# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_20200818al_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2374166'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University
China
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        'Monoclinic crystal system'
_chemical_formula_moiety         'C54 H34 Ir N5 O S, C H4 O, H2 O'
_chemical_formula_sum            'C55 H40 Ir N5 O3 S'
_chemical_formula_weight         1043.18
_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 0.0137 0.0067 '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 -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6352(17)
_cell_length_b                   17.5350(16)
_cell_length_c                   20.874(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.830(7)
_cell_angle_gamma                90
_cell_volume                     4526.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    183.00
_cell_measurement_theta_max      54.776
_cell_measurement_theta_min      3.082
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.334
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6192.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_recrystallization_method 
'The crystals are diffused from the liquid phase of methylene chloride and methanol'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39044
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.717
_diffrn_reflns_theta_min         3.109
_diffrn_ambient_temperature      183.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.0
_diffrn_source_power             0.13976
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7611
_reflns_number_total             8671
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.046
_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)+(0.0670P)²+7.3819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-C44
 1.4 with sigma of 0.01
3.a Free rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C16(H16), C2(H2), C27(H27), C5(H5A), C00V(H00V), C23(H23), C35(H35),
 C010(H010), C41(H41), C3(H3), C4(H4), C10(H10), C30(H30), C018(H018), C11(H11),
  C21(H21), C01C(H01C), C18(H18), C01E(H01E), C36(H36), C01G(H01G), C20(H20),
 C14(H14), C37(H37), C01K(H01K), C38(H38), C01M(H01M), C29(H29), C28(H28),
 C43(H43), C40(H40), C19(H19), C13(H13)
3.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.26498(2) 0.41247(2) 0.30805(2) 0.04142(9) Uani 1 1 d . . . . .
S002 S 0.46204(11) 0.38669(8) 0.51157(6) 0.0579(3) Uani 1 1 d . . . . .
O1 O 0.1562(3) 0.47007(18) 0.23116(15) 0.0513(7) Uani 1 1 d . . . . .
N1 N 0.2979(3) 0.3451(2) 0.23498(17) 0.0428(8) Uani 1 1 d . . . . .
N3 N 0.2310(3) 0.4850(2) 0.37736(19) 0.0498(9) Uani 1 1 d . . . . .
N4 N 0.1224(3) 0.3489(2) 0.31606(17) 0.0456(8) Uani 1 1 d . . . . .
N2 N 0.2896(3) 0.2855(2) 0.11058(18) 0.0508(9) Uani 1 1 d . . . . .
C1 C 0.3812(4) 0.4725(3) 0.2817(2) 0.0461(10) Uani 1 1 d . . . . .
C25 C 0.3710(4) 0.3783(3) 0.3865(2) 0.0446(9) Uani 1 1 d . . . . .
C7 C 0.3411(3) 0.3836(3) 0.1916(2) 0.0430(9) Uani 1 1 d . . . . .
N5 N -0.0300(3) 0.2881(2) 0.28067(19) 0.0527(9) Uani 1 1 d . . . . .
H5 H -0.090122 0.273261 0.254448 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2633(3) 0.2702(2) 0.2212(2) 0.0431(9) Uani 1 1 d . . . . .
C6 C 0.3994(4) 0.4521(3) 0.2199(2) 0.0449(10) Uani 1 1 d . . . . .
C33 C 0.2898(4) 0.4782(3) 0.4390(2) 0.0484(10) Uani 1 1 d . . . . .
C16 C 0.2385(4) 0.2237(3) 0.2691(2) 0.0454(10) Uani 1 1 d . . . . .
H16 H 0.244791 0.242585 0.312326 0.054 Uiso 1 1 calc R U . . .
C00H C 0.0816(4) 0.4354(3) 0.1872(2) 0.0459(10) Uani 1 1 d . . . . .
C00I C 0.0428(3) 0.3366(2) 0.2651(2) 0.0421(9) Uani 1 1 d . . . . .
C32 C 0.3691(4) 0.4189(3) 0.4430(2) 0.0472(10) Uani 1 1 d . . . . .
C00K C 0.0294(4) 0.3688(3) 0.1997(2) 0.0454(10) Uani 1 1 d . . . . .
C26 C 0.4566(4) 0.3220(3) 0.3984(2) 0.0478(10) Uani 1 1 d . . . . .
C8 C 0.3278(4) 0.3538(3) 0.1262(2) 0.0455(10) Uani 1 1 d . . . . .
C17 C 0.2041(4) 0.1485(3) 0.2543(2) 0.0472(10) Uani 1 1 d . . . . .
C00O C 0.1011(4) 0.3039(3) 0.3669(2) 0.0487(10) Uani 1 1 d . . . . .
C2 C 0.4415(4) 0.5334(3) 0.3140(2) 0.0529(11) Uani 1 1 d . . . . .
H2 H 0.429252 0.549574 0.355293 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5119(4) 0.3207(3) 0.4649(2) 0.0535(11) Uani 1 1 d . . . . .
C27 C 0.4922(4) 0.2738(3) 0.3543(3) 0.0562(12) Uani 1 1 d . . . . .
H27 H 0.456768 0.273480 0.309523 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2610(4) 0.2411(3) 0.1578(2) 0.0462(10) Uani 1 1 d . . . . .
C5 C 0.4762(4) 0.4904(3) 0.1931(2) 0.0543(11) Uani 1 1 d . . . . .
H5A H 0.488905 0.475979 0.151484 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1942(4) 0.1208(3) 0.1892(3) 0.0512(11) Uani 1 1 d . . . . .
C00V C 0.0506(4) 0.4682(3) 0.1242(2) 0.0575(12) Uani 1 1 d . . . . .
H00V H 0.084168 0.514245 0.114877 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3469(4) 0.3998(3) 0.0695(2) 0.0503(11) Uani 1 1 d . . . . .
C23 C 0.2241(4) 0.1676(3) 0.1425(2) 0.0533(11) Uani 1 1 d . . . . .
H23 H 0.219144 0.148945 0.099249 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2683(4) 0.5258(3) 0.4899(2) 0.0547(12) Uani 1 1 d . . . . .
C35 C 0.3295(5) 0.5249(3) 0.5545(2) 0.0620(13) Uani 1 1 d . . . . .
H35 H 0.389163 0.490998 0.565794 0.074 Uiso 1 1 calc R U . . .
C010 C 0.1588(5) 0.2908(3) 0.4300(2) 0.0622(13) Uani 1 1 d . . . . .
H010 H 0.224595 0.316806 0.446832 0.075 Uiso 1 1 calc R U . . .
C41 C 0.1485(4) 0.5362(3) 0.3637(3) 0.0631(14) Uani 1 1 d . . . . .
H41 H 0.108786 0.540676 0.319999 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5171(5) 0.5697(3) 0.2875(3) 0.0645(14) Uani 1 1 d . . . . .
H3 H 0.558887 0.609506 0.311138 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5336(4) 0.5493(3) 0.2271(3) 0.0653(14) Uani 1 1 d . . . . .
H4 H 0.585234 0.576146 0.208470 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3098(4) 0.4739(3) 0.0591(3) 0.0590(12) Uani 1 1 d . . . . .
H10 H 0.279509 0.499126 0.091447 0.071 Uiso 1 1 calc R U . . .
C015 C 0.0051(4) 0.2656(3) 0.3441(2) 0.0503(10) Uani 1 1 d . . . . .
C30 C 0.5982(5) 0.2715(3) 0.4856(3) 0.0687(15) Uani 1 1 d . . . . .
H30 H 0.633644 0.269913 0.530407 0.082 Uiso 1 1 calc R U . . .
C018 C -0.0470(4) 0.3352(3) 0.1491(2) 0.0599(13) Uani 1 1 d . . . . .
H018 H -0.080671 0.288740 0.157046 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3165(5) 0.5113(4) 0.0019(3) 0.0740(16) Uani 1 1 d . . . . .
H11 H 0.288936 0.561588 -0.005645 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1572(5) 0.0444(3) 0.1758(3) 0.0655(14) Uani 1 1 d . . . . .
H21 H 0.147333 0.025329 0.132376 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1810(5) 0.5774(3) 0.4752(3) 0.0636(14) Uani 1 1 d . . . . .
C01C C -0.0377(5) 0.2130(3) 0.3818(3) 0.0629(13) Uani 1 1 d . . . . .
H01C H -0.103753 0.187035 0.365624 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1797(4) 0.0994(3) 0.3032(3) 0.0594(13) Uani 1 1 d . . . . .
H18 H 0.184881 0.117558 0.346590 0.071 Uiso 1 1 calc R U . . .
C01E C -0.0252(5) 0.4360(4) 0.0768(2) 0.0662(14) Uani 1 1 d . . . . .
H01E H -0.045354 0.460020 0.035297 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3038(6) 0.5724(4) 0.6013(3) 0.0730(17) Uani 1 1 d . . . . .
H36 H 0.346719 0.571497 0.644387 0.088 Uiso 1 1 calc R U . . .
C01G C 0.0215(5) 0.2011(4) 0.4433(3) 0.0721(16) Uani 1 1 d . . . . .
H01G H -0.004193 0.165435 0.470840 0.087 Uiso 1 1 calc R U . . .
C20 C 0.1362(5) -0.0007(3) 0.2233(3) 0.0741(16) Uani 1 1 d . . . . .
H20 H 0.112457 -0.051558 0.213186 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3907(5) 0.3649(4) 0.0223(3) 0.0660(14) Uani 1 1 d . . . . .
H14 H 0.415300 0.313675 0.028236 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2185(6) 0.6204(4) 0.5874(3) 0.0787(18) Uani 1 1 d . . . . .
H37 H 0.201771 0.652380 0.620634 0.094 Uiso 1 1 calc R U . . .
C01K C -0.0737(5) 0.3681(4) 0.0886(3) 0.0696(15) Uani 1 1 d . . . . .
H01K H -0.125224 0.344565 0.054891 0.084 Uiso 1 1 calc R U . . .
C38 C 0.1560(6) 0.6231(4) 0.5253(3) 0.0782(17) Uani 1 1 d . . . . .
H38 H 0.095301 0.656294 0.516166 0.094 Uiso 1 1 calc R U . . .
C01M C 0.1169(5) 0.2387(4) 0.4670(3) 0.0736(16) Uani 1 1 d . . . . .
H01M H 0.154814 0.228409 0.510361 0.088 Uiso 1 1 calc R U . . .
C29 C 0.6313(5) 0.2258(4) 0.4414(3) 0.0754(17) Uani 1 1 d . . . . .
H29 H 0.691200 0.192687 0.455184 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5788(5) 0.2266(3) 0.3758(3) 0.0682(14) Uani 1 1 d . . . . .
H28 H 0.603310 0.193958 0.345520 0.082 Uiso 1 1 calc R U . . .
C43 C 0.3625(6) 0.4761(4) -0.0437(3) 0.0785(18) Uani 1 1 d . . . . .
H43 H 0.369053 0.502343 -0.082492 0.094 Uiso 1 1 calc R U . . .
C40 C 0.1217(5) 0.5805(3) 0.4102(3) 0.0748(18) Uani 1 1 d . . . . .
H40 H 0.062136 0.614451 0.399236 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1485(5) 0.0257(3) 0.2877(3) 0.0708(16) Uani 1 1 d . . . . .
H19 H 0.135165 -0.007695 0.320979 0.085 Uiso 1 1 calc R U . . .
C13 C 0.3991(6) 0.4034(4) -0.0335(3) 0.0817(19) Uani 1 1 d . . . . .
H13 H 0.430880 0.378989 -0.065572 0.098 Uiso 1 1 calc R U . . .
O2 O -0.2295(4) 0.2310(3) 0.2190(4) 0.125(2) Uani 1 1 d D . . . .
H2A H -0.242256 0.194299 0.242154 0.188 Uiso 1 1 calc R U . . .
C44 C -0.3296(9) 0.2666(10) 0.1884(7) 0.249(10) Uani 1 1 d D . . . .
H44A H -0.349790 0.250079 0.142702 0.373 Uiso 1 1 calc R U . . .
H44B H -0.320822 0.322179 0.190055 0.373 Uiso 1 1 calc R U . . .
H44C H -0.386456 0.251948 0.211660 0.373 Uiso 1 1 calc R U . . .
O3 O -0.2418(4) 0.1054(3) 0.2964(3) 0.0828(13) Uani 1 1 d G . . . .
H3A H -0.212289 0.063100 0.287081 0.124 Uiso 1 1 d G U . . .
H3B H -0.310992 0.096987 0.285487 0.124 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 O1 2.140(3) . ?
Ir01 N1 2.038(4) . ?
Ir01 N3 2.037(4) . ?
Ir01 N4 2.154(4) . ?
Ir01 C1 1.974(5) . ?
Ir01 C25 1.983(5) . ?
S002 C32 1.749(5) . ?
S002 C31 1.713(5) . ?
O1 C00H 1.321(6) . ?
N1 C7 1.333(6) . ?
N1 C15 1.396(5) . ?
N3 C33 1.353(6) . ?
N3 C41 1.361(6) . ?
N4 C00I 1.323(5) . ?
N4 C00O 1.393(6) . ?
N2 C8 1.308(6) . ?
N2 C24 1.362(6) . ?
C1 C6 1.404(6) . ?
C1 C2 1.401(6) . ?
C25 C32 1.381(7) . ?
C25 C26 1.447(6) . ?
C7 C6 1.467(6) . ?
C7 C8 1.440(6) . ?
N5 H5 0.8800 . ?
N5 C00I 1.341(6) . ?
N5 C015 1.366(6) . ?
C15 C16 1.375(6) . ?
C15 C24 1.413(6) . ?
C6 C5 1.388(7) . ?
C33 C32 1.436(7) . ?
C33 C34 1.419(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(6) . ?
C00H C00K 1.393(7) . ?
C00H C00V 1.417(7) . ?
C00I C00K 1.453(6) . ?
C00K C018 1.406(7) . ?
C26 C31 1.422(6) . ?
C26 C27 1.391(7) . ?
C8 C9 1.490(6) . ?
C17 C22 1.424(7) . ?
C17 C18 1.415(7) . ?
C00O C010 1.387(7) . ?
C00O C015 1.383(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(8) . ?
C31 C30 1.389(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(7) . ?
C24 C23 1.387(6) . ?
C5 H5A 0.9500 . ?
C5 C4 1.373(7) . ?
C22 C23 1.385(7) . ?
C22 C21 1.427(7) . ?
C00V H00V 0.9500 . ?
C00V C01E 1.352(8) . ?
C9 C10 1.384(7) . ?
C9 C14 1.370(7) . ?
C23 H23 0.9500 . ?
C34 C35 1.412(7) . ?
C34 C39 1.410(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(8) . ?
C010 H010 0.9500 . ?
C010 C01M 1.371(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.339(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(8) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C015 C01C 1.390(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.352(9) . ?
C018 H018 0.9500 . ?
C018 C01K 1.365(7) . ?
C11 H11 0.9500 . ?
C11 C43 1.361(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.337(8) . ?
C39 C38 1.405(8) . ?
C39 C40 1.410(9) . ?
C01C H01C 0.9500 . ?
C01C C01G 1.364(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(8) . ?
C01E H01E 0.9500 . ?
C01E C01K 1.383(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.351(10) . ?
C01G H01G 0.9500 . ?
C01G C01M 1.374(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.401(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(9) . ?
C01K H01K 0.9500 . ?
C38 H38 0.9500 . ?
C01M H01M 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.394(8) . ?
C28 H28 0.9500 . ?
C43 H43 0.9500 . ?
C43 C13 1.357(10) . ?
C40 H40 0.9500 . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
O2 H2A 0.8400 . ?
O2 C44 1.438(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O3 H3A 0.8700 . ?
O3 H3B 0.8702 . ?

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
O1 Ir01 N4 83.31(13) . . ?
N1 Ir01 O1 84.85(13) . . ?
N1 Ir01 N4 93.48(14) . . ?
N3 Ir01 O1 92.37(14) . . ?
N3 Ir01 N1 176.64(15) . . ?
N3 Ir01 N4 88.06(15) . . ?
C1 Ir01 O1 86.51(15) . . ?
C1 Ir01 N1 79.83(17) . . ?
C1 Ir01 N3 98.14(17) . . ?
C1 Ir01 N4 168.30(16) . . ?
C1 Ir01 C25 88.63(18) . . ?
C25 Ir01 O1 169.31(15) . . ?
C25 Ir01 N1 103.66(16) . . ?
C25 Ir01 N3 78.89(17) . . ?
C25 Ir01 N4 102.34(16) . . ?
C31 S002 C32 90.9(2) . . ?
C00H O1 Ir01 124.1(3) . . ?
C7 N1 Ir01 113.0(3) . . ?
C7 N1 C15 119.4(4) . . ?
C15 N1 Ir01 126.6(3) . . ?
C33 N3 Ir01 117.8(3) . . ?
C33 N3 C41 120.3(4) . . ?
C41 N3 Ir01 121.8(3) . . ?
C00I N4 Ir01 122.1(3) . . ?
C00I N4 C00O 106.7(4) . . ?
C00O N4 Ir01 130.4(3) . . ?
C8 N2 C24 118.9(4) . . ?
C6 C1 Ir01 113.0(3) . . ?
C2 C1 Ir01 129.4(4) . . ?
C2 C1 C6 117.5(4) . . ?
C32 C25 Ir01 115.0(3) . . ?
C32 C25 C26 110.4(4) . . ?
C26 C25 Ir01 134.5(3) . . ?
N1 C7 C6 112.5(4) . . ?
N1 C7 C8 118.5(4) . . ?
C8 C7 C6 129.0(4) . . ?
C00I N5 H5 125.8 . . ?
C00I N5 C015 108.5(4) . . ?
C015 N5 H5 125.8 . . ?
N1 C15 C24 118.6(4) . . ?
C16 C15 N1 121.1(4) . . ?
C16 C15 C24 120.2(4) . . ?
C1 C6 C7 114.6(4) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 124.7(4) . . ?
N3 C33 C32 111.0(4) . . ?
N3 C33 C34 120.5(4) . . ?
C34 C33 C32 128.5(4) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
O1 C00H C00K 123.7(4) . . ?
O1 C00H C00V 118.7(4) . . ?
C00K C00H C00V 117.6(4) . . ?
N4 C00I N5 110.7(4) . . ?
N4 C00I C00K 128.0(4) . . ?
N5 C00I C00K 121.3(4) . . ?
C25 C32 S002 114.0(4) . . ?
C25 C32 C33 117.3(4) . . ?
C33 C32 S002 128.6(4) . . ?
C00H C00K C00I 122.2(4) . . ?
C00H C00K C018 119.2(4) . . ?
C018 C00K C00I 118.3(4) . . ?
C31 C26 C25 112.3(4) . . ?
C27 C26 C25 129.3(4) . . ?
C27 C26 C31 118.4(4) . . ?
N2 C8 C7 122.2(4) . . ?
N2 C8 C9 114.2(4) . . ?
C7 C8 C9 123.4(4) . . ?
C16 C17 C22 119.5(4) . . ?
C16 C17 C18 121.2(5) . . ?
C18 C17 C22 119.3(5) . . ?
C010 C00O N4 132.2(5) . . ?
C015 C00O N4 107.8(4) . . ?
C015 C00O C010 119.9(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C26 C31 S002 112.3(4) . . ?
C30 C31 S002 126.9(4) . . ?
C30 C31 C26 120.8(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
N2 C24 C15 120.9(4) . . ?
N2 C24 C23 119.5(4) . . ?
C23 C24 C15 119.5(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5A 120.2 . . ?
C17 C22 C21 118.0(5) . . ?
C23 C22 C17 119.1(4) . . ?
C23 C22 C21 122.9(5) . . ?
C00H C00V H00V 119.0 . . ?
C01E C00V C00H 122.0(5) . . ?
C01E C00V H00V 119.0 . . ?
C10 C9 C8 121.8(4) . . ?
C14 C9 C8 119.0(5) . . ?
C14 C9 C10 118.7(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C35 C34 C33 123.8(5) . . ?
C39 C34 C33 118.4(5) . . ?
C39 C34 C35 117.8(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C00O C010 H010 121.4 . . ?
C01M C010 C00O 117.2(5) . . ?
C01M C010 H010 121.4 . . ?
N3 C41 H41 119.1 . . ?
C40 C41 N3 121.8(5) . . ?
C40 C41 H41 119.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
N5 C015 C00O 106.3(4) . . ?
N5 C015 C01C 130.8(5) . . ?
C00O C015 C01C 122.9(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.3(5) . . ?
C29 C30 H30 120.4 . . ?
C00K C018 H018 119.3 . . ?
C01K C018 C00K 121.3(5) . . ?
C01K C018 H018 119.3 . . ?
C10 C11 H11 120.0 . . ?
C43 C11 C10 120.1(6) . . ?
C43 C11 H11 120.0 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C34 C39 C40 118.1(5) . . ?
C38 C39 C34 119.4(6) . . ?
C38 C39 C40 122.5(6) . . ?
C015 C01C H01C 122.2 . . ?
C01G C01C C015 115.6(5) . . ?
C01G C01C H01C 122.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.1 . . ?
C00V C01E H01E 119.9 . . ?
C00V C01E C01K 120.2(5) . . ?
C01K C01E H01E 119.9 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.3(6) . . ?
C37 C36 H36 119.3 . . ?
C01C C01G H01G 118.8 . . ?
C01C C01G C01M 122.5(5) . . ?
C01M C01G H01G 118.8 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(6) . . ?
C13 C14 H14 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(5) . . ?
C38 C37 H37 119.8 . . ?
C018 C01K C01E 119.6(5) . . ?
C018 C01K H01K 120.2 . . ?
C01E C01K H01K 120.2 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C010 C01M C01G 121.9(5) . . ?
C010 C01M H01M 119.0 . . ?
C01G C01M H01M 119.0 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.9(5) . . ?
C28 C29 H29 119.6 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C11 C43 H43 120.1 . . ?
C13 C43 C11 119.8(6) . . ?
C13 C43 H43 120.1 . . ?
C41 C40 C39 120.7(6) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C14 C13 H13 119.6 . . ?
C43 C13 C14 120.9(6) . . ?
C43 C13 H13 119.6 . . ?
C44 O2 H2A 109.5 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H3A O3 H3B 104.5 . . ?

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 O1 C00H C00K 31.0(6) . . . . ?
Ir01 O1 C00H C00V -150.5(4) . . . . ?
Ir01 N1 C7 C6 26.4(4) . . . . ?
Ir01 N1 C7 C8 -154.8(3) . . . . ?
Ir01 N1 C15 C16 -25.5(6) . . . . ?
Ir01 N1 C15 C24 158.7(3) . . . . ?
Ir01 N3 C33 C32 0.8(5) . . . . ?
Ir01 N3 C33 C34 -178.5(3) . . . . ?
Ir01 N3 C41 C40 175.7(5) . . . . ?
Ir01 N4 C00I N5 172.3(3) . . . . ?
Ir01 N4 C00I C00K -7.9(6) . . . . ?
Ir01 N4 C00O C010 6.8(8) . . . . ?
Ir01 N4 C00O C015 -170.4(3) . . . . ?
Ir01 C1 C6 C7 -8.7(5) . . . . ?
Ir01 C1 C6 C5 178.0(4) . . . . ?
Ir01 C1 C2 C3 -178.2(4) . . . . ?
Ir01 C25 C32 S002 179.1(2) . . . . ?
Ir01 C25 C32 C33 2.1(6) . . . . ?
Ir01 C25 C26 C31 178.8(4) . . . . ?
Ir01 C25 C26 C27 1.6(8) . . . . ?
S002 C31 C30 C29 -176.1(5) . . . . ?
O1 C00H C00K C00I 7.9(7) . . . . ?
O1 C00H C00K C018 -178.4(4) . . . . ?
O1 C00H C00V C01E -179.9(5) . . . . ?
N1 C7 C6 C1 -12.0(6) . . . . ?
N1 C7 C6 C5 161.0(4) . . . . ?
N1 C7 C8 N2 -10.5(7) . . . . ?
N1 C7 C8 C9 164.0(4) . . . . ?
N1 C15 C16 C17 -179.9(4) . . . . ?
N1 C15 C24 N2 -1.4(6) . . . . ?
N1 C15 C24 C23 -178.2(4) . . . . ?
N3 C33 C32 S002 -178.4(4) . . . . ?
N3 C33 C32 C25 -1.9(6) . . . . ?
N3 C33 C34 C35 -176.6(5) . . . . ?
N3 C33 C34 C39 3.2(7) . . . . ?
N3 C41 C40 C39 2.1(10) . . . . ?
N4 C00I C00K C00H -20.6(7) . . . . ?
N4 C00I C00K C018 165.7(5) . . . . ?
N4 C00O C010 C01M -176.3(6) . . . . ?
N4 C00O C015 N5 -0.3(5) . . . . ?
N4 C00O C015 C01C 177.2(5) . . . . ?
N2 C8 C9 C10 131.1(5) . . . . ?
N2 C8 C9 C14 -40.8(7) . . . . ?
N2 C24 C23 C22 -180.0(5) . . . . ?
C1 C6 C5 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 2.4(9) . . . . ?
C25 C26 C31 S002 -0.6(5) . . . . ?
C25 C26 C31 C30 -178.7(5) . . . . ?
C25 C26 C27 C28 177.1(5) . . . . ?
C7 N1 C15 C16 166.9(4) . . . . ?
C7 N1 C15 C24 -8.9(6) . . . . ?
C7 C6 C5 C4 -173.4(5) . . . . ?
C7 C8 C9 C10 -43.9(7) . . . . ?
C7 C8 C9 C14 144.3(5) . . . . ?
N5 C00I C00K C00H 159.2(4) . . . . ?
N5 C00I C00K C018 -14.5(7) . . . . ?
N5 C015 C01C C01G 176.7(6) . . . . ?
C15 N1 C7 C6 -164.4(4) . . . . ?
C15 N1 C7 C8 14.4(6) . . . . ?
C15 C16 C17 C22 -0.5(7) . . . . ?
C15 C16 C17 C18 179.1(4) . . . . ?
C15 C24 C23 C22 -3.1(7) . . . . ?
C6 C1 C2 C3 -2.0(7) . . . . ?
C6 C7 C8 N2 168.1(5) . . . . ?
C6 C7 C8 C9 -17.4(7) . . . . ?
C6 C5 C4 C3 1.1(9) . . . . ?
C33 N3 C41 C40 -0.9(9) . . . . ?
C33 C34 C35 C36 -179.7(5) . . . . ?
C33 C34 C39 C38 177.8(5) . . . . ?
C33 C34 C39 C40 -2.0(8) . . . . ?
C16 C15 C24 N2 -177.3(4) . . . . ?
C16 C15 C24 C23 5.9(7) . . . . ?
C16 C17 C22 C23 3.2(7) . . . . ?
C16 C17 C22 C21 -178.9(5) . . . . ?
C16 C17 C18 C19 -178.6(5) . . . . ?
C00H C00K C018 C01K -2.4(8) . . . . ?
C00H C00V C01E C01K -1.3(9) . . . . ?
C00I N4 C00O C010 176.2(6) . . . . ?
C00I N4 C00O C015 -0.9(5) . . . . ?
C00I N5 C015 C00O 1.3(5) . . . . ?
C00I N5 C015 C01C -175.8(5) . . . . ?
C00I C00K C018 C01K 171.5(5) . . . . ?
C32 S002 C31 C26 -1.4(4) . . . . ?
C32 S002 C31 C30 176.5(5) . . . . ?
C32 C25 C26 C31 3.0(6) . . . . ?
C32 C25 C26 C27 -174.3(5) . . . . ?
C32 C33 C34 C35 4.2(8) . . . . ?
C32 C33 C34 C39 -176.0(5) . . . . ?
C00K C00H C00V C01E -1.3(8) . . . . ?
C00K C018 C01K C01E -0.3(9) . . . . ?
C26 C25 C32 S002 -4.1(5) . . . . ?
C26 C25 C32 C33 178.8(4) . . . . ?
C26 C31 C30 C29 1.6(9) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C8 N2 C24 C15 5.5(7) . . . . ?
C8 N2 C24 C23 -177.7(4) . . . . ?
C8 C7 C6 C1 169.3(4) . . . . ?
C8 C7 C6 C5 -17.7(8) . . . . ?
C8 C9 C10 C11 -171.6(5) . . . . ?
C8 C9 C14 C13 173.4(6) . . . . ?
C17 C22 C23 C24 -1.4(7) . . . . ?
C17 C22 C21 C20 -2.4(8) . . . . ?
C17 C18 C19 C20 -2.7(9) . . . . ?
C00O N4 C00I N5 1.8(5) . . . . ?
C00O N4 C00I C00K -178.4(4) . . . . ?
C00O C010 C01M C01G -0.3(10) . . . . ?
C00O C015 C01C C01G -0.1(8) . . . . ?
C2 C1 C6 C7 174.5(4) . . . . ?
C2 C1 C6 C5 1.2(7) . . . . ?
C2 C3 C4 C5 -1.9(9) . . . . ?
C31 S002 C32 C25 3.3(4) . . . . ?
C31 S002 C32 C33 179.9(5) . . . . ?
C31 C26 C27 C28 0.0(8) . . . . ?
C31 C30 C29 C28 -1.1(10) . . . . ?
C27 C26 C31 S002 177.0(4) . . . . ?
C27 C26 C31 C30 -1.1(7) . . . . ?
C24 N2 C8 C7 0.3(7) . . . . ?
C24 N2 C8 C9 -174.7(4) . . . . ?
C24 C15 C16 C17 -4.1(7) . . . . ?
C22 C17 C18 C19 1.0(8) . . . . ?
C22 C21 C20 C19 0.8(9) . . . . ?
C00V C00H C00K C00I -170.6(4) . . . . ?
C00V C00H C00K C018 3.1(7) . . . . ?
C00V C01E C01K C018 2.2(10) . . . . ?
C9 C10 C11 C43 -1.9(9) . . . . ?
C9 C14 C13 C43 -1.3(11) . . . . ?
C23 C22 C21 C20 175.4(6) . . . . ?
C34 C33 C32 S002 0.8(8) . . . . ?
C34 C33 C32 C25 177.3(5) . . . . ?
C34 C35 C36 C37 1.1(10) . . . . ?
C34 C39 C38 C37 2.8(10) . . . . ?
C34 C39 C40 C41 -0.6(10) . . . . ?
C35 C34 C39 C38 -2.3(8) . . . . ?
C35 C34 C39 C40 177.9(5) . . . . ?
C35 C36 C37 C38 -0.6(11) . . . . ?
C010 C00O C015 N5 -177.8(5) . . . . ?
C010 C00O C015 C01C -0.4(8) . . . . ?
C41 N3 C33 C32 177.5(5) . . . . ?
C41 N3 C33 C34 -1.8(7) . . . . ?
C10 C9 C14 C13 1.2(9) . . . . ?
C10 C11 C43 C13 1.8(10) . . . . ?
C015 N5 C00I N4 -2.0(5) . . . . ?
C015 N5 C00I C00K 178.2(4) . . . . ?
C015 C00O C010 C01M 0.6(8) . . . . ?
C015 C01C C01G C01M 0.3(10) . . . . ?
C30 C29 C28 C27 0.1(10) . . . . ?
C11 C43 C13 C14 -0.3(11) . . . . ?
C21 C22 C23 C24 -179.1(5) . . . . ?
C21 C20 C19 C18 1.8(10) . . . . ?
C39 C34 C35 C36 0.5(8) . . . . ?
C01C C01G C01M C010 -0.1(11) . . . . ?
C18 C17 C22 C23 -176.4(5) . . . . ?
C18 C17 C22 C21 1.5(7) . . . . ?
C36 C37 C38 C39 -1.3(11) . . . . ?
C14 C9 C10 C11 0.3(8) . . . . ?
C38 C39 C40 C41 179.6(6) . . . . ?
C40 C39 C38 C37 -177.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
