# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Ir1K
_database_code_depnum_ccdc_archive 'CCDC 2234483'
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H20 Ir N3 S2), C H2 Cl2'
_chemical_formula_sum            'C59 H42 Cl2 Ir2 N6 S4'
_chemical_formula_weight         1418.52
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   9.4955(10)
_cell_length_b                   11.7819(12)
_cell_length_c                   14.2124(15)
_cell_angle_alpha                100.816(2)
_cell_angle_beta                 108.2920(10)
_cell_angle_gamma                111.1370(10)
_cell_volume                     1324.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      27.513
_cell_measurement_theta_min      2.408
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    5.324
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1425 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.6516.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9824
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -63.00   1.00    1.31    --  -39.95 125.00-150.00   29
  2  ω      5.00  34.00   1.00    1.31    --  -39.95  38.00-150.00   29
  3  ω    -29.00  -2.00   1.00    1.31    --  -39.95 125.00-150.00   27
  4  ω    -60.00   3.00   1.00    1.31    --  -39.95  38.00-150.00   63
  5  ω     42.00 107.00   1.00    5.24    --  105.48 -94.00  30.00   65
  6  ω     31.00  78.00   1.00    5.24    --  105.48 -94.00 120.00   47
  7  ω     25.00 140.00   1.00    5.24    --  105.48 -15.00 -30.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0678431000
_diffrn_orient_matrix_UB_12      -0.0805882000
_diffrn_orient_matrix_UB_13      0.0038907000
_diffrn_orient_matrix_UB_21      0.0950902000
_diffrn_orient_matrix_UB_22      -0.0571057000
_diffrn_orient_matrix_UB_23      0.0052215000
_diffrn_orient_matrix_UB_31      -0.0047691000
_diffrn_orient_matrix_UB_32      0.0113461000
_diffrn_orient_matrix_UB_33      0.0541457000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4335
_reflns_number_total             4574
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+1.4240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1W-C30
 1.65 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C30(0.5) H30A(0.5) H30B(0.5)
5.a Riding coordinates:
 C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.49985(2) 0.51212(2) 0.72995(2) 0.01918(11) Uani 1 1 d . . . . .
S1 S 0.6004(2) 0.17160(17) 0.69738(15) 0.0364(4) Uani 1 1 d . . . . .
S2 S 0.64237(19) 0.42721(15) 0.64951(13) 0.0254(3) Uani 1 1 d . . . . .
N1 N 0.3499(6) 0.5576(5) 0.7894(4) 0.0246(11) Uani 1 1 d . . . . .
N2 N 0.2677(7) 0.4166(5) 0.5947(4) 0.0245(11) Uani 1 1 d . . . . .
N3 N 0.4722(6) 0.3220(5) 0.7443(4) 0.0234(11) Uani 1 1 d . . . . .
C1 C 0.5779(7) 0.6850(6) 0.7116(5) 0.0219(12) Uani 1 1 d . . . . .
C2 C 0.4945(8) 0.7186(6) 0.6304(5) 0.0286(13) Uani 1 1 d . . . . .
H2 H 0.3883 0.6586 0.5811 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5674(9) 0.8427(6) 0.6207(6) 0.0340(15) Uani 1 1 d . . . . .
H3 H 0.5109 0.8634 0.5655 0.041 Uiso 1 1 calc R . . . .
C4 C 0.7262(9) 0.9321(6) 0.6966(6) 0.0370(16) Uani 1 1 d . . . . .
H4 H 0.7770 1.0126 0.6907 0.044 Uiso 1 1 calc R . . . .
C5 C 0.8081(8) 0.9034(6) 0.7792(5) 0.0300(14) Uani 1 1 d . . . . .
H5 H 0.9124 0.9654 0.8297 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7368(7) 0.7812(6) 0.7891(5) 0.0231(12) Uani 1 1 d . . . . .
C7 C 0.8118(7) 0.7398(5) 0.8744(5) 0.0232(12) Uani 1 1 d . . . . .
C8 C 0.9606(8) 0.8160(6) 0.9624(5) 0.0291(14) Uani 1 1 d . . . . .
H8 H 1.0226 0.9011 0.9689 0.035 Uiso 1 1 calc R . . . .
C9 C 1.0197(8) 0.7697(6) 1.0406(6) 0.0333(15) Uani 1 1 d . . . . .
H9 H 1.1202 0.8224 1.0989 0.040 Uiso 1 1 calc R . . . .
C10 C 0.9261(8) 0.6432(7) 1.0306(5) 0.0339(15) Uani 1 1 d . . . . .
H10 H 0.9646 0.6103 1.0823 0.041 Uiso 1 1 calc R . . . .
C11 C 0.7739(8) 0.5643(6) 0.9432(5) 0.0282(14) Uani 1 1 d . . . . .
H11 H 0.7118 0.4799 0.9379 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7140(8) 0.6118(6) 0.8632(5) 0.0251(13) Uani 1 1 d . . . . .
C13 C 0.4017(8) 0.6390(6) 0.8865(5) 0.0278(13) Uani 1 1 d . . . . .
H13 H 0.5127 0.6735 0.9329 0.033 Uiso 1 1 calc R . . . .
C14 C 0.2978(8) 0.6733(6) 0.9199(5) 0.0321(14) Uani 1 1 d . . . . .
H14 H 0.3382 0.7306 0.9876 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1304(9) 0.6213(7) 0.8515(6) 0.0388(16) Uani 1 1 d . . . . .
H15 H 0.0572 0.6423 0.8728 0.047 Uiso 1 1 calc R . . . .
C16 C 0.0767(8) 0.5378(7) 0.7515(6) 0.0374(16) Uani 1 1 d . . . . .
H16 H -0.0341 0.5021 0.7044 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1875(7) 0.5068(6) 0.7208(5) 0.0269(13) Uani 1 1 d . . . . .
C18 C 0.1405(7) 0.4252(6) 0.6130(5) 0.0273(13) Uani 1 1 d . . . . .
C19 C -0.0198(8) 0.3642(7) 0.5351(6) 0.0432(18) Uani 1 1 d . . . . .
H19 H -0.1065 0.3686 0.5502 0.052 Uiso 1 1 calc R . . . .
C20 C -0.0501(9) 0.2961(8) 0.4340(6) 0.050(2) Uani 1 1 d . . . . .
H20 H -0.1564 0.2556 0.3800 0.060 Uiso 1 1 calc R . . . .
C21 C 0.0850(9) 0.2903(7) 0.4158(6) 0.0404(17) Uani 1 1 d . . . . .
H21 H 0.0696 0.2458 0.3491 0.048 Uiso 1 1 calc R . . . .
C22 C 0.2371(8) 0.3503(6) 0.4964(5) 0.0316(14) Uani 1 1 d . . . . .
H22 H 0.3254 0.3457 0.4835 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4188(8) 0.2228(6) 0.7854(5) 0.0282(13) Uani 1 1 d . . . . .
C24 C 0.3215(8) 0.2116(6) 0.8417(6) 0.0352(15) Uani 1 1 d . . . . .
H24 H 0.2826 0.2723 0.8547 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2838(9) 0.1097(7) 0.8779(6) 0.0426(18) Uani 1 1 d . . . . .
H25 H 0.2197 0.1023 0.9164 0.051 Uiso 1 1 calc R . . . .
C26 C 0.3394(11) 0.0157(8) 0.8584(7) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.3099 -0.0538 0.8823 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4373(10) 0.0270(7) 0.8039(6) 0.0470(19) Uani 1 1 d . . . . .
H27 H 0.4759 -0.0340 0.7912 0.056 Uiso 1 1 calc R . . . .
C28 C 0.4781(9) 0.1321(6) 0.7677(5) 0.0337(15) Uani 1 1 d . . . . .
C29 C 0.5651(7) 0.3074(6) 0.6978(5) 0.0253(13) Uani 1 1 d . . . . .
Cl1W Cl 0.1622(7) 0.0140(5) 0.5170(4) 0.172(3) Uani 1 1 d D . . . .
C30 C -0.0203(19) -0.0568(18) 0.4252(14) 0.062(5) Uani 0.5 1 d D U P . .
H30A H -0.0578 -0.1487 0.4043 0.075 Uiso 0.5 1 d R . P . .
H30B H -0.0243 -0.0320 0.3642 0.075 Uiso 0.5 1 d R . P . .


_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 S2 2.3786(15) . ?
Ir1 N1 2.040(5) . ?
Ir1 N2 2.136(5) . ?
Ir1 N3 2.216(5) . ?
Ir1 C1 2.000(6) . ?
Ir1 C12 2.031(7) . ?
S1 C28 1.754(7) . ?
S1 C29 1.748(6) . ?
S2 C29 1.713(7) . ?
N1 C13 1.343(8) . ?
N1 C17 1.363(8) . ?
N2 C18 1.347(8) . ?
N2 C22 1.348(9) . ?
N3 C23 1.406(9) . ?
N3 C29 1.295(8) . ?
C1 C2 1.392(9) . ?
C1 C6 1.424(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.429(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(9) . ?
C6 C7 1.465(9) . ?
C7 C8 1.386(9) . ?
C7 C12 1.402(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.402(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.412(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(9) . ?
C17 C18 1.476(9) . ?
C18 C19 1.383(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.408(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.349(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(10) . ?
C23 C28 1.395(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.408(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(10) . ?
Cl1W C30 1.591(14) . ?
Cl1W C30 1.94(2) 2_556 ?
C30 Cl1W 1.94(2) 2_556 ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 S2 171.49(15) . . ?
N1 Ir1 N2 78.7(2) . . ?
N1 Ir1 N3 106.2(2) . . ?
N2 Ir1 S2 95.44(15) . . ?
N2 Ir1 N3 89.55(19) . . ?
N3 Ir1 S2 67.37(13) . . ?
C1 Ir1 S2 98.43(17) . . ?
C1 Ir1 N1 88.5(2) . . ?
C1 Ir1 N2 97.5(2) . . ?
C1 Ir1 N3 164.8(2) . . ?
C1 Ir1 C12 80.7(3) . . ?
C12 Ir1 S2 88.74(17) . . ?
C12 Ir1 N1 97.3(2) . . ?
C12 Ir1 N2 175.65(19) . . ?
C12 Ir1 N3 93.2(2) . . ?
C29 S1 C28 88.7(3) . . ?
C29 S2 Ir1 80.5(2) . . ?
C13 N1 Ir1 125.0(4) . . ?
C13 N1 C17 119.1(5) . . ?
C17 N1 Ir1 115.8(4) . . ?
C18 N2 Ir1 114.2(4) . . ?
C18 N2 C22 118.4(5) . . ?
C22 N2 Ir1 127.4(4) . . ?
C23 N3 Ir1 150.8(4) . . ?
C29 N3 Ir1 96.7(4) . . ?
C29 N3 C23 112.1(5) . . ?
C2 C1 Ir1 126.6(5) . . ?
C2 C1 C6 117.8(6) . . ?
C6 C1 Ir1 115.6(4) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(6) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.1(6) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 114.2(5) . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 C7 125.9(5) . . ?
C8 C7 C6 126.0(6) . . ?
C8 C7 C12 120.3(6) . . ?
C12 C7 C6 113.6(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 Ir1 115.8(5) . . ?
C7 C12 C11 117.7(6) . . ?
C11 C12 Ir1 126.5(5) . . ?
N1 C13 H13 118.7 . . ?
N1 C13 C14 122.7(6) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
N1 C17 C16 120.4(6) . . ?
N1 C17 C18 116.6(5) . . ?
C16 C17 C18 123.0(6) . . ?
N2 C18 C17 114.6(5) . . ?
N2 C18 C19 121.7(6) . . ?
C19 C18 C17 123.6(6) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.0(6) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C21 123.4(6) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C24 C23 N3 126.6(6) . . ?
C24 C23 C28 120.1(7) . . ?
C28 C23 N3 113.3(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(7) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(7) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(7) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 S1 110.4(5) . . ?
C23 C28 C27 120.8(7) . . ?
C27 C28 S1 128.9(6) . . ?
S2 C29 S1 129.1(4) . . ?
N3 C29 S1 115.5(5) . . ?
N3 C29 S2 115.3(5) . . ?
C30 Cl1W C30 73.1(11) . 2_556 ?
Cl1W C30 Cl1W 106.9(11) . 2_556 ?
Cl1W C30 H30A 109.1 2_556 . ?
Cl1W C30 H30A 109.4 . . ?
Cl1W C30 H30B 112.1 . . ?
Cl1W C30 H30B 111.5 2_556 . ?
H30A C30 H30B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.230
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_Ir2K
_database_code_depnum_ccdc_archive 'CCDC 2234485'
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H20 Ir N3 S2, C H Cl3'
_chemical_formula_sum            'C32 H21 Cl3 Ir N3 S2'
_chemical_formula_weight         810.19
_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'
N N 0.0061 0.0033 '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'
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                   10.04170(10)
_cell_length_b                   10.1106(2)
_cell_length_c                   16.2358(3)
_cell_angle_alpha                99.3430(10)
_cell_angle_beta                 97.8350(10)
_cell_angle_gamma                113.684(2)
_cell_volume                     1452.00(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20815
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.4470
_cell_measurement_theta_min      2.2560
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    5.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23711
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  55.00   0.50    0.20    --   10.52 -99.00   0.00   66
  2  ω     -7.00  56.00   0.50    0.20    --   10.52 -99.00 -30.00  126
  3  ω    -53.00  44.00   0.50    0.20    --   10.52 -74.00-113.00  194
  4  ω    -11.00  56.00   0.50    0.20    --   10.52 -99.00-150.00  134
  5  ω    -59.00  10.00   0.50    0.20    --   10.52 -19.00 -90.00  138
  6  ω     -3.00  78.00   0.50    0.20    --   10.52  74.00  15.00  162
  7  ω     -8.00  48.00   0.50    0.20    --  -11.30  74.00  15.00  112
  8  ω    -45.00 -11.00   0.50    0.20    --  -11.30  74.00  15.00   68
  9  ω    -36.00  57.00   0.50    0.20    --  -11.30  57.00  90.00  186
 10  ω    -83.00 -13.00   0.50    0.20    --  -11.30 -74.00-113.00  140
 11  ω     -9.00  16.00   0.50    0.20    --  -11.30 -57.00 -60.00   50
 12  ω    -82.00 -32.00   0.50    0.20    --  -11.30 -57.00 -60.00  100
 13  ω    -75.00 -55.50   0.50    0.20    --  -11.30 -57.00  90.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0248038000
_diffrn_orient_matrix_UB_12      -0.0698480000
_diffrn_orient_matrix_UB_13      0.0108730000
_diffrn_orient_matrix_UB_21      -0.0230042000
_diffrn_orient_matrix_UB_22      0.0287030000
_diffrn_orient_matrix_UB_23      0.0353605000
_diffrn_orient_matrix_UB_31      -0.0715294000
_diffrn_orient_matrix_UB_32      -0.0228524000
_diffrn_orient_matrix_UB_33      -0.0263484000
_diffrn_oxdiff_digest_frames     
;
01c72fc29c3cb73175314f362ef526520b00060f355
;
_diffrn_oxdiff_digest_hkl        
;
0123c33b81fbb096d09807518f6581cf54e898
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4846
_reflns_number_total             5089
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.032
_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)+(0.0063P)²+3.4120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C21(H21), C27(H27), C22(H22), C3(H3), C13(H13), C14(H14),
 C2(H2), C11(H11), C15(H15), C20(H20), C5(H5), C26(H26), C17(H17), C9(H9),
 C18(H18), C8(H8), C4(H4), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.50827(2) 0.59587(2) 0.74106(2) 0.01296(5) Uani 1 1 d . . . . .
S1 S 0.58666(9) 0.63862(9) 0.61226(5) 0.01678(17) Uani 1 1 d . . . . .
S2 S 0.33685(9) 0.69032(9) 0.50364(5) 0.01817(17) Uani 1 1 d . . . . .
Cl3 Cl -0.31653(11) 1.07603(12) 0.62060(6) 0.0361(2) Uani 1 1 d . . . . .
Cl1 Cl -0.08102(11) 0.99005(11) 0.59669(7) 0.0382(2) Uani 1 1 d . . . . .
Cl2 Cl -0.01817(12) 1.24832(11) 0.72588(7) 0.0433(3) Uani 1 1 d . . . . .
N2 N 0.4142(3) 0.5409(3) 0.84226(16) 0.0143(5) Uani 1 1 d . . . . .
N1 N 0.4043(3) 0.3592(3) 0.70081(16) 0.0141(5) Uani 1 1 d . . . . .
N3 N 0.3420(3) 0.6212(3) 0.65024(16) 0.0154(6) Uani 1 1 d . . . . .
C12 C 0.6118(3) 0.8156(3) 0.79603(19) 0.0149(7) Uani 1 1 d . . . . .
C1 C 0.7003(3) 0.6044(3) 0.80377(19) 0.0145(6) Uani 1 1 d . . . . .
C23 C 0.3522(3) 0.2945(3) 0.76465(19) 0.0150(7) Uani 1 1 d . . . . .
C24 C 0.3560(3) 0.3922(3) 0.84012(19) 0.0144(6) Uani 1 1 d . . . . .
C6 C 0.8092(3) 0.7491(4) 0.84895(19) 0.0152(7) Uani 1 1 d . . . . .
C19 C 0.2947(4) 0.1417(4) 0.7578(2) 0.0188(7) Uani 1 1 d . . . . .
C7 C 0.7583(4) 0.8670(4) 0.84692(19) 0.0164(7) Uani 1 1 d . . . . .
C25 C 0.2122(3) 0.6386(3) 0.63168(19) 0.0147(6) Uani 1 1 d . . . . .
C28 C -0.0410(4) 0.6738(4) 0.5730(2) 0.0204(7) Uani 1 1 d . . . . .
H28 H -0.1293 0.6836 0.5533 0.025 Uiso 1 1 calc R . . . .
C31 C 0.4181(3) 0.6469(3) 0.59012(19) 0.0153(7) Uani 1 1 d . . . . .
C29 C 0.0616(4) 0.6918(4) 0.5224(2) 0.0187(7) Uani 1 1 d . . . . .
H29 H 0.0455 0.7144 0.4685 0.022 Uiso 1 1 calc R . . . .
C21 C 0.3369(4) 0.1157(4) 0.6159(2) 0.0216(7) Uani 1 1 d . . . . .
H21 H 0.3313 0.0557 0.5629 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1892(4) 0.6759(3) 0.5527(2) 0.0179(7) Uani 1 1 d . . . . .
C27 C -0.0182(4) 0.6415(4) 0.6527(2) 0.0217(7) Uani 1 1 d . . . . .
H27 H -0.0899 0.6320 0.6867 0.026 Uiso 1 1 calc R . . . .
C22 C 0.3939(4) 0.2699(4) 0.6279(2) 0.0182(7) Uani 1 1 d . . . . .
H22 H 0.4264 0.3127 0.5822 0.022 Uiso 1 1 calc R . . . .
C3 C 0.8807(4) 0.5101(4) 0.8486(2) 0.0199(7) Uani 1 1 d . . . . .
H3 H 0.9043 0.4282 0.8491 0.024 Uiso 1 1 calc R . . . .
C13 C 0.4107(4) 0.6330(4) 0.91000(19) 0.0172(7) Uani 1 1 d . . . . .
H13 H 0.4501 0.7364 0.9121 0.021 Uiso 1 1 calc R . . . .
C14 C 0.3511(4) 0.5827(4) 0.9777(2) 0.0208(7) Uani 1 1 d . . . . .
H14 H 0.3480 0.6513 1.0240 0.025 Uiso 1 1 calc R . . . .
C2 C 0.7402(4) 0.4869(4) 0.8048(2) 0.0177(7) Uani 1 1 d . . . . .
H2 H 0.6701 0.3889 0.7750 0.021 Uiso 1 1 calc R . . . .
C16 C 0.2992(3) 0.3350(4) 0.9076(2) 0.0179(7) Uani 1 1 d . . . . .
C11 C 0.5545(4) 0.9208(4) 0.7935(2) 0.0201(7) Uani 1 1 d . . . . .
H11 H 0.4577 0.8907 0.7596 0.024 Uiso 1 1 calc R . . . .
C15 C 0.2970(4) 0.4352(4) 0.9778(2) 0.0198(7) Uani 1 1 d . . . . .
H15 H 0.2586 0.4010 1.0245 0.024 Uiso 1 1 calc R . . . .
C20 C 0.2894(4) 0.0516(4) 0.6807(2) 0.0223(7) Uani 1 1 d . . . . .
H20 H 0.2531 -0.0529 0.6737 0.027 Uiso 1 1 calc R . . . .
C5 C 0.9489(4) 0.7711(4) 0.8911(2) 0.0199(7) Uani 1 1 d . . . . .
H5 H 1.0207 0.8688 0.9203 0.024 Uiso 1 1 calc R . . . .
C26 C 0.1073(4) 0.6230(4) 0.6830(2) 0.0195(7) Uani 1 1 d . . . . .
H26 H 0.1222 0.6004 0.7370 0.023 Uiso 1 1 calc R . . . .
C17 C 0.2470(4) 0.1782(4) 0.9004(2) 0.0230(8) Uani 1 1 d . . . . .
H17 H 0.2135 0.1382 0.9468 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7776(4) 1.1153(4) 0.8883(2) 0.0237(8) Uani 1 1 d . . . . .
H9 H 0.8331 1.2160 0.9194 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2445(4) 0.0857(4) 0.8291(2) 0.0238(8) Uani 1 1 d . . . . .
H18 H 0.2089 -0.0176 0.8263 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8381(4) 1.0146(4) 0.8918(2) 0.0216(7) Uani 1 1 d . . . . .
H8 H 0.9356 1.0470 0.9254 0.026 Uiso 1 1 calc R . . . .
C4 C 0.9851(4) 0.6522(4) 0.8911(2) 0.0229(8) Uani 1 1 d . . . . .
H4 H 1.0811 0.6685 0.9202 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6356(4) 1.0681(4) 0.8392(2) 0.0233(8) Uani 1 1 d . . . . .
H10 H 0.5933 1.1367 0.8367 0.028 Uiso 1 1 calc R . . . .
C32 C -0.1550(4) 1.0690(4) 0.6716(2) 0.0246(8) Uani 1 1 d . . . . .
H32 H -0.1810 1.0063 0.7140 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 S1 2.3765(8) . ?
Ir1 N2 2.049(3) . ?
Ir1 N1 2.131(3) . ?
Ir1 N3 2.196(3) . ?
Ir1 C12 2.015(3) . ?
Ir1 C1 2.016(3) . ?
S1 C31 1.720(3) . ?
S2 C31 1.734(3) . ?
S2 C30 1.744(3) . ?
Cl3 C32 1.752(4) . ?
Cl1 C32 1.754(4) . ?
Cl2 C32 1.761(4) . ?
N2 C24 1.368(4) . ?
N2 C13 1.336(4) . ?
N1 C23 1.367(4) . ?
N1 C22 1.331(4) . ?
N3 C25 1.384(4) . ?
N3 C31 1.316(4) . ?
C12 C7 1.426(5) . ?
C12 C11 1.400(4) . ?
C1 C6 1.422(4) . ?
C1 C2 1.399(4) . ?
C23 C24 1.429(4) . ?
C23 C19 1.394(4) . ?
C24 C16 1.404(4) . ?
C6 C7 1.477(4) . ?
C6 C5 1.387(5) . ?
C19 C20 1.405(5) . ?
C19 C18 1.434(5) . ?
C7 C8 1.388(5) . ?
C25 C30 1.409(4) . ?
C25 C26 1.405(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C28 C27 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(5) . ?
C21 C20 1.365(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(5) . ?
C22 H22 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.399(5) . ?
C3 C4 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(5) . ?
C2 H2 0.9500 . ?
C16 C15 1.405(5) . ?
C16 C17 1.435(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(5) . ?
C15 H15 0.9500 . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.389(5) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.355(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(5) . ?
C9 C10 1.385(5) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C32 H32 1.0000 . ?

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
N2 Ir1 S1 172.62(7) . . ?
N2 Ir1 N1 79.03(10) . . ?
N2 Ir1 N3 106.54(10) . . ?
N1 Ir1 S1 96.19(7) . . ?
N1 Ir1 N3 93.76(10) . . ?
N3 Ir1 S1 67.93(7) . . ?
C12 Ir1 S1 90.94(9) . . ?
C12 Ir1 N2 94.25(11) . . ?
C12 Ir1 N1 171.89(11) . . ?
C12 Ir1 N3 92.50(11) . . ?
C12 Ir1 C1 81.67(13) . . ?
C1 Ir1 S1 96.45(8) . . ?
C1 Ir1 N2 89.50(11) . . ?
C1 Ir1 N1 93.65(11) . . ?
C1 Ir1 N3 163.35(11) . . ?
C31 S1 Ir1 80.60(10) . . ?
C31 S2 C30 89.17(15) . . ?
C24 N2 Ir1 114.31(19) . . ?
C13 N2 Ir1 127.6(2) . . ?
C13 N2 C24 118.0(3) . . ?
C23 N1 Ir1 111.99(19) . . ?
C22 N1 Ir1 130.2(2) . . ?
C22 N1 C23 117.6(3) . . ?
C25 N3 Ir1 150.4(2) . . ?
C31 N3 Ir1 97.12(19) . . ?
C31 N3 C25 111.8(3) . . ?
C7 C12 Ir1 115.2(2) . . ?
C11 C12 Ir1 127.9(2) . . ?
C11 C12 C7 116.9(3) . . ?
C6 C1 Ir1 115.1(2) . . ?
C2 C1 Ir1 127.8(2) . . ?
C2 C1 C6 117.1(3) . . ?
N1 C23 C24 116.4(3) . . ?
N1 C23 C19 123.2(3) . . ?
C19 C23 C24 120.4(3) . . ?
N2 C24 C23 117.1(3) . . ?
N2 C24 C16 122.5(3) . . ?
C16 C24 C23 120.3(3) . . ?
C1 C6 C7 114.2(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 125.0(3) . . ?
C23 C19 C20 117.5(3) . . ?
C23 C19 C18 118.6(3) . . ?
C20 C19 C18 124.0(3) . . ?
C12 C7 C6 113.8(3) . . ?
C8 C7 C12 120.6(3) . . ?
C8 C7 C6 125.5(3) . . ?
N3 C25 C30 113.8(3) . . ?
N3 C25 C26 126.6(3) . . ?
C26 C25 C30 119.7(3) . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C27 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
S1 C31 S2 130.32(18) . . ?
N3 C31 S1 114.3(2) . . ?
N3 C31 S2 115.4(2) . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.0(3) . . ?
C30 C29 H29 121.0 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C25 C30 S2 109.9(2) . . ?
C29 C30 S2 128.7(3) . . ?
C29 C30 C25 121.4(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
N1 C22 C21 122.6(3) . . ?
N1 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
N2 C13 H13 118.9 . . ?
N2 C13 C14 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C24 C16 C15 117.8(3) . . ?
C24 C16 C17 117.9(3) . . ?
C15 C16 C17 124.3(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 H26 120.8 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
Cl3 C32 Cl1 110.4(2) . . ?
Cl3 C32 Cl2 110.96(19) . . ?
Cl3 C32 H32 108.9 . . ?
Cl1 C32 Cl2 108.63(19) . . ?
Cl1 C32 H32 108.9 . . ?
Cl2 C32 H32 108.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.545
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_Ir2T
_database_code_depnum_ccdc_archive 'CCDC 2234486'
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H20 Ir N3 S2'
_chemical_formula_sum            'C31 H20 Ir N3 S2'
_chemical_formula_weight         690.82
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7082(5)
_cell_length_b                   19.5157(8)
_cell_length_c                   15.0090(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.881(2)
_cell_angle_gamma                90
_cell_volume                     2816.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.033
_cell_measurement_theta_min      2.360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.912
_exptl_absorpt_correction_T_max  0.0214
_exptl_absorpt_correction_T_min  0.0037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.1729.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           30.0
_diffrn_source_power             1.5
_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                4332
_reflns_number_total             4975
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+26.2358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00H(H00H), C00I(H00I), C00K(H00K),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ir01 Ir 0.20507(4) 0.66524(2) 0.37386(2) 0.03700(13) Uani 1 1 d . . . . .
S002 S 0.4154(2) 0.66321(13) 0.28517(16) 0.0455(5) Uani 1 1 d . . . . .
S003 S 0.4722(3) 0.82075(13) 0.27589(19) 0.0512(6) Uani 1 1 d . . . . .
N004 N 0.1693(7) 0.5674(4) 0.4097(5) 0.0354(16) Uani 1 1 d . . . . .
N005 N 0.2728(8) 0.7606(4) 0.3408(5) 0.0440(19) Uani 1 1 d . . . . .
C006 C 0.0551(9) 0.6625(4) 0.2672(5) 0.0340(18) Uani 1 1 d . . . . .
N007 N 0.3539(8) 0.6542(4) 0.4961(5) 0.0404(17) Uani 1 1 d . . . . .
C008 C 0.2589(9) 0.5431(4) 0.4816(6) 0.0352(19) Uani 1 1 d . . . . .
C009 C 0.3579(9) 0.5895(5) 0.5249(6) 0.040(2) Uani 1 1 d . . . . .
C00A C 0.4512(9) 0.5690(5) 0.5990(6) 0.039(2) Uani 1 1 d . . . . .
C00B C 0.5447(10) 0.6183(5) 0.6403(7) 0.048(2) Uani 1 1 d . . . . .
H00B H 0.610856 0.605987 0.690401 0.057 Uiso 1 1 calc R U . . .
C00C C 0.1407(9) 0.8608(5) 0.3893(6) 0.044(2) Uani 1 1 d . . . . .
H00C H 0.069764 0.833558 0.409242 0.052 Uiso 1 1 calc R U . . .
C00D C 0.0580(10) 0.4575(5) 0.4009(6) 0.043(2) Uani 1 1 d . . . . .
H00D H -0.014779 0.429254 0.372545 0.052 Uiso 1 1 calc R U . . .
C00E C 0.0434(9) 0.6988(4) 0.4334(6) 0.040(2) Uani 1 1 d . . . . .
C00G C 0.2527(9) 0.4752(5) 0.5135(6) 0.042(2) Uani 1 1 d . . . . .
C00H C 0.1485(10) 0.4322(5) 0.4697(7) 0.045(2) Uani 1 1 d . . . . .
H00H H 0.141677 0.385932 0.488124 0.054 Uiso 1 1 calc R U . . .
C00I C 0.5399(10) 0.6828(5) 0.6088(7) 0.050(2) Uani 1 1 d . . . . .
H00I H 0.601000 0.716687 0.637257 0.060 Uiso 1 1 calc R U . . .
C00J C -0.0779(9) 0.6814(5) 0.2819(7) 0.043(2) Uani 1 1 d . . . . .
C00K C 0.0705(9) 0.5257(5) 0.3709(6) 0.043(2) Uani 1 1 d . . . . .
H00K H 0.006830 0.542010 0.321810 0.051 Uiso 1 1 calc R U . . .
C00L C 0.2504(9) 0.8300(5) 0.3530(6) 0.042(2) Uani 1 1 d . . . . .
C00M C 0.4477(10) 0.4993(5) 0.6288(6) 0.045(2) Uani 1 1 d . . . . .
H00M H 0.513201 0.484173 0.677764 0.054 Uiso 1 1 calc R U . . .
C00N C -0.0836(9) 0.7047(5) 0.3733(7) 0.041(2) Uani 1 1 d . . . . .
C00O C -0.0668(11) 0.7522(5) 0.5518(7) 0.052(3) Uani 1 1 d . . . . .
H00O H -0.060980 0.768320 0.611964 0.063 Uiso 1 1 calc R U . . .
C00P C 0.1366(11) 0.9311(5) 0.3958(7) 0.051(2) Uani 1 1 d . . . . .
H00P H 0.063431 0.952609 0.421379 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.3516(11) 0.4542(5) 0.5878(7) 0.048(2) Uani 1 1 d . . . . .
H00Q H 0.350508 0.408368 0.608926 0.058 Uiso 1 1 calc R U . . .
C00R C 0.2401(11) 0.9711(5) 0.3647(7) 0.055(3) Uani 1 1 d . . . . .
H00R H 0.235712 1.019535 0.369454 0.066 Uiso 1 1 calc R U . . .
C00S C 0.0474(10) 0.7222(5) 0.5220(6) 0.045(2) Uani 1 1 d . . . . .
H00S H 0.130845 0.717278 0.562674 0.055 Uiso 1 1 calc R U . . .
C00T C 0.3830(10) 0.7475(5) 0.3014(6) 0.044(2) Uani 1 1 d . . . . .
C00U C -0.1889(11) 0.7587(5) 0.4941(8) 0.055(3) Uani 1 1 d . . . . .
H00U H -0.267054 0.780030 0.514139 0.066 Uiso 1 1 calc R U . . .
C00V C -0.1988(11) 0.7336(5) 0.4048(8) 0.053(3) Uani 1 1 d . . . . .
H00V H -0.284679 0.736452 0.366152 0.064 Uiso 1 1 calc R U . . .
C00W C 0.3515(10) 0.8715(5) 0.3216(7) 0.046(2) Uani 1 1 d . . . . .
C00X C -0.1940(10) 0.6759(5) 0.2143(8) 0.056(3) Uani 1 1 d . . . . .
H00X H -0.283306 0.689932 0.226388 0.068 Uiso 1 1 calc R U . . .
C00Y C 0.4437(9) 0.6997(5) 0.5330(7) 0.045(2) Uani 1 1 d . . . . .
H00Y H 0.443702 0.744525 0.508391 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.0701(10) 0.6388(5) 0.1789(7) 0.048(2) Uani 1 1 d . . . . .
H00Z H 0.159607 0.627451 0.164505 0.058 Uiso 1 1 calc R U . . .
C010 C 0.3457(11) 0.9425(5) 0.3283(7) 0.054(3) Uani 1 1 d . . . . .
H010 H 0.415093 0.970289 0.307630 0.065 Uiso 1 1 calc R U . . .
C011 C -0.0458(12) 0.6324(5) 0.1142(7) 0.055(3) Uani 1 1 d . . . . .
H011 H -0.034228 0.615232 0.056408 0.066 Uiso 1 1 calc R U . . .
C012 C -0.1778(12) 0.6501(6) 0.1311(8) 0.066(3) Uani 1 1 d . . . . .
H012 H -0.255858 0.644631 0.086053 0.080 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
Ir01 S002 2.586(2) . ?
Ir01 N004 2.027(7) . ?
Ir01 N005 2.057(8) . ?
Ir01 C006 2.011(8) . ?
Ir01 N007 2.185(7) . ?
Ir01 C00E 2.019(9) . ?
S002 C00T 1.698(10) . ?
S003 C00T 1.741(9) . ?
S003 C00W 1.745(10) . ?
N004 C008 1.374(11) . ?
N004 C00K 1.330(11) . ?
N005 C00L 1.388(12) . ?
N005 C00T 1.317(12) . ?
C006 C00J 1.389(12) . ?
C006 C00Z 1.431(13) . ?
N007 C009 1.333(11) . ?
N007 C00Y 1.312(11) . ?
C008 C009 1.413(12) . ?
C008 C00G 1.413(12) . ?
C009 C00A 1.394(13) . ?
C00A C00B 1.406(13) . ?
C00A C00M 1.435(13) . ?
C00B H00B 0.9500 . ?
C00B C00I 1.344(14) . ?
C00C H00C 0.9500 . ?
C00C C00L 1.397(13) . ?
C00C C00P 1.377(13) . ?
C00D H00D 0.9500 . ?
C00D C00H 1.354(13) . ?
C00D C00K 1.414(13) . ?
C00E C00N 1.428(13) . ?
C00E C00S 1.402(13) . ?
C00G C00H 1.406(13) . ?
C00G C00Q 1.427(13) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00Y 1.408(13) . ?
C00J C00N 1.454(14) . ?
C00J C00X 1.414(13) . ?
C00K H00K 0.9500 . ?
C00L C00W 1.403(13) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.366(14) . ?
C00N C00V 1.391(13) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.381(14) . ?
C00O C00U 1.375(15) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.401(14) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C010 1.347(15) . ?
C00S H00S 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.418(15) . ?
C00V H00V 0.9500 . ?
C00W C010 1.390(14) . ?
C00X H00X 0.9500 . ?
C00X C012 1.375(16) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.388(14) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C012 1.384(16) . ?
C012 H012 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
N004 Ir01 S002 107.36(19) . . ?
N004 Ir01 N005 171.3(3) . . ?
N004 Ir01 N007 78.6(3) . . ?
N005 Ir01 S002 65.7(2) . . ?
N005 Ir01 N007 95.4(3) . . ?
C006 Ir01 S002 97.3(2) . . ?
C006 Ir01 N004 93.1(3) . . ?
C006 Ir01 N005 93.0(3) . . ?
C006 Ir01 N007 171.4(3) . . ?
C006 Ir01 C00E 80.7(4) . . ?
N007 Ir01 S002 87.3(2) . . ?
C00E Ir01 S002 161.7(2) . . ?
C00E Ir01 N004 90.9(3) . . ?
C00E Ir01 N005 96.1(3) . . ?
C00E Ir01 N007 97.2(3) . . ?
C00T S002 Ir01 74.7(3) . . ?
C00T S003 C00W 89.9(5) . . ?
C008 N004 Ir01 114.9(6) . . ?
C00K N004 Ir01 126.9(6) . . ?
C00K N004 C008 118.2(8) . . ?
C00L N005 Ir01 142.2(7) . . ?
C00T N005 Ir01 103.8(6) . . ?
C00T N005 C00L 113.6(8) . . ?
C00J C006 Ir01 117.0(6) . . ?
C00J C006 C00Z 116.6(8) . . ?
C00Z C006 Ir01 126.3(7) . . ?
C009 N007 Ir01 110.6(6) . . ?
C00Y N007 Ir01 127.8(6) . . ?
C00Y N007 C009 121.1(8) . . ?
N004 C008 C009 117.2(8) . . ?
N004 C008 C00G 122.6(8) . . ?
C009 C008 C00G 120.2(8) . . ?
N007 C009 C008 118.1(8) . . ?
N007 C009 C00A 121.1(8) . . ?
C00A C009 C008 120.6(8) . . ?
C009 C00A C00B 117.7(9) . . ?
C009 C00A C00M 118.7(9) . . ?
C00B C00A C00M 123.6(9) . . ?
C00A C00B H00B 120.1 . . ?
C00I C00B C00A 119.7(9) . . ?
C00I C00B H00B 120.1 . . ?
C00L C00C H00C 120.4 . . ?
C00P C00C H00C 120.4 . . ?
C00P C00C C00L 119.1(9) . . ?
C00H C00D H00D 119.7 . . ?
C00H C00D C00K 120.7(9) . . ?
C00K C00D H00D 119.7 . . ?
C00N C00E Ir01 113.8(7) . . ?
C00S C00E Ir01 127.1(7) . . ?
C00S C00E C00N 118.8(8) . . ?
C008 C00G C00Q 118.6(8) . . ?
C00H C00G C008 117.5(9) . . ?
C00H C00G C00Q 124.0(9) . . ?
C00D C00H C00G 119.3(9) . . ?
C00D C00H H00H 120.3 . . ?
C00G C00H H00H 120.3 . . ?
C00B C00I H00I 120.3 . . ?
C00B C00I C00Y 119.4(9) . . ?
C00Y C00I H00I 120.3 . . ?
C006 C00J C00N 112.9(8) . . ?
C006 C00J C00X 122.2(9) . . ?
C00X C00J C00N 124.9(9) . . ?
N004 C00K C00D 121.6(9) . . ?
N004 C00K H00K 119.2 . . ?
C00D C00K H00K 119.2 . . ?
N005 C00L C00C 127.8(9) . . ?
N005 C00L C00W 112.9(9) . . ?
C00C C00L C00W 119.3(9) . . ?
C00A C00M H00M 119.5 . . ?
C00Q C00M C00A 120.9(8) . . ?
C00Q C00M H00M 119.5 . . ?
C00E C00N C00J 115.4(8) . . ?
C00V C00N C00E 118.9(9) . . ?
C00V C00N C00J 125.7(9) . . ?
C00S C00O H00O 120.1 . . ?
C00U C00O H00O 120.1 . . ?
C00U C00O C00S 119.7(10) . . ?
C00C C00P H00P 119.9 . . ?
C00C C00P C00R 120.1(10) . . ?
C00R C00P H00P 119.9 . . ?
C00G C00Q H00Q 119.6 . . ?
C00M C00Q C00G 120.8(9) . . ?
C00M C00Q H00Q 119.6 . . ?
C00P C00R H00R 119.2 . . ?
C010 C00R C00P 121.7(10) . . ?
C010 C00R H00R 119.2 . . ?
C00E C00S H00S 119.1 . . ?
C00O C00S C00E 121.8(9) . . ?
C00O C00S H00S 119.1 . . ?
S002 C00T S003 131.0(6) . . ?
N005 C00T S002 115.5(7) . . ?
N005 C00T S003 113.5(7) . . ?
C00O C00U H00U 119.8 . . ?
C00O C00U C00V 120.3(10) . . ?
C00V C00U H00U 119.8 . . ?
C00N C00V C00U 120.5(10) . . ?
C00N C00V H00V 119.8 . . ?
C00U C00V H00V 119.8 . . ?
C00L C00W S003 110.1(7) . . ?
C010 C00W S003 129.0(8) . . ?
C010 C00W C00L 120.9(10) . . ?
C00J C00X H00X 120.0 . . ?
C012 C00X C00J 120.0(10) . . ?
C012 C00X H00X 120.0 . . ?
N007 C00Y C00I 120.8(9) . . ?
N007 C00Y H00Y 119.6 . . ?
C00I C00Y H00Y 119.6 . . ?
C006 C00Z H00Z 119.9 . . ?
C011 C00Z C006 120.1(9) . . ?
C011 C00Z H00Z 119.9 . . ?
C00R C010 C00W 118.9(10) . . ?
C00R C010 H010 120.6 . . ?
C00W C010 H010 120.6 . . ?
C00Z C011 H011 119.0 . . ?
C012 C011 C00Z 122.0(10) . . ?
C012 C011 H011 119.0 . . ?
C00X C012 C011 118.9(10) . . ?
C00X C012 H012 120.6 . . ?
C011 C012 H012 120.6 . . ?

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
Ir01 S002 C00T S003 174.9(8) . . . . ?
Ir01 S002 C00T N005 -4.2(6) . . . . ?
Ir01 N004 C008 C009 3.9(9) . . . . ?
Ir01 N004 C008 C00G -177.5(6) . . . . ?
Ir01 N004 C00K C00D 178.5(6) . . . . ?
Ir01 N005 C00L C00C -11.2(16) . . . . ?
Ir01 N005 C00L C00W 170.6(7) . . . . ?
Ir01 N005 C00T S002 5.2(8) . . . . ?
Ir01 N005 C00T S003 -174.0(5) . . . . ?
Ir01 C006 C00J C00N 3.8(10) . . . . ?
Ir01 C006 C00J C00X -174.4(7) . . . . ?
Ir01 C006 C00Z C011 172.6(7) . . . . ?
Ir01 N007 C009 C008 -7.6(10) . . . . ?
Ir01 N007 C009 C00A 176.2(6) . . . . ?
Ir01 N007 C00Y C00I -175.3(7) . . . . ?
Ir01 C00E C00N C00J 4.1(10) . . . . ?
Ir01 C00E C00N C00V -173.9(7) . . . . ?
Ir01 C00E C00S C00O 171.5(7) . . . . ?
S003 C00W C010 C00R 178.5(8) . . . . ?
N004 C008 C009 N007 3.0(12) . . . . ?
N004 C008 C009 C00A 179.2(7) . . . . ?
N004 C008 C00G C00H -1.0(13) . . . . ?
N004 C008 C00G C00Q 179.0(8) . . . . ?
N005 C00L C00W S003 0.7(10) . . . . ?
N005 C00L C00W C010 -180.0(9) . . . . ?
C006 C00J C00N C00E -5.1(11) . . . . ?
C006 C00J C00N C00V 172.7(9) . . . . ?
C006 C00J C00X C012 1.0(16) . . . . ?
C006 C00Z C011 C012 1.9(16) . . . . ?
N007 C009 C00A C00B -2.4(13) . . . . ?
N007 C009 C00A C00M 178.0(8) . . . . ?
C008 N004 C00K C00D -1.1(12) . . . . ?
C008 C009 C00A C00B -178.4(8) . . . . ?
C008 C009 C00A C00M 1.9(12) . . . . ?
C008 C00G C00H C00D -1.3(13) . . . . ?
C008 C00G C00Q C00M 1.8(14) . . . . ?
C009 N007 C00Y C00I -5.0(14) . . . . ?
C009 C008 C00G C00H 177.6(8) . . . . ?
C009 C008 C00G C00Q -2.4(13) . . . . ?
C009 C00A C00B C00I 1.1(13) . . . . ?
C009 C00A C00M C00Q -2.5(13) . . . . ?
C00A C00B C00I C00Y -1.7(15) . . . . ?
C00A C00M C00Q C00G 0.6(14) . . . . ?
C00B C00A C00M C00Q 177.9(9) . . . . ?
C00B C00I C00Y N007 3.7(15) . . . . ?
C00C C00L C00W S003 -177.6(7) . . . . ?
C00C C00L C00W C010 1.7(14) . . . . ?
C00C C00P C00R C010 -0.2(17) . . . . ?
C00E C00N C00V C00U 2.0(14) . . . . ?
C00G C008 C009 N007 -175.7(8) . . . . ?
C00G C008 C009 C00A 0.5(13) . . . . ?
C00H C00D C00K N004 -1.2(14) . . . . ?
C00H C00G C00Q C00M -178.2(9) . . . . ?
C00J C006 C00Z C011 -3.2(13) . . . . ?
C00J C00N C00V C00U -175.8(9) . . . . ?
C00J C00X C012 C011 -2.4(17) . . . . ?
C00K N004 C008 C009 -176.5(8) . . . . ?
C00K N004 C008 C00G 2.1(12) . . . . ?
C00K C00D C00H C00G 2.3(14) . . . . ?
C00L N005 C00T S002 179.8(6) . . . . ?
C00L N005 C00T S003 0.6(10) . . . . ?
C00L C00C C00P C00R 1.2(15) . . . . ?
C00L C00W C010 C00R -0.8(16) . . . . ?
C00M C00A C00B C00I -179.3(9) . . . . ?
C00N C00E C00S C00O -1.7(14) . . . . ?
C00N C00J C00X C012 -177.0(10) . . . . ?
C00O C00U C00V C00N -2.7(15) . . . . ?
C00P C00C C00L N005 -179.9(9) . . . . ?
C00P C00C C00L C00W -1.9(14) . . . . ?
C00P C00R C010 C00W 0.0(17) . . . . ?
C00Q C00G C00H C00D 178.7(9) . . . . ?
C00S C00E C00N C00J 178.1(8) . . . . ?
C00S C00E C00N C00V 0.1(13) . . . . ?
C00S C00O C00U C00V 1.1(15) . . . . ?
C00T S003 C00W C00L -0.3(7) . . . . ?
C00T S003 C00W C010 -179.6(10) . . . . ?
C00T N005 C00L C00C 177.3(9) . . . . ?
C00T N005 C00L C00W -0.8(11) . . . . ?
C00U C00O C00S C00E 1.0(15) . . . . ?
C00W S003 C00T S002 -179.2(8) . . . . ?
C00W S003 C00T N005 -0.1(8) . . . . ?
C00X C00J C00N C00E 173.1(9) . . . . ?
C00X C00J C00N C00V -9.1(15) . . . . ?
C00Y N007 C009 C008 -179.4(8) . . . . ?
C00Y N007 C009 C00A 4.4(13) . . . . ?
C00Z C006 C00J C00N 180.0(8) . . . . ?
C00Z C006 C00J C00X 1.8(13) . . . . ?
C00Z C011 C012 C00X 1.0(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.467 0.000 0.500 271.0 89.4 ?
2 -0.573 0.500 0.000 271.0 89.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ir1T
_database_code_depnum_ccdc_archive 'CCDC 2234484'
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 Ir N3 S2, [+ solvents]'
_chemical_formula_sum            'C29 H20 Ir N3 S2'
_chemical_formula_weight         666.80
_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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.6304(4)
_cell_length_b                   17.6304(4)
_cell_length_c                   35.1485(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10925.2(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9525
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.284
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.063
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.2754.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            119077
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           30.0
_diffrn_source_power             1.5
_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                4703
_reflns_number_total             5581
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.109
_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)+(0.0569P)²+11.4643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00H(H00H), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ir01 Ir 0.27125(2) 0.51263(2) 0.46721(2) 0.03217(8) Uani 1 1 d . . . . .
S002 S 0.38893(9) 0.34730(8) 0.39522(4) 0.0473(3) Uani 1 1 d . . . . .
S03 S 0.39856(9) 0.44253(9) 0.47094(4) 0.0478(3) Uani 1 1 d . . . . .
N005 N 0.2864(2) 0.4335(2) 0.42485(11) 0.0373(9) Uani 1 1 d . . . . .
N006 N 0.2677(2) 0.5809(2) 0.51393(11) 0.0339(9) Uani 1 1 d . . . . .
N007 N 0.2259(2) 0.4386(2) 0.50852(11) 0.0335(9) Uani 1 1 d . . . . .
C008 C 0.1705(3) 0.5583(3) 0.45199(13) 0.0325(10) Uani 1 1 d . . . . .
C009 C 0.1742(3) 0.6197(3) 0.42605(12) 0.0336(10) Uani 1 1 d . . . . .
C00A C 0.3082(3) 0.5924(3) 0.43035(13) 0.0358(10) Uani 1 1 d . . . . .
C00B C 0.2533(3) 0.4040(3) 0.39185(13) 0.0363(11) Uani 1 1 d . . . . .
C00C C 0.2516(3) 0.6387(3) 0.41349(13) 0.0333(10) Uani 1 1 d . . . . .
C00D C 0.0993(3) 0.5362(3) 0.46485(14) 0.0410(12) Uani 1 1 d . . . . .
H00D H 0.095476 0.494447 0.481824 0.049 Uiso 1 1 calc R U . . .
C00F C 0.2343(3) 0.5511(3) 0.54560(14) 0.0337(10) Uani 1 1 d . . . . .
C00G C 0.1085(3) 0.6565(3) 0.41493(14) 0.0376(11) Uani 1 1 d . . . . .
H00G H 0.111791 0.697662 0.397552 0.045 Uiso 1 1 calc R U . . .
C00H C 0.3835(3) 0.6077(3) 0.41910(15) 0.0448(12) Uani 1 1 d . . . . .
H00H H 0.423420 0.578418 0.429812 0.054 Uiso 1 1 calc R U . . .
C00J C 0.2123(3) 0.4708(3) 0.54293(14) 0.0348(10) Uani 1 1 d . . . . .
C00K C 0.3028(3) 0.3558(3) 0.37186(15) 0.0429(12) Uani 1 1 d . . . . .
C00L C 0.2117(3) 0.3646(3) 0.50414(15) 0.0451(13) Uani 1 1 d . . . . .
H00L H 0.221597 0.341782 0.480159 0.054 Uiso 1 1 calc R U . . .
C00M C 0.3560(3) 0.4090(3) 0.43089(14) 0.0411(12) Uani 1 1 d . . . . .
C00N C 0.2923(3) 0.6522(3) 0.51463(15) 0.0431(12) Uani 1 1 d . . . . .
H00N H 0.314445 0.673180 0.492367 0.052 Uiso 1 1 calc R U . . .
C00O C 0.1802(3) 0.4162(3) 0.37899(15) 0.0441(12) Uani 1 1 d . . . . .
H00O H 0.146450 0.447725 0.392955 0.053 Uiso 1 1 calc R U . . .
C00P C 0.2704(3) 0.6946(3) 0.38715(15) 0.0432(12) Uani 1 1 d . . . . .
H00P H 0.231226 0.724498 0.376206 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.2246(3) 0.5937(3) 0.57832(14) 0.0402(12) Uani 1 1 d . . . . .
H00Q H 0.200214 0.572781 0.600002 0.048 Uiso 1 1 calc R U . . .
C00R C 0.1831(4) 0.3199(3) 0.53305(15) 0.0463(13) Uani 1 1 d . . . . .
H00R H 0.173518 0.267525 0.529059 0.056 Uiso 1 1 calc R U . . .
C00S C 0.0331(3) 0.5739(4) 0.45345(16) 0.0495(14) Uani 1 1 d . . . . .
H00S H -0.015009 0.557912 0.462681 0.059 Uiso 1 1 calc R U . . .
C00T C 0.1830(3) 0.4286(3) 0.57261(13) 0.0363(11) Uani 1 1 d . . . . .
H00T H 0.172679 0.452071 0.596377 0.044 Uiso 1 1 calc R U . . .
C00U C 0.4015(3) 0.6644(4) 0.39272(16) 0.0501(14) Uani 1 1 d . . . . .
H00U H 0.452957 0.673196 0.385954 0.060 Uiso 1 1 calc R U . . .
C00V C 0.1689(3) 0.3529(3) 0.56766(15) 0.0434(12) Uani 1 1 d . . . . .
H00V H 0.149439 0.323433 0.588064 0.052 Uiso 1 1 calc R U . . .
C00W C 0.0385(3) 0.6347(3) 0.42854(15) 0.0444(12) Uani 1 1 d . . . . .
H00W H -0.005869 0.661223 0.420894 0.053 Uiso 1 1 calc R U . . .
C00X C 0.2069(4) 0.3360(3) 0.32510(16) 0.0534(15) Uani 1 1 d . . . . .
H00X H 0.190593 0.313673 0.301897 0.064 Uiso 1 1 calc R U . . .
C00Y C 0.3448(4) 0.7074(3) 0.37658(16) 0.0492(14) Uani 1 1 d . . . . .
H00Y H 0.356752 0.745468 0.358398 0.059 Uiso 1 1 calc R U . . .
C00Z C 0.2863(4) 0.6970(3) 0.54738(16) 0.0494(14) Uani 1 1 d . . . . .
H00Z H 0.306217 0.747068 0.547698 0.059 Uiso 1 1 calc R U . . .
C010 C 0.1566(4) 0.3820(3) 0.34548(15) 0.0460(13) Uani 1 1 d . . . . .
H010 H 0.106430 0.389730 0.336404 0.055 Uiso 1 1 calc R U . . .
C011 C 0.2795(4) 0.3223(3) 0.33783(16) 0.0505(15) Uani 1 1 d . . . . .
H011 H 0.313016 0.290726 0.323766 0.061 Uiso 1 1 calc R U . . .
C013 C 0.2516(3) 0.6680(3) 0.57870(16) 0.0464(13) Uani 1 1 d . . . . .
H013 H 0.245669 0.698381 0.600827 0.056 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
Ir01 S03 2.5656(14) . ?
Ir01 N005 2.058(4) . ?
Ir01 N006 2.037(4) . ?
Ir01 N007 2.110(4) . ?
Ir01 C008 2.023(5) . ?
Ir01 C00A 2.020(5) . ?
S002 C00K 1.733(6) . ?
S002 C00M 1.759(5) . ?
S03 C00M 1.701(6) . ?
N005 C00B 1.399(6) . ?
N005 C00M 1.317(7) . ?
N006 C00F 1.364(6) . ?
N006 C00N 1.329(7) . ?
N007 C00J 1.357(6) . ?
N007 C00L 1.339(7) . ?
C008 C009 1.417(7) . ?
C008 C00D 1.388(7) . ?
C009 C00C 1.474(7) . ?
C009 C00G 1.383(7) . ?
C00A C00C 1.419(7) . ?
C00A C00H 1.411(7) . ?
C00B C00K 1.405(7) . ?
C00B C00O 1.384(8) . ?
C00C C00P 1.392(7) . ?
C00D H00D 0.9500 . ?
C00D C00S 1.402(8) . ?
C00F C00J 1.471(7) . ?
C00F C00Q 1.384(7) . ?
C00G H00G 0.9500 . ?
C00G C00W 1.379(8) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.400(8) . ?
C00J C00T 1.381(7) . ?
C00K C011 1.396(8) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.380(8) . ?
C00N H00N 0.9500 . ?
C00N C00Z 1.401(8) . ?
C00O H00O 0.9500 . ?
C00O C010 1.387(7) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.383(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C013 1.394(8) . ?
C00R H00R 0.9500 . ?
C00R C00V 1.372(8) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.388(8) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.368(8) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.377(9) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C010 1.399(9) . ?
C00X C011 1.377(9) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.359(8) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C013 H013 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
N005 Ir01 S03 66.21(13) . . ?
N005 Ir01 N007 97.35(16) . . ?
N006 Ir01 S03 105.69(12) . . ?
N006 Ir01 N005 171.07(16) . . ?
N006 Ir01 N007 78.39(16) . . ?
N007 Ir01 S03 89.90(11) . . ?
C008 Ir01 S03 166.84(13) . . ?
C008 Ir01 N005 101.10(18) . . ?
C008 Ir01 N006 87.19(17) . . ?
C008 Ir01 N007 95.47(18) . . ?
C00A Ir01 S03 94.94(15) . . ?
C00A Ir01 N005 88.06(18) . . ?
C00A Ir01 N006 96.65(18) . . ?
C00A Ir01 N007 173.87(18) . . ?
C00A Ir01 C008 80.6(2) . . ?
C00K S002 C00M 89.7(3) . . ?
C00M S03 Ir01 74.86(18) . . ?
C00B N005 Ir01 142.9(4) . . ?
C00M N005 Ir01 103.1(3) . . ?
C00M N005 C00B 113.6(4) . . ?
C00F N006 Ir01 116.3(3) . . ?
C00N N006 Ir01 124.3(4) . . ?
C00N N006 C00F 119.3(4) . . ?
C00J N007 Ir01 115.0(3) . . ?
C00L N007 Ir01 126.5(3) . . ?
C00L N007 C00J 118.5(4) . . ?
C009 C008 Ir01 115.7(4) . . ?
C00D C008 Ir01 126.6(4) . . ?
C00D C008 C009 117.7(5) . . ?
C008 C009 C00C 114.1(4) . . ?
C00G C009 C008 120.1(5) . . ?
C00G C009 C00C 125.7(5) . . ?
C00C C00A Ir01 116.2(4) . . ?
C00H C00A Ir01 128.0(4) . . ?
C00H C00A C00C 115.8(5) . . ?
N005 C00B C00K 112.4(5) . . ?
C00O C00B N005 127.0(5) . . ?
C00O C00B C00K 120.6(5) . . ?
C00A C00C C009 113.3(4) . . ?
C00P C00C C009 125.5(5) . . ?
C00P C00C C00A 121.2(5) . . ?
C008 C00D H00D 119.1 . . ?
C008 C00D C00S 121.8(5) . . ?
C00S C00D H00D 119.1 . . ?
N006 C00F C00J 115.6(4) . . ?
N006 C00F C00Q 121.5(5) . . ?
C00Q C00F C00J 122.9(5) . . ?
C009 C00G H00G 119.3 . . ?
C00W C00G C009 121.3(5) . . ?
C00W C00G H00G 119.3 . . ?
C00A C00H H00H 118.8 . . ?
C00U C00H C00A 122.4(5) . . ?
C00U C00H H00H 118.8 . . ?
N007 C00J C00F 114.4(4) . . ?
N007 C00J C00T 120.9(5) . . ?
C00T C00J C00F 124.7(4) . . ?
C00B C00K S002 111.1(4) . . ?
C011 C00K S002 128.8(5) . . ?
C011 C00K C00B 120.2(6) . . ?
N007 C00L H00L 118.7 . . ?
N007 C00L C00R 122.7(5) . . ?
C00R C00L H00L 118.7 . . ?
S03 C00M S002 131.2(3) . . ?
N005 C00M S002 113.3(4) . . ?
N005 C00M S03 115.5(4) . . ?
N006 C00N H00N 119.2 . . ?
N006 C00N C00Z 121.6(5) . . ?
C00Z C00N H00N 119.2 . . ?
C00B C00O H00O 120.4 . . ?
C00B C00O C010 119.2(5) . . ?
C010 C00O H00O 120.4 . . ?
C00C C00P H00P 119.3 . . ?
C00Y C00P C00C 121.3(5) . . ?
C00Y C00P H00P 119.3 . . ?
C00F C00Q H00Q 120.8 . . ?
C00F C00Q C013 118.4(5) . . ?
C013 C00Q H00Q 120.8 . . ?
C00L C00R H00R 120.7 . . ?
C00V C00R C00L 118.6(5) . . ?
C00V C00R H00R 120.7 . . ?
C00D C00S H00S 120.4 . . ?
C00W C00S C00D 119.2(5) . . ?
C00W C00S H00S 120.4 . . ?
C00J C00T H00T 120.1 . . ?
C00V C00T C00J 119.8(5) . . ?
C00V C00T H00T 120.1 . . ?
C00H C00U H00U 119.9 . . ?
C00Y C00U C00H 120.1(5) . . ?
C00Y C00U H00U 119.9 . . ?
C00R C00V H00V 120.2 . . ?
C00T C00V C00R 119.5(5) . . ?
C00T C00V H00V 120.2 . . ?
C00G C00W C00S 119.7(5) . . ?
C00G C00W H00W 120.1 . . ?
C00S C00W H00W 120.1 . . ?
C010 C00X H00X 119.2 . . ?
C011 C00X H00X 119.2 . . ?
C011 C00X C010 121.6(5) . . ?
C00P C00Y H00Y 120.4 . . ?
C00U C00Y C00P 119.2(5) . . ?
C00U C00Y H00Y 120.4 . . ?
C00N C00Z H00Z 120.4 . . ?
C013 C00Z C00N 119.2(5) . . ?
C013 C00Z H00Z 120.4 . . ?
C00O C010 C00X 119.8(6) . . ?
C00O C010 H010 120.1 . . ?
C00X C010 H010 120.1 . . ?
C00K C011 H011 120.8 . . ?
C00X C011 C00K 118.5(6) . . ?
C00X C011 H011 120.8 . . ?
C00Q C013 H013 120.0 . . ?
C00Z C013 C00Q 119.9(5) . . ?
C00Z C013 H013 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 S03 C00M S002 174.3(4) . . . . ?
Ir01 S03 C00M N005 -4.9(4) . . . . ?
Ir01 N005 C00B C00K 169.7(4) . . . . ?
Ir01 N005 C00B C00O -12.1(9) . . . . ?
Ir01 N005 C00M S002 -173.3(3) . . . . ?
Ir01 N005 C00M S03 6.1(4) . . . . ?
Ir01 N006 C00F C00J 6.0(5) . . . . ?
Ir01 N006 C00F C00Q -176.2(4) . . . . ?
Ir01 N006 C00N C00Z 178.1(4) . . . . ?
Ir01 N007 C00J C00F -2.1(5) . . . . ?
Ir01 N007 C00J C00T -179.7(4) . . . . ?
Ir01 N007 C00L C00R 178.8(4) . . . . ?
Ir01 C008 C009 C00C 1.8(5) . . . . ?
Ir01 C008 C009 C00G -177.7(4) . . . . ?
Ir01 C008 C00D C00S 177.5(4) . . . . ?
Ir01 C00A C00C C009 -0.2(5) . . . . ?
Ir01 C00A C00C C00P -178.8(4) . . . . ?
Ir01 C00A C00H C00U 179.1(4) . . . . ?
S002 C00K C011 C00X 178.4(4) . . . . ?
N005 C00B C00K S002 1.0(5) . . . . ?
N005 C00B C00K C011 -178.9(4) . . . . ?
N005 C00B C00O C010 -179.8(5) . . . . ?
N006 C00F C00J N007 -2.4(6) . . . . ?
N006 C00F C00J C00T 175.0(5) . . . . ?
N006 C00F C00Q C013 -1.6(7) . . . . ?
N006 C00N C00Z C013 -2.8(8) . . . . ?
N007 C00J C00T C00V 1.4(7) . . . . ?
N007 C00L C00R C00V -0.1(9) . . . . ?
C008 C009 C00C C00A -1.0(6) . . . . ?
C008 C009 C00C C00P 177.5(5) . . . . ?
C008 C009 C00G C00W -0.1(7) . . . . ?
C008 C00D C00S C00W 0.2(9) . . . . ?
C009 C008 C00D C00S -1.3(8) . . . . ?
C009 C00C C00P C00Y -178.8(5) . . . . ?
C009 C00G C00W C00S -1.0(8) . . . . ?
C00A C00C C00P C00Y -0.4(8) . . . . ?
C00A C00H C00U C00Y -0.3(9) . . . . ?
C00B N005 C00M S002 1.2(6) . . . . ?
C00B N005 C00M S03 -179.4(3) . . . . ?
C00B C00K C011 C00X -1.7(8) . . . . ?
C00B C00O C010 C00X -0.3(8) . . . . ?
C00C C009 C00G C00W -179.5(5) . . . . ?
C00C C00A C00H C00U -0.6(8) . . . . ?
C00C C00P C00Y C00U -0.5(8) . . . . ?
C00D C008 C009 C00C -179.2(4) . . . . ?
C00D C008 C009 C00G 1.3(7) . . . . ?
C00D C00S C00W C00G 1.0(8) . . . . ?
C00F N006 C00N C00Z 1.4(8) . . . . ?
C00F C00J C00T C00V -175.9(5) . . . . ?
C00F C00Q C013 C00Z 0.1(8) . . . . ?
C00G C009 C00C C00A 178.5(4) . . . . ?
C00G C009 C00C C00P -3.0(8) . . . . ?
C00H C00A C00C C009 179.5(4) . . . . ?
C00H C00A C00C C00P 0.9(7) . . . . ?
C00H C00U C00Y C00P 0.9(9) . . . . ?
C00J N007 C00L C00R 0.6(8) . . . . ?
C00J C00F C00Q C013 176.1(5) . . . . ?
C00J C00T C00V C00R -0.9(8) . . . . ?
C00K S002 C00M S03 -179.8(4) . . . . ?
C00K S002 C00M N005 -0.5(4) . . . . ?
C00K C00B C00O C010 -1.7(8) . . . . ?
C00L N007 C00J C00F 176.3(5) . . . . ?
C00L N007 C00J C00T -1.3(7) . . . . ?
C00L C00R C00V C00T 0.2(8) . . . . ?
C00M S002 C00K C00B -0.3(4) . . . . ?
C00M S002 C00K C011 179.6(5) . . . . ?
C00M N005 C00B C00K -1.5(6) . . . . ?
C00M N005 C00B C00O 176.8(5) . . . . ?
C00N N006 C00F C00J -177.0(4) . . . . ?
C00N N006 C00F C00Q 0.8(7) . . . . ?
C00N C00Z C013 C00Q 2.0(8) . . . . ?
C00O C00B C00K S002 -177.3(4) . . . . ?
C00O C00B C00K C011 2.7(8) . . . . ?
C00Q C00F C00J N007 179.8(5) . . . . ?
C00Q C00F C00J C00T -2.8(8) . . . . ?
C010 C00X C011 C00K -0.3(8) . . . . ?
C011 C00X C010 C00O 1.3(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.459 154.5 44.4 '2 ?'
2 0.000 0.250 0.251 124.2 34.3 ?
3 0.000 0.250 -0.001 124.2 34.5 ?
4 0.000 0.250 0.791 154.5 44.5 '2 ?'
5 0.000 0.750 0.541 154.5 44.5 '2 ?'
6 0.000 0.750 0.749 124.2 34.5 ?
7 0.000 0.750 0.001 124.2 34.3 ?
8 0.000 0.750 0.209 154.5 44.4 '2 ?'
9 0.500 0.250 0.709 154.5 44.4 '2 ?'
10 0.500 0.750 0.291 154.5 44.5 '2 ?'
11 0.500 0.250 0.501 124.2 34.3 ?
12 0.500 0.250 0.249 124.2 34.5 ?
13 0.500 0.750 0.499 124.2 34.5 ?
14 0.500 0.750 0.751 124.2 34.3 ?
15 0.500 0.250 0.041 154.5 44.5 '2 ?'
16 0.500 0.750 0.959 154.5 44.4 '2 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
