?
C46 C41 1.403(7) . ?
C17 C12 1.492(7) . ?
C55 C56 1.379(7) . ?
C55 C54 1.396(7) . ?
C56 C57 1.394(8) . ?
C12 C13 1.429(6) . ?
C12 C11 1.449(6) . ?
C33 C32 1.362(8) . ?
C36 C37 1.395(7) . ?
C50 C51 1.383(7) . ?
C50 C49 1.389(7) . ?
C25 C26 1.381(7) . ?
C25 C24 1.406(7) . ?
C42 C41 1.402(7) . ?
C13 C18 1.496(7) . ?
C41 B1 1.649(7) . ?
C10 C5 1.492(7) . ?
C30 C29 1.398(7) . ?
C30 C31 1.401(8) . ?
C32 C31 1.382(8) . ?
C32 Cl1 1.755(6) . ?
C58 C57 1.386(7) . ?
C7 C2 1.483(7) . ?
C16 C11 1.497(7) . ?
C44 C45 1.380(8) . ?
C52 C51 1.388(7) . ?
C1 C5 1.430(7) . ?
C1 C2 1.449(7) . ?
C24 C23 1.381(8) . ?
C15 C11 1.406(7) . ?
C37 C38 1.391(7) . ?
Cl3 C59 1.756(5) . ?
Cl2 C59 1.766(5) . ?

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
C28 Rh2 C12 112.80(17) . . ?
C28 Rh2 C14 118.15(17) . . ?
C12 Rh2 C14 64.54(17) . . ?
C28 Rh2 C13 98.65(17) . . ?
C12 Rh2 C13 38.37(17) . . ?
C14 Rh2 C13 38.35(17) . . ?
C28 Rh2 C11 150.29(17) . . ?
C12 Rh2 C11 38.73(17) . . ?
C14 Rh2 C11 63.96(17) . . ?
C13 Rh2 C11 64.00(17) . . ?
C28 Rh2 C15 156.98(17) . . ?
C12 Rh2 C15 63.87(17) . . ?
C14 Rh2 C15 38.92(17) . . ?
C13 Rh2 C15 64.07(17) . . ?
C11 Rh2 C15 37.07(17) . . ?
C28 Rh2 S2 83.89(13) . . ?
C12 Rh2 S2 163.18(12) . . ?
C14 Rh2 S2 106.53(13) . . ?
C13 Rh2 S2 140.85(13) . . ?
C11 Rh2 S2 125.11(12) . . ?
C15 Rh2 S2 100.01(12) . . ?
C28 Rh2 S1 83.30(12) . . ?
C12 Rh2 S1 106.89(12) . . ?
C14 Rh2 S1 158.45(13) . . ?
C13 Rh2 S1 143.06(13) . . ?
C11 Rh2 S1 96.64(12) . . ?
C15 Rh2 S1 119.70(12) . . ?
S2 Rh2 S1 76.08(4) . . ?
C28 Rh2 Rh1 47.30(12) . . ?
C12 Rh2 Rh1 143.73(12) . . ?
C14 Rh2 Rh1 147.84(12) . . ?
C13 Rh2 Rh1 145.94(12) . . ?
C11 Rh2 Rh1 145.14(12) . . ?
C15 Rh2 Rh1 147.63(12) . . ?
S2 Rh2 Rh1 50.11(3) . . ?
S1 Rh2 Rh1 49.01(3) . . ?
C5 Rh1 C2 64.73(17) . . ?
C5 Rh1 C4 38.94(17) . . ?
C2 Rh1 C4 64.53(17) . . ?
C5 Rh1 C1 38.20(17) . . ?
C2 Rh1 C1 38.68(18) . . ?
C4 Rh1 C1 64.35(17) . . ?
C5 Rh1 C3 64.00(17) . . ?
C2 Rh1 C3 38.63(17) . . ?
C4 Rh1 C3 37.63(17) . . ?
C1 Rh1 C3 64.00(17) . . ?
C5 Rh1 C27 154.54(19) . . ?
C2 Rh1 C27 91.38(19) . . ?
C4 Rh1 C27 124.11(18) . . ?
C1 Rh1 C27 124.91(18) . . ?
C3 Rh1 C27 92.07(19) . . ?
C5 Rh1 C28 158.62(17) . . ?
C2 Rh1 C28 120.67(18) . . ?
C4 Rh1 C28 121.71(17) . . ?
C1 Rh1 C28 157.11(17) . . ?
C3 Rh1 C28 106.25(17) . . ?
C27 Rh1 C28 32.28(18) . . ?
C5 Rh1 S1 118.07(12) . . ?
C2 Rh1 S1 113.20(13) . . ?
C4 Rh1 S1 156.81(13) . . ?
C1 Rh1 S1 98.88(13) . . ?
C3 Rh1 S1 150.65(13) . . ?
C27 Rh1 S1 78.24(14) . . ?
C28 Rh1 S1 80.13(12) . . ?
C5 Rh1 S2 93.45(12) . . ?
C2 Rh1 S2 158.17(13) . . ?
C4 Rh1 S2 99.07(13) . . ?
C1 Rh1 S2 122.48(13) . . ?
C3 Rh1 S2 133.22(13) . . ?
C27 Rh1 S2 110.20(14) . . ?
C28 Rh1 S2 79.71(12) . . ?
S1 Rh1 S2 75.81(4) . . ?
C5 Rh1 Rh2 140.72(12) . . ?
C2 Rh1 Rh2 151.48(13) . . ?
C4 Rh1 Rh2 141.34(12) . . ?
C1 Rh1 Rh2 146.96(12) . . ?
C3 Rh1 Rh2 148.18(12) . . ?
C27 Rh1 Rh2 64.68(14) . . ?
C28 Rh1 Rh2 42.81(12) . . ?
S1 Rh1 Rh2 49.45(3) . . ?
S2 Rh1 Rh2 49.27(3) . . ?
C21 S1 Rh1 98.99(16) . . ?
C21 S1 Rh2 95.98(16) . . ?
Rh1 S1 Rh2 81.54(3) . . ?
C26 S2 Rh2 96.21(16) . . ?
C26 S2 Rh1 98.32(16) . . ?
Rh2 S2 Rh1 80.61(3) . . ?
C54 C53 C58 115.0(4) . . ?
C54 C53 B1 125.6(4) . . ?
C58 C53 B1 119.4(4) . . ?
C21 C22 C23 119.8(5) . . ?
C49 C48 C47 122.7(4) . . ?
C22 C21 C26 120.6(4) . . ?
C22 C21 S1 122.8(4) . . ?
C26 C21 S1 116.6(4) . . ?
C33 C34 C29 122.4(5) . . ?
C36 C35 C40 115.2(4) . . ?
C36 C35 B1 124.2(4) . . ?
C40 C35 B1 120.3(4) . . ?
C42 C43 C44 119.7(5) . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 Rh2 120.3(4) . . ?
C29 C28 Rh2 118.0(3) . . ?
C27 C28 Rh1 72.2(3) . . ?
C29 C28 Rh1 112.9(3) . . ?
Rh2 C28 Rh1 89.89(17) . . ?
C4 C3 C2 108.7(4) . . ?
C4 C3 C8 125.2(4) . . ?
C2 C3 C8 126.0(4) . . ?
C4 C3 Rh1 70.3(3) . . ?
C2 C3 Rh1 69.7(3) . . ?
C8 C3 Rh1 128.9(3) . . ?
C13 C14 C15 107.7(4) . . ?
C13 C14 C19 127.1(4) . . ?
C15 C14 C19 124.8(4) . . ?
C13 C14 Rh2 71.5(3) . . ?
C15 C14 Rh2 72.2(3) . . ?
C19 C14 Rh2 127.3(3) . . ?
C52 C47 C48 114.9(4) . . ?
C52 C47 B1 124.1(4) . . ?
C48 C47 B1 120.7(4) . . ?
C39 C40 C35 122.4(4) . . ?
C40 C39 C38 120.5(5) . . ?
C3 C4 C5 108.1(4) . . ?
C3 C4 C9 126.1(4) . . ?
C5 C4 C9 125.6(4) . . ?
C3 C4 Rh1 72.1(3) . . ?
C5 C4 Rh1 70.2(3) . . ?
C9 C4 Rh1 126.7(3) . . ?
C45 C46 C41 122.3(5) . . ?
C56 C55 C54 120.7(5) . . ?
C55 C54 C53 122.8(5) . . ?
C55 C56 C57 118.3(5) . . ?
C13 C12 C11 108.1(4) . . ?
C13 C12 C17 126.8(4) . . ?
C11 C12 C17 124.6(4) . . ?
C13 C12 Rh2 71.9(3) . . ?
C11 C12 Rh2 72.4(3) . . ?
C17 C12 Rh2 127.7(3) . . ?
C32 C33 C34 118.9(5) . . ?
C37 C36 C35 123.2(5) . . ?
C51 C50 C49 118.9(5) . . ?
C26 C25 C24 119.4(5) . . ?
C43 C42 C41 123.0(5) . . ?
C12 C13 C14 107.8(4) . . ?
C12 C13 C18 125.8(4) . . ?
C14 C13 C18 126.3(4) . . ?
C12 C13 Rh2 69.8(3) . . ?
C14 C13 Rh2 70.1(3) . . ?
C18 C13 Rh2 127.3(3) . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 S2 124.2(4) . . ?
C21 C26 S2 115.8(4) . . ?
C50 C49 C48 120.1(4) . . ?
C46 C41 C42 115.5(4) . . ?
C46 C41 B1 124.4(4) . . ?
C42 C41 B1 119.9(4) . . ?
C29 C30 C31 120.8(5) . . ?
C34 C29 C30 117.5(4) . . ?
C34 C29 C28 117.0(4) . . ?
C30 C29 C28 125.5(4) . . ?
C47 B1 C35 111.9(4) . . ?
C47 B1 C41 112.0(4) . . ?
C35 B1 C41 103.8(4) . . ?
C47 B1 C53 104.8(4) . . ?
C35 B1 C53 113.5(4) . . ?
C41 B1 C53 111.1(4) . . ?
C33 C32 C31 122.0(5) . . ?
C33 C32 Cl1 118.6(4) . . ?
C31 C32 Cl1 119.4(4) . . ?
C57 C58 C53 122.9(5) . . ?
C45 C44 C43 118.7(5) . . ?
C51 C52 C47 123.1(5) . . ?
C5 C1 C2 108.2(4) . . ?
C5 C1 C6 125.2(4) . . ?
C2 C1 C6 126.6(4) . . ?
C5 C1 Rh1 70.2(3) . . ?
C2 C1 Rh1 70.2(3) . . ?
C6 C1 Rh1 125.7(3) . . ?
C23 C24 C25 120.3(5) . . ?
C1 C2 C3 107.1(4) . . ?
C1 C2 C7 125.8(4) . . ?
C3 C2 C7 126.8(4) . . ?
C1 C2 Rh1 71.1(3) . . ?
C3 C2 Rh1 71.7(3) . . ?
C7 C2 Rh1 127.7(4) . . ?
C11 C15 C14 107.9(4) . . ?
C11 C15 C20 126.8(4) . . ?
C14 C15 C20 125.3(4) . . ?
C11 C15 Rh2 71.2(3) . . ?
C14 C15 Rh2 68.9(3) . . ?
C20 C15 Rh2 126.1(3) . . ?
C50 C51 C52 120.3(5) . . ?
C1 C5 C4 107.9(4) . . ?
C1 C5 C10 125.1(4) . . ?
C4 C5 C10 126.7(4) . . ?
C1 C5 Rh1 71.6(3) . . ?
C4 C5 Rh1 70.8(3) . . ?
C10 C5 Rh1 127.6(3) . . ?
C44 C45 C46 120.9(5) . . ?
C38 C37 C36 119.7(5) . . ?
C24 C23 C22 119.9(5) . . ?
C39 C38 C37 118.9(5) . . ?
C15 C11 C12 108.3(4) . . ?
C15 C11 C16 127.0(4) . . ?
C12 C11 C16 124.6(4) . . ?
C15 C11 Rh2 71.7(3) . . ?
C12 C11 Rh2 68.9(3) . . ?
C16 C11 Rh2 125.2(3) . . ?
C58 C57 C56 120.3(5) . . ?
Cl4 C60 Cl5 113.1(4) . . ?
Cl3 C59 Cl2 111.0(3) . . ?
C32 C31 C30 118.3(5) . . ?
C28 C27 Rh1 75.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.086
_refine_diff_density_min         -3.536
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1457076'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H57 B Rh2 S2'
_chemical_formula_weight         962.73

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9219(5)
_cell_length_b                   13.2492(6)
_cell_length_c                   17.0937(8)
_cell_angle_alpha                106.7571(14)
_cell_angle_beta                 95.4010(15)
_cell_angle_gamma                108.6766(13)
_cell_volume                     2195.89(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49402
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7713
_reflns_number_gt                6995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0442P)²+1.9325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7713
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.739821(16) 0.762083(14) 0.639153(11) 0.01157(7) Uani 1 1 d . . .
Rh2 Rh 0.880739(16) 0.615752(14) 0.702976(11) 0.01161(7) Uani 1 1 d . . .
S1 S 0.65556(5) 0.57215(5) 0.63965(3) 0.01257(13) Uani 1 1 d . . .
S2 S 0.83221(5) 0.77577(5) 0.77662(4) 0.01392(13) Uani 1 1 d . . .
C11 C 1.0354(2) 0.5442(2) 0.68934(16) 0.0165(5) Uani 1 1 d . . .
C10 C 0.5472(3) 0.8636(2) 0.75005(16) 0.0205(5) Uani 1 1 d . . .
H10A H 0.4943 0.9109 0.7502 0.031 Uiso 1 1 calc R . .
H10B H 0.6155 0.8980 0.8013 0.031 Uiso 1 1 calc R . .
H10C H 0.4900 0.7881 0.7473 0.031 Uiso 1 1 calc R . .
C47 C 0.5014(2) 0.75814(19) 1.12370(14) 0.0137(5) Uani 1 1 d . . .
C12 C 0.9096(2) 0.4556(2) 0.67306(15) 0.0152(5) Uani 1 1 d . . .
C52 C 0.4759(2) 0.6423(2) 1.08655(14) 0.0150(5) Uani 1 1 d . . .
H52A H 0.5449 0.6150 1.0950 0.018 Uiso 1 1 calc R . .
C4 C 0.5526(2) 0.7723(2) 0.59398(15) 0.0152(5) Uani 1 1 d . . .
C26 C 0.6829(2) 0.69648(19) 0.80054(15) 0.0139(5) Uani 1 1 d . . .
C29 C 0.6406(2) 0.93667(19) 1.26178(14) 0.0137(5) Uani 1 1 d . . .
C28 C 0.9223(2) 0.7119(2) 0.62732(16) 0.0188(5) Uani 1 1 d . . .
H28A H 1.0098 0.7757 0.6455 0.023 Uiso 1 1 calc R . .
C43 C 0.6780(3) 0.9979(2) 0.99592(15) 0.0190(5) Uani 1 1 d . . .
H43A H 0.6196 1.0062 0.9555 0.023 Uiso 1 1 calc R . .
C13 C 0.8593(2) 0.4729(2) 0.74980(15) 0.0147(5) Uani 1 1 d . . .
C18 C 0.7331(2) 0.3953(2) 0.76026(17) 0.0223(6) Uani 1 1 d . . .
H18A H 0.7511 0.3395 0.7820 0.033 Uiso 1 1 calc R . .
H18B H 0.6715 0.3561 0.7061 0.033 Uiso 1 1 calc R . .
H18C H 0.6941 0.4393 0.7995 0.033 Uiso 1 1 calc R . .
C33 C 0.5392(3) 0.9720(2) 1.38407(16) 0.0200(5) Uani 1 1 d . . .
H33A H 0.4681 0.9472 1.4105 0.024 Uiso 1 1 calc R . .
C14 C 0.9509(2) 0.5727(2) 0.81041(15) 0.0147(5) Uani 1 1 d . . .
C2 C 0.7519(2) 0.8993(2) 0.58823(16) 0.0188(5) Uani 1 1 d . . .
C46 C 0.8441(2) 0.9777(2) 1.11672(15) 0.0170(5) Uani 1 1 d . . .
H46A H 0.9035 0.9738 1.1591 0.020 Uiso 1 1 calc R . .
C42 C 0.6275(2) 0.9396(2) 1.04868(15) 0.0163(5) Uani 1 1 d . . .
H42A H 0.5343 0.9073 1.0421 0.020 Uiso 1 1 calc R . .
C36 C 0.8077(2) 0.7392(2) 1.12935(16) 0.0191(5) Uani 1 1 d . . .
H36A H 0.7892 0.7431 1.0751 0.023 Uiso 1 1 calc R . .
C41 C 0.7076(2) 0.92601(19) 1.11124(14) 0.0139(5) Uani 1 1 d . . .
C44 C 0.8130(3) 1.0439(2) 1.00220(15) 0.0188(5) Uani 1 1 d . . .
H44A H 0.8480 1.0816 0.9652 0.023 Uiso 1 1 calc R . .
C15 C 1.0598(2) 0.6199(2) 0.77275(15) 0.0152(5) Uani 1 1 d . . .
C22 C 0.4789(2) 0.5342(2) 0.74657(16) 0.0180(5) Uani 1 1 d . . .
H22A H 0.4212 0.4689 0.7022 0.022 Uiso 1 1 calc R . .
C5 C 0.6110(2) 0.8539(2) 0.67595(15) 0.0161(5) Uani 1 1 d . . .
C3 C 0.6399(2) 0.7985(2) 0.53947(16) 0.0173(5) Uani 1 1 d . . .
C25 C 0.6506(2) 0.7262(2) 0.87797(15) 0.0184(5) Uani 1 1 d . . .
H25A H 0.7092 0.7906 0.9226 0.022 Uiso 1 1 calc R . .
C38 C 0.9201(3) 0.6755(2) 1.22197(19) 0.0262(6) Uani 1 1 d . . .
H38A H 0.9767 0.6371 1.2321 0.031 Uiso 1 1 calc R . .
C48 C 0.3923(2) 0.7906(2) 1.11197(16) 0.0181(5) Uani 1 1 d . . .
H48A H 0.4027 0.8674 1.1383 0.022 Uiso 1 1 calc R . .
C34 C 0.5391(2) 0.9052(2) 1.30495(15) 0.0175(5) Uani 1 1 d . . .
H34A H 0.4675 0.8352 1.2787 0.021 Uiso 1 1 calc R . .
C51 C 0.3536(2) 0.5654(2) 1.03775(15) 0.0191(5) Uani 1 1 d . . .
H51A H 0.3410 0.4878 1.0132 0.023 Uiso 1 1 calc R . .
C35 C 0.7492(2) 0.78941(19) 1.19135(15) 0.0153(5) Uani 1 1 d . . .
C49 C 0.2695(2) 0.7151(2) 1.06334(16) 0.0211(5) Uani 1 1 d . . .
H49A H 0.1989 0.7410 1.0565 0.025 Uiso 1 1 calc R . .
C45 C 0.8963(2) 1.0339(2) 1.06352(15) 0.0195(5) Uani 1 1 d . . .
H45A H 0.9893 1.0656 1.0691 0.023 Uiso 1 1 calc R . .
C8 C 0.6128(3) 0.7396(2) 0.44740(16) 0.0245(6) Uani 1 1 d . . .
H8A H 0.5663 0.7753 0.4187 0.037 Uiso 1 1 calc R . .
H8B H 0.5578 0.6598 0.4339 0.037 Uiso 1 1 calc R . .
H8C H 0.6964 0.7453 0.4291 0.037 Uiso 1 1 calc R . .
C21 C 0.5977(2) 0.60091(19) 0.73517(14) 0.0134(5) Uani 1 1 d . . .
C1 C 0.7347(2) 0.9334(2) 0.67141(16) 0.0178(5) Uani 1 1 d . . .
C40 C 0.7817(2) 0.7802(2) 1.26956(16) 0.0215(5) Uani 1 1 d . . .
H40A H 0.7457 0.8136 1.3141 0.026 Uiso 1 1 calc R . .
C19 C 0.9398(2) 0.6238(2) 0.89866(15) 0.0190(5) Uani 1 1 d . . .
H19A H 0.9779 0.5910 0.9345 0.029 Uiso 1 1 calc R . .
H19B H 0.8465 0.6081 0.9013 0.029 Uiso 1 1 calc R . .
H19C H 0.9876 0.7059 0.9179 0.029 Uiso 1 1 calc R . .
C50 C 0.2503(2) 0.6023(2) 1.02501(16) 0.0219(5) Uani 1 1 d . . .
H50A H 0.1677 0.5508 0.9905 0.026 Uiso 1 1 calc R . .
C16 C 1.1278(3) 0.5555(2) 0.63048(18) 0.0256(6) Uani 1 1 d . . .
H16A H 1.1871 0.5152 0.6373 0.038 Uiso 1 1 calc R . .
H16B H 1.1800 0.6357 0.6426 0.038 Uiso 1 1 calc R . .
H16C H 1.0770 0.5229 0.5730 0.038 Uiso 1 1 calc R . .
C9 C 0.4238(2) 0.6761(2) 0.57165(16) 0.0202(5) Uani 1 1 d . . .
H9A H 0.3530 0.6995 0.5529 0.030 Uiso 1 1 calc R . .
H9B H 0.4070 0.6538 0.6207 0.030 Uiso 1 1 calc R . .
H9C H 0.4266 0.6119 0.5267 0.030 Uiso 1 1 calc R . .
C20 C 1.1837(2) 0.7198(2) 0.81718(18) 0.0238(6) Uani 1 1 d . . .
H20A H 1.2475 0.6950 0.8431 0.036 Uiso 1 1 calc R . .
H20B H 1.1634 0.7754 0.8604 0.036 Uiso 1 1 calc R . .
H20C H 1.2214 0.7543 0.7771 0.036 Uiso 1 1 calc R . .
C24 C 0.5295(3) 0.6595(2) 0.88960(16) 0.0239(6) Uani 1 1 d . . .
H24A H 0.5054 0.6796 0.9423 0.029 Uiso 1 1 calc R . .
C37 C 0.8918(2) 0.6838(2) 1.14392(17) 0.0227(6) Uani 1 1 d . . .
H37A H 0.9299 0.6517 1.1002 0.027 Uiso 1 1 calc R . .
C30 C 0.7415(2) 1.0413(2) 1.30484(16) 0.0198(5) Uani 1 1 d . . .
H30A H 0.8120 1.0676 1.2784 0.024 Uiso 1 1 calc R . .
C17 C 0.8497(3) 0.3542(2) 0.59609(16) 0.0240(6) Uani 1 1 d . . .
H17A H 0.8819 0.2948 0.6010 0.036 Uiso 1 1 calc R . .
H17B H 0.8744 0.3747 0.5475 0.036 Uiso 1 1 calc R . .
H17C H 0.7533 0.3264 0.5891 0.036 Uiso 1 1 calc R . .
C32 C 0.6413(2) 1.0738(2) 1.42472(15) 0.0194(5) Uani 1 1 d . . .
H32A H 0.6419 1.1192 1.4792 0.023 Uiso 1 1 calc R . .
C27 C 0.8557(3) 0.6864(2) 0.54872(17) 0.0248(6) Uani 1 1 d . . .
H27A H 0.8127 0.6049 0.5155 0.030 Uiso 1 1 calc R . .
H27B H 0.8996 0.7328 0.5161 0.030 Uiso 1 1 calc R . .
C6 C 0.8231(3) 1.0363(2) 0.74224(18) 0.0274(6) Uani 1 1 d . . .
H6A H 0.7986 1.1011 0.7418 0.041 Uiso 1 1 calc R . .
H6B H 0.9150 1.0522 0.7361 0.041 Uiso 1 1 calc R . .
H6C H 0.8135 1.0228 0.7952 0.041 Uiso 1 1 calc R . .
C7 C 0.8635(3) 0.9613(2) 0.55379(19) 0.0291(6) Uani 1 1 d . . .
H7A H 0.8409 1.0180 0.5357 0.044 Uiso 1 1 calc R . .
H7B H 0.8777 0.9072 0.5061 0.044 Uiso 1 1 calc R . .
H7C H 0.9443 0.9988 0.5972 0.044 Uiso 1 1 calc R . .
C23 C 0.4453(3) 0.5650(2) 0.82504(17) 0.0229(6) Uani 1 1 d . . .
H23A H 0.3639 0.5204 0.8338 0.027 Uiso 1 1 calc R . .
B1 B 0.6487(3) 0.8528(2) 1.17207(17) 0.0141(5) Uani 1 1 d . . .
C31 C 0.7432(3) 1.1086(2) 1.38463(16) 0.0226(5) Uani 1 1 d . . .
H31A H 0.8144 1.1787 1.4116 0.027 Uiso 1 1 calc R . .
C39 C 0.8648(3) 0.7238(2) 1.28485(18) 0.0268(6) Uani 1 1 d . . .
H39A H 0.8833 0.7188 1.3387 0.032 Uiso 1 1 calc R . .


_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 C5 2.163(2) . ?
Rh1 C4 2.176(2) . ?
Rh1 C3 2.188(2) . ?
Rh1 C1 2.197(2) . ?
Rh1 C2 2.204(2) . ?
Rh1 C27 2.299(2) . ?
Rh1 C28 2.303(2) . ?
Rh1 S1 2.3895(6) . ?
Rh1 S2 2.4007(6) . ?
Rh1 Rh2 3.1832(3) . ?
Rh2 C28 2.047(2) . ?
Rh2 C12 2.167(2) . ?
Rh2 C15 2.169(2) . ?
Rh2 C11 2.186(2) . ?
Rh2 C13 2.214(2) . ?
Rh2 C14 2.214(2) . ?
Rh2 S2 2.3805(6) . ?
Rh2 S1 2.4047(6) . ?
S1 C21 1.789(2) . ?
S2 C26 1.790(2) . ?
C11 C15 1.429(4) . ?
C11 C12 1.431(3) . ?
C11 C16 1.495(3) . ?
C10 C5 1.495(3) . ?
C47 C52 1.403(3) . ?
C47 C48 1.407(3) . ?
C47 B1 1.645(3) . ?
C12 C13 1.455(3) . ?
C12 C17 1.490(3) . ?
C52 C51 1.395(3) . ?
C4 C3 1.428(3) . ?
C4 C5 1.434(3) . ?
C4 C9 1.490(3) . ?
C26 C25 1.381(3) . ?
C26 C21 1.397(3) . ?
C29 C30 1.400(3) . ?
C29 C34 1.408(3) . ?
C29 B1 1.643(3) . ?
C28 C27 1.358(4) . ?
C43 C44 1.384(4) . ?
C43 C42 1.392(3) . ?
C13 C14 1.411(3) . ?
C13 C18 1.495(3) . ?
C33 C32 1.377(4) . ?
C33 C34 1.386(4) . ?
C14 C15 1.456(3) . ?
C14 C19 1.499(3) . ?
C2 C1 1.413(4) . ?
C2 C3 1.447(4) . ?
C2 C7 1.510(3) . ?
C46 C45 1.387(3) . ?
C46 C41 1.408(3) . ?
C42 C41 1.406(3) . ?
C36 C37 1.392(4) . ?
C36 C35 1.403(3) . ?
C41 B1 1.656(3) . ?
C44 C45 1.386(4) . ?
C15 C20 1.496(3) . ?
C22 C21 1.384(3) . ?
C22 C23 1.404(4) . ?
C5 C1 1.448(3) . ?
C3 C8 1.493(3) . ?
C25 C24 1.404(4) . ?
C38 C39 1.379(4) . ?
C38 C37 1.384(4) . ?
C48 C49 1.394(4) . ?
C51 C50 1.387(4) . ?
C35 C40 1.400(3) . ?
C35 B1 1.643(3) . ?
C49 C50 1.384(4) . ?
C1 C6 1.497(4) . ?
C40 C39 1.397(4) . ?
C24 C23 1.381(4) . ?
C30 C31 1.393(4) . ?
C32 C31 1.385(4) . ?

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
C5 Rh1 C4 38.60(9) . . ?
C5 Rh1 C3 64.44(9) . . ?
C4 Rh1 C3 38.21(9) . . ?
C5 Rh1 C1 38.78(9) . . ?
C4 Rh1 C1 64.34(9) . . ?
C3 Rh1 C1 64.03(9) . . ?
C5 Rh1 C2 63.88(9) . . ?
C4 Rh1 C2 63.86(9) . . ?
C3 Rh1 C2 38.46(9) . . ?
C1 Rh1 C2 37.44(9) . . ?
C5 Rh1 C27 154.14(9) . . ?
C4 Rh1 C27 121.44(9) . . ?
C3 Rh1 C27 90.11(9) . . ?
C1 Rh1 C27 127.03(10) . . ?
C2 Rh1 C27 93.66(9) . . ?
C5 Rh1 C28 163.29(10) . . ?
C4 Rh1 C28 155.64(9) . . ?
C3 Rh1 C28 122.27(9) . . ?
C1 Rh1 C28 127.22(9) . . ?
C2 Rh1 C28 110.73(9) . . ?
C27 Rh1 C28 34.34(9) . . ?
C5 Rh1 S1 113.10(7) . . ?
C4 Rh1 S1 97.72(6) . . ?
C3 Rh1 S1 116.65(7) . . ?
C1 Rh1 S1 150.97(7) . . ?
C2 Rh1 S1 154.95(7) . . ?
C27 Rh1 S1 81.45(7) . . ?
C28 Rh1 S1 78.65(6) . . ?
C5 Rh1 S2 97.06(7) . . ?
C4 Rh1 S2 129.23(6) . . ?
C3 Rh1 S2 160.27(7) . . ?
C1 Rh1 S2 97.48(7) . . ?
C2 Rh1 S2 128.72(7) . . ?
C27 Rh1 S2 107.50(7) . . ?
C28 Rh1 S2 73.68(7) . . ?
S1 Rh1 S2 75.79(2) . . ?
C5 Rh1 Rh2 140.20(6) . . ?
C4 Rh1 Rh2 145.95(6) . . ?
C3 Rh1 Rh2 151.72(7) . . ?
C1 Rh1 Rh2 142.12(6) . . ?
C2 Rh1 Rh2 149.25(7) . . ?
C27 Rh1 Rh2 65.53(7) . . ?
C28 Rh1 Rh2 39.92(6) . . ?
S1 Rh1 Rh2 48.601(14) . . ?
S2 Rh1 Rh2 47.988(14) . . ?
C28 Rh2 C12 120.65(9) . . ?
C28 Rh2 C15 111.40(9) . . ?
C12 Rh2 C15 64.69(9) . . ?
C28 Rh2 C11 99.55(9) . . ?
C12 Rh2 C11 38.39(9) . . ?
C15 Rh2 C11 38.32(9) . . ?
C28 Rh2 C13 159.43(10) . . ?
C12 Rh2 C13 38.78(9) . . ?
C15 Rh2 C13 64.09(9) . . ?
C11 Rh2 C13 63.97(9) . . ?
C28 Rh2 C14 148.26(10) . . ?
C12 Rh2 C14 63.89(9) . . ?
C15 Rh2 C14 38.80(9) . . ?
C11 Rh2 C14 63.82(9) . . ?
C13 Rh2 C14 37.16(9) . . ?
C28 Rh2 S2 78.76(7) . . ?
C12 Rh2 S2 160.53(7) . . ?
C15 Rh2 S2 108.72(7) . . ?
C11 Rh2 S2 144.41(7) . . ?
C13 Rh2 S2 121.81(6) . . ?
C14 Rh2 S2 99.11(6) . . ?
C28 Rh2 S1 83.42(7) . . ?
C12 Rh2 S1 106.08(7) . . ?
C15 Rh2 S1 164.95(6) . . ?
C11 Rh2 S1 139.63(7) . . ?
C13 Rh2 S1 101.13(6) . . ?
C14 Rh2 S1 127.20(6) . . ?
S2 Rh2 S1 75.88(2) . . ?
C28 Rh2 Rh1 46.20(6) . . ?
C12 Rh2 Rh1 145.81(6) . . ?
C15 Rh2 Rh1 145.16(6) . . ?
C11 Rh2 Rh1 145.40(6) . . ?
C13 Rh2 Rh1 147.14(6) . . ?
C14 Rh2 Rh1 146.92(6) . . ?
S2 Rh2 Rh1 48.531(14) . . ?
S1 Rh2 Rh1 48.194(14) . . ?
C21 S1 Rh1 97.60(8) . . ?
C21 S1 Rh2 96.06(8) . . ?
Rh1 S1 Rh2 83.205(18) . . ?
C26 S2 Rh2 95.73(8) . . ?
C26 S2 Rh1 97.64(8) . . ?
Rh2 S2 Rh1 83.481(19) . . ?
C15 C11 C12 108.4(2) . . ?
C15 C11 C16 125.2(2) . . ?
C12 C11 C16 126.4(2) . . ?
C15 C11 Rh2 70.19(13) . . ?
C12 C11 Rh2 70.09(13) . . ?
C16 C11 Rh2 126.44(17) . . ?
C52 C47 C48 115.0(2) . . ?
C52 C47 B1 123.8(2) . . ?
C48 C47 B1 121.0(2) . . ?
C11 C12 C13 107.7(2) . . ?
C11 C12 C17 126.4(2) . . ?
C13 C12 C17 125.3(2) . . ?
C11 C12 Rh2 71.51(13) . . ?
C13 C12 Rh2 72.35(13) . . ?
C17 C12 Rh2 128.56(17) . . ?
C51 C52 C47 122.8(2) . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 C9 126.9(2) . . ?
C5 C4 C9 124.8(2) . . ?
C3 C4 Rh1 71.36(13) . . ?
C5 C4 Rh1 70.23(13) . . ?
C9 C4 Rh1 123.38(16) . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 S2 123.40(19) . . ?
C21 C26 S2 115.87(17) . . ?
C30 C29 C34 114.7(2) . . ?
C30 C29 B1 122.0(2) . . ?
C34 C29 B1 123.1(2) . . ?
C27 C28 Rh2 126.6(2) . . ?
C27 C28 Rh1 72.68(14) . . ?
Rh2 C28 Rh1 93.88(9) . . ?
C44 C43 C42 120.2(2) . . ?
C14 C13 C12 108.0(2) . . ?
C14 C13 C18 127.5(2) . . ?
C12 C13 C18 124.5(2) . . ?
C14 C13 Rh2 71.43(13) . . ?
C12 C13 Rh2 68.86(12) . . ?
C18 C13 Rh2 125.95(16) . . ?
C32 C33 C34 120.6(2) . . ?
C13 C14 C15 108.4(2) . . ?
C13 C14 C19 126.7(2) . . ?
C15 C14 C19 124.9(2) . . ?
C13 C14 Rh2 71.42(13) . . ?
C15 C14 Rh2 68.91(13) . . ?
C19 C14 Rh2 125.01(16) . . ?
C1 C2 C3 108.8(2) . . ?
C1 C2 C7 126.1(2) . . ?
C3 C2 C7 125.1(2) . . ?
C1 C2 Rh1 70.98(13) . . ?
C3 C2 Rh1 70.16(13) . . ?
C7 C2 Rh1 127.88(18) . . ?
C45 C46 C41 123.4(2) . . ?
C43 C42 C41 123.2(2) . . ?
C37 C36 C35 122.8(2) . . ?
C42 C41 C46 114.2(2) . . ?
C42 C41 B1 123.7(2) . . ?
C46 C41 B1 122.1(2) . . ?
C43 C44 C45 118.8(2) . . ?
C11 C15 C14 107.4(2) . . ?
C11 C15 C20 126.1(2) . . ?
C14 C15 C20 125.9(2) . . ?
C11 C15 Rh2 71.49(13) . . ?
C14 C15 Rh2 72.30(13) . . ?
C20 C15 Rh2 128.39(16) . . ?
C21 C22 C23 118.6(2) . . ?
C4 C5 C1 107.8(2) . . ?
C4 C5 C10 125.8(2) . . ?
C1 C5 C10 126.0(2) . . ?
C4 C5 Rh1 71.17(13) . . ?
C1 C5 Rh1 71.86(13) . . ?
C10 C5 Rh1 128.26(16) . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 C8 125.8(2) . . ?
C2 C3 C8 126.5(2) . . ?
C4 C3 Rh1 70.42(13) . . ?
C2 C3 Rh1 71.38(13) . . ?
C8 C3 Rh1 128.41(17) . . ?
C26 C25 C24 118.8(2) . . ?
C39 C38 C37 118.9(2) . . ?
C49 C48 C47 122.9(2) . . ?
C33 C34 C29 122.9(2) . . ?
C50 C51 C52 120.1(2) . . ?
C40 C35 C36 115.1(2) . . ?
C40 C35 B1 123.1(2) . . ?
C36 C35 B1 121.8(2) . . ?
C50 C49 C48 120.1(2) . . ?
C44 C45 C46 120.1(2) . . ?
C22 C21 C26 120.7(2) . . ?
C22 C21 S1 124.06(19) . . ?
C26 C21 S1 115.25(17) . . ?
C2 C1 C5 107.8(2) . . ?
C2 C1 C6 127.1(2) . . ?
C5 C1 C6 125.1(2) . . ?
C2 C1 Rh1 71.57(14) . . ?
C5 C1 Rh1 69.36(13) . . ?
C6 C1 Rh1 126.95(17) . . ?
C39 C40 C35 122.7(2) . . ?
C49 C50 C51 119.1(2) . . ?
C23 C24 C25 120.5(2) . . ?
C38 C37 C36 120.2(2) . . ?
C31 C30 C29 123.0(2) . . ?
C33 C32 C31 118.7(2) . . ?
C28 C27 Rh1 72.99(15) . . ?
C24 C23 C22 120.7(2) . . ?
C29 B1 C35 107.87(19) . . ?
C29 B1 C47 110.30(19) . . ?
C35 B1 C47 109.93(19) . . ?
C29 B1 C41 110.95(19) . . ?
C35 B1 C41 108.79(19) . . ?
C47 B1 C41 108.98(19) . . ?
C32 C31 C30 120.2(2) . . ?
C38 C39 C40 120.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.831
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1457069'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 Rh2 S2'
_chemical_formula_weight         616.47

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6295(4)
_cell_length_b                   9.8207(4)
_cell_length_c                   15.3103(7)
_cell_angle_alpha                100.9957(12)
_cell_angle_beta                 103.9408(12)
_cell_angle_gamma                106.2076(13)
_cell_volume                     1296.65(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      35.38

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30812
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4546
_reflns_number_gt                4154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0852P)²+8.4198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4546
_refine_ls_number_parameters     256
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.38588(6) 0.60581(6) 0.21847(3) 0.03980(19) Uani 1 1 d U . .
Rh2 Rh 0.62505(5) 0.84475(7) 0.29402(3) 0.0465(2) Uani 1 1 d U . .
S1 S 0.37914(16) 0.83608(17) 0.29071(10) 0.0363(3) Uani 1 1 d U . .
S2 S 0.49934(18) 0.75109(19) 0.13314(10) 0.0415(4) Uani 1 1 d U . .
C1 C 0.2437(6) 0.4408(6) 0.2696(3) 0.0546(18) Uani 1 1 d GU . .
C2 C 0.1674(6) 0.4242(6) 0.1735(3) 0.0504(16) Uani 1 1 d GU . .
C3 C 0.2609(6) 0.3883(6) 0.1192(3) 0.0482(16) Uani 1 1 d GU . .
C4 C 0.3950(6) 0.3826(6) 0.1818(3) 0.0559(18) Uani 1 1 d GU . .
C5 C 0.3844(6) 0.4151(6) 0.2747(3) 0.0580(19) Uani 1 1 d GU . .
C6 C 0.1898(12) 0.4817(10) 0.3515(6) 0.075(2) Uani 1 1 d U . .
H6A H 0.1299 0.3928 0.3622 0.112 Uiso 1 1 calc R . .
H6B H 0.1277 0.5425 0.3386 0.112 Uiso 1 1 calc R . .
H6C H 0.2769 0.5363 0.4068 0.112 Uiso 1 1 calc R . .
C7 C 0.0120(10) 0.4302(10) 0.1355(7) 0.070(2) Uani 1 1 d U . .
H7A H -0.0632 0.3332 0.1219 0.104 Uiso 1 1 calc R . .
H7B H 0.0043 0.4609 0.0784 0.104 Uiso 1 1 calc R . .
H7C H -0.0063 0.5003 0.1813 0.104 Uiso 1 1 calc R . .
C8 C 0.2196(10) 0.3553(9) 0.0150(5) 0.063(2) Uani 1 1 d U . .
H8A H 0.1649 0.2505 -0.0131 0.094 Uiso 1 1 calc R . .
H8B H 0.3115 0.3836 -0.0027 0.094 Uiso 1 1 calc R . .
H8C H 0.1556 0.4104 -0.0069 0.094 Uiso 1 1 calc R . .
C9 C 0.5211(11) 0.3414(10) 0.1545(7) 0.072(2) Uani 1 1 d U . .
H9A H 0.4972 0.2354 0.1416 0.109 Uiso 1 1 calc R . .
H9B H 0.6158 0.3908 0.2054 0.109 Uiso 1 1 calc R . .
H9C H 0.5316 0.3714 0.0990 0.109 Uiso 1 1 calc R . .
C10 C 0.4879(13) 0.3989(11) 0.3603(6) 0.083(3) Uani 1 1 d U . .
H10A H 0.4524 0.2978 0.3635 0.124 Uiso 1 1 calc R . .
H10B H 0.4871 0.4648 0.4160 0.124 Uiso 1 1 calc R . .
H10C H 0.5906 0.4235 0.3565 0.124 Uiso 1 1 calc R . .
C11 C 0.7772(7) 0.9435(11) 0.4383(4) 0.103(4) Uani 1 1 d GU . .
C12 C 0.7959(7) 1.0494(8) 0.3882(5) 0.105(4) Uani 1 1 d GU . .
C13 C 0.8493(7) 0.9992(6) 0.3150(4) 0.0563(18) Uani 1 1 d GU . .
C14 C 0.8636(6) 0.8622(6) 0.3199(4) 0.0463(15) Uani 1 1 d GU . .
C15 C 0.8191(7) 0.8278(8) 0.3961(4) 0.081(3) Uani 1 1 d GU . .
C16 C 0.726(2) 0.942(2) 0.5245(12) 0.178(7) Uani 1 1 d U . .
H16A H 0.8137 0.9898 0.5803 0.266 Uiso 1 1 calc R . .
H16B H 0.6782 0.8403 0.5238 0.266 Uiso 1 1 calc R . .
H16C H 0.6539 0.9934 0.5244 0.266 Uiso 1 1 calc R . .
C17 C 0.7669(18) 1.1953(19) 0.4043(13) 0.173(7) Uani 1 1 d U . .
H17A H 0.8575 1.2725 0.4482 0.259 Uiso 1 1 calc R . .
H17B H 0.6827 1.1868 0.4296 0.259 Uiso 1 1 calc R . .
H17C H 0.7421 1.2198 0.3453 0.259 Uiso 1 1 calc R . .
C18 C 0.8919(13) 1.0746(13) 0.2427(9) 0.104(4) Uani 1 1 d U . .
H18A H 0.9983 1.1367 0.2671 0.156 Uiso 1 1 calc R . .
H18B H 0.8292 1.1347 0.2291 0.156 Uiso 1 1 calc R . .
H18C H 0.8754 1.0005 0.1858 0.156 Uiso 1 1 calc R . .
C19 C 0.9185(11) 0.7675(11) 0.2581(8) 0.086(3) Uani 1 1 d U . .
H19A H 1.0281 0.7950 0.2835 0.129 Uiso 1 1 calc R . .
H19B H 0.8927 0.7810 0.1958 0.129 Uiso 1 1 calc R . .
H19C H 0.8706 0.6649 0.2547 0.129 Uiso 1 1 calc R . .
C20 C 0.8331(15) 0.6973(18) 0.4328(11) 0.142(5) Uani 1 1 d U . .
H20A H 0.9334 0.7248 0.4777 0.213 Uiso 1 1 calc R . .
H20B H 0.8187 0.6149 0.3811 0.213 Uiso 1 1 calc R . .
H20C H 0.7562 0.6690 0.4632 0.213 Uiso 1 1 calc R . .
C21 C 0.3231(6) 0.8992(6) 0.1901(4) 0.0329(12) Uani 1 1 d U . .
C22 C 0.3775(6) 0.8575(6) 0.1157(4) 0.0329(12) Uani 1 1 d U . .
C23 C 0.3345(8) 0.8976(7) 0.0354(5) 0.0459(15) Uani 1 1 d U . .
H23A H 0.3709 0.8704 -0.0146 0.055 Uiso 1 1 calc R . .
C24 C 0.2369(10) 0.9786(9) 0.0277(6) 0.063(2) Uani 1 1 d U . .
H24A H 0.2062 1.0048 -0.0279 0.076 Uiso 1 1 calc R . .
C25 C 0.1850(10) 1.0207(9) 0.1011(6) 0.063(2) Uani 1 1 d U . .
H25A H 0.1192 1.0757 0.0953 0.076 Uiso 1 1 calc R . .
C26 C 0.2289(7) 0.9827(7) 0.1833(5) 0.0435(14) Uani 1 1 d U . .
H26A H 0.1950 1.0132 0.2338 0.052 Uiso 1 1 calc R . .


_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 C3 2.183(5) . ?
Rh1 C4 2.188(5) . ?
Rh1 C2 2.195(6) . ?
Rh1 C5 2.204(5) . ?
Rh1 C1 2.208(6) . ?
Rh1 S2 2.3376(18) . ?
Rh1 S1 2.3460(15) . ?
Rh1 Rh2 2.6101(8) . ?
Rh2 C13 2.172(6) . ?
Rh2 C12 2.175(7) . ?
Rh2 C14 2.186(5) . ?
Rh2 C11 2.190(6) . ?
Rh2 C15 2.197(6) . ?
Rh2 S1 2.3335(15) . ?
Rh2 S2 2.3358(15) . ?
S1 C21 1.789(6) . ?
S2 C22 1.783(6) . ?
C1 C5 1.432(4) . ?
C1 C2 1.432(4) . ?
C1 C6 1.497(9) . ?
C2 C3 1.432(4) . ?
C2 C7 1.492(9) . ?
C3 C4 1.432(4) . ?
C3 C8 1.495(8) . ?
C4 C5 1.432(4) . ?
C4 C9 1.506(9) . ?
C5 C10 1.508(9) . ?
C11 C15 1.404(4) . ?
C11 C12 1.404(4) . ?
C11 C16 1.516(16) . ?
C12 C13 1.404(4) . ?
C12 C17 1.521(16) . ?
C13 C14 1.404(4) . ?
C13 C18 1.517(13) . ?
C14 C15 1.404(4) . ?
C14 C19 1.490(10) . ?
C15 C20 1.520(14) . ?
C21 C26 1.381(8) . ?
C21 C22 1.402(8) . ?
C22 C23 1.368(9) . ?
C23 C24 1.389(11) . ?
C24 C25 1.375(12) . ?
C25 C26 1.383(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
C3 Rh1 C4 38.25(11) . . ?
C3 Rh1 C2 38.19(11) . . ?
C4 Rh1 C2 63.84(17) . . ?
C3 Rh1 C5 63.78(17) . . ?
C4 Rh1 C5 38.07(11) . . ?
C2 Rh1 C5 63.59(16) . . ?
C3 Rh1 C1 63.71(16) . . ?
C4 Rh1 C1 63.63(17) . . ?
C2 Rh1 C1 37.96(10) . . ?
C5 Rh1 C1 37.89(10) . . ?
C3 Rh1 S2 105.28(14) . . ?
C4 Rh1 S2 111.58(15) . . ?
C2 Rh1 S2 130.02(13) . . ?
C5 Rh1 S2 144.01(14) . . ?
C1 Rh1 S2 167.81(14) . . ?
C3 Rh1 S1 147.29(13) . . ?
C4 Rh1 S1 167.20(14) . . ?
C2 Rh1 S1 114.54(13) . . ?
C5 Rh1 S1 129.19(13) . . ?
C1 Rh1 S1 106.77(13) . . ?
S2 Rh1 S1 79.52(5) . . ?
C3 Rh1 Rh2 152.43(13) . . ?
C4 Rh1 Rh2 124.28(14) . . ?
C2 Rh1 Rh2 169.39(13) . . ?
C5 Rh1 Rh2 117.60(14) . . ?
C1 Rh1 Rh2 136.17(13) . . ?
S2 Rh1 Rh2 56.01(4) . . ?
S1 Rh1 Rh2 55.87(4) . . ?
C13 Rh2 C12 37.69(13) . . ?
C13 Rh2 C14 37.59(12) . . ?
C12 Rh2 C14 62.79(19) . . ?
C13 Rh2 C11 62.77(19) . . ?
C12 Rh2 C11 37.53(12) . . ?
C14 Rh2 C11 62.55(19) . . ?
C13 Rh2 C15 62.66(19) . . ?
C12 Rh2 C15 62.61(19) . . ?
C14 Rh2 C15 37.37(12) . . ?
C11 Rh2 C15 37.33(13) . . ?
C13 Rh2 S1 141.65(14) . . ?
C12 Rh2 S1 111.83(16) . . ?
C14 Rh2 S1 171.44(15) . . ?
C11 Rh2 S1 109.01(16) . . ?
C15 Rh2 S1 134.86(16) . . ?
C13 Rh2 S2 108.24(17) . . ?
C12 Rh2 S2 136.7(3) . . ?
C14 Rh2 S2 108.70(15) . . ?
C11 Rh2 S2 170.52(17) . . ?
C15 Rh2 S2 137.4(2) . . ?
S1 Rh2 S2 79.81(5) . . ?
C13 Rh2 Rh1 157.98(16) . . ?
C12 Rh2 Rh1 164.0(2) . . ?
C14 Rh2 Rh1 127.35(14) . . ?
C11 Rh2 Rh1 131.5(2) . . ?
C15 Rh2 Rh1 116.43(19) . . ?
S1 Rh2 Rh1 56.33(4) . . ?
S2 Rh2 Rh1 56.08(5) . . ?
C21 S1 Rh2 100.98(19) . . ?
C21 S1 Rh1 100.13(19) . . ?
Rh2 S1 Rh1 67.80(4) . . ?
C22 S2 Rh2 101.60(19) . . ?
C22 S2 Rh1 100.21(19) . . ?
Rh2 S2 Rh1 67.91(5) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 125.3(5) . . ?
C2 C1 C6 126.6(5) . . ?
C5 C1 Rh1 70.9(2) . . ?
C2 C1 Rh1 70.54(19) . . ?
C6 C1 Rh1 123.0(5) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 126.0(5) . . ?
C3 C2 C7 125.8(5) . . ?
C1 C2 Rh1 71.49(19) . . ?
C3 C2 Rh1 70.4(2) . . ?
C7 C2 Rh1 127.7(4) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.8(5) . . ?
C2 C3 C8 125.1(5) . . ?
C4 C3 Rh1 71.1(2) . . ?
C2 C3 Rh1 71.37(19) . . ?
C8 C3 Rh1 125.5(5) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 126.3(5) . . ?
C5 C4 C9 125.7(5) . . ?
C3 C4 Rh1 70.68(19) . . ?
C5 C4 Rh1 71.54(19) . . ?
C9 C4 Rh1 126.0(5) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 125.1(6) . . ?
C4 C5 C10 126.1(6) . . ?
C1 C5 Rh1 71.22(19) . . ?
C4 C5 Rh1 70.4(2) . . ?
C10 C5 Rh1 132.0(5) . . ?
C15 C11 C12 108.0 . . ?
C15 C11 C16 121.2(11) . . ?
C12 C11 C16 130.7(11) . . ?
C15 C11 Rh2 71.6(2) . . ?
C12 C11 Rh2 70.6(2) . . ?
C16 C11 Rh2 124.4(8) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 C17 122.5(11) . . ?
C11 C12 C17 129.5(10) . . ?
C13 C12 Rh2 71.1(2) . . ?
C11 C12 Rh2 71.8(2) . . ?
C17 C12 Rh2 122.7(7) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C18 128.9(7) . . ?
C14 C13 C18 123.1(7) . . ?
C12 C13 Rh2 71.3(2) . . ?
C14 C13 Rh2 71.7(2) . . ?
C18 C13 Rh2 124.2(5) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 127.7(6) . . ?
C15 C14 C19 124.3(6) . . ?
C13 C14 Rh2 70.7(2) . . ?
C15 C14 Rh2 71.8(2) . . ?
C19 C14 Rh2 124.1(5) . . ?
C11 C15 C14 108.0 . . ?
C11 C15 C20 126.3(9) . . ?
C14 C15 C20 125.3(9) . . ?
C11 C15 Rh2 71.1(2) . . ?
C14 C15 Rh2 70.9(2) . . ?
C20 C15 Rh2 129.3(6) . . ?
C26 C21 C22 120.5(6) . . ?
C26 C21 S1 122.9(5) . . ?
C22 C21 S1 116.6(4) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 S2 124.1(5) . . ?
C21 C22 S2 116.3(4) . . ?
C22 C23 C24 119.9(7) . . ?
C25 C24 C23 120.4(7) . . ?
C24 C25 C26 120.5(7) . . ?
C21 C26 C25 119.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.672
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1457073'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 F6 P Rh2 S2'
_chemical_formula_weight         762.45

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9962(5)
_cell_length_b                   11.8993(6)
_cell_length_c                   13.3880(6)
_cell_angle_alpha                104.4486(16)
_cell_angle_beta                 90.0325(17)
_cell_angle_gamma                95.9034(18)
_cell_volume                     1533.36(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_T_max  0.7178
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34096
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5376
_reflns_number_gt                4588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+3.2504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5376
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.65679(3) 0.72332(2) 0.32025(2) 0.03891(10) Uani 1 1 d . . .
Rh2 Rh 0.51065(3) 0.80567(2) 0.19057(2) 0.04057(10) Uani 1 1 d . . .
S1 S 0.50235(10) 0.86427(8) 0.37354(7) 0.0464(2) Uani 1 1 d . . .
S2 S 0.45476(10) 0.62514(8) 0.23245(8) 0.0489(2) Uani 1 1 d . . .
P1 P 0.97823(12) 0.76715(11) 0.79328(10) 0.0636(3) Uani 1 1 d . . .
C21 C 0.3618(4) 0.7729(4) 0.3988(3) 0.0515(9) Uani 1 1 d . . .
F6 F 1.1316(3) 0.7581(4) 0.8061(4) 0.1267(14) Uani 1 1 d . . .
C3 C 0.8060(4) 0.7736(4) 0.4448(3) 0.0583(11) Uani 1 1 d . . .
F5 F 0.9727(4) 0.6715(4) 0.6876(3) 0.1382(17) Uani 1 1 d . . .
C12 C 0.5922(5) 0.8953(5) 0.0774(3) 0.0654(12) Uani 1 1 d . . .
F4 F 0.9817(4) 0.8623(4) 0.8964(3) 0.1345(15) Uani 1 1 d . . .
C26 C 0.3376(4) 0.6630(4) 0.3323(3) 0.0547(10) Uani 1 1 d . . .
C4 C 0.7294(4) 0.6667(4) 0.4504(3) 0.0532(9) Uani 1 1 d . . .
C1 C 0.8377(4) 0.6360(4) 0.2946(3) 0.0594(11) Uani 1 1 d . . .
F3 F 0.8238(4) 0.7745(4) 0.7809(4) 0.1390(16) Uani 1 1 d . . .
C13 C 0.5016(6) 0.9625(4) 0.1388(3) 0.0724(14) Uani 1 1 d . . .
C5 C 0.7521(4) 0.5819(4) 0.3573(3) 0.0545(10) Uani 1 1 d . . .
F2 F 1.0143(5) 0.8641(4) 0.7355(4) 0.1311(14) Uani 1 1 d . . .
F1 F 0.9412(5) 0.6702(4) 0.8513(4) 0.1493(18) Uani 1 1 d . . .
C2 C 0.8721(4) 0.7545(4) 0.3501(4) 0.0639(12) Uani 1 1 d . . .
C9 C 0.6489(6) 0.6469(5) 0.5387(4) 0.0816(15) Uani 1 1 d . . .
H9A H 0.7047 0.6217 0.5855 0.122 Uiso 1 1 calc R . .
H9B H 0.5752 0.5880 0.5138 0.122 Uiso 1 1 calc R . .
H9C H 0.6145 0.7182 0.5741 0.122 Uiso 1 1 calc R . .
C25 C 0.2288(5) 0.5864(5) 0.3450(5) 0.0835(17) Uani 1 1 d . . .
H25A H 0.2117 0.5132 0.2993 0.100 Uiso 1 1 calc R . .
C15 C 0.3865(6) 0.7896(5) 0.0555(4) 0.0811(16) Uani 1 1 d . . .
C11 C 0.5225(6) 0.7872(4) 0.0273(3) 0.0707(13) Uani 1 1 d . . .
C14 C 0.3718(5) 0.8971(6) 0.1261(4) 0.0804(16) Uani 1 1 d . . .
C8 C 0.8174(6) 0.8852(4) 0.5281(4) 0.0923(18) Uani 1 1 d . . .
H8A H 0.8914 0.8864 0.5741 0.138 Uiso 1 1 calc R . .
H8B H 0.7357 0.8905 0.5658 0.138 Uiso 1 1 calc R . .
H8C H 0.8323 0.9502 0.4975 0.138 Uiso 1 1 calc R . .
C10 C 0.6946(6) 0.4559(4) 0.3316(5) 0.0801(15) Uani 1 1 d . . .
H10A H 0.7556 0.4107 0.3558 0.120 Uiso 1 1 calc R . .
H10B H 0.6816 0.4276 0.2582 0.120 Uiso 1 1 calc R . .
H10C H 0.6097 0.4490 0.3644 0.120 Uiso 1 1 calc R . .
C7 C 0.9677(5) 0.8410(6) 0.3133(6) 0.109(2) Uani 1 1 d . . .
H7A H 1.0573 0.8383 0.3378 0.164 Uiso 1 1 calc R . .
H7B H 0.9414 0.9180 0.3394 0.164 Uiso 1 1 calc R . .
H7C H 0.9653 0.8217 0.2393 0.164 Uiso 1 1 calc R . .
C6 C 0.8923(6) 0.5760(6) 0.1925(5) 0.100(2) Uani 1 1 d . . .
H6A H 0.9744 0.5453 0.2041 0.151 Uiso 1 1 calc R . .
H6B H 0.9095 0.6311 0.1513 0.151 Uiso 1 1 calc R . .
H6C H 0.8276 0.5134 0.1572 0.151 Uiso 1 1 calc R . .
C23 C 0.1714(7) 0.7271(9) 0.4947(6) 0.116(3) Uani 1 1 d . . .
H23A H 0.1155 0.7474 0.5505 0.139 Uiso 1 1 calc R . .
C16 C 0.5797(10) 0.6892(6) -0.0494(4) 0.143(3) Uani 1 1 d . . .
H16A H 0.5730 0.7015 -0.1174 0.214 Uiso 1 1 calc R . .
H16B H 0.5300 0.6162 -0.0481 0.214 Uiso 1 1 calc R . .
H16C H 0.6725 0.6878 -0.0317 0.214 Uiso 1 1 calc R . .
C17 C 0.7388(6) 0.9339(7) 0.0658(6) 0.127(3) Uani 1 1 d . . .
H17A H 0.7476 0.9719 0.0104 0.190 Uiso 1 1 calc R . .
H17B H 0.7885 0.8671 0.0509 0.190 Uiso 1 1 calc R . .
H17C H 0.7734 0.9873 0.1288 0.190 Uiso 1 1 calc R . .
C24 C 0.1469(6) 0.6210(8) 0.4267(7) 0.117(3) Uani 1 1 d . . .
H24A H 0.0730 0.5707 0.4357 0.141 Uiso 1 1 calc R . .
C18 C 0.5342(11) 1.0853(5) 0.2044(5) 0.146(4) Uani 1 1 d . . .
H18A H 0.5220 1.1397 0.1639 0.219 Uiso 1 1 calc R . .
H18B H 0.6260 1.0958 0.2292 0.219 Uiso 1 1 calc R . .
H18C H 0.4756 1.0985 0.2620 0.219 Uiso 1 1 calc R . .
C19 C 0.2442(8) 0.9389(10) 0.1735(7) 0.177(5) Uani 1 1 d . . .
H19A H 0.2016 0.9777 0.1293 0.265 Uiso 1 1 calc R . .
H19B H 0.2647 0.9923 0.2397 0.265 Uiso 1 1 calc R . .
H19C H 0.1847 0.8734 0.1819 0.265 Uiso 1 1 calc R . .
C20 C 0.2747(9) 0.6934(9) 0.0174(7) 0.183(5) Uani 1 1 d . . .
H20A H 0.2337 0.7038 -0.0441 0.275 Uiso 1 1 calc R . .
H20B H 0.2085 0.6957 0.0696 0.275 Uiso 1 1 calc R . .
H20C H 0.3105 0.6194 0.0024 0.275 Uiso 1 1 calc R . .
H35 H 0.684(4) 0.781(4) 0.210(3) 0.067(13) Uiso 1 1 d . . .
C22 C 0.2795(5) 0.8063(5) 0.4818(4) 0.0799(16) Uani 1 1 d . . .
H22A H 0.2958 0.8794 0.5278 0.096 Uiso 1 1 calc R . .


_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 C3 2.164(4) . ?
Rh1 C2 2.166(4) . ?
Rh1 C1 2.163(4) . ?
Rh1 C5 2.175(4) . ?
Rh1 C4 2.168(4) . ?
Rh1 S1 2.3754(10) . ?
Rh1 S2 2.3774(10) . ?
Rh1 Rh2 2.6924(4) . ?
Rh2 C11 2.146(4) . ?
Rh2 C14 2.152(4) . ?
Rh2 C15 2.151(4) . ?
Rh2 C13 2.156(4) . ?
Rh2 C12 2.174(4) . ?
Rh2 S2 2.3655(10) . ?
Rh2 S1 2.3777(9) . ?
S1 C21 1.772(4) . ?
S2 C26 1.781(5) . ?
P1 F6 1.561(4) . ?
P1 F4 1.549(4) . ?
P1 F3 1.566(4) . ?
P1 F2 1.555(4) . ?
P1 F1 1.560(4) . ?
P1 F5 1.576(4) . ?
C21 C22 1.385(6) . ?
C21 C26 1.384(6) . ?
C3 C2 1.409(7) . ?
C3 C4 1.433(6) . ?
C3 C8 1.500(6) . ?
C12 C13 1.399(7) . ?
C12 C11 1.406(7) . ?
C12 C17 1.509(7) . ?
C26 C25 1.384(6) . ?
C4 C5 1.429(6) . ?
C4 C9 1.485(6) . ?
C1 C2 1.427(7) . ?
C1 C5 1.417(6) . ?
C1 C6 1.506(7) . ?
C13 C14 1.429(8) . ?
C13 C18 1.508(8) . ?
C5 C10 1.504(6) . ?
C2 C7 1.505(7) . ?
C25 C24 1.372(10) . ?
C15 C11 1.413(8) . ?
C15 C14 1.409(8) . ?
C15 C20 1.505(8) . ?
C11 C16 1.511(7) . ?
C14 C19 1.500(7) . ?
C23 C24 1.358(11) . ?
C23 C22 1.399(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
C3 Rh1 C2 37.99(18) . . ?
C3 Rh1 C1 64.24(17) . . ?
C2 Rh1 C1 38.49(18) . . ?
C3 Rh1 C5 63.94(16) . . ?
C2 Rh1 C5 63.77(16) . . ?
C1 Rh1 C5 38.14(16) . . ?
C3 Rh1 C4 38.65(16) . . ?
C2 Rh1 C4 64.33(17) . . ?
C1 Rh1 C4 64.62(16) . . ?
C5 Rh1 C4 38.41(16) . . ?
C3 Rh1 S1 102.09(12) . . ?
C2 Rh1 S1 125.16(14) . . ?
C1 Rh1 S1 163.64(13) . . ?
C5 Rh1 S1 145.91(12) . . ?
C4 Rh1 S1 111.03(12) . . ?
C3 Rh1 S2 156.14(13) . . ?
C2 Rh1 S2 155.54(14) . . ?
C1 Rh1 S2 118.29(13) . . ?
C5 Rh1 S2 102.56(11) . . ?
C4 Rh1 S2 118.60(11) . . ?
S1 Rh1 S2 77.91(3) . . ?
C3 Rh1 Rh2 143.72(11) . . ?
C2 Rh1 Rh2 127.75(12) . . ?
C1 Rh1 Rh2 130.30(12) . . ?
C5 Rh1 Rh2 150.56(11) . . ?
C4 Rh1 Rh2 164.88(12) . . ?
S1 Rh1 Rh2 55.54(2) . . ?
S2 Rh1 Rh2 55.20(2) . . ?
C11 Rh2 C14 64.61(19) . . ?
C11 Rh2 C15 38.4(2) . . ?
C14 Rh2 C15 38.2(2) . . ?
C11 Rh2 C13 63.73(18) . . ?
C14 Rh2 C13 38.8(2) . . ?
C15 Rh2 C13 63.7(2) . . ?
C11 Rh2 C12 37.97(19) . . ?
C14 Rh2 C12 64.20(18) . . ?
C15 Rh2 C12 63.51(19) . . ?
C13 Rh2 C12 37.70(18) . . ?
C11 Rh2 S2 112.55(14) . . ?
C14 Rh2 S2 124.77(18) . . ?
C15 Rh2 S2 102.94(15) . . ?
C13 Rh2 S2 163.52(17) . . ?
C12 Rh2 S2 147.08(14) . . ?
C11 Rh2 S1 169.26(14) . . ?
C14 Rh2 S1 108.73(15) . . ?
C15 Rh2 S1 140.40(18) . . ?
C13 Rh2 S1 105.69(12) . . ?
C12 Rh2 S1 132.22(14) . . ?
S2 Rh2 S1 78.10(3) . . ?
C11 Rh2 Rh1 131.10(13) . . ?
C14 Rh2 Rh1 164.17(15) . . ?
C15 Rh2 Rh1 154.35(17) . . ?
C13 Rh2 Rh1 139.74(16) . . ?
C12 Rh2 Rh1 125.44(12) . . ?
S2 Rh2 Rh1 55.62(2) . . ?
S1 Rh2 Rh1 55.46(2) . . ?
C21 S1 Rh1 99.71(13) . . ?
C21 S1 Rh2 102.15(14) . . ?
Rh1 S1 Rh2 69.01(3) . . ?
C26 S2 Rh2 101.75(13) . . ?
C26 S2 Rh1 100.11(14) . . ?
Rh2 S2 Rh1 69.18(3) . . ?
F6 P1 F4 90.5(2) . . ?
F6 P1 F3 179.1(3) . . ?
F4 P1 F3 89.7(2) . . ?
F6 P1 F2 88.9(3) . . ?
F4 P1 F2 89.4(3) . . ?
F3 P1 F2 92.0(3) . . ?
F6 P1 F1 91.5(3) . . ?
F4 P1 F1 90.5(3) . . ?
F3 P1 F1 87.7(3) . . ?
F2 P1 F1 179.6(3) . . ?
F6 P1 F5 90.3(2) . . ?
F4 P1 F5 179.0(3) . . ?
F3 P1 F5 89.5(3) . . ?
F2 P1 F5 90.1(3) . . ?
F1 P1 F5 90.1(3) . . ?
C22 C21 C26 120.1(4) . . ?
C22 C21 S1 122.9(4) . . ?
C26 C21 S1 117.0(3) . . ?
C2 C3 C4 108.5(4) . . ?
C2 C3 C8 126.1(5) . . ?
C4 C3 C8 125.4(5) . . ?
C2 C3 Rh1 71.1(2) . . ?
C4 C3 Rh1 70.8(2) . . ?
C8 C3 Rh1 125.7(3) . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 C17 125.6(6) . . ?
C11 C12 C17 126.2(5) . . ?
C13 C12 Rh2 70.5(2) . . ?
C11 C12 Rh2 69.9(3) . . ?
C17 C12 Rh2 126.1(4) . . ?
C25 C26 C21 121.1(5) . . ?
C25 C26 S2 122.3(4) . . ?
C21 C26 S2 116.7(3) . . ?
C5 C4 C3 106.8(4) . . ?
C5 C4 C9 126.8(4) . . ?
C3 C4 C9 126.3(4) . . ?
C5 C4 Rh1 71.1(2) . . ?
C3 C4 Rh1 70.5(2) . . ?
C9 C4 Rh1 126.1(3) . . ?
C2 C1 C5 107.5(4) . . ?
C2 C1 C6 126.4(5) . . ?
C5 C1 C6 125.9(5) . . ?
C2 C1 Rh1 70.9(2) . . ?
C5 C1 Rh1 71.4(2) . . ?
C6 C1 Rh1 127.3(3) . . ?
C12 C13 C14 108.7(5) . . ?
C12 C13 C18 125.6(6) . . ?
C14 C13 C18 125.6(6) . . ?
C12 C13 Rh2 71.9(3) . . ?
C14 C13 Rh2 70.5(3) . . ?
C18 C13 Rh2 125.4(4) . . ?
C1 C5 C4 108.8(4) . . ?
C1 C5 C10 126.1(4) . . ?
C4 C5 C10 125.0(4) . . ?
C1 C5 Rh1 70.5(2) . . ?
C4 C5 Rh1 70.5(2) . . ?
C10 C5 Rh1 125.3(3) . . ?
C3 C2 C1 108.4(4) . . ?
C3 C2 C7 126.9(5) . . ?
C1 C2 C7 124.7(5) . . ?
C3 C2 Rh1 70.9(2) . . ?
C1 C2 Rh1 70.6(2) . . ?
C7 C2 Rh1 126.1(3) . . ?
C24 C25 C26 118.3(6) . . ?
C11 C15 C14 108.9(5) . . ?
C11 C15 C20 126.0(7) . . ?
C14 C15 C20 125.1(7) . . ?
C11 C15 Rh2 70.6(3) . . ?
C14 C15 Rh2 70.9(3) . . ?
C20 C15 Rh2 124.2(4) . . ?
C15 C11 C12 107.7(4) . . ?
C15 C11 C16 125.8(6) . . ?
C12 C11 C16 126.3(6) . . ?
C15 C11 Rh2 71.0(3) . . ?
C12 C11 Rh2 72.1(2) . . ?
C16 C11 Rh2 126.0(4) . . ?
C13 C14 C15 106.4(4) . . ?
C13 C14 C19 126.3(7) . . ?
C15 C14 C19 127.2(7) . . ?
C13 C14 Rh2 70.8(3) . . ?
C15 C14 Rh2 70.8(3) . . ?
C19 C14 Rh2 126.3(4) . . ?
C24 C23 C22 120.7(6) . . ?
C25 C24 C23 121.6(6) . . ?
C21 C22 C23 118.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1457074'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H63 B Rh2 S2'
_chemical_formula_weight         1004.80

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc   '

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   19.4748(9)
_cell_length_b                   10.6687(4)
_cell_length_c                   23.5138(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.023(2)
_cell_angle_gamma                90.00
_cell_volume                     4695.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    96(2)
_cell_measurement_reflns_used    9225
_cell_measurement_theta_min      2.575
_cell_measurement_theta_max      27.507

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_T_max  0.8073
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      96(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48368
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8198
_reflns_number_gt                8153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0415P)²+27.3302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.97(2)
_refine_ls_number_reflns         8198
_refine_ls_number_parameters     529
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh 0.518893(13) 0.63400(3) 0.555715(12) 0.01052(6) Uani 1 1 d U . .
Rh1 Rh 0.480918(14) 0.81274(3) 0.444266(12) 0.01052(6) Uani 1 1 d U . .
S2 S 0.55601(6) 0.84305(10) 0.54336(5) 0.0183(2) Uani 1 1 d U . .
S1 S 0.40927(5) 0.73951(9) 0.50552(4) 0.01052(6) Uani 1 1 d U . .
C1 C 0.4393(2) 0.9965(4) 0.41332(18) 0.0135(8) Uani 1 1 d . . .
C12 C 0.4825(2) 0.4704(4) 0.59281(18) 0.0148(8) Uani 1 1 d . . .
C5 C 0.5124(2) 0.9905(4) 0.41308(17) 0.0114(8) Uani 1 1 d U . .
C48 C 0.9212(3) 0.3766(4) 0.7692(2) 0.0191(10) Uani 1 1 d . . .
H48A H 0.9272 0.4569 0.7538 0.023 Uiso 1 1 calc R . .
C41 C 0.5764(2) 0.3324(4) 0.7282(2) 0.0177(9) Uani 1 1 d . . .
H41A H 0.5300 0.3251 0.7015 0.021 Uiso 1 1 calc R . .
C10 C 0.5708(2) 1.0741(4) 0.44789(19) 0.0163(9) Uani 1 1 d . . .
H10A H 0.5745 1.1481 0.4242 0.024 Uiso 1 1 calc R . .
H10B H 0.6162 1.0284 0.4579 0.024 Uiso 1 1 calc R . .
H10C H 0.5598 1.1006 0.4843 0.024 Uiso 1 1 calc R . .
C15 C 0.5583(2) 0.6125(4) 0.65258(18) 0.0123(8) Uani 1 1 d U . .
C3 C 0.4496(3) 0.8416(4) 0.34714(19) 0.0187(9) Uani 1 1 d . . .
C32 C 0.7511(2) 0.0449(4) 0.81434(18) 0.0128(8) Uani 1 1 d . . .
C11 C 0.4874(2) 0.5716(4) 0.63510(18) 0.0150(8) Uani 1 1 d . . .
C2 C 0.4004(2) 0.9036(4) 0.37265(19) 0.0153(8) Uani 1 1 d . . .
C13 C 0.5534(2) 0.4454(4) 0.58751(18) 0.0146(8) Uani 1 1 d . . .
C40 C 0.5915(2) 0.4289(4) 0.7696(2) 0.0193(9) Uani 1 1 d . . .
H40A H 0.5558 0.4885 0.7710 0.023 Uiso 1 1 calc R . .
C4 C 0.5201(2) 0.8936(4) 0.37368(19) 0.0141(8) Uani 1 1 d . . .
C16 C 0.4261(3) 0.6181(5) 0.6564(2) 0.0207(10) Uani 1 1 d . . .
H16A H 0.4253 0.5733 0.6926 0.031 Uiso 1 1 calc R . .
H16B H 0.3812 0.6033 0.6258 0.031 Uiso 1 1 calc R . .
H16C H 0.4319 0.7081 0.6647 0.031 Uiso 1 1 calc R . .
C55 C 0.7670(2) -0.0423(4) 0.69019(19) 0.0145(8) Uani 1 1 d . . .
H55A H 0.7824 -0.0953 0.7238 0.017 Uiso 1 1 calc R . .
C50 C 0.7498(2) 0.0826(4) 0.69852(18) 0.0127(8) Uani 1 1 d . . .
C36 C 0.6928(2) -0.1391(4) 0.8439(2) 0.0182(9) Uani 1 1 d . . .
H36A H 0.6607 -0.2077 0.8330 0.022 Uiso 1 1 calc R . .
C6 C 0.4073(3) 1.0925(4) 0.4446(2) 0.0218(10) Uani 1 1 d . . .
H6A H 0.3936 1.1665 0.4193 0.033 Uiso 1 1 calc R . .
H6B H 0.4423 1.1167 0.4816 0.033 Uiso 1 1 calc R . .
H6C H 0.3649 1.0574 0.4535 0.033 Uiso 1 1 calc R . .
C17 C 0.4173(2) 0.3946(4) 0.5649(2) 0.0217(9) Uani 1 1 d . . .
H17A H 0.4136 0.3250 0.5911 0.033 Uiso 1 1 calc R . .
H17B H 0.4207 0.3614 0.5269 0.033 Uiso 1 1 calc R . .
H17C H 0.3748 0.4479 0.5583 0.033 Uiso 1 1 calc R . .
C42 C 0.6293(2) 0.2468(4) 0.72582(18) 0.0160(8) Uani 1 1 d . . .
H42A H 0.6179 0.1815 0.6973 0.019 Uiso 1 1 calc R . .
C21 C 0.4226(2) 0.8676(4) 0.55558(18) 0.0181(9) Uani 1 1 d . . .
C44 C 0.8405(2) 0.2079(4) 0.78058(17) 0.0147(8) Uani 1 1 d . . .
C9 C 0.5852(3) 0.8640(5) 0.3546(2) 0.0247(11) Uani 1 1 d . . .
H9A H 0.5869 0.9184 0.3214 0.037 Uiso 1 1 calc R . .
H9B H 0.5836 0.7761 0.3421 0.037 Uiso 1 1 calc R . .
H9C H 0.6278 0.8780 0.3876 0.037 Uiso 1 1 calc R . .
C39 C 0.6583(2) 0.4370(4) 0.8081(2) 0.0198(9) Uani 1 1 d . . .
H39A H 0.6690 0.5015 0.8371 0.024 Uiso 1 1 calc R . .
C14 C 0.5997(2) 0.5367(4) 0.62306(18) 0.0144(8) Uani 1 1 d . . .
C20 C 0.5898(2) 0.7170(4) 0.69522(18) 0.0199(9) Uani 1 1 d . . .
H20A H 0.6035 0.6843 0.7357 0.030 Uiso 1 1 calc R . .
H20B H 0.5543 0.7837 0.6919 0.030 Uiso 1 1 calc R . .
H20C H 0.6321 0.7509 0.6857 0.030 Uiso 1 1 calc R . .
C38 C 0.7108(2) 0.3504(4) 0.80488(19) 0.0171(9) Uani 1 1 d . . .
H38A H 0.7568 0.3583 0.8320 0.021 Uiso 1 1 calc R . .
C35 C 0.7288(2) -0.1199(4) 0.90268(19) 0.0180(9) Uani 1 1 d . . .
H35A H 0.7222 -0.1757 0.9322 0.022 Uiso 1 1 calc R . .
C33 C 0.7844(2) 0.0612(4) 0.87486(19) 0.0177(9) Uani 1 1 d . . .
H33A H 0.8154 0.1308 0.8869 0.021 Uiso 1 1 calc R . .
C28 C 0.5360(3) 0.6198(4) 0.4720(2) 0.0222(10) Uani 1 1 d . . .
C19 C 0.6797(2) 0.5390(4) 0.6367(2) 0.0203(9) Uani 1 1 d . . .
H19A H 0.7004 0.4840 0.6704 0.030 Uiso 1 1 calc R . .
H19B H 0.6969 0.6249 0.6464 0.030 Uiso 1 1 calc R . .
H19C H 0.6940 0.5098 0.6021 0.030 Uiso 1 1 calc R . .
C34 C 0.7742(2) -0.0196(4) 0.91805(18) 0.0185(9) Uani 1 1 d . . .
H34A H 0.7988 -0.0054 0.9584 0.022 Uiso 1 1 calc R . .
C45 C 0.9021(2) 0.1418(4) 0.81135(19) 0.0199(9) Uani 1 1 d . . .
H45A H 0.8966 0.0601 0.8255 0.024 Uiso 1 1 calc R . .
C37 C 0.7034(2) -0.0575(4) 0.80049(18) 0.0148(8) Uani 1 1 d . . .
H37A H 0.6778 -0.0715 0.7604 0.018 Uiso 1 1 calc R . .
C43 C 0.6992(2) 0.2527(4) 0.76385(17) 0.0130(8) Uani 1 1 d . . .
C18 C 0.5728(3) 0.3407(4) 0.5537(2) 0.0224(10) Uani 1 1 d . . .
H18A H 0.5861 0.2673 0.5795 0.034 Uiso 1 1 calc R . .
H18B H 0.6133 0.3657 0.5391 0.034 Uiso 1 1 calc R . .
H18C H 0.5319 0.3197 0.5201 0.034 Uiso 1 1 calc R . .
C47 C 0.9807(2) 0.3086(4) 0.8008(2) 0.0219(10) Uani 1 1 d . . .
H47A H 1.0274 0.3425 0.8079 0.026 Uiso 1 1 calc R . .
C7 C 0.3223(2) 0.8793(5) 0.3565(2) 0.0255(10) Uani 1 1 d . . .
H7A H 0.2983 0.9322 0.3228 0.038 Uiso 1 1 calc R . .
H7B H 0.3039 0.8987 0.3903 0.038 Uiso 1 1 calc R . .
H7C H 0.3132 0.7909 0.3456 0.038 Uiso 1 1 calc R . .
C29 C 0.6101(3) 0.6066(5) 0.4640(2) 0.0267(11) Uani 1 1 d . . .
H29A H 0.6052 0.6096 0.4210 0.032 Uiso 1 1 calc R . .
H29B H 0.6275 0.5216 0.4777 0.032 Uiso 1 1 calc R . .
C8 C 0.4301(3) 0.7485(5) 0.2980(2) 0.0307(11) Uani 1 1 d . . .
H8A H 0.4191 0.7924 0.2600 0.046 Uiso 1 1 calc R . .
H8B H 0.3882 0.7007 0.3008 0.046 Uiso 1 1 calc R . .
H8C H 0.4703 0.6911 0.3010 0.046 Uiso 1 1 calc R . .
C53 C 0.7400(2) -0.0171(4) 0.58423(19) 0.0188(9) Uani 1 1 d . . .
H53A H 0.7358 -0.0510 0.5461 0.023 Uiso 1 1 calc R . .
C52 C 0.7239(2) 0.1074(4) 0.59083(19) 0.0185(9) Uani 1 1 d . . .
H52A H 0.7094 0.1599 0.5570 0.022 Uiso 1 1 calc R . .
C27 C 0.4801(3) 0.6014(4) 0.4250(2) 0.0234(10) Uani 1 1 d . . .
H27A H 0.4399 0.5531 0.4321 0.028 Uiso 1 1 calc R . .
H27B H 0.4914 0.5771 0.3879 0.028 Uiso 1 1 calc R . .
C49 C 0.8536(2) 0.3269(4) 0.76024(18) 0.0163(9) Uani 1 1 d . . .
H49A H 0.8138 0.3758 0.7393 0.020 Uiso 1 1 calc R . .
C51 C 0.7289(2) 0.1565(4) 0.64673(18) 0.0173(8) Uani 1 1 d . . .
H51A H 0.7178 0.2424 0.6501 0.021 Uiso 1 1 calc R . .
B1 B 0.7598(2) 0.1467(4) 0.76402(19) 0.0130(9) Uani 1 1 d . . .
C54 C 0.7623(2) -0.0915(4) 0.6343(2) 0.0201(9) Uani 1 1 d . . .
H54A H 0.7744 -0.1767 0.6305 0.024 Uiso 1 1 calc R . .
C22 C 0.3701(3) 0.9158(5) 0.5794(2) 0.0290(11) Uani 1 1 d . . .
H22A H 0.3231 0.8822 0.5679 0.035 Uiso 1 1 calc R . .
C23 C 0.3868(3) 1.0129(5) 0.6197(2) 0.0340(12) Uani 1 1 d . . .
H23A H 0.3508 1.0471 0.6354 0.041 Uiso 1 1 calc R . .
C26 C 0.4914(2) 0.9169(4) 0.57381(19) 0.0189(9) Uani 1 1 d . . .
C30 C 0.6687(3) 0.6987(5) 0.4937(2) 0.0298(11) Uani 1 1 d . . .
H30A H 0.6737 0.6994 0.5367 0.036 Uiso 1 1 calc R . .
H30B H 0.6542 0.7839 0.4783 0.036 Uiso 1 1 calc R . .
C46 C 0.9702(2) 0.1899(4) 0.8219(2) 0.0224(10) Uani 1 1 d . . .
H46A H 1.0101 0.1422 0.8436 0.027 Uiso 1 1 calc R . .
C25 C 0.5089(3) 1.0125(4) 0.6144(2) 0.0302(11) Uani 1 1 d . . .
H25A H 0.5561 1.0453 0.6264 0.036 Uiso 1 1 calc R . .
C24 C 0.4550(4) 1.0607(5) 0.6375(2) 0.0379(14) Uani 1 1 d . . .
H24A H 0.4657 1.1267 0.6656 0.046 Uiso 1 1 calc R . .
C31 C 0.7405(3) 0.6683(6) 0.4839(3) 0.0374(13) Uani 1 1 d . . .
H31C H 0.7758 0.7307 0.5042 0.056 Uiso 1 1 calc R . .
H31D H 0.7365 0.6696 0.4414 0.056 Uiso 1 1 calc R . .
H31A H 0.7559 0.5848 0.4998 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh2 C28 2.091(4) . ?
Rh2 C14 2.165(4) . ?
Rh2 C12 2.157(4) . ?
Rh2 C13 2.187(4) . ?
Rh2 C15 2.206(4) . ?
Rh2 C11 2.221(4) . ?
Rh2 S2 2.3868(11) . ?
Rh2 S1 2.4138(9) . ?
Rh2 Rh1 3.1592(4) . ?
Rh1 C1 2.168(4) . ?
Rh1 C5 2.181(4) . ?
Rh1 C2 2.185(4) . ?
Rh1 C4 2.186(4) . ?
Rh1 C3 2.217(4) . ?
Rh1 C27 2.299(4) . ?
Rh1 C28 2.329(4) . ?
Rh1 S1 2.3960(9) . ?
Rh1 S2 2.4065(11) . ?
S2 C26 1.792(5) . ?
S1 C21 1.775(4) . ?
C1 C5 1.427(6) . ?
C1 C2 1.439(6) . ?
C1 C6 1.494(6) . ?
C12 C13 1.445(6) . ?
C12 C11 1.453(6) . ?
C12 C17 1.495(6) . ?
C5 C4 1.423(6) . ?
C5 C10 1.498(6) . ?
C48 C49 1.381(7) . ?
C48 C47 1.395(7) . ?
C41 C40 1.391(7) . ?
C41 C42 1.389(6) . ?
C15 C11 1.396(6) . ?
C15 C14 1.447(6) . ?
C15 C20 1.513(6) . ?
C3 C2 1.425(7) . ?
C3 C4 1.452(6) . ?
C3 C8 1.491(6) . ?
C32 C33 1.402(6) . ?
C32 C37 1.412(6) . ?
C32 B1 1.649(6) . ?
C11 C16 1.501(6) . ?
C2 C7 1.486(6) . ?
C13 C14 1.431(6) . ?
C13 C18 1.480(6) . ?
C40 C39 1.368(6) . ?
C4 C9 1.490(6) . ?
C55 C50 1.401(6) . ?
C55 C54 1.393(6) . ?
C50 C51 1.413(6) . ?
C50 B1 1.647(6) . ?
C36 C35 1.381(6) . ?
C36 C37 1.401(6) . ?
C42 C43 1.408(6) . ?
C21 C22 1.392(7) . ?
C21 C26 1.394(6) . ?
C44 C45 1.408(6) . ?
C44 C49 1.405(6) . ?
C44 B1 1.645(6) . ?
C39 C38 1.395(6) . ?
C14 C19 1.502(6) . ?
C38 C43 1.396(6) . ?
C35 C34 1.371(7) . ?
C33 C34 1.388(6) . ?
C28 C27 1.334(7) . ?
C28 C29 1.513(7) . ?
C45 C46 1.379(7) . ?
C43 B1 1.635(6) . ?
C47 C46 1.395(7) . ?
C29 C30 1.521(8) . ?
C53 C54 1.387(7) . ?
C53 C52 1.383(7) . ?
C52 C51 1.393(6) . ?
C22 C23 1.382(8) . ?
C23 C24 1.375(9) . ?
C26 C25 1.374(7) . ?
C30 C31 1.514(7) . ?
C25 C24 1.407(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
C28 Rh2 C14 112.42(17) . . ?
C28 Rh2 C12 118.56(17) . . ?
C14 Rh2 C12 64.53(15) . . ?
C28 Rh2 C13 98.15(16) . . ?
C14 Rh2 C13 38.38(15) . . ?
C12 Rh2 C13 38.84(16) . . ?
C28 Rh2 C15 149.81(17) . . ?
C14 Rh2 C15 38.67(16) . . ?
C12 Rh2 C15 63.73(15) . . ?
C13 Rh2 C15 64.19(16) . . ?
C28 Rh2 C11 157.24(17) . . ?
C14 Rh2 C11 63.58(16) . . ?
C12 Rh2 C11 38.72(15) . . ?
C13 Rh2 C11 64.31(16) . . ?
C15 Rh2 C11 36.77(15) . . ?
C28 Rh2 S2 79.66(13) . . ?
C14 Rh2 S2 110.71(11) . . ?
C12 Rh2 S2 161.77(11) . . ?
C13 Rh2 S2 145.78(11) . . ?
C15 Rh2 S2 101.09(11) . . ?
C11 Rh2 S2 123.06(11) . . ?
C28 Rh2 S1 85.57(13) . . ?
C14 Rh2 S1 161.37(11) . . ?
C12 Rh2 S1 103.29(11) . . ?
C13 Rh2 S1 137.97(11) . . ?
C15 Rh2 S1 124.20(11) . . ?
C11 Rh2 S1 97.98(11) . . ?
S2 Rh2 S1 76.20(4) . . ?
C28 Rh2 Rh1 47.49(12) . . ?
C14 Rh2 Rh1 148.50(11) . . ?
C12 Rh2 Rh1 142.76(11) . . ?
C13 Rh2 Rh1 144.94(11) . . ?
C15 Rh2 Rh1 148.71(11) . . ?
C11 Rh2 Rh1 145.32(11) . . ?
S2 Rh2 Rh1 49.04(3) . . ?
S1 Rh2 Rh1 48.70(2) . . ?
C1 Rh1 C5 38.30(15) . . ?
C1 Rh1 C2 38.60(16) . . ?
C5 Rh1 C2 64.15(15) . . ?
C1 Rh1 C4 64.22(16) . . ?
C5 Rh1 C4 38.04(15) . . ?
C2 Rh1 C4 64.32(16) . . ?
C1 Rh1 C3 63.74(17) . . ?
C5 Rh1 C3 63.62(15) . . ?
C2 Rh1 C3 37.77(17) . . ?
C4 Rh1 C3 38.51(16) . . ?
C1 Rh1 C27 147.01(17) . . ?
C5 Rh1 C27 140.65(16) . . ?
C2 Rh1 C27 108.58(17) . . ?
C4 Rh1 C27 102.81(17) . . ?
C3 Rh1 C27 87.03(17) . . ?
C1 Rh1 C28 173.26(16) . . ?
C5 Rh1 C28 135.35(16) . . ?
C2 Rh1 C28 141.68(17) . . ?
C4 Rh1 C28 109.29(16) . . ?
C3 Rh1 C28 112.69(17) . . ?
C27 Rh1 C28 33.51(17) . . ?
C1 Rh1 S1 105.71(11) . . ?
C5 Rh1 S1 138.60(11) . . ?
C2 Rh1 S1 101.24(11) . . ?
C4 Rh1 S1 165.50(11) . . ?
C3 Rh1 S1 128.63(12) . . ?
C27 Rh1 S1 79.96(12) . . ?
C28 Rh1 S1 81.00(12) . . ?
C1 Rh1 S2 105.92(12) . . ?
C5 Rh1 S2 93.24(11) . . ?
C2 Rh1 S2 143.27(12) . . ?
C4 Rh1 S2 115.84(11) . . ?
C3 Rh1 S2 154.12(12) . . ?
C27 Rh1 S2 106.97(13) . . ?
C28 Rh1 S2 74.81(12) . . ?
S1 Rh1 S2 76.16(3) . . ?
C1 Rh1 Rh2 143.53(11) . . ?
C5 Rh1 Rh2 141.29(10) . . ?
C2 Rh1 Rh2 149.41(11) . . ?
C4 Rh1 Rh2 144.78(11) . . ?
C3 Rh1 Rh2 150.86(12) . . ?
C27 Rh1 Rh2 63.83(12) . . ?
C28 Rh1 Rh2 41.44(11) . . ?
S1 Rh1 Rh2 49.19(2) . . ?
S2 Rh1 Rh2 48.50(3) . . ?
C26 S2 Rh2 95.31(14) . . ?
C26 S2 Rh1 98.05(15) . . ?
Rh2 S2 Rh1 82.46(3) . . ?
C21 S1 Rh1 98.35(15) . . ?
C21 S1 Rh2 95.00(14) . . ?
Rh1 S1 Rh2 82.11(3) . . ?
C5 C1 C2 108.0(4) . . ?
C5 C1 C6 125.8(4) . . ?
C2 C1 C6 125.8(4) . . ?
C5 C1 Rh1 71.3(2) . . ?
C2 C1 Rh1 71.3(2) . . ?
C6 C1 Rh1 128.5(3) . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 C17 125.3(4) . . ?
C11 C12 C17 126.2(4) . . ?
C13 C12 Rh2 71.7(2) . . ?
C11 C12 Rh2 73.0(2) . . ?
C17 C12 Rh2 126.4(3) . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 C10 125.3(4) . . ?
C4 C5 C10 126.0(4) . . ?
C1 C5 Rh1 70.4(2) . . ?
C4 C5 Rh1 71.2(2) . . ?
C10 C5 Rh1 125.1(3) . . ?
C49 C48 C47 119.9(4) . . ?
C40 C41 C42 119.8(4) . . ?
C11 C15 C14 108.7(4) . . ?
C11 C15 C20 127.8(4) . . ?
C14 C15 C20 123.5(4) . . ?
C11 C15 Rh2 72.2(2) . . ?
C14 C15 Rh2 69.1(2) . . ?
C20 C15 Rh2 124.7(3) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 C8 125.3(4) . . ?
C4 C3 C8 126.5(4) . . ?
C2 C3 Rh1 69.9(2) . . ?
C4 C3 Rh1 69.6(2) . . ?
C8 C3 Rh1 130.1(3) . . ?
C33 C32 C37 114.8(4) . . ?
C33 C32 B1 122.4(4) . . ?
C37 C32 B1 122.4(3) . . ?
C15 C11 C12 107.9(4) . . ?
C15 C11 C16 127.7(4) . . ?
C12 C11 C16 124.4(4) . . ?
C15 C11 Rh2 71.0(2) . . ?
C12 C11 Rh2 68.2(2) . . ?
C16 C11 Rh2 127.6(3) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 C7 124.8(4) . . ?
C1 C2 C7 127.2(4) . . ?
C3 C2 Rh1 72.3(2) . . ?
C1 C2 Rh1 70.1(2) . . ?
C7 C2 Rh1 125.9(3) . . ?
C14 C13 C12 106.7(4) . . ?
C14 C13 C18 127.9(4) . . ?
C12 C13 C18 125.3(4) . . ?
C14 C13 Rh2 70.0(2) . . ?
C12 C13 Rh2 69.5(2) . . ?
C18 C13 Rh2 127.6(3) . . ?
C39 C40 C41 119.3(4) . . ?
C5 C4 C3 107.5(4) . . ?
C5 C4 C9 126.9(4) . . ?
C3 C4 C9 124.9(4) . . ?
C5 C4 Rh1 70.8(2) . . ?
C3 C4 Rh1 71.9(2) . . ?
C9 C4 Rh1 130.5(3) . . ?
C50 C55 C54 122.3(4) . . ?
C55 C50 C51 115.7(4) . . ?
C55 C50 B1 123.7(4) . . ?
C51 C50 B1 120.4(4) . . ?
C35 C36 C37 120.0(4) . . ?
C41 C42 C43 122.9(4) . . ?
C22 C21 C26 119.2(4) . . ?
C22 C21 S1 124.2(4) . . ?
C26 C21 S1 116.5(3) . . ?
C45 C44 C49 114.8(4) . . ?
C45 C44 B1 123.0(4) . . ?
C49 C44 B1 122.0(4) . . ?
C40 C39 C38 119.9(4) . . ?
C13 C14 C15 108.4(4) . . ?
C13 C14 C19 125.9(4) . . ?
C15 C14 C19 124.8(4) . . ?
C13 C14 Rh2 71.6(2) . . ?
C15 C14 Rh2 72.2(2) . . ?
C19 C14 Rh2 130.5(3) . . ?
C43 C38 C39 123.5(4) . . ?
C34 C35 C36 119.5(4) . . ?
C34 C33 C32 123.1(4) . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 Rh2 119.0(4) . . ?
C29 C28 Rh2 122.0(3) . . ?
C27 C28 Rh1 72.0(3) . . ?
C29 C28 Rh1 115.4(3) . . ?
Rh2 C28 Rh1 91.07(17) . . ?
C35 C34 C33 120.3(4) . . ?
C46 C45 C44 123.2(4) . . ?
C36 C37 C32 122.2(4) . . ?
C38 C43 C42 114.6(4) . . ?
C38 C43 B1 122.4(4) . . ?
C42 C43 B1 122.8(4) . . ?
C48 C47 C46 118.7(4) . . ?
C28 C29 C30 120.2(4) . . ?
C54 C53 C52 118.8(4) . . ?
C51 C52 C53 120.5(4) . . ?
C28 C27 Rh1 74.5(3) . . ?
C48 C49 C44 123.4(4) . . ?
C52 C51 C50 122.1(4) . . ?
C43 B1 C50 112.7(3) . . ?
C43 B1 C44 111.6(3) . . ?
C50 B1 C44 104.2(3) . . ?
C43 B1 C32 103.9(3) . . ?
C50 B1 C32 112.9(3) . . ?
C44 B1 C32 111.9(3) . . ?
C53 C54 C55 120.6(4) . . ?
C23 C22 C21 119.6(5) . . ?
C24 C23 C22 120.7(5) . . ?
C25 C26 C21 121.8(4) . . ?
C25 C26 S2 122.5(4) . . ?
C21 C26 S2 115.7(3) . . ?
C29 C30 C31 113.5(5) . . ?
C45 C46 C47 120.1(4) . . ?
C26 C25 C24 118.1(5) . . ?
C23 C24 C25 120.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1457075'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H69 B Cl2 Rh2 S2'
_chemical_formula_weight         1117.78

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5617(6)
_cell_length_b                   14.4090(7)
_cell_length_c                   15.3302(7)
_cell_angle_alpha                73.0429(16)
_cell_angle_beta                 73.0526(17)
_cell_angle_gamma                74.0362(16)
_cell_volume                     2681.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  0.8071
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_radiation_source        ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53411
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9291
_reflns_number_gt                7919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0241P)²+18.4163P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9291
_refine_ls_number_parameters     606
_refine_ls_number_restraints     1422
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh 0.79487(3) 0.36804(2) -0.32027(2) 0.01248(9) Uani 1 1 d . . .
Rh1 Rh 0.98894(3) 0.18861(2) -0.30333(3) 0.01688(10) Uani 1 1 d . D .
S1 S 0.98077(8) 0.36142(8) -0.35514(7) 0.0135(2) Uani 1 1 d . D .
S2 S 0.84968(8) 0.25617(8) -0.18508(7) 0.0149(2) Uani 1 1 d . D .
C26 C 0.9159(3) 0.3383(3) -0.1676(3) 0.0161(7) Uani 1 1 d U . .
C40 C 0.2823(3) 0.5464(3) -0.2035(3) 0.0190(7) Uani 1 1 d U . .
C21 C 0.9800(3) 0.3868(3) -0.2477(3) 0.0161(7) Uani 1 1 d U D .
C55 C -0.0836(4) 0.7366(3) -0.2318(3) 0.0200(8) Uani 1 1 d U . .
H55A H -0.1565 0.7475 -0.2297 0.024 Uiso 1 1 calc R . .
C57 C 0.0985(3) 0.6991(3) -0.3133(3) 0.0179(7) Uani 1 1 d U . .
H57A H 0.1485 0.6845 -0.3681 0.021 Uiso 1 1 calc R . .
C14 C 0.7474(3) 0.5314(3) -0.3519(3) 0.0171(7) Uani 1 1 d U D .
C12 C 0.6288(3) 0.4300(3) -0.2706(3) 0.0179(8) Uani 1 1 d U D .
C46 C 0.3371(3) 0.7072(3) -0.3387(3) 0.0166(7) Uani 1 1 d U . .
C53 C 0.0561(3) 0.7228(3) -0.1592(3) 0.0185(7) Uani 1 1 d U . .
H53A H 0.0765 0.7255 -0.1058 0.022 Uiso 1 1 calc R . .
C52 C 0.1354(3) 0.7018(3) -0.2374(3) 0.0168(7) Uani 1 1 d U . .
C25 C 0.9054(4) 0.3562(3) -0.0813(3) 0.0187(8) Uani 1 1 d U . .
H25A H 0.8617 0.3238 -0.0268 0.022 Uiso 1 1 calc R . .
C49 C 0.4779(4) 0.7841(3) -0.5058(3) 0.0206(8) Uani 1 1 d U . .
H49A H 0.5247 0.8093 -0.5620 0.025 Uiso 1 1 calc R . .
C41 C 0.3089(3) 0.4867(3) -0.2676(3) 0.0205(7) Uani 1 1 d U . .
H41A H 0.3233 0.5169 -0.3327 0.025 Uiso 1 1 calc R . .
C24 C 0.9601(4) 0.4227(3) -0.0751(3) 0.0191(8) Uani 1 1 d U . .
H24A H 0.9536 0.4354 -0.0160 0.023 Uiso 1 1 calc R D .
C22 C 1.0339(3) 0.4521(3) -0.2412(3) 0.0173(8) Uani 1 1 d U . .
H22A H 1.0778 0.4845 -0.2955 0.021 Uiso 1 1 calc R D .
C11 C 0.6477(3) 0.4311(3) -0.3680(3) 0.0186(7) Uani 1 1 d U D .
C15 C 0.7256(3) 0.4897(3) -0.4183(3) 0.0182(8) Uani 1 1 d U D .
C48 C 0.3743(4) 0.8338(3) -0.4840(3) 0.0206(8) Uani 1 1 d U . .
H48A H 0.3499 0.8940 -0.5249 0.025 Uiso 1 1 calc R . .
C45 C 0.2624(4) 0.4963(4) -0.1087(3) 0.0227(8) Uani 1 1 d U . .
H45A H 0.2442 0.5335 -0.0623 0.027 Uiso 1 1 calc R . .
C5 C 1.0405(4) 0.0453(3) -0.2128(4) 0.0256(9) Uani 1 1 d U . .
C34 C 0.2916(4) 0.7164(3) -0.1649(3) 0.0194(7) Uani 1 1 d U . .
C16 C 0.5922(4) 0.3855(4) -0.4102(3) 0.0231(9) Uani 1 1 d U . .
H16A H 0.5282 0.4326 -0.4242 0.035 Uiso 1 1 calc R D .
H16B H 0.5733 0.3251 -0.3660 0.035 Uiso 1 1 calc R . .
H16C H 0.6387 0.3688 -0.4682 0.035 Uiso 1 1 calc R . .
C56 C -0.0082(3) 0.7170(3) -0.3112(3) 0.0179(8) Uani 1 1 d U . .
H56A H -0.0297 0.7157 -0.3645 0.021 Uiso 1 1 calc R . .
C23 C 1.0230(3) 0.4697(3) -0.1540(3) 0.0190(8) Uani 1 1 d U . .
H23A H 1.0596 0.5148 -0.1489 0.023 Uiso 1 1 calc R . .
C51 C 0.4428(3) 0.6596(3) -0.3634(3) 0.0188(7) Uani 1 1 d U . .
H51A H 0.4680 0.5992 -0.3230 0.023 Uiso 1 1 calc R . .
C50 C 0.5126(4) 0.6972(3) -0.4448(3) 0.0206(8) Uani 1 1 d U . .
H50A H 0.5839 0.6631 -0.4583 0.025 Uiso 1 1 calc R . .
C1 C 1.0562(4) 0.0313(3) -0.3034(4) 0.0263(8) Uani 1 1 d U D .
C36 C 0.4051(4) 0.7109(4) -0.0645(3) 0.0246(9) Uani 1 1 d U . .
H36A H 0.4621 0.6755 -0.0358 0.030 Uiso 1 1 calc R . .
C19 C 0.8196(4) 0.6016(3) -0.3763(3) 0.0241(10) Uani 1 1 d U . .
H19A H 0.7791 0.6700 -0.3874 0.036 Uiso 1 1 calc R D .
H19B H 0.8737 0.5912 -0.4330 0.036 Uiso 1 1 calc R . .
H19C H 0.8534 0.5896 -0.3245 0.036 Uiso 1 1 calc R . .
C35 C 0.3737(4) 0.6686(4) -0.1198(3) 0.0215(8) Uani 1 1 d U . .
H35A H 0.4099 0.6039 -0.1273 0.026 Uiso 1 1 calc R . .
C20 C 0.7687(4) 0.5123(4) -0.5222(3) 0.0233(10) Uani 1 1 d U . .
H20A H 0.7231 0.5713 -0.5517 0.035 Uiso 1 1 calc R D .
H20B H 0.7715 0.4558 -0.5467 0.035 Uiso 1 1 calc R . .
H20C H 0.8399 0.5246 -0.5360 0.035 Uiso 1 1 calc R . .
C17 C 0.5537(4) 0.3790(4) -0.1912(3) 0.0245(9) Uani 1 1 d U . .
H17A H 0.4839 0.4230 -0.1831 0.037 Uiso 1 1 calc R D .
H17B H 0.5789 0.3623 -0.1336 0.037 Uiso 1 1 calc R . .
H17C H 0.5490 0.3181 -0.2047 0.037 Uiso 1 1 calc R . .
C43 C 0.2938(4) 0.3388(4) -0.1457(4) 0.0282(9) Uani 1 1 d U . .
H43A H 0.2967 0.2693 -0.1264 0.034 Uiso 1 1 calc R . .
C6 C 1.0097(4) -0.0358(4) -0.3303(4) 0.0284(10) Uani 1 1 d U . .
H6A H 1.0550 -0.1022 -0.3232 0.043 Uiso 1 1 calc R D .
H6B H 1.0041 -0.0098 -0.3956 0.043 Uiso 1 1 calc R . .
H6C H 0.9395 -0.0393 -0.2896 0.043 Uiso 1 1 calc R . .
C18 C 0.6856(4) 0.5199(4) -0.1727(3) 0.0236(9) Uani 1 1 d U . .
H18A H 0.6315 0.5799 -0.1649 0.035 Uiso 1 1 calc R D .
H18B H 0.7544 0.5315 -0.1753 0.035 Uiso 1 1 calc R . .
H18C H 0.6687 0.4648 -0.1197 0.035 Uiso 1 1 calc R . .
B1 B 0.2615(4) 0.6685(4) -0.2363(4) 0.0168(10) Uani 1 1 d . . .
C37 C 0.3529(4) 0.8051(4) -0.0512(3) 0.0255(9) Uani 1 1 d U . .
H37A H 0.3727 0.8341 -0.0123 0.031 Uiso 1 1 calc R . .
C54 C -0.0507(4) 0.7398(3) -0.1557(3) 0.0197(8) Uani 1 1 d U . .
H54A H -0.1013 0.7537 -0.1009 0.024 Uiso 1 1 calc R . .
C10 C 0.9760(4) -0.0061(4) -0.1241(4) 0.0297(11) Uani 1 1 d U . .
H10A H 1.0190 -0.0693 -0.0981 0.044 Uiso 1 1 calc R . .
H10B H 0.9150 -0.0186 -0.1375 0.044 Uiso 1 1 calc R . .
H10C H 0.9517 0.0358 -0.0788 0.044 Uiso 1 1 calc R . .
C39 C 0.2432(4) 0.8125(3) -0.1520(3) 0.0212(8) Uani 1 1 d U . .
H39A H 0.1885 0.8495 -0.1832 0.025 Uiso 1 1 calc R . .
C9 C 1.1145(4) 0.1453(4) -0.1361(4) 0.0357(11) Uani 1 1 d U . .
H9A H 1.1719 0.0983 -0.1099 0.053 Uiso 1 1 calc R D .
H9B H 1.0485 0.1462 -0.0880 0.053 Uiso 1 1 calc R . .
H9C H 1.1303 0.2118 -0.1574 0.053 Uiso 1 1 calc R . .
C42 C 0.3149(4) 0.3851(4) -0.2401(4) 0.0244(8) Uani 1 1 d U . .
H42A H 0.3337 0.3472 -0.2860 0.029 Uiso 1 1 calc R . .
C13 C 0.6889(3) 0.4949(3) -0.2620(3) 0.0189(8) Uani 1 1 d U D .
C4 C 1.1034(4) 0.1141(4) -0.2178(4) 0.0275(8) Uani 1 1 d U D .
C47 C 0.3055(4) 0.7954(3) -0.4019(3) 0.0189(7) Uani 1 1 d U . .
H47A H 0.2346 0.8306 -0.3884 0.023 Uiso 1 1 calc R . .
C44 C 0.2683(4) 0.3950(4) -0.0803(4) 0.0275(9) Uani 1 1 d U . .
H44A H 0.2548 0.3640 -0.0154 0.033 Uiso 1 1 calc R . .
C38 C 0.2720(4) 0.8556(4) -0.0956(3) 0.0257(9) Uani 1 1 d U . .
H38A H 0.2358 0.9202 -0.0875 0.031 Uiso 1 1 calc R . .
C7 C 1.1788(5) 0.0923(4) -0.4674(4) 0.0445(14) Uani 1 1 d U . .
H7A H 1.2427 0.0400 -0.4730 0.067 Uiso 1 1 calc R . .
H7B H 1.1970 0.1569 -0.5001 0.067 Uiso 1 1 calc R . .
H7C H 1.1284 0.0806 -0.4955 0.067 Uiso 1 1 calc R . .
C30 C 0.7254(5) 0.1219(5) -0.2321(4) 0.0406(10) Uani 1 1 d U . .
H30A H 0.7836 0.0911 -0.1993 0.049 Uiso 1 1 calc R A 2
H30B H 0.6807 0.1779 -0.2044 0.049 Uiso 1 1 calc R A 2
C3 C 1.1595(4) 0.1397(4) -0.3119(4) 0.0322(10) Uani 1 1 d U . .
C8 C 1.2365(4) 0.2073(4) -0.3465(5) 0.0459(13) Uani 1 1 d U . .
H8A H 1.3074 0.1679 -0.3433 0.069 Uiso 1 1 calc R . .
H8B H 1.2167 0.2553 -0.3072 0.069 Uiso 1 1 calc R . .
H8C H 1.2356 0.2426 -0.4115 0.069 Uiso 1 1 calc R . .
C2 C 1.1305(4) 0.0914(4) -0.3660(4) 0.0318(10) Uani 1 1 d U D .
C31 C 0.6598(6) 0.0454(5) -0.2174(5) 0.0577(13) Uani 1 1 d U B .
H31A H 0.6870 0.0098 -0.2687 0.069 Uiso 0.338(12) 1 calc PR B 1
H31B H 0.5854 0.0787 -0.2169 0.069 Uiso 0.338(12) 1 calc PR B 1
H31C H 0.6087 0.0736 -0.2579 0.069 Uiso 0.662(12) 1 d PR B 2
H31D H 0.7072 -0.0138 -0.2381 0.069 Uiso 0.662(12) 1 d PR B 2
Cl1 Cl 1.62247(13) -0.17566(17) -0.30359(18) 0.0789(7) Uani 1 1 d . C 2
Cl2 Cl 1.4515(3) -0.01222(15) -0.3367(3) 0.1526(17) Uani 1 1 d . C 2
C58 C 1.4871(4) -0.1379(4) -0.2998(4) 0.0293(12) Uani 1 1 d . C 2
H58A H 1.4692 -0.1704 -0.3402 0.035 Uiso 1 1 calc R C 2
H58B H 1.4469 -0.1593 -0.2349 0.035 Uiso 1 1 calc R C 2
C27 C 0.9275(4) 0.2251(4) -0.4368(4) 0.0321(9) Uani 1 1 d U D 2
H27A H 0.9420 0.2867 -0.4833 0.039 Uiso 1 1 calc R D 2
H27B H 0.9378 0.1689 -0.4656 0.039 Uiso 1 1 calc R D 2
C28 C 0.8415(4) 0.2360(4) -0.3652(3) 0.0254(8) Uani 1 1 d U D 2
C29 C 0.7712(4) 0.1610(4) -0.3360(4) 0.0301(9) Uani 1 1 d U D 2
H29A H 0.8120 0.1031 -0.3624 0.036 Uiso 1 1 calc R D 2
H29B H 0.7113 0.1912 -0.3667 0.036 Uiso 1 1 calc R D 2
C32 C 0.6701(19) -0.0462(17) -0.0991(17) 0.053(2) Uani 0.338(12) 1 d PU B 1
H32A H 0.7369 -0.0438 -0.0867 0.064 Uiso 0.338(12) 1 calc PR B 1
H32D H 0.6127 -0.0176 -0.0513 0.064 Uiso 0.338(12) 1 calc PR B 1
C32' C 0.6008(9) 0.0133(8) -0.1184(7) 0.0536(18) Uani 0.662(12) 1 d PU B 2
H32B H 0.5520 -0.0275 -0.1168 0.064 Uiso 0.662(12) 1 calc PR B 2
H32C H 0.5582 0.0726 -0.0949 0.064 Uiso 0.662(12) 1 calc PR B 2
C33 C 0.6674(15) -0.1384(12) -0.0806(12) 0.077(3) Uani 0.468(13) 1 d PU B 1
H33A H 0.6709 -0.1688 -0.0152 0.115 Uiso 0.468(13) 1 calc PR B 1
H33B H 0.7277 -0.1719 -0.1219 0.115 Uiso 0.468(13) 1 calc PR B 1
H33C H 0.6018 -0.1449 -0.0907 0.115 Uiso 0.468(13) 1 calc PR B 1
C33' C 0.6780(11) -0.0490(11) -0.0517(11) 0.059(3) Uani 0.532(13) 1 d PU B 2
H33D H 0.6368 -0.0665 0.0127 0.088 Uiso 0.532(13) 1 calc PR B 2
H33E H 0.7272 -0.0092 -0.0539 0.088 Uiso 0.532(13) 1 calc PR B 2
H33F H 0.7175 -0.1096 -0.0726 0.088 Uiso 0.532(13) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh2 C28 2.084(5) . ?
Rh2 C15 2.143(4) . ?
Rh2 C12 2.178(4) . ?
Rh2 C11 2.193(4) . ?
Rh2 C14 2.208(4) . ?
Rh2 C13 2.229(4) . ?
Rh2 S2 2.3951(11) . ?
Rh2 S1 2.4006(11) . ?
Rh2 Rh1 3.1532(5) . ?
Rh1 C4 2.176(5) . ?
Rh1 C5 2.187(5) . ?
Rh1 C2 2.191(5) . ?
Rh1 C1 2.199(5) . ?
Rh1 C3 2.200(5) . ?
Rh1 C27 2.299(5) . ?
Rh1 C28 2.312(5) . ?
Rh1 S1 2.3641(11) . ?
Rh1 S2 2.4131(11) . ?
S1 C21 1.785(4) . ?
S2 C26 1.785(4) . ?
C26 C25 1.380(6) . ?
C26 C21 1.402(6) . ?
C40 C41 1.398(7) . ?
C40 C45 1.404(7) . ?
C40 B1 1.650(7) . ?
C21 C22 1.380(6) . ?
C55 C54 1.380(7) . ?
C55 C56 1.386(6) . ?
C57 C56 1.392(6) . ?
C57 C52 1.407(6) . ?
C14 C13 1.405(6) . ?
C14 C15 1.455(6) . ?
C14 C19 1.494(6) . ?
C12 C11 1.436(6) . ?
C12 C13 1.454(7) . ?
C12 C17 1.492(6) . ?
C46 C47 1.400(6) . ?
C46 C51 1.401(6) . ?
C46 B1 1.642(7) . ?
C53 C54 1.390(6) . ?
C53 C52 1.402(6) . ?
C52 B1 1.649(6) . ?
C25 C24 1.401(6) . ?
C49 C48 1.382(6) . ?
C49 C50 1.383(7) . ?
C41 C42 1.385(7) . ?
C24 C23 1.374(6) . ?
C22 C23 1.391(6) . ?
C11 C15 1.435(6) . ?
C11 C16 1.490(6) . ?
C15 C20 1.498(6) . ?
C48 C47 1.398(6) . ?
C45 C44 1.383(7) . ?
C5 C1 1.409(7) . ?
C5 C4 1.450(7) . ?
C5 C10 1.496(7) . ?
C34 C35 1.393(7) . ?
C34 C39 1.403(6) . ?
C34 B1 1.642(7) . ?
C51 C50 1.395(6) . ?
C1 C2 1.455(7) . ?
C1 C6 1.489(7) . ?
C36 C35 1.388(7) . ?
C36 C37 1.391(7) . ?
C43 C44 1.378(7) . ?
C43 C42 1.387(7) . ?
C18 C13 1.499(6) . ?
C37 C38 1.380(7) . ?
C39 C38 1.391(7) . ?
C9 C4 1.505(8) . ?
C4 C3 1.414(7) . ?
C7 C2 1.499(8) . ?
C30 C31 1.527(8) . ?
C30 C29 1.528(7) . ?
C3 C2 1.415(8) . ?
C3 C8 1.502(8) . ?
C31 C32' 1.499(11) . ?
C31 C32 1.92(3) . ?
Cl1 C58 1.754(5) . ?
Cl2 C58 1.707(5) . ?
C27 C28 1.358(7) . ?
C28 C29 1.520(7) . ?
C32 C33 1.28(3) . ?
C32' C33' 1.59(2) . ?

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
C28 Rh2 C15 112.41(18) . . ?
C28 Rh2 C12 120.77(18) . . ?
C15 Rh2 C12 64.67(17) . . ?
C28 Rh2 C11 99.99(18) . . ?
C15 Rh2 C11 38.62(17) . . ?
C12 Rh2 C11 38.35(16) . . ?
C28 Rh2 C14 149.63(18) . . ?
C15 Rh2 C14 39.03(16) . . ?
C12 Rh2 C14 63.60(17) . . ?
C11 Rh2 C14 64.12(16) . . ?
C28 Rh2 C13 159.24(18) . . ?
C15 Rh2 C13 64.09(16) . . ?
C12 Rh2 C13 38.51(17) . . ?
C11 Rh2 C13 63.97(16) . . ?
C14 Rh2 C13 36.94(16) . . ?
C28 Rh2 S2 80.25(14) . . ?
C15 Rh2 S2 166.44(12) . . ?
C12 Rh2 S2 105.21(12) . . ?
C11 Rh2 S2 137.37(12) . . ?
C14 Rh2 S2 129.37(12) . . ?
C13 Rh2 S2 102.35(12) . . ?
C28 Rh2 S1 84.06(14) . . ?
C15 Rh2 S1 109.09(12) . . ?
C12 Rh2 S1 155.15(12) . . ?
C11 Rh2 S1 146.55(12) . . ?
C14 Rh2 S1 95.94(12) . . ?
C13 Rh2 S1 116.64(12) . . ?
S2 Rh2 S1 76.07(4) . . ?
C28 Rh2 Rh1 47.13(14) . . ?
C15 Rh2 Rh1 143.27(12) . . ?
C12 Rh2 Rh1 148.98(12) . . ?
C11 Rh2 Rh1 147.10(12) . . ?
C14 Rh2 Rh1 143.85(12) . . ?
C13 Rh2 Rh1 146.96(11) . . ?
S2 Rh2 Rh1 49.27(3) . . ?
S1 Rh2 Rh1 48.07(3) . . ?
C4 Rh1 C5 38.81(18) . . ?
C4 Rh1 C2 63.5(2) . . ?
C5 Rh1 C2 63.53(19) . . ?
C4 Rh1 C1 64.07(19) . . ?
C5 Rh1 C1 37.47(19) . . ?
C2 Rh1 C1 38.70(19) . . ?
C4 Rh1 C3 37.7(2) . . ?
C5 Rh1 C3 63.53(19) . . ?
C2 Rh1 C3 37.6(2) . . ?
C1 Rh1 C3 63.75(19) . . ?
C4 Rh1 C27 153.50(19) . . ?
C5 Rh1 C27 130.22(19) . . ?
C2 Rh1 C27 90.0(2) . . ?
C1 Rh1 C27 95.57(19) . . ?
C3 Rh1 C27 119.4(2) . . ?
C4 Rh1 C28 164.10(18) . . ?
C5 Rh1 C28 126.60(18) . . ?
C2 Rh1 C28 119.9(2) . . ?
C1 Rh1 C28 108.07(18) . . ?
C3 Rh1 C28 153.54(19) . . ?
C27 Rh1 C28 34.25(17) . . ?
C4 Rh1 S1 112.77(14) . . ?
C5 Rh1 S1 150.53(14) . . ?
C2 Rh1 S1 117.20(14) . . ?
C1 Rh1 S1 155.70(13) . . ?
C3 Rh1 S1 98.45(14) . . ?
C27 Rh1 S1 78.40(14) . . ?
C28 Rh1 S1 80.20(13) . . ?
C4 Rh1 S2 97.91(14) . . ?
C5 Rh1 S2 97.05(13) . . ?
C2 Rh1 S2 159.70(15) . . ?
C1 Rh1 S2 127.45(13) . . ?
C3 Rh1 S2 130.12(15) . . ?
C27 Rh1 S2 108.24(13) . . ?
C28 Rh1 S2 75.59(12) . . ?
S1 Rh1 S2 76.41(4) . . ?
C4 Rh1 Rh2 141.58(14) . . ?
C5 Rh1 Rh2 142.42(13) . . ?
C2 Rh1 Rh2 151.52(15) . . ?
C1 Rh1 Rh2 147.84(13) . . ?
C3 Rh1 Rh2 147.31(13) . . ?
C27 Rh1 Rh2 64.13(13) . . ?
C28 Rh1 Rh2 41.36(12) . . ?
S1 Rh1 Rh2 49.06(3) . . ?
S2 Rh1 Rh2 48.77(3) . . ?
C21 S1 Rh1 98.81(15) . . ?
C21 S1 Rh2 95.66(14) . . ?
Rh1 S1 Rh2 82.87(4) . . ?
C26 S2 Rh2 94.71(15) . . ?
C26 S2 Rh1 97.96(15) . . ?
Rh2 S2 Rh1 81.96(3) . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 S2 123.6(3) . . ?
C21 C26 S2 116.4(3) . . ?
C41 C40 C45 115.4(4) . . ?
C41 C40 B1 122.3(4) . . ?
C45 C40 B1 122.0(4) . . ?
C22 C21 C26 120.6(4) . . ?
C22 C21 S1 124.2(3) . . ?
C26 C21 S1 115.2(3) . . ?
C54 C55 C56 118.8(4) . . ?
C56 C57 C52 122.6(4) . . ?
C13 C14 C15 108.5(4) . . ?
C13 C14 C19 126.3(4) . . ?
C15 C14 C19 125.3(4) . . ?
C13 C14 Rh2 72.3(3) . . ?
C15 C14 Rh2 68.1(2) . . ?
C19 C14 Rh2 125.6(3) . . ?
C11 C12 C13 108.3(4) . . ?
C11 C12 C17 127.0(4) . . ?
C13 C12 C17 124.5(4) . . ?
C11 C12 Rh2 71.4(2) . . ?
C13 C12 Rh2 72.6(2) . . ?
C17 C12 Rh2 125.7(3) . . ?
C47 C46 C51 115.4(4) . . ?
C47 C46 B1 122.9(4) . . ?
C51 C46 B1 121.2(4) . . ?
C54 C53 C52 123.3(4) . . ?
C53 C52 C57 114.8(4) . . ?
C53 C52 B1 122.8(4) . . ?
C57 C52 B1 122.0(4) . . ?
C26 C25 C24 119.2(4) . . ?
C48 C49 C50 119.2(4) . . ?
C42 C41 C40 122.6(5) . . ?
C23 C24 C25 120.3(4) . . ?
C21 C22 C23 119.0(4) . . ?
C15 C11 C12 107.3(4) . . ?
C15 C11 C16 126.0(4) . . ?
C12 C11 C16 126.6(4) . . ?
C15 C11 Rh2 68.8(2) . . ?
C12 C11 Rh2 70.2(2) . . ?
C16 C11 Rh2 129.0(3) . . ?
C11 C15 C14 107.9(4) . . ?
C11 C15 C20 126.0(4) . . ?
C14 C15 C20 125.8(4) . . ?
C11 C15 Rh2 72.6(3) . . ?
C14 C15 Rh2 72.9(2) . . ?
C20 C15 Rh2 124.9(3) . . ?
C49 C48 C47 120.1(4) . . ?
C44 C45 C40 122.6(5) . . ?
C1 C5 C4 108.5(4) . . ?
C1 C5 C10 126.7(5) . . ?
C4 C5 C10 124.6(5) . . ?
C1 C5 Rh1 71.7(3) . . ?
C4 C5 Rh1 70.2(3) . . ?
C10 C5 Rh1 126.9(3) . . ?
C35 C34 C39 115.1(4) . . ?
C35 C34 B1 122.4(4) . . ?
C39 C34 B1 122.3(4) . . ?
C55 C56 C57 120.4(4) . . ?
C24 C23 C22 120.8(4) . . ?
C50 C51 C46 122.7(4) . . ?
C49 C50 C51 120.1(4) . . ?
C5 C1 C2 107.2(5) . . ?
C5 C1 C6 126.8(5) . . ?
C2 C1 C6 126.0(5) . . ?
C5 C1 Rh1 70.8(3) . . ?
C2 C1 Rh1 70.3(3) . . ?
C6 C1 Rh1 126.1(3) . . ?
C35 C36 C37 119.9(5) . . ?
C36 C35 C34 123.2(5) . . ?
C44 C43 C42 119.0(5) . . ?
C46 B1 C34 104.1(4) . . ?
C46 B1 C52 112.4(4) . . ?
C34 B1 C52 112.9(4) . . ?
C46 B1 C40 112.3(4) . . ?
C34 B1 C40 111.8(4) . . ?
C52 B1 C40 103.7(4) . . ?
C38 C37 C36 118.8(5) . . ?
C55 C54 C53 120.1(4) . . ?
C38 C39 C34 122.7(5) . . ?
C41 C42 C43 120.1(5) . . ?
C14 C13 C12 107.8(4) . . ?
C14 C13 C18 126.8(4) . . ?
C12 C13 C18 125.4(4) . . ?
C14 C13 Rh2 70.7(2) . . ?
C12 C13 Rh2 68.8(2) . . ?
C18 C13 Rh2 127.2(3) . . ?
C3 C4 C5 107.5(5) . . ?
C3 C4 C9 126.2(5) . . ?
C5 C4 C9 126.1(5) . . ?
C3 C4 Rh1 72.1(3) . . ?
C5 C4 Rh1 71.0(3) . . ?
C9 C4 Rh1 126.4(3) . . ?
C48 C47 C46 122.6(4) . . ?
C43 C44 C45 120.3(5) . . ?
C37 C38 C39 120.3(5) . . ?
C31 C30 C29 111.5(5) . . ?
C4 C3 C2 108.7(5) . . ?
C4 C3 C8 124.5(5) . . ?
C2 C3 C8 126.8(5) . . ?
C4 C3 Rh1 70.2(3) . . ?
C2 C3 Rh1 70.8(3) . . ?
C8 C3 Rh1 124.9(4) . . ?
C3 C2 C1 108.1(5) . . ?
C3 C2 C7 125.4(5) . . ?
C1 C2 C7 126.1(5) . . ?
C3 C2 Rh1 71.6(3) . . ?
C1 C2 Rh1 70.9(3) . . ?
C7 C2 Rh1 129.0(4) . . ?
C32' C31 C30 114.6(7) . . ?
C32' C31 C32 35.9(8) . . ?
C30 C31 C32 107.6(9) . . ?
Cl2 C58 Cl1 111.3(3) . . ?
C28 C27 Rh1 73.4(3) . . ?
C27 C28 C29 117.7(4) . . ?
C27 C28 Rh2 118.7(4) . . ?
C29 C28 Rh2 122.4(3) . . ?
C27 C28 Rh1 72.3(3) . . ?
C29 C28 Rh1 116.2(3) . . ?
Rh2 C28 Rh1 91.51(18) . . ?
C28 C29 C30 119.6(4) . . ?
C33 C32 C31 124.7(19) . . ?
C31 C32' C33' 111.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_1_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1583399'
_audit_update_record             
;
2017-11-01 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 B Cl Ir2 S2'
_chemical_formula_weight         1149.71

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8763(6)
_cell_length_b                   13.0712(7)
_cell_length_c                   17.1848(10)
_cell_angle_alpha                106.9709(9)
_cell_angle_beta                 93.6316(9)
_cell_angle_gamma                108.7174(9)
_cell_volume                     2179.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9011
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    6.291
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2459
_exptl_absorpt_correction_T_max  0.2718
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28798
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7669
_reflns_number_gt                7283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+3.6366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7669
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.616922(11) 0.893173(10) 0.303664(7) 0.00823(5) Uani 1 1 d . . .
Ir2 Ir 0.761992(11) 0.732716(10) 0.358402(7) 0.00825(5) Uani 1 1 d . . .
S1 S 0.84243(8) 0.92834(7) 0.35947(5) 0.01029(16) Uani 1 1 d . . .
S2 S 0.66269(8) 0.72726(7) 0.22806(5) 0.01039(16) Uani 1 1 d . . .
Cl1 Cl 0.57962(8) 0.79224(7) 0.40394(5) 0.01650(17) Uani 1 1 d . . .
C1 C 0.6421(3) 1.0318(3) 0.2575(2) 0.0115(7) Uani 1 1 d . . .
C11 C 0.8929(3) 0.6432(3) 0.3255(2) 0.0122(7) Uani 1 1 d . . .
C2 C 0.5897(3) 1.0571(3) 0.3336(2) 0.0142(7) Uani 1 1 d . . .
C26 C 0.8122(3) 0.8030(3) 0.1998(2) 0.0115(7) Uani 1 1 d . . .
C12 C 0.9425(3) 0.7236(3) 0.4073(2) 0.0148(7) Uani 1 1 d . . .
C16 C 0.9645(4) 0.6374(3) 0.2534(2) 0.0200(8) Uani 1 1 d . . .
H16A H 1.0184 0.5901 0.2536 0.030 Uiso 1 1 calc R . .
H16B H 1.0214 0.7147 0.2576 0.030 Uiso 1 1 calc R . .
H16C H 0.9004 0.6036 0.2019 0.030 Uiso 1 1 calc R . .
C39 C 1.0063(3) 1.2594(3) 0.12376(19) 0.0108(6) Uani 1 1 d . . .
C4 C 0.4371(3) 0.8891(3) 0.2388(2) 0.0143(7) Uani 1 1 d . . .
C34 C 1.3140(3) 1.2390(3) 0.1184(2) 0.0137(7) Uani 1 1 d . . .
H34A H 1.2961 1.2469 0.0661 0.016 Uiso 1 1 calc R . .
C33 C 1.2533(3) 1.2857(3) 0.1833(2) 0.0113(7) Uani 1 1 d . . .
C27 C 1.2129(3) 1.4310(3) 0.1109(2) 0.0113(7) Uani 1 1 d . . .
C3 C 0.4648(3) 0.9699(3) 0.3207(2) 0.0154(7) Uani 1 1 d . . .
C29 C 1.4034(3) 1.5448(3) 0.0648(2) 0.0137(7) Uani 1 1 d . . .
H29A H 1.4964 1.5784 0.0704 0.016 Uiso 1 1 calc R . .
C5 C 0.5477(3) 0.9304(3) 0.1994(2) 0.0117(7) Uani 1 1 d . . .
C21 C 0.8990(3) 0.8988(3) 0.2624(2) 0.0112(7) Uani 1 1 d . . .
C6 C 0.7689(4) 1.1063(3) 0.2428(2) 0.0191(8) Uani 1 1 d . . .
H6A H 0.7526 1.1636 0.2216 0.029 Uiso 1 1 calc R . .
H6B H 0.8052 1.0592 0.2023 0.029 Uiso 1 1 calc R . .
H6C H 0.8319 1.1449 0.2948 0.029 Uiso 1 1 calc R . .
C10 C 0.5565(4) 0.8769(3) 0.1109(2) 0.0165(7) Uani 1 1 d . . .
H10A H 0.5173 0.9099 0.0761 0.025 Uiso 1 1 calc R . .
H10B H 0.5088 0.7942 0.0934 0.025 Uiso 1 1 calc R . .
H10C H 0.6492 0.8919 0.1054 0.025 Uiso 1 1 calc R . .
C45 C 1.1455(3) 1.4342(3) 0.2613(2) 0.0117(7) Uani 1 1 d . . .
C43 C 0.7754(3) 1.2198(3) 0.0683(2) 0.0195(8) Uani 1 1 d . . .
H43A H 0.7059 1.2478 0.0630 0.023 Uiso 1 1 calc R . .
C15 C 0.7673(3) 0.5600(3) 0.3274(2) 0.0148(7) Uani 1 1 d . . .
C13 C 0.8493(4) 0.6953(3) 0.4594(2) 0.0166(7) Uani 1 1 d . . .
C30 C 1.3217(3) 1.5560(3) 0.0048(2) 0.0158(7) Uani 1 1 d . . .
H30A H 1.3578 1.5959 -0.0314 0.019 Uiso 1 1 calc R . .
C25 C 0.8444(4) 0.7703(3) 0.1225(2) 0.0158(7) Uani 1 1 d . . .
H25A H 0.7852 0.7053 0.0796 0.019 Uiso 1 1 calc R . .
C36 C 1.4238(4) 1.1655(3) 0.2036(3) 0.0231(8) Uani 1 1 d . . .
H36A H 1.4807 1.1257 0.2107 0.028 Uiso 1 1 calc R . .
C38 C 1.2818(4) 1.2674(3) 0.2574(2) 0.0205(8) Uani 1 1 d . . .
H38A H 1.2429 1.2965 0.3028 0.025 Uiso 1 1 calc R . .
C32 C 1.1350(3) 1.4465(3) 0.0505(2) 0.0131(7) Uani 1 1 d . . .
H32A H 1.0419 1.4131 0.0443 0.016 Uiso 1 1 calc R . .
C44 C 0.8985(3) 1.2939(3) 0.1140(2) 0.0144(7) Uani 1 1 d . . .
H44A H 0.9100 1.3721 0.1398 0.017 Uiso 1 1 calc R . .
C40 C 0.9789(3) 1.1413(3) 0.0870(2) 0.0129(7) Uani 1 1 d . . .
H40A H 1.0469 1.1121 0.0937 0.015 Uiso 1 1 calc R . .
C28 C 1.3496(3) 1.4846(3) 0.1165(2) 0.0138(7) Uani 1 1 d . . .
H28A H 1.4077 1.4794 0.1576 0.017 Uiso 1 1 calc R . .
C47 C 1.0363(4) 1.4667(3) 0.3822(2) 0.0197(8) Uani 1 1 d . . .
H47A H 0.9619 1.4425 0.4074 0.024 Uiso 1 1 calc R . .
C22 C 1.0179(3) 0.9630(3) 0.2481(2) 0.0166(7) Uani 1 1 d . . .
H22A H 1.0764 1.0287 0.2908 0.020 Uiso 1 1 calc R . .
C41 C 0.8562(3) 1.0653(3) 0.0412(2) 0.0150(7) Uani 1 1 d . . .
H41A H 0.8425 0.9864 0.0172 0.018 Uiso 1 1 calc R . .
C14 C 0.7406(4) 0.5936(3) 0.4086(2) 0.0190(8) Uani 1 1 d . . .
C46 C 1.0393(3) 1.4020(3) 0.3030(2) 0.0154(7) Uani 1 1 d . . .
H46A H 0.9670 1.3330 0.2756 0.019 Uiso 1 1 calc R . .
C7 C 0.6508(4) 1.1622(3) 0.4077(2) 0.0236(8) Uani 1 1 d . . .
H7A H 0.6188 1.2221 0.4021 0.035 Uiso 1 1 calc R . .
H7B H 0.7469 1.1890 0.4121 0.035 Uiso 1 1 calc R . .
H7C H 0.6268 1.1442 0.4574 0.035 Uiso 1 1 calc R . .
C31 C 1.1868(4) 1.5082(3) -0.0011(2) 0.0191(8) Uani 1 1 d . . .
H31A H 1.1293 1.5173 -0.0404 0.023 Uiso 1 1 calc R . .
C24 C 0.9664(4) 0.8348(3) 0.1080(2) 0.0227(8) Uani 1 1 d . . .
H24A H 0.9906 0.8124 0.0552 0.027 Uiso 1 1 calc R . .
C50 C 1.2487(3) 1.5357(3) 0.3060(2) 0.0161(7) Uani 1 1 d . . .
H50A H 1.3227 1.5614 0.2808 0.019 Uiso 1 1 calc R . .
C48 C 1.1408(4) 1.5661(3) 0.4248(2) 0.0192(8) Uani 1 1 d . . .
H48A H 1.1399 1.6100 0.4795 0.023 Uiso 1 1 calc R . .
C17 C 1.0721(3) 0.8221(3) 0.4318(2) 0.0219(8) Uani 1 1 d . . .
H17A H 1.1410 0.7986 0.4526 0.033 Uiso 1 1 calc R . .
H17B H 1.0647 0.8869 0.4752 0.033 Uiso 1 1 calc R . .
H17C H 1.0951 0.8451 0.3836 0.033 Uiso 1 1 calc R . .
C35 C 1.3990(3) 1.1817(3) 0.1285(2) 0.0200(8) Uani 1 1 d . . .
H35A H 1.4400 1.1536 0.0840 0.024 Uiso 1 1 calc R . .
C9 C 0.3120(3) 0.7884(3) 0.1994(3) 0.0236(8) Uani 1 1 d . . .
H9A H 0.2478 0.8132 0.1748 0.035 Uiso 1 1 calc R . .
H9B H 0.2758 0.7562 0.2414 0.035 Uiso 1 1 calc R . .
H9C H 0.3308 0.7300 0.1563 0.035 Uiso 1 1 calc R . .
C8 C 0.3729(4) 0.9607(4) 0.3828(3) 0.0275(9) Uani 1 1 d . . .
H8A H 0.3144 1.0028 0.3779 0.041 Uiso 1 1 calc R . .
H8B H 0.4246 0.9932 0.4387 0.041 Uiso 1 1 calc R . .
H8C H 0.3201 0.8800 0.3721 0.041 Uiso 1 1 calc R . .
C23 C 1.0508(4) 0.9297(3) 0.1696(2) 0.0225(8) Uani 1 1 d . . .
H23A H 1.1324 0.9732 0.1589 0.027 Uiso 1 1 calc R . .
C42 C 0.7545(3) 1.1044(3) 0.0306(2) 0.0184(8) Uani 1 1 d . . .
H42A H 0.6716 1.0533 -0.0019 0.022 Uiso 1 1 calc R . .
C37 C 1.3640(4) 1.2086(3) 0.2681(2) 0.0243(9) Uani 1 1 d . . .
H37A H 1.3795 1.1979 0.3197 0.029 Uiso 1 1 calc R . .
C49 C 1.2472(4) 1.6005(3) 0.3857(2) 0.0210(8) Uani 1 1 d . . .
H49A H 1.3196 1.6691 0.4139 0.025 Uiso 1 1 calc R . .
C18 C 0.8641(5) 0.7557(4) 0.5496(2) 0.0319(10) Uani 1 1 d . . .
H18A H 0.9067 0.7208 0.5810 0.048 Uiso 1 1 calc R . .
H18B H 0.7770 0.7493 0.5643 0.048 Uiso 1 1 calc R . .
H18C H 0.9183 0.8366 0.5629 0.048 Uiso 1 1 calc R . .
C19 C 0.6216(4) 0.5343(4) 0.4401(3) 0.0336(11) Uani 1 1 d . . .
H19A H 0.6377 0.4753 0.4593 0.050 Uiso 1 1 calc R . .
H19B H 0.5449 0.4986 0.3956 0.050 Uiso 1 1 calc R . .
H19C H 0.6047 0.5902 0.4861 0.050 Uiso 1 1 calc R . .
C20 C 0.6850(4) 0.4588(3) 0.2561(3) 0.0272(9) Uani 1 1 d . . .
H20A H 0.7072 0.3921 0.2569 0.041 Uiso 1 1 calc R . .
H20B H 0.7018 0.4740 0.2045 0.041 Uiso 1 1 calc R . .
H20C H 0.5916 0.4434 0.2598 0.041 Uiso 1 1 calc R . .
B1 B 1.1529(4) 1.3527(3) 0.1695(2) 0.0108(7) 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
Ir1 C1 2.129(3) . ?
Ir1 C5 2.142(3) . ?
Ir1 C4 2.166(3) . ?
Ir1 C2 2.174(3) . ?
Ir1 C3 2.188(3) . ?
Ir1 S2 2.4018(8) . ?
Ir1 S1 2.4224(8) . ?
Ir1 Cl1 2.4387(8) . ?
Ir2 C11 2.121(3) . ?
Ir2 C12 2.138(3) . ?
Ir2 C13 2.177(3) . ?
Ir2 C15 2.183(3) . ?
Ir2 C14 2.186(3) . ?
Ir2 S2 2.3957(8) . ?
Ir2 S1 2.4164(8) . ?
Ir2 Cl1 2.4462(8) . ?
S1 C21 1.793(3) . ?
S2 C26 1.791(3) . ?
C1 C5 1.426(5) . ?
C1 C2 1.451(5) . ?
C1 C6 1.496(5) . ?
C11 C12 1.431(5) . ?
C11 C15 1.457(5) . ?
C11 C16 1.501(5) . ?
C2 C3 1.419(5) . ?
C2 C7 1.495(5) . ?
C26 C25 1.375(5) . ?
C26 C21 1.395(5) . ?
C12 C13 1.427(5) . ?
C12 C17 1.506(5) . ?
C39 C44 1.402(5) . ?
C39 C40 1.408(5) . ?
C39 B1 1.637(5) . ?
C4 C3 1.436(5) . ?
C4 C5 1.448(5) . ?
C4 C9 1.502(5) . ?
C34 C35 1.395(5) . ?
C34 C33 1.417(5) . ?
C33 C38 1.397(5) . ?
C33 B1 1.650(5) . ?
C27 C32 1.400(5) . ?
C27 C28 1.408(5) . ?
C27 B1 1.656(5) . ?
C3 C8 1.512(5) . ?
C29 C30 1.389(5) . ?
C29 C28 1.390(5) . ?
C5 C10 1.499(5) . ?
C21 C22 1.379(5) . ?
C45 C50 1.396(5) . ?
C45 C46 1.412(5) . ?
C45 B1 1.649(5) . ?
C43 C44 1.391(5) . ?
C43 C42 1.392(5) . ?
C15 C14 1.415(5) . ?
C15 C20 1.486(5) . ?
C13 C14 1.453(5) . ?
C13 C18 1.492(5) . ?
C30 C31 1.382(5) . ?
C25 C24 1.408(5) . ?
C36 C35 1.391(5) . ?
C36 C37 1.390(6) . ?
C38 C37 1.387(5) . ?
C32 C31 1.394(5) . ?
C40 C41 1.395(5) . ?
C47 C46 1.386(5) . ?
C47 C48 1.381(5) . ?
C22 C23 1.399(5) . ?
C41 C42 1.381(5) . ?
C14 C19 1.503(5) . ?
C24 C23 1.372(6) . ?
C50 C49 1.390(5) . ?
C48 C49 1.390(5) . ?

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
C1 Ir1 C5 39.00(13) . . ?
C1 Ir1 C4 65.78(12) . . ?
C5 Ir1 C4 39.27(13) . . ?
C1 Ir1 C2 39.41(13) . . ?
C5 Ir1 C2 65.30(13) . . ?
C4 Ir1 C2 65.14(13) . . ?
C1 Ir1 C3 64.66(13) . . ?
C5 Ir1 C3 64.49(13) . . ?
C4 Ir1 C3 38.51(13) . . ?
C2 Ir1 C3 37.98(13) . . ?
C1 Ir1 S2 120.91(9) . . ?
C5 Ir1 S2 97.34(9) . . ?
C4 Ir1 S2 108.08(10) . . ?
C2 Ir1 S2 160.19(9) . . ?
C3 Ir1 S2 144.39(10) . . ?
C1 Ir1 S1 101.36(9) . . ?
C5 Ir1 S1 127.86(9) . . ?
C4 Ir1 S1 166.54(9) . . ?
C2 Ir1 S1 107.93(9) . . ?
C3 Ir1 S1 141.15(10) . . ?
S2 Ir1 S1 74.40(3) . . ?
C1 Ir1 Cl1 157.10(10) . . ?
C5 Ir1 Cl1 151.23(9) . . ?
C4 Ir1 Cl1 113.55(9) . . ?
C2 Ir1 Cl1 118.16(9) . . ?
C3 Ir1 Cl1 99.94(9) . . ?
S2 Ir1 Cl1 81.64(3) . . ?
S1 Ir1 Cl1 79.82(3) . . ?
C11 Ir2 C12 39.26(14) . . ?
C11 Ir2 C13 65.54(13) . . ?
C12 Ir2 C13 38.60(13) . . ?
C11 Ir2 C15 39.53(13) . . ?
C12 Ir2 C15 65.22(13) . . ?
C13 Ir2 C15 64.80(13) . . ?
C11 Ir2 C14 64.99(13) . . ?
C12 Ir2 C14 64.64(13) . . ?
C13 Ir2 C14 38.90(14) . . ?
C15 Ir2 C14 37.78(14) . . ?
C11 Ir2 S2 103.36(9) . . ?
C12 Ir2 S2 136.46(10) . . ?
C13 Ir2 S2 165.83(10) . . ?
C15 Ir2 S2 101.06(9) . . ?
C14 Ir2 S2 129.53(11) . . ?
C11 Ir2 S1 114.64(9) . . ?
C12 Ir2 S1 99.17(10) . . ?
C13 Ir2 S1 117.40(10) . . ?
C15 Ir2 S1 153.09(9) . . ?
C14 Ir2 S1 155.85(11) . . ?
S2 Ir2 S1 74.62(3) . . ?
C11 Ir2 Cl1 165.46(9) . . ?
C12 Ir2 Cl1 140.74(10) . . ?
C13 Ir2 Cl1 107.09(9) . . ?
C15 Ir2 Cl1 126.44(9) . . ?
C14 Ir2 Cl1 101.20(9) . . ?
S2 Ir2 Cl1 81.61(3) . . ?
S1 Ir2 Cl1 79.79(3) . . ?
C21 S1 Ir2 96.12(11) . . ?
C21 S1 Ir1 96.60(11) . . ?
Ir2 S1 Ir1 85.86(3) . . ?
C26 S2 Ir2 96.38(11) . . ?
C26 S2 Ir1 96.47(11) . . ?
Ir2 S2 Ir1 86.78(3) . . ?
Ir1 Cl1 Ir2 84.85(2) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 127.2(3) . . ?
C2 C1 C6 124.6(3) . . ?
C5 C1 Ir1 70.99(18) . . ?
C2 C1 Ir1 71.95(18) . . ?
C6 C1 Ir1 126.4(2) . . ?
C12 C11 C15 107.5(3) . . ?
C12 C11 C16 126.1(3) . . ?
C15 C11 C16 126.0(3) . . ?
C12 C11 Ir2 71.01(19) . . ?
C15 C11 Ir2 72.53(19) . . ?
C16 C11 Ir2 127.3(2) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 C7 127.0(3) . . ?
C1 C2 C7 125.7(3) . . ?
C3 C2 Ir1 71.54(19) . . ?
C1 C2 Ir1 68.65(18) . . ?
C7 C2 Ir1 129.6(2) . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 S2 123.9(3) . . ?
C21 C26 S2 115.7(2) . . ?
C13 C12 C11 109.0(3) . . ?
C13 C12 C17 126.8(3) . . ?
C11 C12 C17 124.2(3) . . ?
C13 C12 Ir2 72.18(19) . . ?
C11 C12 Ir2 69.74(19) . . ?
C17 C12 Ir2 123.6(2) . . ?
C44 C39 C40 114.5(3) . . ?
C44 C39 B1 121.3(3) . . ?
C40 C39 B1 124.1(3) . . ?
C3 C4 C5 106.5(3) . . ?
C3 C4 C9 126.4(3) . . ?
C5 C4 C9 126.8(3) . . ?
C3 C4 Ir1 71.55(19) . . ?
C5 C4 Ir1 69.47(18) . . ?
C9 C4 Ir1 128.3(2) . . ?
C35 C34 C33 122.4(3) . . ?
C38 C33 C34 115.2(3) . . ?
C38 C33 B1 123.5(3) . . ?
C34 C33 B1 121.3(3) . . ?
C32 C27 C28 114.4(3) . . ?
C32 C27 B1 123.9(3) . . ?
C28 C27 B1 121.7(3) . . ?
C2 C3 C4 109.8(3) . . ?
C2 C3 C8 126.2(3) . . ?
C4 C3 C8 124.0(3) . . ?
C2 C3 Ir1 70.48(19) . . ?
C4 C3 Ir1 69.94(18) . . ?
C8 C3 Ir1 125.7(3) . . ?
C30 C29 C28 120.2(3) . . ?
C1 C5 C4 108.5(3) . . ?
C1 C5 C10 126.5(3) . . ?
C4 C5 C10 124.9(3) . . ?
C1 C5 Ir1 70.01(18) . . ?
C4 C5 Ir1 71.26(18) . . ?
C10 C5 Ir1 126.7(2) . . ?
C22 C21 C26 120.9(3) . . ?
C22 C21 S1 124.6(3) . . ?
C26 C21 S1 114.6(2) . . ?
C50 C45 C46 115.2(3) . . ?
C50 C45 B1 122.2(3) . . ?
C46 C45 B1 122.4(3) . . ?
C44 C43 C42 119.8(3) . . ?
C14 C15 C11 107.4(3) . . ?
C14 C15 C20 127.3(3) . . ?
C11 C15 C20 125.3(3) . . ?
C14 C15 Ir2 71.2(2) . . ?
C11 C15 Ir2 67.94(18) . . ?
C20 C15 Ir2 126.4(2) . . ?
C12 C13 C14 106.8(3) . . ?
C12 C13 C18 126.3(4) . . ?
C14 C13 C18 126.8(3) . . ?
C12 C13 Ir2 69.22(18) . . ?
C14 C13 Ir2 70.86(19) . . ?
C18 C13 Ir2 127.0(2) . . ?
C31 C30 C29 118.7(3) . . ?
C26 C25 C24 118.9(3) . . ?
C35 C36 C37 118.8(3) . . ?
C37 C38 C33 123.2(4) . . ?
C31 C32 C27 123.4(3) . . ?
C43 C44 C39 123.5(3) . . ?
C41 C40 C39 122.9(3) . . ?
C29 C28 C27 123.1(3) . . ?
C46 C47 C48 120.4(3) . . ?
C21 C22 C23 118.8(3) . . ?
C42 C41 C40 120.3(3) . . ?
C15 C14 C13 109.1(3) . . ?
C15 C14 C19 126.8(4) . . ?
C13 C14 C19 124.1(4) . . ?
C15 C14 Ir2 71.02(19) . . ?
C13 C14 Ir2 70.24(19) . . ?
C19 C14 Ir2 125.9(3) . . ?
C47 C46 C45 122.7(3) . . ?
C30 C31 C32 120.1(3) . . ?
C23 C24 C25 120.5(3) . . ?
C49 C50 C45 122.5(3) . . ?
C47 C48 C49 118.5(3) . . ?
C36 C35 C34 120.2(3) . . ?
C24 C23 C22 120.6(3) . . ?
C41 C42 C43 118.9(3) . . ?
C38 C37 C36 120.2(3) . . ?
C48 C49 C50 120.6(3) . . ?
C39 B1 C33 109.9(3) . . ?
C39 B1 C45 110.3(3) . . ?
C33 B1 C45 107.6(3) . . ?
C39 B1 C27 109.6(3) . . ?
C33 B1 C27 108.4(3) . . ?
C45 B1 C27 110.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_1_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1457080'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 B F4 Ir2 S2'
_chemical_formula_weight         882.87

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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.921(4)
_cell_length_b                   11.570(5)
_cell_length_c                   13.212(6)
_cell_angle_alpha                74.619(13)
_cell_angle_beta                 86.919(13)
_cell_angle_gamma                83.718(13)
_cell_volume                     1453.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    278(2)
_cell_measurement_reflns_used    7787
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    9.332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1872
_exptl_absorpt_correction_T_max  0.2844
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      278(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23707
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5021
_reflns_number_gt                4434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0837P)²+21.6129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5021
_refine_ls_number_parameters     320
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.18277(4) 0.71716(3) 0.19374(3) 0.02461(16) Uani 1 1 d . . .
Ir2 Ir -0.04715(4) 0.82227(3) 0.31404(3) 0.02509(16) Uani 1 1 d . . .
S1 S -0.0248(3) 0.8629(2) 0.1272(2) 0.0331(6) Uani 1 1 d . . .
S2 S 0.0177(3) 0.6272(2) 0.2878(2) 0.0342(6) Uani 1 1 d . . .
C5 C -0.2673(11) 0.5639(10) 0.1605(9) 0.035(2) Uani 1 1 d . . .
C15 C 0.0853(13) 0.8341(10) 0.4361(9) 0.039(3) Uani 1 1 d . . .
C2 C -0.3321(11) 0.7636(10) 0.0740(9) 0.036(2) Uani 1 1 d . . .
C113 C -0.1454(12) 0.9176(10) 0.4294(8) 0.036(3) Uani 1 1 d . . .
C11 C 0.0732(12) 0.9462(11) 0.3558(9) 0.040(3) Uani 1 1 d U . .
C4 C -0.3558(12) 0.6154(11) 0.2266(9) 0.041(3) Uani 1 1 d . . .
C26 C 0.1398(13) 0.6533(12) 0.1856(11) 0.048(3) Uani 1 1 d . . .
C1 C -0.2455(10) 0.6586(10) 0.0598(9) 0.034(2) Uani 1 1 d . . .
C3 C -0.4028(10) 0.7364(11) 0.1748(10) 0.042(3) Uani 1 1 d . . .
C14 C -0.0480(12) 0.8113(10) 0.4798(9) 0.041(3) Uani 1 1 d . . .
C12 C -0.0689(14) 0.9929(9) 0.3555(9) 0.042(3) Uani 1 1 d . . .
C21 C 0.1229(10) 0.7667(11) 0.1103(9) 0.039(3) Uani 1 1 d . . .
C19 C -0.0817(18) 0.7040(13) 0.5680(10) 0.062(4) Uani 1 1 d . . .
H19A H -0.0744 0.7220 0.6343 0.092 Uiso 1 1 calc R . .
H19B H -0.0195 0.6353 0.5649 0.092 Uiso 1 1 calc R . .
H19C H -0.1727 0.6867 0.5608 0.092 Uiso 1 1 calc R . .
C16 C 0.1845(14) 1.0089(12) 0.2935(11) 0.053(3) Uani 1 1 d . . .
H16A H 0.2194 1.0589 0.3313 0.079 Uiso 1 1 calc R . .
H16B H 0.1507 1.0579 0.2275 0.079 Uiso 1 1 calc R . .
H16C H 0.2556 0.9506 0.2811 0.079 Uiso 1 1 calc R . .
C18 C -0.2878(13) 0.9296(17) 0.4528(10) 0.066(5) Uani 1 1 d . . .
H18A H -0.3052 0.9739 0.5049 0.099 Uiso 1 1 calc R . .
H18B H -0.3187 0.8511 0.4792 0.099 Uiso 1 1 calc R . .
H18C H -0.3352 0.9717 0.3902 0.099 Uiso 1 1 calc R . .
C6 C -0.1624(13) 0.6478(13) -0.0343(11) 0.052(3) Uani 1 1 d . . .
H6A H -0.2154 0.6200 -0.0802 0.077 Uiso 1 1 calc R . .
H6B H -0.0842 0.5914 -0.0134 0.077 Uiso 1 1 calc R . .
H6C H -0.1339 0.7250 -0.0705 0.077 Uiso 1 1 calc R . .
C22 C 0.2099(11) 0.8013(14) 0.0232(10) 0.050(3) Uani 1 1 d . . .
H22A H 0.1961 0.8759 -0.0253 0.060 Uiso 1 1 calc R . .
C8 C -0.5064(12) 0.8192(11) 0.2155(10) 0.042(3) Uani 1 1 d U . .
H8A H -0.5951 0.8096 0.1953 0.063 Uiso 1 1 calc R . .
H8B H -0.4869 0.9011 0.1864 0.063 Uiso 1 1 calc R . .
H8C H -0.5032 0.7998 0.2906 0.063 Uiso 1 1 calc R . .
C7 C -0.3530(16) 0.8807(13) -0.0107(12) 0.063(4) Uani 1 1 d . . .
H7A H -0.4271 0.8775 -0.0534 0.094 Uiso 1 1 calc R . .
H7B H -0.2719 0.8926 -0.0537 0.094 Uiso 1 1 calc R . .
H7C H -0.3731 0.9463 0.0213 0.094 Uiso 1 1 calc R . .
F4 F 0.5006(18) 0.6691(15) 0.8124(12) 0.147(6) Uani 1 1 d . . .
C17 C -0.1279(17) 1.1141(12) 0.2835(11) 0.059(4) Uani 1 1 d . . .
H17A H -0.1271 1.1765 0.3190 0.089 Uiso 1 1 calc R . .
H17B H -0.2194 1.1079 0.2669 0.089 Uiso 1 1 calc R . .
H17C H -0.0738 1.1333 0.2199 0.089 Uiso 1 1 calc R . .
C10 C -0.1976(15) 0.4389(12) 0.1855(13) 0.059(4) Uani 1 1 d . . .
H10A H -0.2521 0.3869 0.1634 0.088 Uiso 1 1 calc R . .
H10B H -0.1848 0.4104 0.2598 0.088 Uiso 1 1 calc R . .
H10C H -0.1110 0.4391 0.1494 0.088 Uiso 1 1 calc R . .
F3 F 0.4973(16) 0.8665(13) 0.7603(14) 0.138(6) Uani 1 1 d . . .
F2 F 0.6624(14) 0.7430(14) 0.7191(14) 0.135(5) Uani 1 1 d . . .
C24 C 0.3405(15) 0.614(2) 0.0895(14) 0.078(6) Uani 1 1 d . . .
H24A H 0.4190 0.5640 0.0833 0.094 Uiso 1 1 calc R . .
C25 C 0.2544(12) 0.5747(16) 0.1781(14) 0.063(4) Uani 1 1 d . . .
H25A H 0.2731 0.5016 0.2279 0.076 Uiso 1 1 calc R . .
C23 C 0.3190(14) 0.717(2) 0.0131(14) 0.080(6) Uani 1 1 d . . .
H23A H 0.3764 0.7325 -0.0460 0.096 Uiso 1 1 calc R . .
C9 C -0.4068(19) 0.5452(15) 0.3300(13) 0.071(4) Uani 1 1 d . . .
H9A H -0.4862 0.5092 0.3202 0.107 Uiso 1 1 calc R . .
H9B H -0.4293 0.5979 0.3750 0.107 Uiso 1 1 calc R . .
H9C H -0.3379 0.4832 0.3617 0.107 Uiso 1 1 calc R . .
F1 F 0.4563(19) 0.7603(14) 0.6514(12) 0.146(6) Uani 1 1 d . . .
B1 B 0.5264(16) 0.7636(17) 0.7310(13) 0.056(4) Uani 1 1 d . . .
C20 C 0.2085(16) 0.7573(18) 0.4698(14) 0.080(5) Uani 1 1 d . . .
H20A H 0.2471 0.7814 0.5251 0.120 Uiso 1 1 calc R . .
H20B H 0.2721 0.7642 0.4116 0.120 Uiso 1 1 calc R . .
H20C H 0.1880 0.6752 0.4950 0.120 Uiso 1 1 calc R . .
H35 H -0.176(11) 0.792(9) 0.279(8) 0.03(3) Uiso 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
Ir1 C4 2.147(11) . ?
Ir1 C2 2.148(11) . ?
Ir1 C3 2.191(10) . ?
Ir1 C5 2.195(10) . ?
Ir1 C1 2.196(10) . ?
Ir1 S2 2.390(3) . ?
Ir1 S1 2.391(3) . ?
Ir1 Ir2 2.7256(9) . ?
Ir2 C11 2.157(12) . ?
Ir2 C14 2.160(12) . ?
Ir2 C12 2.170(11) . ?
Ir2 C15 2.175(12) . ?
Ir2 C113 2.233(10) . ?
Ir2 S2 2.388(3) . ?
Ir2 S1 2.390(3) . ?
S1 C21 1.782(11) . ?
S2 C26 1.751(14) . ?
C5 C4 1.403(17) . ?
C5 C10 1.494(17) . ?
C5 C1 1.504(16) . ?
C15 C14 1.437(16) . ?
C15 C11 1.440(17) . ?
C15 C20 1.447(19) . ?
C2 C3 1.446(17) . ?
C2 C1 1.458(15) . ?
C2 C7 1.513(18) . ?
C113 C12 1.379(16) . ?
C113 C18 1.430(17) . ?
C113 C14 1.505(17) . ?
C11 C12 1.453(17) . ?
C11 C16 1.477(16) . ?
C4 C3 1.425(17) . ?
C4 C9 1.49(2) . ?
C26 C25 1.393(18) . ?
C26 C21 1.421(19) . ?
C1 C6 1.481(16) . ?
C3 C8 1.503(16) . ?
C14 C19 1.514(16) . ?
C12 C17 1.545(17) . ?
C21 C22 1.397(16) . ?
C22 C23 1.40(2) . ?
F4 B1 1.35(2) . ?
F3 B1 1.34(2) . ?
F2 B1 1.35(2) . ?
C24 C23 1.35(3) . ?
C24 C25 1.42(2) . ?
F1 B1 1.30(2) . ?

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
C4 Ir1 C2 64.6(4) . . ?
C4 Ir1 C3 38.3(5) . . ?
C2 Ir1 C3 38.9(5) . . ?
C4 Ir1 C5 37.7(5) . . ?
C2 Ir1 C5 64.8(4) . . ?
C3 Ir1 C5 64.1(4) . . ?
C4 Ir1 C1 65.9(4) . . ?
C2 Ir1 C1 39.2(4) . . ?
C3 Ir1 C1 66.0(4) . . ?
C5 Ir1 C1 40.1(4) . . ?
C4 Ir1 S2 116.4(3) . . ?
C2 Ir1 S2 160.6(3) . . ?
C3 Ir1 S2 151.9(3) . . ?
C5 Ir1 S2 103.5(3) . . ?
C1 Ir1 S2 121.9(3) . . ?
C4 Ir1 S1 166.3(3) . . ?
C2 Ir1 S1 102.4(3) . . ?
C3 Ir1 S1 128.6(3) . . ?
C5 Ir1 S1 142.4(3) . . ?
C1 Ir1 S1 107.1(3) . . ?
S2 Ir1 S1 77.19(10) . . ?
C4 Ir1 Ir2 132.1(3) . . ?
C2 Ir1 Ir2 140.2(3) . . ?
C3 Ir1 Ir2 126.0(3) . . ?
C5 Ir1 Ir2 153.4(3) . . ?
C1 Ir1 Ir2 162.0(3) . . ?
S2 Ir1 Ir2 55.19(7) . . ?
S1 Ir1 Ir2 55.23(7) . . ?
C11 Ir2 C14 65.2(4) . . ?
C11 Ir2 C12 39.3(5) . . ?
C14 Ir2 C12 64.0(4) . . ?
C11 Ir2 C15 38.8(4) . . ?
C14 Ir2 C15 38.7(4) . . ?
C12 Ir2 C15 64.5(4) . . ?
C11 Ir2 C113 64.7(4) . . ?
C14 Ir2 C113 40.0(5) . . ?
C12 Ir2 C113 36.5(4) . . ?
C15 Ir2 C113 65.4(4) . . ?
C11 Ir2 S2 130.1(3) . . ?
C14 Ir2 S2 109.4(3) . . ?
C12 Ir2 S2 168.5(3) . . ?
C15 Ir2 S2 104.3(3) . . ?
C113 Ir2 S2 143.2(3) . . ?
C11 Ir2 S1 105.2(3) . . ?
C14 Ir2 S1 170.3(3) . . ?
C12 Ir2 S1 108.2(3) . . ?
C15 Ir2 S1 133.8(3) . . ?
C113 Ir2 S1 136.5(3) . . ?
S2 Ir2 S1 77.23(9) . . ?
C11 Ir2 Ir1 159.9(3) . . ?
C14 Ir2 Ir1 134.2(3) . . ?
C12 Ir2 Ir1 136.2(3) . . ?
C15 Ir2 Ir1 158.1(3) . . ?
C113 Ir2 Ir1 124.8(3) . . ?
S2 Ir2 Ir1 55.24(7) . . ?
S1 Ir2 Ir1 55.25(7) . . ?
C21 S1 Ir2 102.3(4) . . ?
C21 S1 Ir1 100.4(4) . . ?
Ir2 S1 Ir1 69.52(7) . . ?
C26 S2 Ir2 103.8(4) . . ?
C26 S2 Ir1 100.4(5) . . ?
Ir2 S2 Ir1 69.57(7) . . ?
C4 C5 C10 127.0(12) . . ?
C4 C5 C1 108.6(9) . . ?
C10 C5 C1 124.2(11) . . ?
C4 C5 Ir1 69.3(6) . . ?
C10 C5 Ir1 123.7(7) . . ?
C1 C5 Ir1 70.0(6) . . ?
C14 C15 C11 107.9(10) . . ?
C14 C15 C20 125.0(13) . . ?
C11 C15 C20 127.1(14) . . ?
C14 C15 Ir2 70.1(7) . . ?
C11 C15 Ir2 69.9(7) . . ?
C20 C15 Ir2 126.4(9) . . ?
C3 C2 C1 110.9(10) . . ?
C3 C2 C7 125.4(11) . . ?
C1 C2 C7 123.5(11) . . ?
C3 C2 Ir1 72.2(6) . . ?
C1 C2 Ir1 72.2(6) . . ?
C7 C2 Ir1 126.9(9) . . ?
C12 C113 C18 129.5(13) . . ?
C12 C113 C14 105.4(10) . . ?
C18 C113 C14 125.0(11) . . ?
C12 C113 Ir2 69.3(6) . . ?
C18 C113 Ir2 125.0(9) . . ?
C14 C113 Ir2 67.4(6) . . ?
C15 C11 C12 106.4(10) . . ?
C15 C11 C16 127.2(12) . . ?
C12 C11 C16 126.1(11) . . ?
C15 C11 Ir2 71.3(7) . . ?
C12 C11 Ir2 70.9(7) . . ?
C16 C11 Ir2 127.6(9) . . ?
C5 C4 C3 110.7(10) . . ?
C5 C4 C9 123.1(12) . . ?
C3 C4 C9 125.6(13) . . ?
C5 C4 Ir1 73.0(6) . . ?
C3 C4 Ir1 72.5(6) . . ?
C9 C4 Ir1 128.3(9) . . ?
C25 C26 C21 119.0(13) . . ?
C25 C26 S2 124.5(12) . . ?
C21 C26 S2 116.3(9) . . ?
C2 C1 C6 127.5(11) . . ?
C2 C1 C5 103.5(9) . . ?
C6 C1 C5 129.0(11) . . ?
C2 C1 Ir1 68.6(6) . . ?
C6 C1 Ir1 127.2(7) . . ?
C5 C1 Ir1 69.9(6) . . ?
C4 C3 C2 106.1(10) . . ?
C4 C3 C8 127.2(12) . . ?
C2 C3 C8 126.6(11) . . ?
C4 C3 Ir1 69.2(6) . . ?
C2 C3 Ir1 68.9(6) . . ?
C8 C3 Ir1 127.1(8) . . ?
C15 C14 C113 108.1(9) . . ?
C15 C14 C19 125.6(12) . . ?
C113 C14 C19 126.1(11) . . ?
C15 C14 Ir2 71.2(7) . . ?
C113 C14 Ir2 72.6(6) . . ?
C19 C14 Ir2 125.9(9) . . ?
C113 C12 C11 112.1(10) . . ?
C113 C12 C17 123.5(12) . . ?
C11 C12 C17 124.4(12) . . ?
C113 C12 Ir2 74.3(6) . . ?
C11 C12 Ir2 69.9(6) . . ?
C17 C12 Ir2 124.8(9) . . ?
C22 C21 C26 123.6(12) . . ?
C22 C21 S1 120.2(11) . . ?
C26 C21 S1 116.1(9) . . ?
C21 C22 C23 116.2(15) . . ?
C23 C24 C25 125.8(14) . . ?
C26 C25 C24 115.2(16) . . ?
C24 C23 C22 119.6(13) . . ?
F1 B1 F3 112.6(16) . . ?
F1 B1 F4 108.5(17) . . ?
F3 B1 F4 109.5(16) . . ?
F1 B1 F2 115.3(18) . . ?
F3 B1 F2 109.1(16) . . ?
F4 B1 F2 101.1(15) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.221
_refine_diff_density_min         -3.561
_refine_diff_density_rms         0.323
####################################################################### 
# 
# 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_1_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1457077'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H67 B Cl4 Rh2 S2'
_chemical_formula_weight         1222.70

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8737(5)
_cell_length_b                   13.8883(6)
_cell_length_c                   17.6708(8)
_cell_angle_alpha                88.3611(14)
_cell_angle_beta                 76.5046(13)
_cell_angle_gamma                80.2492(13)
_cell_volume                     2792.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9131
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71858
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9784
_reflns_number_gt                8974
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0509P)²+6.1119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9784
_refine_ls_number_parameters     613
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.189249(16) 0.647630(14) 0.744508(11) 0.01083(6) Uani 1 1 d U . .
Rh2 Rh -0.212779(16) 0.739873(14) 0.583597(11) 0.01083(6) Uani 1 1 d U . .
S2 S -0.16643(5) 0.81031(4) 0.69323(3) 0.01083(6) Uani 1 1 d U . .
S1 S -0.06441(5) 0.61589(4) 0.61754(3) 0.01083(6) Uani 1 1 d . . .
Cl1 Cl 0.86491(8) 1.02334(7) 0.82238(5) 0.0381(2) Uani 1 1 d . . .
Cl4 Cl 0.86663(9) 0.92499(7) 0.00047(6) 0.0446(2) Uani 1 1 d . . .
Cl3 Cl 1.05815(8) 0.78901(7) 0.04131(5) 0.0417(2) Uani 1 1 d . . .
Cl2 Cl 0.83155(9) 1.10780(7) 0.67547(5) 0.0475(3) Uani 1 1 d . . .
C13 C -0.2769(2) 0.5964(2) 0.85923(15) 0.0183(6) Uani 1 1 d . . .
C36 C 0.6969(2) 0.60795(19) 0.13786(15) 0.0155(5) Uani 1 1 d . . .
C26 C 0.0365(2) 0.69625(19) 0.62107(15) 0.0144(5) Uani 1 1 d . . .
C25 C 0.1563(2) 0.6725(2) 0.59038(17) 0.0205(6) Uani 1 1 d . . .
H25A H 0.1888 0.6099 0.5676 0.025 Uiso 1 1 calc R . .
C52 C 0.5221(3) 0.5350(2) 0.38631(16) 0.0189(6) Uani 1 1 d . . .
H52A H 0.5588 0.4826 0.4126 0.023 Uiso 1 1 calc R . .
C54 C 0.6943(2) 0.75843(19) 0.23706(15) 0.0157(5) Uani 1 1 d . . .
C27 C -0.3060(2) 0.5796(2) 0.68384(15) 0.0171(5) Uani 1 1 d . . .
H27A H -0.2653 0.5379 0.6378 0.020 Uiso 1 1 calc R . .
H27B H -0.3708 0.5516 0.7182 0.020 Uiso 1 1 calc R . .
C37 C 0.7867(2) 0.6317(2) 0.07645(16) 0.0182(6) Uani 1 1 d . . .
H37A H 0.8024 0.6967 0.0732 0.022 Uiso 1 1 calc R . .
C43 C 0.5465(2) 0.8586(2) 0.12704(16) 0.0187(6) Uani 1 1 d . . .
H43A H 0.5995 0.8892 0.1469 0.022 Uiso 1 1 calc R . .
C55 C 0.8165(2) 0.7421(2) 0.22496(16) 0.0181(6) Uani 1 1 d . . .
H55A H 0.8603 0.6887 0.1927 0.022 Uiso 1 1 calc R . .
C29 C -0.4430(2) 0.73538(19) 0.71266(15) 0.0147(5) Uani 1 1 d . . .
C41 C 0.6759(2) 0.5119(2) 0.13711(16) 0.0194(6) Uani 1 1 d . . .
H41A H 0.6156 0.4924 0.1770 0.023 Uiso 1 1 calc R . .
C4 C -0.3259(2) 0.7722(2) 0.50125(15) 0.0161(5) Uani 1 1 d . . .
C3 C -0.2227(2) 0.70512(19) 0.46721(15) 0.0154(5) Uani 1 1 d . . .
C48 C 0.5353(2) 0.64644(19) 0.27532(15) 0.0158(5) Uani 1 1 d . . .
C21 C -0.0105(2) 0.7880(2) 0.65621(15) 0.0144(5) Uani 1 1 d . . .
C38 C 0.8532(3) 0.5640(2) 0.02068(16) 0.0218(6) Uani 1 1 d . . .
H38A H 0.9145 0.5826 -0.0189 0.026 Uiso 1 1 calc R . .
C22 C 0.0620(2) 0.8557(2) 0.65941(16) 0.0178(5) Uani 1 1 d . . .
H22A H 0.0298 0.9179 0.6831 0.021 Uiso 1 1 calc R . .
C57 C 0.8175(3) 0.8788(2) 0.30518(17) 0.0247(6) Uani 1 1 d . . .
H57A H 0.8586 0.9199 0.3268 0.030 Uiso 1 1 calc R . .
C53 C 0.5851(2) 0.5701(2) 0.31741(16) 0.0166(5) Uani 1 1 d . . .
H53A H 0.6649 0.5414 0.2982 0.020 Uiso 1 1 calc R . .
C34 C -0.5439(2) 0.6920(2) 0.72785(16) 0.0189(6) Uani 1 1 d . . .
H34A H -0.5382 0.6263 0.7118 0.023 Uiso 1 1 calc R . .
C12 C -0.1772(3) 0.5241(2) 0.82249(15) 0.0181(6) Uani 1 1 d . . .
C47 C 0.4568(2) 0.7211(2) 0.11508(17) 0.0207(6) Uani 1 1 d . . .
H47A H 0.4468 0.6554 0.1269 0.025 Uiso 1 1 calc R . .
C45 C 0.4048(3) 0.8695(2) 0.04797(17) 0.0279(7) Uani 1 1 d . . .
H45A H 0.3610 0.9057 0.0149 0.033 Uiso 1 1 calc R . .
C7 C 0.0027(2) 0.7104(2) 0.42488(16) 0.0212(6) Uani 1 1 d . . .
H7A H 0.0222 0.7274 0.3697 0.032 Uiso 1 1 calc R . .
H7B H 0.0124 0.6392 0.4298 0.032 Uiso 1 1 calc R . .
H7C H 0.0551 0.7358 0.4518 0.032 Uiso 1 1 calc R . .
C18 C -0.4010(3) 0.5805(2) 0.88708(17) 0.0263(7) Uani 1 1 d . . .
H18A H -0.4134 0.5572 0.9408 0.040 Uiso 1 1 calc R . .
H18B H -0.4168 0.5318 0.8537 0.040 Uiso 1 1 calc R . .
H18C H -0.4543 0.6422 0.8851 0.040 Uiso 1 1 calc R . .
B1 B 0.6160(3) 0.6930(2) 0.19967(17) 0.0149(6) Uani 1 1 d . . .
C33 C -0.6523(3) 0.7431(2) 0.76594(18) 0.0241(6) Uani 1 1 d . . .
H33A H -0.7193 0.7116 0.7755 0.029 Uiso 1 1 calc R . .
C2 C -0.1219(2) 0.7544(2) 0.46046(15) 0.0162(5) Uani 1 1 d . . .
C56 C 0.8774(3) 0.8007(2) 0.25807(16) 0.0228(6) Uani 1 1 d . . .
H56A H 0.9607 0.7864 0.2480 0.027 Uiso 1 1 calc R . .
C30 C -0.4569(2) 0.8327(2) 0.73549(18) 0.0233(6) Uani 1 1 d . . .
H30A H -0.3908 0.8652 0.7243 0.028 Uiso 1 1 calc R . .
C42 C 0.5361(2) 0.7613(2) 0.14764(15) 0.0161(5) Uani 1 1 d . . .
C5 C -0.2903(2) 0.8599(2) 0.52102(16) 0.0176(6) Uani 1 1 d . . .
C49 C 0.4170(2) 0.6852(2) 0.30756(17) 0.0213(6) Uani 1 1 d . . .
H49A H 0.3788 0.7363 0.2810 0.026 Uiso 1 1 calc R . .
C20 C -0.0268(3) 0.7361(2) 0.84535(17) 0.0204(6) Uani 1 1 d . . .
H20A H -0.0053 0.7291 0.8958 0.031 Uiso 1 1 calc R . .
H20B H -0.0657 0.8032 0.8402 0.031 Uiso 1 1 calc R . .
H20C H 0.0442 0.7214 0.8034 0.031 Uiso 1 1 calc R . .
C11 C -0.0734(2) 0.5683(2) 0.81374(15) 0.0171(5) Uani 1 1 d . . .
C50 C 0.3539(3) 0.6519(2) 0.37670(17) 0.0239(6) Uani 1 1 d . . .
H50A H 0.2744 0.6810 0.3968 0.029 Uiso 1 1 calc R . .
C44 C 0.4820(3) 0.9118(2) 0.07855(17) 0.0250(6) Uani 1 1 d . . .
H44A H 0.4912 0.9776 0.0665 0.030 Uiso 1 1 calc R . .
C14 C -0.2352(2) 0.6844(2) 0.86859(15) 0.0163(5) Uani 1 1 d . . .
C8 C -0.2172(3) 0.6067(2) 0.43359(17) 0.0227(6) Uani 1 1 d . . .
H8A H -0.2238 0.6135 0.3794 0.034 Uiso 1 1 calc R . .
H8B H -0.2821 0.5763 0.4637 0.034 Uiso 1 1 calc R . .
H8C H -0.1422 0.5657 0.4356 0.034 Uiso 1 1 calc R . .
C51 C 0.4059(3) 0.5765(2) 0.41643(16) 0.0214(6) Uani 1 1 d . . .
H51A H 0.3628 0.5536 0.4637 0.026 Uiso 1 1 calc R . .
C17 C -0.1795(3) 0.4196(2) 0.80538(19) 0.0273(7) Uani 1 1 d . . .
H17A H -0.1733 0.3802 0.8516 0.041 Uiso 1 1 calc R . .
H17B H -0.1133 0.3954 0.7621 0.041 Uiso 1 1 calc R . .
H17C H -0.2534 0.4147 0.7913 0.041 Uiso 1 1 calc R . .
C9 C -0.4501(2) 0.7550(2) 0.51218(18) 0.0230(6) Uani 1 1 d . . .
H9A H -0.4792 0.7768 0.4660 0.035 Uiso 1 1 calc R . .
H9B H -0.4997 0.7918 0.5579 0.035 Uiso 1 1 calc R . .
H9C H -0.4526 0.6852 0.5198 0.035 Uiso 1 1 calc R . .
C16 C 0.0508(3) 0.5194(2) 0.78289(17) 0.0236(6) Uani 1 1 d . . .
H16A H 0.0829 0.4891 0.8259 0.035 Uiso 1 1 calc R . .
H16B H 0.0981 0.5680 0.7580 0.035 Uiso 1 1 calc R . .
H16C H 0.0528 0.4691 0.7446 0.035 Uiso 1 1 calc R . .
C23 C 0.1826(3) 0.8315(2) 0.62743(18) 0.0235(6) Uani 1 1 d . . .
H23A H 0.2327 0.8775 0.6293 0.028 Uiso 1 1 calc R . .
C46 C 0.3922(3) 0.7734(2) 0.06626(17) 0.0260(6) Uani 1 1 d . . .
H46A H 0.3397 0.7434 0.0455 0.031 Uiso 1 1 calc R . .
C40 C 0.7400(3) 0.4436(2) 0.08001(17) 0.0243(6) Uani 1 1 d . . .
H40A H 0.7214 0.3796 0.0807 0.029 Uiso 1 1 calc R . .
C1 C -0.1628(2) 0.84866(19) 0.49280(15) 0.0164(5) Uani 1 1 d . . .
C6 C -0.0905(3) 0.9252(2) 0.49837(17) 0.0229(6) Uani 1 1 d . . .
H6A H -0.0815 0.9639 0.4507 0.034 Uiso 1 1 calc R . .
H6B H -0.0130 0.8940 0.5048 0.034 Uiso 1 1 calc R . .
H6C H -0.1298 0.9681 0.5432 0.034 Uiso 1 1 calc R . .
C32 C -0.6650(2) 0.8390(2) 0.79027(17) 0.0235(6) Uani 1 1 d . . .
C58 C 0.6957(3) 0.8965(2) 0.32047(18) 0.0275(7) Uani 1 1 d . . .
H58A H 0.6528 0.9493 0.3539 0.033 Uiso 1 1 calc R . .
C31 C -0.5654(3) 0.8832(2) 0.77434(18) 0.0258(6) Uani 1 1 d . . .
H31A H -0.5717 0.9490 0.7903 0.031 Uiso 1 1 calc R . .
C60 C 0.7619(3) 1.0679(2) 0.76733(17) 0.0242(6) Uani 1 1 d . . .
H60A H 0.7051 1.1230 0.7957 0.029 Uiso 1 1 calc R . .
H60B H 0.7178 1.0157 0.7604 0.029 Uiso 1 1 calc R . .
C39 C 0.8307(3) 0.4690(2) 0.02228(17) 0.0258(7) Uani 1 1 d . . .
H39A H 0.8767 0.4222 -0.0156 0.031 Uiso 1 1 calc R . .
C59 C 0.6363(3) 0.8376(2) 0.28728(17) 0.0235(6) Uani 1 1 d . . .
H59A H 0.5529 0.8514 0.2989 0.028 Uiso 1 1 calc R . .
C19 C -0.3085(3) 0.7763(2) 0.90643(17) 0.0241(6) Uani 1 1 d . . .
H19A H -0.3147 0.7733 0.9627 0.036 Uiso 1 1 calc R . .
H19B H -0.3871 0.7835 0.8962 0.036 Uiso 1 1 calc R . .
H19C H -0.2716 0.8324 0.8852 0.036 Uiso 1 1 calc R . .
C15 C -0.1083(2) 0.6669(2) 0.84037(15) 0.0153(5) Uani 1 1 d . . .
C35 C -0.7827(3) 0.8948(3) 0.8319(2) 0.0332(7) Uani 1 1 d . . .
H35A H -0.8424 0.8525 0.8382 0.050 Uiso 1 1 calc R . .
H35B H -0.8044 0.9520 0.8013 0.050 Uiso 1 1 calc R . .
H35C H -0.7778 0.9163 0.8832 0.050 Uiso 1 1 calc R . .
C24 C 0.2294(2) 0.7405(2) 0.59293(18) 0.0251(6) Uani 1 1 d . . .
H24A H 0.3114 0.7245 0.5710 0.030 Uiso 1 1 calc R . .
C10 C -0.3686(3) 0.9523(2) 0.55410(19) 0.0276(7) Uani 1 1 d . . .
H10A H -0.3901 0.9929 0.5117 0.041 Uiso 1 1 calc R . .
H10B H -0.3272 0.9879 0.5829 0.041 Uiso 1 1 calc R . .
H10C H -0.4398 0.9364 0.5893 0.041 Uiso 1 1 calc R . .
C61 C 0.9440(3) 0.8880(2) 0.07164(19) 0.0339(8) Uani 1 1 d . . .
H61A H 0.8890 0.8693 0.1188 0.041 Uiso 1 1 calc R . .
H61B H 0.9775 0.9437 0.0858 0.041 Uiso 1 1 calc R . .
C28 C -0.3284(2) 0.6774(2) 0.67080(15) 0.0157(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 C12 2.176(3) . ?
Rh1 C15 2.177(3) . ?
Rh1 C14 2.186(3) . ?
Rh1 C11 2.191(3) . ?
Rh1 C13 2.209(3) . ?
Rh1 C27 2.272(2) . ?
Rh1 C28 2.311(2) . ?
Rh1 S1 2.3892(6) . ?
Rh1 S2 2.4444(6) . ?
Rh1 Rh2 3.1378(3) . ?
Rh2 C28 2.086(3) . ?
Rh2 C3 2.160(3) . ?
Rh2 C5 2.168(3) . ?
Rh2 C4 2.190(3) . ?
Rh2 C2 2.212(3) . ?
Rh2 C1 2.220(3) . ?
Rh2 S2 2.4087(6) . ?
Rh2 S1 2.4156(6) . ?
S2 C21 1.790(3) . ?
S1 C26 1.783(3) . ?
Cl1 C60 1.758(3) . ?
Cl4 C61 1.741(3) . ?
Cl3 C61 1.757(3) . ?
Cl2 C60 1.761(3) . ?
C13 C14 1.420(4) . ?
C13 C12 1.451(4) . ?
C13 C18 1.493(4) . ?
C36 C41 1.399(4) . ?
C36 C37 1.408(4) . ?
C36 B1 1.646(4) . ?
C26 C25 1.385(4) . ?
C26 C21 1.401(4) . ?
C25 C24 1.394(4) . ?
C52 C51 1.388(4) . ?
C52 C53 1.394(4) . ?
C54 C55 1.396(4) . ?
C54 C59 1.409(4) . ?
C54 B1 1.653(4) . ?
C27 C28 1.363(4) . ?
C37 C38 1.384(4) . ?
C43 C44 1.394(4) . ?
C43 C42 1.408(4) . ?
C55 C56 1.397(4) . ?
C29 C30 1.393(4) . ?
C29 C34 1.399(4) . ?
C29 C28 1.496(4) . ?
C41 C40 1.396(4) . ?
C4 C3 1.427(4) . ?
C4 C5 1.432(4) . ?
C4 C9 1.501(4) . ?
C3 C2 1.456(4) . ?
C3 C8 1.491(4) . ?
C48 C53 1.405(4) . ?
C48 C49 1.405(4) . ?
C48 B1 1.639(4) . ?
C21 C22 1.388(4) . ?
C38 C39 1.388(4) . ?
C22 C23 1.398(4) . ?
C57 C56 1.375(4) . ?
C57 C58 1.387(5) . ?
C34 C33 1.388(4) . ?
C12 C11 1.443(4) . ?
C12 C17 1.497(4) . ?
C47 C46 1.394(4) . ?
C47 C42 1.407(4) . ?
C45 C44 1.382(5) . ?
C45 C46 1.389(5) . ?
C7 C2 1.496(4) . ?
B1 C42 1.643(4) . ?
C33 C32 1.384(4) . ?
C2 C1 1.405(4) . ?
C30 C31 1.390(4) . ?
C5 C1 1.462(4) . ?
C5 C10 1.495(4) . ?
C49 C50 1.388(4) . ?
C20 C15 1.492(4) . ?
C11 C15 1.423(4) . ?
C11 C16 1.496(4) . ?
C50 C51 1.383(4) . ?
C14 C15 1.452(4) . ?
C14 C19 1.496(4) . ?
C23 C24 1.388(4) . ?
C40 C39 1.386(4) . ?
C1 C6 1.494(4) . ?
C32 C31 1.392(4) . ?
C32 C35 1.510(4) . ?
C58 C59 1.388(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Rh1 C15 64.59(10) . . ?
C12 Rh1 C14 64.47(10) . . ?
C15 Rh1 C14 38.89(10) . . ?
C12 Rh1 C11 38.58(10) . . ?
C15 Rh1 C11 38.03(10) . . ?
C14 Rh1 C11 64.16(10) . . ?
C12 Rh1 C13 38.65(10) . . ?
C15 Rh1 C13 64.04(10) . . ?
C14 Rh1 C13 37.71(10) . . ?
C11 Rh1 C13 63.95(10) . . ?
C12 Rh1 C27 91.64(10) . . ?
C15 Rh1 C27 154.45(10) . . ?
C14 Rh1 C27 123.72(10) . . ?
C11 Rh1 C27 125.33(10) . . ?
C13 Rh1 C27 91.76(10) . . ?
C12 Rh1 C28 123.10(10) . . ?
C15 Rh1 C28 156.88(10) . . ?
C14 Rh1 C28 120.94(10) . . ?
C11 Rh1 C28 159.85(10) . . ?
C13 Rh1 C28 107.14(10) . . ?
C27 Rh1 C28 34.60(10) . . ?
C12 Rh1 S1 113.46(8) . . ?
C15 Rh1 S1 118.17(7) . . ?
C14 Rh1 S1 156.82(7) . . ?
C11 Rh1 S1 99.24(7) . . ?
C13 Rh1 S1 150.89(8) . . ?
C27 Rh1 S1 78.72(7) . . ?
C28 Rh1 S1 80.39(7) . . ?
C12 Rh1 S2 157.63(7) . . ?
C15 Rh1 S2 93.04(7) . . ?
C14 Rh1 S2 98.45(7) . . ?
C11 Rh1 S2 122.23(8) . . ?
C13 Rh1 S2 132.64(8) . . ?
C27 Rh1 S2 110.37(7) . . ?
C28 Rh1 S2 77.46(7) . . ?
S1 Rh1 S2 76.16(2) . . ?
C12 Rh1 Rh2 152.17(7) . . ?
C15 Rh1 Rh2 140.28(7) . . ?
C14 Rh1 Rh2 140.78(7) . . ?
C11 Rh1 Rh2 147.27(7) . . ?
C13 Rh1 Rh2 148.11(7) . . ?
C27 Rh1 Rh2 65.14(7) . . ?
C28 Rh1 Rh2 41.66(7) . . ?
S1 Rh1 Rh2 49.594(15) . . ?
S2 Rh1 Rh2 49.223(15) . . ?
C28 Rh2 C3 113.74(10) . . ?
C28 Rh2 C5 116.45(10) . . ?
C3 Rh2 C5 64.59(10) . . ?
C28 Rh2 C4 98.25(10) . . ?
C3 Rh2 C4 38.28(10) . . ?
C5 Rh2 C4 38.37(10) . . ?
C28 Rh2 C2 151.81(10) . . ?
C3 Rh2 C2 38.88(10) . . ?
C5 Rh2 C2 64.02(10) . . ?
C4 Rh2 C2 64.01(10) . . ?
C28 Rh2 C1 155.14(10) . . ?
C3 Rh2 C1 63.84(10) . . ?
C5 Rh2 C1 38.91(10) . . ?
C4 Rh2 C1 63.95(10) . . ?
C2 Rh2 C1 36.97(10) . . ?
C28 Rh2 S2 82.62(7) . . ?
C3 Rh2 S2 163.46(7) . . ?
C5 Rh2 S2 106.83(7) . . ?
C4 Rh2 S2 141.18(8) . . ?
C2 Rh2 S2 125.16(7) . . ?
C1 Rh2 S2 100.38(7) . . ?
C28 Rh2 S1 84.41(7) . . ?
C3 Rh2 S1 106.57(7) . . ?
C5 Rh2 S1 159.05(8) . . ?
C4 Rh2 S1 142.47(8) . . ?
C2 Rh2 S1 96.86(7) . . ?
C1 Rh2 S1 120.37(7) . . ?
S2 Rh2 S1 76.35(2) . . ?
C28 Rh2 Rh1 47.43(7) . . ?
C3 Rh2 Rh1 143.32(7) . . ?
C5 Rh2 Rh1 147.95(7) . . ?
C4 Rh2 Rh1 145.65(7) . . ?
C2 Rh2 Rh1 145.19(7) . . ?
C1 Rh2 Rh1 148.15(7) . . ?
S2 Rh2 Rh1 50.216(15) . . ?
S1 Rh2 Rh1 48.865(15) . . ?
C21 S2 Rh2 95.91(9) . . ?
C21 S2 Rh1 98.17(9) . . ?
Rh2 S2 Rh1 80.561(19) . . ?
C26 S1 Rh1 98.87(9) . . ?
C26 S1 Rh2 95.60(9) . . ?
Rh1 S1 Rh2 81.54(2) . . ?
C14 C13 C12 108.2(2) . . ?
C14 C13 C18 125.3(3) . . ?
C12 C13 C18 126.4(3) . . ?
C14 C13 Rh1 70.24(15) . . ?
C12 C13 Rh1 69.44(15) . . ?
C18 C13 Rh1 128.8(2) . . ?
C41 C36 C37 115.4(2) . . ?
C41 C36 B1 123.9(2) . . ?
C37 C36 B1 120.4(2) . . ?
C25 C26 C21 119.7(2) . . ?
C25 C26 S1 123.3(2) . . ?
C21 C26 S1 116.9(2) . . ?
C26 C25 C24 120.1(3) . . ?
C51 C52 C53 119.9(3) . . ?
C55 C54 C59 114.6(3) . . ?
C55 C54 B1 126.0(2) . . ?
C59 C54 B1 119.4(2) . . ?
C28 C27 Rh1 74.27(15) . . ?
C38 C37 C36 122.6(3) . . ?
C44 C43 C42 122.5(3) . . ?
C56 C55 C54 123.1(3) . . ?
C30 C29 C34 117.0(2) . . ?
C30 C29 C28 123.8(2) . . ?
C34 C29 C28 119.2(2) . . ?
C40 C41 C36 122.6(3) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C9 126.0(3) . . ?
C5 C4 C9 126.1(3) . . ?
C3 C4 Rh2 69.73(14) . . ?
C5 C4 Rh2 69.99(14) . . ?
C9 C4 Rh2 127.21(19) . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 C8 126.9(2) . . ?
C2 C3 C8 124.6(3) . . ?
C4 C3 Rh2 71.99(15) . . ?
C2 C3 Rh2 72.49(14) . . ?
C8 C3 Rh2 127.71(19) . . ?
C53 C48 C49 115.3(2) . . ?
C53 C48 B1 120.9(2) . . ?
C49 C48 B1 123.5(2) . . ?
C22 C21 C26 120.4(2) . . ?
C22 C21 S2 124.0(2) . . ?
C26 C21 S2 115.57(19) . . ?
C39 C38 C37 120.4(3) . . ?
C21 C22 C23 119.4(3) . . ?
C56 C57 C58 118.6(3) . . ?
C52 C53 C48 122.7(3) . . ?
C33 C34 C29 121.3(3) . . ?
C13 C12 C11 107.2(2) . . ?
C13 C12 C17 126.5(3) . . ?
C11 C12 C17 125.9(3) . . ?
C13 C12 Rh1 71.91(15) . . ?
C11 C12 Rh1 71.26(15) . . ?
C17 C12 Rh1 127.44(19) . . ?
C46 C47 C42 122.8(3) . . ?
C44 C45 C46 119.1(3) . . ?
C42 B1 C48 112.2(2) . . ?
C42 B1 C36 103.8(2) . . ?
C48 B1 C36 112.0(2) . . ?
C42 B1 C54 111.0(2) . . ?
C48 B1 C54 104.5(2) . . ?
C36 B1 C54 113.4(2) . . ?
C32 C33 C34 121.4(3) . . ?
C1 C2 C3 108.1(2) . . ?
C1 C2 C7 126.9(2) . . ?
C3 C2 C7 124.9(3) . . ?
C1 C2 Rh2 71.85(15) . . ?
C3 C2 Rh2 68.63(14) . . ?
C7 C2 Rh2 125.14(19) . . ?
C57 C56 C55 120.3(3) . . ?
C29 C30 C31 121.5(3) . . ?
C43 C42 C47 115.2(2) . . ?
C43 C42 B1 124.5(2) . . ?
C47 C42 B1 120.1(2) . . ?
C4 C5 C1 107.6(2) . . ?
C4 C5 C10 127.0(3) . . ?
C1 C5 C10 125.0(3) . . ?
C4 C5 Rh2 71.64(15) . . ?
C1 C5 Rh2 72.49(15) . . ?
C10 C5 Rh2 127.8(2) . . ?
C50 C49 C48 122.7(3) . . ?
C15 C11 C12 108.5(2) . . ?
C15 C11 C16 125.1(3) . . ?
C12 C11 C16 126.4(3) . . ?
C15 C11 Rh1 70.44(15) . . ?
C12 C11 Rh1 70.16(15) . . ?
C16 C11 Rh1 125.77(19) . . ?
C51 C50 C49 120.4(3) . . ?
C45 C44 C43 120.4(3) . . ?
C13 C14 C15 108.1(2) . . ?
C13 C14 C19 125.7(3) . . ?
C15 C14 C19 126.0(3) . . ?
C13 C14 Rh1 72.05(15) . . ?
C15 C14 Rh1 70.22(14) . . ?
C19 C14 Rh1 126.82(19) . . ?
C50 C51 C52 119.1(3) . . ?
C22 C23 C24 120.2(3) . . ?
C47 C46 C45 120.0(3) . . ?
C41 C40 C39 120.1(3) . . ?
C2 C1 C5 108.1(2) . . ?
C2 C1 C6 126.9(3) . . ?
C5 C1 C6 125.0(3) . . ?
C2 C1 Rh2 71.19(15) . . ?
C5 C1 Rh2 68.60(14) . . ?
C6 C1 Rh2 125.64(19) . . ?
C33 C32 C31 117.7(3) . . ?
C33 C32 C35 121.6(3) . . ?
C31 C32 C35 120.7(3) . . ?
C59 C58 C57 120.4(3) . . ?
C32 C31 C30 121.1(3) . . ?
Cl1 C60 Cl2 111.08(17) . . ?
C38 C39 C40 118.9(3) . . ?
C58 C59 C54 122.9(3) . . ?
C11 C15 C14 107.9(2) . . ?
C11 C15 C20 125.3(2) . . ?
C14 C15 C20 126.6(2) . . ?
C11 C15 Rh1 71.52(15) . . ?
C14 C15 Rh1 70.88(14) . . ?
C20 C15 Rh1 127.71(18) . . ?
C25 C24 C23 120.1(3) . . ?
Cl4 C61 Cl3 112.83(18) . . ?
C27 C28 C29 118.9(2) . . ?
C27 C28 Rh2 119.53(19) . . ?
C29 C28 Rh2 121.12(19) . . ?
C27 C28 Rh1 71.13(15) . . ?
C29 C28 Rh1 113.95(17) . . ?
Rh2 C28 Rh1 90.91(10) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_1_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 1457081'
_audit_update_record             
;
2017-10-07 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H68 Ir4 S4'
_chemical_formula_weight         1590.10

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7515(5)
_cell_length_b                   15.4939(7)
_cell_length_c                   16.0369(7)
_cell_angle_alpha                79.6888(14)
_cell_angle_beta                 77.9010(14)
_cell_angle_gamma                87.8163(14)
_cell_volume                     2569.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    10.519
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1504
_exptl_absorpt_correction_T_max  0.2533
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41132
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9029
_reflns_number_gt                8099
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0648P)²+24.1708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9029
_refine_ls_number_parameters     541
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1' Ir 0.79912(3) 0.714879(18) 0.300090(17) 0.00723(10) Uani 1 1 d U . .
Ir2 Ir 0.59613(3) 0.760987(18) -0.182748(17) 0.00752(10) Uani 1 1 d U . .
Ir2' Ir 0.56754(3) 0.780432(18) 0.319678(17) 0.00716(10) Uani 1 1 d U . .
Ir1 Ir 0.83312(3) 0.703061(18) -0.200520(18) 0.00805(10) Uani 1 1 d U . .
S2' S 0.68542(17) 0.75520(12) 0.42876(11) 0.0111(4) Uani 1 1 d U . .
S1 S 0.77704(17) 0.84995(11) -0.23814(11) 0.0096(4) Uani 1 1 d U . .
S2 S 0.70655(17) 0.73200(11) -0.07075(11) 0.0094(4) Uani 1 1 d U . .
S1' S 0.75246(17) 0.86261(11) 0.25499(11) 0.0102(4) Uani 1 1 d U . .
C26 C 0.7646(7) 0.8381(5) -0.0655(4) 0.0101(14) Uani 1 1 d U . .
C2 C 0.9598(7) 0.6607(5) -0.3107(5) 0.0118(15) Uani 1 1 d U . .
C5 C 0.9982(7) 0.6268(5) -0.1734(5) 0.0133(15) Uani 1 1 d U . .
C12' C 0.4272(7) 0.8105(5) 0.2373(5) 0.0103(14) Uani 1 1 d U . .
C4' C 0.8292(7) 0.5762(5) 0.2863(4) 0.0107(14) Uani 1 1 d U . .
C1 C 1.0359(7) 0.6839(5) -0.2541(5) 0.0110(15) Uani 1 1 d U . .
C5' C 0.9023(8) 0.5987(5) 0.3440(5) 0.0154(16) Uani 1 1 d U . .
C26' C 0.7565(7) 0.8583(5) 0.4245(5) 0.0130(15) Uani 1 1 d U . .
C13' C 0.4380(8) 0.7175(5) 0.2594(5) 0.0169(16) Uani 1 1 d U . .
C3 C 0.8800(7) 0.5889(5) -0.2670(5) 0.0128(15) Uani 1 1 d U . .
C12 C 0.4514(8) 0.8001(5) -0.2614(5) 0.0179(17) Uani 1 1 d U . .
C13 C 0.4750(7) 0.7084(5) -0.2576(5) 0.0135(15) Uani 1 1 d U . .
C25 C 0.7779(8) 0.8628(5) 0.0108(5) 0.0198(17) Uani 1 1 d U . .
H25A H 0.7530 0.8247 0.0649 0.024 Uiso 1 1 calc R . .
C3' C 0.8729(8) 0.6320(5) 0.2027(5) 0.0184(17) Uani 1 1 d U . .
C14' C 0.4068(8) 0.6941(5) 0.3521(5) 0.0166(16) Uani 1 1 d U . .
C21' C 0.7905(7) 0.9103(5) 0.3407(5) 0.0135(15) Uani 1 1 d U . .
C21 C 0.8006(7) 0.8931(5) -0.1463(5) 0.0138(15) Uani 1 1 d U . .
C15' C 0.3674(8) 0.7730(5) 0.3865(5) 0.0165(16) Uani 1 1 d U . .
C10 C 1.0607(8) 0.6234(6) -0.0962(5) 0.0233(18) Uani 1 1 d U . .
H10A H 1.1338 0.5836 -0.1014 0.035 Uiso 1 1 calc R . .
H10B H 0.9991 0.6022 -0.0426 0.035 Uiso 1 1 calc R . .
H10C H 1.0893 0.6823 -0.0947 0.035 Uiso 1 1 calc R . .
C14 C 0.4454(7) 0.6676(5) -0.1673(5) 0.0133(15) Uani 1 1 d U . .
C15 C 0.3982(8) 0.7339(5) -0.1173(5) 0.0171(16) Uani 1 1 d U . .
C2' C 0.9712(8) 0.6860(5) 0.2115(5) 0.0202(17) Uani 1 1 d U . .
C7 C 0.9700(8) 0.7040(5) -0.4045(5) 0.0206(17) Uani 1 1 d U . .
H7A H 1.0338 0.6732 -0.4418 0.031 Uiso 1 1 calc R . .
H7B H 0.9953 0.7654 -0.4118 0.031 Uiso 1 1 calc R . .
H7C H 0.8874 0.7013 -0.4207 0.031 Uiso 1 1 calc R . .
C25' C 0.7845(8) 0.8870(6) 0.4956(6) 0.0234(19) Uani 1 1 d U . .
H25B H 0.7609 0.8525 0.5517 0.028 Uiso 1 1 calc R . .
C11 C 0.3999(9) 0.8159(6) -0.1745(5) 0.0204(18) Uani 1 1 d U . .
C4 C 0.9011(7) 0.5688(5) -0.1793(5) 0.0145(16) Uani 1 1 d U . .
C22 C 0.8510(9) 0.9744(6) -0.1502(6) 0.0261(19) Uani 1 1 d U . .
H22A H 0.8758 1.0124 -0.2043 0.031 Uiso 1 1 calc R . .
C11' C 0.3806(8) 0.8449(5) 0.3167(5) 0.0174(17) Uani 1 1 d U . .
C8 C 0.7988(8) 0.5381(5) -0.3052(5) 0.0201(17) Uani 1 1 d U . .
H8A H 0.8493 0.4913 -0.3298 0.030 Uiso 1 1 calc R . .
H8B H 0.7663 0.5772 -0.3510 0.030 Uiso 1 1 calc R . .
H8C H 0.7274 0.5124 -0.2601 0.030 Uiso 1 1 calc R . .
C24 C 0.8282(9) 0.9444(6) 0.0062(6) 0.029(2) Uani 1 1 d U . .
H24A H 0.8380 0.9630 0.0578 0.034 Uiso 1 1 calc R . .
C18 C 0.5135(8) 0.6617(6) -0.3332(5) 0.0224(18) Uani 1 1 d U . .
H18A H 0.4374 0.6466 -0.3522 0.034 Uiso 1 1 calc R . .
H18B H 0.5598 0.6079 -0.3160 0.034 Uiso 1 1 calc R . .
H18C H 0.5684 0.6999 -0.3809 0.034 Uiso 1 1 calc R . .
C19' C 0.3990(9) 0.6032(6) 0.4046(6) 0.030(2) Uani 1 1 d U . .
H19A H 0.3145 0.5787 0.4098 0.045 Uiso 1 1 calc R . .
H19B H 0.4138 0.6055 0.4624 0.045 Uiso 1 1 calc R . .
H19C H 0.4638 0.5659 0.3758 0.045 Uiso 1 1 calc R . .
C17 C 0.4613(10) 0.8666(6) -0.3418(6) 0.031(2) Uani 1 1 d U . .
H17A H 0.3808 0.8692 -0.3616 0.046 Uiso 1 1 calc R . .
H17B H 0.5301 0.8502 -0.3868 0.046 Uiso 1 1 calc R . .
H17C H 0.4795 0.9241 -0.3299 0.046 Uiso 1 1 calc R . .
C23 C 0.8652(10) 1.0005(7) -0.0741(6) 0.033(2) Uani 1 1 d U . .
H23A H 0.9002 1.0565 -0.0764 0.039 Uiso 1 1 calc R . .
C1' C 0.9933(9) 0.6646(6) 0.2986(5) 0.0215(18) Uani 1 1 d U . .
C9 C 0.8380(8) 0.4957(6) -0.1113(5) 0.0222(18) Uani 1 1 d U . .
H9A H 0.8875 0.4417 -0.1159 0.033 Uiso 1 1 calc R . .
H9B H 0.7520 0.4869 -0.1196 0.033 Uiso 1 1 calc R . .
H9C H 0.8333 0.5107 -0.0539 0.033 Uiso 1 1 calc R . .
C17' C 0.4459(9) 0.8637(6) 0.1477(6) 0.029(2) Uani 1 1 d U . .
H17D H 0.3659 0.8663 0.1272 0.043 Uiso 1 1 calc R . .
H17E H 0.5117 0.8364 0.1085 0.043 Uiso 1 1 calc R . .
H17F H 0.4724 0.9233 0.1487 0.043 Uiso 1 1 calc R . .
C6 C 1.1392(9) 0.7503(6) -0.2764(6) 0.0257(19) Uani 1 1 d U . .
H6A H 1.2202 0.7228 -0.2983 0.038 Uiso 1 1 calc R . .
H6B H 1.1452 0.7739 -0.2246 0.038 Uiso 1 1 calc R . .
H6C H 1.1204 0.7981 -0.3210 0.038 Uiso 1 1 calc R . .
C9' C 0.7386(9) 0.5032(6) 0.3039(6) 0.0243(19) Uani 1 1 d U . .
H9'A H 0.7843 0.4498 0.2907 0.036 Uiso 1 1 calc R . .
H9'B H 0.6751 0.5174 0.2677 0.036 Uiso 1 1 calc R . .
H9'C H 0.6959 0.4939 0.3651 0.036 Uiso 1 1 calc R . .
C16' C 0.3386(10) 0.9367(6) 0.3227(6) 0.033(2) Uani 1 1 d U . .
H16A H 0.2488 0.9430 0.3189 0.050 Uiso 1 1 calc R . .
H16B H 0.3901 0.9772 0.2752 0.050 Uiso 1 1 calc R . .
H16C H 0.3491 0.9503 0.3782 0.050 Uiso 1 1 calc R . .
C22' C 0.8529(9) 0.9878(6) 0.3295(6) 0.031(2) Uani 1 1 d U . .
H22B H 0.8764 1.0226 0.2735 0.037 Uiso 1 1 calc R . .
C19 C 0.4502(9) 0.5701(6) -0.1329(6) 0.0247(19) Uani 1 1 d U . .
H19D H 0.3692 0.5430 -0.1327 0.037 Uiso 1 1 calc R . .
H19E H 0.4651 0.5609 -0.0737 0.037 Uiso 1 1 calc R . .
H19F H 0.5195 0.5432 -0.1699 0.037 Uiso 1 1 calc R . .
C23' C 0.8822(10) 1.0157(7) 0.4024(7) 0.038(2) Uani 1 1 d U . .
H23B H 0.9267 1.0692 0.3950 0.046 Uiso 1 1 calc R . .
C20' C 0.3184(10) 0.7793(6) 0.4796(6) 0.031(2) Uani 1 1 d U . .
H20A H 0.2256 0.7731 0.4935 0.047 Uiso 1 1 calc R . .
H20B H 0.3414 0.8364 0.4902 0.047 Uiso 1 1 calc R . .
H20C H 0.3560 0.7324 0.5163 0.047 Uiso 1 1 calc R . .
C20 C 0.3531(10) 0.7186(7) -0.0214(6) 0.035(2) Uani 1 1 d U . .
H20D H 0.2613 0.7074 -0.0070 0.052 Uiso 1 1 calc R . .
H20E H 0.3708 0.7706 0.0011 0.052 Uiso 1 1 calc R . .
H20F H 0.3975 0.6678 0.0047 0.052 Uiso 1 1 calc R . .
C18' C 0.4698(9) 0.6562(6) 0.1964(5) 0.0242(19) Uani 1 1 d U . .
H18D H 0.3917 0.6395 0.1809 0.036 Uiso 1 1 calc R . .
H18E H 0.5106 0.6036 0.2226 0.036 Uiso 1 1 calc R . .
H18F H 0.5280 0.6851 0.1442 0.036 Uiso 1 1 calc R . .
C10' C 0.8871(9) 0.5539(6) 0.4364(6) 0.029(2) Uani 1 1 d U . .
H10D H 0.9437 0.5028 0.4397 0.044 Uiso 1 1 calc R . .
H10E H 0.7988 0.5347 0.4588 0.044 Uiso 1 1 calc R . .
H10F H 0.9090 0.5948 0.4711 0.044 Uiso 1 1 calc R . .
C24' C 0.8469(10) 0.9658(7) 0.4848(7) 0.037(2) Uani 1 1 d U . .
H24B H 0.8655 0.9859 0.5334 0.044 Uiso 1 1 calc R . .
C7' C 1.0462(11) 0.7543(7) 0.1419(7) 0.040(2) Uani 1 1 d U . .
H7'A H 1.1199 0.7265 0.1097 0.060 Uiso 1 1 calc R . .
H7'B H 1.0755 0.7997 0.1687 0.060 Uiso 1 1 calc R . .
H7'C H 0.9920 0.7810 0.1021 0.060 Uiso 1 1 calc R . .
C8' C 0.8310(9) 0.6252(6) 0.1206(6) 0.030(2) Uani 1 1 d U . .
H8'A H 0.8835 0.5816 0.0918 0.044 Uiso 1 1 calc R . .
H8'B H 0.8405 0.6823 0.0822 0.044 Uiso 1 1 calc R . .
H8'C H 0.7416 0.6071 0.1342 0.044 Uiso 1 1 calc R . .
C16 C 0.3507(11) 0.9013(7) -0.1509(7) 0.043(3) Uani 1 1 d U . .
H16D H 0.2606 0.9071 -0.1540 0.065 Uiso 1 1 calc R . .
H16E H 0.3990 0.9493 -0.1914 0.065 Uiso 1 1 calc R . .
H16F H 0.3600 0.9035 -0.0919 0.065 Uiso 1 1 calc R . .
C6' C 1.0919(11) 0.7029(7) 0.3336(7) 0.040(2) Uani 1 1 d U . .
H6'A H 1.1700 0.6679 0.3250 0.059 Uiso 1 1 calc R . .
H6'B H 1.0610 0.7028 0.3957 0.059 Uiso 1 1 calc R . .
H6'C H 1.1098 0.7633 0.3033 0.059 Uiso 1 1 calc R . .


_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' C5' 2.165(8) . ?
Ir1' C2' 2.170(8) . ?
Ir1' C4' 2.205(7) . ?
Ir1' C3' 2.200(8) . ?
Ir1' C1' 2.197(9) . ?
Ir1' S1' 2.3422(18) . ?
Ir1' S2' 2.3427(18) . ?
Ir1' Ir2' 2.6312(4) . ?
Ir2 C14 2.160(8) . ?
Ir2 C15 2.187(8) . ?
Ir2 C12 2.203(8) . ?
Ir2 C13 2.211(7) . ?
Ir2 C11 2.231(9) . ?
Ir2 S2 2.3241(17) . ?
Ir2 S1 2.3482(18) . ?
Ir2 Ir1 2.6441(4) . ?
Ir2' C14' 2.144(8) . ?
Ir2' C12' 2.191(7) . ?
Ir2' C15' 2.191(8) . ?
Ir2' C13' 2.199(8) . ?
Ir2' C11' 2.215(9) . ?
Ir2' S2' 2.3379(18) . ?
Ir2' S1' 2.3463(18) . ?
Ir1 C4 2.171(8) . ?
Ir1 C2 2.179(7) . ?
Ir1 C5 2.171(8) . ?
Ir1 C1 2.199(7) . ?
Ir1 C3 2.214(7) . ?
Ir1 S1 2.3374(18) . ?
Ir1 S2 2.3418(18) . ?
S2' C26' 1.782(8) . ?
S1 C21 1.790(8) . ?
S2 C26 1.802(7) . ?
S1' C21' 1.795(8) . ?
C26 C25 1.382(11) . ?
C26 C21 1.405(10) . ?
C2 C3 1.416(10) . ?
C2 C1 1.441(10) . ?
C2 C7 1.517(10) . ?
C5 C1 1.421(10) . ?
C5 C4 1.431(11) . ?
C5 C10 1.521(11) . ?
C12' C13' 1.427(11) . ?
C12' C11' 1.453(11) . ?
C12' C17' 1.501(11) . ?
C4' C5' 1.427(10) . ?
C4' C3' 1.455(10) . ?
C4' C9' 1.470(11) . ?
C1 C6 1.486(11) . ?
C5' C1' 1.429(12) . ?
C5' C10' 1.498(11) . ?
C26' C25' 1.387(11) . ?
C26' C21' 1.420(10) . ?
C13' C14' 1.437(11) . ?
C13' C18' 1.487(11) . ?
C3 C4 1.448(10) . ?
C3 C8 1.485(11) . ?
C12 C13 1.426(11) . ?
C12 C11 1.447(11) . ?
C12 C17 1.487(12) . ?
C13 C14 1.447(10) . ?
C13 C18 1.498(11) . ?
C25 C24 1.377(12) . ?
C3' C2' 1.418(12) . ?
C3' C8' 1.499(12) . ?
C14' C15' 1.443(11) . ?
C14' C19' 1.502(12) . ?
C21' C22' 1.363(12) . ?
C21 C22 1.377(12) . ?
C15' C11' 1.418(11) . ?
C15' C20' 1.496(12) . ?
C14 C15 1.429(11) . ?
C14 C19 1.516(11) . ?
C15 C11 1.426(12) . ?
C15 C20 1.491(12) . ?
C2' C1' 1.444(12) . ?
C2' C7' 1.511(13) . ?
C25' C24' 1.381(13) . ?
C11 C16 1.488(14) . ?
C4 C9 1.495(11) . ?
C22 C23 1.390(13) . ?
C11' C16' 1.490(12) . ?
C24 C23 1.409(13) . ?
C1' C6' 1.487(13) . ?
C22' C23' 1.413(14) . ?
C23' C24' 1.391(14) . ?

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
C5' Ir1' C2' 64.0(3) . . ?
C5' Ir1' C4' 38.1(3) . . ?
C2' Ir1' C4' 63.9(3) . . ?
C5' Ir1' C3' 64.1(3) . . ?
C2' Ir1' C3' 37.9(3) . . ?
C4' Ir1' C3' 38.6(3) . . ?
C5' Ir1' C1' 38.2(3) . . ?
C2' Ir1' C1' 38.6(3) . . ?
C4' Ir1' C1' 64.1(3) . . ?
C3' Ir1' C1' 64.2(3) . . ?
C5' Ir1' S1' 160.3(2) . . ?
C2' Ir1' S1' 106.1(2) . . ?
C4' Ir1' S1' 155.28(19) . . ?
C3' Ir1' S1' 119.6(2) . . ?
C1' Ir1' S1' 123.5(2) . . ?
C5' Ir1' S2' 103.7(2) . . ?
C2' Ir1' S2' 154.0(2) . . ?
C4' Ir1' S2' 121.65(19) . . ?
C3' Ir1' S2' 159.3(2) . . ?
C1' Ir1' S2' 117.6(2) . . ?
S1' Ir1' S2' 77.74(6) . . ?
C5' Ir1' Ir2' 140.9(2) . . ?
C2' Ir1' Ir2' 147.5(2) . . ?
C4' Ir1' Ir2' 119.61(19) . . ?
C3' Ir1' Ir2' 122.4(2) . . ?
C1' Ir1' Ir2' 173.2(2) . . ?
S1' Ir1' Ir2' 55.94(4) . . ?
S2' Ir1' Ir2' 55.71(4) . . ?
C14 Ir2 C15 38.4(3) . . ?
C14 Ir2 C12 64.0(3) . . ?
C15 Ir2 C12 63.6(3) . . ?
C14 Ir2 C13 38.6(3) . . ?
C15 Ir2 C13 63.9(3) . . ?
C12 Ir2 C13 37.7(3) . . ?
C14 Ir2 C11 63.7(3) . . ?
C15 Ir2 C11 37.7(3) . . ?
C12 Ir2 C11 38.1(3) . . ?
C13 Ir2 C11 63.4(3) . . ?
C14 Ir2 S2 112.2(2) . . ?
C15 Ir2 S2 103.6(2) . . ?
C12 Ir2 S2 164.4(2) . . ?
C13 Ir2 S2 146.9(2) . . ?
C11 Ir2 S2 126.4(2) . . ?
C14 Ir2 S1 163.6(2) . . ?
C15 Ir2 S1 154.7(2) . . ?
C12 Ir2 S1 109.7(2) . . ?
C13 Ir2 S1 127.1(2) . . ?
C11 Ir2 S1 121.7(2) . . ?
S2 Ir2 S1 77.84(6) . . ?
C14 Ir2 Ir1 118.5(2) . . ?
C15 Ir2 Ir1 145.6(2) . . ?
C12 Ir2 Ir1 139.7(2) . . ?
C13 Ir2 Ir1 116.5(2) . . ?
C11 Ir2 Ir1 176.7(2) . . ?
S2 Ir2 Ir1 55.80(4) . . ?
S1 Ir2 Ir1 55.45(4) . . ?
C14' Ir2' C12' 64.6(3) . . ?
C14' Ir2' C15' 38.9(3) . . ?
C12' Ir2' C15' 63.8(3) . . ?
C14' Ir2' C13' 38.6(3) . . ?
C12' Ir2' C13' 37.9(3) . . ?
C15' Ir2' C13' 63.9(3) . . ?
C14' Ir2' C11' 64.4(3) . . ?
C12' Ir2' C11' 38.5(3) . . ?
C15' Ir2' C11' 37.5(3) . . ?
C13' Ir2' C11' 63.8(3) . . ?
C14' Ir2' S2' 110.4(2) . . ?
C12' Ir2' S2' 168.89(19) . . ?
C15' Ir2' S2' 105.8(2) . . ?
C13' Ir2' S2' 143.1(2) . . ?
C11' Ir2' S2' 130.7(2) . . ?
C14' Ir2' S1' 167.1(2) . . ?
C12' Ir2' S1' 109.1(2) . . ?
C15' Ir2' S1' 150.4(2) . . ?
C13' Ir2' S1' 129.6(2) . . ?
C11' Ir2' S1' 118.4(2) . . ?
S2' Ir2' S1' 77.75(6) . . ?
C14' Ir2' Ir1' 119.8(2) . . ?
C12' Ir2' Ir1' 135.15(19) . . ?
C15' Ir2' Ir1' 150.0(2) . . ?
C13' Ir2' Ir1' 114.5(2) . . ?
C11' Ir2' Ir1' 171.8(2) . . ?
S2' Ir2' Ir1' 55.88(4) . . ?
S1' Ir2' Ir1' 55.79(4) . . ?
C4 Ir1 C2 63.9(3) . . ?
C4 Ir1 C5 38.5(3) . . ?
C2 Ir1 C5 63.5(3) . . ?
C4 Ir1 C1 64.4(3) . . ?
C2 Ir1 C1 38.4(3) . . ?
C5 Ir1 C1 37.9(3) . . ?
C4 Ir1 C3 38.6(3) . . ?
C2 Ir1 C3 37.6(3) . . ?
C5 Ir1 C3 63.9(3) . . ?
C1 Ir1 C3 64.0(3) . . ?
C4 Ir1 S1 173.5(2) . . ?
C2 Ir1 S1 109.7(2) . . ?
C5 Ir1 S1 138.8(2) . . ?
C1 Ir1 S1 110.0(2) . . ?
C3 Ir1 S1 136.83(19) . . ?
C4 Ir1 S2 108.6(2) . . ?
C2 Ir1 S2 172.3(2) . . ?
C5 Ir1 S2 109.6(2) . . ?
C1 Ir1 S2 137.85(19) . . ?
C3 Ir1 S2 137.4(2) . . ?
S1 Ir1 S2 77.71(6) . . ?
C4 Ir1 Ir2 128.8(2) . . ?
C2 Ir1 Ir2 130.54(19) . . ?
C5 Ir1 Ir2 160.1(2) . . ?
C1 Ir1 Ir2 161.90(19) . . ?
C3 Ir1 Ir2 116.9(2) . . ?
S1 Ir1 Ir2 55.84(4) . . ?
S2 Ir1 Ir2 55.16(4) . . ?
C26' S2' Ir2' 104.7(3) . . ?
C26' S2' Ir1' 101.0(3) . . ?
Ir2' S2' Ir1' 68.41(5) . . ?
C21 S1 Ir1 101.0(3) . . ?
C21 S1 Ir2 103.5(3) . . ?
Ir1 S1 Ir2 68.71(5) . . ?
C26 S2 Ir2 103.8(2) . . ?
C26 S2 Ir1 101.7(2) . . ?
Ir2 S2 Ir1 69.04(5) . . ?
C21' S1' Ir1' 100.6(3) . . ?
C21' S1' Ir2' 104.6(3) . . ?
Ir1' S1' Ir2' 68.28(5) . . ?
C25 C26 C21 122.2(7) . . ?
C25 C26 S2 123.4(6) . . ?
C21 C26 S2 114.4(5) . . ?
C3 C2 C1 109.8(6) . . ?
C3 C2 C7 125.6(7) . . ?
C1 C2 C7 124.5(7) . . ?
C3 C2 Ir1 72.5(4) . . ?
C1 C2 Ir1 71.5(4) . . ?
C7 C2 Ir1 125.0(5) . . ?
C1 C5 C4 109.5(6) . . ?
C1 C5 C10 124.5(7) . . ?
C4 C5 C10 125.9(7) . . ?
C1 C5 Ir1 72.1(4) . . ?
C4 C5 Ir1 70.8(4) . . ?
C10 C5 Ir1 127.6(5) . . ?
C13' C12' C11' 108.1(6) . . ?
C13' C12' C17' 126.7(7) . . ?
C11' C12' C17' 124.9(7) . . ?
C13' C12' Ir2' 71.3(4) . . ?
C11' C12' Ir2' 71.6(4) . . ?
C17' C12' Ir2' 127.9(6) . . ?
C5' C4' C3' 107.1(6) . . ?
C5' C4' C9' 126.8(7) . . ?
C3' C4' C9' 125.7(7) . . ?
C5' C4' Ir1' 69.4(4) . . ?
C3' C4' Ir1' 70.6(4) . . ?
C9' C4' Ir1' 130.8(6) . . ?
C5 C1 C2 106.3(6) . . ?
C5 C1 C6 126.4(7) . . ?
C2 C1 C6 127.2(7) . . ?
C5 C1 Ir1 70.0(4) . . ?
C2 C1 Ir1 70.0(4) . . ?
C6 C1 Ir1 127.6(6) . . ?
C4' C5' C1' 109.7(7) . . ?
C4' C5' C10' 123.1(7) . . ?
C1' C5' C10' 127.1(7) . . ?
C4' C5' Ir1' 72.4(4) . . ?
C1' C5' Ir1' 72.1(5) . . ?
C10' C5' Ir1' 124.8(6) . . ?
C25' C26' C21' 120.2(7) . . ?
C25' C26' S2' 124.3(6) . . ?
C21' C26' S2' 115.5(5) . . ?
C12' C13' C14' 108.0(7) . . ?
C12' C13' C18' 125.4(7) . . ?
C14' C13' C18' 126.6(7) . . ?
C12' C13' Ir2' 70.8(4) . . ?
C14' C13' Ir2' 68.7(4) . . ?
C18' C13' Ir2' 128.4(6) . . ?
C2 C3 C4 107.0(6) . . ?
C2 C3 C8 126.9(7) . . ?
C4 C3 C8 125.9(7) . . ?
C2 C3 Ir1 69.9(4) . . ?
C4 C3 Ir1 69.1(4) . . ?
C8 C3 Ir1 130.2(6) . . ?
C13 C12 C11 108.6(7) . . ?
C13 C12 C17 125.7(7) . . ?
C11 C12 C17 125.2(8) . . ?
C13 C12 Ir2 71.5(4) . . ?
C11 C12 Ir2 72.0(5) . . ?
C17 C12 Ir2 128.6(6) . . ?
C12 C13 C14 107.3(6) . . ?
C12 C13 C18 126.5(7) . . ?
C14 C13 C18 126.0(7) . . ?
C12 C13 Ir2 70.8(4) . . ?
C14 C13 Ir2 68.8(4) . . ?
C18 C13 Ir2 129.1(6) . . ?
C26 C25 C24 118.0(8) . . ?
C2' C3' C4' 107.4(7) . . ?
C2' C3' C8' 126.8(8) . . ?
C4' C3' C8' 125.4(7) . . ?
C2' C3' Ir1' 69.9(5) . . ?
C4' C3' Ir1' 70.9(4) . . ?
C8' C3' Ir1' 129.9(6) . . ?
C15' C14' C13' 107.6(7) . . ?
C15' C14' C19' 125.0(7) . . ?
C13' C14' C19' 126.9(7) . . ?
C15' C14' Ir2' 72.3(5) . . ?
C13' C14' Ir2' 72.7(5) . . ?
C19' C14' Ir2' 126.5(6) . . ?
C22' C21' C26' 120.1(7) . . ?
C22' C21' S1' 125.0(6) . . ?
C26' C21' S1' 114.8(6) . . ?
C22 C21 C26 119.3(7) . . ?
C22 C21 S1 124.7(6) . . ?
C26 C21 S1 116.0(6) . . ?
C11' C15' C14' 108.6(7) . . ?
C11' C15' C20' 124.9(8) . . ?
C14' C15' C20' 126.4(7) . . ?
C11' C15' Ir2' 72.2(5) . . ?
C14' C15' Ir2' 68.8(5) . . ?
C20' C15' Ir2' 125.7(6) . . ?
C15 C14 C13 108.1(7) . . ?
C15 C14 C19 125.9(7) . . ?
C13 C14 C19 125.7(7) . . ?
C15 C14 Ir2 71.8(4) . . ?
C13 C14 Ir2 72.6(4) . . ?
C19 C14 Ir2 126.2(6) . . ?
C14 C15 C11 108.6(7) . . ?
C14 C15 C20 125.1(8) . . ?
C11 C15 C20 126.2(8) . . ?
C14 C15 Ir2 69.8(4) . . ?
C11 C15 Ir2 72.9(5) . . ?
C20 C15 Ir2 123.9(6) . . ?
C3' C2' C1' 109.5(7) . . ?
C3' C2' C7' 126.9(8) . . ?
C1' C2' C7' 123.6(8) . . ?
C3' C2' Ir1' 72.2(5) . . ?
C1' C2' Ir1' 71.7(5) . . ?
C7' C2' Ir1' 123.6(6) . . ?
C24' C25' C26' 119.9(8) . . ?
C15 C11 C12 107.3(7) . . ?
C15 C11 C16 126.8(8) . . ?
C12 C11 C16 125.8(8) . . ?
C15 C11 Ir2 69.5(5) . . ?
C12 C11 Ir2 69.9(5) . . ?
C16 C11 Ir2 128.7(7) . . ?
C5 C4 C3 107.3(6) . . ?
C5 C4 C9 127.7(7) . . ?
C3 C4 C9 124.8(7) . . ?
C5 C4 Ir1 70.8(4) . . ?
C3 C4 Ir1 72.3(4) . . ?
C9 C4 Ir1 125.7(6) . . ?
C21 C22 C23 119.4(8) . . ?
C15' C11' C12' 107.5(7) . . ?
C15' C11' C16' 126.0(8) . . ?
C12' C11' C16' 126.1(7) . . ?
C15' C11' Ir2' 70.3(5) . . ?
C12' C11' Ir2' 69.9(4) . . ?
C16' C11' Ir2' 131.0(6) . . ?
C25 C24 C23 120.7(9) . . ?
C22 C23 C24 120.4(9) . . ?
C5' C1' C2' 106.3(7) . . ?
C5' C1' C6' 126.9(8) . . ?
C2' C1' C6' 126.8(8) . . ?
C5' C1' Ir1' 69.7(5) . . ?
C2' C1' Ir1' 69.7(5) . . ?
C6' C1' Ir1' 125.8(7) . . ?
C21' C22' C23' 119.1(9) . . ?
C24' C23' C22' 120.9(10) . . ?
C25' C24' C23' 119.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.688
_refine_diff_density_min         -4.213
_refine_diff_density_rms         0.384
