# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1z04x1
_database_code_depnum_ccdc_archive 'CCDC 1817403'
loop_
_audit_author_name
_audit_author_address
'Jiang Zhao' "Xi'an Jiaotong University"
_audit_update_record             
;
2018-01-16 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            IrST-0F
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Cl3 Ir N2 O6 S4'
_chemical_formula_weight         1011.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.983(2)
_cell_length_b                   12.525(2)
_cell_length_c                   14.611(2)
_cell_angle_alpha                76.766(8)
_cell_angle_beta                 68.353(9)
_cell_angle_gamma                77.376(9)
_cell_volume                     1962.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORIGIN
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0515
_exptl_absorpt_correction_T_max  0.4262
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14245
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.14
_reflns_number_total             6804
_reflns_number_gt                6052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0680P)²+1.8345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6804
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.517782(18) 0.813512(17) 0.258474(15) 0.04165(10) Uani 1 1 d . . .
C10 C 0.3662(5) 0.7532(4) 0.3506(4) 0.0389(11) Uani 1 1 d . . .
N1 N 0.5784(4) 0.7248(4) 0.3711(3) 0.0391(10) Uani 1 1 d . . .
O2 O 0.4683(4) 0.9535(4) 0.3332(4) 0.0636(12) Uani 1 1 d . . .
N2 N 0.4411(5) 0.8896(4) 0.1524(4) 0.0521(12) Uani 1 1 d . . .
O1 O 0.6867(4) 0.8714(4) 0.1695(3) 0.0601(11) Uani 1 1 d . . .
C25 C 0.5549(5) 0.6924(5) 0.1821(4) 0.0430(13) Uani 1 1 d . . .
S1 S 0.70209(14) 0.36847(13) 0.15833(11) 0.0531(4) Uani 1 1 d . . .
O5 O 0.7083(5) 0.3502(4) 0.2573(4) 0.0737(14) Uani 1 1 d . . .
C29 C 0.6172(5) 0.5823(5) 0.1959(4) 0.0423(12) Uani 1 1 d . . .
H29 H 0.6440 0.5585 0.2505 0.051 Uiso 1 1 calc R . .
C26 C 0.6390(5) 0.5093(5) 0.1301(4) 0.0444(12) Uani 1 1 d . . .
C30 C 0.8524(6) 0.3542(5) 0.0747(5) 0.0547(15) Uani 1 1 d . . .
C27 C 0.6045(6) 0.5398(6) 0.0459(5) 0.0582(16) Uani 1 1 d . . .
H27 H 0.6224 0.4903 0.0020 0.070 Uiso 1 1 calc R . .
C24 C 0.5196(5) 0.7178(5) 0.0948(4) 0.0448(12) Uani 1 1 d . . .
O6 O 0.6377(5) 0.3013(4) 0.1333(4) 0.0770(14) Uani 1 1 d . . .
C8 C 0.4936(5) 0.6808(4) 0.4501(4) 0.0382(11) Uani 1 1 d . . .
C9 C 0.3734(5) 0.6930(4) 0.4434(4) 0.0391(11) Uani 1 1 d . . .
C11 C 0.2556(5) 0.7657(5) 0.3355(5) 0.0478(13) Uani 1 1 d . . .
H11 H 0.2469 0.8032 0.2752 0.057 Uiso 1 1 calc R . .
C12 C 0.1583(5) 0.7218(5) 0.4113(5) 0.0497(14) Uani 1 1 d . . .
C13 C 0.1670(6) 0.6626(6) 0.5018(5) 0.0583(16) Uani 1 1 d . . .
H13 H 0.1007 0.6333 0.5507 0.070 Uiso 1 1 calc R . .
S4 S 0.01820(15) 0.74258(17) 0.38987(16) 0.0680(5) Uani 1 1 d . . .
C4 C 0.5415(7) 1.0207(5) 0.3217(6) 0.0653(18) Uani 1 1 d . . .
C2 C 0.7200(7) 0.9538(6) 0.1852(5) 0.0589(17) Uani 1 1 d . . .
C3 C 0.6581(8) 1.0198(7) 0.2568(7) 0.078(2) Uani 1 1 d . . .
H3 H 0.7010 1.0705 0.2619 0.094 Uiso 1 1 calc R . .
C1 C 0.8460(7) 0.9782(8) 0.1154(7) 0.091(3) Uani 1 1 d . . .
H1A H 0.9032 0.9519 0.1504 0.137 Uiso 1 1 calc R . .
H1B H 0.8437 1.0567 0.0932 0.137 Uiso 1 1 calc R . .
H1C H 0.8703 0.9413 0.0587 0.137 Uiso 1 1 calc R . .
O4 O 0.0405(5) 0.7227(5) 0.2935(5) 0.0955(19) Uani 1 1 d . . .
C14 C 0.2757(5) 0.6484(5) 0.5174(5) 0.0503(14) Uani 1 1 d . . .
H14 H 0.2840 0.6089 0.5773 0.060 Uiso 1 1 calc R . .
C6 C 0.6891(5) 0.7059(5) 0.3842(5) 0.0510(14) Uani 1 1 d . . .
H6 H 0.7573 0.7338 0.3368 0.061 Uiso 1 1 calc R . .
C22 C 0.3283(8) 1.0056(7) 0.0645(6) 0.081(2) Uani 1 1 d . . .
H22 H 0.2801 1.0698 0.0462 0.097 Uiso 1 1 calc R . .
C7 C 0.6895(6) 0.6435(6) 0.4714(5) 0.0572(16) Uani 1 1 d . . .
H7 H 0.7580 0.6206 0.4907 0.069 Uiso 1 1 calc R . .
C23 C 0.4510(6) 0.8293(5) 0.0859(4) 0.0539(15) Uani 1 1 d . . .
C28 C 0.5433(6) 0.6448(6) 0.0285(5) 0.0594(16) Uani 1 1 d . . .
H28 H 0.5180 0.6668 -0.0269 0.071 Uiso 1 1 calc R . .
C15 C -0.0375(7) 0.8860(8) 0.3884(7) 0.075(2) Uani 1 1 d . . .
C21 C 0.3717(7) 0.9904(6) 0.1399(6) 0.0686(19) Uani 1 1 d . . .
H21 H 0.3560 1.0436 0.1800 0.082 Uiso 1 1 calc R . .
O3 O -0.0658(5) 0.6849(7) 0.4760(6) 0.121(3) Uani 1 1 d . . .
C31 C 0.8773(8) 0.3266(7) -0.0182(6) 0.081(2) Uani 1 1 d . . .
H31 H 0.8146 0.3178 -0.0376 0.098 Uiso 1 1 calc R . .
S2 S 0.54794(14) 0.61056(13) 0.54369(11) 0.0512(3) Uani 1 1 d . . .
S3 S 0.37323(19) 0.89148(18) 0.00625(15) 0.0745(5) Uani 1 1 d . . .
C35 C 0.9479(7) 0.3659(7) 0.1018(6) 0.074(2) Uani 1 1 d . . .
H35 H 0.9327 0.3847 0.1637 0.089 Uiso 1 1 calc R . .
C32 C 0.9957(10) 0.3124(9) -0.0817(7) 0.102(3) Uani 1 1 d . . .
H32 H 1.0130 0.2969 -0.1453 0.122 Uiso 1 1 calc R . .
C34 C 1.0649(8) 0.3497(9) 0.0371(8) 0.098(3) Uani 1 1 d . . .
H34 H 1.1290 0.3587 0.0546 0.118 Uiso 1 1 calc R . .
C33 C 1.0863(8) 0.3209(9) -0.0513(8) 0.102(3) Uani 1 1 d . . .
H33 H 1.1662 0.3063 -0.0930 0.122 Uiso 1 1 calc R . .
C20 C 0.0023(9) 0.9585(9) 0.3011(9) 0.104(3) Uani 1 1 d . . .
H20 H 0.0612 0.9311 0.2460 0.124 Uiso 1 1 calc R . .
C5 C 0.4895(10) 1.1083(7) 0.3871(8) 0.106(3) Uani 1 1 d . . .
H5A H 0.4096 1.0959 0.4315 0.159 Uiso 1 1 calc R . .
H5B H 0.4849 1.1800 0.3463 0.159 Uiso 1 1 calc R . .
H5C H 0.5407 1.1052 0.4253 0.159 Uiso 1 1 calc R . .
C16 C -0.1190(10) 0.9287(14) 0.4698(10) 0.139(5) Uani 1 1 d . . .
H16 H -0.1418 0.8807 0.5302 0.166 Uiso 1 1 calc R . .
C17 C -0.1697(14) 1.0390(17) 0.4680(14) 0.167(8) Uani 1 1 d . . .
H17 H -0.2280 1.0672 0.5228 0.201 Uiso 1 1 calc R . .
C18 C -0.1219(15) 1.1060(15) 0.3709(17) 0.164(8) Uani 1 1 d . . .
H18 H -0.1514 1.1814 0.3648 0.196 Uiso 1 1 calc R . .
C19 C -0.0418(14) 1.0704(10) 0.2920(13) 0.141(5) Uani 1 1 d . . .
H19 H -0.0152 1.1182 0.2320 0.169 Uiso 1 1 calc R . .
Cl2 Cl 0.1005(5) 0.4619(5) 0.2443(5) 0.210(2) Uani 1 1 d . . .
Cl1 Cl 0.3272(5) 0.4536(9) 0.2504(4) 0.316(5) Uani 1 1 d . . .
Cl3 Cl 0.2413(12) 0.2628(5) 0.2480(5) 0.428(9) Uani 1 1 d . . .
C36 C 0.1980(14) 0.3929(18) 0.2903(9) 0.185(9) Uani 1 1 d . . .
H36 H 0.1636 0.3818 0.3633 0.221 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C25 1.964(6) . ?
Ir1 C10 2.003(5) . ?
Ir1 N2 2.037(5) . ?
Ir1 N1 2.040(5) . ?
Ir1 O2 2.136(4) . ?
Ir1 O1 2.140(4) . ?
C10 C11 1.393(8) . ?
C10 C9 1.415(8) . ?
N1 C8 1.326(7) . ?
N1 C6 1.372(7) . ?
O2 C4 1.286(8) . ?
N2 C23 1.319(8) . ?
N2 C21 1.366(8) . ?
O1 C2 1.278(8) . ?
C25 C29 1.427(8) . ?
C25 C24 1.435(7) . ?
S1 O6 1.438(5) . ?
S1 O5 1.438(5) . ?
S1 C30 1.762(6) . ?
S1 C26 1.779(6) . ?
C29 C26 1.393(8) . ?
C29 H29 0.9300 . ?
C26 C27 1.387(8) . ?
C30 C31 1.386(9) . ?
C30 C35 1.387(10) . ?
C27 C28 1.377(10) . ?
C27 H27 0.9300 . ?
C24 C28 1.394(9) . ?
C24 C23 1.462(9) . ?
C8 C9 1.452(7) . ?
C8 S2 1.709(5) . ?
C9 C14 1.389(8) . ?
C11 C12 1.392(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(9) . ?
C12 S4 1.773(6) . ?
C13 C14 1.370(9) . ?
C13 H13 0.9300 . ?
S4 O4 1.404(6) . ?
S4 O3 1.444(7) . ?
S4 C15 1.772(9) . ?
C4 C3 1.369(11) . ?
C4 C5 1.498(11) . ?
C2 C3 1.373(12) . ?
C2 C1 1.528(10) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14 0.9300 . ?
C6 C7 1.335(9) . ?
C6 H6 0.9300 . ?
C22 C21 1.343(11) . ?
C22 S3 1.715(9) . ?
C22 H22 0.9300 . ?
C7 S2 1.717(7) . ?
C7 H7 0.9300 . ?
C23 S3 1.702(6) . ?
C28 H28 0.9300 . ?
C15 C16 1.364(12) . ?
C15 C20 1.375(13) . ?
C21 H21 0.9300 . ?
C31 C32 1.379(13) . ?
C31 H31 0.9300 . ?
C35 C34 1.374(11) . ?
C35 H35 0.9300 . ?
C32 C33 1.347(14) . ?
C32 H32 0.9300 . ?
C34 C33 1.339(14) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C20 C19 1.380(15) . ?
C20 H20 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.45(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.30(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
Cl2 C36 1.561(17) . ?
Cl1 C36 1.721(14) . ?
Cl3 C36 1.78(2) . ?
C36 H36 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
C25 Ir1 C10 89.2(2) . . ?
C25 Ir1 N2 80.0(2) . . ?
C10 Ir1 N2 93.1(2) . . ?
C25 Ir1 N1 97.10(19) . . ?
C10 Ir1 N1 80.3(2) . . ?
N2 Ir1 N1 172.88(17) . . ?
C25 Ir1 O2 174.87(19) . . ?
C10 Ir1 O2 90.7(2) . . ?
N2 Ir1 O2 94.9(2) . . ?
N1 Ir1 O2 87.92(18) . . ?
C25 Ir1 O1 91.8(2) . . ?
C10 Ir1 O1 175.10(19) . . ?
N2 Ir1 O1 91.80(19) . . ?
N1 Ir1 O1 94.81(18) . . ?
O2 Ir1 O1 88.83(19) . . ?
C11 C10 C9 117.0(5) . . ?
C11 C10 Ir1 128.2(4) . . ?
C9 C10 Ir1 114.9(4) . . ?
C8 N1 C6 112.5(5) . . ?
C8 N1 Ir1 114.6(3) . . ?
C6 N1 Ir1 132.8(4) . . ?
C4 O2 Ir1 123.9(5) . . ?
C23 N2 C21 111.7(6) . . ?
C23 N2 Ir1 115.8(4) . . ?
C21 N2 Ir1 132.3(5) . . ?
C2 O1 Ir1 123.0(5) . . ?
C29 C25 C24 112.9(5) . . ?
C29 C25 Ir1 130.6(4) . . ?
C24 C25 Ir1 116.4(4) . . ?
O6 S1 O5 120.5(3) . . ?
O6 S1 C30 106.9(3) . . ?
O5 S1 C30 107.3(3) . . ?
O6 S1 C26 107.2(3) . . ?
O5 S1 C26 108.1(3) . . ?
C30 S1 C26 105.9(3) . . ?
C26 C29 C25 121.9(5) . . ?
C26 C29 H29 119.1 . . ?
C25 C29 H29 119.1 . . ?
C27 C26 C29 122.3(5) . . ?
C27 C26 S1 117.6(4) . . ?
C29 C26 S1 119.9(4) . . ?
C31 C30 C35 119.0(7) . . ?
C31 C30 S1 120.2(6) . . ?
C35 C30 S1 120.8(5) . . ?
C28 C27 C26 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C28 C24 C25 124.8(6) . . ?
C28 C24 C23 123.9(5) . . ?
C25 C24 C23 111.2(5) . . ?
N1 C8 C9 117.2(5) . . ?
N1 C8 S2 112.8(4) . . ?
C9 C8 S2 129.9(4) . . ?
C14 C9 C10 122.5(5) . . ?
C14 C9 C8 124.8(5) . . ?
C10 C9 C8 112.7(5) . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 122.8(5) . . ?
C13 C12 S4 119.3(5) . . ?
C11 C12 S4 118.0(5) . . ?
C14 C13 C12 118.4(6) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
O4 S4 O3 120.9(4) . . ?
O4 S4 C15 106.0(4) . . ?
O3 S4 C15 106.4(5) . . ?
O4 S4 C12 109.0(3) . . ?
O3 S4 C12 107.7(3) . . ?
C15 S4 C12 105.8(3) . . ?
O2 C4 C3 126.8(7) . . ?
O2 C4 C5 114.6(8) . . ?
C3 C4 C5 118.6(7) . . ?
O1 C2 C3 128.1(7) . . ?
O1 C2 C1 114.3(7) . . ?
C3 C2 C1 117.5(7) . . ?
C4 C3 C2 128.4(7) . . ?
C4 C3 H3 115.8 . . ?
C2 C3 H3 115.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C14 C9 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C7 C6 N1 113.4(5) . . ?
C7 C6 H6 123.3 . . ?
N1 C6 H6 123.3 . . ?
C21 C22 S3 111.3(6) . . ?
C21 C22 H22 124.3 . . ?
S3 C22 H22 124.3 . . ?
C6 C7 S2 111.6(5) . . ?
C6 C7 H7 124.2 . . ?
S2 C7 H7 124.2 . . ?
N2 C23 C24 116.3(5) . . ?
N2 C23 S3 114.1(5) . . ?
C24 C23 S3 129.5(5) . . ?
C27 C28 C24 119.3(6) . . ?
C27 C28 H28 120.4 . . ?
C24 C28 H28 120.4 . . ?
C16 C15 C20 117.8(11) . . ?
C16 C15 S4 123.3(10) . . ?
C20 C15 S4 118.9(7) . . ?
C22 C21 N2 113.8(7) . . ?
C22 C21 H21 123.1 . . ?
N2 C21 H21 123.1 . . ?
C32 C31 C30 119.5(9) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C8 S2 C7 89.5(3) . . ?
C23 S3 C22 89.0(4) . . ?
C34 C35 C30 119.9(8) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C33 C32 C31 119.7(9) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C33 C34 C35 119.7(9) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C33 C32 122.0(9) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C15 C20 C19 122.5(12) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C16 C17 123.9(16) . . ?
C15 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 112.6(13) . . ?
C16 C17 H17 123.7 . . ?
C18 C17 H17 123.7 . . ?
C19 C18 C17 126.1(17) . . ?
C19 C18 H18 116.9 . . ?
C17 C18 H18 116.9 . . ?
C18 C19 C20 116.9(16) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
Cl2 C36 Cl1 112.5(11) . . ?
Cl2 C36 Cl3 107.2(8) . . ?
Cl1 C36 Cl3 107.0(11) . . ?
Cl2 C36 H36 110.0 . . ?
Cl1 C36 H36 110.0 . . ?
Cl3 C36 H36 110.0 . . ?

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
C25 Ir1 C10 C11 -79.4(5) . . . . ?
N2 Ir1 C10 C11 0.6(5) . . . . ?
N1 Ir1 C10 C11 -176.7(5) . . . . ?
O2 Ir1 C10 C11 95.5(5) . . . . ?
O1 Ir1 C10 C11 179(31) . . . . ?
C25 Ir1 C10 C9 102.4(4) . . . . ?
N2 Ir1 C10 C9 -177.6(4) . . . . ?
N1 Ir1 C10 C9 5.0(4) . . . . ?
O2 Ir1 C10 C9 -82.7(4) . . . . ?
O1 Ir1 C10 C9 1(2) . . . . ?
C25 Ir1 N1 C8 -93.4(4) . . . . ?
C10 Ir1 N1 C8 -5.4(4) . . . . ?
N2 Ir1 N1 C8 -27.6(16) . . . . ?
O2 Ir1 N1 C8 85.6(4) . . . . ?
O1 Ir1 N1 C8 174.2(4) . . . . ?
C25 Ir1 N1 C6 90.6(5) . . . . ?
C10 Ir1 N1 C6 178.5(5) . . . . ?
N2 Ir1 N1 C6 156.3(13) . . . . ?
O2 Ir1 N1 C6 -90.5(5) . . . . ?
O1 Ir1 N1 C6 -1.8(5) . . . . ?
C25 Ir1 O2 C4 -105(2) . . . . ?
C10 Ir1 O2 C4 166.6(5) . . . . ?
N2 Ir1 O2 C4 -100.2(5) . . . . ?
N1 Ir1 O2 C4 86.3(5) . . . . ?
O1 Ir1 O2 C4 -8.5(5) . . . . ?
C25 Ir1 N2 C23 -0.6(5) . . . . ?
C10 Ir1 N2 C23 -89.2(5) . . . . ?
N1 Ir1 N2 C23 -67.3(16) . . . . ?
O2 Ir1 N2 C23 179.9(5) . . . . ?
O1 Ir1 N2 C23 90.9(5) . . . . ?
C25 Ir1 N2 C21 173.6(6) . . . . ?
C10 Ir1 N2 C21 85.0(6) . . . . ?
N1 Ir1 N2 C21 106.9(15) . . . . ?
O2 Ir1 N2 C21 -5.9(6) . . . . ?
O1 Ir1 N2 C21 -94.9(6) . . . . ?
C25 Ir1 O1 C2 -178.3(5) . . . . ?
C10 Ir1 O1 C2 -77(2) . . . . ?
N2 Ir1 O1 C2 101.7(5) . . . . ?
N1 Ir1 O1 C2 -81.0(5) . . . . ?
O2 Ir1 O1 C2 6.8(5) . . . . ?
C10 Ir1 C25 C29 -86.5(5) . . . . ?
N2 Ir1 C25 C29 -179.8(5) . . . . ?
N1 Ir1 C25 C29 -6.4(5) . . . . ?
O2 Ir1 C25 C29 -174.7(18) . . . . ?
O1 Ir1 C25 C29 88.7(5) . . . . ?
C10 Ir1 C25 C24 96.7(4) . . . . ?
N2 Ir1 C25 C24 3.4(4) . . . . ?
N1 Ir1 C25 C24 176.8(4) . . . . ?
O2 Ir1 C25 C24 8(2) . . . . ?
O1 Ir1 C25 C24 -88.1(4) . . . . ?
C24 C25 C29 C26 -0.3(7) . . . . ?
Ir1 C25 C29 C26 -177.2(4) . . . . ?
C25 C29 C26 C27 1.7(9) . . . . ?
C25 C29 C26 S1 -173.1(4) . . . . ?
O6 S1 C26 C27 -37.3(6) . . . . ?
O5 S1 C26 C27 -168.6(5) . . . . ?
C30 S1 C26 C27 76.7(5) . . . . ?
O6 S1 C26 C29 137.8(5) . . . . ?
O5 S1 C26 C29 6.5(6) . . . . ?
C30 S1 C26 C29 -108.3(5) . . . . ?
O6 S1 C30 C31 25.6(7) . . . . ?
O5 S1 C30 C31 156.2(6) . . . . ?
C26 S1 C30 C31 -88.5(6) . . . . ?
O6 S1 C30 C35 -151.8(6) . . . . ?
O5 S1 C30 C35 -21.3(7) . . . . ?
C26 S1 C30 C35 94.0(6) . . . . ?
C29 C26 C27 C28 -2.0(10) . . . . ?
S1 C26 C27 C28 172.9(5) . . . . ?
C29 C25 C24 C28 -0.6(8) . . . . ?
Ir1 C25 C24 C28 176.7(5) . . . . ?
C29 C25 C24 C23 177.2(5) . . . . ?
Ir1 C25 C24 C23 -5.5(6) . . . . ?
C6 N1 C8 C9 -178.3(5) . . . . ?
Ir1 N1 C8 C9 4.9(6) . . . . ?
C6 N1 C8 S2 -1.5(6) . . . . ?
Ir1 N1 C8 S2 -178.3(2) . . . . ?
C11 C10 C9 C14 -0.4(8) . . . . ?
Ir1 C10 C9 C14 178.0(4) . . . . ?
C11 C10 C9 C8 177.6(5) . . . . ?
Ir1 C10 C9 C8 -4.0(6) . . . . ?
N1 C8 C9 C14 177.3(5) . . . . ?
S2 C8 C9 C14 1.2(8) . . . . ?
N1 C8 C9 C10 -0.7(7) . . . . ?
S2 C8 C9 C10 -176.8(4) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
Ir1 C10 C11 C12 -176.8(4) . . . . ?
C10 C11 C12 C13 -1.7(9) . . . . ?
C10 C11 C12 S4 178.5(4) . . . . ?
C11 C12 C13 C14 0.9(10) . . . . ?
S4 C12 C13 C14 -179.3(5) . . . . ?
C13 C12 S4 O4 -135.6(6) . . . . ?
C11 C12 S4 O4 44.1(6) . . . . ?
C13 C12 S4 O3 -2.8(7) . . . . ?
C11 C12 S4 O3 177.0(6) . . . . ?
C13 C12 S4 C15 110.7(6) . . . . ?
C11 C12 S4 C15 -69.5(6) . . . . ?
Ir1 O2 C4 C3 4.6(10) . . . . ?
Ir1 O2 C4 C5 -176.0(6) . . . . ?
Ir1 O1 C2 C3 -1.0(10) . . . . ?
Ir1 O1 C2 C1 177.8(5) . . . . ?
O2 C4 C3 C2 5.2(13) . . . . ?
C5 C4 C3 C2 -174.2(8) . . . . ?
O1 C2 C3 C4 -7.4(13) . . . . ?
C1 C2 C3 C4 173.9(8) . . . . ?
C12 C13 C14 C9 0.2(9) . . . . ?
C10 C9 C14 C13 -0.4(9) . . . . ?
C8 C9 C14 C13 -178.1(6) . . . . ?
C8 N1 C6 C7 2.7(7) . . . . ?
Ir1 N1 C6 C7 178.8(4) . . . . ?
N1 C6 C7 S2 -2.6(7) . . . . ?
C21 N2 C23 C24 -177.7(5) . . . . ?
Ir1 N2 C23 C24 -2.3(7) . . . . ?
C21 N2 C23 S3 -1.3(7) . . . . ?
Ir1 N2 C23 S3 174.0(3) . . . . ?
C28 C24 C23 N2 -177.2(6) . . . . ?
C25 C24 C23 N2 5.0(8) . . . . ?
C28 C24 C23 S3 7.1(10) . . . . ?
C25 C24 C23 S3 -170.7(5) . . . . ?
C26 C27 C28 C24 1.0(10) . . . . ?
C25 C24 C28 C27 0.3(10) . . . . ?
C23 C24 C28 C27 -177.3(6) . . . . ?
O4 S4 C15 C16 148.4(7) . . . . ?
O3 S4 C15 C16 18.5(8) . . . . ?
C12 S4 C15 C16 -95.9(8) . . . . ?
O4 S4 C15 C20 -31.2(8) . . . . ?
O3 S4 C15 C20 -161.1(7) . . . . ?
C12 S4 C15 C20 84.5(7) . . . . ?
S3 C22 C21 N2 0.4(9) . . . . ?
C23 N2 C21 C22 0.6(9) . . . . ?
Ir1 N2 C21 C22 -173.8(5) . . . . ?
C35 C30 C31 C32 -0.5(12) . . . . ?
S1 C30 C31 C32 -178.0(7) . . . . ?
N1 C8 S2 C7 0.0(4) . . . . ?
C9 C8 S2 C7 176.3(5) . . . . ?
C6 C7 S2 C8 1.5(5) . . . . ?
N2 C23 S3 C22 1.3(6) . . . . ?
C24 C23 S3 C22 177.1(6) . . . . ?
C21 C22 S3 C23 -0.9(7) . . . . ?
C31 C30 C35 C34 -0.3(12) . . . . ?
S1 C30 C35 C34 177.2(7) . . . . ?
C30 C31 C32 C33 2.7(15) . . . . ?
C30 C35 C34 C33 -1.1(15) . . . . ?
C35 C34 C33 C32 3.4(18) . . . . ?
C31 C32 C33 C34 -4.2(18) . . . . ?
C16 C15 C20 C19 -3.5(15) . . . . ?
S4 C15 C20 C19 176.1(9) . . . . ?
C20 C15 C16 C17 4.4(16) . . . . ?
S4 C15 C16 C17 -175.2(10) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C15 C20 C19 C18 1.4(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.138
