# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_lsq0815_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2289776'
loop_
_audit_author_name
_audit_author_address
'Siqi Liu'
;University
China
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-09-09 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H29 Ir N2 O4 S'
_chemical_formula_sum            'C35 H29 Ir N2 O4 S'
_chemical_formula_weight         765.86
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1181(3)
_cell_length_b                   11.1464(3)
_cell_length_c                   15.1764(5)
_cell_angle_alpha                104.4930(10)
_cell_angle_beta                 93.6390(10)
_cell_angle_gamma                112.1150(10)
_cell_volume                     1511.31(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    4.529
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1572 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8091.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6541
_reflns_number_total             6908
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+0.6740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.48790(2) 0.42702(2) 0.73568(2) 0.01725(4) Uani 1 1 d . . . . .
S1 S 0.87943(7) 0.95744(6) 0.73542(4) 0.02470(13) Uani 1 1 d . . . . .
O1 O 0.40295(19) 0.24682(17) 0.77733(12) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.60606(18) 0.33562(17) 0.64898(11) 0.0229(3) Uani 1 1 d . . . . .
O3 O 0.9928(2) 0.91632(19) 0.75837(15) 0.0363(4) Uani 1 1 d . . . . .
O4 O 0.9018(2) 1.04613(19) 0.67828(13) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.3287(2) 0.3625(2) 0.62348(13) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.6420(2) 0.5109(2) 0.85173(13) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.3633(4) 0.0318(3) 0.7914(2) 0.0412(7) Uani 1 1 d . . . . .
H1A H 0.404212 0.065042 0.857499 0.062 Uiso 1 1 calc R U . . .
H1B H 0.384427 -0.046184 0.761811 0.062 Uiso 1 1 calc R U . . .
H1C H 0.258146 0.004391 0.783440 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4296(3) 0.1429(3) 0.74760(18) 0.0261(5) Uani 1 1 d . . . . .
C3 C 0.5139(3) 0.1225(3) 0.67950(18) 0.0290(6) Uani 1 1 d . . . . .
H3 H 0.516161 0.035374 0.661449 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5943(3) 0.2143(3) 0.63542(16) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.6778(3) 0.1691(3) 0.56448(18) 0.0305(6) Uani 1 1 d . . . . .
H5A H 0.610642 0.109849 0.506841 0.046 Uiso 1 1 calc R U . . .
H5B H 0.726768 0.119538 0.587929 0.046 Uiso 1 1 calc R U . . .
H5C H 0.749932 0.248744 0.552737 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2124(3) 0.2423(2) 0.59758(17) 0.0249(5) Uani 1 1 d . . . . .
H6 H 0.207484 0.177527 0.629105 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1013(3) 0.2104(3) 0.52769(18) 0.0292(6) Uani 1 1 d . . . . .
H7 H 0.020224 0.125488 0.511964 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1084(3) 0.3027(3) 0.48032(18) 0.0307(6) Uani 1 1 d . . . . .
H8 H 0.032590 0.282260 0.431389 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2274(3) 0.4254(3) 0.50523(17) 0.0283(5) Uani 1 1 d . . . . .
H9 H 0.234157 0.490044 0.473207 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3375(3) 0.4544(2) 0.57721(15) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.4688(3) 0.5810(2) 0.61154(15) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.5035(3) 0.6861(2) 0.57174(16) 0.0235(5) Uani 1 1 d . . . . .
H12 H 0.441223 0.677790 0.518970 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6288(3) 0.8028(2) 0.60882(16) 0.0234(5) Uani 1 1 d . . . . .
H13 H 0.652399 0.876053 0.583012 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7191(3) 0.8101(2) 0.68479(16) 0.0213(5) Uani 1 1 d . . . . .
C15 C 0.6876(3) 0.7049(2) 0.72447(16) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.752907 0.712801 0.775578 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5593(3) 0.5868(2) 0.68901(15) 0.0191(5) Uani 1 1 d . . . . .
C17 C 0.8374(3) 1.0343(3) 0.84017(17) 0.0266(5) Uani 1 1 d . . . . .
C18 C 0.7822(3) 1.1311(3) 0.8428(2) 0.0344(6) Uani 1 1 d . . . . .
H18 H 0.770535 1.158550 0.789428 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7443(4) 1.1877(3) 0.9239(2) 0.0476(8) Uani 1 1 d . . . . .
H19 H 0.706057 1.254110 0.926502 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7621(4) 1.1472(4) 1.0008(2) 0.0593(10) Uani 1 1 d . . . . .
H20 H 0.735336 1.185665 1.056319 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8180(5) 1.0522(4) 0.9984(2) 0.0588(10) Uani 1 1 d . . . . .
H21 H 0.830795 1.026294 1.052286 0.071 Uiso 1 1 calc R U . . .
C22 C 0.8557(4) 0.9939(3) 0.9179(2) 0.0415(7) Uani 1 1 d . . . . .
H22 H 0.893674 0.927387 0.915728 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0045(3) 0.4215(3) 0.72530(18) 0.0345(6) Uani 1 1 d . . . . .
H23 H -0.082761 0.341666 0.708026 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0043(3) 0.5407(3) 0.7123(2) 0.0374(7) Uani 1 1 d . . . . .
H24 H -0.082433 0.542247 0.685773 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1311(3) 0.6567(3) 0.7384(2) 0.0359(6) Uani 1 1 d . . . . .
H25 H 0.131286 0.738904 0.731071 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2585(3) 0.6536(3) 0.77535(17) 0.0280(5) Uani 1 1 d . . . . .
H26 H 0.345837 0.733358 0.791702 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2596(3) 0.5348(3) 0.78865(16) 0.0241(5) Uani 1 1 d . . . . .
C28 C 0.1297(3) 0.4184(3) 0.76283(18) 0.0291(6) Uani 1 1 d . . . . .
H28 H 0.128226 0.336373 0.771387 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3976(3) 0.5280(2) 0.82019(17) 0.0219(5) Uani 1 1 d . . . . .
C30 C 0.4767(3) 0.6013(3) 0.90577(17) 0.0264(5) Uani 1 1 d . . . . .
H30 H 0.443841 0.654729 0.950505 0.032 Uiso 1 1 calc R U . . .
C31 C 0.6139(3) 0.5928(3) 0.92456(16) 0.0249(5) Uani 1 1 d . . . . .
C32 C 0.7163(3) 0.6603(3) 1.00667(18) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.696086 0.715193 1.058190 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8460(3) 0.6467(3) 1.01228(19) 0.0361(7) Uani 1 1 d . . . . .
H33 H 0.917046 0.694254 1.066921 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8721(3) 0.5630(3) 0.9376(2) 0.0375(7) Uani 1 1 d . . . . .
H34 H 0.960734 0.551891 0.940638 0.045 Uiso 1 1 calc R U . . .
C35 C 0.7682(3) 0.4964(3) 0.85928(18) 0.0293(6) Uani 1 1 d . . . . .
H35 H 0.785866 0.438016 0.808554 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.1394(17) . ?
Ir1 O2 2.1550(17) . ?
Ir1 N1 2.0440(19) . ?
Ir1 N2 2.034(2) . ?
Ir1 C16 1.981(2) . ?
Ir1 C29 1.987(2) . ?
S1 O3 1.439(2) . ?
S1 O4 1.4374(19) . ?
S1 C14 1.767(2) . ?
S1 C17 1.767(3) . ?
O1 C2 1.268(3) . ?
O2 C4 1.274(3) . ?
N1 C6 1.351(3) . ?
N1 C10 1.360(3) . ?
N2 C31 1.366(3) . ?
N2 C35 1.348(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(4) . ?
C2 C3 1.410(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 C5 1.513(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.369(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 C11 1.470(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.416(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(3) . ?
C17 C18 1.383(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C28 1.372(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C27 C28 1.400(4) . ?
C27 C29 1.482(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.356(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.441(4) . ?
C31 C32 1.404(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9500 . ?

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
O1 Ir1 O2 88.24(7) . . ?
N1 Ir1 O1 96.16(7) . . ?
N1 Ir1 O2 89.00(7) . . ?
N2 Ir1 O1 88.07(7) . . ?
N2 Ir1 O2 96.22(7) . . ?
N2 Ir1 N1 173.39(8) . . ?
C16 Ir1 O1 176.30(8) . . ?
C16 Ir1 O2 90.31(8) . . ?
C16 Ir1 N1 80.41(9) . . ?
C16 Ir1 N2 95.48(9) . . ?
C16 Ir1 C29 86.05(9) . . ?
C29 Ir1 O1 95.66(8) . . ?
C29 Ir1 O2 174.18(8) . . ?
C29 Ir1 N1 94.86(9) . . ?
C29 Ir1 N2 79.64(9) . . ?
O3 S1 C14 108.32(12) . . ?
O3 S1 C17 107.60(13) . . ?
O4 S1 O3 119.25(13) . . ?
O4 S1 C14 108.95(12) . . ?
O4 S1 C17 108.28(12) . . ?
C17 S1 C14 103.26(12) . . ?
C2 O1 Ir1 125.11(17) . . ?
C4 O2 Ir1 125.07(16) . . ?
C6 N1 Ir1 125.12(16) . . ?
C6 N1 C10 118.9(2) . . ?
C10 N1 Ir1 115.79(15) . . ?
C31 N2 Ir1 115.17(16) . . ?
C35 N2 Ir1 125.14(17) . . ?
C35 N2 C31 119.6(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 115.1(2) . . ?
O1 C2 C3 126.8(2) . . ?
C3 C2 C1 118.1(2) . . ?
C2 C3 H3 116.0 . . ?
C4 C3 C2 128.0(2) . . ?
C4 C3 H3 116.0 . . ?
O2 C4 C3 126.3(2) . . ?
O2 C4 C5 115.2(2) . . ?
C3 C4 C5 118.4(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 118.7 . . ?
N1 C6 C7 122.6(2) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
N1 C10 C9 120.4(2) . . ?
N1 C10 C11 113.9(2) . . ?
C9 C10 C11 125.7(2) . . ?
C12 C11 C10 123.7(2) . . ?
C12 C11 C16 122.3(2) . . ?
C16 C11 C10 114.0(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.3(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 S1 120.16(19) . . ?
C13 C14 C15 122.3(2) . . ?
C15 C14 S1 117.49(18) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 Ir1 115.61(17) . . ?
C15 C16 Ir1 127.59(17) . . ?
C15 C16 C11 116.8(2) . . ?
C18 C17 S1 119.3(2) . . ?
C18 C17 C22 120.9(3) . . ?
C22 C17 S1 119.8(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 120.5 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 H22 120.5 . . ?
C24 C23 H23 119.7 . . ?
C28 C23 H23 119.7 . . ?
C28 C23 C24 120.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 118.4(2) . . ?
C26 C27 C29 120.7(2) . . ?
C28 C27 C29 120.6(2) . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C29 Ir1 122.01(17) . . ?
C30 C29 Ir1 115.90(19) . . ?
C30 C29 C27 121.8(2) . . ?
C29 C30 H30 122.1 . . ?
C29 C30 C31 115.8(2) . . ?
C31 C30 H30 122.1 . . ?
N2 C31 C30 113.5(2) . . ?
N2 C31 C32 119.7(2) . . ?
C32 C31 C30 126.8(2) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
N2 C35 C34 122.3(3) . . ?
N2 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?

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 O1 C2 C1 176.78(18) . . . . ?
Ir1 O1 C2 C3 -2.9(4) . . . . ?
Ir1 O2 C4 C3 -6.0(3) . . . . ?
Ir1 O2 C4 C5 174.35(15) . . . . ?
Ir1 N1 C6 C7 172.87(19) . . . . ?
Ir1 N1 C10 C9 -173.95(18) . . . . ?
Ir1 N1 C10 C11 5.3(3) . . . . ?
Ir1 N2 C31 C30 1.6(3) . . . . ?
Ir1 N2 C31 C32 -177.31(19) . . . . ?
Ir1 N2 C35 C34 175.5(2) . . . . ?
Ir1 C29 C30 C31 -1.6(3) . . . . ?
S1 C14 C15 C16 178.03(18) . . . . ?
S1 C17 C18 C19 177.6(2) . . . . ?
S1 C17 C22 C21 -178.0(3) . . . . ?
O1 C2 C3 C4 5.2(4) . . . . ?
O3 S1 C14 C13 -139.0(2) . . . . ?
O3 S1 C14 C15 41.7(2) . . . . ?
O3 S1 C17 C18 152.6(2) . . . . ?
O3 S1 C17 C22 -29.4(3) . . . . ?
O4 S1 C14 C13 -7.8(2) . . . . ?
O4 S1 C14 C15 172.87(19) . . . . ?
O4 S1 C17 C18 22.4(3) . . . . ?
O4 S1 C17 C22 -159.5(2) . . . . ?
N1 C6 C7 C8 1.1(4) . . . . ?
N1 C10 C11 C12 176.8(2) . . . . ?
N1 C10 C11 C16 -2.5(3) . . . . ?
N2 C31 C32 C33 1.9(4) . . . . ?
C1 C2 C3 C4 -174.4(3) . . . . ?
C2 C3 C4 O2 -0.1(4) . . . . ?
C2 C3 C4 C5 179.5(2) . . . . ?
C6 N1 C10 C9 0.8(3) . . . . ?
C6 N1 C10 C11 -180.0(2) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 N1 -0.1(4) . . . . ?
C8 C9 C10 C11 -179.2(2) . . . . ?
C9 C10 C11 C12 -4.1(4) . . . . ?
C9 C10 C11 C16 176.7(2) . . . . ?
C10 N1 C6 C7 -1.4(4) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C10 C11 C16 Ir1 -1.5(3) . . . . ?
C10 C11 C16 C15 179.3(2) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C11 C16 Ir1 179.24(18) . . . . ?
C12 C11 C16 C15 0.0(3) . . . . ?
C12 C13 C14 S1 -179.43(18) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 S1 C17 C18 -93.0(2) . . . . ?
C14 S1 C17 C22 85.0(3) . . . . ?
C14 C15 C16 Ir1 -177.85(17) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C16 C11 C12 C13 -1.4(4) . . . . ?
C17 S1 C14 C13 107.1(2) . . . . ?
C17 S1 C14 C15 -72.2(2) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C17 C22 C21 0.0(5) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C17 0.6(6) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
C24 C25 C26 C27 -1.5(4) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C29 174.5(2) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C26 C27 C29 Ir1 -106.6(2) . . . . ?
C26 C27 C29 C30 66.8(3) . . . . ?
C27 C29 C30 C31 -175.4(2) . . . . ?
C28 C23 C24 C25 -0.6(4) . . . . ?
C28 C27 C29 Ir1 67.0(3) . . . . ?
C28 C27 C29 C30 -119.6(3) . . . . ?
C29 C27 C28 C23 -173.7(2) . . . . ?
C29 C30 C31 N2 0.0(3) . . . . ?
C29 C30 C31 C32 178.8(3) . . . . ?
C30 C31 C32 C33 -176.8(3) . . . . ?
C31 N2 C35 C34 -1.1(4) . . . . ?
C31 C32 C33 C34 -2.0(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 N2 1.0(4) . . . . ?
C35 N2 C31 C30 178.5(2) . . . . ?
C35 N2 C31 C32 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
