# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_mo_8
_database_code_depnum_ccdc_archive 'CCDC 2022648'
loop_
_audit_author_name
_audit_author_address
'Iti Gupta'
;IIT Gandhinagar
India
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir-BTD-IG
_chemical_formula_moiety         'C41 H27 Ir N6 S2, 1(C1 H1 Cl3)'
_chemical_formula_sum            'C42 H28 Cl3 Ir N6 S2'
_chemical_formula_weight         979.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H27 Ir1 N6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.3922(6)
_cell_length_b                   13.6988(11)
_cell_length_c                   16.1785(6)
_cell_angle_alpha                103.329(5)
_cell_angle_beta                 106.405(5)
_cell_angle_gamma                104.690(6)
_cell_volume                     1826.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.9120
_cell_measurement_theta_min      2.2800
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50381
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     -9.83 350.17   0.50    8.00  77.72 -13.22  30.17    --   720
  2  ω   -110.93 -13.43   0.50    8.00    --  -56.90 118.35  56.89  195
  3  ω     -9.50  24.50   0.50    8.00    --  -14.32 -81.06  67.81   68
  4  φ   -339.99  20.01   0.50    8.00  12.52 -13.22 -59.07    --   720
  5  ω    -75.35 -13.85   0.50    8.00    --  -14.32 119.59 172.09  123
  6  ω   -103.14  11.86   0.50    8.00    --  -13.22 -59.77 -51.73  230
  7  ω    -71.01 -11.51   0.50    8.00    --  -14.32 112.00 -33.32  119
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063051000
_diffrn_orient_matrix_UB_12      0.0414172000
_diffrn_orient_matrix_UB_13      0.0378785000
_diffrn_orient_matrix_UB_21      -0.0789884000
_diffrn_orient_matrix_UB_22      -0.0267502000
_diffrn_orient_matrix_UB_23      -0.0053899000
_diffrn_orient_matrix_UB_31      0.0271393000
_diffrn_orient_matrix_UB_32      -0.0278234000
_diffrn_orient_matrix_UB_33      0.0295405000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4762
_reflns_number_total             7164
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       Apex-III
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.975
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      0.993
_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)+(0.0673P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1-C42 = Cl2-C42 = Cl3-C42
 1.78 with sigma of 0.02
 Cl11-C142 = Cl12-C142 = Cl13-C142
 1.78 with sigma of 0.02
 Cl1-Cl2 = Cl2-Cl3 = Cl3-Cl1
 2.85 with sigma of 0.04
 Cl11-Cl12 = Cl12-Cl13 = Cl13-Cl11
 2.85 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl3 \\sim C42: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Cl11 \\sim Cl12 \\sim Cl13 \\sim C142: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim N5 \\sim S2 \\sim
N6: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.06 within 2A
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C42)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl11) \\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(Cl13) \\sim Ueq,
Uanis(C142) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(S2) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
4. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, Cl12, Cl13, C142
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37, C38, C39, C40, C41, N5, S2, N6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl11)=Sof(Cl12)=Sof(Cl13)=Sof(C142)=Sof(H142)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C42)=Sof(H42)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C42(H42), C142(H142)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.67237(4) 0.34378(3) 0.68816(2) 0.03934(14) Uani 1 1 d . . . . .
S1 S 0.5553(3) 0.23140(18) 0.28022(14) 0.0444(6) Uani 1 1 d . . . . .
S2 S 0.2246(7) -0.0109(3) 0.0147(2) 0.182(3) Uani 1 1 d . U . . .
N1 N 0.7707(8) 0.5055(5) 0.7441(4) 0.0380(17) Uani 1 1 d . . . . .
N2 N 0.5673(8) 0.1817(5) 0.6433(4) 0.0386(17) Uani 1 1 d . . . . .
N3 N 0.5267(8) 0.3649(5) 0.5723(4) 0.0341(16) Uani 1 1 d . . . . .
N4 N 0.8265(7) 0.3237(5) 0.6151(4) 0.0311(15) Uani 1 1 d . . . . .
N5 N 0.3534(14) 0.0911(7) 0.0988(5) 0.097(3) Uani 1 1 d . U . . .
N6 N 0.283(2) 0.0073(9) -0.0672(7) 0.174(6) Uani 1 1 d . U . . .
C1 C 0.8859(11) 0.5663(7) 0.7270(6) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.929240 0.532602 0.687065 0.055 Uiso 1 1 calc R U . . .
C2 C 0.9461(11) 0.6764(7) 0.7643(6) 0.048(2) Uani 1 1 d . . . . .
H2 H 1.027974 0.717126 0.749795 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8847(12) 0.7262(8) 0.8233(6) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.924502 0.801551 0.851108 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7636(12) 0.6628(8) 0.8404(6) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.717379 0.695180 0.879179 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7089(11) 0.5529(7) 0.8017(5) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.5830(11) 0.4796(7) 0.8154(5) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.5364(11) 0.3714(7) 0.7616(5) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.4093(12) 0.2982(8) 0.7685(6) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.375027 0.225101 0.733114 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3325(12) 0.3303(8) 0.8256(6) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.245178 0.279326 0.828185 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3819(13) 0.4355(9) 0.8789(6) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.330615 0.456815 0.919146 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5049(12) 0.5093(8) 0.8735(6) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.537891 0.581864 0.909895 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4370(10) 0.1256(7) 0.5699(5) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.392617 0.162011 0.531896 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3647(11) 0.0185(7) 0.5469(6) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.270696 -0.018750 0.494862 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4308(12) -0.0344(8) 0.6007(6) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.384172 -0.109464 0.585374 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5629(12) 0.0207(8) 0.6759(6) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.607852 -0.015828 0.713502 0.068 Uiso 1 1 calc R U . . .
C16 C 0.6329(10) 0.1298(7) 0.6983(5) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.7713(11) 0.1997(7) 0.7787(5) 0.046(2) Uani 1 1 d . . . . .
C18 C 0.8071(11) 0.3104(7) 0.7919(5) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.9322(11) 0.3788(7) 0.8712(6) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.959928 0.453654 0.882983 0.061 Uiso 1 1 calc R U . . .
C20 C 1.0160(12) 0.3415(8) 0.9326(6) 0.057(3) Uani 1 1 d . . . . .
H20 H 1.097987 0.390685 0.987048 0.069 Uiso 1 1 calc R U . . .
C21 C 0.9834(14) 0.2342(9) 0.9168(7) 0.071(3) Uani 1 1 d . . . . .
H21 H 1.046634 0.209492 0.958466 0.085 Uiso 1 1 calc R U . . .
C22 C 0.8587(13) 0.1618(8) 0.8405(6) 0.060(3) Uani 1 1 d . . . . .
H22 H 0.833122 0.087268 0.830397 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3948(10) 0.3885(7) 0.5648(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.356109 0.401748 0.613032 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3198(10) 0.3916(7) 0.4770(5) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.224793 0.406150 0.455915 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4112(10) 0.3695(6) 0.4291(5) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.390973 0.365324 0.367251 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5429(9) 0.3535(6) 0.4870(5) 0.0319(18) Uani 1 1 d . . . . .
C27 C 0.6702(9) 0.3371(6) 0.4666(5) 0.0340(19) Uani 1 1 d . . . . .
C28 C 0.8001(9) 0.3231(6) 0.5245(5) 0.0306(18) Uani 1 1 d . . . . .
C29 C 0.9271(9) 0.2997(6) 0.5017(6) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.942011 0.294212 0.445323 0.047 Uiso 1 1 calc R U . . .
C30 C 1.0233(10) 0.2869(7) 0.5767(6) 0.043(2) Uani 1 1 d . . . . .
H30 H 1.117166 0.270403 0.582167 0.051 Uiso 1 1 calc R U . . .
C31 C 0.9567(9) 0.3026(6) 0.6435(5) 0.0330(19) Uani 1 1 d . . . . .
H31 H 1.000695 0.298405 0.702582 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6738(9) 0.3382(7) 0.3755(5) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.7654(9) 0.4179(6) 0.3553(5) 0.0307(18) Uani 1 1 d . . . . .
H33 H 0.841768 0.482291 0.399555 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7318(11) 0.3921(7) 0.2602(6) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.779833 0.439749 0.233713 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6258(11) 0.2941(8) 0.2110(6) 0.046(2) Uani 1 1 d . . . . .
C36 C 0.5789(14) 0.2398(8) 0.1124(6) 0.059(2) Uani 1 1 d . U . . .
C37 C 0.4503(17) 0.1446(9) 0.0629(7) 0.088(4) Uani 1 1 d . U . . .
C38 C 0.405(2) 0.0974(10) -0.0338(8) 0.127(5) Uani 1 1 d . U . . .
C39 C 0.494(2) 0.1443(10) -0.0805(8) 0.123(5) Uani 1 1 d . U . . .
H39 H 0.468657 0.111513 -0.143770 0.147 Uiso 1 1 calc R U . . .
C40 C 0.6170(17) 0.2370(9) -0.0334(7) 0.088(4) Uani 1 1 d . U . . .
H40 H 0.676458 0.270912 -0.064023 0.105 Uiso 1 1 calc R U . . .
C41 C 0.6561(15) 0.2830(9) 0.0610(7) 0.071(3) Uani 1 1 d . U . . .
H41 H 0.741772 0.348581 0.091611 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0415(13) 0.0712(7) 0.6456(10) 0.071(4) Uani 0.409(12) 1 d D U P A 1
Cl2 Cl 1.1641(12) -0.0953(8) 0.7041(7) 0.068(3) Uani 0.409(12) 1 d D U P A 1
Cl3 Cl 0.8616(9) -0.1363(6) 0.6154(7) 0.063(3) Uani 0.409(12) 1 d D U P A 1
C42 C 1.0297(18) -0.0244(12) 0.7118(12) 0.044(5) Uani 0.409(12) 1 d D U P A 1
H42 H 1.016322 -0.001206 0.771601 0.052 Uiso 0.409(12) 1 calc R U P A 1
Cl11 Cl 1.028(2) 0.0695(12) 0.6425(14) 0.171(6) Uani 0.591(12) 1 d D U P A 2
Cl12 Cl 1.1769(9) -0.0398(9) 0.7375(6) 0.100(3) Uani 0.591(12) 1 d D U P A 2
Cl13 Cl 0.8411(7) -0.1179(5) 0.6742(7) 0.094(3) Uani 0.591(12) 1 d D U P A 2
C142 C 1.0173(19) -0.0609(16) 0.6387(14) 0.124(6) Uani 0.591(12) 1 d D U P A 2
H142 H 1.017025 -0.106863 0.580764 0.148 Uiso 0.591(12) 1 calc R U P A 2


_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 N1 2.036(7) . ?
Ir01 N2 2.042(7) . ?
Ir01 N3 2.114(6) . ?
Ir01 N4 2.141(6) . ?
Ir01 C7 2.020(9) . ?
Ir01 C18 2.018(8) . ?
S1 C32 1.709(8) . ?
S1 C35 1.734(9) . ?
S2 N5 1.613(9) . ?
S2 N6 1.617(12) . ?
N1 C1 1.327(11) . ?
N1 C5 1.358(11) . ?
N2 C12 1.334(10) . ?
N2 C16 1.372(10) . ?
N3 C23 1.338(10) . ?
N3 C26 1.409(9) . ?
N4 C28 1.415(9) . ?
N4 C31 1.309(9) . ?
N5 C37 1.362(14) . ?
N6 C38 1.325(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(12) . ?
C5 C6 1.451(13) . ?
C6 C7 1.417(12) . ?
C6 C11 1.396(12) . ?
C7 C8 1.399(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.361(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.356(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(12) . ?
C16 C17 1.462(12) . ?
C17 C18 1.418(12) . ?
C17 C22 1.391(12) . ?
C18 C19 1.393(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(13) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.412(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.351(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.426(11) . ?
C26 C27 1.383(11) . ?
C27 C28 1.399(10) . ?
C27 C32 1.488(10) . ?
C28 C29 1.432(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.417(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.345(12) . ?
C35 C36 1.477(12) . ?
C36 C37 1.405(15) . ?
C36 C41 1.385(13) . ?
C37 C38 1.438(14) . ?
C38 C39 1.411(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.355(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.410(14) . ?
C41 H41 0.9500 . ?
Cl1 C42 1.875(16) . ?
Cl2 C42 1.791(15) . ?
Cl3 C42 1.885(16) . ?
C42 H42 1.0000 . ?
Cl11 C142 1.749(17) . ?
Cl12 C142 1.761(17) . ?
Cl13 C142 1.941(17) . ?
C142 H142 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
N1 Ir01 N2 174.2(3) . . ?
N1 Ir01 N3 88.5(2) . . ?
N1 Ir01 N4 96.5(3) . . ?
N2 Ir01 N3 94.5(2) . . ?
N2 Ir01 N4 88.7(2) . . ?
N3 Ir01 N4 87.2(2) . . ?
C7 Ir01 N1 80.3(3) . . ?
C7 Ir01 N2 94.5(3) . . ?
C7 Ir01 N3 93.8(3) . . ?
C7 Ir01 N4 176.6(3) . . ?
C18 Ir01 N1 96.3(3) . . ?
C18 Ir01 N2 80.9(3) . . ?
C18 Ir01 N3 175.0(3) . . ?
C18 Ir01 N4 90.7(3) . . ?
C18 Ir01 C7 88.7(3) . . ?
C32 S1 C35 91.6(4) . . ?
N5 S2 N6 100.4(6) . . ?
C1 N1 Ir01 125.1(6) . . ?
C1 N1 C5 118.8(7) . . ?
C5 N1 Ir01 116.1(6) . . ?
C12 N2 Ir01 125.4(6) . . ?
C12 N2 C16 119.0(7) . . ?
C16 N2 Ir01 115.5(5) . . ?
C23 N3 Ir01 126.0(5) . . ?
C23 N3 C26 105.8(6) . . ?
C26 N3 Ir01 128.2(5) . . ?
C28 N4 Ir01 126.1(5) . . ?
C31 N4 Ir01 126.6(5) . . ?
C31 N4 C28 107.2(6) . . ?
C37 N5 S2 105.7(7) . . ?
C38 N6 S2 108.2(9) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(9) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(9) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.9(9) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(9) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 120.4(9) . . ?
N1 C5 C6 114.5(8) . . ?
C4 C5 C6 125.1(9) . . ?
C7 C6 C5 115.0(8) . . ?
C11 C6 C5 124.9(9) . . ?
C11 C6 C7 120.1(9) . . ?
C6 C7 Ir01 113.9(6) . . ?
C8 C7 Ir01 128.8(7) . . ?
C8 C7 C6 117.3(8) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(9) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(10) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.1(9) . . ?
C10 C11 H11 119.5 . . ?
N2 C12 H12 118.5 . . ?
N2 C12 C13 123.0(8) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(9) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(9) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(9) . . ?
C16 C15 H15 119.7 . . ?
N2 C16 C15 119.2(8) . . ?
N2 C16 C17 114.3(8) . . ?
C15 C16 C17 126.4(8) . . ?
C18 C17 C16 115.1(7) . . ?
C22 C17 C16 123.1(9) . . ?
C22 C17 C18 121.7(9) . . ?
C17 C18 Ir01 113.9(6) . . ?
C19 C18 Ir01 129.9(7) . . ?
C19 C18 C17 116.1(8) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(9) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(9) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 120.5 . . ?
C21 C22 C17 119.0(9) . . ?
C21 C22 H22 120.5 . . ?
N3 C23 H23 123.9 . . ?
N3 C23 C24 112.3(7) . . ?
C24 C23 H23 123.9 . . ?
C23 C24 H24 127.1 . . ?
C25 C24 C23 105.8(7) . . ?
C25 C24 H24 127.1 . . ?
C24 C25 H25 125.7 . . ?
C24 C25 C26 108.6(7) . . ?
C26 C25 H25 125.7 . . ?
N3 C26 C25 107.5(7) . . ?
C27 C26 N3 125.3(7) . . ?
C27 C26 C25 127.0(7) . . ?
C26 C27 C28 126.5(7) . . ?
C26 C27 C32 117.4(7) . . ?
C28 C27 C32 116.1(7) . . ?
N4 C28 C29 106.9(6) . . ?
C27 C28 N4 126.4(7) . . ?
C27 C28 C29 126.6(7) . . ?
C28 C29 H29 126.5 . . ?
C30 C29 C28 107.0(7) . . ?
C30 C29 H29 126.5 . . ?
C29 C30 H30 126.6 . . ?
C29 C30 C31 106.8(7) . . ?
C31 C30 H30 126.6 . . ?
N4 C31 C30 112.1(7) . . ?
N4 C31 H31 124.0 . . ?
C30 C31 H31 124.0 . . ?
C27 C32 S1 120.4(6) . . ?
C33 C32 S1 111.9(6) . . ?
C33 C32 C27 127.6(7) . . ?
C32 C33 H33 124.2 . . ?
C32 C33 C34 111.5(7) . . ?
C34 C33 H33 124.2 . . ?
C33 C34 H34 123.0 . . ?
C35 C34 C33 113.9(8) . . ?
C35 C34 H34 123.0 . . ?
C34 C35 S1 110.9(6) . . ?
C34 C35 C36 126.9(8) . . ?
C36 C35 S1 122.1(8) . . ?
C37 C36 C35 123.4(9) . . ?
C41 C36 C35 121.5(10) . . ?
C41 C36 C37 115.0(9) . . ?
N5 C37 C36 125.0(9) . . ?
N5 C37 C38 113.7(11) . . ?
C36 C37 C38 121.3(11) . . ?
N6 C38 C37 111.9(11) . . ?
N6 C38 C39 127.9(11) . . ?
C39 C38 C37 120.1(13) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.9(11) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(11) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 124.9(11) . . ?
C36 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
Cl1 C42 Cl3 94.6(8) . . ?
Cl1 C42 H42 118.1 . . ?
Cl2 C42 Cl1 111.1(10) . . ?
Cl2 C42 Cl3 91.7(8) . . ?
Cl2 C42 H42 118.1 . . ?
Cl3 C42 H42 118.1 . . ?
Cl11 C142 Cl12 102.3(12) . . ?
Cl11 C142 Cl13 106.5(12) . . ?
Cl11 C142 H142 115.3 . . ?
Cl12 C142 Cl13 100.3(10) . . ?
Cl12 C142 H142 115.3 . . ?
Cl13 C142 H142 115.3 . . ?

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 N1 C1 C2 177.9(6) . . . . ?
Ir01 N1 C5 C4 -177.5(6) . . . . ?
Ir01 N1 C5 C6 1.1(9) . . . . ?
Ir01 N2 C12 C13 -174.7(6) . . . . ?
Ir01 N2 C16 C15 176.0(7) . . . . ?
Ir01 N2 C16 C17 -2.0(9) . . . . ?
Ir01 N3 C23 C24 -176.8(5) . . . . ?
Ir01 N3 C26 C25 176.5(5) . . . . ?
Ir01 N3 C26 C27 -7.5(11) . . . . ?
Ir01 N4 C28 C27 1.0(10) . . . . ?
Ir01 N4 C28 C29 -175.9(5) . . . . ?
Ir01 N4 C31 C30 175.7(5) . . . . ?
Ir01 C7 C8 C9 177.1(7) . . . . ?
Ir01 C18 C19 C20 -176.7(8) . . . . ?
S1 C32 C33 C34 2.7(9) . . . . ?
S1 C35 C36 C37 14.6(14) . . . . ?
S1 C35 C36 C41 -168.5(8) . . . . ?
S2 N5 C37 C36 179.2(11) . . . . ?
S2 N5 C37 C38 2.0(16) . . . . ?
S2 N6 C38 C37 4(2) . . . . ?
S2 N6 C38 C39 179.7(16) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
N1 C5 C6 C7 -4.6(11) . . . . ?
N1 C5 C6 C11 177.9(8) . . . . ?
N2 C12 C13 C14 -1.4(13) . . . . ?
N2 C16 C17 C18 5.7(11) . . . . ?
N2 C16 C17 C22 -177.0(8) . . . . ?
N3 C23 C24 C25 -0.5(10) . . . . ?
N3 C26 C27 C28 3.8(13) . . . . ?
N3 C26 C27 C32 -173.8(7) . . . . ?
N4 C28 C29 C30 0.2(9) . . . . ?
N5 S2 N6 C38 -2.2(16) . . . . ?
N5 C37 C38 N6 -4(2) . . . . ?
N5 C37 C38 C39 179.7(15) . . . . ?
N6 S2 N5 C37 0.0(12) . . . . ?
N6 C38 C39 C40 -179.3(18) . . . . ?
C1 N1 C5 C4 1.0(11) . . . . ?
C1 N1 C5 C6 179.6(7) . . . . ?
C1 C2 C3 C4 -1.2(12) . . . . ?
C2 C3 C4 C5 1.8(12) . . . . ?
C3 C4 C5 N1 -1.7(12) . . . . ?
C3 C4 C5 C6 179.9(8) . . . . ?
C4 C5 C6 C7 174.0(8) . . . . ?
C4 C5 C6 C11 -3.6(14) . . . . ?
C5 N1 C1 C2 -0.5(12) . . . . ?
C5 C6 C7 Ir01 5.9(9) . . . . ?
C5 C6 C7 C8 -176.4(7) . . . . ?
C5 C6 C11 C10 176.6(8) . . . . ?
C6 C7 C8 C9 -0.2(13) . . . . ?
C7 C6 C11 C10 -0.8(13) . . . . ?
C7 C8 C9 C10 -1.2(14) . . . . ?
C8 C9 C10 C11 1.6(14) . . . . ?
C9 C10 C11 C6 -0.6(14) . . . . ?
C11 C6 C7 Ir01 -176.5(6) . . . . ?
C11 C6 C7 C8 1.2(12) . . . . ?
C12 N2 C16 C15 0.4(12) . . . . ?
C12 N2 C16 C17 -177.6(7) . . . . ?
C12 C13 C14 C15 1.5(14) . . . . ?
C13 C14 C15 C16 -0.8(15) . . . . ?
C14 C15 C16 N2 -0.2(14) . . . . ?
C14 C15 C16 C17 177.5(9) . . . . ?
C15 C16 C17 C18 -172.1(9) . . . . ?
C15 C16 C17 C22 5.1(15) . . . . ?
C16 N2 C12 C13 0.4(12) . . . . ?
C16 C17 C18 Ir01 -6.7(10) . . . . ?
C16 C17 C18 C19 175.9(8) . . . . ?
C16 C17 C22 C21 -177.0(9) . . . . ?
C17 C18 C19 C20 0.3(14) . . . . ?
C18 C17 C22 C21 0.2(15) . . . . ?
C18 C19 C20 C21 2.3(16) . . . . ?
C19 C20 C21 C22 -3.6(17) . . . . ?
C20 C21 C22 C17 2.4(16) . . . . ?
C22 C17 C18 Ir01 176.0(7) . . . . ?
C22 C17 C18 C19 -1.5(13) . . . . ?
C23 N3 C26 C25 -1.3(9) . . . . ?
C23 N3 C26 C27 174.7(8) . . . . ?
C23 C24 C25 C26 -0.4(9) . . . . ?
C24 C25 C26 N3 1.1(9) . . . . ?
C24 C25 C26 C27 -174.8(8) . . . . ?
C25 C26 C27 C28 178.9(8) . . . . ?
C25 C26 C27 C32 1.3(12) . . . . ?
C26 N3 C23 C24 1.1(9) . . . . ?
C26 C27 C28 N4 -0.4(13) . . . . ?
C26 C27 C28 C29 175.9(8) . . . . ?
C26 C27 C32 S1 -75.9(9) . . . . ?
C26 C27 C32 C33 104.4(10) . . . . ?
C27 C28 C29 C30 -176.7(8) . . . . ?
C27 C32 C33 C34 -177.7(8) . . . . ?
C28 N4 C31 C30 -0.1(9) . . . . ?
C28 C27 C32 S1 106.2(8) . . . . ?
C28 C27 C32 C33 -73.4(11) . . . . ?
C28 C29 C30 C31 -0.3(9) . . . . ?
C29 C30 C31 N4 0.3(10) . . . . ?
C31 N4 C28 C27 176.8(7) . . . . ?
C31 N4 C28 C29 0.0(8) . . . . ?
C32 S1 C35 C34 -1.1(7) . . . . ?
C32 S1 C35 C36 175.1(8) . . . . ?
C32 C27 C28 N4 177.2(7) . . . . ?
C32 C27 C28 C29 -6.5(12) . . . . ?
C32 C33 C34 C35 -3.6(11) . . . . ?
C33 C34 C35 S1 2.9(10) . . . . ?
C33 C34 C35 C36 -173.1(9) . . . . ?
C34 C35 C36 C37 -169.8(10) . . . . ?
C34 C35 C36 C41 7.1(16) . . . . ?
C35 S1 C32 C27 179.4(7) . . . . ?
C35 S1 C32 C33 -0.9(6) . . . . ?
C35 C36 C37 N5 0.3(19) . . . . ?
C35 C36 C37 C38 177.2(13) . . . . ?
C35 C36 C41 C40 -179.0(11) . . . . ?
C36 C37 C38 N6 179.0(15) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C37 C36 C41 C40 -1.8(17) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C39 C40 C41 C36 1(2) . . . . ?
C41 C36 C37 N5 -176.8(12) . . . . ?
C41 C36 C37 C38 0.1(19) . . . . ?

_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 3.948
_oxdiff_exptl_absorpt_empirical_full_min 0.449
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_sam6
_database_code_depnum_ccdc_archive 'CCDC 2022646'
loop_
_audit_author_name
_audit_author_address
'Iti Gupta'
;IIT Gandhinagar
India
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir-thia-IG
_chemical_formula_moiety         'C35 H25 Ir N4 S'
_chemical_formula_sum            'C35 H25 Ir N4 S'
_chemical_formula_weight         725.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H25 Ir N4 S1'
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                   14.5183(4)
_cell_length_b                   9.2894(3)
_cell_length_c                   20.2339(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.517(3)
_cell_angle_gamma                90
_cell_volume                     2723.73(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8060
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3790
_cell_measurement_theta_min      2.1160
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.108
_exptl_absorpt_coefficient_mu    5.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -138.17  61.83   0.50    1.00  13.02 -13.22 -30.17    --   400
  2  ω    -94.73 -12.73   0.50    1.00    --  -35.64 116.35  -4.95  164
  3  ω   -103.14  11.86   0.50    1.00    --  -13.22 -59.77-123.73  230
  4  ω    -52.42  21.58   0.50    1.00    --  -13.22  83.74 -29.95  148
  5  φ   -101.99  62.01   0.50    1.00  12.52 -13.22 -59.07    --   328
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106435000
_diffrn_orient_matrix_UB_12      -0.0073705000
_diffrn_orient_matrix_UB_13      0.0344993000
_diffrn_orient_matrix_UB_21      -0.0472909000
_diffrn_orient_matrix_UB_22      0.0091508000
_diffrn_orient_matrix_UB_23      0.0059372000
_diffrn_orient_matrix_UB_31      -0.0068116000
_diffrn_orient_matrix_UB_32      -0.0754647000
_diffrn_orient_matrix_UB_33      -0.0027005000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5033
_reflns_number_total             6571
_reflns_odcompleteness_completeness 70.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     41.25
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       Apex-III
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.047
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      0.957
_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)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C32, C132}
3. Uiso/Uaniso restraints and constraints
S1 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim S101 \\sim C132 \\sim C133
\\sim C134 \\sim C135: within 2A with sigma of 0.015 and sigma for terminal
atoms of 0.03 within 2A
Uanis(S1) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(S101) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq: with sigma
of 0.015 and sigma for terminal atoms of 0.03
Uanis(C32) = Uanis(C132)
4. Rigid body (RIGU) restrains
 S1, C32, C33, C34, C35, S101, C132, C133, C134, C135
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{S1, C32, C33, C34, C35} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S101, C132, C133, C134, C135}
6. Others
 Sof(S101)=Sof(C132)=Sof(C133)=Sof(H133)=Sof(C134)=Sof(H134)=Sof(C135)=
 Sof(H135)=1-FVAR(1)
 Sof(S1)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C133(H133), C134(H134), C135(H135)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.72130(2) 0.26500(2) 0.45881(2) 0.01365(6) Uani 1 1 d . . . . .
N1 N 0.7214(2) 0.4467(3) 0.51583(17) 0.0160(8) Uani 1 1 d . . . . .
N2 N 0.7192(2) 0.0976(3) 0.39317(17) 0.0161(8) Uani 1 1 d . . . . .
N3 N 0.8031(2) 0.1581(3) 0.53449(17) 0.0158(8) Uani 1 1 d . . . . .
N4 N 0.6058(2) 0.1799(3) 0.50556(17) 0.0150(7) Uani 1 1 d . . . . .
C1 C 0.6576(3) 0.4781(4) 0.5593(2) 0.0170(9) Uani 1 1 d . . . . .
H1 H 0.608235 0.412474 0.564137 0.020 Uiso 1 1 calc R U . . .
C2 C 0.6611(3) 0.6022(4) 0.5972(2) 0.0203(10) Uani 1 1 d . . . . .
H2 H 0.615687 0.621034 0.627978 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7327(3) 0.6987(4) 0.5893(2) 0.0223(10) Uani 1 1 d . . . . .
H3 H 0.737137 0.784519 0.614761 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7969(3) 0.6688(4) 0.5442(2) 0.0195(10) Uani 1 1 d . . . . .
H4 H 0.845938 0.734505 0.538474 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7910(3) 0.5427(4) 0.5066(2) 0.0152(9) Uani 1 1 d . . . . .
C6 C 0.8535(3) 0.4985(4) 0.4568(2) 0.0169(9) Uani 1 1 d . . . . .
C7 C 0.8323(3) 0.3649(4) 0.4246(2) 0.0171(9) Uani 1 1 d . . . . .
C8 C 0.8922(3) 0.3189(4) 0.3777(2) 0.0204(9) Uani 1 1 d . . . . .
H8 H 0.880885 0.229600 0.355833 0.024 Uiso 1 1 calc R U . . .
C9 C 0.9688(3) 0.4009(5) 0.3621(2) 0.0251(10) Uani 1 1 d . . . . .
H9 H 1.008161 0.367528 0.329563 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9872(3) 0.5312(5) 0.3941(2) 0.0246(10) Uani 1 1 d . . . . .
H10 H 1.039448 0.586495 0.383706 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9297(3) 0.5797(4) 0.4407(2) 0.0242(10) Uani 1 1 d . . . . .
H11 H 0.941899 0.669272 0.462132 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7547(3) -0.0353(4) 0.4071(2) 0.0210(10) Uani 1 1 d . . . . .
H12 H 0.784567 -0.052228 0.449441 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7489(3) -0.1463(4) 0.3617(2) 0.0237(10) Uani 1 1 d . . . . .
H13 H 0.773854 -0.238290 0.372852 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7066(3) -0.1218(5) 0.3002(2) 0.0279(11) Uani 1 1 d . . . . .
H14 H 0.702399 -0.196647 0.268182 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6701(3) 0.0121(5) 0.2854(2) 0.0237(10) Uani 1 1 d . . . . .
H15 H 0.640933 0.029942 0.242857 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6759(3) 0.1216(4) 0.3326(2) 0.0174(9) Uani 1 1 d . . . . .
C17 C 0.6366(3) 0.2666(4) 0.3249(2) 0.0191(9) Uani 1 1 d . . . . .
C18 C 0.6465(3) 0.3540(4) 0.3825(2) 0.0171(9) Uani 1 1 d . . . . .
C19 C 0.6063(3) 0.4915(4) 0.3775(2) 0.0212(10) Uani 1 1 d . . . . .
H19 H 0.611210 0.553845 0.414763 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5600(3) 0.5388(5) 0.3198(3) 0.0273(11) Uani 1 1 d . . . . .
H20 H 0.532789 0.631864 0.318419 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5526(3) 0.4523(5) 0.2640(2) 0.0269(11) Uani 1 1 d . . . . .
H21 H 0.521390 0.486444 0.224477 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5910(3) 0.3158(5) 0.2662(2) 0.0228(10) Uani 1 1 d . . . . .
H22 H 0.586461 0.255898 0.228037 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8936(3) 0.1325(4) 0.5329(2) 0.0186(9) Uani 1 1 d . . . . .
H23 H 0.930637 0.164728 0.498747 0.022 Uiso 1 1 calc R U . . .
C24 C 0.9270(3) 0.0521(4) 0.5879(2) 0.0203(10) Uani 1 1 d . . . . .
H24 H 0.988605 0.020240 0.597130 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8531(3) 0.0284(4) 0.6257(2) 0.0190(9) Uani 1 1 d . . . . .
H25 H 0.854247 -0.022294 0.666528 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7740(3) 0.0943(4) 0.5924(2) 0.0160(9) Uani 1 1 d . . . . .
C27 C 0.6813(3) 0.0896(4) 0.6103(2) 0.0148(9) Uani 1 1 d . . . . .
C28 C 0.6033(3) 0.1294(4) 0.5706(2) 0.0159(9) Uani 1 1 d . . . . .
C29 C 0.5089(3) 0.1271(4) 0.5871(2) 0.0193(10) Uani 1 1 d . . . . .
H29 H 0.486799 0.099551 0.628533 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4565(3) 0.1712(4) 0.5330(2) 0.0220(10) Uani 1 1 d . . . . .
H30 H 0.391207 0.179124 0.528968 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5187(3) 0.2031(4) 0.4838(2) 0.0183(9) Uani 1 1 d . . . . .
H31 H 0.500461 0.236753 0.440607 0.022 Uiso 1 1 calc R U . . .
S1 S 0.72795(19) 0.0798(3) 0.74783(12) 0.0239(6) Uani 0.633(4) 1 d D U P A 1
C32 C 0.6656(3) 0.0255(4) 0.6758(2) 0.0175(9) Uani 0.633(4) 1 d D U P A 1
C33 C 0.6113(7) -0.0855(12) 0.6895(6) 0.019(2) Uani 0.633(4) 1 d D U P A 1
H33 H 0.572690 -0.131148 0.656169 0.022 Uiso 0.633(4) 1 calc R U P A 1
C34 C 0.6142(14) -0.130(2) 0.7547(7) 0.0184(19) Uani 0.633(4) 1 d D U P A 1
H34 H 0.577307 -0.205677 0.770733 0.022 Uiso 0.633(4) 1 calc R U P A 1
C35 C 0.6768(13) -0.0531(17) 0.7932(7) 0.023(2) Uani 0.633(4) 1 d D U P A 1
H35 H 0.690597 -0.069968 0.839072 0.027 Uiso 0.633(4) 1 calc R U P A 1
S101 S 0.5829(3) -0.1090(5) 0.6844(3) 0.0173(11) Uani 0.367(4) 1 d D U P A 2
C132 C 0.6656(3) 0.0255(4) 0.6758(2) 0.0175(9) Uani 0.367(4) 1 d D U P A 2
C133 C 0.7091(13) 0.0494(19) 0.7343(8) 0.026(3) Uani 0.367(4) 1 d D U P A 2
H133 H 0.756114 0.120308 0.739961 0.032 Uiso 0.367(4) 1 calc R U P A 2
C134 C 0.683(2) -0.033(3) 0.7867(12) 0.025(3) Uani 0.367(4) 1 d D U P A 2
H134 H 0.706736 -0.022462 0.831237 0.031 Uiso 0.367(4) 1 calc R U P A 2
C135 C 0.619(3) -0.134(4) 0.7657(10) 0.017(3) Uani 0.367(4) 1 d D U P A 2
H135 H 0.596349 -0.207774 0.792880 0.021 Uiso 0.367(4) 1 calc R U P A 2


_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 N1 2.044(3) . ?
Ir1 N2 2.044(3) . ?
Ir1 N3 2.126(3) . ?
Ir1 N4 2.127(3) . ?
Ir1 C7 2.018(4) . ?
Ir1 C18 2.010(4) . ?
N1 C1 1.349(5) . ?
N1 C5 1.369(5) . ?
N2 C12 1.361(5) . ?
N2 C16 1.361(5) . ?
N3 C23 1.337(5) . ?
N3 C26 1.401(5) . ?
N4 C28 1.400(5) . ?
N4 C31 1.331(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.456(6) . ?
C6 C7 1.426(5) . ?
C6 C11 1.394(5) . ?
C7 C8 1.394(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(6) . ?
C16 C17 1.467(5) . ?
C17 C18 1.420(6) . ?
C17 C22 1.402(6) . ?
C18 C19 1.406(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.401(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.433(5) . ?
C26 C27 1.417(5) . ?
C27 C28 1.398(5) . ?
C27 C32 1.483(6) . ?
C27 C132 1.483(6) . ?
C28 C29 1.430(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.415(6) . ?
C31 H31 0.9500 . ?
S1 C32 1.742(5) . ?
S1 C35 1.733(11) . ?
C32 C33 1.338(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(10) . ?
C35 H35 0.9500 . ?
S101 C132 1.749(5) . ?
S101 C135 1.708(18) . ?
C132 C133 1.326(14) . ?
C133 H133 0.9500 . ?
C133 C134 1.38(2) . ?
C134 H134 0.9500 . ?
C134 C135 1.370(15) . ?
C135 H135 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
N1 Ir1 N3 89.90(12) . . ?
N1 Ir1 N4 91.66(12) . . ?
N2 Ir1 N1 173.83(13) . . ?
N2 Ir1 N3 95.62(13) . . ?
N2 Ir1 N4 91.48(12) . . ?
N3 Ir1 N4 85.82(13) . . ?
C7 Ir1 N1 80.85(15) . . ?
C7 Ir1 N2 96.15(15) . . ?
C7 Ir1 N3 92.24(14) . . ?
C7 Ir1 N4 172.27(15) . . ?
C18 Ir1 N1 94.33(15) . . ?
C18 Ir1 N2 80.10(15) . . ?
C18 Ir1 N3 175.62(14) . . ?
C18 Ir1 N4 95.19(14) . . ?
C18 Ir1 C7 87.30(16) . . ?
C1 N1 Ir1 124.8(3) . . ?
C1 N1 C5 119.4(3) . . ?
C5 N1 Ir1 115.8(3) . . ?
C12 N2 Ir1 124.5(3) . . ?
C12 N2 C16 118.9(4) . . ?
C16 N2 Ir1 116.6(3) . . ?
C23 N3 Ir1 124.9(3) . . ?
C23 N3 C26 107.0(3) . . ?
C26 N3 Ir1 128.0(3) . . ?
C28 N4 Ir1 127.5(3) . . ?
C31 N4 Ir1 123.5(3) . . ?
C31 N4 C28 106.6(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.6(4) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 126.4(4) . . ?
C7 C6 C5 115.8(3) . . ?
C11 C6 C5 123.1(4) . . ?
C11 C6 C7 121.1(4) . . ?
C6 C7 Ir1 113.5(3) . . ?
C8 C7 Ir1 129.6(3) . . ?
C8 C7 C6 116.8(4) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
N2 C12 H12 118.9 . . ?
N2 C12 C13 122.3(4) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
N2 C16 C15 120.2(4) . . ?
N2 C16 C17 113.6(4) . . ?
C15 C16 C17 126.2(4) . . ?
C18 C17 C16 114.8(4) . . ?
C22 C17 C16 123.3(4) . . ?
C22 C17 C18 121.9(4) . . ?
C17 C18 Ir1 114.7(3) . . ?
C19 C18 Ir1 129.2(3) . . ?
C19 C18 C17 116.1(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 120.2 . . ?
C21 C22 C17 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
N3 C23 H23 124.2 . . ?
N3 C23 C24 111.6(4) . . ?
C24 C23 H23 124.2 . . ?
C23 C24 H24 126.8 . . ?
C25 C24 C23 106.5(4) . . ?
C25 C24 H24 126.8 . . ?
C24 C25 H25 126.3 . . ?
C24 C25 C26 107.4(4) . . ?
C26 C25 H25 126.3 . . ?
N3 C26 C25 107.5(3) . . ?
N3 C26 C27 124.6(4) . . ?
C27 C26 C25 127.8(4) . . ?
C26 C27 C32 116.2(4) . . ?
C26 C27 C132 116.2(4) . . ?
C28 C27 C26 126.4(4) . . ?
C28 C27 C32 117.2(4) . . ?
C28 C27 C132 117.2(4) . . ?
N4 C28 C29 107.8(4) . . ?
C27 C28 N4 124.2(4) . . ?
C27 C28 C29 128.0(4) . . ?
C28 C29 H29 126.2 . . ?
C30 C29 C28 107.7(4) . . ?
C30 C29 H29 126.2 . . ?
C29 C30 H30 126.8 . . ?
C29 C30 C31 106.4(4) . . ?
C31 C30 H30 126.8 . . ?
N4 C31 C30 111.5(4) . . ?
N4 C31 H31 124.2 . . ?
C30 C31 H31 124.2 . . ?
C35 S1 C32 91.1(5) . . ?
C27 C32 S1 122.0(3) . . ?
C33 C32 C27 128.3(6) . . ?
C33 C32 S1 109.4(6) . . ?
C32 C33 H33 121.7 . . ?
C32 C33 C34 116.5(10) . . ?
C34 C33 H33 121.7 . . ?
C33 C34 H34 124.2 . . ?
C35 C34 C33 111.5(14) . . ?
C35 C34 H34 124.2 . . ?
S1 C35 H35 124.3 . . ?
C34 C35 S1 111.4(13) . . ?
C34 C35 H35 124.3 . . ?
C135 S101 C132 91.3(10) . . ?
C27 C132 S101 121.3(3) . . ?
C133 C132 C27 129.8(8) . . ?
C133 C132 S101 108.9(8) . . ?
C132 C133 H133 121.5 . . ?
C132 C133 C134 117.0(15) . . ?
C134 C133 H133 121.5 . . ?
C133 C134 H134 124.6 . . ?
C135 C134 C133 111(2) . . ?
C135 C134 H134 124.6 . . ?
S101 C135 H135 124.2 . . ?
C134 C135 S101 112(2) . . ?
C134 C135 H135 124.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C1 C2 179.5(3) . . . . ?
Ir1 N1 C5 C4 -179.1(3) . . . . ?
Ir1 N1 C5 C6 0.3(4) . . . . ?
Ir1 N2 C12 C13 177.8(3) . . . . ?
Ir1 N2 C16 C15 -178.9(3) . . . . ?
Ir1 N2 C16 C17 -0.5(4) . . . . ?
Ir1 N3 C23 C24 -176.2(3) . . . . ?
Ir1 N3 C26 C25 176.5(2) . . . . ?
Ir1 N3 C26 C27 0.5(5) . . . . ?
Ir1 N4 C28 C27 -18.5(5) . . . . ?
Ir1 N4 C28 C29 161.5(2) . . . . ?
Ir1 N4 C31 C30 -163.0(3) . . . . ?
Ir1 C7 C8 C9 -177.2(3) . . . . ?
Ir1 C18 C19 C20 177.0(3) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
N1 C5 C6 C7 1.1(5) . . . . ?
N1 C5 C6 C11 -178.9(4) . . . . ?
N2 C12 C13 C14 0.5(6) . . . . ?
N2 C16 C17 C18 -2.9(5) . . . . ?
N2 C16 C17 C22 178.4(4) . . . . ?
N3 C23 C24 C25 -0.7(5) . . . . ?
N3 C26 C27 C28 8.9(6) . . . . ?
N3 C26 C27 C32 -176.1(3) . . . . ?
N3 C26 C27 C132 -176.1(3) . . . . ?
N4 C28 C29 C30 1.5(4) . . . . ?
C1 N1 C5 C4 2.5(6) . . . . ?
C1 N1 C5 C6 -178.0(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 N1 -1.3(6) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C4 C5 C6 C11 0.5(7) . . . . ?
C5 N1 C1 C2 -2.4(6) . . . . ?
C5 C6 C7 Ir1 -2.0(5) . . . . ?
C5 C6 C7 C8 -178.7(4) . . . . ?
C5 C6 C11 C10 178.8(4) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C6 C11 C10 -1.2(6) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C6 0.8(7) . . . . ?
C11 C6 C7 Ir1 178.1(3) . . . . ?
C11 C6 C7 C8 1.3(6) . . . . ?
C12 N2 C16 C15 -1.4(6) . . . . ?
C12 N2 C16 C17 177.1(3) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 N2 1.3(6) . . . . ?
C14 C15 C16 C17 -176.9(4) . . . . ?
C15 C16 C17 C18 175.4(4) . . . . ?
C15 C16 C17 C22 -3.3(6) . . . . ?
C16 N2 C12 C13 0.5(6) . . . . ?
C16 C17 C18 Ir1 5.0(4) . . . . ?
C16 C17 C18 C19 -177.6(3) . . . . ?
C16 C17 C22 C21 177.3(4) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C17 C22 C21 -1.3(6) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C20 C21 C22 C17 0.2(6) . . . . ?
C22 C17 C18 Ir1 -176.3(3) . . . . ?
C22 C17 C18 C19 1.1(6) . . . . ?
C23 N3 C26 C25 0.1(4) . . . . ?
C23 N3 C26 C27 -175.9(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 N3 -0.5(4) . . . . ?
C24 C25 C26 C27 175.3(4) . . . . ?
C25 C26 C27 C28 -166.2(4) . . . . ?
C25 C26 C27 C32 8.7(6) . . . . ?
C25 C26 C27 C132 8.7(6) . . . . ?
C26 N3 C23 C24 0.4(5) . . . . ?
C26 C27 C28 N4 0.5(6) . . . . ?
C26 C27 C28 C29 -179.6(4) . . . . ?
C26 C27 C32 S1 50.6(5) . . . . ?
C26 C27 C32 C33 -123.1(8) . . . . ?
C26 C27 C132 S101 -129.4(4) . . . . ?
C26 C27 C132 C133 47.3(13) . . . . ?
C27 C28 C29 C30 -178.4(4) . . . . ?
C27 C32 C33 C34 175.5(13) . . . . ?
C27 C132 C133 C134 -176(2) . . . . ?
C28 N4 C31 C30 0.8(4) . . . . ?
C28 C27 C32 S1 -133.9(3) . . . . ?
C28 C27 C32 C33 52.3(9) . . . . ?
C28 C27 C132 S101 46.0(5) . . . . ?
C28 C27 C132 C133 -137.2(12) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 N4 0.2(4) . . . . ?
C31 N4 C28 C27 178.5(3) . . . . ?
C31 N4 C28 C29 -1.4(4) . . . . ?
S1 C32 C33 C34 1.1(17) . . . . ?
C32 C27 C28 N4 -174.4(3) . . . . ?
C32 C27 C28 C29 5.5(6) . . . . ?
C32 S1 C35 C34 -1.5(18) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 S1 2(3) . . . . ?
C35 S1 C32 C27 -174.6(8) . . . . ?
C35 S1 C32 C33 0.3(10) . . . . ?
S101 C132 C133 C134 1(3) . . . . ?
C132 C27 C28 N4 -174.4(3) . . . . ?
C132 C27 C28 C29 5.5(6) . . . . ?
C132 S101 C135 C134 6(3) . . . . ?
C132 C133 C134 C135 4(4) . . . . ?
C133 C134 C135 S101 -7(5) . . . . ?
C135 S101 C132 C27 173.2(16) . . . . ?
C135 S101 C132 C133 -4.2(18) . . . . ?

_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 2.884
_oxdiff_exptl_absorpt_empirical_full_min 0.637
