# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2082463'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H23 Cl3 Ir N3 O3 S'
_chemical_formula_weight         864.17

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                   10.3518(17)
_cell_length_b                   11.8897(19)
_cell_length_c                   13.966(2)
_cell_angle_alpha                87.779(2)
_cell_angle_beta                 85.629(3)
_cell_angle_gamma                68.686(3)
_cell_volume                     1596.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1858
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.07

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    4.540
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8861
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         26.61
_reflns_number_total             6365
_reflns_number_gt                4637
_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)+(0.1273P)²+0.0000P] 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         6365
_refine_ls_number_parameters     416
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2058
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          1.142
_refine_ls_shift/su_mean         0.061

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 0.85257(5) 0.72861(4) 0.70774(3) 0.03590(19) Uani 1 1 d . . .
C1 C 0.6985(12) 0.7943(11) 0.6185(9) 0.036(3) Uani 1 1 d . . .
C2 C 0.6826(12) 0.8001(11) 0.5174(8) 0.037(3) Uani 1 1 d . . .
C3 C 0.7840(17) 0.7659(14) 0.4461(11) 0.062(4) Uani 1 1 d . . .
H3A H 0.8767 0.7374 0.4607 0.074 Uiso 1 1 calc R . .
C4 C 0.750(2) 0.7733(16) 0.3497(11) 0.081(6) Uani 1 1 d . . .
H4A H 0.8192 0.7512 0.3000 0.097 Uiso 1 1 calc R . .
C5 C 0.6100(17) 0.8147(17) 0.3311(11) 0.067(5) Uani 1 1 d . . .
H5A H 0.5872 0.8130 0.2682 0.081 Uiso 1 1 calc R . .
C6 C 0.5127(16) 0.8543(16) 0.3949(10) 0.061(4) Uani 1 1 d . . .
H6A H 0.4208 0.8908 0.3793 0.073 Uiso 1 1 calc R . .
C7 C 0.5488(15) 0.8410(15) 0.4915(9) 0.053(4) Uani 1 1 d . . .
C8 C 0.5697(13) 0.8344(12) 0.6683(9) 0.044(3) Uani 1 1 d . . .
C9 C 0.5600(13) 0.8367(11) 0.7724(9) 0.040(3) Uani 1 1 d . . .
C10 C 0.4321(12) 0.8789(12) 0.8378(9) 0.043(3) Uani 1 1 d D . .
C11 C 0.3061(14) 0.9318(15) 0.8027(15) 0.076(7) Uani 1 1 d D . .
H11A H 0.2921 0.9344 0.7375 0.092 Uiso 1 1 calc R . .
C12 C 0.228(4) 0.969(2) 0.853(2) 0.21(2) Uani 1 1 d D . .
H12A H 0.1441 1.0098 0.8259 0.254 Uiso 1 1 calc R . .
C13 C 0.212(3) 0.974(3) 0.951(3) 0.45(6) Uani 1 1 d D . .
H13A H 0.1268 1.0077 0.9853 0.545 Uiso 1 1 calc R . .
C14 C 0.3452(19) 0.9216(19) 0.9957(13) 0.093(7) Uani 1 1 d D . .
H14A H 0.3528 0.9272 1.0611 0.112 Uiso 1 1 calc R . .
C15 C 0.4537(13) 0.8653(13) 0.9359(10) 0.051(3) Uani 1 1 d D . .
C16 C 0.5886(16) 0.8190(15) 0.9666(10) 0.060(4) Uani 1 1 d . . .
H16A H 0.6025 0.8110 1.0319 0.072 Uiso 1 1 calc R . .
C17 C 0.7007(13) 0.7853(13) 0.9005(9) 0.046(3) Uani 1 1 d . . .
H17A H 0.7895 0.7603 0.9225 0.056 Uiso 1 1 calc R . .
C18 C 0.8840(13) 0.8820(12) 0.6979(9) 0.046(3) Uani 1 1 d . . .
C19 C 0.8115(14) 0.9910(12) 0.7480(10) 0.046(3) Uani 1 1 d . . .
H19A H 0.7355 0.9955 0.7898 0.055 Uiso 1 1 calc R . .
C20 C 0.8509(16) 1.0923(14) 0.7364(11) 0.058(4) Uani 1 1 d . . .
H20A H 0.8030 1.1614 0.7720 0.070 Uiso 1 1 calc R . .
C21 C 0.9602(16) 1.0896(12) 0.6727(10) 0.051(3) Uani 1 1 d . . .
H21A H 0.9840 1.1577 0.6629 0.061 Uiso 1 1 calc R . .
C22 C 1.0323(16) 0.9871(12) 0.6246(11) 0.053(4) Uani 1 1 d . . .
H22A H 1.1082 0.9853 0.5836 0.064 Uiso 1 1 calc R . .
C23 C 0.9983(13) 0.8840(12) 0.6334(9) 0.043(3) Uani 1 1 d . . .
C24 C 1.0715(12) 0.7712(11) 0.5856(10) 0.041(3) Uani 1 1 d . . .
C25 C 1.1900(16) 0.7480(15) 0.5185(10) 0.059(4) Uani 1 1 d . . .
H25A H 1.2226 0.8093 0.4997 0.071 Uiso 1 1 calc R . .
C26 C 1.2543(19) 0.6340(16) 0.4826(12) 0.072(5) Uani 1 1 d . . .
H26A H 1.3348 0.6162 0.4424 0.087 Uiso 1 1 calc R . .
C27 C 1.1975(15) 0.5417(16) 0.5069(13) 0.069(5) Uani 1 1 d . . .
H27A H 1.2369 0.4654 0.4800 0.083 Uiso 1 1 calc R . .
C28 C 1.0820(16) 0.5702(14) 0.5718(11) 0.061(4) Uani 1 1 d . . .
H28A H 1.0460 0.5107 0.5896 0.073 Uiso 1 1 calc R . .
C29 C 1.0856(14) 0.6916(15) 0.8505(11) 0.056(4) Uani 1 1 d . . .
H29A H 1.0795 0.7699 0.8345 0.067 Uiso 1 1 calc R . .
C30 C 1.1752(15) 0.6249(16) 0.9157(12) 0.064(4) Uani 1 1 d . . .
H30A H 1.2264 0.6601 0.9475 0.077 Uiso 1 1 calc R . .
C31 C 1.1914(18) 0.505(2) 0.9356(13) 0.091(7) Uani 1 1 d . . .
H31A H 1.2627 0.4591 0.9735 0.109 Uiso 1 1 calc R . .
C32 C 1.0962(18) 0.4438(19) 0.8976(11) 0.082(6) Uani 1 1 d . . .
C33 C 1.0055(14) 0.5224(12) 0.8318(9) 0.047(3) Uani 1 1 d . . .
C34 C 0.9173(12) 0.4795(12) 0.7819(10) 0.044(3) Uani 1 1 d . . .
C35 C 0.578(2) 0.4832(19) 0.7694(14) 0.085(6) Uani 1 1 d . . .
H35A H 0.6755 0.4585 0.7451 0.102 Uiso 1 1 calc R . .
N1 N 0.6877(10) 0.7868(9) 0.8067(7) 0.038(2) Uani 1 1 d . . .
N2 N 1.0186(11) 0.6841(10) 0.6110(8) 0.046(3) Uani 1 1 d . . .
N3 N 1.0050(11) 0.6406(11) 0.8092(8) 0.051(3) Uani 1 1 d . . .
O1 O 0.8407(9) 0.5476(9) 0.7218(6) 0.046(2) Uani 1 1 d . . .
O2 O 0.9274(11) 0.3775(9) 0.7971(8) 0.062(3) Uani 1 1 d . . .
O3 O 1.1110(13) 0.3359(10) 0.9104(9) 0.074(3) Uani 1 1 d . . .
H3 H 1.0980 0.3231 0.9678 0.112 Uiso 1 1 calc R . .
S1 S 0.4298(4) 0.8766(4) 0.5923(3) 0.0550(9) Uani 1 1 d . . .
Cl1 Cl 0.4691(9) 0.5838(9) 0.6937(6) 0.162(3) Uani 1 1 d . . .
Cl2 Cl 0.5478(7) 0.5565(7) 0.8814(5) 0.123(2) Uani 1 1 d . . .
Cl3 Cl 0.5248(9) 0.3519(6) 0.7970(11) 0.262(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C18 1.964(15) . ?
Ir1 C1 2.008(11) . ?
Ir1 N2 2.025(11) . ?
Ir1 N1 2.039(10) . ?
Ir1 N3 2.149(10) . ?
Ir1 O1 2.201(9) . ?
C1 C8 1.382(17) . ?
C1 C2 1.430(16) . ?
C2 C3 1.349(19) . ?
C2 C7 1.363(18) . ?
C3 C4 1.41(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.26(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.415(19) . ?
C6 H6A 0.9300 . ?
C7 S1 1.755(15) . ?
C8 C9 1.451(17) . ?
C8 S1 1.772(11) . ?
C9 N1 1.354(15) . ?
C9 C10 1.486(16) . ?
C10 C11 1.347(17) . ?
C10 C15 1.399(19) . ?
C10 C12 1.99(4) . ?
C11 C12 1.02(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.47(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.327(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.397(19) . ?
C16 C17 1.374(18) . ?
C16 H16A 0.9300 . ?
C17 N1 1.326(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.420(18) . ?
C18 C23 1.438(18) . ?
C19 C20 1.41(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.38(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.35(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.392(18) . ?
C22 H22A 0.9300 . ?
C23 C24 1.440(18) . ?
C24 N2 1.360(16) . ?
C24 C25 1.435(19) . ?
C25 C26 1.37(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.44(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27A 0.9300 . ?
C28 N2 1.386(18) . ?
C28 H28A 0.9300 . ?
C29 N3 1.365(17) . ?
C29 C30 1.36(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.40(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.55(3) . ?
C31 H31A 0.9300 . ?
C32 O3 1.24(2) . ?
C32 C33 1.424(19) . ?
C33 C34 1.429(19) . ?
C33 N3 1.427(18) . ?
C34 O2 1.191(15) . ?
C34 O1 1.252(14) . ?
C35 Cl1 1.71(2) . ?
C35 Cl2 1.77(2) . ?
C35 Cl3 1.85(2) . ?
C35 H35A 0.9800 . ?
O3 H3 0.8241 . ?

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
C18 Ir1 C1 89.9(5) . . ?
C18 Ir1 N2 79.7(5) . . ?
C1 Ir1 N2 99.8(4) . . ?
C18 Ir1 N1 95.6(5) . . ?
C1 Ir1 N1 80.8(4) . . ?
N2 Ir1 N1 175.2(4) . . ?
C18 Ir1 N3 97.4(5) . . ?
C1 Ir1 N3 172.2(5) . . ?
N2 Ir1 N3 84.2(4) . . ?
N1 Ir1 N3 95.9(4) . . ?
C18 Ir1 O1 173.9(4) . . ?
C1 Ir1 O1 95.5(4) . . ?
N2 Ir1 O1 96.6(4) . . ?
N1 Ir1 O1 88.1(4) . . ?
N3 Ir1 O1 77.4(4) . . ?
C8 C1 C2 110.2(10) . . ?
C8 C1 Ir1 111.5(8) . . ?
C2 C1 Ir1 137.9(9) . . ?
C3 C2 C7 117.1(12) . . ?
C3 C2 C1 127.5(11) . . ?
C7 C2 C1 115.3(11) . . ?
C2 C3 C4 120.3(15) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 118.0(16) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 121.0 . . ?
C6 C5 C4 123.5(15) . . ?
C6 C5 H5A 118.3 . . ?
C4 C5 H5A 118.2 . . ?
C5 C6 C7 117.2(15) . . ?
C5 C6 H6A 121.3 . . ?
C7 C6 H6A 121.4 . . ?
C2 C7 C6 123.4(13) . . ?
C2 C7 S1 111.5(10) . . ?
C6 C7 S1 125.1(12) . . ?
C1 C8 C9 120.0(10) . . ?
C1 C8 S1 113.2(9) . . ?
C9 C8 S1 126.9(10) . . ?
N1 C9 C8 110.6(11) . . ?
N1 C9 C10 121.6(11) . . ?
C8 C9 C10 127.7(11) . . ?
C11 C10 C15 123.7(14) . . ?
C11 C10 C9 120.9(12) . . ?
C15 C10 C9 115.4(10) . . ?
C11 C10 C12 27.7(12) . . ?
C15 C10 C12 96.1(12) . . ?
C9 C10 C12 148.0(13) . . ?
C12 C11 C10 114(3) . . ?
C12 C11 H11A 122.9 . . ?
C10 C11 H11A 122.8 . . ?
C11 C12 C13 137(4) . . ?
C11 C12 C10 38(2) . . ?
C13 C12 C10 99(2) . . ?
C11 C12 H12A 111.7 . . ?
C13 C12 H12A 111.3 . . ?
C10 C12 H12A 149.4 . . ?
C12 C13 C14 112(2) . . ?
C12 C13 H13A 124.1 . . ?
C14 C13 H13A 123.4 . . ?
C15 C14 C13 114.9(18) . . ?
C15 C14 H14A 122.4 . . ?
C13 C14 H14A 122.7 . . ?
C14 C15 C16 121.5(15) . . ?
C14 C15 C10 116.7(14) . . ?
C16 C15 C10 120.2(12) . . ?
C17 C16 C15 120.1(12) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
N1 C17 C16 122.8(12) . . ?
N1 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
C19 C18 C23 115.1(13) . . ?
C19 C18 Ir1 128.8(11) . . ?
C23 C18 Ir1 116.1(9) . . ?
C20 C19 C18 122.1(14) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C21 C20 C19 120.2(14) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 119.2(14) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 123.0(15) . . ?
C21 C22 H22A 118.5 . . ?
C23 C22 H22A 118.5 . . ?
C22 C23 C24 126.1(13) . . ?
C22 C23 C18 120.3(13) . . ?
C24 C23 C18 113.6(11) . . ?
N2 C24 C23 113.4(11) . . ?
N2 C24 C25 121.5(12) . . ?
C23 C24 C25 125.2(12) . . ?
C26 C25 C24 118.9(16) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C25 C26 C27 120.2(16) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 118.0(15) . . ?
C28 C27 H27A 121.1 . . ?
C26 C27 H27A 120.9 . . ?
N2 C28 C27 122.3(16) . . ?
N2 C28 H28A 118.9 . . ?
C27 C28 H28A 118.8 . . ?
N3 C29 C30 118.4(15) . . ?
N3 C29 H29A 120.9 . . ?
C30 C29 H29A 120.7 . . ?
C29 C30 C31 121.2(15) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 C32 123.1(14) . . ?
C30 C31 H31A 118.4 . . ?
C32 C31 H31A 118.5 . . ?
O3 C32 C33 124.0(19) . . ?
O3 C32 C31 124.9(15) . . ?
C33 C32 C31 110.2(18) . . ?
C34 C33 N3 118.3(11) . . ?
C34 C33 C32 119.2(15) . . ?
N3 C33 C32 122.4(15) . . ?
O2 C34 O1 124.0(13) . . ?
O2 C34 C33 116.8(12) . . ?
O1 C34 C33 119.1(11) . . ?
Cl1 C35 Cl2 105.8(12) . . ?
Cl1 C35 Cl3 111.5(12) . . ?
Cl2 C35 Cl3 103.0(11) . . ?
Cl1 C35 H35A 112.0 . . ?
Cl2 C35 H35A 112.0 . . ?
Cl3 C35 H35A 112.0 . . ?
C17 N1 C9 119.5(11) . . ?
C17 N1 Ir1 123.5(8) . . ?
C9 N1 Ir1 116.8(8) . . ?
C24 N2 C28 119.1(13) . . ?
C24 N2 Ir1 117.3(9) . . ?
C28 N2 Ir1 123.6(11) . . ?
C29 N3 C33 124.2(11) . . ?
C29 N3 Ir1 125.4(10) . . ?
C33 N3 Ir1 110.3(8) . . ?
C34 O1 Ir1 114.7(8) . . ?
C32 O3 H3 110.5 . . ?
C7 S1 C8 89.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        26.61
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.234
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2082464'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 Ir N3 O3 S'
_chemical_formula_weight         744.81

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8035(6)
_cell_length_b                   8.8572(4)
_cell_length_c                   23.9095(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6980(10)
_cell_angle_gamma                90.00
_cell_volume                     2664.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      54.96

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32320
_diffrn_reflns_av_R_equivalents  0.6767
_diffrn_reflns_av_sigmaI/netI    0.2442
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.72
_reflns_number_total             5068
_reflns_number_gt                4880
_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)+(0.1743P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.223(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5068
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1454
_refine_ls_wR_factor_ref         0.3081
_refine_ls_wR_factor_gt          0.3053
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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 0.69608(2) 0.72566(3) 0.389934(12) 0.0251(4) Uani 1 1 d . . .
C1 C 0.8508(9) 0.7694(6) 0.4132(4) 0.026(2) Uani 1 1 d . . .
C2 C 0.9285(6) 0.8440(8) 0.3864(4) 0.0239(17) Uani 1 1 d . . .
C3 C 0.9205(5) 0.8968(10) 0.3301(3) 0.0293(16) Uani 1 1 d . . .
H3A H 0.8564 0.8829 0.3034 0.035 Uiso 1 1 calc R . .
C4 C 1.0071(6) 0.9696(13) 0.3138(4) 0.047(2) Uani 1 1 d . . .
H4A H 1.0021 1.0026 0.2755 0.057 Uiso 1 1 calc R . .
C5 C 1.1015(7) 0.9943(13) 0.3534(4) 0.050(3) Uani 1 1 d . . .
H5A H 1.1591 1.0466 0.3423 0.060 Uiso 1 1 calc R . .
C6 C 1.1102(6) 0.9437(9) 0.4073(3) 0.0344(16) Uani 1 1 d . . .
H6A H 1.1731 0.9630 0.4343 0.041 Uiso 1 1 calc R . .
C7 C 1.0264(6) 0.8624(10) 0.4236(3) 0.0260(15) Uani 1 1 d . . .
C8 C 0.8926(7) 0.7279(6) 0.4676(4) 0.0224(17) Uani 1 1 d . . .
C9 C 0.8250(5) 0.6516(7) 0.5011(3) 0.0199(13) Uani 1 1 d . . .
C10 C 0.8523(5) 0.5865(8) 0.5560(3) 0.0239(13) Uani 1 1 d . . .
C11 C 0.9569(5) 0.5860(9) 0.5901(3) 0.0293(15) Uani 1 1 d . . .
H11A H 1.0129 0.6362 0.5765 0.035 Uiso 1 1 calc R . .
C12 C 0.9773(5) 0.5170(11) 0.6403(3) 0.0368(18) Uani 1 1 d . . .
H12A H 1.0476 0.5200 0.6618 0.044 Uiso 1 1 calc R . .
C13 C 0.8978(7) 0.4388(10) 0.6630(4) 0.0333(18) Uani 1 1 d . . .
H13A H 0.9143 0.3877 0.6985 0.040 Uiso 1 1 calc R . .
C14 C 0.7947(6) 0.4397(9) 0.6316(3) 0.0299(15) Uani 1 1 d . . .
H14A H 0.7400 0.3892 0.6462 0.036 Uiso 1 1 calc R . .
C15 C 0.7701(5) 0.5125(7) 0.5796(3) 0.0235(13) Uani 1 1 d . . .
C16 C 0.6669(5) 0.5056(8) 0.5461(3) 0.0249(13) Uani 1 1 d . . .
H16A H 0.6108 0.4573 0.5601 0.030 Uiso 1 1 calc R . .
C17 C 0.6494(5) 0.5689(7) 0.4937(3) 0.0245(15) Uani 1 1 d . . .
H17A H 0.5795 0.5646 0.4719 0.029 Uiso 1 1 calc R . .
C18 C 0.7249(5) 0.5325(7) 0.3513(3) 0.0217(13) Uani 1 1 d . . .
C19 C 0.7666(6) 0.3964(8) 0.3768(3) 0.0286(15) Uani 1 1 d . . .
H19A H 0.7836 0.3895 0.4171 0.034 Uiso 1 1 calc R . .
C20 C 0.7834(8) 0.2723(7) 0.3441(5) 0.028(2) Uani 1 1 d . . .
H20A H 0.8099 0.1814 0.3625 0.034 Uiso 1 1 calc R . .
C21 C 0.7625(10) 0.2778(8) 0.2856(5) 0.039(3) Uani 1 1 d . . .
H21A H 0.7762 0.1934 0.2635 0.047 Uiso 1 1 calc R . .
C22 C 0.7202(6) 0.4123(9) 0.2596(3) 0.0322(16) Uani 1 1 d . . .
H22A H 0.7041 0.4189 0.2193 0.039 Uiso 1 1 calc R . .
C23 C 0.7019(5) 0.5355(9) 0.2921(3) 0.0283(15) Uani 1 1 d . . .
C24 C 0.6628(6) 0.6805(9) 0.2673(3) 0.0265(15) Uani 1 1 d . . .
C25 C 0.6269(10) 0.7110(11) 0.2101(5) 0.040(2) Uani 1 1 d . . .
H25A H 0.6280 0.6330 0.1829 0.048 Uiso 1 1 calc R . .
C26 C 0.5901(8) 0.8508(12) 0.1918(4) 0.047(2) Uani 1 1 d . . .
H26A H 0.5659 0.8695 0.1524 0.057 Uiso 1 1 calc R . .
C27 C 0.5882(5) 0.9655(9) 0.2314(3) 0.0352(16) Uani 1 1 d . . .
H27A H 0.5626 1.0635 0.2199 0.042 Uiso 1 1 calc R . .
C28 C 0.6249(5) 0.9315(9) 0.2882(3) 0.0306(16) Uani 1 1 d . . .
H28A H 0.6241 1.0090 0.3155 0.037 Uiso 1 1 calc R . .
C29 C 0.7081(6) 1.0408(7) 0.4515(3) 0.0246(13) Uani 1 1 d . . .
H29A H 0.7832 1.0294 0.4578 0.030 Uiso 1 1 calc R . .
C30 C 0.6654(6) 1.1685(7) 0.4702(3) 0.0302(16) Uani 1 1 d . . .
H30A H 0.7112 1.2451 0.4886 0.036 Uiso 1 1 calc R . .
C31 C 0.5569(7) 1.1874(9) 0.4627(3) 0.0298(17) Uani 1 1 d . . .
H31A H 0.5272 1.2762 0.4756 0.036 Uiso 1 1 calc R . .
C32 C 0.4920(5) 1.0725(7) 0.4356(3) 0.0249(14) Uani 1 1 d . . .
C33 C 0.5381(6) 0.9451(8) 0.4160(3) 0.0239(13) Uani 1 1 d . . .
C34 C 0.4739(6) 0.8167(10) 0.3901(4) 0.0209(16) Uani 1 1 d . . .
N1 N 0.7257(5) 0.6381(7) 0.4703(2) 0.0219(12) Uani 1 1 d . . .
N2 N 0.6621(6) 0.7936(7) 0.3069(3) 0.0237(14) Uani 1 1 d . . .
N3 N 0.6451(4) 0.9292(6) 0.4238(3) 0.0235(12) Uani 1 1 d . . .
O1 O 0.5228(5) 0.6952(7) 0.3781(3) 0.0260(12) Uani 1 1 d . . .
O2 O 0.3750(4) 0.8265(6) 0.3817(3) 0.0305(13) Uani 1 1 d . . .
O3 O 0.3857(4) 1.0884(7) 0.4292(2) 0.0328(12) Uani 1 1 d . . .
S1 S 1.02682(17) 0.78337(18) 0.48966(11) 0.0264(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 1.994(11) . ?
Ir1 C18 2.011(6) . ?
Ir1 N1 2.041(6) . ?
Ir1 N2 2.044(7) . ?
Ir1 N3 2.128(6) . ?
Ir1 O1 2.200(6) . ?
C1 C8 1.361(14) . ?
C1 C2 1.440(11) . ?
C2 C7 1.404(11) . ?
C2 C3 1.411(11) . ?
C3 C4 1.400(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.409(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.348(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(10) . ?
C6 H6A 0.9500 . ?
C7 S1 1.726(8) . ?
C8 C9 1.451(10) . ?
C8 S1 1.771(9) . ?
C9 N1 1.351(9) . ?
C9 C10 1.417(10) . ?
C10 C11 1.433(9) . ?
C10 C15 1.440(9) . ?
C11 C12 1.329(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.420(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.414(9) . ?
C16 C17 1.353(10) . ?
C16 H16A 0.9500 . ?
C17 N1 1.359(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.411(9) . ?
C18 C23 1.391(10) . ?
C19 C20 1.389(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.373(17) . ?
C20 H20A 0.9500 . ?
C21 C22 1.405(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.463(10) . ?
C24 N2 1.379(11) . ?
C24 C25 1.387(13) . ?
C25 C26 1.368(15) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.384(11) . ?
C27 H27A 0.9500 . ?
C28 N2 1.356(10) . ?
C28 H28A 0.9500 . ?
C29 N3 1.366(9) . ?
C29 C30 1.368(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.377(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(12) . ?
C31 H31A 0.9500 . ?
C32 O3 1.348(8) . ?
C32 C33 1.395(9) . ?
C33 N3 1.355(9) . ?
C33 C34 1.471(11) . ?
C34 O2 1.247(10) . ?
C34 O1 1.304(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C18 92.1(3) . . ?
C1 Ir1 N1 79.0(3) . . ?
C18 Ir1 N1 95.2(3) . . ?
C1 Ir1 N2 103.6(3) . . ?
C18 Ir1 N2 80.1(3) . . ?
N1 Ir1 N2 174.7(3) . . ?
C1 Ir1 N3 95.0(2) . . ?
C18 Ir1 N3 172.4(2) . . ?
N1 Ir1 N3 88.8(2) . . ?
N2 Ir1 N3 95.5(2) . . ?
C1 Ir1 O1 170.3(3) . . ?
C18 Ir1 O1 95.9(2) . . ?
N1 Ir1 O1 94.7(2) . . ?
N2 Ir1 O1 83.3(3) . . ?
N3 Ir1 O1 77.3(2) . . ?
C8 C1 C2 111.5(9) . . ?
C8 C1 Ir1 114.1(6) . . ?
C2 C1 Ir1 134.3(7) . . ?
C7 C2 C3 117.7(7) . . ?
C7 C2 C1 112.4(8) . . ?
C3 C2 C1 130.0(8) . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 120.6(8) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.3(8) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 C6 121.3(7) . . ?
C2 C7 S1 112.5(6) . . ?
C6 C7 S1 126.0(6) . . ?
C1 C8 C9 119.0(8) . . ?
C1 C8 S1 113.4(6) . . ?
C9 C8 S1 127.6(7) . . ?
N1 C9 C10 120.9(6) . . ?
N1 C9 C8 109.7(7) . . ?
C10 C9 C8 129.2(7) . . ?
C9 C10 C11 124.9(6) . . ?
C9 C10 C15 118.5(6) . . ?
C11 C10 C15 116.7(6) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 122.3(7) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C14 C13 C12 117.9(7) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 C10 120.2(6) . . ?
C16 C15 C10 118.1(6) . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
C16 C17 N1 124.1(7) . . ?
C16 C17 H17A 118.0 . . ?
N1 C17 H17A 118.0 . . ?
C19 C18 C23 116.6(6) . . ?
C19 C18 Ir1 128.0(5) . . ?
C23 C18 Ir1 115.4(5) . . ?
C20 C19 C18 121.2(7) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 121.6(7) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 117.8(7) . . ?
C20 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
C23 C22 C21 120.8(8) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C18 122.0(7) . . ?
C22 C23 C24 123.0(7) . . ?
C18 C23 C24 114.9(7) . . ?
N2 C24 C25 119.5(8) . . ?
N2 C24 C23 113.9(7) . . ?
C25 C24 C23 126.6(8) . . ?
C26 C25 C24 121.5(10) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C27 C26 C25 119.5(8) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 117.5(7) . . ?
C26 C27 H27A 121.3 . . ?
C28 C27 H27A 121.3 . . ?
N2 C28 C27 123.7(8) . . ?
N2 C28 H28A 118.2 . . ?
C27 C28 H28A 118.2 . . ?
N3 C29 C30 121.4(6) . . ?
N3 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C31 C30 C29 120.9(7) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 118.1(7) . . ?
C30 C31 H31A 120.9 . . ?
C32 C31 H31A 120.9 . . ?
O3 C32 C33 121.8(7) . . ?
O3 C32 C31 118.6(7) . . ?
C33 C32 C31 119.6(6) . . ?
N3 C33 C32 121.2(6) . . ?
N3 C33 C34 116.8(6) . . ?
C32 C33 C34 121.9(6) . . ?
O2 C34 O1 122.5(8) . . ?
O2 C34 C33 119.0(7) . . ?
O1 C34 C33 118.5(7) . . ?
C9 N1 C17 119.4(6) . . ?
C9 N1 Ir1 118.1(5) . . ?
C17 N1 Ir1 122.5(5) . . ?
C24 N2 C28 118.3(8) . . ?
C24 N2 Ir1 115.2(5) . . ?
C28 N2 Ir1 125.7(6) . . ?
C33 N3 C29 118.9(6) . . ?
C33 N3 Ir1 114.1(5) . . ?
C29 N3 Ir1 127.0(4) . . ?
C34 O1 Ir1 112.6(5) . . ?
C7 S1 C8 90.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 Ir1 C1 C8 -97.6(5) . . . . ?
N1 Ir1 C1 C8 -2.7(5) . . . . ?
N2 Ir1 C1 C8 -177.9(5) . . . . ?
N3 Ir1 C1 C8 85.2(5) . . . . ?
O1 Ir1 C1 C8 47.6(14) . . . . ?
C18 Ir1 C1 C2 86.8(7) . . . . ?
N1 Ir1 C1 C2 -178.3(7) . . . . ?
N2 Ir1 C1 C2 6.5(7) . . . . ?
N3 Ir1 C1 C2 -90.5(7) . . . . ?
O1 Ir1 C1 C2 -128.0(15) . . . . ?
C8 C1 C2 C7 -3.0(9) . . . . ?
Ir1 C1 C2 C7 172.7(6) . . . . ?
C8 C1 C2 C3 176.0(8) . . . . ?
Ir1 C1 C2 C3 -8.3(12) . . . . ?
C7 C2 C3 C4 -2.3(13) . . . . ?
C1 C2 C3 C4 178.7(8) . . . . ?
C2 C3 C4 C5 -1.7(15) . . . . ?
C3 C4 C5 C6 2.0(17) . . . . ?
C4 C5 C6 C7 1.8(15) . . . . ?
C3 C2 C7 C6 6.2(13) . . . . ?
C1 C2 C7 C6 -174.7(7) . . . . ?
C3 C2 C7 S1 -176.6(6) . . . . ?
C1 C2 C7 S1 2.5(9) . . . . ?
C5 C6 C7 C2 -6.1(14) . . . . ?
C5 C6 C7 S1 177.2(8) . . . . ?
C2 C1 C8 C9 179.8(6) . . . . ?
Ir1 C1 C8 C9 3.1(8) . . . . ?
C2 C1 C8 S1 2.2(8) . . . . ?
Ir1 C1 C8 S1 -174.5(3) . . . . ?
C1 C8 C9 N1 -1.4(9) . . . . ?
S1 C8 C9 N1 175.8(5) . . . . ?
C1 C8 C9 C10 173.9(6) . . . . ?
S1 C8 C9 C10 -8.9(11) . . . . ?
N1 C9 C10 C11 175.6(7) . . . . ?
C8 C9 C10 C11 0.7(12) . . . . ?
N1 C9 C10 C15 -3.3(10) . . . . ?
C8 C9 C10 C15 -178.2(7) . . . . ?
C9 C10 C11 C12 -177.1(8) . . . . ?
C15 C10 C11 C12 1.8(12) . . . . ?
C10 C11 C12 C13 0.5(14) . . . . ?
C11 C12 C13 C14 -1.9(14) . . . . ?
C12 C13 C14 C15 0.8(13) . . . . ?
C13 C14 C15 C16 176.1(7) . . . . ?
C13 C14 C15 C10 1.6(11) . . . . ?
C9 C10 C15 C14 176.2(7) . . . . ?
C11 C10 C15 C14 -2.8(10) . . . . ?
C9 C10 C15 C16 1.5(9) . . . . ?
C11 C10 C15 C16 -177.5(6) . . . . ?
C14 C15 C16 C17 -174.9(7) . . . . ?
C10 C15 C16 C17 -0.3(10) . . . . ?
C15 C16 C17 N1 0.9(10) . . . . ?
C1 Ir1 C18 C19 71.2(6) . . . . ?
N1 Ir1 C18 C19 -8.0(6) . . . . ?
N2 Ir1 C18 C19 174.7(6) . . . . ?
N3 Ir1 C18 C19 -130.0(16) . . . . ?
O1 Ir1 C18 C19 -103.3(6) . . . . ?
C1 Ir1 C18 C23 -107.9(5) . . . . ?
N1 Ir1 C18 C23 173.0(5) . . . . ?
N2 Ir1 C18 C23 -4.4(5) . . . . ?
N3 Ir1 C18 C23 51(2) . . . . ?
O1 Ir1 C18 C23 77.7(5) . . . . ?
C23 C18 C19 C20 -0.1(10) . . . . ?
Ir1 C18 C19 C20 -179.1(6) . . . . ?
C18 C19 C20 C21 1.6(13) . . . . ?
C19 C20 C21 C22 -2.0(14) . . . . ?
C20 C21 C22 C23 0.9(13) . . . . ?
C21 C22 C23 C18 0.6(12) . . . . ?
C21 C22 C23 C24 177.0(8) . . . . ?
C19 C18 C23 C22 -0.9(10) . . . . ?
Ir1 C18 C23 C22 178.2(5) . . . . ?
C19 C18 C23 C24 -177.6(6) . . . . ?
Ir1 C18 C23 C24 1.5(8) . . . . ?
C22 C23 C24 N2 -172.5(7) . . . . ?
C18 C23 C24 N2 4.2(10) . . . . ?
C22 C23 C24 C25 8.3(14) . . . . ?
C18 C23 C24 C25 -175.0(9) . . . . ?
N2 C24 C25 C26 -0.5(16) . . . . ?
C23 C24 C25 C26 178.7(9) . . . . ?
C24 C25 C26 C27 -0.1(16) . . . . ?
C25 C26 C27 C28 0.3(13) . . . . ?
C26 C27 C28 N2 -0.1(11) . . . . ?
N3 C29 C30 C31 1.2(11) . . . . ?
C29 C30 C31 C32 0.2(11) . . . . ?
C30 C31 C32 O3 178.6(6) . . . . ?
C30 C31 C32 C33 -1.5(10) . . . . ?
O3 C32 C33 N3 -178.6(6) . . . . ?
C31 C32 C33 N3 1.6(10) . . . . ?
O3 C32 C33 C34 -3.7(11) . . . . ?
C31 C32 C33 C34 176.4(7) . . . . ?
N3 C33 C34 O2 -179.6(7) . . . . ?
C32 C33 C34 O2 5.3(12) . . . . ?
N3 C33 C34 O1 2.1(11) . . . . ?
C32 C33 C34 O1 -173.0(7) . . . . ?
C10 C9 N1 C17 3.9(9) . . . . ?
C8 C9 N1 C17 179.6(6) . . . . ?
C10 C9 N1 Ir1 -176.7(5) . . . . ?
C8 C9 N1 Ir1 -1.0(7) . . . . ?
C16 C17 N1 C9 -2.7(10) . . . . ?
C16 C17 N1 Ir1 177.9(5) . . . . ?
C1 Ir1 N1 C9 2.0(5) . . . . ?
C18 Ir1 N1 C9 93.1(5) . . . . ?
N2 Ir1 N1 C9 122(3) . . . . ?
N3 Ir1 N1 C9 -93.3(5) . . . . ?
O1 Ir1 N1 C9 -170.5(5) . . . . ?
C1 Ir1 N1 C17 -178.6(5) . . . . ?
C18 Ir1 N1 C17 -87.5(5) . . . . ?
N2 Ir1 N1 C17 -58(3) . . . . ?
N3 Ir1 N1 C17 86.0(5) . . . . ?
O1 Ir1 N1 C17 8.9(5) . . . . ?
C25 C24 N2 C28 0.7(12) . . . . ?
C23 C24 N2 C28 -178.6(7) . . . . ?
C25 C24 N2 Ir1 171.4(7) . . . . ?
C23 C24 N2 Ir1 -7.8(9) . . . . ?
C27 C28 N2 C24 -0.4(11) . . . . ?
C27 C28 N2 Ir1 -170.1(5) . . . . ?
C1 Ir1 N2 C24 96.5(6) . . . . ?
C18 Ir1 N2 C24 6.8(6) . . . . ?
N1 Ir1 N2 C24 -23(3) . . . . ?
N3 Ir1 N2 C24 -166.9(6) . . . . ?
O1 Ir1 N2 C24 -90.5(6) . . . . ?
C1 Ir1 N2 C28 -93.5(7) . . . . ?
C18 Ir1 N2 C28 176.7(7) . . . . ?
N1 Ir1 N2 C28 147(3) . . . . ?
N3 Ir1 N2 C28 3.0(7) . . . . ?
O1 Ir1 N2 C28 79.5(7) . . . . ?
C32 C33 N3 C29 -0.2(10) . . . . ?
C34 C33 N3 C29 -175.3(6) . . . . ?
C32 C33 N3 Ir1 -179.9(5) . . . . ?
C34 C33 N3 Ir1 5.0(9) . . . . ?
C30 C29 N3 C33 -1.2(10) . . . . ?
C30 C29 N3 Ir1 178.5(5) . . . . ?
C1 Ir1 N3 C33 179.4(5) . . . . ?
C18 Ir1 N3 C33 21(2) . . . . ?
N1 Ir1 N3 C33 -101.7(5) . . . . ?
N2 Ir1 N3 C33 75.2(5) . . . . ?
O1 Ir1 N3 C33 -6.6(5) . . . . ?
C1 Ir1 N3 C29 -0.3(6) . . . . ?
C18 Ir1 N3 C29 -159.0(16) . . . . ?
N1 Ir1 N3 C29 78.6(6) . . . . ?
N2 Ir1 N3 C29 -104.5(6) . . . . ?
O1 Ir1 N3 C29 173.7(6) . . . . ?
O2 C34 O1 Ir1 174.1(7) . . . . ?
C33 C34 O1 Ir1 -7.7(9) . . . . ?
C1 Ir1 O1 C34 46.2(15) . . . . ?
C18 Ir1 O1 C34 -168.8(6) . . . . ?
N1 Ir1 O1 C34 95.5(6) . . . . ?
N2 Ir1 O1 C34 -89.5(6) . . . . ?
N3 Ir1 O1 C34 7.7(6) . . . . ?
C2 C7 S1 C8 -1.1(7) . . . . ?
C6 C7 S1 C8 175.9(8) . . . . ?
C1 C8 S1 C7 -0.7(6) . . . . ?
C9 C8 S1 C7 -178.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.72
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         11.914
_refine_diff_density_min         -8.170
_refine_diff_density_rms         0.734
