# Supplementary Information (SI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_sk_rl_sr
_database_code_depnum_ccdc_archive 'CCDC 2404149'
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_audit_creation_date             2024-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
skonar@lincoln.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        '[IrCp*Cl(dppz)]Cl'
_chemical_formula_moiety         'C24 H25 Cl Ir N4, Cl, H2 O'
_chemical_formula_sum            'C24 H27 Cl2 Ir N4 O'
_chemical_formula_weight         650.59
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   15.5791(7)
_cell_length_b                   37.5967(17)
_cell_length_c                   8.1606(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4779.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      3.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.063
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1325 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.6018.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_preparation       'crystal was grown from acetonitrile solution'
_exptl_crystal_recrystallization_method 
'crystal was grown from acetonitrile solution'
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25817
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.389
_diffrn_reflns_theta_min         3.685
_diffrn_ambient_temperature      173.00
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                4511
_reflns_number_total             4519
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.065(11)
_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     298
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+4.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0447
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.935(11)
 0.065(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H20A,H20B,H20C} of C20
 At 1.5 times of:
  All O(H,H) groups, {H21A,H21B,H21C} of C21, {H22A,H22B,H22C} of C22, {H23A,
  H23B,H23C} of C23, {H24A,H24B,H24C} of C24
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C)
;
_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
Ir01 Ir 0.44869(2) 0.37475(2) 0.49591(7) 0.01487(6) Uani 1 1 d . . . . .
Cl1 Cl 0.43151(7) 0.40893(3) 0.74213(12) 0.0255(2) Uani 1 1 d . . . . .
N1 N 0.48498(19) 0.33304(7) 0.6518(4) 0.0172(6) Uani 1 1 d . . . . .
N2 N 0.5808(2) 0.38226(7) 0.5234(4) 0.0162(6) Uani 1 1 d . . . . .
N3 N 0.62054(18) 0.40860(7) 0.4442(4) 0.0186(6) Uani 1 1 d . . . . .
N4 N 0.8348(2) 0.44003(9) 0.3827(5) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.4308(3) 0.30884(12) 0.7136(6) 0.0241(9) Uani 1 1 d . . . . .
H1 H 0.372420 0.309103 0.679783 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4576(3) 0.28338(10) 0.8258(5) 0.0263(8) Uani 1 1 d . . . . .
H2 H 0.417950 0.266608 0.868957 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5430(3) 0.28276(10) 0.8740(6) 0.0276(9) Uani 1 1 d . . . . .
H3 H 0.562324 0.265770 0.951852 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5996(2) 0.30716(9) 0.8075(5) 0.0228(7) Uani 1 1 d . . . . .
H4 H 0.658530 0.306949 0.837652 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5688(2) 0.33193(9) 0.6961(4) 0.0180(7) Uani 1 1 d . . . . .
C6 C 0.6226(2) 0.35889(8) 0.6172(4) 0.0174(7) Uani 1 1 d . . . . .
C7 C 0.7121(3) 0.35999(9) 0.6323(5) 0.0239(8) Uani 1 1 d . . . . .
H7 H 0.742304 0.343113 0.697076 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7542(3) 0.38643(10) 0.5499(5) 0.0250(7) Uani 1 1 d . . . . .
H8 H 0.815000 0.388241 0.554592 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7058(2) 0.41082(9) 0.4582(4) 0.0198(7) Uani 1 1 d . . . . .
C10 C 0.7493(3) 0.44049(8) 0.3717(4) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.7043(2) 0.46661(10) 0.2870(5) 0.0265(8) Uani 1 1 d . . . . .
H11 H 0.643472 0.466021 0.280519 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7507(4) 0.49350(9) 0.2122(5) 0.0302(9) Uani 1 1 d . . . . .
H12 H 0.721796 0.511555 0.152345 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8389(3) 0.49399(11) 0.2249(6) 0.0355(10) Uani 1 1 d . . . . .
H13 H 0.871767 0.512642 0.177582 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8782(3) 0.46643(11) 0.3090(7) 0.0380(10) Uani 1 1 d . . . . .
H14 H 0.939072 0.466179 0.314766 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3911(2) 0.34386(9) 0.3017(4) 0.0181(7) Uani 1 1 d . . . . .
C16 C 0.4442(2) 0.37097(11) 0.2312(6) 0.0210(10) Uani 1 1 d . . . . .
C17 C 0.4107(3) 0.40519(11) 0.2823(4) 0.0196(8) Uani 1 1 d . . . . .
C18 C 0.3359(2) 0.39875(10) 0.3810(5) 0.0189(7) Uani 1 1 d . . . . .
C19 C 0.3236(2) 0.36107(10) 0.3967(4) 0.0175(7) Uani 1 1 d . . . . .
C20 C 0.4022(3) 0.30473(11) 0.2783(5) 0.0263(9) Uani 1 1 d . . . . .
H20A H 0.370935 0.297168 0.180101 0.032 Uiso 1 1 calc R U . . .
H20B H 0.379616 0.292113 0.374111 0.032 Uiso 1 1 calc R U . . .
H20C H 0.463322 0.299247 0.265295 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5185(3) 0.36569(12) 0.1217(5) 0.0290(8) Uani 1 1 d . . . . .
H21A H 0.557263 0.386145 0.130409 0.043 Uiso 1 1 calc R U . . .
H21B H 0.498506 0.363415 0.008309 0.043 Uiso 1 1 calc R U . . .
H21C H 0.549199 0.344009 0.153564 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4441(3) 0.44061(13) 0.2272(7) 0.0310(11) Uani 1 1 d . . . . .
H22A H 0.425353 0.459055 0.304146 0.047 Uiso 1 1 calc R U . . .
H22B H 0.421790 0.445972 0.117659 0.047 Uiso 1 1 calc R U . . .
H22C H 0.506943 0.439961 0.223788 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2790(2) 0.42588(10) 0.4576(5) 0.0272(9) Uani 1 1 d . . . . .
H23A H 0.268396 0.419496 0.572275 0.041 Uiso 1 1 calc R U . . .
H23B H 0.224344 0.426770 0.398316 0.041 Uiso 1 1 calc R U . . .
H23C H 0.306809 0.449240 0.452684 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2489(2) 0.34395(9) 0.4781(5) 0.0253(7) Uani 1 1 d . . . . .
H24A H 0.257032 0.318104 0.479475 0.038 Uiso 1 1 calc R U . . .
H24B H 0.196377 0.349738 0.417762 0.038 Uiso 1 1 calc R U . . .
H24C H 0.244132 0.352730 0.590838 0.038 Uiso 1 1 calc R U . . .
Cl2 Cl 0.15730(6) 0.20208(2) 0.34072(13) 0.0294(2) Uani 1 1 d . . . . .
O1 O 0.2745(2) 0.25483(8) 0.5636(5) 0.0427(8) Uani 1 1 d G . . . .
H1A H 0.293347 0.238457 0.629926 0.064 Uiso 1 1 d G U . . .
H1B H 0.239178 0.243598 0.498896 0.064 Uiso 1 1 d G 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 Cl1 2.4000(11) . ?
Ir01 N1 2.097(3) . ?
Ir01 N2 2.089(3) . ?
Ir01 C15 2.159(3) . ?
Ir01 C16 2.166(5) . ?
Ir01 C17 2.168(4) . ?
Ir01 C18 2.187(3) . ?
Ir01 C19 2.171(3) . ?
N1 C1 1.340(5) . ?
N1 C5 1.356(4) . ?
N2 N3 1.335(4) . ?
N2 C6 1.335(4) . ?
N3 C9 1.336(5) . ?
N4 C10 1.335(5) . ?
N4 C14 1.343(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C5 C6 1.465(5) . ?
C6 C7 1.400(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(5) . ?
C9 C10 1.484(5) . ?
C10 C11 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.433(6) . ?
C15 C19 1.458(5) . ?
C15 C20 1.493(5) . ?
C16 C17 1.450(6) . ?
C16 C21 1.476(6) . ?
C17 C18 1.437(5) . ?
C17 C22 1.499(6) . ?
C18 C19 1.435(5) . ?
C18 C23 1.489(5) . ?
C19 C24 1.487(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1 H1A 0.8708 . ?
O1 H1B 0.8715 . ?

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 Cl1 85.57(8) . . ?
N1 Ir01 C15 98.91(12) . . ?
N1 Ir01 C16 124.38(13) . . ?
N1 Ir01 C17 163.00(14) . . ?
N1 Ir01 C18 141.76(13) . . ?
N1 Ir01 C19 106.91(13) . . ?
N2 Ir01 Cl1 87.00(8) . . ?
N2 Ir01 N1 76.72(11) . . ?
N2 Ir01 C15 124.09(12) . . ?
N2 Ir01 C16 98.50(13) . . ?
N2 Ir01 C17 106.50(13) . . ?
N2 Ir01 C18 141.43(13) . . ?
N2 Ir01 C19 162.90(13) . . ?
C15 Ir01 Cl1 148.86(10) . . ?
C15 Ir01 C16 38.70(15) . . ?
C15 Ir01 C17 65.19(16) . . ?
C15 Ir01 C18 64.77(13) . . ?
C15 Ir01 C19 39.34(13) . . ?
C16 Ir01 Cl1 150.05(11) . . ?
C16 Ir01 C17 39.08(15) . . ?
C16 Ir01 C18 64.76(14) . . ?
C16 Ir01 C19 65.41(14) . . ?
C17 Ir01 Cl1 111.11(11) . . ?
C17 Ir01 C18 38.54(15) . . ?
C17 Ir01 C19 65.18(14) . . ?
C18 Ir01 Cl1 92.77(10) . . ?
C19 Ir01 Cl1 109.81(10) . . ?
C19 Ir01 C18 38.46(13) . . ?
C1 N1 Ir01 124.5(3) . . ?
C1 N1 C5 119.1(3) . . ?
C5 N1 Ir01 116.4(2) . . ?
N3 N2 Ir01 120.3(2) . . ?
N3 N2 C6 122.6(3) . . ?
C6 N2 Ir01 117.0(2) . . ?
N2 N3 C9 117.8(3) . . ?
C10 N4 C14 117.5(4) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(4) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 114.4(3) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C5 115.3(3) . . ?
N2 C6 C7 121.2(3) . . ?
C7 C6 C5 123.5(3) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 H7 121.5 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
N3 C9 C8 122.6(3) . . ?
N3 C9 C10 117.4(3) . . ?
C8 C9 C10 120.0(3) . . ?
N4 C10 C9 114.4(3) . . ?
N4 C10 C11 123.0(3) . . ?
C11 C10 C9 122.6(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.9(4) . . ?
C14 C13 H13 121.1 . . ?
N4 C14 C13 123.5(4) . . ?
N4 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 Ir01 70.9(3) . . ?
C16 C15 C19 108.3(3) . . ?
C16 C15 C20 125.6(4) . . ?
C19 C15 Ir01 70.8(2) . . ?
C19 C15 C20 126.0(3) . . ?
C20 C15 Ir01 125.2(3) . . ?
C15 C16 Ir01 70.4(2) . . ?
C15 C16 C17 107.9(4) . . ?
C15 C16 C21 126.9(4) . . ?
C17 C16 Ir01 70.5(3) . . ?
C17 C16 C21 125.2(4) . . ?
C21 C16 Ir01 126.0(3) . . ?
C16 C17 Ir01 70.4(2) . . ?
C16 C17 C22 125.3(4) . . ?
C18 C17 Ir01 71.4(2) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 C22 126.8(4) . . ?
C22 C17 Ir01 128.0(3) . . ?
C17 C18 Ir01 70.0(2) . . ?
C17 C18 C23 127.1(3) . . ?
C19 C18 Ir01 70.20(18) . . ?
C19 C18 C17 108.9(3) . . ?
C19 C18 C23 124.0(3) . . ?
C23 C18 Ir01 125.5(3) . . ?
C15 C19 Ir01 69.9(2) . . ?
C15 C19 C24 127.6(3) . . ?
C18 C19 Ir01 71.34(18) . . ?
C18 C19 C15 107.1(3) . . ?
C18 C19 C24 124.8(3) . . ?
C24 C19 Ir01 129.7(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H1A O1 H1B 104.3 . . ?

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 -175.2(3) . . . . ?
Ir01 N1 C5 C4 175.5(3) . . . . ?
Ir01 N1 C5 C6 -4.4(4) . . . . ?
Ir01 N2 N3 C9 -175.9(2) . . . . ?
Ir01 N2 C6 C5 -3.2(4) . . . . ?
Ir01 N2 C6 C7 174.8(3) . . . . ?
Ir01 C15 C16 C17 -60.8(3) . . . . ?
Ir01 C15 C16 C21 120.8(5) . . . . ?
Ir01 C15 C19 C18 62.0(2) . . . . ?
Ir01 C15 C19 C24 -125.2(4) . . . . ?
Ir01 C16 C17 C18 -62.1(3) . . . . ?
Ir01 C16 C17 C22 123.2(4) . . . . ?
Ir01 C17 C18 C19 -59.6(2) . . . . ?
Ir01 C17 C18 C23 120.0(4) . . . . ?
Ir01 C18 C19 C15 -61.1(2) . . . . ?
Ir01 C18 C19 C24 125.9(4) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
N1 C5 C6 N2 4.9(4) . . . . ?
N1 C5 C6 C7 -173.0(3) . . . . ?
N2 N3 C9 C8 1.0(5) . . . . ?
N2 N3 C9 C10 -179.1(3) . . . . ?
N2 C6 C7 C8 1.3(5) . . . . ?
N3 N2 C6 C5 179.5(3) . . . . ?
N3 N2 C6 C7 -2.6(5) . . . . ?
N3 C9 C10 N4 -176.3(3) . . . . ?
N3 C9 C10 C11 3.9(5) . . . . ?
N4 C10 C11 C12 -0.7(6) . . . . ?
C1 N1 C5 C4 -2.0(5) . . . . ?
C1 N1 C5 C6 178.1(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 N2 -174.9(3) . . . . ?
C4 C5 C6 C7 7.2(5) . . . . ?
C5 N1 C1 C2 2.1(6) . . . . ?
C5 C6 C7 C8 179.1(3) . . . . ?
C6 N2 N3 C9 1.3(5) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C7 C8 C9 N3 -2.1(6) . . . . ?
C7 C8 C9 C10 178.0(3) . . . . ?
C8 C9 C10 N4 3.6(5) . . . . ?
C8 C9 C10 C11 -176.2(3) . . . . ?
C9 C10 C11 C12 179.1(3) . . . . ?
C10 N4 C14 C13 0.9(7) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C11 C12 C13 C14 2.1(6) . . . . ?
C12 C13 C14 N4 -2.2(8) . . . . ?
C14 N4 C10 C9 -179.1(4) . . . . ?
C14 N4 C10 C11 0.6(6) . . . . ?
C15 C16 C17 Ir01 60.8(3) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C15 C16 C17 C22 -176.0(4) . . . . ?
C16 C15 C19 Ir01 -61.3(3) . . . . ?
C16 C15 C19 C18 0.7(4) . . . . ?
C16 C15 C19 C24 173.5(4) . . . . ?
C16 C17 C18 Ir01 61.4(3) . . . . ?
C16 C17 C18 C19 1.8(4) . . . . ?
C16 C17 C18 C23 -178.6(4) . . . . ?
C17 C18 C19 Ir01 59.5(2) . . . . ?
C17 C18 C19 C15 -1.5(4) . . . . ?
C17 C18 C19 C24 -174.6(4) . . . . ?
C19 C15 C16 Ir01 61.2(2) . . . . ?
C19 C15 C16 C17 0.4(5) . . . . ?
C19 C15 C16 C21 -178.0(4) . . . . ?
C20 C15 C16 Ir01 -120.1(4) . . . . ?
C20 C15 C16 C17 179.1(4) . . . . ?
C20 C15 C16 C21 0.7(7) . . . . ?
C20 C15 C19 Ir01 120.0(4) . . . . ?
C20 C15 C19 C18 -178.0(3) . . . . ?
C20 C15 C19 C24 -5.1(6) . . . . ?
C21 C16 C17 Ir01 -120.9(4) . . . . ?
C21 C16 C17 C18 177.1(4) . . . . ?
C21 C16 C17 C22 2.4(7) . . . . ?
C22 C17 C18 Ir01 -124.0(4) . . . . ?
C22 C17 C18 C19 176.3(4) . . . . ?
C22 C17 C18 C23 -4.0(6) . . . . ?
C23 C18 C19 Ir01 -120.2(3) . . . . ?
C23 C18 C19 C15 178.8(3) . . . . ?
C23 C18 C19 C24 5.7(5) . . . . ?

_olex2_date_sample_data_collection 2024-10-23
_olex2_date_sample_submission    2024-10-23
_olex2_exptl_crystal_mounting_method 
'crystal was mounted on a dual-thickness MicroMount'
_olex2_submission_original_sample_id SK_23102024
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.935(11)
2 0.065(11)

