# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2327779'
loop_
_audit_author_name
_audit_author_address
'Marta Martinez Alonso'
;Universidad de Burgos
Spain
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H30 Ir N6, Cl'
_chemical_formula_sum            'C46 H30 Cl Ir N6'
_chemical_formula_weight         894.41
_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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.101(2)
_cell_length_b                   21.839(2)
_cell_length_c                   17.1508(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.143(4)
_cell_angle_gamma                90
_cell_volume                     8426.0(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    3.270
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1447 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.4812.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            132320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.664
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7071
_reflns_number_total             9754
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.170
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.078
_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)+(0.0496P)²+87.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1398
_refine_special_details          'OLEX solvent mask'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6A), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9),
 C10(H10), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35),
 C36(H36), C37(H37), C43(H43), C44(H44), C45(H45), C46(H46)
;
_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 0.72484(2) 0.24476(2) 0.71793(2) 0.03522(9) Uani 1 1 d . . . . .
N1 N 0.6831(2) 0.1644(2) 0.7548(3) 0.0349(11) Uani 1 1 d . . . . .
N2 N 0.7711(2) 0.1700(2) 0.6755(3) 0.0365(11) Uani 1 1 d . . . . .
N3 N 0.6561(2) 0.2526(2) 0.6187(3) 0.0351(11) Uani 1 1 d . . . . .
N4 N 0.5255(2) 0.3515(3) 0.5395(3) 0.0461(14) Uani 1 1 d . . . . .
H4 H 0.518370 0.378086 0.573046 0.055 Uiso 1 1 calc R U . . .
N5 N 0.7947(3) 0.2498(2) 0.8200(3) 0.0401(13) Uani 1 1 d . . . . .
N6 N 0.9238(2) 0.3463(3) 0.9030(3) 0.0474(14) Uani 1 1 d . . . . .
H6A H 0.931955 0.372962 0.870169 0.057 Uiso 1 1 calc R U . . .
C1 C 0.6390(3) 0.1622(3) 0.7910(4) 0.0468(16) Uani 1 1 d . . . . .
H1 H 0.623415 0.198936 0.804569 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6140(4) 0.1076(4) 0.8101(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.582084 0.108098 0.834787 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6376(4) 0.0533(4) 0.7919(5) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.621609 0.016391 0.803877 0.079 Uiso 1 1 calc R U . . .
C4 C 0.6858(4) 0.0535(3) 0.7552(5) 0.0578(19) Uani 1 1 d . . . . .
C5 C 0.7146(5) -0.0007(4) 0.7366(6) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.701523 -0.038818 0.749768 0.095 Uiso 1 1 calc R U . . .
C6 C 0.7599(5) 0.0026(4) 0.7004(6) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.778193 -0.033501 0.690038 0.099 Uiso 1 1 calc R U . . .
C7 C 0.7816(4) 0.0597(3) 0.6769(5) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.8287(4) 0.0657(4) 0.6374(6) 0.068(2) Uani 1 1 d . . . . .
H8 H 0.849097 0.031335 0.626072 0.081 Uiso 1 1 calc R U . . .
C9 C 0.8437(4) 0.1220(4) 0.6165(5) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.873677 0.126493 0.588755 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8145(3) 0.1737(3) 0.6362(4) 0.0461(15) Uani 1 1 d . . . . .
H10 H 0.825654 0.212038 0.621287 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7540(3) 0.1132(3) 0.6950(4) 0.0415(14) Uani 1 1 d . . . . .
C12 C 0.7062(3) 0.1107(3) 0.7361(4) 0.0404(14) Uani 1 1 d . . . . .
C13 C 0.6529(3) 0.2202(3) 0.5525(4) 0.0441(15) Uani 1 1 d . . . . .
H13 H 0.681659 0.190472 0.552116 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6089(3) 0.2285(3) 0.4841(4) 0.0434(15) Uani 1 1 d . . . . .
H14 H 0.607411 0.204380 0.439025 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5670(3) 0.2737(3) 0.4844(4) 0.0398(14) Uani 1 1 d . . . . .
C16 C 0.5173(3) 0.2955(3) 0.4257(4) 0.0442(15) Uani 1 1 d . . . . .
C17 C 0.4907(3) 0.2787(4) 0.3480(4) 0.0559(19) Uani 1 1 d . . . . .
H17 H 0.505567 0.246123 0.323648 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4421(4) 0.3106(4) 0.3075(5) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.424153 0.299588 0.255197 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4190(4) 0.3592(4) 0.3430(5) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.386229 0.380320 0.313850 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4438(4) 0.3769(4) 0.4208(5) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.428171 0.408998 0.445073 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4940(3) 0.3439(3) 0.4615(4) 0.0476(16) Uani 1 1 d . . . . .
C22 C 0.5707(3) 0.3085(3) 0.5541(4) 0.0392(14) Uani 1 1 d . . . . .
C23 C 0.6146(3) 0.2965(3) 0.6233(4) 0.0367(13) Uani 1 1 d . . . . .
C24 C 0.6233(3) 0.3251(3) 0.7024(4) 0.0374(13) Uani 1 1 d . . . . .
C25 C 0.6752(3) 0.3080(3) 0.7582(3) 0.0325(12) Uani 1 1 d . . . . .
C26 C 0.6852(3) 0.3334(3) 0.8346(4) 0.0459(16) Uani 1 1 d . . . . .
H26 H 0.719311 0.322468 0.872351 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6460(4) 0.3743(3) 0.8559(4) 0.0501(17) Uani 1 1 d . . . . .
H27 H 0.654259 0.391599 0.906779 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5945(4) 0.3893(4) 0.8010(5) 0.058(2) Uani 1 1 d . . . . .
H28 H 0.567345 0.415972 0.815429 0.070 Uiso 1 1 calc R U . . .
C29 C 0.5829(3) 0.3651(3) 0.7251(5) 0.0527(18) Uani 1 1 d . . . . .
H29 H 0.548000 0.375429 0.688568 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7944(3) 0.2166(3) 0.8844(4) 0.0448(15) Uani 1 1 d . . . . .
H30 H 0.765320 0.186844 0.882287 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8364(3) 0.2253(3) 0.9545(4) 0.0468(16) Uani 1 1 d . . . . .
H31 H 0.835903 0.202121 0.999801 0.056 Uiso 1 1 calc R U . . .
C32 C 0.8795(3) 0.2696(3) 0.9557(4) 0.0411(14) Uani 1 1 d . . . . .
C33 C 0.9294(3) 0.2913(3) 1.0166(4) 0.0440(15) Uani 1 1 d . . . . .
C34 C 0.9542(3) 0.2722(4) 1.0950(4) 0.0520(18) Uani 1 1 d . . . . .
H34 H 0.938305 0.239672 1.118239 0.062 Uiso 1 1 calc R U . . .
C35 C 1.0035(4) 0.3038(4) 1.1359(5) 0.062(2) Uani 1 1 d . . . . .
H35 H 1.020792 0.292756 1.188428 0.074 Uiso 1 1 calc R U . . .
C36 C 1.0280(4) 0.3517(4) 1.1009(5) 0.067(2) Uani 1 1 d . . . . .
H36 H 1.061338 0.371577 1.130798 0.080 Uiso 1 1 calc R U . . .
C37 C 1.0045(4) 0.3712(4) 1.0232(5) 0.061(2) Uani 1 1 d . . . . .
H37 H 1.020979 0.403471 1.000246 0.073 Uiso 1 1 calc R U . . .
C38 C 0.9542(3) 0.3388(3) 0.9811(4) 0.0482(16) Uani 1 1 d . . . . .
C39 C 0.8786(3) 0.3048(3) 0.8859(4) 0.0405(14) Uani 1 1 d . . . . .
C40 C 0.8344(3) 0.2935(3) 0.8163(4) 0.0374(13) Uani 1 1 d . . . . .
C41 C 0.8267(3) 0.3250(3) 0.7376(4) 0.0372(13) Uani 1 1 d . . . . .
C42 C 0.7732(3) 0.3115(3) 0.6820(3) 0.0318(12) Uani 1 1 d . . . . .
C43 C 0.7614(3) 0.3417(3) 0.6091(4) 0.0440(15) Uani 1 1 d . . . . .
H43 H 0.725438 0.335114 0.572752 0.053 Uiso 1 1 calc R U . . .
C44 C 0.8020(3) 0.3812(3) 0.5898(4) 0.0472(16) Uani 1 1 d . . . . .
H44 H 0.792883 0.401825 0.541111 0.057 Uiso 1 1 calc R U . . .
C45 C 0.8563(3) 0.3908(3) 0.6417(4) 0.0483(16) Uani 1 1 d . . . . .
H45 H 0.884167 0.416233 0.626735 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8693(3) 0.3627(3) 0.7156(4) 0.0437(15) Uani 1 1 d . . . . .
H46 H 0.906006 0.368822 0.750531 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4847(2) 0.48138(19) 0.5853(3) 0.1452(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.165(5) . ?
Ir1 N2 2.167(5) . ?
Ir1 N3 2.053(5) . ?
Ir1 N5 2.096(6) . ?
Ir1 C25 2.015(6) . ?
Ir1 C42 2.015(6) . ?
N1 C1 1.310(8) . ?
N1 C12 1.356(8) . ?
N2 C10 1.331(8) . ?
N2 C11 1.366(8) . ?
N3 C13 1.326(8) . ?
N3 C23 1.372(8) . ?
N4 H4 0.8600 . ?
N4 C21 1.381(8) . ?
N4 C22 1.383(8) . ?
N5 C30 1.323(8) . ?
N5 C40 1.335(8) . ?
N6 H6A 0.8600 . ?
N6 C38 1.374(9) . ?
N6 C39 1.363(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(11) . ?
C4 C5 1.430(11) . ?
C4 C12 1.399(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.336(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.435(11) . ?
C7 C8 1.412(11) . ?
C7 C11 1.399(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.349(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.441(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(10) . ?
C15 C16 1.426(9) . ?
C15 C22 1.403(9) . ?
C16 C17 1.385(9) . ?
C16 C21 1.390(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(10) . ?
C22 C23 1.399(8) . ?
C23 C24 1.465(9) . ?
C24 C25 1.404(8) . ?
C24 C29 1.395(9) . ?
C25 C26 1.393(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.376(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(10) . ?
C32 C33 1.448(9) . ?
C32 C39 1.419(9) . ?
C33 C34 1.400(10) . ?
C33 C38 1.390(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.412(10) . ?
C39 C40 1.405(8) . ?
C40 C41 1.490(9) . ?
C41 C42 1.410(8) . ?
C41 C46 1.399(9) . ?
C42 C43 1.386(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.369(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(10) . ?
C46 H46 0.9300 . ?

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 N2 76.9(2) . . ?
N3 Ir1 N1 89.88(19) . . ?
N3 Ir1 N2 97.6(2) . . ?
N3 Ir1 N5 172.20(17) . . ?
N5 Ir1 N1 96.20(18) . . ?
N5 Ir1 N2 88.60(19) . . ?
C25 Ir1 N1 97.4(2) . . ?
C25 Ir1 N2 174.0(2) . . ?
C25 Ir1 N3 80.4(2) . . ?
C25 Ir1 N5 93.9(2) . . ?
C42 Ir1 N1 171.8(2) . . ?
C42 Ir1 N2 95.3(2) . . ?
C42 Ir1 N3 93.7(2) . . ?
C42 Ir1 N5 80.9(2) . . ?
C42 Ir1 C25 90.4(2) . . ?
C1 N1 Ir1 127.9(4) . . ?
C1 N1 C12 118.1(5) . . ?
C12 N1 Ir1 114.0(4) . . ?
C10 N2 Ir1 127.6(4) . . ?
C10 N2 C11 118.1(5) . . ?
C11 N2 Ir1 114.2(4) . . ?
C13 N3 Ir1 123.3(4) . . ?
C13 N3 C23 121.2(5) . . ?
C23 N3 Ir1 115.4(4) . . ?
C21 N4 H4 126.1 . . ?
C21 N4 C22 107.7(6) . . ?
C22 N4 H4 126.1 . . ?
C30 N5 Ir1 121.3(5) . . ?
C30 N5 C40 124.4(6) . . ?
C40 N5 Ir1 113.9(4) . . ?
C38 N6 H6A 125.5 . . ?
C39 N6 H6A 125.5 . . ?
C39 N6 C38 109.1(6) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(7) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(7) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 123.8(7) . . ?
C3 C4 C12 116.9(7) . . ?
C12 C4 C5 119.3(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(8) . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 124.9(7) . . ?
C11 C7 C6 117.2(7) . . ?
C11 C7 C8 117.9(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(7) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(7) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 122.4(7) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 122.2(6) . . ?
N2 C11 C12 116.8(5) . . ?
C7 C11 C12 121.1(6) . . ?
N1 C12 C4 123.0(6) . . ?
N1 C12 C11 118.0(5) . . ?
C4 C12 C11 119.0(6) . . ?
N3 C13 H13 118.5 . . ?
N3 C13 C14 123.1(6) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(6) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C16 133.5(6) . . ?
C14 C15 C22 118.9(6) . . ?
C22 C15 C16 107.6(6) . . ?
C17 C16 C15 134.5(7) . . ?
C17 C16 C21 119.6(7) . . ?
C21 C16 C15 105.9(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(8) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(8) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 121.6 . . ?
C19 C20 C21 116.7(8) . . ?
C21 C20 H20 121.6 . . ?
N4 C21 C16 110.3(6) . . ?
N4 C21 C20 127.8(7) . . ?
C16 C21 C20 121.9(7) . . ?
N4 C22 C15 108.4(6) . . ?
N4 C22 C23 130.7(6) . . ?
C23 C22 C15 120.9(6) . . ?
N3 C23 C22 117.6(6) . . ?
N3 C23 C24 113.6(5) . . ?
C22 C23 C24 128.7(6) . . ?
C25 C24 C23 115.7(5) . . ?
C29 C24 C23 124.4(6) . . ?
C29 C24 C25 119.8(6) . . ?
C24 C25 Ir1 114.4(4) . . ?
C26 C25 Ir1 127.5(5) . . ?
C26 C25 C24 118.0(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(7) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(7) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(7) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.5(7) . . ?
C28 C29 H29 119.8 . . ?
N5 C30 H30 119.4 . . ?
N5 C30 C31 121.2(7) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.1(6) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C33 133.7(6) . . ?
C31 C32 C39 119.6(6) . . ?
C39 C32 C33 106.7(6) . . ?
C34 C33 C32 132.8(7) . . ?
C38 C33 C32 105.5(6) . . ?
C38 C33 C34 121.6(7) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 C33 116.7(8) . . ?
C35 C34 H34 121.6 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(7) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.5(8) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 122.1 . . ?
C36 C37 C38 115.8(8) . . ?
C38 C37 H37 122.1 . . ?
N6 C38 C33 110.3(6) . . ?
N6 C38 C37 128.1(7) . . ?
C33 C38 C37 121.6(7) . . ?
N6 C39 C32 108.4(6) . . ?
N6 C39 C40 132.3(6) . . ?
C40 C39 C32 119.3(6) . . ?
N5 C40 C39 117.4(6) . . ?
N5 C40 C41 115.6(5) . . ?
C39 C40 C41 127.0(6) . . ?
C42 C41 C40 114.8(5) . . ?
C46 C41 C40 124.8(6) . . ?
C46 C41 C42 120.3(6) . . ?
C41 C42 Ir1 114.0(4) . . ?
C43 C42 Ir1 127.7(5) . . ?
C43 C42 C41 118.1(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 120.3 . . ?
C45 C46 C41 119.3(6) . . ?
C45 C46 H46 120.3 . . ?

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
Ir1 N1 C1 C2 178.0(6) . . . . ?
Ir1 N1 C12 C4 179.5(6) . . . . ?
Ir1 N1 C12 C11 -0.3(7) . . . . ?
Ir1 N2 C10 C9 175.6(6) . . . . ?
Ir1 N2 C11 C7 -176.0(6) . . . . ?
Ir1 N2 C11 C12 3.4(7) . . . . ?
Ir1 N3 C13 C14 -175.4(5) . . . . ?
Ir1 N3 C23 C22 172.8(4) . . . . ?
Ir1 N3 C23 C24 -6.8(6) . . . . ?
Ir1 N5 C30 C31 -172.1(5) . . . . ?
Ir1 N5 C40 C39 172.6(4) . . . . ?
Ir1 N5 C40 C41 -7.6(7) . . . . ?
Ir1 C25 C26 C27 -176.7(5) . . . . ?
Ir1 C42 C43 C44 -172.4(5) . . . . ?
N1 C1 C2 C3 1.5(12) . . . . ?
N2 C11 C12 N1 -2.2(9) . . . . ?
N2 C11 C12 C4 178.0(7) . . . . ?
N3 C13 C14 C15 1.4(10) . . . . ?
N3 C23 C24 C25 6.1(8) . . . . ?
N3 C23 C24 C29 -171.4(6) . . . . ?
N4 C22 C23 N3 -176.5(6) . . . . ?
N4 C22 C23 C24 3.0(11) . . . . ?
N5 C30 C31 C32 -0.6(11) . . . . ?
N5 C40 C41 C42 9.9(8) . . . . ?
N5 C40 C41 C46 -166.4(6) . . . . ?
N6 C39 C40 N5 -177.7(7) . . . . ?
N6 C39 C40 C41 2.5(12) . . . . ?
C1 N1 C12 C4 -1.4(10) . . . . ?
C1 N1 C12 C11 178.8(6) . . . . ?
C1 C2 C3 C4 0.3(13) . . . . ?
C2 C3 C4 C5 177.7(9) . . . . ?
C2 C3 C4 C12 -2.4(13) . . . . ?
C3 C4 C5 C6 179.0(10) . . . . ?
C3 C4 C12 N1 3.0(12) . . . . ?
C3 C4 C12 C11 -177.2(7) . . . . ?
C4 C5 C6 C7 -1.3(17) . . . . ?
C5 C4 C12 N1 -177.1(8) . . . . ?
C5 C4 C12 C11 2.7(12) . . . . ?
C5 C6 C7 C8 -179.0(10) . . . . ?
C5 C6 C7 C11 1.5(15) . . . . ?
C6 C7 C8 C9 178.1(9) . . . . ?
C6 C7 C11 N2 179.9(8) . . . . ?
C6 C7 C11 C12 0.4(12) . . . . ?
C7 C8 C9 C10 2.3(14) . . . . ?
C7 C11 C12 N1 177.3(7) . . . . ?
C7 C11 C12 C4 -2.5(11) . . . . ?
C8 C7 C11 N2 0.3(12) . . . . ?
C8 C7 C11 C12 -179.1(7) . . . . ?
C8 C9 C10 N2 -0.2(13) . . . . ?
C10 N2 C11 C7 1.7(10) . . . . ?
C10 N2 C11 C12 -178.8(6) . . . . ?
C11 N2 C10 C9 -1.8(10) . . . . ?
C11 C7 C8 C9 -2.3(13) . . . . ?
C12 N1 C1 C2 -0.9(10) . . . . ?
C12 C4 C5 C6 -0.9(15) . . . . ?
C13 N3 C23 C22 -3.8(8) . . . . ?
C13 N3 C23 C24 176.6(6) . . . . ?
C13 C14 C15 C16 178.5(7) . . . . ?
C13 C14 C15 C22 -0.6(10) . . . . ?
C14 C15 C16 C17 3.1(14) . . . . ?
C14 C15 C16 C21 -177.5(7) . . . . ?
C14 C15 C22 N4 178.4(6) . . . . ?
C14 C15 C22 C23 -2.4(9) . . . . ?
C15 C16 C17 C18 -179.9(8) . . . . ?
C15 C16 C21 N4 -1.9(8) . . . . ?
C15 C16 C21 C20 -179.9(7) . . . . ?
C15 C22 C23 N3 4.5(9) . . . . ?
C15 C22 C23 C24 -175.9(6) . . . . ?
C16 C15 C22 N4 -0.8(7) . . . . ?
C16 C15 C22 C23 178.3(6) . . . . ?
C16 C17 C18 C19 -0.3(13) . . . . ?
C17 C16 C21 N4 177.6(6) . . . . ?
C17 C16 C21 C20 -0.4(11) . . . . ?
C17 C18 C19 C20 -0.6(14) . . . . ?
C18 C19 C20 C21 1.0(13) . . . . ?
C19 C20 C21 N4 -178.1(7) . . . . ?
C19 C20 C21 C16 -0.5(11) . . . . ?
C21 N4 C22 C15 -0.3(7) . . . . ?
C21 N4 C22 C23 -179.3(6) . . . . ?
C21 C16 C17 C18 0.8(11) . . . . ?
C22 N4 C21 C16 1.4(8) . . . . ?
C22 N4 C21 C20 179.2(7) . . . . ?
C22 C15 C16 C17 -177.7(8) . . . . ?
C22 C15 C16 C21 1.6(7) . . . . ?
C22 C23 C24 C25 -173.5(6) . . . . ?
C22 C23 C24 C29 9.0(10) . . . . ?
C23 N3 C13 C14 0.8(10) . . . . ?
C23 C24 C25 Ir1 -2.4(7) . . . . ?
C23 C24 C25 C26 -179.3(6) . . . . ?
C23 C24 C29 C28 179.3(7) . . . . ?
C24 C25 C26 C27 -0.2(10) . . . . ?
C25 C24 C29 C28 1.9(11) . . . . ?
C25 C26 C27 C28 1.9(11) . . . . ?
C26 C27 C28 C29 -1.8(12) . . . . ?
C27 C28 C29 C24 -0.2(12) . . . . ?
C29 C24 C25 Ir1 175.2(5) . . . . ?
C29 C24 C25 C26 -1.8(9) . . . . ?
C30 N5 C40 C39 -0.2(9) . . . . ?
C30 N5 C40 C41 179.6(6) . . . . ?
C30 C31 C32 C33 179.7(7) . . . . ?
C30 C31 C32 C39 0.9(10) . . . . ?
C31 C32 C33 C34 5.2(13) . . . . ?
C31 C32 C33 C38 -177.3(8) . . . . ?
C31 C32 C39 N6 177.8(6) . . . . ?
C31 C32 C39 C40 -0.9(10) . . . . ?
C32 C33 C34 C35 178.8(7) . . . . ?
C32 C33 C38 N6 -1.3(8) . . . . ?
C32 C33 C38 C37 -179.7(7) . . . . ?
C32 C39 C40 N5 0.5(9) . . . . ?
C32 C39 C40 C41 -179.2(6) . . . . ?
C33 C32 C39 N6 -1.4(7) . . . . ?
C33 C32 C39 C40 180.0(6) . . . . ?
C33 C34 C35 C36 -1.0(11) . . . . ?
C34 C33 C38 N6 176.5(6) . . . . ?
C34 C33 C38 C37 -1.9(11) . . . . ?
C34 C35 C36 C37 0.4(13) . . . . ?
C35 C36 C37 C38 -0.4(12) . . . . ?
C36 C37 C38 N6 -176.9(7) . . . . ?
C36 C37 C38 C33 1.2(11) . . . . ?
C38 N6 C39 C32 0.6(8) . . . . ?
C38 N6 C39 C40 179.0(7) . . . . ?
C38 C33 C34 C35 1.7(10) . . . . ?
C39 N6 C38 C33 0.5(8) . . . . ?
C39 N6 C38 C37 178.7(7) . . . . ?
C39 C32 C33 C34 -175.8(7) . . . . ?
C39 C32 C33 C38 1.6(7) . . . . ?
C39 C40 C41 C42 -170.4(6) . . . . ?
C39 C40 C41 C46 13.3(10) . . . . ?
C40 N5 C30 C31 0.3(10) . . . . ?
C40 C41 C42 Ir1 -7.1(7) . . . . ?
C40 C41 C42 C43 176.5(5) . . . . ?
C40 C41 C46 C45 -178.2(6) . . . . ?
C41 C42 C43 C44 3.5(9) . . . . ?
C42 C41 C46 C45 5.7(9) . . . . ?
C42 C43 C44 C45 1.6(11) . . . . ?
C43 C44 C45 C46 -3.0(11) . . . . ?
C44 C45 C46 C41 -0.6(10) . . . . ?
C46 C41 C42 Ir1 169.3(5) . . . . ?
C46 C41 C42 C43 -7.1(9) . . . . ?

_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 -0.048 0.000 -0.838 1084.1 258.9 '8 CH3CN,8 H2O'
2 0.450 0.500 -0.190 1084.1 258.9 '8 CH3CN,8 H2O'

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