# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1565673'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 B F24 Rh S2 Si'
_chemical_formula_weight         1348.77

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2532(6)
_cell_length_b                   12.7478(7)
_cell_length_c                   19.0546(11)
_cell_angle_alpha                73.523(2)
_cell_angle_beta                 89.902(2)
_cell_angle_gamma                79.469(2)
_cell_volume                     2802.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15650
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.71

_exptl_crystal_description       prismatic
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92818
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14486
_reflns_number_gt                9329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1145P)²+12.2370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14486
_refine_ls_number_parameters     980
_refine_ls_number_restraints     936
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.075
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.35649(4) 0.08854(4) 1.25492(2) 0.02935(14) Uani 1 1 d . . . . .
Si1 Si -0.17658(13) 0.08550(13) 1.22123(8) 0.0291(3) Uani 1 1 d . . . . .
S2 S -0.38607(13) 0.28162(12) 1.17526(9) 0.0362(3) Uani 1 1 d . . . . .
S3 S -0.29930(15) 0.12689(14) 1.35905(9) 0.0421(4) Uani 1 1 d . . . . .
C1 C -0.3789(6) -0.0706(5) 1.3039(4) 0.0428(15) Uani 1 1 d . . . . .
H1 H -0.339308 -0.112360 1.350974 0.051 Uiso 1 1 calc R U . . .
C2 C -0.5036(6) -0.0224(7) 1.3025(5) 0.0541(19) Uani 1 1 d . . . . .
C3 C -0.5392(6) -0.0207(7) 1.2243(5) 0.058(2) Uani 1 1 d . . . . .
H3 H -0.619169 -0.000101 1.211313 0.069 Uiso 1 1 calc R U . . .
C4 C -0.3652(7) -0.1210(6) 1.2399(4) 0.0529(18) Uani 1 1 d . . . . .
H4 H -0.304155 -0.184316 1.244132 0.063 Uiso 1 1 calc R U . . .
C5 C -0.4836(8) -0.1359(6) 1.2234(5) 0.068(2) Uani 1 1 d . . . . .
H5A H -0.492071 -0.148455 1.175975 0.081 Uiso 1 1 calc R U . . .
H5B H -0.507858 -0.194142 1.261450 0.081 Uiso 1 1 calc R U . . .
C6 C -0.3627(6) -0.0136(5) 1.1788(3) 0.0415(14) Uani 1 1 d . . . . .
H6 H -0.314598 -0.010519 1.137417 0.050 Uiso 1 1 calc R U . . .
C7 C -0.4647(6) 0.0491(6) 1.1728(4) 0.0467(16) Uani 1 1 d . . . . .
H7 H -0.494642 0.104932 1.126805 0.056 Uiso 1 1 calc R U . . .
C8 C -0.1673(5) 0.1680(5) 1.3437(3) 0.0362(13) Uani 1 1 d . . . . .
C9 C -0.1285(8) 0.2225(6) 1.3891(4) 0.059(2) Uani 1 1 d . . . . .
H9 H -0.168720 0.233770 1.428610 0.071 Uiso 1 1 calc R U . . .
C10 C -0.0315(9) 0.2591(8) 1.3753(5) 0.079(3) Uani 1 1 d . . . . .
H10 H -0.006258 0.298214 1.404364 0.095 Uiso 1 1 calc R U . . .
C11 C 0.0309(8) 0.2384(9) 1.3175(5) 0.081(3) Uani 1 1 d . . . . .
H11 H 0.099292 0.260356 1.309558 0.097 Uiso 1 1 calc R U . . .
C12 C -0.0099(6) 0.1848(7) 1.2720(4) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.030432 0.172727 1.232731 0.070 Uiso 1 1 calc R U . . .
C13 C -0.1120(5) 0.1485(5) 1.2851(3) 0.0394(14) Uani 1 1 d . . . . .
C14 C -0.2774(5) 0.2773(5) 1.1120(3) 0.0295(11) Uani 1 1 d . . . . .
C15 C -0.2887(6) 0.3624(5) 1.0458(3) 0.0411(14) Uani 1 1 d . . . . .
H15 H -0.349946 0.420525 1.035305 0.049 Uiso 1 1 calc R U . . .
C16 C -0.2069(7) 0.3579(6) 0.9965(3) 0.0492(18) Uani 1 1 d . . . . .
H16 H -0.212177 0.414931 0.952823 0.059 Uiso 1 1 calc R U . . .
C17 C -0.1193(6) 0.2726(6) 1.0103(4) 0.0491(17) Uani 1 1 d . . . . .
H17 H -0.065769 0.270479 0.975833 0.059 Uiso 1 1 calc R U . . .
C18 C -0.1087(5) 0.1884(6) 1.0754(4) 0.0428(15) Uani 1 1 d . . . . .
H18 H -0.047750 0.130175 1.084275 0.051 Uiso 1 1 calc R U . . .
C19 C -0.1879(5) 0.1889(5) 1.1285(3) 0.0311(12) Uani 1 1 d . . . . .
C20 C -0.0855(6) -0.0490(6) 1.2203(4) 0.0491(17) Uani 1 1 d . . . . .
H20A H -0.080465 -0.101168 1.268295 0.074 Uiso 1 1 calc R U . . .
H20B H -0.116613 -0.078714 1.185663 0.074 Uiso 1 1 calc R U . . .
H20C H -0.012581 -0.036081 1.206609 0.074 Uiso 1 1 calc R U . . .
C21 C -0.3504(7) 0.3802(5) 1.2200(4) 0.0519(18) Uani 1 1 d . . . . .
H21A H -0.403493 0.389746 1.255791 0.078 Uiso 1 1 calc R U . . .
H21B H -0.277477 0.352353 1.243627 0.078 Uiso 1 1 calc R U . . .
H21C H -0.351241 0.450603 1.184046 0.078 Uiso 1 1 calc R U . . .
C22 C -0.2611(9) 0.0017(7) 1.4325(4) 0.076(3) Uani 1 1 d . . . . .
H22A H -0.325639 -0.030407 1.446739 0.115 Uiso 1 1 calc R U . . .
H22B H -0.206785 -0.050230 1.416678 0.115 Uiso 1 1 calc R U . . .
H22C H -0.230202 0.018260 1.473443 0.115 Uiso 1 1 calc R U . . .
C201 C -0.2945(4) 0.3098(4) 0.8143(3) 0.0179(9) Uani 1 1 d . . . . .
C202 C -0.3912(4) 0.3402(4) 0.8492(3) 0.0218(10) Uani 1 1 d . . . . .
H202 H -0.434437 0.410879 0.829998 0.026 Uiso 1 1 calc R U . . .
C203 C -0.4241(4) 0.2694(4) 0.9106(3) 0.0251(10) Uani 1 1 d D . . . .
C204 C -0.3630(4) 0.1637(4) 0.9422(3) 0.0274(11) Uani 1 1 d . . . . .
H204 H -0.386046 0.115900 0.983739 0.033 Uiso 1 1 calc R U . . .
C205 C -0.2664(4) 0.1318(4) 0.9099(3) 0.0290(11) Uani 1 1 d D . . . .
C206 C -0.2337(4) 0.2029(4) 0.8472(3) 0.0243(10) Uani 1 1 d . . . . .
H206 H -0.168931 0.178432 0.826370 0.029 Uiso 1 1 calc R U . . .
C207 C -0.5302(5) 0.3043(4) 0.9440(3) 0.0433(16) Uani 1 1 d D . . . .
C208 C -0.1990(5) 0.0176(5) 0.9417(3) 0.059(2) Uani 1 1 d D . . . .
C209 C -0.1755(4) 0.4617(4) 0.7855(3) 0.0220(10) Uani 1 1 d . . . . .
C210 C -0.0640(4) 0.4162(4) 0.8099(3) 0.0262(10) Uani 1 1 d . . . . .
H210 H -0.029882 0.351401 0.799373 0.031 Uiso 1 1 calc R U . . .
C211 C -0.0035(4) 0.4639(5) 0.8490(3) 0.0310(12) Uani 1 1 d D . . . .
C212 C -0.0510(5) 0.5603(5) 0.8670(3) 0.0351(13) Uani 1 1 d . . . . .
H212 H -0.009983 0.593605 0.892469 0.042 Uiso 1 1 calc R U . . .
C213 C -0.1611(4) 0.6043(4) 0.8454(3) 0.0309(12) Uani 1 1 d D . . . .
C214 C -0.2220(4) 0.5574(4) 0.8049(3) 0.0249(10) Uani 1 1 d . . . . .
H214 H -0.295649 0.590653 0.790401 0.030 Uiso 1 1 calc R U . . .
C215 C 0.1162(5) 0.4119(5) 0.8703(3) 0.0487(17) Uani 1 1 d D . . . .
C216 C -0.2174(5) 0.7060(5) 0.8658(3) 0.0512(18) Uani 1 1 d D . . . .
C217 C -0.1757(4) 0.3353(4) 0.6920(3) 0.0220(10) Uani 1 1 d . . . . .
C218 C -0.2078(4) 0.2450(4) 0.6752(3) 0.0249(10) Uani 1 1 d . . . . .
H218 H -0.269085 0.218598 0.697219 0.030 Uiso 1 1 calc R U . . .
C219 C -0.1513(4) 0.1931(4) 0.6267(2) 0.0255(10) Uani 1 1 d D . . . .
C220 C -0.0592(4) 0.2293(5) 0.5935(3) 0.0285(11) Uani 1 1 d . . . . .
H220 H -0.020551 0.194328 0.561679 0.034 Uiso 1 1 calc R U . . .
C221 C -0.0259(4) 0.3195(4) 0.6087(3) 0.0270(11) Uani 1 1 d D . . . .
C222 C -0.0835(4) 0.3709(4) 0.6564(3) 0.0249(10) Uani 1 1 d . . . . .
H222 H -0.059746 0.431548 0.665088 0.030 Uiso 1 1 calc R U . . .
C223 C -0.1929(4) 0.0997(5) 0.6107(2) 0.0380(13) Uani 1 1 d D . . . .
C224 C 0.0789(4) 0.3532(4) 0.5776(2) 0.0382(14) Uani 1 1 d D . . . .
C225 C -0.3495(4) 0.4843(4) 0.6897(3) 0.0222(10) Uani 1 1 d . . . . .
C226 C -0.4470(4) 0.4513(4) 0.6743(3) 0.0249(10) Uani 1 1 d . . . . .
H226 H -0.459298 0.381403 0.700849 0.030 Uiso 1 1 calc R U . . .
C227 C -0.5265(4) 0.5191(4) 0.6206(3) 0.0293(11) Uani 1 1 d D . . . .
C228 C -0.5127(5) 0.6245(5) 0.5813(3) 0.0315(12) Uani 1 1 d . . . . .
H228 H -0.566554 0.670952 0.546322 0.038 Uiso 1 1 calc R U . . .
C229 C -0.4171(4) 0.6586(4) 0.5954(3) 0.0288(11) Uani 1 1 d D . . . .
C230 C -0.3370(4) 0.5903(4) 0.6480(3) 0.0247(10) Uani 1 1 d . . . . .
H230 H -0.273054 0.615929 0.655796 0.030 Uiso 1 1 calc R U . . .
C231 C -0.6287(5) 0.4776(4) 0.6074(3) 0.0442(15) Uani 1 1 d D . . . .
C232 C -0.3984(4) 0.7719(5) 0.5536(3) 0.0409(14) Uani 1 1 d D . . . .
B1 B -0.2488(4) 0.3973(4) 0.7457(3) 0.0187(10) Uani 1 1 d . . . . .
F1 F -0.6150(5) 0.3357(12) 0.8948(5) 0.077(3) Uani 0.571(16) 1 d D U P A 1
F2 F -0.5304(7) 0.3915(9) 0.9670(8) 0.084(3) Uani 0.571(16) 1 d D U P A 1
F3 F -0.5587(9) 0.2269(7) 0.9971(7) 0.091(4) Uani 0.571(16) 1 d D U P A 1
F101 F -0.5211(9) 0.2653(13) 1.0164(3) 0.067(4) Uani 0.429(16) 1 d D U P A 2
F102 F -0.6138(7) 0.2691(16) 0.9233(10) 0.087(4) Uani 0.429(16) 1 d D U P A 2
F103 F -0.5589(11) 0.4117(6) 0.9311(8) 0.080(5) Uani 0.429(16) 1 d D U P A 2
F4 F -0.2573(11) -0.0593(6) 0.9351(8) 0.093(4) Uani 0.394(10) 1 d D U P B 1
F5 F -0.1055(9) -0.0041(10) 0.9152(8) 0.122(6) Uani 0.394(10) 1 d D U P B 1
F6 F -0.1831(11) -0.0081(8) 1.0139(4) 0.063(4) Uani 0.394(10) 1 d D U P B 1
F104 F -0.0943(6) 0.0241(6) 0.9602(5) 0.087(3) Uani 0.606(10) 1 d D U P B 2
F105 F -0.2354(9) -0.0432(7) 0.9981(6) 0.132(5) Uani 0.606(10) 1 d D U P B 2
F106 F -0.1784(7) -0.0366(5) 0.8919(4) 0.072(3) Uani 0.606(10) 1 d D U P B 2
F7 F 0.1788(4) 0.4207(7) 0.8130(3) 0.089(3) Uani 0.817(8) 1 d D U P C 1
F8 F 0.1628(5) 0.4518(6) 0.9157(4) 0.091(3) Uani 0.817(8) 1 d D U P C 1
F9 F 0.1303(4) 0.3033(4) 0.9019(4) 0.074(2) Uani 0.817(8) 1 d D U P C 1
F107 F 0.1340(12) 0.368(2) 0.9417(5) 0.092(7) Uani 0.183(8) 1 d D U P C 2
F108 F 0.1553(12) 0.3333(18) 0.8408(14) 0.070(6) Uani 0.183(8) 1 d D U P C 2
F109 F 0.1814(9) 0.4861(12) 0.8518(16) 0.077(6) Uani 0.183(8) 1 d D U P C 2
F10 F -0.2231(14) 0.7969(6) 0.8098(6) 0.072(4) Uani 0.51(3) 1 d D U P D 1
F11 F -0.3202(8) 0.7018(10) 0.8836(12) 0.077(4) Uani 0.51(3) 1 d D U P D 1
F12 F -0.1652(13) 0.7227(11) 0.9202(8) 0.078(4) Uani 0.51(3) 1 d D U P D 1
F110 F -0.2876(14) 0.6805(10) 0.9174(9) 0.078(4) Uani 0.49(3) 1 d D U P D 2
F111 F -0.1443(8) 0.7508(11) 0.8927(10) 0.069(4) Uani 0.49(3) 1 d D U P D 2
F112 F -0.2714(16) 0.7827(9) 0.8104(6) 0.084(4) Uani 0.49(3) 1 d D U P D 2
F13 F -0.2769(17) 0.1371(8) 0.5583(14) 0.049(3) Uani 0.52(7) 1 d D U P E 1
F14 F -0.233(3) 0.0348(16) 0.6694(7) 0.047(3) Uani 0.52(7) 1 d D U P E 1
F15 F -0.1138(10) 0.0329(15) 0.5856(15) 0.041(3) Uani 0.52(7) 1 d D U P E 1
F113 F -0.202(3) 0.0183(13) 0.6724(5) 0.045(3) Uani 0.48(7) 1 d D U P E 2
F114 F -0.1251(14) 0.0510(17) 0.5683(14) 0.040(3) Uani 0.48(7) 1 d D U P E 2
F115 F -0.2942(12) 0.1321(11) 0.5758(16) 0.049(4) Uani 0.48(7) 1 d D U P E 2
F16 F 0.0988(13) 0.333(2) 0.5133(7) 0.053(3) Uani 0.54(5) 1 d D U P F 1
F17 F 0.1678(5) 0.2982(16) 0.6229(8) 0.057(3) Uani 0.54(5) 1 d D U P F 1
F18 F 0.0784(11) 0.4616(6) 0.5669(12) 0.045(3) Uani 0.54(5) 1 d D U P F 1
F116 F 0.0968(14) 0.4467(14) 0.5900(14) 0.049(3) Uani 0.46(5) 1 d D U P F 2
F117 F 0.0785(13) 0.371(2) 0.5048(4) 0.051(4) Uani 0.46(5) 1 d D U P F 2
F118 F 0.1685(6) 0.2746(13) 0.6059(12) 0.061(4) Uani 0.46(5) 1 d D U P F 2
F19 F -0.6051(7) 0.3874(9) 0.5848(9) 0.075(3) Uani 0.63(2) 1 d D U P G 1
F20 F -0.6821(9) 0.4468(14) 0.6686(4) 0.073(3) Uani 0.63(2) 1 d D U P G 1
F21 F -0.7007(8) 0.5511(8) 0.5587(8) 0.091(4) Uani 0.63(2) 1 d D U P G 1
F119 F -0.7105(9) 0.505(2) 0.6478(11) 0.073(4) Uani 0.37(2) 1 d D U P G 2
F120 F -0.6687(14) 0.5205(17) 0.5381(6) 0.080(5) Uani 0.37(2) 1 d D U P G 2
F121 F -0.6117(11) 0.3690(6) 0.6198(13) 0.071(5) Uani 0.37(2) 1 d D U P G 2
F22 F -0.3140(10) 0.7696(7) 0.5127(8) 0.086(4) Uani 0.542(16) 1 d D U P H 1
F23 F -0.3838(14) 0.8332(7) 0.5958(5) 0.082(4) Uani 0.542(16) 1 d D U P H 1
F24 F -0.4838(8) 0.8307(7) 0.5086(7) 0.080(4) Uani 0.542(16) 1 d D U P H 1
F122 F -0.4458(13) 0.8512(6) 0.5805(8) 0.074(4) Uani 0.458(16) 1 d D U P H 2
F123 F -0.4304(16) 0.8034(10) 0.4846(4) 0.082(4) Uani 0.458(16) 1 d D U P H 2
F124 F -0.2922(6) 0.7802(8) 0.5540(9) 0.076(4) Uani 0.458(16) 1 d D U P H 2
H01 H -0.528(8) -0.079(8) 1.344(6) 0.09(3) Uiso 1 1 d . . . . .
H02 H -0.525(7) 0.063(8) 1.292(5) 0.08(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
Rh1 C1 2.047(6) . ?
Rh1 C6 2.216(6) . ?
Rh1 C7 2.271(6) . ?
Rh1 Si1 2.2916(16) . ?
Rh1 S3 2.3124(16) . ?
Rh1 S2 2.4596(15) . ?
Rh1 C2 2.504(7) . ?
Si1 C19 1.869(6) . ?
Si1 C20 1.872(6) . ?
Si1 C13 1.882(6) . ?
S2 C14 1.798(6) . ?
S2 C21 1.818(7) . ?
S3 C22 1.785(8) . ?
S3 C8 1.789(6) . ?
C1 C4 1.526(10) . ?
C1 C2 1.537(10) . ?
C1 H1 0.9800 . ?
C2 C3 1.545(12) . ?
C2 H01 1.00(10) . ?
C2 H02 1.03(10) . ?
C3 C5 1.507(11) . ?
C3 C7 1.545(11) . ?
C3 H3 0.9800 . ?
C4 C6 1.530(10) . ?
C4 C5 1.541(11) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.341(10) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C13 1.365(9) . ?
C8 C9 1.384(9) . ?
C9 C10 1.354(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(9) . ?
C12 H12 0.9300 . ?
C14 C19 1.386(8) . ?
C14 C15 1.398(8) . ?
C15 C16 1.377(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.348(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(8) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C201 C206 1.397(7) . ?
C201 C202 1.405(6) . ?
C201 B1 1.632(7) . ?
C202 C203 1.370(7) . ?
C202 H202 0.9300 . ?
C203 C204 1.383(7) . ?
C203 C207 1.497(7) . ?
C204 C205 1.383(7) . ?
C204 H204 0.9300 . ?
C205 C206 1.387(7) . ?
C205 C208 1.493(8) . ?
C206 H206 0.9300 . ?
C207 F102 1.294(7) . ?
C207 F3 1.295(6) . ?
C207 F103 1.301(7) . ?
C207 F2 1.306(7) . ?
C207 F101 1.324(6) . ?
C207 F1 1.325(6) . ?
C208 F5 1.267(7) . ?
C208 F105 1.268(6) . ?
C208 F106 1.321(6) . ?
C208 F6 1.328(7) . ?
C208 F4 1.347(7) . ?
C208 F104 1.354(7) . ?
C209 C214 1.397(7) . ?
C209 C210 1.407(7) . ?
C209 B1 1.636(7) . ?
C210 C211 1.377(7) . ?
C210 H210 0.9300 . ?
C211 C212 1.394(8) . ?
C211 C215 1.499(8) . ?
C212 C213 1.377(8) . ?
C212 H212 0.9300 . ?
C213 C214 1.392(7) . ?
C213 C216 1.505(8) . ?
C214 H214 0.9300 . ?
C215 F108 1.300(7) . ?
C215 F8 1.300(6) . ?
C215 F107 1.317(7) . ?
C215 F109 1.320(7) . ?
C215 F9 1.323(6) . ?
C215 F7 1.324(6) . ?
C216 F112 1.300(7) . ?
C216 F12 1.306(7) . ?
C216 F11 1.310(7) . ?
C216 F110 1.315(7) . ?
C216 F111 1.321(7) . ?
C216 F10 1.325(7) . ?
C217 C218 1.397(7) . ?
C217 C222 1.398(7) . ?
C217 B1 1.635(7) . ?
C218 C219 1.397(7) . ?
C218 H218 0.9300 . ?
C219 C220 1.382(7) . ?
C219 C223 1.483(8) . ?
C220 C221 1.390(7) . ?
C220 H220 0.9300 . ?
C221 C222 1.385(7) . ?
C221 C224 1.497(7) . ?
C222 H222 0.9300 . ?
C223 F14 1.342(7) . ?
C223 F115 1.346(7) . ?
C223 F15 1.348(6) . ?
C223 F114 1.349(6) . ?
C223 F113 1.350(7) . ?
C223 F13 1.355(6) . ?
C224 F16 1.334(6) . ?
C224 F116 1.334(7) . ?
C224 F18 1.338(6) . ?
C224 F118 1.339(6) . ?
C224 F117 1.340(7) . ?
C224 F17 1.342(6) . ?
C225 C230 1.395(7) . ?
C225 C226 1.395(7) . ?
C225 B1 1.650(7) . ?
C226 C227 1.392(7) . ?
C226 H226 0.9300 . ?
C227 C228 1.380(8) . ?
C227 C231 1.493(8) . ?
C228 C229 1.375(8) . ?
C228 H228 0.9300 . ?
C229 C230 1.386(7) . ?
C229 C232 1.496(8) . ?
C230 H230 0.9300 . ?
C231 F21 1.313(6) . ?
C231 F121 1.315(7) . ?
C231 F119 1.317(7) . ?
C231 F19 1.325(6) . ?
C231 F20 1.330(6) . ?
C231 F120 1.333(7) . ?
C232 F22 1.295(6) . ?
C232 F123 1.300(6) . ?
C232 F23 1.302(7) . ?
C232 F122 1.304(6) . ?
C232 F24 1.322(6) . ?
C232 F124 1.325(7) . ?

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 C6 65.3(3) . . ?
C1 Rh1 C7 74.9(3) . . ?
C6 Rh1 C7 34.7(2) . . ?
C1 Rh1 Si1 109.6(2) . . ?
C6 Rh1 Si1 83.92(19) . . ?
C7 Rh1 Si1 112.5(2) . . ?
C1 Rh1 S3 97.66(19) . . ?
C6 Rh1 S3 155.85(18) . . ?
C7 Rh1 S3 161.1(2) . . ?
Si1 Rh1 S3 86.32(6) . . ?
C1 Rh1 S2 161.47(19) . . ?
C6 Rh1 S2 104.60(17) . . ?
C7 Rh1 S2 88.11(18) . . ?
Si1 Rh1 S2 83.51(5) . . ?
S3 Rh1 S2 96.14(6) . . ?
C1 Rh1 C2 37.8(3) . . ?
C6 Rh1 C2 75.8(3) . . ?
C7 Rh1 C2 61.7(3) . . ?
Si1 Rh1 C2 146.9(2) . . ?
S3 Rh1 C2 101.7(2) . . ?
S2 Rh1 C2 126.6(2) . . ?
C19 Si1 C20 110.5(3) . . ?
C19 Si1 C13 106.2(3) . . ?
C20 Si1 C13 109.8(3) . . ?
C19 Si1 Rh1 104.64(19) . . ?
C20 Si1 Rh1 120.1(3) . . ?
C13 Si1 Rh1 104.7(2) . . ?
C14 S2 C21 101.5(3) . . ?
C14 S2 Rh1 103.00(19) . . ?
C21 S2 Rh1 113.8(2) . . ?
C22 S3 C8 100.3(4) . . ?
C22 S3 Rh1 110.7(2) . . ?
C8 S3 Rh1 108.1(2) . . ?
C4 C1 C2 105.4(6) . . ?
C4 C1 Rh1 101.5(4) . . ?
C2 C1 Rh1 87.4(4) . . ?
C4 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
Rh1 C1 H1 119.0 . . ?
C1 C2 C3 99.9(6) . . ?
C1 C2 Rh1 54.8(3) . . ?
C3 C2 Rh1 91.7(4) . . ?
C1 C2 H01 102(6) . . ?
C3 C2 H01 117(6) . . ?
Rh1 C2 H01 147(6) . . ?
C1 C2 H02 116(5) . . ?
C3 C2 H02 94(5) . . ?
Rh1 C2 H02 63(5) . . ?
H01 C2 H02 126(8) . . ?
C5 C3 C2 100.8(6) . . ?
C5 C3 C7 99.8(7) . . ?
C2 C3 C7 105.4(6) . . ?
C5 C3 H3 116.2 . . ?
C2 C3 H3 116.2 . . ?
C7 C3 H3 116.2 . . ?
C1 C4 C6 97.9(5) . . ?
C1 C4 C5 103.6(7) . . ?
C6 C4 C5 98.8(6) . . ?
C1 C4 H4 117.7 . . ?
C6 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C3 C5 C4 95.1(5) . . ?
C3 C5 H5A 112.7 . . ?
C4 C5 H5A 112.7 . . ?
C3 C5 H5B 112.7 . . ?
C4 C5 H5B 112.7 . . ?
H5A C5 H5B 110.2 . . ?
C7 C6 C4 106.3(6) . . ?
C7 C6 Rh1 74.9(4) . . ?
C4 C6 Rh1 94.4(4) . . ?
C7 C6 H6 123.0 . . ?
C4 C6 H6 123.0 . . ?
Rh1 C6 H6 123.0 . . ?
C6 C7 C3 107.9(6) . . ?
C6 C7 Rh1 70.4(4) . . ?
C3 C7 Rh1 101.1(4) . . ?
C6 C7 H7 121.8 . . ?
C3 C7 H7 121.8 . . ?
Rh1 C7 H7 121.8 . . ?
C13 C8 C9 123.2(6) . . ?
C13 C8 S3 117.7(4) . . ?
C9 C8 S3 119.1(6) . . ?
C10 C9 C8 119.3(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.6(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 117.2(6) . . ?
C8 C13 Si1 120.4(5) . . ?
C12 C13 Si1 122.2(5) . . ?
C19 C14 C15 122.0(5) . . ?
C19 C14 S2 119.7(4) . . ?
C15 C14 S2 118.2(5) . . ?
C16 C15 C14 118.3(6) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 121.3(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 116.7(5) . . ?
C14 C19 Si1 118.1(4) . . ?
C18 C19 Si1 125.0(5) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S3 C22 H22A 109.5 . . ?
S3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C206 C201 C202 115.1(4) . . ?
C206 C201 B1 122.0(4) . . ?
C202 C201 B1 122.5(4) . . ?
C203 C202 C201 122.3(4) . . ?
C203 C202 H202 118.9 . . ?
C201 C202 H202 118.9 . . ?
C202 C203 C204 121.7(5) . . ?
C202 C203 C207 120.2(4) . . ?
C204 C203 C207 118.1(4) . . ?
C203 C204 C205 117.4(5) . . ?
C203 C204 H204 121.3 . . ?
C205 C204 H204 121.3 . . ?
C204 C205 C206 120.9(5) . . ?
C204 C205 C208 119.1(4) . . ?
C206 C205 C208 120.0(4) . . ?
C205 C206 C201 122.5(4) . . ?
C205 C206 H206 118.7 . . ?
C201 C206 H206 118.7 . . ?
F102 C207 F103 107.5(6) . . ?
F3 C207 F2 108.1(6) . . ?
F102 C207 F101 106.2(6) . . ?
F103 C207 F101 104.4(6) . . ?
F3 C207 F1 105.0(6) . . ?
F2 C207 F1 104.1(5) . . ?
F102 C207 C203 113.5(5) . . ?
F3 C207 C203 114.8(5) . . ?
F103 C207 C203 113.3(5) . . ?
F2 C207 C203 113.1(5) . . ?
F101 C207 C203 111.3(5) . . ?
F1 C207 C203 110.9(5) . . ?
F105 C208 F106 110.1(6) . . ?
F5 C208 F6 107.9(6) . . ?
F5 C208 F4 107.1(6) . . ?
F6 C208 F4 101.5(6) . . ?
F105 C208 F104 106.8(6) . . ?
F106 C208 F104 100.3(5) . . ?
F5 C208 C205 116.9(6) . . ?
F105 C208 C205 116.3(5) . . ?
F106 C208 C205 112.0(5) . . ?
F6 C208 C205 112.2(5) . . ?
F4 C208 C205 109.9(5) . . ?
F104 C208 C205 110.1(5) . . ?
C214 C209 C210 115.5(5) . . ?
C214 C209 B1 122.6(4) . . ?
C210 C209 B1 121.4(4) . . ?
C211 C210 C209 122.5(5) . . ?
C211 C210 H210 118.8 . . ?
C209 C210 H210 118.8 . . ?
C210 C211 C212 121.1(5) . . ?
C210 C211 C215 118.7(5) . . ?
C212 C211 C215 120.2(5) . . ?
C213 C212 C211 117.3(5) . . ?
C213 C212 H212 121.3 . . ?
C211 C212 H212 121.3 . . ?
C212 C213 C214 121.7(5) . . ?
C212 C213 C216 119.4(4) . . ?
C214 C213 C216 118.8(5) . . ?
C213 C214 C209 121.8(5) . . ?
C213 C214 H214 119.1 . . ?
C209 C214 H214 119.1 . . ?
F108 C215 F107 106.5(7) . . ?
F108 C215 F109 106.2(7) . . ?
F107 C215 F109 105.1(7) . . ?
F8 C215 F9 105.7(5) . . ?
F8 C215 F7 106.7(5) . . ?
F9 C215 F7 104.0(5) . . ?
F108 C215 C211 114.3(6) . . ?
F8 C215 C211 114.8(5) . . ?
F107 C215 C211 112.3(6) . . ?
F109 C215 C211 111.7(6) . . ?
F9 C215 C211 112.3(4) . . ?
F7 C215 C211 112.5(5) . . ?
F12 C216 F11 107.6(6) . . ?
F112 C216 F110 108.1(6) . . ?
F112 C216 F111 107.5(6) . . ?
F110 C216 F111 106.1(6) . . ?
F12 C216 F10 106.6(6) . . ?
F11 C216 F10 105.8(6) . . ?
F112 C216 C213 112.7(5) . . ?
F12 C216 C213 112.9(6) . . ?
F11 C216 C213 112.6(5) . . ?
F110 C216 C213 111.2(5) . . ?
F111 C216 C213 111.0(5) . . ?
F10 C216 C213 110.9(5) . . ?
C218 C217 C222 115.5(4) . . ?
C218 C217 B1 120.5(4) . . ?
C222 C217 B1 123.9(4) . . ?
C219 C218 C217 122.5(5) . . ?
C219 C218 H218 118.7 . . ?
C217 C218 H218 118.7 . . ?
C220 C219 C218 120.4(5) . . ?
C220 C219 C223 120.7(4) . . ?
C218 C219 C223 118.9(4) . . ?
C219 C220 C221 118.3(5) . . ?
C219 C220 H220 120.9 . . ?
C221 C220 H220 120.9 . . ?
C222 C221 C220 120.6(5) . . ?
C222 C221 C224 120.7(4) . . ?
C220 C221 C224 118.4(4) . . ?
C221 C222 C217 122.6(5) . . ?
C221 C222 H222 118.7 . . ?
C217 C222 H222 118.7 . . ?
F14 C223 F15 107.1(6) . . ?
F115 C223 F114 106.8(6) . . ?
F115 C223 F113 106.3(6) . . ?
F114 C223 F113 106.4(6) . . ?
F14 C223 F13 106.2(6) . . ?
F15 C223 F13 106.2(5) . . ?
F14 C223 C219 112.7(5) . . ?
F115 C223 C219 112.5(6) . . ?
F15 C223 C219 112.6(5) . . ?
F114 C223 C219 112.5(6) . . ?
F113 C223 C219 111.9(5) . . ?
F13 C223 C219 111.5(5) . . ?
F16 C224 F18 106.4(6) . . ?
F116 C224 F118 106.7(6) . . ?
F116 C224 F117 106.3(6) . . ?
F118 C224 F117 106.4(6) . . ?
F16 C224 F17 106.7(5) . . ?
F18 C224 F17 106.1(5) . . ?
F16 C224 C221 113.0(5) . . ?
F116 C224 C221 113.0(5) . . ?
F18 C224 C221 112.7(5) . . ?
F118 C224 C221 111.8(5) . . ?
F117 C224 C221 112.1(5) . . ?
F17 C224 C221 111.4(5) . . ?
C230 C225 C226 115.6(5) . . ?
C230 C225 B1 122.2(4) . . ?
C226 C225 B1 121.8(4) . . ?
C227 C226 C225 122.4(5) . . ?
C227 C226 H226 118.8 . . ?
C225 C226 H226 118.8 . . ?
C228 C227 C226 120.6(5) . . ?
C228 C227 C231 120.3(4) . . ?
C226 C227 C231 119.1(4) . . ?
C229 C228 C227 118.0(5) . . ?
C229 C228 H228 121.0 . . ?
C227 C228 H228 121.0 . . ?
C228 C229 C230 121.4(5) . . ?
C228 C229 C232 119.7(4) . . ?
C230 C229 C232 118.9(4) . . ?
C229 C230 C225 122.1(5) . . ?
C229 C230 H230 119.0 . . ?
C225 C230 H230 119.0 . . ?
F121 C231 F119 107.3(6) . . ?
F21 C231 F19 107.0(6) . . ?
F21 C231 F20 107.0(6) . . ?
F19 C231 F20 104.9(5) . . ?
F121 C231 F120 105.5(6) . . ?
F119 C231 F120 105.7(6) . . ?
F21 C231 C227 113.7(5) . . ?
F121 C231 C227 113.2(6) . . ?
F119 C231 C227 112.7(6) . . ?
F19 C231 C227 111.9(5) . . ?
F20 C231 C227 111.8(5) . . ?
F120 C231 C227 111.8(6) . . ?
F22 C232 F23 107.1(6) . . ?
F123 C232 F122 106.1(6) . . ?
F22 C232 F24 105.1(6) . . ?
F23 C232 F24 104.7(5) . . ?
F123 C232 F124 104.5(6) . . ?
F122 C232 F124 103.3(6) . . ?
F22 C232 C229 113.5(5) . . ?
F123 C232 C229 115.0(5) . . ?
F23 C232 C229 113.0(5) . . ?
F122 C232 C229 113.9(5) . . ?
F24 C232 C229 112.7(5) . . ?
F124 C232 C229 112.8(5) . . ?
C201 B1 C217 112.6(4) . . ?
C201 B1 C209 103.6(4) . . ?
C217 B1 C209 112.5(4) . . ?
C201 B1 C225 113.1(4) . . ?
C217 B1 C225 103.1(4) . . ?
C209 B1 C225 112.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 C3 -16.1(7) . . . . ?
Rh1 C1 C2 C3 85.1(5) . . . . ?
C4 C1 C2 Rh1 -101.2(5) . . . . ?
C1 C2 C3 C5 47.2(7) . . . . ?
Rh1 C2 C3 C5 101.7(6) . . . . ?
C1 C2 C3 C7 -56.3(7) . . . . ?
Rh1 C2 C3 C7 -1.8(6) . . . . ?
C2 C1 C4 C6 81.8(6) . . . . ?
Rh1 C1 C4 C6 -8.7(6) . . . . ?
C2 C1 C4 C5 -19.3(7) . . . . ?
Rh1 C1 C4 C5 -109.8(5) . . . . ?
C2 C3 C5 C4 -58.2(7) . . . . ?
C7 C3 C5 C4 49.7(7) . . . . ?
C1 C4 C5 C3 47.2(7) . . . . ?
C6 C4 C5 C3 -53.1(7) . . . . ?
C1 C4 C6 C7 -67.6(6) . . . . ?
C5 C4 C6 C7 37.6(7) . . . . ?
C1 C4 C6 Rh1 7.9(5) . . . . ?
C5 C4 C6 Rh1 113.1(5) . . . . ?
C4 C6 C7 C3 -5.5(7) . . . . ?
Rh1 C6 C7 C3 -95.7(5) . . . . ?
C4 C6 C7 Rh1 90.2(4) . . . . ?
C5 C3 C7 C6 -29.4(7) . . . . ?
C2 C3 C7 C6 74.7(7) . . . . ?
C5 C3 C7 Rh1 -102.2(5) . . . . ?
C2 C3 C7 Rh1 2.0(6) . . . . ?
C22 S3 C8 C13 102.4(6) . . . . ?
Rh1 S3 C8 C13 -13.5(5) . . . . ?
C22 S3 C8 C9 -80.7(6) . . . . ?
Rh1 S3 C8 C9 163.4(5) . . . . ?
C13 C8 C9 C10 0.3(12) . . . . ?
S3 C8 C9 C10 -176.5(7) . . . . ?
C8 C9 C10 C11 -2.4(14) . . . . ?
C9 C10 C11 C12 3.2(15) . . . . ?
C10 C11 C12 C13 -1.8(14) . . . . ?
C9 C8 C13 C12 1.1(10) . . . . ?
S3 C8 C13 C12 177.9(5) . . . . ?
C9 C8 C13 Si1 -174.5(6) . . . . ?
S3 C8 C13 Si1 2.3(7) . . . . ?
C11 C12 C13 C8 -0.3(11) . . . . ?
C11 C12 C13 Si1 175.2(7) . . . . ?
C19 Si1 C13 C8 120.4(5) . . . . ?
C20 Si1 C13 C8 -120.2(6) . . . . ?
Rh1 Si1 C13 C8 10.0(6) . . . . ?
C19 Si1 C13 C12 -55.0(6) . . . . ?
C20 Si1 C13 C12 64.4(7) . . . . ?
Rh1 Si1 C13 C12 -165.4(6) . . . . ?
C21 S2 C14 C19 101.2(5) . . . . ?
Rh1 S2 C14 C19 -16.9(5) . . . . ?
C21 S2 C14 C15 -81.2(5) . . . . ?
Rh1 S2 C14 C15 160.7(4) . . . . ?
C19 C14 C15 C16 -1.0(9) . . . . ?
S2 C14 C15 C16 -178.5(5) . . . . ?
C14 C15 C16 C17 1.7(10) . . . . ?
C15 C16 C17 C18 -1.3(11) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C15 C14 C19 C18 -0.1(8) . . . . ?
S2 C14 C19 C18 177.4(5) . . . . ?
C15 C14 C19 Si1 175.8(4) . . . . ?
S2 C14 C19 Si1 -6.7(6) . . . . ?
C17 C18 C19 C14 0.5(9) . . . . ?
C17 C18 C19 Si1 -175.0(5) . . . . ?
C20 Si1 C19 C14 159.2(5) . . . . ?
C13 Si1 C19 C14 -81.8(5) . . . . ?
Rh1 Si1 C19 C14 28.6(5) . . . . ?
C20 Si1 C19 C18 -25.3(6) . . . . ?
C13 Si1 C19 C18 93.7(6) . . . . ?
Rh1 Si1 C19 C18 -155.8(5) . . . . ?
C206 C201 C202 C203 -0.8(7) . . . . ?
B1 C201 C202 C203 -174.3(4) . . . . ?
C201 C202 C203 C204 0.7(8) . . . . ?
C201 C202 C203 C207 -177.6(4) . . . . ?
C202 C203 C204 C205 0.4(8) . . . . ?
C207 C203 C204 C205 178.7(4) . . . . ?
C203 C204 C205 C206 -1.2(8) . . . . ?
C203 C204 C205 C208 -179.0(5) . . . . ?
C204 C205 C206 C201 1.1(8) . . . . ?
C208 C205 C206 C201 178.8(5) . . . . ?
C202 C201 C206 C205 0.0(7) . . . . ?
B1 C201 C206 C205 173.5(5) . . . . ?
C202 C203 C207 F102 96.2(11) . . . . ?
C204 C203 C207 F102 -82.1(11) . . . . ?
C202 C203 C207 F3 173.3(10) . . . . ?
C204 C203 C207 F3 -5.0(10) . . . . ?
C202 C203 C207 F103 -26.7(11) . . . . ?
C204 C203 C207 F103 154.9(10) . . . . ?
C202 C203 C207 F2 -62.0(9) . . . . ?
C204 C203 C207 F2 119.7(9) . . . . ?
C202 C203 C207 F101 -144.1(10) . . . . ?
C204 C203 C207 F101 37.6(10) . . . . ?
C202 C203 C207 F1 54.6(9) . . . . ?
C204 C203 C207 F1 -123.8(8) . . . . ?
C204 C205 C208 F5 -172.8(11) . . . . ?
C206 C205 C208 F5 9.4(11) . . . . ?
C204 C205 C208 F105 -0.8(10) . . . . ?
C206 C205 C208 F105 -178.6(8) . . . . ?
C204 C205 C208 F106 127.0(6) . . . . ?
C206 C205 C208 F106 -50.8(7) . . . . ?
C204 C205 C208 F6 -47.4(9) . . . . ?
C206 C205 C208 F6 134.8(8) . . . . ?
C204 C205 C208 F4 64.8(9) . . . . ?
C206 C205 C208 F4 -113.0(9) . . . . ?
C204 C205 C208 F104 -122.3(6) . . . . ?
C206 C205 C208 F104 59.8(7) . . . . ?
C214 C209 C210 C211 -1.5(8) . . . . ?
B1 C209 C210 C211 -174.4(5) . . . . ?
C209 C210 C211 C212 0.7(8) . . . . ?
C209 C210 C211 C215 -177.7(5) . . . . ?
C210 C211 C212 C213 1.3(8) . . . . ?
C215 C211 C212 C213 179.6(5) . . . . ?
C211 C212 C213 C214 -2.4(8) . . . . ?
C211 C212 C213 C216 177.9(5) . . . . ?
C212 C213 C214 C209 1.6(8) . . . . ?
C216 C213 C214 C209 -178.7(4) . . . . ?
C210 C209 C214 C213 0.4(7) . . . . ?
B1 C209 C214 C213 173.2(5) . . . . ?
C210 C211 C215 F108 8.6(16) . . . . ?
C212 C211 C215 F108 -169.8(15) . . . . ?
C210 C211 C215 F8 -170.5(6) . . . . ?
C212 C211 C215 F8 11.0(8) . . . . ?
C210 C211 C215 F107 -112.9(15) . . . . ?
C212 C211 C215 F107 68.7(16) . . . . ?
C210 C211 C215 F109 129.3(15) . . . . ?
C212 C211 C215 F109 -49.1(15) . . . . ?
C210 C211 C215 F9 -49.8(7) . . . . ?
C212 C211 C215 F9 131.8(6) . . . . ?
C210 C211 C215 F7 67.1(7) . . . . ?
C212 C211 C215 F7 -111.3(7) . . . . ?
C212 C213 C216 F112 131.1(12) . . . . ?
C214 C213 C216 F112 -48.6(12) . . . . ?
C212 C213 C216 F12 -19.3(12) . . . . ?
C214 C213 C216 F12 161.0(11) . . . . ?
C212 C213 C216 F11 -141.4(11) . . . . ?
C214 C213 C216 F11 38.9(11) . . . . ?
C212 C213 C216 F110 -107.3(11) . . . . ?
C214 C213 C216 F110 72.9(11) . . . . ?
C212 C213 C216 F111 10.5(12) . . . . ?
C214 C213 C216 F111 -169.2(10) . . . . ?
C212 C213 C216 F10 100.4(11) . . . . ?
C214 C213 C216 F10 -79.4(10) . . . . ?
C222 C217 C218 C219 0.5(7) . . . . ?
B1 C217 C218 C219 176.7(4) . . . . ?
C217 C218 C219 C220 0.6(8) . . . . ?
C217 C218 C219 C223 -178.4(4) . . . . ?
C218 C219 C220 C221 -1.0(7) . . . . ?
C223 C219 C220 C221 178.0(4) . . . . ?
C219 C220 C221 C222 0.4(7) . . . . ?
C219 C220 C221 C224 175.1(4) . . . . ?
C220 C221 C222 C217 0.7(8) . . . . ?
C224 C221 C222 C217 -173.9(4) . . . . ?
C218 C217 C222 C221 -1.1(7) . . . . ?
B1 C217 C222 C221 -177.2(5) . . . . ?
C220 C219 C223 F14 144.3(16) . . . . ?
C218 C219 C223 F14 -36.7(16) . . . . ?
C220 C219 C223 F115 -114.2(16) . . . . ?
C218 C219 C223 F115 64.8(15) . . . . ?
C220 C219 C223 F15 22.9(16) . . . . ?
C218 C219 C223 F15 -158.0(14) . . . . ?
C220 C219 C223 F114 6.5(16) . . . . ?
C218 C219 C223 F114 -174.5(15) . . . . ?
C220 C219 C223 F113 126.2(16) . . . . ?
C218 C219 C223 F113 -54.8(15) . . . . ?
C220 C219 C223 F13 -96.3(16) . . . . ?
C218 C219 C223 F13 82.7(15) . . . . ?
C222 C221 C224 F16 -153.9(13) . . . . ?
C220 C221 C224 F16 31.3(13) . . . . ?
C222 C221 C224 F116 -11.2(15) . . . . ?
C220 C221 C224 F116 174.0(14) . . . . ?
C222 C221 C224 F18 -33.1(13) . . . . ?
C220 C221 C224 F18 152.1(12) . . . . ?
C222 C221 C224 F118 109.1(15) . . . . ?
C220 C221 C224 F118 -65.6(14) . . . . ?
C222 C221 C224 F117 -131.4(14) . . . . ?
C220 C221 C224 F117 53.9(14) . . . . ?
C222 C221 C224 F17 86.0(13) . . . . ?
C220 C221 C224 F17 -88.8(13) . . . . ?
C230 C225 C226 C227 0.4(7) . . . . ?
B1 C225 C226 C227 -171.9(5) . . . . ?
C225 C226 C227 C228 -1.7(8) . . . . ?
C225 C226 C227 C231 -180.0(4) . . . . ?
C226 C227 C228 C229 1.8(8) . . . . ?
C231 C227 C228 C229 -179.9(4) . . . . ?
C227 C228 C229 C230 -0.7(8) . . . . ?
C227 C228 C229 C232 179.5(4) . . . . ?
C228 C229 C230 C225 -0.6(8) . . . . ?
C232 C229 C230 C225 179.2(4) . . . . ?
C226 C225 C230 C229 0.7(7) . . . . ?
B1 C225 C230 C229 173.0(4) . . . . ?
C228 C227 C231 F21 -2.2(11) . . . . ?
C226 C227 C231 F21 176.1(10) . . . . ?
C228 C227 C231 F121 150.1(13) . . . . ?
C226 C227 C231 F121 -31.6(13) . . . . ?
C228 C227 C231 F119 -87.8(14) . . . . ?
C226 C227 C231 F119 90.5(13) . . . . ?
C228 C227 C231 F19 119.2(9) . . . . ?
C226 C227 C231 F19 -62.5(9) . . . . ?
C228 C227 C231 F20 -123.4(9) . . . . ?
C226 C227 C231 F20 54.9(9) . . . . ?
C228 C227 C231 F120 31.1(13) . . . . ?
C226 C227 C231 F120 -150.6(13) . . . . ?
C228 C229 C232 F22 -115.7(10) . . . . ?
C230 C229 C232 F22 64.6(10) . . . . ?
C228 C229 C232 F123 -39.0(11) . . . . ?
C230 C229 C232 F123 141.3(11) . . . . ?
C228 C229 C232 F23 122.1(9) . . . . ?
C230 C229 C232 F23 -57.6(10) . . . . ?
C228 C229 C232 F122 83.8(11) . . . . ?
C230 C229 C232 F122 -95.9(11) . . . . ?
C228 C229 C232 F24 3.7(10) . . . . ?
C230 C229 C232 F24 -176.0(9) . . . . ?
C228 C229 C232 F124 -158.8(10) . . . . ?
C230 C229 C232 F124 21.5(10) . . . . ?
C206 C201 B1 C217 33.5(6) . . . . ?
C202 C201 B1 C217 -153.4(4) . . . . ?
C206 C201 B1 C209 -88.3(5) . . . . ?
C202 C201 B1 C209 84.8(5) . . . . ?
C206 C201 B1 C225 149.9(4) . . . . ?
C202 C201 B1 C225 -37.0(6) . . . . ?
C218 C217 B1 C201 39.4(6) . . . . ?
C222 C217 B1 C201 -144.7(5) . . . . ?
C218 C217 B1 C209 156.1(5) . . . . ?
C222 C217 B1 C209 -28.1(7) . . . . ?
C218 C217 B1 C225 -82.8(5) . . . . ?
C222 C217 B1 C225 93.1(5) . . . . ?
C214 C209 B1 C201 -88.3(5) . . . . ?
C210 C209 B1 C201 84.1(5) . . . . ?
C214 C209 B1 C217 149.8(5) . . . . ?
C210 C209 B1 C217 -37.8(6) . . . . ?
C214 C209 B1 C225 34.1(6) . . . . ?
C210 C209 B1 C225 -153.5(5) . . . . ?
C230 C225 B1 C201 152.4(4) . . . . ?
C226 C225 B1 C201 -35.8(6) . . . . ?
C230 C225 B1 C217 -85.7(5) . . . . ?
C226 C225 B1 C217 86.1(5) . . . . ?
C230 C225 B1 C209 35.6(6) . . . . ?
C226 C225 B1 C209 -152.6(4) . . . . ?

_refine_diff_density_max         6.071
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1565674'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H31 Cl4 Ir S2 Si'
_chemical_formula_weight         745.70

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3166(6)
_cell_length_b                   11.3775(7)
_cell_length_c                   13.4886(8)
_cell_angle_alpha                66.36
_cell_angle_beta                 70.426(2)
_cell_angle_gamma                84.19
_cell_volume                     1365.51(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37002
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prismatic
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    5.490
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46394
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         30.561
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8343
_reflns_number_gt                7901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+4.2305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8343
_refine_ls_number_parameters     307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.227
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.82520(2) 0.17844(2) 0.19347(2) 0.00781(4) Uani 1 1 d . . . . .
C1 C 0.8867(3) -0.0004(3) 0.1836(3) 0.0127(6) Uani 1 1 d . . . . .
H1 H 0.825394 -0.051287 0.172819 0.015 Uiso 1 1 calc R U . . .
C2 C 0.9810(3) 0.0941(3) 0.0865(3) 0.0136(6) Uani 1 1 d . . . . .
H2 H 0.967160 0.109871 0.013873 0.016 Uiso 1 1 calc R U . . .
C3 C 0.8739(3) -0.0126(3) 0.2967(3) 0.0140(6) Uani 1 1 d . . . . .
H3 H 0.793419 -0.064985 0.356432 0.017 Uiso 1 1 calc R U . . .
C4 C 1.1306(3) 0.1103(3) 0.0760(3) 0.0158(6) Uani 1 1 d . . . . .
H4A H 1.133320 0.143081 0.131458 0.019 Uiso 1 1 calc R U . . .
H4B H 1.177880 0.173035 0.000344 0.019 Uiso 1 1 calc R U . . .
C5 C 0.9978(4) -0.0197(3) 0.3368(3) 0.0161(6) Uani 1 1 d . . . . .
H5A H 0.964815 -0.035494 0.417527 0.019 Uiso 1 1 calc R U . . .
H5B H 1.047703 0.062628 0.295878 0.019 Uiso 1 1 calc R U . . .
C6 C 1.2066(4) -0.0167(3) 0.0954(3) 0.0192(7) Uani 1 1 d . . . . .
H6A H 1.222587 -0.037022 0.029072 0.023 Uiso 1 1 calc R U . . .
H6B H 1.295980 -0.002220 0.098439 0.023 Uiso 1 1 calc R U . . .
C7 C 1.0976(4) -0.1253(4) 0.3186(3) 0.0213(7) Uani 1 1 d . . . . .
H7A H 1.181618 -0.111265 0.330235 0.026 Uiso 1 1 calc R U . . .
H7B H 1.056693 -0.207424 0.377297 0.026 Uiso 1 1 calc R U . . .
C8 C 1.1366(4) -0.1351(3) 0.2023(3) 0.0192(7) Uani 1 1 d . . . . .
H8A H 1.053486 -0.156976 0.193954 0.023 Uiso 1 1 calc R U . . .
H8B H 1.197421 -0.206161 0.203590 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6935(4) 0.1257(4) 0.4732(3) 0.0207(7) Uani 1 1 d . . . . .
H9A H 0.785671 0.123820 0.475616 0.031 Uiso 1 1 calc R U . . .
H9B H 0.631819 0.147200 0.534240 0.031 Uiso 1 1 calc R U . . .
H9C H 0.666858 0.042920 0.481662 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7679(4) 0.5036(3) 0.0709(3) 0.0181(6) Uani 1 1 d . . . . .
H10A H 0.826705 0.523847 0.104535 0.027 Uiso 1 1 calc R U . . .
H10B H 0.764947 0.576821 0.003891 0.027 Uiso 1 1 calc R U . . .
H10C H 0.676767 0.481528 0.125109 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5604(3) -0.0330(3) 0.2092(3) 0.0147(6) Uani 1 1 d . . . . .
H11A H 0.560338 -0.090311 0.284321 0.022 Uiso 1 1 calc R U . . .
H11B H 0.468907 -0.029979 0.205136 0.022 Uiso 1 1 calc R U . . .
H11C H 0.621408 -0.063118 0.153642 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5095(3) 0.2306(3) 0.3535(3) 0.0114(5) Uani 1 1 d . . . . .
C13 C 0.4102(4) 0.2721(3) 0.4318(3) 0.0153(6) Uani 1 1 d . . . . .
H13 H 0.435422 0.300497 0.478780 0.018 Uiso 1 1 calc R U . . .
C14 C 0.2736(4) 0.2698(3) 0.4377(3) 0.0174(6) Uani 1 1 d . . . . .
H14 H 0.206050 0.295966 0.489761 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2370(3) 0.2287(3) 0.3664(3) 0.0180(6) Uani 1 1 d . . . . .
H15 H 0.145238 0.228174 0.370415 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3373(3) 0.1880(3) 0.2887(3) 0.0156(6) Uani 1 1 d . . . . .
H16 H 0.311471 0.161059 0.241182 0.019 Uiso 1 1 calc R U . . .
C17 C 0.4768(3) 0.1871(3) 0.2810(3) 0.0112(5) Uani 1 1 d . . . . .
C18 C 0.6195(3) 0.2436(3) 0.0307(3) 0.0111(5) Uani 1 1 d . . . . .
C19 C 0.5306(3) 0.2299(3) -0.0233(3) 0.0151(6) Uani 1 1 d . . . . .
H19 H 0.470693 0.158337 0.012451 0.018 Uiso 1 1 calc R U . . .
C20 C 0.5304(4) 0.3212(4) -0.1292(3) 0.0190(7) Uani 1 1 d . . . . .
H20 H 0.470917 0.310027 -0.163780 0.023 Uiso 1 1 calc R U . . .
C21 C 0.6187(4) 0.4294(4) -0.1838(3) 0.0206(7) Uani 1 1 d . . . . .
H21 H 0.616980 0.490995 -0.253985 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7094(4) 0.4454(3) -0.1333(3) 0.0173(6) Uani 1 1 d . . . . .
H22 H 0.769331 0.517048 -0.169516 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7092(3) 0.3520(3) -0.0271(3) 0.0113(5) Uani 1 1 d . . . . .
C100 C 0.8231(5) 0.5011(4) 0.3668(4) 0.0290(9) Uani 1 1 d . . . . .
H100 H 0.834056 0.441804 0.328422 0.035 Uiso 1 1 calc R U . A 1
Si1 Si 0.62030(9) 0.13270(8) 0.17880(7) 0.00880(15) Uani 1 1 d . . . . .
S1 S 0.68636(8) 0.24485(7) 0.33773(6) 0.01076(13) Uani 1 1 d . . . . .
S2 S 0.83447(8) 0.36955(7) 0.03201(6) 0.01006(13) Uani 1 1 d . . . . .
Cl1 Cl 0.99924(8) 0.30675(7) 0.21482(7) 0.01362(14) Uani 1 1 d . . . . .
Cl2 Cl 0.9852(4) 0.5355(5) 0.3701(5) 0.0563(12) Uani 0.611(9) 1 d D . P B 1
Cl3 Cl 0.7125(7) 0.4328(8) 0.5046(6) 0.0634(18) Uani 0.611(9) 1 d D . P B 1
Cl4 Cl 0.7637(4) 0.6480(3) 0.2884(2) 0.0437(8) Uiso 0.611(9) 1 d D . P B 1
Cl02 Cl 0.9721(8) 0.5645(10) 0.3444(9) 0.101(4) Uani 0.389(9) 1 d D . P B 2
Cl03 Cl 0.7323(11) 0.4129(10) 0.5141(7) 0.0413(18) Uani 0.389(9) 1 d D . P B 2
Cl04 Cl 0.7072(6) 0.6179(5) 0.3142(4) 0.0499(13) Uiso 0.389(9) 1 d D . P 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
Ir1 C1 2.112(3) . ?
Ir1 C3 2.176(3) . ?
Ir1 C2 2.197(3) . ?
Ir1 Si1 2.3160(8) . ?
Ir1 S1 2.3455(7) . ?
Ir1 S2 2.3631(7) . ?
Ir1 Cl1 2.5792(7) . ?
C1 C2 1.430(4) . ?
C1 C3 1.436(5) . ?
C1 H1 0.9800 . ?
C2 C4 1.525(5) . ?
C2 H2 0.9800 . ?
C3 C5 1.529(5) . ?
C3 H3 0.9800 . ?
C4 C6 1.542(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.543(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.535(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.530(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 S1 1.807(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 S2 1.807(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 Si1 1.884(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.398(4) . ?
C12 C13 1.402(4) . ?
C12 S1 1.781(3) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(4) . ?
C16 H16 0.9300 . ?
C17 Si1 1.899(3) . ?
C18 C19 1.401(4) . ?
C18 C23 1.401(4) . ?
C18 Si1 1.889(3) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(4) . ?
C22 H22 0.9300 . ?
C23 S2 1.793(3) . ?
C100 Cl03 1.782(10) . ?
C100 Cl02 1.647(9) . ?
C100 Cl04 1.786(6) . ?
C100 Cl4 1.759(5) . ?
C100 Cl2 1.774(6) . ?
C100 Cl3 1.721(8) . ?
C100 H100 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C3 39.11(12) . . ?
C1 Ir1 C2 38.70(12) . . ?
C3 Ir1 C2 69.05(12) . . ?
C1 Ir1 Si1 85.47(9) . . ?
C3 Ir1 Si1 100.35(9) . . ?
C2 Ir1 Si1 103.63(9) . . ?
C1 Ir1 S1 135.16(9) . . ?
C3 Ir1 S1 100.30(9) . . ?
C2 Ir1 S1 166.79(9) . . ?
Si1 Ir1 S1 85.63(3) . . ?
C1 Ir1 S2 123.58(9) . . ?
C3 Ir1 S2 159.94(9) . . ?
C2 Ir1 S2 90.94(9) . . ?
Si1 Ir1 S2 85.34(3) . . ?
S1 Ir1 S2 99.30(3) . . ?
C1 Ir1 Cl1 117.04(9) . . ?
C3 Ir1 Cl1 97.58(9) . . ?
C2 Ir1 Cl1 95.43(9) . . ?
Si1 Ir1 Cl1 157.48(3) . . ?
S1 Ir1 Cl1 77.82(3) . . ?
S2 Ir1 Cl1 82.43(3) . . ?
C2 C1 C3 119.7(3) . . ?
C2 C1 Ir1 73.89(18) . . ?
C3 C1 Ir1 72.87(18) . . ?
C2 C1 H1 120.0 . . ?
C3 C1 H1 120.0 . . ?
Ir1 C1 H1 120.0 . . ?
C1 C2 C4 123.1(3) . . ?
C1 C2 Ir1 67.41(17) . . ?
C4 C2 Ir1 116.9(2) . . ?
C1 C2 H2 113.8 . . ?
C4 C2 H2 113.8 . . ?
Ir1 C2 H2 113.8 . . ?
C1 C3 C5 123.1(3) . . ?
C1 C3 Ir1 68.03(18) . . ?
C5 C3 Ir1 116.0(2) . . ?
C1 C3 H3 113.9 . . ?
C5 C3 H3 113.9 . . ?
Ir1 C3 H3 113.9 . . ?
C2 C4 C6 112.4(3) . . ?
C2 C4 H4A 109.1 . . ?
C6 C4 H4A 109.1 . . ?
C2 C4 H4B 109.1 . . ?
C6 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C3 C5 C7 113.6(3) . . ?
C3 C5 H5A 108.8 . . ?
C7 C5 H5A 108.8 . . ?
C3 C5 H5B 108.8 . . ?
C7 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C8 C6 C4 117.6(3) . . ?
C8 C6 H6A 107.9 . . ?
C4 C6 H6A 107.9 . . ?
C8 C6 H6B 107.9 . . ?
C4 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C8 C7 C5 116.8(3) . . ?
C8 C7 H7A 108.1 . . ?
C5 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
C5 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 C6 117.7(3) . . ?
C7 C8 H8A 107.9 . . ?
C6 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
C6 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 122.9(3) . . ?
C17 C12 S1 118.3(2) . . ?
C13 C12 S1 118.7(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 116.7(3) . . ?
C12 C17 Si1 119.0(2) . . ?
C16 C17 Si1 124.2(2) . . ?
C19 C18 C23 117.3(3) . . ?
C19 C18 Si1 125.1(2) . . ?
C23 C18 Si1 117.5(2) . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C18 122.2(3) . . ?
C22 C23 S2 118.1(2) . . ?
C18 C23 S2 119.7(2) . . ?
Cl03 C100 Cl02 113.6(5) . . ?
Cl03 C100 Cl04 105.6(4) . . ?
Cl02 C100 Cl04 113.1(4) . . ?
Cl4 C100 Cl2 106.7(3) . . ?
Cl4 C100 Cl3 111.5(4) . . ?
Cl2 C100 Cl3 109.2(4) . . ?
Cl4 C100 H100 109.8 . . ?
Cl2 C100 H100 109.8 . . ?
Cl3 C100 H100 109.8 . . ?
C11 Si1 C18 108.67(15) . . ?
C11 Si1 C17 104.12(14) . . ?
C18 Si1 C17 105.56(14) . . ?
C11 Si1 Ir1 124.27(11) . . ?
C18 Si1 Ir1 106.17(10) . . ?
C17 Si1 Ir1 106.69(10) . . ?
C12 S1 C9 101.17(16) . . ?
C12 S1 Ir1 110.08(11) . . ?
C9 S1 Ir1 107.80(12) . . ?
C23 S2 C10 100.59(16) . . ?
C23 S2 Ir1 107.70(10) . . ?
C10 S2 Ir1 112.22(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C4 49.5(4) . . . . ?
Ir1 C1 C2 C4 108.3(3) . . . . ?
C3 C1 C2 Ir1 -58.8(3) . . . . ?
C2 C1 C3 C5 -48.2(4) . . . . ?
Ir1 C1 C3 C5 -107.5(3) . . . . ?
C2 C1 C3 Ir1 59.3(3) . . . . ?
C1 C2 C4 C6 52.6(4) . . . . ?
Ir1 C2 C4 C6 132.0(3) . . . . ?
C1 C3 C5 C7 -53.5(4) . . . . ?
Ir1 C3 C5 C7 -133.1(3) . . . . ?
C2 C4 C6 C8 -49.7(4) . . . . ?
C3 C5 C7 C8 45.6(4) . . . . ?
C5 C7 C8 C6 59.2(4) . . . . ?
C4 C6 C8 C7 -56.4(4) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
S1 C12 C13 C14 175.2(2) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C13 C12 C17 C16 0.8(5) . . . . ?
S1 C12 C17 C16 -174.4(2) . . . . ?
C13 C12 C17 Si1 -179.8(2) . . . . ?
S1 C12 C17 Si1 5.0(3) . . . . ?
C15 C16 C17 C12 -0.9(5) . . . . ?
C15 C16 C17 Si1 179.6(3) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
Si1 C18 C19 C20 175.3(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 1.1(6) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
C21 C22 C23 S2 176.1(3) . . . . ?
C19 C18 C23 C22 1.4(5) . . . . ?
Si1 C18 C23 C22 -175.0(3) . . . . ?
C19 C18 C23 S2 -175.4(2) . . . . ?
Si1 C18 C23 S2 8.2(4) . . . . ?
C19 C18 Si1 C11 29.5(3) . . . . ?
C23 C18 Si1 C11 -154.4(2) . . . . ?
C19 C18 Si1 C17 -81.7(3) . . . . ?
C23 C18 Si1 C17 94.4(3) . . . . ?
C19 C18 Si1 Ir1 165.3(3) . . . . ?
C23 C18 Si1 Ir1 -18.6(3) . . . . ?
C12 C17 Si1 C11 126.7(3) . . . . ?
C16 C17 Si1 C11 -53.8(3) . . . . ?
C12 C17 Si1 C18 -118.9(3) . . . . ?
C16 C17 Si1 C18 60.5(3) . . . . ?
C12 C17 Si1 Ir1 -6.2(3) . . . . ?
C16 C17 Si1 Ir1 173.2(3) . . . . ?
C17 C12 S1 C9 -115.2(3) . . . . ?
C13 C12 S1 C9 69.4(3) . . . . ?
C17 C12 S1 Ir1 -1.3(3) . . . . ?
C13 C12 S1 Ir1 -176.7(2) . . . . ?
C22 C23 S2 C10 71.7(3) . . . . ?
C18 C23 S2 C10 -111.4(3) . . . . ?
C22 C23 S2 Ir1 -170.7(2) . . . . ?
C18 C23 S2 Ir1 6.2(3) . . . . ?

_refine_diff_density_max         3.625
_refine_diff_density_min         -2.909
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1565675'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H41 B F23.71 Ir S2 Si'
_chemical_formula_weight         1447.59

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2683(5)
_cell_length_b                   12.4775(5)
_cell_length_c                   19.1517(9)
_cell_angle_alpha                73.970(2)
_cell_angle_beta                 89.285(2)
_cell_angle_gamma                81.529(2)
_cell_volume                     2785.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46519
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.74

_exptl_crystal_description       prismatic
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             1425
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.610
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76849
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         28.786
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14426
_reflns_number_gt                12675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1460P)²+43.5503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14426
_refine_ls_number_parameters     1076
_refine_ls_number_restraints     1683
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2320
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.089
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.66548(3) 0.55213(2) 0.25044(2) 0.02800(12) Uani 1 1 d . . . . .
S1 S 0.6143(3) 0.7430(3) 0.16228(19) 0.0257(7) Uani 0.535(4) 1 d . . P A 1
S2 S 0.6949(4) 0.6465(3) 0.34081(19) 0.0307(8) Uani 0.535(4) 1 d . . P A 1
Si1 Si 0.8381(3) 0.5720(3) 0.21667(19) 0.0184(7) Uani 0.535(4) 1 d . . P A 1
C10 C 0.9364(13) 0.4431(15) 0.2131(9) 0.034(3) Uani 0.535(4) 1 d . U P A 1
H10A H 0.905859 0.406444 0.181573 0.050 Uiso 0.535(4) 1 calc R U P A 1
H10B H 1.005418 0.464844 0.194727 0.050 Uiso 0.535(4) 1 calc R U P A 1
H10C H 0.948069 0.392230 0.261008 0.050 Uiso 0.535(4) 1 calc R U P A 1
C12 C 0.7305(16) 0.7540(14) 0.1050(9) 0.023(2) Uani 0.535(4) 1 d . U P A 1
C13 C 0.7175(13) 0.8369(13) 0.0377(8) 0.028(2) Uani 0.535(4) 1 d . U P A 1
H13 H 0.650722 0.884323 0.024501 0.033 Uiso 0.535(4) 1 calc R U P A 1
C14 C 0.8045(15) 0.8470(16) -0.0086(9) 0.028(2) Uani 0.535(4) 1 d . U P A 1
H14 H 0.798181 0.904998 -0.051636 0.034 Uiso 0.535(4) 1 calc R U P A 1
C15 C 0.9006(14) 0.7719(14) 0.0084(8) 0.031(2) Uani 0.535(4) 1 d . U P A 1
H15 H 0.957443 0.777223 -0.024369 0.037 Uiso 0.535(4) 1 calc R U P A 1
C16 C 0.9140(13) 0.6872(13) 0.0749(8) 0.029(2) Uani 0.535(4) 1 d . U P A 1
H16 H 0.979448 0.637154 0.086299 0.034 Uiso 0.535(4) 1 calc R U P A 1
C17 C 0.8274(13) 0.6789(14) 0.1241(9) 0.024(2) Uani 0.535(4) 1 d . U P A 1
C18 C 0.8989(13) 0.6426(13) 0.2783(8) 0.029(2) Uani 0.535(4) 1 d . U P A 1
C19 C 1.0084(16) 0.6693(17) 0.2719(11) 0.042(3) Uani 0.535(4) 1 d . U P A 1
H19 H 1.053476 0.647100 0.237468 0.050 Uiso 0.535(4) 1 calc R U P A 1
C21 C 0.9787(18) 0.7655(18) 0.3655(11) 0.041(3) Uani 0.535(4) 1 d . U P A 1
H21 H 1.002305 0.810324 0.392098 0.050 Uiso 0.535(4) 1 calc R U P A 1
C20 C 1.0497(17) 0.7268(18) 0.3151(11) 0.045(3) Uani 0.535(4) 1 d . U P A 1
H20 H 1.122480 0.740045 0.311471 0.054 Uiso 0.535(4) 1 calc R U P A 1
C22 C 0.8768(18) 0.7361(17) 0.3739(10) 0.036(2) Uani 0.535(4) 1 d . U P A 1
H22 H 0.832523 0.753538 0.410165 0.043 Uiso 0.535(4) 1 calc R U P A 1
C23 C 0.5346(15) 0.8403(14) 0.2061(10) 0.038(3) Uani 0.535(4) 1 d . U P A 1
H23A H 0.476970 0.804805 0.233176 0.056 Uiso 0.535(4) 1 calc R U P A 1
H23B H 0.582084 0.860338 0.238373 0.056 Uiso 0.535(4) 1 calc R U P A 1
H23C H 0.502727 0.907073 0.169727 0.056 Uiso 0.535(4) 1 calc R U P A 1
C24 C 0.8386(18) 0.680(3) 0.3286(19) 0.025(3) Uani 0.535(4) 1 d . U P A 1
C30 C 0.706(2) 0.550(2) 0.4278(13) 0.045(5) Uani 0.535(4) 1 d . U P A 1
H30A H 0.636061 0.525364 0.440556 0.068 Uiso 0.535(4) 1 calc R U P A 1
H30B H 0.759980 0.485515 0.427490 0.068 Uiso 0.535(4) 1 calc R U P A 1
H30C H 0.728621 0.585015 0.462657 0.068 Uiso 0.535(4) 1 calc R U P A 1
C2 C 0.6509(14) 0.4126(14) 0.2101(10) 0.034(2) Uani 0.535(4) 1 d . U P A 1
H2 H 0.721005 0.379519 0.194199 0.041 Uiso 0.535(4) 1 calc R U P A 1
C7 C 0.5074(15) 0.4808(16) 0.3156(11) 0.039(2) Uani 0.535(4) 1 d . U P A 1
H7 H 0.506593 0.479741 0.366930 0.047 Uiso 0.535(4) 1 calc R U P A 1
C3 C 0.5898(16) 0.3258(16) 0.2600(11) 0.042(2) Uani 0.535(4) 1 d . U P A 1
H3A H 0.642278 0.272576 0.294837 0.050 Uiso 0.535(4) 1 calc R U P A 1
H3B H 0.558307 0.284333 0.231313 0.050 Uiso 0.535(4) 1 calc R U P A 1
C8 C 0.4728(15) 0.5383(17) 0.1474(11) 0.042(3) Uani 0.535(4) 1 d . U P A 1
H8A H 0.443880 0.467605 0.155940 0.051 Uiso 0.535(4) 1 calc R U P A 1
H8B H 0.455013 0.580328 0.097148 0.051 Uiso 0.535(4) 1 calc R U P A 1
C6 C 0.4653(16) 0.5886(19) 0.2658(12) 0.047(3) Uani 0.535(4) 1 d . U P A 1
H6 H 0.443541 0.647610 0.290208 0.057 Uiso 0.535(4) 1 calc R U P A 1
C5 C 0.4093(17) 0.6090(19) 0.1990(12) 0.048(3) Uani 0.535(4) 1 d . U P A 1
H5A H 0.401484 0.688865 0.174074 0.057 Uiso 0.535(4) 1 calc R U P A 1
H5B H 0.335938 0.588799 0.207687 0.057 Uiso 0.535(4) 1 calc R U P A 1
C4 C 0.495(2) 0.377(2) 0.3026(14) 0.041(3) Uani 0.535(4) 1 d . U P A 1
H4A H 0.426466 0.386692 0.275661 0.049 Uiso 0.535(4) 1 calc R U P A 1
H4B H 0.489541 0.322021 0.349071 0.049 Uiso 0.535(4) 1 calc R U P A 1
C1 C 0.599(2) 0.511(2) 0.1571(18) 0.033(3) Uani 0.535(4) 1 d . U P A 1
H1 H 0.639182 0.533674 0.112182 0.040 Uiso 0.535(4) 1 calc R U P A 1
Si01 Si 0.6666(3) 0.7413(3) 0.2117(2) 0.0175(8) Uani 0.465(4) 1 d . . P A 2
S101 S 0.8188(3) 0.5491(3) 0.1574(2) 0.0226(8) Uani 0.465(4) 1 d . . P A 2
S102 S 0.8047(4) 0.5442(3) 0.3362(2) 0.0309(10) Uani 0.465(4) 1 d . . P A 2
C110 C 0.9534(13) 0.5428(17) 0.1964(11) 0.031(3) Uani 0.465(4) 1 d . U P A 2
H11A H 0.975607 0.469235 0.229072 0.047 Uiso 0.465(4) 1 calc R U P A 2
H11B H 1.005472 0.557100 0.158324 0.047 Uiso 0.465(4) 1 calc R U P A 2
H11C H 0.950676 0.598592 0.222476 0.047 Uiso 0.465(4) 1 calc R U P A 2
C112 C 0.7304(19) 0.7760(17) 0.1190(11) 0.024(3) Uani 0.465(4) 1 d . U P A 2
C113 C 0.7163(14) 0.8838(15) 0.0710(9) 0.027(2) Uani 0.465(4) 1 d . U P A 2
H113 H 0.672865 0.942827 0.083603 0.032 Uiso 0.465(4) 1 calc R U P A 2
C114 C 0.7670(15) 0.9036(16) 0.0040(9) 0.028(2) Uani 0.465(4) 1 d . U P A 2
H114 H 0.752603 0.974418 -0.029347 0.033 Uiso 0.465(4) 1 calc R U P A 2
C115 C 0.8382(17) 0.8189(17) -0.0133(10) 0.026(2) Uani 0.465(4) 1 d . U P A 2
H115 H 0.877094 0.834294 -0.055998 0.031 Uiso 0.465(4) 1 calc R U P A 2
C116 C 0.8514(14) 0.7122(15) 0.0328(9) 0.027(2) Uani 0.465(4) 1 d . U P A 2
H116 H 0.894886 0.653443 0.019855 0.032 Uiso 0.465(4) 1 calc R U P A 2
C117 C 0.7985(15) 0.6917(15) 0.1002(10) 0.023(2) Uani 0.465(4) 1 d . U P A 2
C123 C 0.6274(18) 0.8589(15) 0.2015(10) 0.034(4) Uani 0.465(4) 1 d . U P A 2
H12A H 0.565657 0.882031 0.167611 0.051 Uiso 0.465(4) 1 calc R U P A 2
H12B H 0.604893 0.871304 0.247164 0.051 Uiso 0.465(4) 1 calc R U P A 2
H12C H 0.685246 0.901987 0.182811 0.051 Uiso 0.465(4) 1 calc R U P A 2
C119 C 0.7660(13) 0.7742(13) 0.2740(8) 0.023(2) Uani 0.465(4) 1 d . U P A 2
C125 C 0.9111(18) 0.7011(19) 0.3713(11) 0.032(3) Uani 0.465(4) 1 d . U P A 2
H125 H 0.955987 0.640462 0.402214 0.039 Uiso 0.465(4) 1 calc R U P A 2
C122 C 0.9285(17) 0.8089(18) 0.3647(10) 0.033(3) Uani 0.465(4) 1 d . U P A 2
H122 H 0.981537 0.821295 0.394632 0.039 Uiso 0.465(4) 1 calc R U P A 2
C120 C 0.7873(16) 0.8833(15) 0.2685(10) 0.030(3) Uani 0.465(4) 1 d . U P A 2
H120 H 0.747462 0.944189 0.234594 0.036 Uiso 0.465(4) 1 calc R U P A 2
C121 C 0.8678(17) 0.9025(17) 0.3135(11) 0.034(3) Uani 0.465(4) 1 d . U P A 2
H121 H 0.881096 0.975323 0.309637 0.041 Uiso 0.465(4) 1 calc R U P A 2
C118 C 0.819(2) 0.682(4) 0.328(2) 0.029(3) Uani 0.465(4) 1 d . U P A 2
C130 C 0.742(3) 0.514(3) 0.4225(14) 0.044(6) Uani 0.465(4) 1 d . U P A 2
H13A H 0.726944 0.437476 0.435814 0.066 Uiso 0.465(4) 1 calc R U P A 2
H13B H 0.790082 0.523767 0.458397 0.066 Uiso 0.465(4) 1 calc R U P A 2
H13C H 0.673496 0.564263 0.419678 0.066 Uiso 0.465(4) 1 calc R U P A 2
C01 C 0.581(2) 0.529(3) 0.155(2) 0.033(3) Uani 0.465(4) 1 d . U P A 2
H01 H 0.585312 0.590451 0.110395 0.040 Uiso 0.465(4) 1 calc R U P A 2
C02 C 0.5041(16) 0.5570(18) 0.2014(11) 0.036(2) Uani 0.465(4) 1 d . U P A 2
H02 H 0.463172 0.633320 0.183177 0.043 Uiso 0.465(4) 1 calc R U P A 2
C03 C 0.7123(18) 0.3478(17) 0.2629(12) 0.037(3) Uani 0.465(4) 1 d . U P A 2
H03 H 0.783769 0.312933 0.287130 0.044 Uiso 0.465(4) 1 calc R U P A 2
C04 C 0.6283(17) 0.3684(17) 0.3098(12) 0.036(2) Uani 0.465(4) 1 d . U P A 2
H04 H 0.649678 0.341781 0.361540 0.043 Uiso 0.465(4) 1 calc R U P A 2
C05 C 0.515(2) 0.358(2) 0.2933(17) 0.041(3) Uani 0.465(4) 1 d . U P A 2
H05A H 0.480735 0.324169 0.338232 0.049 Uiso 0.465(4) 1 calc R U P A 2
H05B H 0.516507 0.307962 0.262528 0.049 Uiso 0.465(4) 1 calc R U P A 2
C06 C 0.4417(17) 0.4777(19) 0.2531(13) 0.040(2) Uani 0.465(4) 1 d . U P A 2
H06A H 0.380482 0.463766 0.226962 0.048 Uiso 0.465(4) 1 calc R U P A 2
H06B H 0.411274 0.513102 0.289691 0.048 Uiso 0.465(4) 1 calc R U P A 2
C07 C 0.6052(16) 0.4093(16) 0.1409(11) 0.034(3) Uani 0.465(4) 1 d . U P A 2
H07A H 0.537589 0.376530 0.146865 0.041 Uiso 0.465(4) 1 calc R U P A 2
H07B H 0.626798 0.418521 0.090914 0.041 Uiso 0.465(4) 1 calc R U P A 2
C08 C 0.6955(18) 0.3266(18) 0.1912(12) 0.039(3) Uani 0.465(4) 1 d . U P A 2
H08A H 0.677498 0.250980 0.199836 0.047 Uiso 0.465(4) 1 calc R U P A 2
H08B H 0.764601 0.328872 0.166108 0.047 Uiso 0.465(4) 1 calc R U P A 2
C201 C 0.3217(6) 1.0129(6) 0.3137(4) 0.0222(12) Uani 1 1 d . U . . .
C202 C 0.3059(6) 0.9022(6) 0.3506(4) 0.0222(12) Uani 1 1 d . U . . .
H202 H 0.240595 0.877861 0.341904 0.027 Uiso 1 1 calc R U . . .
C203 C 0.3832(6) 0.8283(7) 0.3991(4) 0.0281(14) Uani 1 1 d D U . . .
C204 C 0.4828(7) 0.8628(8) 0.4145(5) 0.0342(16) Uani 1 1 d . U . . .
H204 H 0.535582 0.813372 0.446888 0.041 Uiso 1 1 calc R U . . .
C205 C 0.4996(8) 0.9712(9) 0.3804(6) 0.0427(19) Uani 1 1 d . U . . .
C206 C 0.4210(8) 1.0452(8) 0.3318(5) 0.0379(18) Uani 1 1 d . U . . .
H206 H 0.434208 1.118399 0.310403 0.045 Uiso 1 1 calc R U . . .
C207 C 0.3659(5) 0.7136(8) 0.4361(4) 0.046(2) Uani 1 1 d D U . . .
C208 C 0.6032(10) 1.0130(13) 0.3962(8) 0.062(3) Uani 1 1 d . U . . .
C209 C 0.1575(7) 1.1683(7) 0.3144(4) 0.0255(13) Uani 1 1 d . U . . .
C210 C 0.1915(8) 1.2611(8) 0.3298(5) 0.0354(16) Uani 1 1 d . U . . .
H210 H 0.253813 1.288145 0.307812 0.042 Uiso 1 1 calc R U . . .
C211 C 0.1339(9) 1.3154(9) 0.3778(5) 0.0419(18) Uani 1 1 d . U . . .
C212 C 0.0429(8) 1.2740(9) 0.4141(5) 0.0372(17) Uani 1 1 d . U . . .
H212 H 0.006182 1.307777 0.447157 0.045 Uiso 1 1 calc R U . . .
C213 C 0.0092(7) 1.1816(8) 0.3995(4) 0.0327(15) Uani 1 1 d . U . . .
C214 C 0.0641(6) 1.1292(7) 0.3513(4) 0.0261(14) Uani 1 1 d . U . . .
H214 H 0.039004 1.066833 0.343027 0.031 Uiso 1 1 calc R U . . .
C215 C 0.1775(13) 1.4120(12) 0.3927(7) 0.058(3) Uani 1 1 d . U . . .
C216 C -0.0929(7) 1.1397(10) 0.4356(5) 0.0400(19) Uani 1 1 d . U . . .
C217 C 0.2811(5) 1.1906(6) 0.1936(4) 0.0180(11) Uani 1 1 d . U . . .
C218 C 0.3767(7) 1.1582(8) 0.1606(5) 0.0358(18) Uani 1 1 d . U . . .
H218 H 0.416091 1.086771 0.181023 0.043 Uiso 1 1 calc R U . . .
C219 C 0.4171(7) 1.2272(8) 0.0984(5) 0.0383(19) Uani 1 1 d . U . . .
C220 C 0.3633(6) 1.3347(6) 0.0673(4) 0.0211(12) Uani 1 1 d . U . . .
H220 H 0.390862 1.382557 0.026971 0.025 Uiso 1 1 calc R U . . .
C221 C 0.2681(9) 1.3681(8) 0.0980(6) 0.0426(19) Uani 1 1 d . U . . .
C222 C 0.2281(8) 1.2990(7) 0.1594(5) 0.0362(18) Uani 1 1 d . U . . .
H222 H 0.163287 1.326029 0.178624 0.043 Uiso 1 1 calc R U . . .
C223 C 0.5234(11) 1.1904(13) 0.0673(9) 0.076(4) Uani 1 1 d . U . . .
C224 C 0.1953(14) 1.4830(13) 0.0573(9) 0.075(3) Uani 1 1 d . U . . .
C225 C 0.1490(6) 1.0434(6) 0.2184(4) 0.0215(12) Uani 1 1 d . U . . .
C226 C 0.1918(10) 0.9509(7) 0.1945(5) 0.0384(18) Uani 1 1 d . U . . .
H226 H 0.262602 0.916116 0.211299 0.046 Uiso 1 1 calc R U . . .
C227 C 0.1414(10) 0.9058(9) 0.1492(5) 0.051(2) Uani 1 1 d D U . . .
C228 C 0.0237(11) 0.9532(12) 0.1305(6) 0.056(2) Uani 1 1 d . U . . .
H228 H -0.018121 0.923843 0.102054 0.068 Uiso 1 1 calc R U . . .
C229 C -0.0162(9) 1.0312(10) 0.1534(5) 0.057(2) Uani 1 1 d D U . . .
C230 C 0.0415(7) 1.0905(10) 0.1952(5) 0.0399(18) Uani 1 1 d . U . . .
H230 H 0.007518 1.155966 0.205364 0.048 Uiso 1 1 calc R U . . .
C231 C 0.2182(6) 0.8044(6) 0.1159(4) 0.0342(17) Uani 1 1 d D U . . .
C232 C -0.1303(12) 1.0673(7) 0.1399(4) 0.067(3) Uani 1 1 d D U . . .
B1 B 0.2278(6) 1.1038(7) 0.2603(4) 0.0189(13) Uani 1 1 d . . . . .
F4 F 0.6680(7) 0.9359(9) 0.4468(6) 0.097(4) Uani 1 1 d . U . . .
F5 F 0.6593(8) 1.0464(12) 0.3386(6) 0.110(4) Uani 1 1 d . U . . .
F6 F 0.5757(10) 1.1064(11) 0.4227(7) 0.109(4) Uani 1 1 d . U . . .
F7 F 0.1901(14) 1.4936(10) 0.3314(7) 0.124(4) Uani 1 1 d . U . . .
F8 F 0.2745(9) 1.3910(10) 0.4190(8) 0.107(4) Uani 1 1 d . U . . .
F9 F 0.1156(7) 1.4604(6) 0.4361(4) 0.0551(17) Uani 1 1 d . U . . .
F10 F -0.1093(8) 1.0440(9) 0.4291(6) 0.085(3) Uani 1 1 d . U . . .
F11 F -0.0932(7) 1.1330(11) 0.5051(4) 0.094(4) Uani 1 1 d . U . . .
F12 F -0.1806(7) 1.2114(12) 0.4072(9) 0.133(5) Uani 1 1 d . U . . .
F13 F 0.5973(6) 1.1408(10) 0.1084(9) 0.118(4) Uani 1 1 d . U . . .
F15 F 0.5196(10) 1.2179(12) -0.0042(7) 0.117(4) Uani 1 1 d . U . . .
F16 F 0.2059(11) 1.5164(9) -0.0073(8) 0.118(4) Uani 1 1 d . U . . .
F17 F 0.0809(11) 1.4683(10) 0.0508(7) 0.110(4) Uani 1 1 d . U . . .
F18 F 0.1864(8) 1.5452(8) 0.1045(9) 0.116(4) Uani 1 1 d . U . . .
F14 F 0.5039(11) 1.0719(13) 0.0500(7) 0.121(4) Uani 1 1 d . U . . .
F1 F 0.4167(12) 0.6682(10) 0.4997(6) 0.078(5) Uani 0.579(17) 1 d D U P B 1
F2 F 0.4103(13) 0.6429(9) 0.3954(9) 0.086(5) Uani 0.579(17) 1 d D U P B 1
F3 F 0.2624(7) 0.6960(8) 0.4414(7) 0.048(3) Uani 0.579(17) 1 d D U P B 1
F101 F 0.2749(11) 0.6823(11) 0.4156(9) 0.056(5) Uani 0.421(17) 1 d D U P B 2
F102 F 0.3462(16) 0.7039(11) 0.5091(5) 0.058(4) Uani 0.421(17) 1 d D U P B 2
F103 F 0.4468(11) 0.6313(8) 0.4389(11) 0.076(5) Uani 0.421(17) 1 d D U P B 2
F19 F 0.1508(10) 0.7758(8) 0.0756(6) 0.090(4) Uani 0.868(12) 1 d D U P C 1
F20 F 0.2498(11) 0.7206(8) 0.1756(6) 0.103(4) Uani 0.868(12) 1 d D U P C 1
F21 F 0.3005(9) 0.8471(10) 0.0838(7) 0.100(4) Uani 0.868(12) 1 d D U P C 1
F119 F 0.3197(11) 0.802(4) 0.135(3) 0.108(9) Uani 0.132(12) 1 d D U P C 2
F120 F 0.200(4) 0.838(3) 0.0459(7) 0.105(9) Uani 0.132(12) 1 d D U P C 2
F121 F 0.179(4) 0.7113(14) 0.147(3) 0.106(9) Uani 0.132(12) 1 d D U P C 2
F22 F -0.1515(6) 1.1789(6) 0.1032(5) 0.038(2) Uani 0.575(12) 1 d D U P C 1
F23 F -0.1977(7) 1.0549(10) 0.1956(6) 0.055(3) Uani 0.575(12) 1 d D U P C 1
F24 F -0.1776(8) 1.0189(9) 0.0935(6) 0.059(3) Uani 0.575(12) 1 d D U P C 1
F122 F -0.1956(12) 0.9840(14) 0.1652(11) 0.072(8) Uani 0.132(12) 1 d D U P C 2
F123 F -0.1765(9) 1.1198(11) 0.0736(5) 0.045(3) Uani 0.425(12) 1 d D U P C 2
F124 F -0.1780(10) 1.1439(14) 0.1775(8) 0.078(5) Uani 0.425(12) 1 d D U P C 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
Ir1 C2 2.121(16) . ?
Ir1 C02 2.187(19) . ?
Ir1 C1 2.19(3) . ?
Ir1 C01 2.23(4) . ?
Ir1 Si1 2.236(3) . ?
Ir1 Si01 2.272(4) . ?
Ir1 S102 2.357(4) . ?
Ir1 C04 2.37(2) . ?
Ir1 S2 2.404(4) . ?
Ir1 C7 2.438(17) . ?
Ir1 C6 2.46(2) . ?
Ir1 C03 2.47(2) . ?
S1 C12 1.786(19) . ?
S1 C23 1.824(17) . ?
S2 C30 1.76(2) . ?
S2 C24 1.87(2) . ?
Si1 C18 1.874(15) . ?
Si1 C10 1.879(16) . ?
Si1 C17 1.895(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C17 1.38(2) . ?
C12 C13 1.41(2) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.41(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(2) . ?
C16 H16 0.9300 . ?
C18 C24 1.35(4) . ?
C18 C19 1.43(2) . ?
C19 C20 1.38(3) . ?
C19 H19 0.9300 . ?
C21 C22 1.35(3) . ?
C21 C20 1.43(3) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C22 C24 1.38(4) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C2 C1 1.43(3) . ?
C2 C3 1.52(2) . ?
C2 H2 0.9800 . ?
C7 C4 1.42(3) . ?
C7 C6 1.44(3) . ?
C7 H7 0.9800 . ?
C3 C4 1.57(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C8 C1 1.53(3) . ?
C8 C5 1.62(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 C5 1.40(3) . ?
C6 H6 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H1 0.9800 . ?
Si01 C123 1.435(18) . ?
Si01 C119 1.880(16) . ?
Si01 C112 1.90(2) . ?
S101 C117 1.797(19) . ?
S101 C110 1.803(17) . ?
S102 C118 1.72(4) . ?
S102 C130 1.78(3) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C112 C117 1.37(3) . ?
C112 C113 1.39(3) . ?
C113 C114 1.39(2) . ?
C113 H113 0.9300 . ?
C114 C115 1.38(3) . ?
C114 H114 0.9300 . ?
C115 C116 1.37(3) . ?
C115 H115 0.9300 . ?
C116 C117 1.41(2) . ?
C116 H116 0.9300 . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C119 C120 1.40(2) . ?
C119 C118 1.41(4) . ?
C125 C122 1.36(3) . ?
C125 C118 1.49(4) . ?
C125 H125 0.9300 . ?
C122 C121 1.42(3) . ?
C122 H122 0.9300 . ?
C120 C121 1.41(3) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C01 C02 1.37(4) . ?
C01 C07 1.57(4) . ?
C01 H01 0.9800 . ?
C02 C06 1.49(3) . ?
C02 H02 0.9800 . ?
C03 C04 1.40(3) . ?
C03 C08 1.49(3) . ?
C03 H03 0.9800 . ?
C04 C05 1.46(4) . ?
C04 H04 0.9800 . ?
C05 C06 1.62(4) . ?
C05 H05A 0.9700 . ?
C05 H05B 0.9700 . ?
C06 H06A 0.9700 . ?
C06 H06B 0.9700 . ?
C07 C08 1.54(3) . ?
C07 H07A 0.9700 . ?
C07 H07B 0.9700 . ?
C08 H08A 0.9700 . ?
C08 H08B 0.9700 . ?
C201 C202 1.407(10) . ?
C201 C206 1.413(11) . ?
C201 B1 1.632(10) . ?
C202 C203 1.380(10) . ?
C202 H202 0.9300 . ?
C203 C204 1.414(12) . ?
C203 C207 1.456(13) . ?
C204 C205 1.375(14) . ?
C204 H204 0.9300 . ?
C205 C206 1.391(13) . ?
C205 C208 1.506(15) . ?
C206 H206 0.9300 . ?
C207 F103 1.309(9) . ?
C207 F1 1.315(8) . ?
C207 F3 1.319(9) . ?
C207 F101 1.333(9) . ?
C207 F2 1.383(9) . ?
C207 F102 1.391(9) . ?
C208 F5 1.295(17) . ?
C208 F4 1.332(14) . ?
C208 F6 1.39(2) . ?
C209 C210 1.391(11) . ?
C209 C214 1.416(10) . ?
C209 B1 1.641(11) . ?
C210 C211 1.411(11) . ?
C210 H210 0.9300 . ?
C211 C212 1.396(13) . ?
C211 C215 1.485(15) . ?
C212 C213 1.379(13) . ?
C212 H212 0.9300 . ?
C213 C214 1.386(10) . ?
C213 C216 1.514(12) . ?
C214 H214 0.9300 . ?
C215 F8 1.259(19) . ?
C215 F9 1.326(12) . ?
C215 F7 1.350(18) . ?
C216 F10 1.279(14) . ?
C216 F11 1.310(11) . ?
C216 F12 1.310(15) . ?
C217 C218 1.386(10) . ?
C217 C222 1.394(10) . ?
C217 B1 1.630(10) . ?
C218 C219 1.398(11) . ?
C218 H218 0.9300 . ?
C219 C220 1.377(11) . ?
C219 C223 1.491(14) . ?
C220 C221 1.363(11) . ?
C220 H220 0.9300 . ?
C221 C222 1.385(12) . ?
C221 C224 1.576(18) . ?
C222 H222 0.9300 . ?
C223 F13 1.187(18) . ?
C223 F15 1.32(2) . ?
C223 F14 1.65(2) . ?
C224 F16 1.203(19) . ?
C224 F18 1.34(2) . ?
C224 F17 1.45(2) . ?
C225 C226 1.387(11) . ?
C225 C230 1.388(11) . ?
C225 B1 1.648(10) . ?
C226 C227 1.355(13) . ?
C226 H226 0.9300 . ?
C227 C228 1.486(19) . ?
C227 C231 1.724(16) . ?
C228 C229 1.212(18) . ?
C228 H228 0.9300 . ?
C229 C232 1.410(18) . ?
C229 C230 1.478(14) . ?
C230 H230 0.9300 . ?
C231 F21 1.283(9) . ?
C231 F19 1.289(9) . ?
C231 F119 1.299(10) . ?
C231 F120 1.300(10) . ?
C231 F121 1.305(10) . ?
C231 F20 1.334(9) . ?
C232 F23 1.331(10) . ?
C232 F123 1.347(10) . ?
C232 F22 1.363(10) . ?
C232 F24 1.379(10) . ?
C232 F122 1.383(10) . ?
C232 F124 1.408(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
C2 Ir1 C1 38.8(8) . . ?
C02 Ir1 C01 36.2(10) . . ?
C2 Ir1 Si1 97.5(5) . . ?
C1 Ir1 Si1 101.4(8) . . ?
C02 Ir1 Si01 95.6(6) . . ?
C01 Ir1 Si01 99.4(8) . . ?
C02 Ir1 S102 161.6(6) . . ?
C01 Ir1 S102 160.7(8) . . ?
Si01 Ir1 S102 87.41(14) . . ?
C02 Ir1 C04 79.4(7) . . ?
C01 Ir1 C04 84.7(10) . . ?
Si01 Ir1 C04 165.4(5) . . ?
S102 Ir1 C04 93.2(5) . . ?
C2 Ir1 S2 156.2(5) . . ?
C1 Ir1 S2 162.2(6) . . ?
Si1 Ir1 S2 87.13(14) . . ?
C2 Ir1 C7 78.2(7) . . ?
C1 Ir1 C7 86.2(9) . . ?
Si1 Ir1 C7 162.2(5) . . ?
S2 Ir1 C7 90.3(5) . . ?
C2 Ir1 C6 92.0(7) . . ?
C1 Ir1 C6 77.5(9) . . ?
Si1 Ir1 C6 163.1(5) . . ?
S2 Ir1 C6 89.8(6) . . ?
C7 Ir1 C6 34.3(6) . . ?
C02 Ir1 C03 91.2(8) . . ?
C01 Ir1 C03 76.0(9) . . ?
Si01 Ir1 C03 161.1(5) . . ?
S102 Ir1 C03 91.7(5) . . ?
C04 Ir1 C03 33.5(7) . . ?
C12 S1 C23 133.0(8) . . ?
C12 S1 Ir1 102.4(6) . . ?
C23 S1 Ir1 110.9(6) . . ?
C30 S2 C24 101.4(14) . . ?
C30 S2 Ir1 109.9(10) . . ?
C24 S2 Ir1 105.7(12) . . ?
C18 Si1 C10 108.9(8) . . ?
C18 Si1 C17 104.7(7) . . ?
C10 Si1 C17 109.3(7) . . ?
C18 Si1 Ir1 107.9(5) . . ?
C10 Si1 Ir1 118.6(6) . . ?
C17 Si1 Ir1 106.5(5) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C12 C13 121.2(17) . . ?
C17 C12 S1 121.2(13) . . ?
C13 C12 S1 117.5(14) . . ?
C14 C13 C12 119.3(16) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.4(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.7(15) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.4(15) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 118.8(15) . . ?
C12 C17 Si1 118.1(12) . . ?
C16 C17 Si1 123.1(13) . . ?
C24 C18 C19 114.7(18) . . ?
C24 C18 Si1 122.0(15) . . ?
C19 C18 Si1 123.1(14) . . ?
C20 C19 C18 122(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C22 C21 C20 118.9(18) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C19 C20 C21 118.7(18) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C21 C22 C24 120(2) . . ?
C21 C22 H22 120.1 . . ?
C24 C22 H22 120.1 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 C22 125(2) . . ?
C18 C24 S2 117(2) . . ?
C22 C24 S2 118(2) . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C2 C3 124.4(18) . . ?
C1 C2 Ir1 73.1(14) . . ?
C3 C2 Ir1 113.4(12) . . ?
C1 C2 H2 113.2 . . ?
C3 C2 H2 113.2 . . ?
Ir1 C2 H2 113.2 . . ?
C4 C7 C6 123(2) . . ?
C4 C7 Ir1 109.3(13) . . ?
C6 C7 Ir1 73.7(10) . . ?
C4 C7 H7 114.6 . . ?
C6 C7 H7 114.6 . . ?
Ir1 C7 H7 114.6 . . ?
C2 C3 C4 114.3(17) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C1 C8 C5 116.4(18) . . ?
C1 C8 H8A 108.2 . . ?
C5 C8 H8A 108.2 . . ?
C1 C8 H8B 108.2 . . ?
C5 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C5 C6 C7 128(2) . . ?
C5 C6 Ir1 110.1(14) . . ?
C7 C6 Ir1 72.0(10) . . ?
C5 C6 H6 113.1 . . ?
C7 C6 H6 113.1 . . ?
Ir1 C6 H6 113.1 . . ?
C6 C5 C8 112.3(17) . . ?
C6 C5 H5A 109.1 . . ?
C8 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C8 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C4 C3 116.3(18) . . ?
C7 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
C7 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C2 C1 C8 121(2) . . ?
C2 C1 Ir1 68.1(13) . . ?
C8 C1 Ir1 114.7(18) . . ?
C2 C1 H1 114.8 . . ?
C8 C1 H1 114.8 . . ?
Ir1 C1 H1 114.8 . . ?
C123 Si01 C119 80.0(10) . . ?
C123 Si01 C112 89.7(10) . . ?
C119 Si01 C112 105.2(8) . . ?
C123 Si01 Ir1 157.6(9) . . ?
C119 Si01 Ir1 106.5(5) . . ?
C112 Si01 Ir1 108.5(7) . . ?
C117 S101 C110 100.1(9) . . ?
C117 S101 Ir1 102.8(6) . . ?
C110 S101 Ir1 112.2(6) . . ?
C118 S102 C130 98.2(17) . . ?
C118 S102 Ir1 105.8(12) . . ?
C130 S102 Ir1 105.8(9) . . ?
S101 C110 H11A 109.5 . . ?
S101 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
S101 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C117 C112 C113 118.5(18) . . ?
C117 C112 Si01 118.0(15) . . ?
C113 C112 Si01 123.4(16) . . ?
C112 C113 C114 120.3(18) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 H113 119.8 . . ?
C115 C114 C113 120.5(17) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C116 C115 C114 119.7(17) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C115 C116 C117 119.6(17) . . ?
C115 C116 H116 120.2 . . ?
C117 C116 H116 120.2 . . ?
C112 C117 C116 121.2(18) . . ?
C112 C117 S101 121.8(14) . . ?
C116 C117 S101 117.0(14) . . ?
Si01 C123 H12A 109.5 . . ?
Si01 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
Si01 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C120 C119 C118 120(2) . . ?
C120 C119 Si01 123.5(13) . . ?
C118 C119 Si01 116.1(19) . . ?
C122 C125 C118 119(2) . . ?
C122 C125 H125 120.4 . . ?
C118 C125 H125 120.4 . . ?
C125 C122 C121 121.8(18) . . ?
C125 C122 H122 119.1 . . ?
C121 C122 H122 119.1 . . ?
C119 C120 C121 121.2(17) . . ?
C119 C120 H120 119.4 . . ?
C121 C120 H120 119.4 . . ?
C120 C121 C122 118.9(17) . . ?
C120 C121 H121 120.6 . . ?
C122 C121 H121 120.6 . . ?
C119 C118 C125 118(3) . . ?
C119 C118 S102 124(3) . . ?
C125 C118 S102 117(2) . . ?
S102 C130 H13A 109.5 . . ?
S102 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
S102 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C02 C01 C07 124(3) . . ?
C02 C01 Ir1 70.4(18) . . ?
C07 C01 Ir1 117.2(17) . . ?
C02 C01 H01 112.9 . . ?
C07 C01 H01 112.9 . . ?
Ir1 C01 H01 112.9 . . ?
C01 C02 C06 126(2) . . ?
C01 C02 Ir1 73.4(16) . . ?
C06 C02 Ir1 109.1(14) . . ?
C01 C02 H02 113.7 . . ?
C06 C02 H02 113.7 . . ?
Ir1 C02 H02 113.7 . . ?
C04 C03 C08 125(2) . . ?
C04 C03 Ir1 69.1(11) . . ?
C08 C03 Ir1 109.4(14) . . ?
C04 C03 H03 114.6 . . ?
C08 C03 H03 114.6 . . ?
Ir1 C03 H03 114.6 . . ?
C03 C04 C05 120(2) . . ?
C03 C04 Ir1 77.3(12) . . ?
C05 C04 Ir1 110.1(16) . . ?
C03 C04 H04 114.6 . . ?
C05 C04 H04 114.6 . . ?
Ir1 C04 H04 114.6 . . ?
C04 C05 C06 113(2) . . ?
C04 C05 H05A 108.9 . . ?
C06 C05 H05A 108.9 . . ?
C04 C05 H05B 108.9 . . ?
C06 C05 H05B 108.9 . . ?
H05A C05 H05B 107.7 . . ?
C02 C06 C05 113.8(18) . . ?
C02 C06 H06A 108.8 . . ?
C05 C06 H06A 108.8 . . ?
C02 C06 H06B 108.8 . . ?
C05 C06 H06B 108.8 . . ?
H06A C06 H06B 107.7 . . ?
C08 C07 C01 114.5(18) . . ?
C08 C07 H07A 108.6 . . ?
C01 C07 H07A 108.6 . . ?
C08 C07 H07B 108.6 . . ?
C01 C07 H07B 108.6 . . ?
H07A C07 H07B 107.6 . . ?
C03 C08 C07 115.6(18) . . ?
C03 C08 H08A 108.4 . . ?
C07 C08 H08A 108.4 . . ?
C03 C08 H08B 108.4 . . ?
C07 C08 H08B 108.4 . . ?
H08A C08 H08B 107.4 . . ?
C202 C201 C206 115.3(7) . . ?
C202 C201 B1 123.3(6) . . ?
C206 C201 B1 121.1(7) . . ?
C203 C202 C201 122.8(7) . . ?
C203 C202 H202 118.6 . . ?
C201 C202 H202 118.6 . . ?
C202 C203 C204 120.3(8) . . ?
C202 C203 C207 122.0(6) . . ?
C204 C203 C207 117.8(6) . . ?
C205 C204 C203 118.3(8) . . ?
C205 C204 H204 120.8 . . ?
C203 C204 H204 120.8 . . ?
C204 C205 C206 121.0(8) . . ?
C204 C205 C208 120.4(9) . . ?
C206 C205 C208 118.6(9) . . ?
C205 C206 C201 122.3(8) . . ?
C205 C206 H206 118.8 . . ?
C201 C206 H206 118.8 . . ?
F1 C207 F3 109.0(8) . . ?
F103 C207 F101 107.2(8) . . ?
F1 C207 F2 103.0(7) . . ?
F3 C207 F2 102.5(7) . . ?
F103 C207 F102 102.8(7) . . ?
F101 C207 F102 101.0(7) . . ?
F103 C207 C203 118.4(7) . . ?
F1 C207 C203 116.0(7) . . ?
F3 C207 C203 115.8(7) . . ?
F101 C207 C203 115.5(7) . . ?
F2 C207 C203 108.9(7) . . ?
F102 C207 C203 109.8(7) . . ?
F5 C208 F4 109.3(13) . . ?
F5 C208 F6 106.0(13) . . ?
F4 C208 F6 106.8(12) . . ?
F5 C208 C205 112.6(12) . . ?
F4 C208 C205 112.3(11) . . ?
F6 C208 C205 109.6(12) . . ?
C210 C209 C214 116.3(7) . . ?
C210 C209 B1 121.1(7) . . ?
C214 C209 B1 122.5(7) . . ?
C209 C210 C211 121.8(8) . . ?
C209 C210 H210 119.1 . . ?
C211 C210 H210 119.1 . . ?
C212 C211 C210 120.6(9) . . ?
C212 C211 C215 121.0(8) . . ?
C210 C211 C215 118.2(9) . . ?
C213 C212 C211 117.9(8) . . ?
C213 C212 H212 121.0 . . ?
C211 C212 H212 121.0 . . ?
C212 C213 C214 121.8(8) . . ?
C212 C213 C216 118.4(8) . . ?
C214 C213 C216 119.8(8) . . ?
C213 C214 C209 121.6(8) . . ?
C213 C214 H214 119.2 . . ?
C209 C214 H214 119.2 . . ?
F8 C215 F9 106.6(11) . . ?
F8 C215 F7 99.9(13) . . ?
F9 C215 F7 107.2(12) . . ?
F8 C215 C211 115.6(12) . . ?
F9 C215 C211 113.9(11) . . ?
F7 C215 C211 112.4(11) . . ?
F10 C216 F11 107.5(11) . . ?
F10 C216 F12 106.2(11) . . ?
F11 C216 F12 105.6(12) . . ?
F10 C216 C213 114.9(8) . . ?
F11 C216 C213 112.4(8) . . ?
F12 C216 C213 109.7(10) . . ?
C218 C217 C222 114.1(7) . . ?
C218 C217 B1 122.5(6) . . ?
C222 C217 B1 122.9(6) . . ?
C217 C218 C219 123.4(7) . . ?
C217 C218 H218 118.3 . . ?
C219 C218 H218 118.3 . . ?
C220 C219 C218 120.5(7) . . ?
C220 C219 C223 118.2(8) . . ?
C218 C219 C223 121.2(8) . . ?
C221 C220 C219 117.3(7) . . ?
C221 C220 H220 121.3 . . ?
C219 C220 H220 121.3 . . ?
C220 C221 C222 121.9(8) . . ?
C220 C221 C224 118.6(8) . . ?
C222 C221 C224 119.1(9) . . ?
C221 C222 C217 122.7(7) . . ?
C221 C222 H222 118.6 . . ?
C217 C222 H222 118.6 . . ?
F13 C223 F15 129.4(13) . . ?
F13 C223 C219 117.8(14) . . ?
F15 C223 C219 112.8(11) . . ?
F13 C223 F14 90.3(11) . . ?
F15 C223 F14 77.1(13) . . ?
C219 C223 F14 103.6(11) . . ?
F16 C224 F18 126.5(16) . . ?
F16 C224 F17 94.1(16) . . ?
F18 C224 F17 100.3(10) . . ?
F16 C224 C221 116.7(11) . . ?
F18 C224 C221 105.5(14) . . ?
F17 C224 C221 111.0(12) . . ?
C226 C225 C230 115.4(8) . . ?
C226 C225 B1 121.4(7) . . ?
C230 C225 B1 122.6(7) . . ?
C227 C226 C225 126.9(10) . . ?
C227 C226 H226 116.5 . . ?
C225 C226 H226 116.5 . . ?
C226 C227 C228 115.6(11) . . ?
C226 C227 C231 118.5(9) . . ?
C228 C227 C231 125.8(8) . . ?
C229 C228 C227 117.9(10) . . ?
C229 C228 H228 121.0 . . ?
C227 C228 H228 121.0 . . ?
C228 C229 C232 116.2(10) . . ?
C228 C229 C230 127.0(11) . . ?
C232 C229 C230 116.8(9) . . ?
C225 C230 C229 116.5(10) . . ?
C225 C230 H230 121.8 . . ?
C229 C230 H230 121.8 . . ?
F21 C231 F19 116.0(7) . . ?
F119 C231 F120 113.4(8) . . ?
F119 C231 F121 113.2(8) . . ?
F120 C231 F121 113.1(8) . . ?
F21 C231 F20 111.8(7) . . ?
F19 C231 F20 111.4(6) . . ?
F21 C231 C227 107.4(6) . . ?
F19 C231 C227 105.7(6) . . ?
F119 C231 C227 105.7(7) . . ?
F120 C231 C227 105.4(7) . . ?
F121 C231 C227 105.0(7) . . ?
F20 C231 C227 103.6(6) . . ?
F23 C232 F22 105.0(9) . . ?
F23 C232 F24 103.4(9) . . ?
F22 C232 F24 101.6(8) . . ?
F123 C232 F122 101.5(9) . . ?
F123 C232 F124 98.9(9) . . ?
F122 C232 F124 98.5(9) . . ?
F23 C232 C229 119.3(8) . . ?
F123 C232 C229 124.0(8) . . ?
F22 C232 C229 111.2(8) . . ?
F24 C232 C229 114.5(8) . . ?
F122 C232 C229 114.8(8) . . ?
F124 C232 C229 115.0(8) . . ?
C217 B1 C201 112.3(6) . . ?
C217 B1 C209 112.6(6) . . ?
C201 B1 C209 104.2(6) . . ?
C217 B1 C225 103.2(5) . . ?
C201 B1 C225 112.5(6) . . ?
C209 B1 C225 112.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 S1 C12 C17 122.2(15) . . . . ?
Ir1 S1 C12 C17 -12.7(15) . . . . ?
C23 S1 C12 C13 -62.0(18) . . . . ?
Ir1 S1 C12 C13 163.1(12) . . . . ?
C17 C12 C13 C14 -3(2) . . . . ?
S1 C12 C13 C14 -179.0(13) . . . . ?
C12 C13 C14 C15 5(3) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C13 C12 C17 C16 1(3) . . . . ?
S1 C12 C17 C16 176.2(12) . . . . ?
C13 C12 C17 Si1 178.9(12) . . . . ?
S1 C12 C17 Si1 -5(2) . . . . ?
C15 C16 C17 C12 1(2) . . . . ?
C15 C16 C17 Si1 -177.5(12) . . . . ?
C18 Si1 C17 C12 -90.9(15) . . . . ?
C10 Si1 C17 C12 152.5(13) . . . . ?
Ir1 Si1 C17 C12 23.2(15) . . . . ?
C18 Si1 C17 C16 87.3(15) . . . . ?
C10 Si1 C17 C16 -29.3(16) . . . . ?
Ir1 Si1 C17 C16 -158.6(13) . . . . ?
C10 Si1 C18 C24 -135(2) . . . . ?
C17 Si1 C18 C24 108(2) . . . . ?
Ir1 Si1 C18 C24 -5(2) . . . . ?
C10 Si1 C18 C19 50.5(16) . . . . ?
C17 Si1 C18 C19 -66.4(16) . . . . ?
Ir1 Si1 C18 C19 -179.5(13) . . . . ?
C24 C18 C19 C20 1(3) . . . . ?
Si1 C18 C19 C20 176.3(15) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C22 C21 C20 C19 6(3) . . . . ?
C20 C21 C22 C24 -7(3) . . . . ?
C19 C18 C24 C22 -3(4) . . . . ?
Si1 C18 C24 C22 -178(2) . . . . ?
C19 C18 C24 S2 -179.1(16) . . . . ?
Si1 C18 C24 S2 6(3) . . . . ?
C21 C22 C24 C18 6(4) . . . . ?
C21 C22 C24 S2 -177.8(18) . . . . ?
C30 S2 C24 C18 111(2) . . . . ?
Ir1 S2 C24 C18 -4(2) . . . . ?
C30 S2 C24 C22 -66(3) . . . . ?
Ir1 S2 C24 C22 180(2) . . . . ?
C1 C2 C3 C4 -51(3) . . . . ?
Ir1 C2 C3 C4 34(2) . . . . ?
C4 C7 C6 C5 -1(3) . . . . ?
Ir1 C7 C6 C5 102(2) . . . . ?
C4 C7 C6 Ir1 -102.7(18) . . . . ?
C7 C6 C5 C8 -50(3) . . . . ?
Ir1 C6 C5 C8 33(2) . . . . ?
C1 C8 C5 C6 -30(3) . . . . ?
C6 C7 C4 C3 90(3) . . . . ?
Ir1 C7 C4 C3 7(3) . . . . ?
C2 C3 C4 C7 -27(3) . . . . ?
C3 C2 C1 C8 1(4) . . . . ?
Ir1 C2 C1 C8 -106(2) . . . . ?
C3 C2 C1 Ir1 107.1(18) . . . . ?
C5 C8 C1 C2 87(3) . . . . ?
C5 C8 C1 Ir1 9(3) . . . . ?
C123 Si01 C112 C117 170.8(19) . . . . ?
C119 Si01 C112 C117 91.2(17) . . . . ?
Ir1 Si01 C112 C117 -22.5(18) . . . . ?
C123 Si01 C112 C113 -5.7(19) . . . . ?
C119 Si01 C112 C113 -85.3(18) . . . . ?
Ir1 Si01 C112 C113 161.1(15) . . . . ?
C117 C112 C113 C114 3(3) . . . . ?
Si01 C112 C113 C114 179.1(14) . . . . ?
C112 C113 C114 C115 -5(3) . . . . ?
C113 C114 C115 C116 6(3) . . . . ?
C114 C115 C116 C117 -5(3) . . . . ?
C113 C112 C117 C116 -2(3) . . . . ?
Si01 C112 C117 C116 -178.2(14) . . . . ?
C113 C112 C117 S101 -178.1(14) . . . . ?
Si01 C112 C117 S101 5(2) . . . . ?
C115 C116 C117 C112 3(3) . . . . ?
C115 C116 C117 S101 179.4(14) . . . . ?
C110 S101 C117 C112 -103.7(18) . . . . ?
Ir1 S101 C117 C112 12.0(18) . . . . ?
C110 S101 C117 C116 79.6(16) . . . . ?
Ir1 S101 C117 C116 -164.7(13) . . . . ?
C123 Si01 C119 C120 -20.5(16) . . . . ?
C112 Si01 C119 C120 66.5(16) . . . . ?
Ir1 Si01 C119 C120 -178.4(13) . . . . ?
C123 Si01 C119 C118 159(2) . . . . ?
C112 Si01 C119 C118 -114(2) . . . . ?
Ir1 Si01 C119 C118 1(2) . . . . ?
C118 C125 C122 C121 -6(4) . . . . ?
C118 C119 C120 C121 5(3) . . . . ?
Si01 C119 C120 C121 -175.7(14) . . . . ?
C119 C120 C121 C122 0(3) . . . . ?
C125 C122 C121 C120 0(3) . . . . ?
C120 C119 C118 C125 -10(4) . . . . ?
Si01 C119 C118 C125 171(2) . . . . ?
C120 C119 C118 S102 -176.2(19) . . . . ?
Si01 C119 C118 S102 4(3) . . . . ?
C122 C125 C118 C119 10(4) . . . . ?
C122 C125 C118 S102 178(2) . . . . ?
C130 S102 C118 C119 -116(3) . . . . ?
Ir1 S102 C118 C119 -7(3) . . . . ?
C130 S102 C118 C125 77(3) . . . . ?
Ir1 S102 C118 C125 -174(2) . . . . ?
C07 C01 C02 C06 8(4) . . . . ?
Ir1 C01 C02 C06 -102(2) . . . . ?
C07 C01 C02 Ir1 110(3) . . . . ?
C08 C03 C04 C05 7(3) . . . . ?
Ir1 C03 C04 C05 106(2) . . . . ?
C08 C03 C04 Ir1 -100(2) . . . . ?
C03 C04 C05 C06 -97(3) . . . . ?
Ir1 C04 C05 C06 -11(3) . . . . ?
C01 C02 C06 C05 40(3) . . . . ?
Ir1 C02 C06 C05 -43(2) . . . . ?
C04 C05 C06 C02 36(3) . . . . ?
C02 C01 C07 C08 -91(3) . . . . ?
Ir1 C01 C07 C08 -7(3) . . . . ?
C04 C03 C08 C07 48(3) . . . . ?
Ir1 C03 C08 C07 -30(2) . . . . ?
C01 C07 C08 C03 26(3) . . . . ?
C206 C201 C202 C203 -2.3(11) . . . . ?
B1 C201 C202 C203 -175.9(7) . . . . ?
C201 C202 C203 C204 0.9(11) . . . . ?
C201 C202 C203 C207 -179.3(6) . . . . ?
C202 C203 C204 C205 0.4(13) . . . . ?
C207 C203 C204 C205 -179.4(8) . . . . ?
C203 C204 C205 C206 -0.2(16) . . . . ?
C203 C204 C205 C208 178.6(11) . . . . ?
C204 C205 C206 C201 -1.3(17) . . . . ?
C208 C205 C206 C201 179.8(11) . . . . ?
C202 C201 C206 C205 2.5(14) . . . . ?
B1 C201 C206 C205 176.2(9) . . . . ?
C202 C203 C207 F103 134.2(12) . . . . ?
C204 C203 C207 F103 -45.9(12) . . . . ?
C202 C203 C207 F1 -152.5(10) . . . . ?
C204 C203 C207 F1 27.4(11) . . . . ?
C202 C203 C207 F3 -22.8(11) . . . . ?
C204 C203 C207 F3 157.0(9) . . . . ?
C202 C203 C207 F101 5.1(12) . . . . ?
C204 C203 C207 F101 -175.0(11) . . . . ?
C202 C203 C207 F2 92.0(10) . . . . ?
C204 C203 C207 F2 -88.2(10) . . . . ?
C202 C203 C207 F102 -108.2(11) . . . . ?
C204 C203 C207 F102 71.6(11) . . . . ?
C204 C205 C208 F5 121.2(14) . . . . ?
C206 C205 C208 F5 -59.9(19) . . . . ?
C204 C205 C208 F4 -3(2) . . . . ?
C206 C205 C208 F4 176.2(13) . . . . ?
C204 C205 C208 F6 -121.2(13) . . . . ?
C206 C205 C208 F6 57.7(15) . . . . ?
C214 C209 C210 C211 -1.9(14) . . . . ?
B1 C209 C210 C211 -178.1(9) . . . . ?
C209 C210 C211 C212 2.8(17) . . . . ?
C209 C210 C211 C215 178.3(11) . . . . ?
C210 C211 C212 C213 -2.4(16) . . . . ?
C215 C211 C212 C213 -177.7(11) . . . . ?
C211 C212 C213 C214 1.1(15) . . . . ?
C211 C212 C213 C216 -176.9(10) . . . . ?
C212 C213 C214 C209 -0.3(14) . . . . ?
C216 C213 C214 C209 177.7(8) . . . . ?
C210 C209 C214 C213 0.6(13) . . . . ?
B1 C209 C214 C213 176.8(7) . . . . ?
C212 C211 C215 F8 117.0(14) . . . . ?
C210 C211 C215 F8 -58.5(16) . . . . ?
C212 C211 C215 F9 -7.1(19) . . . . ?
C210 C211 C215 F9 177.5(11) . . . . ?
C212 C211 C215 F7 -129.2(14) . . . . ?
C210 C211 C215 F7 55.3(18) . . . . ?
C212 C213 C216 F10 -169.3(10) . . . . ?
C214 C213 C216 F10 12.6(14) . . . . ?
C212 C213 C216 F11 -46.0(14) . . . . ?
C214 C213 C216 F11 136.0(11) . . . . ?
C212 C213 C216 F12 71.1(13) . . . . ?
C214 C213 C216 F12 -106.9(13) . . . . ?
C222 C217 C218 C219 -0.3(14) . . . . ?
B1 C217 C218 C219 172.7(9) . . . . ?
C217 C218 C219 C220 1.6(17) . . . . ?
C217 C218 C219 C223 177.0(13) . . . . ?
C218 C219 C220 C221 -2.5(15) . . . . ?
C223 C219 C220 C221 -178.0(13) . . . . ?
C219 C220 C221 C222 2.1(16) . . . . ?
C219 C220 C221 C224 -171.1(12) . . . . ?
C220 C221 C222 C217 -0.8(18) . . . . ?
C224 C221 C222 C217 172.3(12) . . . . ?
C218 C217 C222 C221 -0.1(15) . . . . ?
B1 C217 C222 C221 -173.1(9) . . . . ?
C220 C219 C223 F13 136.0(14) . . . . ?
C218 C219 C223 F13 -39(2) . . . . ?
C220 C219 C223 F15 -45(2) . . . . ?
C218 C219 C223 F15 139.8(14) . . . . ?
C220 C219 C223 F14 -126.2(11) . . . . ?
C218 C219 C223 F14 58.3(16) . . . . ?
C220 C221 C224 F16 24(2) . . . . ?
C222 C221 C224 F16 -149.6(16) . . . . ?
C220 C221 C224 F18 -122.3(12) . . . . ?
C222 C221 C224 F18 64.3(17) . . . . ?
C220 C221 C224 F17 129.9(12) . . . . ?
C222 C221 C224 F17 -43.4(17) . . . . ?
C230 C225 C226 C227 2.8(14) . . . . ?
B1 C225 C226 C227 -167.9(9) . . . . ?
C225 C226 C227 C228 -7.5(15) . . . . ?
C225 C226 C227 C231 170.2(8) . . . . ?
C226 C227 C228 C229 3.9(15) . . . . ?
C231 C227 C228 C229 -173.6(9) . . . . ?
C227 C228 C229 C232 -174.6(8) . . . . ?
C227 C228 C229 C230 3.9(17) . . . . ?
C226 C225 C230 C229 4.8(12) . . . . ?
B1 C225 C230 C229 175.4(7) . . . . ?
C228 C229 C230 C225 -8.6(16) . . . . ?
C232 C229 C230 C225 169.9(7) . . . . ?
C226 C227 C231 F21 -56.3(10) . . . . ?
C228 C227 C231 F21 121.2(11) . . . . ?
C226 C227 C231 F19 179.3(9) . . . . ?
C228 C227 C231 F19 -3.2(11) . . . . ?
C226 C227 C231 F119 -9(3) . . . . ?
C228 C227 C231 F119 169(3) . . . . ?
C226 C227 C231 F120 -129(3) . . . . ?
C228 C227 C231 F120 49(3) . . . . ?
C226 C227 C231 F121 111(3) . . . . ?
C228 C227 C231 F121 -71(3) . . . . ?
C226 C227 C231 F20 62.1(10) . . . . ?
C228 C227 C231 F20 -120.5(11) . . . . ?
C228 C229 C232 F23 114.5(11) . . . . ?
C230 C229 C232 F23 -64.2(10) . . . . ?
C228 C229 C232 F123 -69.1(12) . . . . ?
C230 C229 C232 F123 112.2(11) . . . . ?
C228 C229 C232 F22 -123.2(10) . . . . ?
C230 C229 C232 F22 58.2(10) . . . . ?
C228 C229 C232 F24 -8.7(12) . . . . ?
C230 C229 C232 F24 172.6(9) . . . . ?
C228 C229 C232 F122 56.1(14) . . . . ?
C230 C229 C232 F122 -122.5(12) . . . . ?
C228 C229 C232 F124 169.4(12) . . . . ?
C230 C229 C232 F124 -9.3(12) . . . . ?
C218 C217 B1 C201 34.6(10) . . . . ?
C222 C217 B1 C201 -153.1(8) . . . . ?
C218 C217 B1 C209 151.9(8) . . . . ?
C222 C217 B1 C209 -35.7(10) . . . . ?
C218 C217 B1 C225 -86.9(9) . . . . ?
C222 C217 B1 C225 85.5(9) . . . . ?
C202 C201 B1 C217 -147.9(7) . . . . ?
C206 C201 B1 C217 38.9(10) . . . . ?
C202 C201 B1 C209 89.9(8) . . . . ?
C206 C201 B1 C209 -83.3(9) . . . . ?
C202 C201 B1 C225 -31.9(9) . . . . ?
C206 C201 B1 C225 154.8(7) . . . . ?
C210 C209 B1 C217 -35.9(10) . . . . ?
C214 C209 B1 C217 148.1(7) . . . . ?
C210 C209 B1 C201 86.2(9) . . . . ?
C214 C209 B1 C201 -89.8(8) . . . . ?
C210 C209 B1 C225 -151.8(8) . . . . ?
C214 C209 B1 C225 32.2(10) . . . . ?
C226 C225 B1 C217 84.5(8) . . . . ?
C230 C225 B1 C217 -85.6(8) . . . . ?
C226 C225 B1 C201 -36.8(9) . . . . ?
C230 C225 B1 C201 153.1(7) . . . . ?
C226 C225 B1 C209 -154.0(7) . . . . ?
C230 C225 B1 C209 35.9(10) . . . . ?

_refine_diff_density_max         6.159
_refine_diff_density_min         -4.202
_refine_diff_density_rms         0.275

