# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_felix_ir2_a
_database_code_depnum_ccdc_archive 'CCDC 2192627'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;University of California San Diego
United States of America
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-04-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6485)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir3N3S3C66
_chemical_formula_moiety         
'C63 H66 Ir3 N3 S3, 2.942(C6 H4 Cl2), C5.016 H3.344 Cl1.58'
_chemical_formula_sum            'C85.66 H81.11 Cl7.46 Ir3 N3 S3'
_chemical_formula_weight         2089.84
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.563(8)
_cell_length_b                   18.693(3)
_cell_length_c                   21.023(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.978(4)
_cell_angle_gamma                90
_cell_volume                     17902(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.549
_cell_measurement_theta_min      2.263
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    4.784
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.1000 after correction.
The Ratio of minimum to maximum transmission is 0.4957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8175
_exptl_crystal_preparation       
'Stirred IrCp*Cl3 with potassium acetate and the disulfide ligand'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into Ortho-dichlorobenzene'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1623
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104645
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.414
_diffrn_reflns_theta_max         24.414
_diffrn_reflns_theta_min         1.520
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9763
_reflns_number_total             14729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.327
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         14729
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+11.5852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Cl7S, Cl8S, C19S, C20S, C21S, C22S, C23S, C24S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C14S, C13S, C18S, C17S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3, C5B, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(Cl8S)=Sof(C19S)=Sof(C20S)=Sof(H20S)=Sof(C21S)=Sof(H21S)=Sof(C22S)=
 Sof(H22S)=Sof(C23S)=Sof(H23S)=Sof(C24S)=FVAR(1)
 Sof(Cl5S)=Sof(Cl6S)=Sof(C13S)=Sof(C14S)=Sof(H14S)=Sof(C15S)=Sof(H15S)=
 Sof(C16S)=Sof(H16S)=Sof(C17S)=Sof(H17S)=Sof(C18S)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C1B(H1B), C2(H2), C2A(H2A), C2B(H2B), C4(H4), C4A(H4A),
 C4B(H4B), C7(H7), C7A(H7A), C7B(H7B), C8(H8), C8A(H8A), C8B(H8B), C9(H9),
 C9A(H9A), C9B(H9B), C10(H10), C10A(H10A), C10B(H10B), C8S(H8S), C9S(H9S),
 C10S(H10S), C11S(H11S), C20S(H20S), C21S(H21S), C22S(H22S), C23S(H23S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C14S(H14S), C15S(H15S), C16S(H16S),
 C17S(H17S)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C13B(H13G,H13H,H13I), C15(H15A,
 H15B,H15C), C15A(H15D,H15E,H15F), C15B(H15G,H15H,H15I), C17(H17A,H17B,H17C),
 C17A(H17D,H17E,H17F), C17B(H17G,H17H,H17I), C19(H19A,H19B,H19C), C19A(H19D,
 H19E,H19F), C19B(H19G,H19H,H19I), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F),
 C21B(H21G,H21H,H21I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.62423(2) 0.23694(2) 0.63864(2) 0.02528(11) Uani 1 1 d . . . . .
Ir2 Ir 0.56127(2) 0.59781(2) 0.48443(2) 0.02910(12) Uani 1 1 d . . . . .
Ir3 Ir 0.73072(2) 0.57029(2) 0.58380(2) 0.02043(10) Uani 1 1 d . . . . .
S1 S 0.60597(5) 0.26355(12) 0.53534(13) 0.0312(6) Uani 1 1 d . . . . .
S2 S 0.60470(5) 0.62496(14) 0.42877(13) 0.0345(6) Uani 1 1 d . . . . .
S3 S 0.73019(5) 0.45212(11) 0.54431(12) 0.0241(6) Uani 1 1 d . . . . .
N1 N 0.65910(15) 0.3068(3) 0.6209(4) 0.0207(18) Uani 1 1 d . . . . .
N2 N 0.57708(14) 0.4949(4) 0.5062(4) 0.0232(18) Uani 1 1 d . . . . .
N3 N 0.68958(15) 0.5891(3) 0.5410(4) 0.0211(16) Uani 1 1 d . . . . .
C1 C 0.66166(19) 0.3745(4) 0.6424(4) 0.022(2) Uani 1 1 d . . . . .
H1 H 0.647868 0.391024 0.672392 0.027 Uiso 1 1 calc R U . . .
C1A C 0.58630(19) 0.4722(5) 0.5633(5) 0.028(2) Uani 1 1 d . . . . .
H1A H 0.586720 0.505564 0.597365 0.033 Uiso 1 1 calc R U . . .
C1B C 0.6641(2) 0.5914(4) 0.5713(5) 0.025(2) Uani 1 1 d . . . . .
H1B H 0.664337 0.584314 0.616106 0.031 Uiso 1 1 calc R U . . .
C2 C 0.68295(19) 0.4205(5) 0.6233(4) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.683848 0.467622 0.640184 0.029 Uiso 1 1 calc R U . . .
C2A C 0.5952(2) 0.4038(5) 0.5754(5) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.601374 0.391060 0.617283 0.035 Uiso 1 1 calc R U . . .
C2B C 0.6373(2) 0.6035(4) 0.5409(5) 0.026(2) Uani 1 1 d . . . . .
H2B H 0.619770 0.604982 0.564671 0.031 Uiso 1 1 calc R U . . .
C3 C 0.70344(19) 0.3983(4) 0.5789(4) 0.022(2) Uani 1 1 d . . . . .
C3A C 0.59527(18) 0.3522(5) 0.5273(5) 0.025(2) Uani 1 1 d . . . . .
C3B C 0.63640(19) 0.6133(5) 0.4757(5) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.70223(17) 0.3273(4) 0.5602(4) 0.019(2) Uani 1 1 d . . . . .
H4 H 0.716817 0.309029 0.532839 0.022 Uiso 1 1 calc R U . . .
C4A C 0.58545(18) 0.3763(5) 0.4668(5) 0.025(2) Uani 1 1 d . . . . .
H4A H 0.585231 0.343837 0.432045 0.030 Uiso 1 1 calc R U . . .
C4B C 0.66352(19) 0.6130(5) 0.4430(5) 0.028(2) Uani 1 1 d . . . . .
H4B H 0.663769 0.621153 0.398393 0.034 Uiso 1 1 calc R U . . .
C5 C 0.68018(19) 0.2823(4) 0.5807(4) 0.021(2) Uani 1 1 d . . . . .
C5A C 0.57624(18) 0.4454(5) 0.4572(5) 0.026(2) Uani 1 1 d . . . . .
C5B C 0.68935(18) 0.6009(4) 0.4761(4) 0.0197(17) Uani 1 1 d . . . . .
C6 C 0.67689(19) 0.2063(4) 0.5643(4) 0.022(2) Uani 1 1 d . . . . .
C6A C 0.5630(2) 0.4732(6) 0.3985(5) 0.033(3) Uani 1 1 d . . . . .
C6B C 0.71837(19) 0.6010(4) 0.4481(5) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.6969(2) 0.1688(4) 0.5266(5) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.713305 0.193139 0.509458 0.033 Uiso 1 1 calc R U . . .
C7A C 0.5598(2) 0.4321(6) 0.3427(5) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.566635 0.384161 0.341462 0.043 Uiso 1 1 calc R U . . .
C7B C 0.72375(19) 0.6108(4) 0.3830(4) 0.022(2) Uani 1 1 d . . . . .
H7B H 0.707797 0.617697 0.353914 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6930(2) 0.0977(5) 0.5146(5) 0.033(3) Uani 1 1 d . . . . .
H8 H 0.706841 0.071594 0.490495 0.040 Uiso 1 1 calc R U . . .
C8A C 0.5463(2) 0.4630(7) 0.2892(5) 0.046(3) Uani 1 1 d . . . . .
H8A H 0.544565 0.436436 0.250827 0.056 Uiso 1 1 calc R U . . .
C8B C 0.7520(2) 0.6105(4) 0.3613(5) 0.027(2) Uani 1 1 d . . . . .
H8B H 0.755589 0.617924 0.317392 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6683(2) 0.0643(5) 0.5386(5) 0.035(3) Uani 1 1 d . . . . .
H9 H 0.665334 0.014776 0.530702 0.042 Uiso 1 1 calc R U . . .
C9A C 0.5356(2) 0.5312(7) 0.2917(5) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.525571 0.551129 0.255891 0.054 Uiso 1 1 calc R U . . .
C9B C 0.7754(2) 0.5993(4) 0.4032(5) 0.024(2) Uani 1 1 d . . . . .
H9B H 0.794917 0.599450 0.387846 0.029 Uiso 1 1 calc R U . . .
C10 C 0.64810(19) 0.1009(5) 0.5733(5) 0.029(2) Uani 1 1 d . . . . .
H10 H 0.631069 0.076499 0.587215 0.035 Uiso 1 1 calc R U . . .
C10A C 0.5395(2) 0.5706(6) 0.3461(5) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.532680 0.618616 0.345741 0.046 Uiso 1 1 calc R U . . .
C10B C 0.77049(18) 0.5879(4) 0.4674(4) 0.021(2) Uani 1 1 d . . . . .
H10B H 0.786724 0.579106 0.495265 0.025 Uiso 1 1 calc R U . . .
C11 C 0.65176(18) 0.1730(5) 0.5889(4) 0.023(2) Uani 1 1 d . . . . .
C11A C 0.55272(18) 0.5449(5) 0.4020(5) 0.030(2) Uani 1 1 d . . . . .
C11B C 0.74230(18) 0.5892(4) 0.4920(4) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.62394(19) 0.2332(4) 0.7428(5) 0.026(2) Uani 1 1 d . . . . .
C12A C 0.5296(2) 0.6149(5) 0.5609(5) 0.032(3) Uani 1 1 d . . . . .
C12B C 0.73109(19) 0.6525(5) 0.6582(5) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.6484(2) 0.2557(6) 0.7872(5) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.662174 0.215991 0.793060 0.075 Uiso 1 1 calc R U . . .
H13B H 0.640229 0.269050 0.828408 0.075 Uiso 1 1 calc R U . . .
H13C H 0.658633 0.296859 0.769148 0.075 Uiso 1 1 calc R U . . .
C13A C 0.5168(2) 0.5580(6) 0.6039(5) 0.046(3) Uani 1 1 d . . . . .
H13D H 0.502728 0.528757 0.579526 0.069 Uiso 1 1 calc R U . . .
H13E H 0.506697 0.581128 0.639275 0.069 Uiso 1 1 calc R U . . .
H13F H 0.532572 0.527518 0.620772 0.069 Uiso 1 1 calc R U . . .
C13B C 0.7110(2) 0.7167(5) 0.6605(5) 0.035(3) Uani 1 1 d . . . . .
H13G H 0.714367 0.747223 0.623417 0.053 Uiso 1 1 calc R U . . .
H13H H 0.715062 0.743950 0.699497 0.053 Uiso 1 1 calc R U . . .
H13I H 0.690521 0.700640 0.660071 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6178(2) 0.1637(5) 0.7191(5) 0.034(3) Uani 1 1 d . . . . .
C14A C 0.5168(2) 0.6388(5) 0.5023(5) 0.036(3) Uani 1 1 d . . . . .
C14B C 0.75942(19) 0.6509(4) 0.6293(4) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.6339(2) 0.0956(5) 0.7322(6) 0.050(3) Uani 1 1 d . . . . .
H15A H 0.638965 0.072685 0.691903 0.075 Uiso 1 1 calc R U . . .
H15B H 0.621457 0.063384 0.756732 0.075 Uiso 1 1 calc R U . . .
H15C H 0.651943 0.105901 0.756661 0.075 Uiso 1 1 calc R U . . .
C15A C 0.4888(2) 0.6143(6) 0.4715(5) 0.051(3) Uani 1 1 d . . . . .
H15D H 0.491532 0.609420 0.425538 0.077 Uiso 1 1 calc R U . . .
H15E H 0.473312 0.649366 0.479401 0.077 Uiso 1 1 calc R U . . .
H15F H 0.483180 0.567902 0.489295 0.077 Uiso 1 1 calc R U . . .
C15B C 0.7747(2) 0.7091(5) 0.5950(5) 0.028(2) Uani 1 1 d . . . . .
H15G H 0.785381 0.688787 0.559194 0.043 Uiso 1 1 calc R U . . .
H15H H 0.788480 0.733108 0.624090 0.043 Uiso 1 1 calc R U . . .
H15I H 0.760179 0.743706 0.578940 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5918(2) 0.1693(5) 0.6817(5) 0.034(3) Uani 1 1 d . . . . .
C16A C 0.5355(2) 0.6949(5) 0.4810(5) 0.042(3) Uani 1 1 d . . . . .
C16B C 0.7709(2) 0.5790(5) 0.6391(4) 0.024(2) Uani 1 1 d . . . . .
C17 C 0.5746(2) 0.1081(5) 0.6499(6) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.588124 0.068898 0.640147 0.072 Uiso 1 1 calc R U . . .
H17B H 0.565346 0.125395 0.610410 0.072 Uiso 1 1 calc R U . . .
H17C H 0.559521 0.090906 0.678715 0.072 Uiso 1 1 calc R U . . .
C17A C 0.5296(3) 0.7430(6) 0.4234(7) 0.076(4) Uani 1 1 d . . . . .
H17D H 0.548067 0.752531 0.401768 0.114 Uiso 1 1 calc R U . . .
H17E H 0.521054 0.788331 0.437581 0.114 Uiso 1 1 calc R U . . .
H17F H 0.515865 0.719121 0.394016 0.114 Uiso 1 1 calc R U . . .
C17B C 0.8015(2) 0.5534(5) 0.6243(5) 0.038(3) Uani 1 1 d . . . . .
H17G H 0.800556 0.504474 0.607616 0.057 Uiso 1 1 calc R U . . .
H17H H 0.813674 0.554195 0.663168 0.057 Uiso 1 1 calc R U . . .
H17I H 0.810167 0.584936 0.592398 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5807(2) 0.2412(5) 0.6863(5) 0.035(3) Uani 1 1 d . . . . .
C18A C 0.5576(2) 0.7064(5) 0.5278(6) 0.049(3) Uani 1 1 d . . . . .
C18B C 0.7500(2) 0.5409(5) 0.6790(4) 0.025(2) Uani 1 1 d . . . . .
C19 C 0.5521(2) 0.2665(6) 0.6570(6) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.552720 0.318444 0.651096 0.082 Uiso 1 1 calc R U . . .
H19B H 0.535887 0.254156 0.685067 0.082 Uiso 1 1 calc R U . . .
H19C H 0.549000 0.243165 0.615610 0.082 Uiso 1 1 calc R U . . .
C19A C 0.5804(3) 0.7644(6) 0.5262(7) 0.073(4) Uani 1 1 d . . . . .
H19D H 0.597782 0.749378 0.550820 0.110 Uiso 1 1 calc R U . . .
H19E H 0.572419 0.808314 0.544591 0.110 Uiso 1 1 calc R U . . .
H19F H 0.585896 0.773418 0.482009 0.110 Uiso 1 1 calc R U . . .
C19B C 0.7543(2) 0.4669(5) 0.7023(5) 0.038(3) Uani 1 1 d . . . . .
H19G H 0.735287 0.446162 0.712927 0.057 Uiso 1 1 calc R U . . .
H19H H 0.767089 0.467495 0.740293 0.057 Uiso 1 1 calc R U . . .
H19I H 0.763468 0.438129 0.669086 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6004(2) 0.2818(5) 0.7228(5) 0.038(3) Uani 1 1 d . . . . .
C20A C 0.5546(2) 0.6569(5) 0.5762(6) 0.041(3) Uani 1 1 d . . . . .
C20B C 0.72577(19) 0.5855(5) 0.6900(4) 0.025(2) Uani 1 1 d . . . . .
C21 C 0.5962(2) 0.3552(5) 0.7485(5) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.615443 0.377826 0.755367 0.063 Uiso 1 1 calc R U . . .
H21B H 0.585931 0.352597 0.788939 0.063 Uiso 1 1 calc R U . . .
H21C H 0.584637 0.383675 0.718016 0.063 Uiso 1 1 calc R U . . .
C21A C 0.5710(2) 0.6570(7) 0.6387(6) 0.058(4) Uani 1 1 d . . . . .
H21D H 0.571833 0.608122 0.655620 0.087 Uiso 1 1 calc R U . . .
H21E H 0.560820 0.687955 0.668862 0.087 Uiso 1 1 calc R U . . .
H21F H 0.590936 0.674816 0.632569 0.087 Uiso 1 1 calc R U . . .
C21B C 0.7013(2) 0.5719(5) 0.7345(4) 0.034(2) Uani 1 1 d . . . . .
H21G H 0.683597 0.596442 0.719058 0.051 Uiso 1 1 calc R U . . .
H21H H 0.706751 0.589945 0.776871 0.051 Uiso 1 1 calc R U . . .
H21I H 0.697592 0.520363 0.736871 0.051 Uiso 1 1 calc R U . . .
Cl3S Cl 0.63289(7) 0.29355(14) 0.23724(15) 0.0561(8) Uani 1 1 d . . . . .
Cl4S Cl 0.62283(6) 0.46154(13) 0.23249(14) 0.0413(7) Uani 1 1 d . . . . .
C7S C 0.6391(2) 0.3462(5) 0.3045(5) 0.035(3) Uani 1 1 d . . . . .
C8S C 0.6489(2) 0.3141(6) 0.3603(6) 0.040(3) Uani 1 1 d . . . . .
H8S H 0.651664 0.263776 0.362421 0.048 Uiso 1 1 calc R U . . .
C9S C 0.6547(2) 0.3565(7) 0.4130(6) 0.051(3) Uani 1 1 d . . . . .
H9S H 0.661709 0.334831 0.451231 0.061 Uiso 1 1 calc R U . . .
C10S C 0.6505(2) 0.4291(6) 0.4112(6) 0.049(3) Uani 1 1 d . . . . .
H10S H 0.654513 0.457506 0.447784 0.059 Uiso 1 1 calc R U . . .
C11S C 0.6404(2) 0.4607(6) 0.3554(5) 0.038(3) Uani 1 1 d . . . . .
H11S H 0.637457 0.510992 0.353896 0.045 Uiso 1 1 calc R U . . .
C12S C 0.63448(19) 0.4201(5) 0.3025(5) 0.029(2) Uani 1 1 d . . . . .
Cl7S Cl 0.61601(13) 0.8839(3) 0.3864(3) 0.097(3) Uani 0.744(11) 1 d . . . A 1
Cl8S Cl 0.59361(10) 0.9785(2) 0.5042(2) 0.0842(17) Uani 0.836(6) 1 d . . P A 1
C19S C 0.6187(4) 0.9116(8) 0.5035(10) 0.077(4) Uani 0.836(6) 1 d . . P A 1
C20S C 0.6310(4) 0.8937(10) 0.5639(12) 0.102(6) Uani 0.836(6) 1 d . . P A 1
H20S H 0.625617 0.924154 0.597895 0.122 Uiso 0.836(6) 1 calc R U P A 1
C21S C 0.6507(4) 0.8346(10) 0.5811(9) 0.082(5) Uani 0.836(6) 1 d . . P A 1
H21S H 0.656567 0.822588 0.623366 0.099 Uiso 0.836(6) 1 calc R U P A 1
C22S C 0.6598(4) 0.7984(10) 0.5267(9) 0.083(5) Uani 0.836(6) 1 d . . P A 1
H22S H 0.673982 0.761398 0.531173 0.100 Uiso 0.836(6) 1 calc R U P A 1
C23S C 0.6488(3) 0.8147(8) 0.4661(8) 0.056(4) Uani 0.836(6) 1 d . . P A 1
H23S H 0.655319 0.787841 0.430722 0.067 Uiso 0.836(6) 1 calc R U P A 1
C24S C 0.6299(4) 0.8650(10) 0.4569(11) 0.091(5) Uani 0.836(6) 1 d . . P A 1
Cl1S Cl 0.77526(6) 0.21698(12) 0.27060(12) 0.0369(6) Uani 1 1 d . . . . .
Cl2S Cl 0.72124(6) 0.21832(13) 0.36320(15) 0.0482(8) Uani 1 1 d . . . . .
C1S C 0.76546(19) 0.2944(5) 0.3117(4) 0.022(2) Uani 1 1 d . . . . .
C2S C 0.7825(2) 0.3548(5) 0.3039(5) 0.031(2) Uani 1 1 d . . . . .
H2S H 0.798997 0.353959 0.276933 0.037 Uiso 1 1 calc R U . . .
C3S C 0.7750(2) 0.4170(5) 0.3362(5) 0.037(3) Uani 1 1 d . . . . .
H3S H 0.786159 0.459363 0.330304 0.045 Uiso 1 1 calc R U . . .
C4S C 0.7517(2) 0.4172(5) 0.3763(5) 0.035(3) Uani 1 1 d . . . . .
H4S H 0.746880 0.459985 0.398237 0.042 Uiso 1 1 calc R U . . .
C5S C 0.7353(2) 0.3570(5) 0.3855(5) 0.032(2) Uani 1 1 d . . . . .
H5S H 0.719554 0.357313 0.414522 0.039 Uiso 1 1 calc R U . . .
C6S C 0.7421(2) 0.2948(5) 0.3515(5) 0.030(2) Uani 1 1 d . . . . .
Cl5S Cl 0.66264(9) 0.08258(18) 0.23681(19) 0.0743(13) Uani 0.942(5) 1 d . . P B
1
Cl6S Cl 0.59466(12) 0.1069(3) 0.2072(3) 0.137(2) Uani 0.942(5) 1 d . . P B 1
C13S C 0.6390(3) 0.1050(5) 0.2958(7) 0.050(3) Uani 0.942(5) 1 d . . P B 1
C14S C 0.6488(3) 0.1127(5) 0.3559(7) 0.051(3) Uani 0.942(5) 1 d . . P B 1
H14S H 0.668972 0.104914 0.365775 0.061 Uiso 0.942(5) 1 calc R U P B 1
C15S C 0.6296(3) 0.1321(6) 0.4043(7) 0.060(4) Uani 0.942(5) 1 d . . P B 1
H15S H 0.636872 0.136779 0.446652 0.072 Uiso 0.942(5) 1 calc R U P B 1
C16S C 0.6007(3) 0.1442(8) 0.3918(10) 0.086(6) Uani 0.942(5) 1 d . . P B 1
H16S H 0.587944 0.158929 0.424531 0.104 Uiso 0.942(5) 1 calc R U P B 1
C17S C 0.5908(4) 0.1351(8) 0.3327(10) 0.092(5) Uani 0.942(5) 1 d . . P B 1
H17S H 0.570448 0.141612 0.324065 0.110 Uiso 0.942(5) 1 calc R U P B 1
C18S C 0.6091(3) 0.1162(7) 0.2826(8) 0.074(4) Uani 0.942(5) 1 d . . P B 1


_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 S1 2.365(3) . ?
Ir1 N1 2.095(6) . ?
Ir1 C11 2.035(9) . ?
Ir1 C12 2.192(10) . ?
Ir1 C14 2.199(10) . ?
Ir1 C16 2.157(9) . ?
Ir1 C18 2.240(9) . ?
Ir1 C20 2.255(9) . ?
Ir2 S2 2.371(3) . ?
Ir2 N2 2.102(7) . ?
Ir2 C11A 2.027(11) . ?
Ir2 C12A 2.201(9) . ?
Ir2 C14A 2.203(9) . ?
Ir2 C16A 2.162(10) . ?
Ir2 C18A 2.233(10) . ?
Ir2 C20A 2.248(11) . ?
Ir3 S3 2.360(2) . ?
Ir3 N3 2.095(7) . ?
Ir3 C11B 2.041(9) . ?
Ir3 C12B 2.193(9) . ?
Ir3 C14B 2.203(8) . ?
Ir3 C16B 2.159(9) . ?
Ir3 C18B 2.240(9) . ?
Ir3 C20B 2.266(9) . ?
S1 C3A 1.735(9) . ?
S2 C3B 1.749(9) . ?
S3 C3 1.748(9) . ?
N1 C1 1.348(10) . ?
N1 C5 1.369(11) . ?
N2 C1A 1.334(11) . ?
N2 C5A 1.385(11) . ?
N3 C1B 1.335(11) . ?
N3 C5B 1.382(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(12) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.363(12) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.386(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.398(13) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.383(13) . ?
C3 C4 1.386(11) . ?
C3A C4A 1.414(13) . ?
C3B C4B 1.425(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(11) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.372(12) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.376(12) . ?
C5 C6 1.470(12) . ?
C5A C6A 1.460(13) . ?
C5B C6B 1.456(12) . ?
C6 C7 1.406(12) . ?
C6 C11 1.409(12) . ?
C6A C7A 1.408(14) . ?
C6A C11A 1.422(13) . ?
C6B C7B 1.407(12) . ?
C6B C11B 1.433(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(12) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.397(14) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.375(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(13) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.365(15) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.386(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(12) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.369(15) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.390(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.397(14) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.392(11) . ?
C12 C13 1.500(14) . ?
C12 C14 1.418(13) . ?
C12 C20 1.463(13) . ?
C12A C13A 1.519(13) . ?
C12A C14A 1.426(14) . ?
C12A C20A 1.414(13) . ?
C12B C13B 1.511(12) . ?
C12B C14B 1.436(12) . ?
C12B C20B 1.442(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C13B H13G 0.9800 . ?
C13B H13H 0.9800 . ?
C13B H13I 0.9800 . ?
C14 C15 1.494(13) . ?
C14 C16 1.416(14) . ?
C14A C15A 1.495(14) . ?
C14A C16A 1.426(14) . ?
C14B C15B 1.484(12) . ?
C14B C16B 1.457(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C16 C17 1.531(14) . ?
C16 C18 1.441(13) . ?
C16A C17A 1.529(15) . ?
C16A C18A 1.411(15) . ?
C16B C17B 1.510(12) . ?
C16B C18B 1.465(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C18 C19 1.509(14) . ?
C18 C20 1.394(14) . ?
C18A C19A 1.503(14) . ?
C18A C20A 1.383(15) . ?
C18B C19B 1.479(12) . ?
C18B C20B 1.407(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20 C21 1.488(13) . ?
C20A C21A 1.502(15) . ?
C20B C21B 1.488(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
Cl3S C7S 1.742(11) . ?
Cl4S C12S 1.738(10) . ?
C7S C8S 1.385(14) . ?
C7S C12S 1.399(13) . ?
C8S H8S 0.9500 . ?
C8S C9S 1.383(15) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.372(15) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.384(15) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.370(13) . ?
Cl7S C24S 1.64(2) . ?
Cl8S C19S 1.695(18) . ?
C19S C20S 1.42(3) . ?
C19S C24S 1.41(2) . ?
C20S H20S 0.9500 . ?
C20S C21S 1.47(2) . ?
C21S H21S 0.9500 . ?
C21S C22S 1.40(2) . ?
C22S H22S 0.9500 . ?
C22S C23S 1.40(2) . ?
C23S H23S 0.9500 . ?
C23S C24S 1.28(2) . ?
Cl1S C1S 1.747(9) . ?
Cl2S C6S 1.736(9) . ?
C1S C2S 1.382(12) . ?
C1S C6S 1.366(12) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.390(13) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.368(14) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.367(13) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.402(13) . ?
Cl5S C13S 1.710(14) . ?
Cl6S C18S 1.715(15) . ?
C13S C14S 1.342(16) . ?
C13S C18S 1.399(17) . ?
C14S H14S 0.9500 . ?
C14S C15S 1.402(17) . ?
C15S H15S 0.9500 . ?
C15S C16S 1.354(18) . ?
C16S H16S 0.9500 . ?
C16S C17S 1.32(2) . ?
C17S H17S 0.9500 . ?
C17S C18S 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 S1 87.8(2) . . ?
N1 Ir1 C12 102.4(3) . . ?
N1 Ir1 C14 129.5(3) . . ?
N1 Ir1 C16 165.4(3) . . ?
N1 Ir1 C18 137.5(3) . . ?
N1 Ir1 C20 106.6(3) . . ?
C11 Ir1 S1 82.1(3) . . ?
C11 Ir1 N1 78.4(3) . . ?
C11 Ir1 C12 120.6(3) . . ?
C11 Ir1 C14 96.9(4) . . ?
C11 Ir1 C16 107.7(3) . . ?
C11 Ir1 C18 144.1(4) . . ?
C11 Ir1 C20 158.7(4) . . ?
C12 Ir1 S1 156.4(2) . . ?
C12 Ir1 C14 37.7(3) . . ?
C12 Ir1 C18 62.2(4) . . ?
C12 Ir1 C20 38.4(4) . . ?
C14 Ir1 S1 142.0(3) . . ?
C14 Ir1 C18 63.1(4) . . ?
C14 Ir1 C20 63.6(4) . . ?
C16 Ir1 S1 106.0(3) . . ?
C16 Ir1 C12 63.0(4) . . ?
C16 Ir1 C14 37.9(4) . . ?
C16 Ir1 C18 38.2(3) . . ?
C16 Ir1 C20 63.0(4) . . ?
C18 Ir1 S1 95.9(3) . . ?
C18 Ir1 C20 36.1(4) . . ?
C20 Ir1 S1 118.4(3) . . ?
N2 Ir2 S2 91.0(2) . . ?
N2 Ir2 C12A 101.5(3) . . ?
N2 Ir2 C14A 126.5(3) . . ?
N2 Ir2 C16A 163.6(4) . . ?
N2 Ir2 C18A 140.4(4) . . ?
N2 Ir2 C20A 108.3(3) . . ?
C11A Ir2 S2 80.3(2) . . ?
C11A Ir2 N2 78.5(3) . . ?
C11A Ir2 C12A 125.2(4) . . ?
C11A Ir2 C14A 98.7(4) . . ?
C11A Ir2 C16A 106.5(4) . . ?
C11A Ir2 C18A 141.1(4) . . ?
C11A Ir2 C20A 161.1(3) . . ?
C12A Ir2 S2 153.1(3) . . ?
C12A Ir2 C14A 37.8(4) . . ?
C12A Ir2 C18A 61.0(4) . . ?
C12A Ir2 C20A 37.1(3) . . ?
C14A Ir2 S2 141.9(3) . . ?
C14A Ir2 C18A 62.5(4) . . ?
C14A Ir2 C20A 62.9(4) . . ?
C16A Ir2 S2 105.1(3) . . ?
C16A Ir2 C12A 62.6(4) . . ?
C16A Ir2 C14A 38.1(4) . . ?
C16A Ir2 C18A 37.4(4) . . ?
C16A Ir2 C20A 62.2(4) . . ?
C18A Ir2 S2 94.3(3) . . ?
C18A Ir2 C20A 36.0(4) . . ?
C20A Ir2 S2 116.4(3) . . ?
N3 Ir3 S3 90.15(19) . . ?
N3 Ir3 C12B 100.6(3) . . ?
N3 Ir3 C14B 126.3(3) . . ?
N3 Ir3 C16B 164.4(3) . . ?
N3 Ir3 C18B 139.5(3) . . ?
N3 Ir3 C20B 107.4(3) . . ?
C11B Ir3 S3 80.2(2) . . ?
C11B Ir3 N3 78.9(3) . . ?
C11B Ir3 C12B 123.7(3) . . ?
C11B Ir3 C14B 97.5(3) . . ?
C11B Ir3 C16B 105.4(3) . . ?
C11B Ir3 C18B 141.6(3) . . ?
C11B Ir3 C20B 160.4(3) . . ?
C12B Ir3 S3 155.1(3) . . ?
C12B Ir3 C14B 38.1(3) . . ?
C12B Ir3 C18B 62.4(3) . . ?
C12B Ir3 C20B 37.7(3) . . ?
C14B Ir3 S3 142.7(2) . . ?
C14B Ir3 C18B 63.8(3) . . ?
C14B Ir3 C20B 63.6(3) . . ?
C16B Ir3 S3 105.3(2) . . ?
C16B Ir3 C12B 64.4(3) . . ?
C16B Ir3 C14B 39.0(3) . . ?
C16B Ir3 C18B 38.8(3) . . ?
C16B Ir3 C20B 63.8(3) . . ?
C18B Ir3 S3 95.0(2) . . ?
C18B Ir3 C20B 36.4(3) . . ?
C20B Ir3 S3 117.6(2) . . ?
C3A S1 Ir1 112.6(4) . . ?
C3B S2 Ir2 112.5(4) . . ?
C3 S3 Ir3 113.3(3) . . ?
C1 N1 Ir1 126.0(6) . . ?
C1 N1 C5 117.6(7) . . ?
C5 N1 Ir1 116.3(5) . . ?
C1A N2 Ir2 126.1(6) . . ?
C1A N2 C5A 117.4(8) . . ?
C5A N2 Ir2 116.4(6) . . ?
C1B N3 Ir3 125.3(6) . . ?
C1B N3 C5B 118.4(8) . . ?
C5B N3 Ir3 116.3(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(8) . . ?
C2 C1 H1 118.2 . . ?
N2 C1A H1A 118.2 . . ?
N2 C1A C2A 123.7(9) . . ?
C2A C1A H1A 118.2 . . ?
N3 C1B H1B 118.3 . . ?
N3 C1B C2B 123.4(9) . . ?
C2B C1B H1B 118.3 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(8) . . ?
C3 C2 H2 120.1 . . ?
C1A C2A H2A 119.5 . . ?
C1A C2A C3A 121.1(9) . . ?
C3A C2A H2A 119.5 . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B C1B 119.3(9) . . ?
C3B C2B H2B 120.3 . . ?
C2 C3 S3 125.9(7) . . ?
C4 C3 S3 117.3(7) . . ?
C4 C3 C2 116.8(8) . . ?
C2A C3A S1 126.4(8) . . ?
C2A C3A C4A 115.2(8) . . ?
C4A C3A S1 118.4(7) . . ?
C2B C3B S2 125.9(7) . . ?
C2B C3B C4B 117.8(8) . . ?
C4B C3B S2 116.3(8) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(8) . . ?
C5 C4 H4 119.4 . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A C3A 121.6(9) . . ?
C5A C4A H4A 119.2 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.9(9) . . ?
C5B C4B H4B 120.1 . . ?
N1 C5 C4 120.7(8) . . ?
N1 C5 C6 113.5(7) . . ?
C4 C5 C6 125.9(8) . . ?
N2 C5A C6A 113.3(8) . . ?
C4A C5A N2 121.0(9) . . ?
C4A C5A C6A 125.6(9) . . ?
N3 C5B C6B 114.0(8) . . ?
C4B C5B N3 121.2(8) . . ?
C4B C5B C6B 124.8(9) . . ?
C7 C6 C5 123.3(8) . . ?
C7 C6 C11 121.8(8) . . ?
C11 C6 C5 114.9(8) . . ?
C7A C6A C5A 123.0(9) . . ?
C7A C6A C11A 121.9(10) . . ?
C11A C6A C5A 115.1(9) . . ?
C7B C6B C5B 124.6(8) . . ?
C7B C6B C11B 120.2(8) . . ?
C11B C6B C5B 115.2(8) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(9) . . ?
C8 C7 H7 119.8 . . ?
C6A C7A H7A 120.6 . . ?
C8A C7A C6A 118.9(10) . . ?
C8A C7A H7A 120.6 . . ?
C6B C7B H7B 119.9 . . ?
C8B C7B C6B 120.1(9) . . ?
C8B C7B H7B 119.9 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.3(9) . . ?
C9 C8 H8 120.8 . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A C7A 120.5(11) . . ?
C9A C8A H8A 119.7 . . ?
C7B C8B H8B 119.8 . . ?
C7B C8B C9B 120.3(9) . . ?
C9B C8B H8B 119.8 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(9) . . ?
C10 C9 H9 119.1 . . ?
C8A C9A H9A 120.2 . . ?
C8A C9A C10A 119.5(11) . . ?
C10A C9A H9A 120.2 . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B C8B 120.3(9) . . ?
C10B C9B H9B 119.8 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(9) . . ?
C11 C10 H10 119.0 . . ?
C9A C10A H10A 117.8 . . ?
C9A C10A C11A 124.5(11) . . ?
C11A C10A H10A 117.8 . . ?
C9B C10B H10B 119.2 . . ?
C9B C10B C11B 121.5(9) . . ?
C11B C10B H10B 119.2 . . ?
C6 C11 Ir1 116.2(6) . . ?
C10 C11 Ir1 128.0(6) . . ?
C10 C11 C6 115.8(8) . . ?
C6A C11A Ir2 116.4(7) . . ?
C10A C11A Ir2 128.8(8) . . ?
C10A C11A C6A 114.7(10) . . ?
C6B C11B Ir3 115.4(6) . . ?
C10B C11B Ir3 127.0(7) . . ?
C10B C11B C6B 117.5(9) . . ?
C13 C12 Ir1 126.5(7) . . ?
C14 C12 Ir1 71.4(6) . . ?
C14 C12 C13 128.0(9) . . ?
C14 C12 C20 109.2(8) . . ?
C20 C12 Ir1 73.1(6) . . ?
C20 C12 C13 122.5(9) . . ?
C13A C12A Ir2 126.7(7) . . ?
C14A C12A Ir2 71.2(5) . . ?
C14A C12A C13A 125.3(9) . . ?
C20A C12A Ir2 73.3(6) . . ?
C20A C12A C13A 124.8(10) . . ?
C20A C12A C14A 109.6(9) . . ?
C13B C12B Ir3 125.6(7) . . ?
C14B C12B Ir3 71.3(5) . . ?
C14B C12B C13B 125.4(8) . . ?
C14B C12B C20B 109.7(8) . . ?
C20B C12B Ir3 73.9(5) . . ?
C20B C12B C13B 124.6(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13H 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12 C14 Ir1 70.9(5) . . ?
C12 C14 C15 128.6(10) . . ?
C15 C14 Ir1 127.0(7) . . ?
C16 C14 Ir1 69.4(5) . . ?
C16 C14 C12 106.6(8) . . ?
C16 C14 C15 124.7(9) . . ?
C12A C14A Ir2 71.0(5) . . ?
C12A C14A C15A 127.6(9) . . ?
C15A C14A Ir2 126.9(7) . . ?
C16A C14A Ir2 69.4(6) . . ?
C16A C14A C12A 105.4(9) . . ?
C16A C14A C15A 126.9(10) . . ?
C12B C14B Ir3 70.5(5) . . ?
C12B C14B C15B 128.5(8) . . ?
C12B C14B C16B 106.5(8) . . ?
C15B C14B Ir3 124.7(7) . . ?
C16B C14B Ir3 68.9(5) . . ?
C16B C14B C15B 125.0(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14B C15B H15G 109.5 . . ?
C14B C15B H15H 109.5 . . ?
C14B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C14 C16 Ir1 72.6(5) . . ?
C14 C16 C17 127.1(9) . . ?
C14 C16 C18 108.8(9) . . ?
C17 C16 Ir1 127.1(7) . . ?
C18 C16 Ir1 74.0(5) . . ?
C18 C16 C17 123.4(10) . . ?
C14A C16A Ir2 72.5(5) . . ?
C14A C16A C17A 125.6(11) . . ?
C17A C16A Ir2 127.5(8) . . ?
C18A C16A Ir2 74.0(6) . . ?
C18A C16A C14A 108.4(10) . . ?
C18A C16A C17A 125.2(11) . . ?
C14B C16B Ir3 72.1(5) . . ?
C14B C16B C17B 126.5(8) . . ?
C14B C16B C18B 107.0(8) . . ?
C17B C16B Ir3 130.0(6) . . ?
C18B C16B Ir3 73.6(5) . . ?
C18B C16B C17B 125.1(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16B C17B H17G 109.5 . . ?
C16B C17B H17H 109.5 . . ?
C16B C17B H17I 109.5 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C16 C18 Ir1 67.8(5) . . ?
C16 C18 C19 124.4(10) . . ?
C19 C18 Ir1 126.4(8) . . ?
C20 C18 Ir1 72.5(5) . . ?
C20 C18 C16 108.8(9) . . ?
C20 C18 C19 126.7(10) . . ?
C16A C18A Ir2 68.6(6) . . ?
C16A C18A C19A 125.4(11) . . ?
C19A C18A Ir2 126.2(8) . . ?
C20A C18A Ir2 72.6(6) . . ?
C20A C18A C16A 109.3(9) . . ?
C20A C18A C19A 125.3(12) . . ?
C16B C18B Ir3 67.6(5) . . ?
C16B C18B C19B 124.1(9) . . ?
C19B C18B Ir3 124.9(6) . . ?
C20B C18B Ir3 72.8(5) . . ?
C20B C18B C16B 109.1(8) . . ?
C20B C18B C19B 126.8(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18B C19B H19G 109.5 . . ?
C18B C19B H19H 109.5 . . ?
C18B C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C12 C20 Ir1 68.5(5) . . ?
C12 C20 C21 124.4(10) . . ?
C18 C20 Ir1 71.3(6) . . ?
C18 C20 C12 106.4(8) . . ?
C18 C20 C21 128.1(10) . . ?
C21 C20 Ir1 133.9(7) . . ?
C12A C20A Ir2 69.7(6) . . ?
C12A C20A C21A 125.8(10) . . ?
C18A C20A Ir2 71.4(7) . . ?
C18A C20A C12A 107.2(10) . . ?
C18A C20A C21A 126.1(10) . . ?
C21A C20A Ir2 132.8(7) . . ?
C12B C20B Ir3 68.4(5) . . ?
C12B C20B C21B 125.0(9) . . ?
C18B C20B Ir3 70.8(5) . . ?
C18B C20B C12B 107.4(8) . . ?
C18B C20B C21B 126.9(8) . . ?
C21B C20B Ir3 133.3(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20B C21B H21G 109.5 . . ?
C20B C21B H21H 109.5 . . ?
C20B C21B H21I 109.5 . . ?
H21G C21B H21H 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C8S C7S Cl3S 119.3(8) . . ?
C8S C7S C12S 120.0(10) . . ?
C12S C7S Cl3S 120.7(8) . . ?
C7S C8S H8S 120.5 . . ?
C7S C8S C9S 119.0(10) . . ?
C9S C8S H8S 120.5 . . ?
C8S C9S H9S 119.3 . . ?
C10S C9S C8S 121.3(12) . . ?
C10S C9S H9S 119.3 . . ?
C9S C10S H10S 120.3 . . ?
C9S C10S C11S 119.4(12) . . ?
C11S C10S H10S 120.3 . . ?
C10S C11S H11S 119.7 . . ?
C12S C11S C10S 120.7(10) . . ?
C12S C11S H11S 119.7 . . ?
C7S C12S Cl4S 120.6(8) . . ?
C11S C12S Cl4S 119.6(8) . . ?
C11S C12S C7S 119.7(9) . . ?
C20S C19S Cl8S 115.0(16) . . ?
C24S C19S Cl8S 135.5(18) . . ?
C24S C19S C20S 109.4(18) . . ?
C19S C20S H20S 115.5 . . ?
C19S C20S C21S 129(2) . . ?
C21S C20S H20S 115.5 . . ?
C20S C21S H21S 124.7 . . ?
C22S C21S C20S 110.6(19) . . ?
C22S C21S H21S 124.7 . . ?
C21S C22S H22S 118.8 . . ?
C23S C22S C21S 122(2) . . ?
C23S C22S H22S 118.8 . . ?
C22S C23S H23S 119.1 . . ?
C24S C23S C22S 121.7(19) . . ?
C24S C23S H23S 119.1 . . ?
C19S C24S Cl7S 110.7(15) . . ?
C23S C24S Cl7S 122.7(17) . . ?
C23S C24S C19S 127(2) . . ?
C2S C1S Cl1S 118.0(7) . . ?
C6S C1S Cl1S 121.1(7) . . ?
C6S C1S C2S 120.9(9) . . ?
C1S C2S H2S 120.6 . . ?
C1S C2S C3S 118.9(9) . . ?
C3S C2S H2S 120.6 . . ?
C2S C3S H3S 119.9 . . ?
C4S C3S C2S 120.2(9) . . ?
C4S C3S H3S 119.9 . . ?
C3S C4S H4S 119.5 . . ?
C5S C4S C3S 121.1(10) . . ?
C5S C4S H4S 119.5 . . ?
C4S C5S H5S 120.5 . . ?
C4S C5S C6S 119.1(10) . . ?
C6S C5S H5S 120.5 . . ?
C1S C6S Cl2S 121.1(8) . . ?
C1S C6S C5S 119.8(9) . . ?
C5S C6S Cl2S 119.1(8) . . ?
C14S C13S Cl5S 120.3(10) . . ?
C14S C13S C18S 118.6(14) . . ?
C18S C13S Cl5S 121.1(11) . . ?
C13S C14S H14S 119.7 . . ?
C13S C14S C15S 120.5(13) . . ?
C15S C14S H14S 119.7 . . ?
C14S C15S H15S 119.4 . . ?
C16S C15S C14S 121.3(15) . . ?
C16S C15S H15S 119.4 . . ?
C15S C16S H16S 120.8 . . ?
C17S C16S C15S 118.3(17) . . ?
C17S C16S H16S 120.8 . . ?
C16S C17S H17S 118.7 . . ?
C16S C17S C18S 122.7(16) . . ?
C18S C17S H17S 118.7 . . ?
C13S C18S Cl6S 121.6(13) . . ?
C17S C18S Cl6S 119.9(12) . . ?
C17S C18S C13S 118.6(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 S1 C3A C2A -3.8(9) . . . . ?
Ir1 S1 C3A C4A 176.5(6) . . . . ?
Ir1 N1 C1 C2 -171.8(7) . . . . ?
Ir1 N1 C5 C4 172.5(6) . . . . ?
Ir1 N1 C5 C6 -8.7(9) . . . . ?
Ir1 C12 C14 C15 122.6(11) . . . . ?
Ir1 C12 C14 C16 -60.6(7) . . . . ?
Ir1 C12 C20 C18 61.7(7) . . . . ?
Ir1 C12 C20 C21 -129.3(9) . . . . ?
Ir1 C14 C16 C17 123.7(10) . . . . ?
Ir1 C14 C16 C18 -65.7(7) . . . . ?
Ir1 C16 C18 C19 119.9(10) . . . . ?
Ir1 C16 C18 C20 -61.2(7) . . . . ?
Ir1 C18 C20 C12 -59.8(6) . . . . ?
Ir1 C18 C20 C21 131.7(11) . . . . ?
Ir2 S2 C3B C2B -12.4(9) . . . . ?
Ir2 S2 C3B C4B 166.7(6) . . . . ?
Ir2 N2 C1A C2A 177.0(7) . . . . ?
Ir2 N2 C5A C4A -178.6(6) . . . . ?
Ir2 N2 C5A C6A -2.7(9) . . . . ?
Ir2 C12A C14A C15A 122.5(10) . . . . ?
Ir2 C12A C14A C16A -61.3(7) . . . . ?
Ir2 C12A C20A C18A 62.0(8) . . . . ?
Ir2 C12A C20A C21A -128.7(10) . . . . ?
Ir2 C14A C16A C17A 124.0(11) . . . . ?
Ir2 C14A C16A C18A -65.8(8) . . . . ?
Ir2 C16A C18A C19A 119.9(11) . . . . ?
Ir2 C16A C18A C20A -61.4(8) . . . . ?
Ir2 C18A C20A C12A -60.8(7) . . . . ?
Ir2 C18A C20A C21A 129.9(10) . . . . ?
Ir3 S3 C3 C2 2.9(9) . . . . ?
Ir3 S3 C3 C4 -177.7(6) . . . . ?
Ir3 N3 C1B C2B -179.5(6) . . . . ?
Ir3 N3 C5B C4B 179.3(6) . . . . ?
Ir3 N3 C5B C6B -2.4(9) . . . . ?
Ir3 C12B C14B C15B 119.4(10) . . . . ?
Ir3 C12B C14B C16B -59.8(6) . . . . ?
Ir3 C12B C20B C18B 60.4(6) . . . . ?
Ir3 C12B C20B C21B -128.6(9) . . . . ?
Ir3 C14B C16B C17B 127.0(9) . . . . ?
Ir3 C14B C16B C18B -65.8(6) . . . . ?
Ir3 C16B C18B C19B 118.0(9) . . . . ?
Ir3 C16B C18B C20B -61.2(6) . . . . ?
Ir3 C18B C20B C12B -58.8(6) . . . . ?
Ir3 C18B C20B C21B 130.3(9) . . . . ?
S1 C3A C4A C5A 179.0(7) . . . . ?
S2 C3B C4B C5B -177.1(7) . . . . ?
S3 C3 C4 C5 -174.2(7) . . . . ?
N1 C1 C2 C3 0.5(14) . . . . ?
N1 C5 C6 C7 -176.3(8) . . . . ?
N1 C5 C6 C11 4.1(11) . . . . ?
N2 C1A C2A C3A 0.4(14) . . . . ?
N2 C5A C6A C7A -179.8(8) . . . . ?
N2 C5A C6A C11A -1.3(11) . . . . ?
N3 C1B C2B C3B 0.5(13) . . . . ?
N3 C5B C6B C7B 179.0(7) . . . . ?
N3 C5B C6B C11B -0.1(10) . . . . ?
C1 N1 C5 C4 -3.7(12) . . . . ?
C1 N1 C5 C6 175.1(7) . . . . ?
C1 C2 C3 S3 174.4(7) . . . . ?
C1 C2 C3 C4 -5.1(13) . . . . ?
C1A N2 C5A C4A -2.0(12) . . . . ?
C1A N2 C5A C6A 173.9(8) . . . . ?
C1A C2A C3A S1 179.8(7) . . . . ?
C1A C2A C3A C4A -0.4(13) . . . . ?
C1B N3 C5B C4B -1.5(12) . . . . ?
C1B N3 C5B C6B 176.9(7) . . . . ?
C1B C2B C3B S2 176.8(7) . . . . ?
C1B C2B C3B C4B -2.2(13) . . . . ?
C2 C3 C4 C5 5.3(13) . . . . ?
C2A C3A C4A C5A -0.7(12) . . . . ?
C2B C3B C4B C5B 2.1(13) . . . . ?
C3 C4 C5 N1 -1.0(13) . . . . ?
C3 C4 C5 C6 -179.6(8) . . . . ?
C3A C4A C5A N2 2.0(13) . . . . ?
C3A C4A C5A C6A -173.3(8) . . . . ?
C3B C4B C5B N3 -0.2(12) . . . . ?
C3B C4B C5B C6B -178.4(8) . . . . ?
C4 C5 C6 C7 2.4(14) . . . . ?
C4 C5 C6 C11 -177.2(8) . . . . ?
C4A C5A C6A C7A -4.1(14) . . . . ?
C4A C5A C6A C11A 174.4(8) . . . . ?
C4B C5B C6B C7B -2.6(13) . . . . ?
C4B C5B C6B C11B 178.3(8) . . . . ?
C5 N1 C1 C2 4.0(13) . . . . ?
C5 C6 C7 C8 178.2(9) . . . . ?
C5 C6 C11 Ir1 2.5(10) . . . . ?
C5 C6 C11 C10 179.4(8) . . . . ?
C5A N2 C1A C2A 0.8(13) . . . . ?
C5A C6A C7A C8A 178.9(9) . . . . ?
C5A C6A C11A Ir2 4.8(10) . . . . ?
C5A C6A C11A C10A -178.7(8) . . . . ?
C5B N3 C1B C2B 1.3(12) . . . . ?
C5B C6B C7B C8B 179.6(8) . . . . ?
C5B C6B C11B Ir3 2.5(9) . . . . ?
C5B C6B C11B C10B 179.2(7) . . . . ?
C6 C7 C8 C9 2.3(15) . . . . ?
C6A C7A C8A C9A -2.0(15) . . . . ?
C6B C7B C8B C9B 1.1(13) . . . . ?
C7 C6 C11 Ir1 -177.1(7) . . . . ?
C7 C6 C11 C10 -0.2(13) . . . . ?
C7 C8 C9 C10 0.2(16) . . . . ?
C7A C6A C11A Ir2 -176.6(7) . . . . ?
C7A C6A C11A C10A -0.1(13) . . . . ?
C7A C8A C9A C10A 3.3(15) . . . . ?
C7B C6B C11B Ir3 -176.6(6) . . . . ?
C7B C6B C11B C10B 0.1(12) . . . . ?
C7B C8B C9B C10B 0.4(13) . . . . ?
C8 C9 C10 C11 -2.7(16) . . . . ?
C8A C9A C10A C11A -3.1(15) . . . . ?
C8B C9B C10B C11B -1.7(13) . . . . ?
C9 C10 C11 Ir1 179.1(8) . . . . ?
C9 C10 C11 C6 2.6(14) . . . . ?
C9A C10A C11A Ir2 177.4(7) . . . . ?
C9A C10A C11A C6A 1.4(13) . . . . ?
C9B C10B C11B Ir3 177.7(6) . . . . ?
C9B C10B C11B C6B 1.4(12) . . . . ?
C11 C6 C7 C8 -2.3(14) . . . . ?
C11A C6A C7A C8A 0.4(14) . . . . ?
C11B C6B C7B C8B -1.3(12) . . . . ?
C12 C14 C16 Ir1 61.5(7) . . . . ?
C12 C14 C16 C17 -174.8(9) . . . . ?
C12 C14 C16 C18 -4.2(11) . . . . ?
C12A C14A C16A Ir2 62.4(6) . . . . ?
C12A C14A C16A C17A -173.6(10) . . . . ?
C12A C14A C16A C18A -3.4(11) . . . . ?
C12B C14B C16B Ir3 60.9(6) . . . . ?
C12B C14B C16B C17B -172.2(9) . . . . ?
C12B C14B C16B C18B -4.9(10) . . . . ?
C13 C12 C14 Ir1 -122.3(10) . . . . ?
C13 C12 C14 C15 0.3(17) . . . . ?
C13 C12 C14 C16 177.1(10) . . . . ?
C13 C12 C20 Ir1 123.0(9) . . . . ?
C13 C12 C20 C18 -175.3(9) . . . . ?
C13 C12 C20 C21 -6.3(15) . . . . ?
C13A C12A C14A Ir2 -122.2(9) . . . . ?
C13A C12A C14A C15A 0.3(16) . . . . ?
C13A C12A C14A C16A 176.5(9) . . . . ?
C13A C12A C20A Ir2 123.4(9) . . . . ?
C13A C12A C20A C18A -174.6(9) . . . . ?
C13A C12A C20A C21A -5.3(16) . . . . ?
C13B C12B C14B Ir3 -120.9(9) . . . . ?
C13B C12B C14B C15B -1.5(16) . . . . ?
C13B C12B C14B C16B 179.3(9) . . . . ?
C13B C12B C20B Ir3 122.5(9) . . . . ?
C13B C12B C20B C18B -177.1(9) . . . . ?
C13B C12B C20B C21B -6.1(14) . . . . ?
C14 C12 C20 Ir1 -62.7(7) . . . . ?
C14 C12 C20 C18 -1.1(11) . . . . ?
C14 C12 C20 C21 168.0(9) . . . . ?
C14 C16 C18 Ir1 64.8(7) . . . . ?
C14 C16 C18 C19 -175.3(9) . . . . ?
C14 C16 C18 C20 3.6(11) . . . . ?
C14A C12A C20A Ir2 -62.3(7) . . . . ?
C14A C12A C20A C18A -0.3(11) . . . . ?
C14A C12A C20A C21A 169.0(9) . . . . ?
C14A C16A C18A Ir2 64.8(7) . . . . ?
C14A C16A C18A C19A -175.3(10) . . . . ?
C14A C16A C18A C20A 3.4(12) . . . . ?
C14B C12B C20B Ir3 -62.8(6) . . . . ?
C14B C12B C20B C18B -2.4(10) . . . . ?
C14B C12B C20B C21B 168.7(8) . . . . ?
C14B C16B C18B Ir3 64.8(6) . . . . ?
C14B C16B C18B C19B -177.2(8) . . . . ?
C14B C16B C18B C20B 3.6(10) . . . . ?
C15 C14 C16 Ir1 -121.5(10) . . . . ?
C15 C14 C16 C17 2.2(17) . . . . ?
C15 C14 C16 C18 172.8(9) . . . . ?
C15A C14A C16A Ir2 -121.3(10) . . . . ?
C15A C14A C16A C17A 2.6(17) . . . . ?
C15A C14A C16A C18A 172.9(10) . . . . ?
C15B C14B C16B Ir3 -118.4(9) . . . . ?
C15B C14B C16B C17B 8.6(15) . . . . ?
C15B C14B C16B C18B 175.8(8) . . . . ?
C16 C18 C20 Ir1 58.3(7) . . . . ?
C16 C18 C20 C12 -1.5(11) . . . . ?
C16 C18 C20 C21 -170.1(9) . . . . ?
C16A C18A C20A Ir2 58.9(8) . . . . ?
C16A C18A C20A C12A -1.9(12) . . . . ?
C16A C18A C20A C21A -171.1(10) . . . . ?
C16B C18B C20B Ir3 58.0(6) . . . . ?
C16B C18B C20B C12B -0.8(10) . . . . ?
C16B C18B C20B C21B -171.7(8) . . . . ?
C17 C16 C18 Ir1 -124.2(10) . . . . ?
C17 C16 C18 C19 -4.3(16) . . . . ?
C17 C16 C18 C20 174.6(9) . . . . ?
C17A C16A C18A Ir2 -124.9(12) . . . . ?
C17A C16A C18A C19A -5.0(19) . . . . ?
C17A C16A C18A C20A 173.6(10) . . . . ?
C17B C16B C18B Ir3 -127.7(9) . . . . ?
C17B C16B C18B C19B -9.8(14) . . . . ?
C17B C16B C18B C20B 171.1(8) . . . . ?
C19 C18 C20 Ir1 -122.8(11) . . . . ?
C19 C18 C20 C12 177.4(10) . . . . ?
C19 C18 C20 C21 8.9(18) . . . . ?
C19A C18A C20A Ir2 -122.4(11) . . . . ?
C19A C18A C20A C12A 176.8(10) . . . . ?
C19A C18A C20A C21A 7.5(17) . . . . ?
C19B C18B C20B Ir3 -121.1(9) . . . . ?
C19B C18B C20B C12B -180.0(9) . . . . ?
C19B C18B C20B C21B 9.2(15) . . . . ?
C20 C12 C14 Ir1 63.8(7) . . . . ?
C20 C12 C14 C15 -173.6(10) . . . . ?
C20 C12 C14 C16 3.3(11) . . . . ?
C20A C12A C14A Ir2 63.6(7) . . . . ?
C20A C12A C14A C15A -173.9(9) . . . . ?
C20A C12A C14A C16A 2.3(11) . . . . ?
C20B C12B C14B Ir3 64.4(6) . . . . ?
C20B C12B C14B C15B -176.2(9) . . . . ?
C20B C12B C14B C16B 4.6(10) . . . . ?
Cl3S C7S C8S C9S 178.1(8) . . . . ?
Cl3S C7S C12S Cl4S -0.9(11) . . . . ?
Cl3S C7S C12S C11S -178.1(7) . . . . ?
C7S C8S C9S C10S 0.9(16) . . . . ?
C8S C7S C12S Cl4S 178.8(7) . . . . ?
C8S C7S C12S C11S 1.7(14) . . . . ?
C8S C9S C10S C11S -0.2(16) . . . . ?
C9S C10S C11S C12S 0.1(16) . . . . ?
C10S C11S C12S Cl4S -178.1(8) . . . . ?
C10S C11S C12S C7S -0.9(15) . . . . ?
C12S C7S C8S C9S -1.7(15) . . . . ?
Cl8S C19S C20S C21S 173.2(14) . . . . ?
Cl8S C19S C24S Cl7S 4(2) . . . . ?
Cl8S C19S C24S C23S -177.4(13) . . . . ?
C19S C20S C21S C22S 7(2) . . . . ?
C20S C19S C24S Cl7S 179.6(12) . . . . ?
C20S C19S C24S C23S -1(2) . . . . ?
C20S C21S C22S C23S -5(2) . . . . ?
C21S C22S C23S C24S 1(2) . . . . ?
C22S C23S C24S Cl7S -178.5(12) . . . . ?
C22S C23S C24S C19S 3(3) . . . . ?
C24S C19S C20S C21S -4(2) . . . . ?
Cl1S C1S C2S C3S 180.0(7) . . . . ?
Cl1S C1S C6S Cl2S 0.4(12) . . . . ?
Cl1S C1S C6S C5S 177.9(7) . . . . ?
C1S C2S C3S C4S 1.9(15) . . . . ?
C2S C1S C6S Cl2S -178.2(7) . . . . ?
C2S C1S C6S C5S -0.7(14) . . . . ?
C2S C3S C4S C5S -0.2(15) . . . . ?
C3S C4S C5S C6S -2.0(14) . . . . ?
C4S C5S C6S Cl2S 179.9(7) . . . . ?
C4S C5S C6S C1S 2.4(14) . . . . ?
C6S C1S C2S C3S -1.5(14) . . . . ?
Cl5S C13S C14S C15S 179.1(8) . . . . ?
Cl5S C13S C18S Cl6S 0.8(15) . . . . ?
Cl5S C13S C18S C17S -179.4(11) . . . . ?
C13S C14S C15S C16S -0.6(18) . . . . ?
C14S C13S C18S Cl6S -179.5(9) . . . . ?
C14S C13S C18S C17S 0.2(19) . . . . ?
C14S C15S C16S C17S 2(2) . . . . ?
C15S C16S C17S C18S -3(3) . . . . ?
C16S C17S C18S Cl6S -178.8(13) . . . . ?
C16S C17S C18S C13S 1(2) . . . . ?
C18S C13S C14S C15S -0.6(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.775 1364.3 412.6 '6 C6H4Cl2'
2 0.169 0.078 0.280 8.0 0.0 ?
3 0.169 0.922 0.780 8.0 0.0 ?
4 0.331 0.422 0.720 8.0 0.0 ?
5 0.331 0.578 0.220 8.0 0.0 ?
6 0.500 0.000 -0.391 1364.3 412.6 '6 C6H4Cl2'
7 0.669 0.422 0.780 8.0 0.0 ?
8 0.669 0.578 0.280 8.0 0.0 ?
9 0.831 0.078 0.220 8.0 0.0 ?
10 0.831 0.922 0.720 8.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'paratone on loop'
_olex2_submission_special_instructions 'No special instructions were received'
