# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2098731'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H30 Ir N3 O S2'
_chemical_formula_weight         909.06

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                   17.559(2)
_cell_length_b                   15.5739(19)
_cell_length_c                   16.146(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.022(2)
_cell_angle_gamma                90.00
_cell_volume                     4390.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4547
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.19

_exptl_crystal_description       neddle
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_type   ?
_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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22565
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.65
_reflns_number_total             8250
_reflns_number_gt                5917
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1067P)²+2.5397P] 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         8250
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1702
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.233044(18) 0.63135(2) 0.14750(2) 0.04441(15) Uani 1 1 d . . .
C1 C 0.4205(6) 0.5952(7) 0.3440(6) 0.065(3) Uani 1 1 d . . .
C2 C 0.4477(7) 0.5849(10) 0.4275(7) 0.090(4) Uani 1 1 d . . .
H2A H 0.4999 0.5800 0.4439 0.109 Uiso 1 1 calc R . .
C3 C 0.3955(8) 0.5823(9) 0.4852(7) 0.093(4) Uani 1 1 d . . .
H3A H 0.4122 0.5752 0.5413 0.111 Uiso 1 1 calc R . .
C4 C 0.3182(7) 0.5903(9) 0.4598(6) 0.086(4) Uani 1 1 d . . .
H4A H 0.2839 0.5885 0.4999 0.104 Uiso 1 1 calc R . .
C5 C 0.2902(6) 0.6007(7) 0.3778(6) 0.062(2) Uani 1 1 d . . .
H5A H 0.2378 0.6065 0.3631 0.075 Uiso 1 1 calc R . .
C6 C 0.3413(6) 0.6025(6) 0.3160(6) 0.055(2) Uani 1 1 d . . .
C7 C 0.3269(5) 0.6108(5) 0.2280(6) 0.049(2) Uani 1 1 d . . .
C8 C 0.3929(5) 0.6102(6) 0.1907(6) 0.054(2) Uani 1 1 d . . .
C9 C 0.3900(5) 0.6278(5) 0.1028(6) 0.049(2) Uani 1 1 d . . .
C10 C 0.3062(5) 0.6760(6) -0.0095(6) 0.057(2) Uani 1 1 d . . .
H10A H 0.2568 0.6919 -0.0302 0.068 Uiso 1 1 calc R . .
C11 C 0.3607(6) 0.6780(7) -0.0610(6) 0.060(2) Uani 1 1 d . . .
H11A H 0.3497 0.6978 -0.1153 0.072 Uiso 1 1 calc R . .
C12 C 0.4349(6) 0.6498(7) -0.0326(6) 0.061(3) Uani 1 1 d . . .
C13 C 0.4931(7) 0.6439(8) -0.0856(8) 0.085(4) Uani 1 1 d . . .
H13A H 0.4839 0.6629 -0.1404 0.102 Uiso 1 1 calc R . .
C14 C 0.5622(8) 0.6112(10) -0.0583(9) 0.103(5) Uani 1 1 d . . .
H14A H 0.6000 0.6082 -0.0945 0.123 Uiso 1 1 calc R . .
C15 C 0.5780(6) 0.5819(10) 0.0230(8) 0.097(4) Uani 1 1 d . . .
H15A H 0.6254 0.5581 0.0409 0.117 Uiso 1 1 calc R . .
C16 C 0.5229(6) 0.5887(8) 0.0758(7) 0.076(3) Uani 1 1 d . . .
H16A H 0.5338 0.5699 0.1305 0.091 Uiso 1 1 calc R . .
C17 C 0.4495(6) 0.6234(6) 0.0506(6) 0.058(2) Uani 1 1 d . . .
C18 C 0.2293(5) 0.8826(6) 0.2605(6) 0.053(2) Uani 1 1 d . . .
C19 C 0.2609(6) 0.9662(6) 0.2788(6) 0.064(3) Uani 1 1 d . . .
H19A H 0.2360 1.0069 0.3084 0.077 Uiso 1 1 calc R . .
C20 C 0.3311(7) 0.9822(7) 0.2494(7) 0.073(3) Uani 1 1 d . . .
H20A H 0.3544 1.0352 0.2607 0.088 Uiso 1 1 calc R . .
C21 C 0.3681(6) 0.9215(7) 0.2034(6) 0.068(3) Uani 1 1 d . . .
H21A H 0.4151 0.9341 0.1846 0.081 Uiso 1 1 calc R . .
C22 C 0.3335(5) 0.8420(6) 0.1863(6) 0.054(2) Uani 1 1 d . . .
H22A H 0.3576 0.8018 0.1554 0.065 Uiso 1 1 calc R . .
C23 C 0.2635(5) 0.8220(5) 0.2147(5) 0.0434(19) Uani 1 1 d . . .
C24 C 0.2208(4) 0.7445(5) 0.2043(5) 0.0416(18) Uani 1 1 d . . .
C25 C 0.1570(4) 0.7493(5) 0.2457(5) 0.0441(19) Uani 1 1 d . . .
C26 C 0.1120(5) 0.6723(6) 0.2515(5) 0.047(2) Uani 1 1 d . . .
C27 C 0.1148(6) 0.5232(6) 0.2224(6) 0.061(2) Uani 1 1 d . . .
H27A H 0.1395 0.4780 0.1986 0.073 Uiso 1 1 calc R . .
C28 C 0.0517(6) 0.5056(7) 0.2592(6) 0.067(3) Uani 1 1 d . . .
H28A H 0.0359 0.4493 0.2657 0.080 Uiso 1 1 calc R . .
C29 C 0.0098(6) 0.5749(7) 0.2878(6) 0.063(3) Uani 1 1 d . . .
C30 C -0.0616(7) 0.5641(9) 0.3200(7) 0.083(4) Uani 1 1 d . . .
H30A H -0.0820 0.5092 0.3226 0.099 Uiso 1 1 calc R . .
C31 C -0.1017(8) 0.6330(10) 0.3478(10) 0.094(4) Uani 1 1 d . . .
H31A H -0.1479 0.6244 0.3699 0.112 Uiso 1 1 calc R . .
C32 C -0.0718(6) 0.7155(10) 0.3422(7) 0.086(4) Uani 1 1 d . . .
H32A H -0.0996 0.7623 0.3585 0.103 Uiso 1 1 calc R . .
C33 C -0.0029(6) 0.7289(7) 0.3136(6) 0.066(3) Uani 1 1 d . . .
H33A H 0.0162 0.7845 0.3120 0.079 Uiso 1 1 calc R . .
C34 C 0.0404(5) 0.6603(7) 0.2862(6) 0.055(2) Uani 1 1 d . . .
C35 C 0.0988(5) 0.7308(6) 0.0476(5) 0.051(2) Uani 1 1 d . . .
C36 C 0.0242(5) 0.7311(7) 0.0640(7) 0.068(3) Uani 1 1 d . . .
H36A H 0.0002 0.6799 0.0754 0.082 Uiso 1 1 calc R . .
C37 C -0.0166(7) 0.8095(8) 0.0638(8) 0.089(4) Uani 1 1 d . . .
H37A H -0.0674 0.8099 0.0753 0.106 Uiso 1 1 calc R . .
C38 C 0.0191(8) 0.8852(7) 0.0464(9) 0.085(4) Uani 1 1 d . . .
H38A H -0.0076 0.9368 0.0461 0.102 Uiso 1 1 calc R . .
C39 C 0.0930(8) 0.8846(7) 0.0298(8) 0.078(3) Uani 1 1 d . . .
H39A H 0.1166 0.9359 0.0175 0.093 Uiso 1 1 calc R . .
C40 C 0.1337(6) 0.8089(7) 0.0311(7) 0.067(3) Uani 1 1 d . . .
H40A H 0.1848 0.8096 0.0208 0.081 Uiso 1 1 calc R . .
C41 C 0.1156(5) 0.5937(6) -0.0021(5) 0.050(2) Uani 1 1 d . . .
H41A H 0.0724 0.6083 -0.0376 0.060 Uiso 1 1 calc R . .
C42 C 0.1445(5) 0.5098(6) -0.0131(5) 0.052(2) Uani 1 1 d . . .
C43 C 0.1101(6) 0.4642(7) -0.0842(6) 0.065(3) Uani 1 1 d . . .
H43A H 0.0705 0.4899 -0.1182 0.077 Uiso 1 1 calc R . .
C44 C 0.1338(7) 0.3840(7) -0.1034(7) 0.076(3) Uani 1 1 d . . .
H44A H 0.1121 0.3567 -0.1514 0.091 Uiso 1 1 calc R . .
C45 C 0.1899(7) 0.3437(7) -0.0518(7) 0.075(3) Uani 1 1 d . . .
H45A H 0.2048 0.2881 -0.0638 0.090 Uiso 1 1 calc R . .
C46 C 0.2243(7) 0.3855(6) 0.0184(8) 0.071(3) Uani 1 1 d . . .
H46A H 0.2622 0.3571 0.0525 0.085 Uiso 1 1 calc R . .
C47 C 0.2040(5) 0.4689(5) 0.0393(5) 0.049(2) Uani 1 1 d . . .
N1 N 0.3190(4) 0.6518(5) 0.0729(4) 0.0487(17) Uani 1 1 d . . .
N2 N 0.1452(4) 0.6042(5) 0.2180(4) 0.0489(17) Uani 1 1 d . . .
N3 N 0.1405(4) 0.6523(5) 0.0498(5) 0.0483(17) Uani 1 1 d . . .
O1 O 0.2395(3) 0.5035(4) 0.1046(4) 0.0567(16) Uani 1 1 d . . .
S1 S 0.47557(15) 0.5995(2) 0.26123(16) 0.0744(8) Uani 1 1 d . . .
S2 S 0.14426(14) 0.84651(16) 0.29456(17) 0.0578(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 C24 2.008(8) . ?
Ir1 C7 2.015(9) . ?
Ir1 N1 2.052(7) . ?
Ir1 N2 2.055(7) . ?
Ir1 O1 2.115(6) . ?
Ir1 N3 2.167(7) . ?
C1 C2 1.392(14) . ?
C1 C6 1.421(13) . ?
C1 S1 1.732(11) . ?
C2 C3 1.374(16) . ?
C3 C4 1.381(16) . ?
C4 C5 1.374(14) . ?
C5 C6 1.410(13) . ?
C6 C7 1.423(13) . ?
C7 C8 1.361(13) . ?
C8 C9 1.441(13) . ?
C8 S1 1.756(9) . ?
C9 N1 1.342(11) . ?
C9 C17 1.411(13) . ?
C10 C11 1.332(12) . ?
C10 N1 1.378(11) . ?
C11 C12 1.406(14) . ?
C12 C17 1.403(14) . ?
C12 C13 1.404(15) . ?
C13 C14 1.345(18) . ?
C14 C15 1.390(18) . ?
C15 C16 1.359(14) . ?
C16 C17 1.418(14) . ?
C18 C23 1.375(12) . ?
C18 C19 1.433(12) . ?
C18 S2 1.738(10) . ?
C19 C20 1.389(13) . ?
C20 C21 1.404(14) . ?
C21 C22 1.393(14) . ?
C22 C23 1.392(12) . ?
C23 C24 1.423(11) . ?
C24 C25 1.365(11) . ?
C25 C26 1.445(12) . ?
C25 S2 1.733(8) . ?
C26 N2 1.350(12) . ?
C26 C34 1.440(12) . ?
C27 C28 1.339(13) . ?
C27 N2 1.374(12) . ?
C28 C29 1.410(14) . ?
C29 C30 1.417(14) . ?
C29 C34 1.435(14) . ?
C30 C31 1.384(18) . ?
C31 C32 1.395(17) . ?
C32 C33 1.356(13) . ?
C33 C34 1.410(14) . ?
C35 C36 1.362(12) . ?
C35 C40 1.400(13) . ?
C35 N3 1.423(11) . ?
C36 C37 1.416(14) . ?
C37 C38 1.378(17) . ?
C38 C39 1.352(17) . ?
C39 C40 1.379(15) . ?
C41 N3 1.285(11) . ?
C41 C42 1.419(13) . ?
C42 C47 1.425(13) . ?
C42 C43 1.429(13) . ?
C43 C44 1.362(14) . ?
C44 C45 1.374(17) . ?
C45 C46 1.389(15) . ?
C46 C47 1.398(12) . ?
C47 O1 1.284(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ir1 C7 88.0(3) . . ?
C24 Ir1 N1 104.6(3) . . ?
C7 Ir1 N1 78.5(3) . . ?
C24 Ir1 N2 78.7(3) . . ?
C7 Ir1 N2 102.8(3) . . ?
N1 Ir1 N2 176.5(3) . . ?
C24 Ir1 O1 170.9(3) . . ?
C7 Ir1 O1 89.7(3) . . ?
N1 Ir1 O1 83.5(3) . . ?
N2 Ir1 O1 93.2(3) . . ?
C24 Ir1 N3 95.3(3) . . ?
C7 Ir1 N3 173.5(3) . . ?
N1 Ir1 N3 95.2(3) . . ?
N2 Ir1 N3 83.4(3) . . ?
O1 Ir1 N3 88.0(2) . . ?
C2 C1 C6 122.9(10) . . ?
C2 C1 S1 126.1(9) . . ?
C6 C1 S1 111.1(7) . . ?
C3 C2 C1 118.3(11) . . ?
C2 C3 C4 120.1(10) . . ?
C5 C4 C3 122.6(10) . . ?
C4 C5 C6 119.6(10) . . ?
C5 C6 C1 116.6(9) . . ?
C5 C6 C7 130.5(9) . . ?
C1 C6 C7 112.9(9) . . ?
C8 C7 C6 111.8(8) . . ?
C8 C7 Ir1 113.1(7) . . ?
C6 C7 Ir1 134.9(7) . . ?
C7 C8 C9 119.4(8) . . ?
C7 C8 S1 113.4(7) . . ?
C9 C8 S1 126.8(7) . . ?
N1 C9 C17 121.2(9) . . ?
N1 C9 C8 110.1(8) . . ?
C17 C9 C8 128.8(8) . . ?
C11 C10 N1 123.7(9) . . ?
C10 C11 C12 119.4(9) . . ?
C17 C12 C13 119.5(10) . . ?
C17 C12 C11 118.3(9) . . ?
C13 C12 C11 122.1(10) . . ?
C14 C13 C12 120.9(12) . . ?
C13 C14 C15 121.2(11) . . ?
C16 C15 C14 118.9(11) . . ?
C15 C16 C17 122.3(10) . . ?
C12 C17 C9 119.0(9) . . ?
C12 C17 C16 117.2(9) . . ?
C9 C17 C16 123.7(9) . . ?
C23 C18 C19 123.6(9) . . ?
C23 C18 S2 112.7(6) . . ?
C19 C18 S2 123.7(8) . . ?
C20 C19 C18 115.5(9) . . ?
C19 C20 C21 122.4(9) . . ?
C22 C21 C20 119.2(10) . . ?
C23 C22 C21 121.0(9) . . ?
C18 C23 C22 118.3(8) . . ?
C18 C23 C24 113.1(8) . . ?
C22 C23 C24 128.6(8) . . ?
C25 C24 C23 110.2(7) . . ?
C25 C24 Ir1 113.9(6) . . ?
C23 C24 Ir1 135.9(6) . . ?
C24 C25 C26 117.9(8) . . ?
C24 C25 S2 115.0(6) . . ?
C26 C25 S2 126.8(6) . . ?
N2 C26 C34 119.0(8) . . ?
N2 C26 C25 111.4(8) . . ?
C34 C26 C25 129.7(8) . . ?
C28 C27 N2 123.7(9) . . ?
C27 C28 C29 118.2(9) . . ?
C28 C29 C30 122.8(11) . . ?
C28 C29 C34 119.6(9) . . ?
C30 C29 C34 117.6(11) . . ?
C31 C30 C29 121.8(12) . . ?
C30 C31 C32 119.1(12) . . ?
C33 C32 C31 121.3(12) . . ?
C32 C33 C34 121.4(11) . . ?
C33 C34 C29 118.8(9) . . ?
C33 C34 C26 123.0(9) . . ?
C29 C34 C26 118.1(9) . . ?
C36 C35 C40 118.9(9) . . ?
C36 C35 N3 120.1(8) . . ?
C40 C35 N3 121.1(8) . . ?
C35 C36 C37 120.0(10) . . ?
C38 C37 C36 119.8(11) . . ?
C39 C38 C37 120.1(11) . . ?
C38 C39 C40 120.6(11) . . ?
C39 C40 C35 120.6(10) . . ?
N3 C41 C42 129.4(9) . . ?
C41 C42 C47 125.9(8) . . ?
C41 C42 C43 115.6(9) . . ?
C47 C42 C43 118.5(9) . . ?
C44 C43 C42 121.7(10) . . ?
C43 C44 C45 119.9(11) . . ?
C44 C45 C46 120.2(11) . . ?
C45 C46 C47 122.2(11) . . ?
O1 C47 C46 118.3(9) . . ?
O1 C47 C42 124.2(8) . . ?
C46 C47 C42 117.5(9) . . ?
C9 N1 C10 118.3(8) . . ?
C9 N1 Ir1 117.3(6) . . ?
C10 N1 Ir1 123.7(6) . . ?
C26 N2 C27 120.9(8) . . ?
C26 N2 Ir1 116.2(6) . . ?
C27 N2 Ir1 122.4(7) . . ?
C41 N3 C35 117.1(8) . . ?
C41 N3 Ir1 123.1(6) . . ?
C35 N3 Ir1 119.5(5) . . ?
C47 O1 Ir1 128.7(6) . . ?
C1 S1 C8 90.8(5) . . ?
C25 S2 C18 89.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.65
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.216

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.320 0.250 0.967 512 130 ' '
2 0.680 0.750 0.520 511 130 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2098733'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 Cl2 Ir N3 O S2'
_chemical_formula_weight         1106.19

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'
Cl Cl 0.1484 0.1585 '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                   10.792(4)
_cell_length_b                   16.057(5)
_cell_length_c                   29.052(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.608(7)
_cell_angle_gamma                90.00
_cell_volume                     5001(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    888
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      15.37

_exptl_crystal_description       neddle
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_type   ?
_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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27907
_diffrn_reflns_av_R_equivalents  0.2059
_diffrn_reflns_av_sigmaI/netI    0.2989
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.90
_reflns_number_total             10493
_reflns_number_gt                3667
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1025P)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         10493
_refine_ls_number_parameters     586
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2547
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.2590
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.64161(6) 0.18387(4) 0.18721(2) 0.0506(3) Uani 1 1 d . . .
C1 C 0.4678(16) 0.4268(10) 0.1601(6) 0.060(5) Uani 1 1 d . . .
C2 C 0.4657(18) 0.5067(11) 0.1415(7) 0.076(6) Uani 1 1 d . . .
H2A H 0.4021 0.5440 0.1459 0.091 Uiso 1 1 calc R . .
C3 C 0.558(2) 0.5280(12) 0.1169(8) 0.090(7) Uani 1 1 d . . .
H3A H 0.5604 0.5820 0.1054 0.108 Uiso 1 1 calc R . .
C4 C 0.6548(19) 0.4711(15) 0.1078(7) 0.094(7) Uani 1 1 d . . .
H4A H 0.7140 0.4861 0.0885 0.112 Uiso 1 1 calc R . .
C5 C 0.6578(17) 0.3941(11) 0.1281(7) 0.073(6) Uani 1 1 d . . .
H5A H 0.7225 0.3574 0.1244 0.087 Uiso 1 1 calc R . .
C6 C 0.5616(16) 0.3704(10) 0.1551(6) 0.057(5) Uani 1 1 d . . .
C7 C 0.5436(16) 0.2922(10) 0.1786(6) 0.059(5) Uani 1 1 d . . .
C8 C 0.4443(17) 0.2950(11) 0.2018(7) 0.064(5) Uani 1 1 d . . .
C9 C 0.4089(16) 0.2233(10) 0.2265(6) 0.051(4) Uani 1 1 d . . .
C10 C 0.4608(18) 0.0806(12) 0.2368(6) 0.069(5) Uani 1 1 d . . .
H10A H 0.5158 0.0372 0.2328 0.083 Uiso 1 1 calc R . .
C11 C 0.3636(19) 0.0644(11) 0.2592(6) 0.070(5) Uani 1 1 d . . .
H11A H 0.3488 0.0099 0.2678 0.084 Uiso 1 1 calc R . .
C12 C 0.2817(17) 0.1280(11) 0.2702(6) 0.062(5) Uani 1 1 d . . .
C13 C 0.182(2) 0.1209(16) 0.2948(7) 0.093(7) Uani 1 1 d . . .
H13A H 0.1609 0.0679 0.3043 0.112 Uiso 1 1 calc R . .
C14 C 0.1108(17) 0.1849(15) 0.3063(8) 0.087(6) Uani 1 1 d . . .
H14A H 0.0421 0.1762 0.3223 0.104 Uiso 1 1 calc R . .
C15 C 0.1452(18) 0.2678(14) 0.2929(7) 0.084(6) Uani 1 1 d . . .
H15A H 0.1008 0.3134 0.3020 0.101 Uiso 1 1 calc R . .
C16 C 0.2406(16) 0.2801(11) 0.2674(7) 0.071(6) Uani 1 1 d . . .
H16A H 0.2596 0.3337 0.2583 0.086 Uiso 1 1 calc R . .
C17 C 0.3119(15) 0.2116(10) 0.2546(6) 0.055(5) Uani 1 1 d . . .
C18 C 0.478(2) 0.1040(12) 0.0517(7) 0.081(7) Uani 1 1 d . . .
C19 C 0.376(2) 0.0699(14) 0.0232(8) 0.093(7) Uani 1 1 d . . .
H19A H 0.3813 0.0615 -0.0082 0.111 Uiso 1 1 calc R . .
C20 C 0.269(2) 0.0491(13) 0.0423(9) 0.099(9) Uani 1 1 d . . .
H20A H 0.2036 0.0240 0.0238 0.119 Uiso 1 1 calc R . .
C21 C 0.258(2) 0.0642(12) 0.0867(8) 0.094(7) Uani 1 1 d . . .
H21A H 0.1844 0.0500 0.0986 0.113 Uiso 1 1 calc R . .
C22 C 0.3572(19) 0.1019(10) 0.1164(7) 0.073(6) Uani 1 1 d . . .
H22A H 0.3471 0.1154 0.1468 0.087 Uiso 1 1 calc R . .
C23 C 0.4732(19) 0.1185(10) 0.0980(8) 0.069(6) Uani 1 1 d . . .
C24 C 0.5868(17) 0.1549(10) 0.1241(6) 0.060(5) Uani 1 1 d U . .
C25 C 0.666(2) 0.1614(10) 0.0918(6) 0.073(6) Uani 1 1 d . . .
C26 C 0.7877(18) 0.1973(9) 0.1098(6) 0.057(5) Uani 1 1 d . . .
C27 C 0.9056(19) 0.2434(12) 0.1793(7) 0.073(6) Uani 1 1 d . . .
H27A H 0.9094 0.2545 0.2108 0.088 Uiso 1 1 calc R . .
C28 C 1.0075(17) 0.2557(13) 0.1571(9) 0.087(7) Uani 1 1 d . . .
H28A H 1.0798 0.2756 0.1741 0.104 Uiso 1 1 calc R . .
C29 C 1.009(2) 0.2400(13) 0.1103(9) 0.078(6) Uani 1 1 d . . .
C30 C 1.111(2) 0.2535(14) 0.0883(11) 0.113(10) Uani 1 1 d . . .
H30A H 1.1845 0.2718 0.1049 0.135 Uiso 1 1 calc R . .
C31 C 1.105(3) 0.2398(15) 0.0396(14) 0.124(12) Uani 1 1 d . . .
H31A H 1.1733 0.2530 0.0240 0.148 Uiso 1 1 calc R . .
C32 C 1.002(4) 0.2080(18) 0.0166(10) 0.127(11) Uani 1 1 d . . .
H32A H 1.0010 0.1934 -0.0144 0.153 Uiso 1 1 calc R . .
C33 C 0.900(2) 0.1970(14) 0.0381(9) 0.106(8) Uani 1 1 d . . .
H33A H 0.8269 0.1791 0.0208 0.127 Uiso 1 1 calc R . .
C34 C 0.899(2) 0.2114(11) 0.0856(8) 0.076(6) Uani 1 1 d . . .
C35 C 0.762(2) 0.0131(10) 0.1658(6) 0.066(5) Uani 1 1 d . . .
C36 C 0.8737(19) 0.0038(13) 0.1515(7) 0.084(7) Uani 1 1 d . . .
H36A H 0.9403 0.0332 0.1669 0.101 Uiso 1 1 calc R . .
C37 C 0.896(2) -0.0465(15) 0.1156(8) 0.094(7) Uani 1 1 d . . .
H37A H 0.9756 -0.0495 0.1064 0.113 Uiso 1 1 calc R . .
C38 C 0.800(2) -0.0931(13) 0.0928(7) 0.084(6) Uani 1 1 d . . .
H38A H 0.8117 -0.1270 0.0677 0.100 Uiso 1 1 calc R . .
C39 C 0.688(3) -0.0859(13) 0.1096(7) 0.095(7) Uani 1 1 d . . .
H39A H 0.6235 -0.1196 0.0963 0.114 Uiso 1 1 calc R . .
C40 C 0.6609(18) -0.0312(11) 0.1460(6) 0.070(6) Uani 1 1 d . . .
H40B H 0.5817 -0.0261 0.1554 0.084 Uiso 1 1 calc R . .
C41 C 0.7973(16) 0.0522(10) 0.2429(6) 0.059(5) Uani 1 1 d . . .
H41A H 0.8442 0.0035 0.2440 0.070 Uiso 1 1 calc R . .
C42 C 0.8010(14) 0.0975(11) 0.2865(6) 0.056(5) Uani 1 1 d . . .
C43 C 0.8580(14) 0.0578(10) 0.3258(6) 0.052(5) Uani 1 1 d . . .
H43A H 0.8896 0.0047 0.3220 0.063 Uiso 1 1 calc R . .
C44 C 0.8719(16) 0.0900(13) 0.3699(7) 0.065(5) Uani 1 1 d . . .
C45 C 0.8241(15) 0.1716(12) 0.3715(6) 0.062(5) Uani 1 1 d . . .
H45A H 0.8285 0.1965 0.4005 0.075 Uiso 1 1 calc R . .
C46 C 0.7708(15) 0.2188(11) 0.3339(6) 0.057(5) Uani 1 1 d . . .
C47 C 0.7590(12) 0.1853(10) 0.2895(6) 0.044(4) Uani 1 1 d . . .
C48 C 0.7253(17) 0.3071(12) 0.3415(7) 0.074(5) Uani 1 1 d . . .
C49 C 0.793(2) 0.3715(11) 0.3130(7) 0.096(7) Uani 1 1 d . . .
H49A H 0.8808 0.3702 0.3229 0.144 Uiso 1 1 calc R . .
H49B H 0.7611 0.4263 0.3178 0.144 Uiso 1 1 calc R . .
H49C H 0.7783 0.3577 0.2807 0.144 Uiso 1 1 calc R . .
C50 C 0.583(2) 0.3105(15) 0.3260(8) 0.128(10) Uani 1 1 d . . .
H50A H 0.5411 0.2709 0.3436 0.192 Uiso 1 1 calc R . .
H50B H 0.5674 0.2972 0.2936 0.192 Uiso 1 1 calc R . .
H50C H 0.5525 0.3655 0.3312 0.192 Uiso 1 1 calc R . .
C51 C 0.740(2) 0.3354(14) 0.3912(6) 0.110(8) Uani 1 1 d . . .
H51A H 0.6990 0.2965 0.4096 0.164 Uiso 1 1 calc R . .
H51B H 0.7024 0.3894 0.3932 0.164 Uiso 1 1 calc R . .
H51C H 0.8266 0.3385 0.4025 0.164 Uiso 1 1 calc R . .
C52 C 0.933(2) 0.0518(14) 0.4135(7) 0.087(7) Uani 1 1 d . . .
C53 C 1.045(2) 0.0990(12) 0.4331(6) 0.107(9) Uani 1 1 d . . .
H53A H 1.0201 0.1538 0.4418 0.161 Uiso 1 1 calc R . .
H53B H 1.1020 0.1033 0.4104 0.161 Uiso 1 1 calc R . .
H53C H 1.0840 0.0706 0.4600 0.161 Uiso 1 1 calc R . .
C54 C 0.845(2) 0.047(2) 0.4496(8) 0.170(14) Uani 1 1 d . . .
H54A H 0.8189 0.1023 0.4569 0.255 Uiso 1 1 calc R . .
H54B H 0.8858 0.0213 0.4770 0.255 Uiso 1 1 calc R . .
H54C H 0.7731 0.0148 0.4380 0.255 Uiso 1 1 calc R . .
C55 C 0.978(2) -0.0360(12) 0.4016(8) 0.131(11) Uani 1 1 d . . .
H55A H 1.0171 -0.0623 0.4293 0.196 Uiso 1 1 calc R . .
H55B H 1.0373 -0.0315 0.3795 0.196 Uiso 1 1 calc R . .
H55C H 0.9083 -0.0688 0.3888 0.196 Uiso 1 1 calc R . .
C56 C 0.455(3) 0.140(3) 0.5195(8) 0.28(3) Uani 1 1 d D . .
H56A H 0.4226 0.0844 0.5238 0.337 Uiso 1 1 calc R . .
H56B H 0.4572 0.1708 0.5482 0.337 Uiso 1 1 calc R . .
N1 N 0.4859(12) 0.1577(9) 0.2190(4) 0.050(4) Uani 1 1 d . . .
N2 N 0.7958(14) 0.2145(8) 0.1555(5) 0.055(4) Uani 1 1 d . . .
N3 N 0.7384(12) 0.0702(8) 0.2034(5) 0.052(4) Uani 1 1 d . . .
O1 O 0.7164(10) 0.2245(6) 0.2531(4) 0.061(3) Uani 1 1 d . . .
S1 S 0.3606(4) 0.3883(3) 0.19521(18) 0.0710(14) Uani 1 1 d . . .
S2 S 0.6196(6) 0.1293(4) 0.03520(18) 0.0923(18) Uani 1 1 d . . .
Cl1 Cl 0.3726(15) 0.1893(13) 0.4759(7) 0.56(2) Uani 1 1 d D . .
Cl2 Cl 0.6065(16) 0.1359(13) 0.4994(7) 0.393(11) Uani 1 1 d 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 C24 1.918(18) . ?
Ir1 C7 2.037(15) . ?
Ir1 N2 2.053(14) . ?
Ir1 N1 2.052(13) . ?
Ir1 O1 2.095(11) . ?
Ir1 N3 2.129(12) . ?
C1 C6 1.38(2) . ?
C1 C2 1.39(2) . ?
C1 S1 1.742(18) . ?
C2 C3 1.34(3) . ?
C3 C4 1.43(3) . ?
C4 C5 1.37(2) . ?
C5 C6 1.42(2) . ?
C6 C7 1.45(2) . ?
C7 C8 1.33(2) . ?
C8 C9 1.43(2) . ?
C8 S1 1.748(17) . ?
C9 N1 1.375(19) . ?
C9 C17 1.41(2) . ?
C10 C11 1.32(2) . ?
C10 N1 1.38(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.37(2) . ?
C12 C17 1.47(2) . ?
C13 C14 1.34(3) . ?
C14 C15 1.45(3) . ?
C15 C16 1.35(2) . ?
C16 C17 1.42(2) . ?
C18 C23 1.37(2) . ?
C18 C19 1.41(3) . ?
C18 S2 1.71(2) . ?
C19 C20 1.38(3) . ?
C20 C21 1.33(3) . ?
C21 C22 1.43(2) . ?
C22 C23 1.44(3) . ?
C23 C24 1.48(2) . ?
C24 C25 1.34(2) . ?
C25 C26 1.47(2) . ?
C25 S2 1.741(18) . ?
C26 N2 1.348(19) . ?
C26 C34 1.47(3) . ?
C27 C28 1.35(2) . ?
C27 N2 1.38(2) . ?
C28 C29 1.38(3) . ?
C29 C30 1.35(3) . ?
C29 C34 1.40(3) . ?
C30 C31 1.43(3) . ?
C31 C32 1.33(4) . ?
C32 C33 1.34(3) . ?
C33 C34 1.40(3) . ?
C35 C36 1.33(3) . ?
C35 C40 1.37(2) . ?
C35 N3 1.47(2) . ?
C36 C37 1.36(3) . ?
C37 C38 1.38(3) . ?
C38 C39 1.36(3) . ?
C39 C40 1.43(3) . ?
C41 N3 1.279(18) . ?
C41 C42 1.46(2) . ?
C42 C43 1.39(2) . ?
C42 C47 1.49(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.41(2) . ?
C44 C52 1.49(2) . ?
C45 C46 1.40(2) . ?
C46 C47 1.39(2) . ?
C46 C48 1.53(2) . ?
C47 O1 1.269(17) . ?
C48 C51 1.50(2) . ?
C48 C50 1.55(3) . ?
C48 C49 1.56(3) . ?
C52 C53 1.48(2) . ?
C52 C54 1.49(3) . ?
C52 C55 1.54(3) . ?
C56 Cl1 1.664(17) . ?
C56 Cl2 1.798(19) . ?

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
C24 Ir1 C7 89.5(7) . . ?
C24 Ir1 N2 78.8(7) . . ?
C7 Ir1 N2 100.2(6) . . ?
C24 Ir1 N1 101.7(7) . . ?
C7 Ir1 N1 77.9(6) . . ?
N2 Ir1 N1 178.0(5) . . ?
C24 Ir1 O1 173.4(6) . . ?
C7 Ir1 O1 89.2(6) . . ?
N2 Ir1 O1 95.1(6) . . ?
N1 Ir1 O1 84.4(5) . . ?
C24 Ir1 N3 95.3(6) . . ?
C7 Ir1 N3 173.9(7) . . ?
N2 Ir1 N3 84.4(5) . . ?
N1 Ir1 N3 97.5(5) . . ?
O1 Ir1 N3 86.4(5) . . ?
C6 C1 C2 123.0(18) . . ?
C6 C1 S1 112.0(13) . . ?
C2 C1 S1 124.9(15) . . ?
C3 C2 C1 117.6(19) . . ?
C2 C3 C4 122.6(19) . . ?
C5 C4 C3 119(2) . . ?
C4 C5 C6 119.7(18) . . ?
C1 C6 C5 118.3(16) . . ?
C1 C6 C7 112.2(16) . . ?
C5 C6 C7 129.5(17) . . ?
C8 C7 C6 111.7(15) . . ?
C8 C7 Ir1 113.8(13) . . ?
C6 C7 Ir1 134.4(14) . . ?
C7 C8 C9 120.3(16) . . ?
C7 C8 S1 114.1(14) . . ?
C9 C8 S1 125.4(15) . . ?
N1 C9 C17 119.4(15) . . ?
N1 C9 C8 109.6(16) . . ?
C17 C9 C8 130.9(16) . . ?
C11 C10 N1 124.1(17) . . ?
C10 C11 C12 121.5(18) . . ?
C13 C12 C11 127.7(19) . . ?
C13 C12 C17 117.0(19) . . ?
C11 C12 C17 115.2(17) . . ?
C14 C13 C12 125(2) . . ?
C13 C14 C15 118(2) . . ?
C16 C15 C14 121.1(19) . . ?
C15 C16 C17 120.2(19) . . ?
C9 C17 C16 120.7(16) . . ?
C9 C17 C12 120.4(15) . . ?
C16 C17 C12 118.9(17) . . ?
C23 C18 C19 122(2) . . ?
C23 C18 S2 111.6(16) . . ?
C19 C18 S2 126.1(19) . . ?
C20 C19 C18 119(2) . . ?
C21 C20 C19 121(2) . . ?
C20 C21 C22 121(2) . . ?
C21 C22 C23 119(2) . . ?
C18 C23 C22 117.4(19) . . ?
C18 C23 C24 117(2) . . ?
C22 C23 C24 125.9(19) . . ?
C25 C24 C23 103.3(17) . . ?
C25 C24 Ir1 119.8(15) . . ?
C23 C24 Ir1 136.8(15) . . ?
C24 C25 C26 113.3(16) . . ?
C24 C25 S2 119.9(17) . . ?
C26 C25 S2 126.8(16) . . ?
N2 C26 C25 112.5(17) . . ?
N2 C26 C34 118.3(18) . . ?
C25 C26 C34 129.1(19) . . ?
C28 C27 N2 120.5(19) . . ?
C27 C28 C29 123(2) . . ?
C30 C29 C28 123(3) . . ?
C30 C29 C34 120(2) . . ?
C28 C29 C34 117.1(19) . . ?
C29 C30 C31 120(3) . . ?
C32 C31 C30 120(3) . . ?
C31 C32 C33 120(3) . . ?
C32 C33 C34 123(3) . . ?
C29 C34 C33 117(2) . . ?
C29 C34 C26 120(2) . . ?
C33 C34 C26 123(2) . . ?
C36 C35 C40 121.2(18) . . ?
C36 C35 N3 122.8(18) . . ?
C40 C35 N3 116.0(18) . . ?
C35 C36 C37 124(2) . . ?
C36 C37 C38 120(2) . . ?
C39 C38 C37 115(2) . . ?
C38 C39 C40 126(2) . . ?
C35 C40 C39 114(2) . . ?
N3 C41 C42 128.9(16) . . ?
C43 C42 C41 116.8(16) . . ?
C43 C42 C47 119.8(16) . . ?
C41 C42 C47 123.1(14) . . ?
C44 C43 C42 125.8(17) . . ?
C43 C44 C45 112.3(16) . . ?
C43 C44 C52 128.9(19) . . ?
C45 C44 C52 118.8(18) . . ?
C46 C45 C44 126.7(16) . . ?
C47 C46 C45 120.1(16) . . ?
C47 C46 C48 119.9(15) . . ?
C45 C46 C48 120.0(17) . . ?
O1 C47 C46 124.5(16) . . ?
O1 C47 C42 120.4(14) . . ?
C46 C47 C42 115.1(14) . . ?
C51 C48 C46 115.0(16) . . ?
C51 C48 C50 104.9(17) . . ?
C46 C48 C50 108.4(15) . . ?
C51 C48 C49 107.9(17) . . ?
C46 C48 C49 111.2(17) . . ?
C50 C48 C49 109.2(18) . . ?
C53 C52 C44 112.0(17) . . ?
C53 C52 C54 108(2) . . ?
C44 C52 C54 111.2(19) . . ?
C53 C52 C55 106.8(19) . . ?
C44 C52 C55 107.8(18) . . ?
C54 C52 C55 111(2) . . ?
Cl1 C56 Cl2 101.3(13) . . ?
C9 N1 C10 118.7(15) . . ?
C9 N1 Ir1 117.1(12) . . ?
C10 N1 Ir1 123.9(13) . . ?
C26 N2 C27 121.1(16) . . ?
C26 N2 Ir1 115.5(13) . . ?
C27 N2 Ir1 123.2(13) . . ?
C41 N3 C35 114.6(14) . . ?
C41 N3 Ir1 124.9(12) . . ?
C35 N3 Ir1 119.5(10) . . ?
C47 O1 Ir1 132.1(10) . . ?
C1 S1 C8 89.9(9) . . ?
C18 S2 C25 88.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.90
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.237
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2098732'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H34 Cl2 Ir N3 O2 S2'
_chemical_formula_weight         1024.01

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'
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'
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'
H H 0.0000 0.0000 '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                   18.169(5)
_cell_length_b                   14.436(4)
_cell_length_c                   16.263(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.568(6)
_cell_angle_gamma                90.00
_cell_volume                     4228(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2517
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      19.22

_exptl_crystal_description       neddle
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_type   ?
_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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22897
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         26.33
_reflns_number_total             8497
_reflns_number_gt                4642
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0544P)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         8497
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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 0.263532(19) 0.62161(2) 0.35019(2) 0.05761(14) Uani 1 1 d . . .
C1 C 0.0787(5) 0.5965(6) 0.1511(6) 0.078(3) Uani 1 1 d . . .
C2 C 0.0508(7) 0.5899(8) 0.0675(6) 0.108(4) Uani 1 1 d . . .
H2A H 0.0000 0.5925 0.0500 0.129 Uiso 1 1 calc R . .
C3 C 0.0990(8) 0.5797(9) 0.0132(7) 0.126(5) Uani 1 1 d . . .
H3A H 0.0813 0.5744 -0.0430 0.151 Uiso 1 1 calc R . .
C4 C 0.1751(7) 0.5767(8) 0.0381(7) 0.104(4) Uani 1 1 d . . .
H4A H 0.2073 0.5681 -0.0012 0.125 Uiso 1 1 calc R . .
C5 C 0.2038(6) 0.5864(6) 0.1219(6) 0.077(3) Uani 1 1 d . . .
H5A H 0.2548 0.5859 0.1384 0.092 Uiso 1 1 calc R . .
C6 C 0.1544(6) 0.5967(6) 0.1802(6) 0.071(3) Uani 1 1 d . . .
C7 C 0.1712(5) 0.6047(5) 0.2711(5) 0.063(2) Uani 1 1 d . . .
C8 C 0.1068(5) 0.6094(6) 0.3033(5) 0.065(2) Uani 1 1 d . . .
C9 C 0.1110(5) 0.6282(5) 0.3919(5) 0.063(2) Uani 1 1 d . . .
C10 C 0.1976(5) 0.6663(6) 0.5072(5) 0.066(2) Uani 1 1 d . . .
H10A H 0.2465 0.6782 0.5297 0.079 Uiso 1 1 calc R . .
C11 C 0.1438(6) 0.6713(6) 0.5570(6) 0.074(3) Uani 1 1 d . . .
H11A H 0.1562 0.6887 0.6121 0.089 Uiso 1 1 calc R . .
C12 C 0.0702(6) 0.6510(6) 0.5274(6) 0.072(3) Uani 1 1 d . . .
C13 C 0.0154(7) 0.6493(7) 0.5802(7) 0.092(3) Uani 1 1 d . . .
H13A H 0.0276 0.6657 0.6356 0.110 Uiso 1 1 calc R . .
C14 C -0.0550(7) 0.6243(8) 0.5519(8) 0.110(4) Uani 1 1 d . . .
H14A H -0.0914 0.6237 0.5871 0.132 Uiso 1 1 calc R . .
C15 C -0.0719(6) 0.5990(8) 0.4678(8) 0.102(4) Uani 1 1 d . . .
H15A H -0.1198 0.5798 0.4480 0.122 Uiso 1 1 calc R . .
C16 C -0.0199(6) 0.6018(7) 0.4145(7) 0.088(3) Uani 1 1 d . . .
H16A H -0.0333 0.5862 0.3591 0.105 Uiso 1 1 calc R . .
C17 C 0.0536(5) 0.6279(6) 0.4424(5) 0.064(2) Uani 1 1 d . . .
C18 C 0.2663(5) 0.8966(6) 0.2410(5) 0.061(2) Uani 1 1 d . . .
C19 C 0.2350(5) 0.9843(6) 0.2248(6) 0.077(3) Uani 1 1 d . . .
H19A H 0.2580 1.0281 0.1948 0.092 Uiso 1 1 calc R . .
C20 C 0.1700(6) 1.0036(7) 0.2540(6) 0.081(3) Uani 1 1 d . . .
H20A H 0.1487 1.0618 0.2443 0.097 Uiso 1 1 calc R . .
C21 C 0.1340(5) 0.9375(7) 0.2987(6) 0.077(3) Uani 1 1 d . . .
H21A H 0.0885 0.9515 0.3161 0.093 Uiso 1 1 calc R . .
C22 C 0.1660(5) 0.8527(6) 0.3163(5) 0.069(3) Uani 1 1 d . . .
H22A H 0.1426 0.8099 0.3469 0.083 Uiso 1 1 calc R . .
C23 C 0.2341(5) 0.8294(6) 0.2884(5) 0.056(2) Uani 1 1 d . . .
C24 C 0.2745(4) 0.7443(5) 0.2963(5) 0.053(2) Uani 1 1 d . . .
C25 C 0.3346(5) 0.7493(5) 0.2535(5) 0.056(2) Uani 1 1 d . . .
C26 C 0.3797(5) 0.6679(6) 0.2467(5) 0.056(2) Uani 1 1 d . . .
C27 C 0.3784(6) 0.5080(7) 0.2781(6) 0.076(3) Uani 1 1 d . . .
H27A H 0.3548 0.4577 0.2991 0.092 Uiso 1 1 calc R . .
C28 C 0.4436(6) 0.4948(7) 0.2449(6) 0.083(3) Uani 1 1 d . . .
H28A H 0.4626 0.4352 0.2419 0.099 Uiso 1 1 calc R . .
C29 C 0.4814(6) 0.5694(8) 0.2158(5) 0.073(3) Uani 1 1 d . . .
C30 C 0.5511(6) 0.5596(8) 0.1883(6) 0.088(3) Uani 1 1 d . . .
H30A H 0.5727 0.5012 0.1886 0.106 Uiso 1 1 calc R . .
C31 C 0.5879(7) 0.6335(9) 0.1615(7) 0.101(4) Uani 1 1 d . . .
H31A H 0.6346 0.6255 0.1451 0.121 Uiso 1 1 calc R . .
C32 C 0.5555(6) 0.7213(9) 0.1584(6) 0.096(3) Uani 1 1 d . . .
H32A H 0.5792 0.7712 0.1372 0.115 Uiso 1 1 calc R . .
C33 C 0.4881(6) 0.7334(7) 0.1871(6) 0.081(3) Uani 1 1 d . . .
H33A H 0.4681 0.7927 0.1878 0.097 Uiso 1 1 calc R . .
C34 C 0.4490(5) 0.6589(6) 0.2151(5) 0.061(2) Uani 1 1 d . . .
C35 C 0.3951(5) 0.7243(6) 0.4525(5) 0.061(2) Uani 1 1 d . . .
C36 C 0.4681(6) 0.7234(7) 0.4396(6) 0.084(3) Uani 1 1 d . . .
H36A H 0.4912 0.6673 0.4312 0.100 Uiso 1 1 calc R . .
C37 C 0.5088(6) 0.8068(9) 0.4390(7) 0.099(3) Uani 1 1 d . . .
H37A H 0.5575 0.8070 0.4273 0.119 Uiso 1 1 calc R . .
C38 C 0.4750(9) 0.8852(8) 0.4558(8) 0.113(4) Uani 1 1 d . . .
H38A H 0.5018 0.9402 0.4574 0.136 Uiso 1 1 calc R . .
C39 C 0.4023(8) 0.8884(7) 0.4709(8) 0.107(4) Uani 1 1 d . . .
H39A H 0.3805 0.9443 0.4827 0.129 Uiso 1 1 calc R . .
C40 C 0.3630(6) 0.8079(7) 0.4680(6) 0.086(3) Uani 1 1 d . . .
H40A H 0.3134 0.8094 0.4768 0.103 Uiso 1 1 calc R . .
C41 C 0.3759(5) 0.5769(7) 0.5017(5) 0.070(3) Uani 1 1 d . . .
H41A H 0.4178 0.5921 0.5385 0.084 Uiso 1 1 calc R . .
C42 C 0.3465(5) 0.4886(6) 0.5115(6) 0.068(2) Uani 1 1 d . . .
C43 C 0.3784(6) 0.4410(7) 0.5841(6) 0.086(3) Uani 1 1 d . . .
H43A H 0.4158 0.4691 0.6201 0.103 Uiso 1 1 calc R . .
C44 C 0.3543(7) 0.3545(8) 0.6014(7) 0.098(4) Uani 1 1 d . . .
H44A H 0.3739 0.3254 0.6504 0.118 Uiso 1 1 calc R . .
C45 C 0.3014(6) 0.3096(7) 0.5470(7) 0.090(3) Uani 1 1 d . . .
H45A H 0.2865 0.2500 0.5588 0.108 Uiso 1 1 calc R . .
C46 C 0.2707(6) 0.3529(7) 0.4756(6) 0.074(3) Uani 1 1 d . . .
C47 C 0.2899(5) 0.4459(6) 0.4569(6) 0.066(2) Uani 1 1 d . . .
C48 C 0.1953(7) 0.2196(8) 0.4328(8) 0.132(5) Uani 1 1 d . . .
H48A H 0.1581 0.2016 0.3882 0.198 Uiso 1 1 calc R . .
H48B H 0.1752 0.2160 0.4844 0.198 Uiso 1 1 calc R . .
H48C H 0.2372 0.1788 0.4345 0.198 Uiso 1 1 calc R . .
C49 C 0.1689(9) 1.3662(8) 0.2270(9) 0.154(6) Uani 1 1 d . . .
H49A H 0.1773 1.3923 0.2824 0.185 Uiso 1 1 calc R . .
H49B H 0.1729 1.4159 0.1876 0.185 Uiso 1 1 calc R . .
N1 N 0.1826(4) 0.6440(4) 0.4241(4) 0.0583(18) Uani 1 1 d . . .
N2 N 0.3483(4) 0.5943(5) 0.2805(4) 0.0592(18) Uani 1 1 d . . .
N3 N 0.3526(4) 0.6404(5) 0.4479(4) 0.0610(18) Uani 1 1 d . . .
O1 O 0.2560(3) 0.4825(4) 0.3899(4) 0.0699(16) Uani 1 1 d . . .
O2 O 0.2186(4) 0.3133(5) 0.4197(4) 0.094(2) Uani 1 1 d . . .
S1 S 0.02625(15) 0.60808(19) 0.23191(16) 0.0870(8) Uani 1 1 d . . .
S2 S 0.34555(13) 0.85570(15) 0.20480(15) 0.0677(6) Uani 1 1 d . . .
Cl1 Cl 0.0839(4) 1.3202(5) 0.2104(5) 0.285(4) Uani 1 1 d . . .
Cl2 Cl 0.2350(4) 1.2841(4) 0.2166(4) 0.277(3) 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 C7 1.991(9) . ?
Ir1 C24 1.997(8) . ?
Ir1 N1 2.043(7) . ?
Ir1 N2 2.066(7) . ?
Ir1 O1 2.120(6) . ?
Ir1 N3 2.131(6) . ?
C1 C2 1.391(12) . ?
C1 C6 1.394(12) . ?
C1 S1 1.730(10) . ?
C2 C3 1.331(16) . ?
C3 C4 1.389(16) . ?
C4 C5 1.400(12) . ?
C5 C6 1.399(12) . ?
C6 C7 1.473(12) . ?
C7 C8 1.345(12) . ?
C8 C9 1.458(11) . ?
C8 S1 1.744(8) . ?
C9 N1 1.357(10) . ?
C9 C17 1.411(12) . ?
C10 C11 1.351(12) . ?
C10 N1 1.381(10) . ?
C11 C12 1.391(12) . ?
C12 C13 1.398(13) . ?
C12 C17 1.415(12) . ?
C13 C14 1.351(14) . ?
C14 C15 1.411(15) . ?
C15 C16 1.363(14) . ?
C16 C17 1.404(12) . ?
C18 C19 1.399(11) . ?
C18 C23 1.411(11) . ?
C18 S2 1.731(9) . ?
C19 C20 1.358(12) . ?
C20 C21 1.412(12) . ?
C21 C22 1.369(12) . ?
C22 C23 1.414(11) . ?
C23 C24 1.429(10) . ?
C24 C25 1.372(11) . ?
C25 C26 1.446(11) . ?
C25 S2 1.751(8) . ?
C26 N2 1.357(10) . ?
C26 C34 1.426(11) . ?
C27 N2 1.364(10) . ?
C27 C28 1.378(12) . ?
C28 C29 1.395(13) . ?
C29 C30 1.404(13) . ?
C29 C34 1.418(12) . ?
C30 C31 1.361(14) . ?
C31 C32 1.396(13) . ?
C32 C33 1.377(13) . ?
C33 C34 1.399(12) . ?
C35 C36 1.370(12) . ?
C35 C40 1.379(11) . ?
C35 N3 1.433(10) . ?
C36 C37 1.414(12) . ?
C37 C38 1.332(14) . ?
C38 C39 1.375(16) . ?
C39 C40 1.361(13) . ?
C41 N3 1.299(10) . ?
C41 C42 1.400(11) . ?
C42 C47 1.409(12) . ?
C42 C43 1.421(12) . ?
C43 C44 1.365(13) . ?
C44 C45 1.379(13) . ?
C45 C46 1.370(13) . ?
C46 O2 1.351(11) . ?
C46 C47 1.429(12) . ?
C47 O1 1.292(10) . ?
C48 O2 1.441(11) . ?
C49 Cl1 1.670(16) . ?
C49 Cl2 1.711(15) . ?

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
C7 Ir1 C24 87.1(3) . . ?
C7 Ir1 N1 77.8(3) . . ?
C24 Ir1 N1 103.8(3) . . ?
C7 Ir1 N2 104.3(3) . . ?
C24 Ir1 N2 78.7(3) . . ?
N1 Ir1 N2 176.9(3) . . ?
C7 Ir1 O1 89.9(3) . . ?
C24 Ir1 O1 171.1(3) . . ?
N1 Ir1 O1 83.7(2) . . ?
N2 Ir1 O1 94.0(3) . . ?
C7 Ir1 N3 172.1(3) . . ?
C24 Ir1 N3 96.0(3) . . ?
N1 Ir1 N3 94.3(3) . . ?
N2 Ir1 N3 83.5(3) . . ?
O1 Ir1 N3 88.1(2) . . ?
C2 C1 C6 123.2(10) . . ?
C2 C1 S1 125.7(8) . . ?
C6 C1 S1 111.1(7) . . ?
C3 C2 C1 118.0(12) . . ?
C2 C3 C4 121.7(11) . . ?
C3 C4 C5 120.7(11) . . ?
C6 C5 C4 118.7(10) . . ?
C1 C6 C5 117.6(9) . . ?
C1 C6 C7 113.9(9) . . ?
C5 C6 C7 128.4(9) . . ?
C8 C7 C6 108.6(8) . . ?
C8 C7 Ir1 116.4(6) . . ?
C6 C7 Ir1 134.7(7) . . ?
C7 C8 C9 117.3(8) . . ?
C7 C8 S1 115.9(7) . . ?
C9 C8 S1 126.2(8) . . ?
N1 C9 C17 121.3(8) . . ?
N1 C9 C8 109.7(8) . . ?
C17 C9 C8 128.9(8) . . ?
C11 C10 N1 122.3(9) . . ?
C10 C11 C12 121.3(9) . . ?
C11 C12 C13 121.4(10) . . ?
C11 C12 C17 117.3(9) . . ?
C13 C12 C17 121.2(9) . . ?
C14 C13 C12 121.0(11) . . ?
C13 C14 C15 118.3(11) . . ?
C16 C15 C14 121.9(11) . . ?
C15 C16 C17 120.7(10) . . ?
C16 C17 C9 123.8(9) . . ?
C16 C17 C12 116.8(9) . . ?
C9 C17 C12 119.3(8) . . ?
C19 C18 C23 122.6(9) . . ?
C19 C18 S2 125.4(8) . . ?
C23 C18 S2 112.0(6) . . ?
C20 C19 C18 118.0(9) . . ?
C19 C20 C21 121.7(9) . . ?
C22 C21 C20 119.9(9) . . ?
C21 C22 C23 120.7(9) . . ?
C18 C23 C22 117.0(8) . . ?
C18 C23 C24 113.3(8) . . ?
C22 C23 C24 129.5(9) . . ?
C25 C24 C23 110.0(8) . . ?
C25 C24 Ir1 113.7(6) . . ?
C23 C24 Ir1 136.3(7) . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 S2 114.9(6) . . ?
C26 C25 S2 125.4(7) . . ?
N2 C26 C34 120.8(8) . . ?
N2 C26 C25 109.4(7) . . ?
C34 C26 C25 129.7(8) . . ?
N2 C27 C28 120.4(9) . . ?
C27 C28 C29 120.9(9) . . ?
C28 C29 C30 122.3(10) . . ?
C28 C29 C34 118.9(9) . . ?
C30 C29 C34 118.7(10) . . ?
C31 C30 C29 121.6(11) . . ?
C30 C31 C32 120.0(11) . . ?
C33 C32 C31 119.6(11) . . ?
C32 C33 C34 121.7(10) . . ?
C33 C34 C29 118.3(9) . . ?
C33 C34 C26 123.9(9) . . ?
C29 C34 C26 117.8(9) . . ?
C36 C35 C40 118.5(10) . . ?
C36 C35 N3 120.7(9) . . ?
C40 C35 N3 120.8(9) . . ?
C35 C36 C37 120.7(10) . . ?
C38 C37 C36 117.8(12) . . ?
C37 C38 C39 123.0(13) . . ?
C40 C39 C38 118.5(12) . . ?
C39 C40 C35 121.4(11) . . ?
N3 C41 C42 128.6(9) . . ?
C41 C42 C47 125.7(8) . . ?
C41 C42 C43 114.5(9) . . ?
C47 C42 C43 119.7(9) . . ?
C44 C43 C42 120.4(10) . . ?
C43 C44 C45 120.8(10) . . ?
C46 C45 C44 120.0(10) . . ?
O2 C46 C45 123.2(10) . . ?
O2 C46 C47 115.0(8) . . ?
C45 C46 C47 121.7(10) . . ?
O1 C47 C42 125.5(8) . . ?
O1 C47 C46 117.4(9) . . ?
C42 C47 C46 117.0(9) . . ?
Cl1 C49 Cl2 110.8(7) . . ?
C9 N1 C10 118.2(8) . . ?
C9 N1 Ir1 118.2(6) . . ?
C10 N1 Ir1 123.3(6) . . ?
C26 N2 C27 120.8(8) . . ?
C26 N2 Ir1 117.2(6) . . ?
C27 N2 Ir1 121.4(6) . . ?
C41 N3 C35 115.8(7) . . ?
C41 N3 Ir1 124.1(6) . . ?
C35 N3 Ir1 119.8(5) . . ?
C47 O1 Ir1 127.0(6) . . ?
C46 O2 C48 119.4(8) . . ?
C1 S1 C8 90.5(5) . . ?
C18 S2 C25 89.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.33
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.104
