# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Ir(btq)2IPO
_database_code_depnum_ccdc_archive 'CCDC 2155915'
loop_
_audit_author_name
_audit_author_address
'Yiping Han'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 Ir N4 O P S2'
_chemical_formula_sum            'C56 H0.25 Ir N4 O P S2'
_chemical_formula_weight         1032.14
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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                   13.1339(3)
_cell_length_b                   17.3611(4)
_cell_length_c                   21.2247(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.0580(10)
_cell_angle_gamma                90
_cell_volume                     4791.85(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.7277
_cell_measurement_theta_min      3.3019
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.866
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1985
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        63.754
_diffrn_reflns_theta_max         63.754
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7457
_reflns_number_total             7890
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.291
_refine_diff_density_min         -2.303
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.188
_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)+53.0976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C38 \\sim C40 \\sim C20 \\sim C48 \\sim C53 \\sim C54 \\sim C10 \\sim C55 \\sim
C56 \\sim C49 \\sim C39 \\sim C6 \\sim C19 \\sim C24 \\sim C44 \\sim C47 \\sim
C51 \\sim C25: within 3.8A with sigma of 0.005 and sigma for terminal atoms of
0.01
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21),
 C22(H22), C23(H23), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
3.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.75074(2) 0.37067(2) 0.72590(2) 0.01777(10) Uani 1 1 d . . . . .
S1 S 0.99599(16) 0.18445(11) 0.76841(10) 0.0357(5) Uani 1 1 d . . . . .
S2 S 0.53198(16) 0.33549(12) 0.87126(10) 0.0374(5) Uani 1 1 d . . . . .
P1 P 0.31920(15) 0.45159(13) 0.62765(11) 0.0365(5) Uani 1 1 d . . . . .
N1 N 0.7564(4) 0.2834(3) 0.6597(3) 0.0238(13) Uani 1 1 d . . . . .
N2 N 0.7478(4) 0.4540(3) 0.7946(3) 0.0202(12) Uani 1 1 d . . . . .
N3 N 0.7719(5) 0.4857(3) 0.6277(3) 0.0262(13) Uani 1 1 d . . . . .
O1 O 0.2785(5) 0.3856(4) 0.5853(3) 0.0536(17) Uani 1 1 d . . . . .
C1 C 0.6326(5) 0.4304(4) 0.6703(3) 0.0226(15) Uani 1 1 d . . . . .
C2 C 0.6459(5) 0.3244(4) 0.7786(3) 0.0198(14) Uani 1 1 d . . . . .
C3 C 0.6641(6) 0.4813(4) 0.6257(3) 0.0238(15) Uani 1 1 d . . . . .
C4 C 0.6794(5) 0.4442(4) 0.8365(3) 0.0233(15) Uani 1 1 d . . . . .
C5 C 0.5792(5) 0.2585(4) 0.7733(3) 0.0269(16) Uani 1 1 d . . . . .
C6 C 0.7297(8) 0.5714(5) 0.8828(5) 0.0484(14) Uani 1 1 d . U . . .
C7 C 0.8708(5) 0.3031(4) 0.7694(3) 0.0221(15) Uani 1 1 d . . . . .
C8 C 0.8311(5) 0.4400(4) 0.6712(3) 0.0250(16) Uani 1 1 d . . . . .
C9 C 0.8906(5) 0.2406(4) 0.7341(3) 0.0230(15) Uani 1 1 d . . . . .
N4 N 0.9267(5) 0.4630(4) 0.6664(3) 0.0369(16) Uani 1 1 d . . . . .
C10 C 0.6680(8) 0.5047(5) 0.8814(5) 0.0487(14) Uani 1 1 d . U . . .
C11 C 0.5699(6) 0.1998(5) 0.7276(4) 0.0361(19) Uani 1 1 d . . . . .
H11 H 0.612932 0.199126 0.695190 0.043 Uiso 1 1 calc R . . . .
C12 C 0.4910(6) 0.5149(5) 0.5847(4) 0.0341(18) Uani 1 1 d . . . . .
H12 H 0.443402 0.542477 0.555137 0.041 Uiso 1 1 calc R . . . .
C13 C 0.9415(5) 0.3058(4) 0.8283(3) 0.0220(15) Uani 1 1 d . . . . .
C14 C 0.8067(6) 0.5184(4) 0.7967(4) 0.0292(17) Uani 1 1 d . . . . .
H14 H 0.854128 0.523410 0.766974 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9439(6) 0.3577(4) 0.8793(3) 0.0283(16) Uani 1 1 d . . . . .
H15 H 0.894589 0.397909 0.877951 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6272(5) 0.3715(4) 0.8283(3) 0.0238(15) Uani 1 1 d . . . . .
C17 C 1.0909(6) 0.2389(5) 0.8860(4) 0.0357(19) Uani 1 1 d . . . . .
H17 H 1.140558 0.198875 0.888099 0.043 Uiso 1 1 calc R . . . .
C18 C 0.8303(6) 0.5356(4) 0.5967(4) 0.0299(17) Uani 1 1 d . . . . .
H18 H 0.805504 0.571933 0.564737 0.036 Uiso 1 1 calc R . . . .
C19 C 0.8364(7) 0.1674(5) 0.6283(4) 0.0396(13) Uani 1 1 d . U . . .
C20 C 0.2993(7) 0.4326(6) 0.7089(5) 0.0549(15) Uani 1 1 d . U . . .
C21 C 1.0922(6) 0.2909(5) 0.9340(4) 0.0359(19) Uani 1 1 d . . . . .
H21 H 1.144009 0.287201 0.969955 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4425(7) 0.1977(5) 0.8246(5) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.400751 0.196804 0.857674 0.054 Uiso 1 1 calc R . . . .
C23 C 0.5955(6) 0.5235(4) 0.5830(4) 0.0308(17) Uani 1 1 d . . . . .
H23 H 0.619808 0.557352 0.553266 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7736(7) 0.1690(5) 0.5690(4) 0.0435(13) Uani 1 1 d . U . . .
C25 C 0.9067(7) 0.1052(5) 0.6392(4) 0.0440(13) Uani 1 1 d . U . . .
H25 H 0.951115 0.102536 0.678535 0.053 Uiso 1 1 calc R . . . .
C26 C 1.0145(5) 0.2462(4) 0.8335(4) 0.0280(16) Uani 1 1 d . . . . .
C27 C 0.8288(5) 0.2279(4) 0.6731(3) 0.0233(15) Uani 1 1 d . . . . .
C28 C 0.5142(6) 0.2565(5) 0.8206(4) 0.0332(18) Uani 1 1 d . . . . .
C29 C 0.4549(6) 0.4672(4) 0.6285(4) 0.0327(18) Uani 1 1 d . . . . .
C30 C 0.2539(6) 0.5407(5) 0.6012(4) 0.0361(19) Uani 1 1 d . . . . .
C31 C 0.8010(6) 0.5763(4) 0.8395(4) 0.0351(19) Uani 1 1 d . . . . .
H31 H 0.845044 0.619752 0.839986 0.042 Uiso 1 1 calc R . . . .
C32 C 1.0191(7) 0.3495(4) 0.9318(4) 0.0360(19) Uani 1 1 d . . . . .
H32 H 1.020874 0.384219 0.966515 0.043 Uiso 1 1 calc R . . . .
C33 C 0.5255(6) 0.4259(5) 0.6710(4) 0.0303(17) Uani 1 1 d . . . . .
H33 H 0.500430 0.393542 0.701573 0.036 Uiso 1 1 calc R . . . .
C34 C 0.1703(7) 0.5359(5) 0.5554(4) 0.039(2) Uani 1 1 d . . . . .
H34 H 0.147368 0.487154 0.538598 0.046 Uiso 1 1 calc R . . . .
C35 C 0.4348(7) 0.1407(5) 0.7785(5) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.386945 0.099881 0.779494 0.057 Uiso 1 1 calc R . . . .
C36 C 0.6956(7) 0.2838(5) 0.6025(4) 0.038(2) Uani 1 1 d . . . . .
H36 H 0.645769 0.323461 0.593990 0.046 Uiso 1 1 calc R . . . .
C37 C 0.2362(7) 0.6784(5) 0.6045(5) 0.049(2) Uani 1 1 d . . . . .
H37 H 0.257183 0.726705 0.622952 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2487(7) 0.3437(6) 0.7849(5) 0.0555(15) Uani 1 1 d . U . . .
H38 H 0.228436 0.293394 0.795515 0.067 Uiso 1 1 calc R . . . .
C39 C 0.7198(8) 0.6310(5) 0.9271(5) 0.0520(14) Uani 1 1 d . U . . .
H39 H 0.761118 0.675934 0.927052 0.062 Uiso 1 1 calc R . . . .
C40 C 0.2687(7) 0.3583(6) 0.7238(5) 0.0582(15) Uani 1 1 d . U . . .
H40 H 0.261899 0.318697 0.692597 0.070 Uiso 1 1 calc R . . . .
C41 C 0.9276(7) 0.5227(5) 0.6204(4) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.986380 0.548199 0.608994 0.052 Uiso 1 1 calc R . . . .
C42 C 0.4978(7) 0.1434(5) 0.7304(5) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.490105 0.104610 0.698524 0.054 Uiso 1 1 calc R . . . .
C43 C 0.7028(8) 0.2304(5) 0.5573(4) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.660133 0.233984 0.517380 0.062 Uiso 1 1 calc R . . . .
C44 C 0.7810(8) 0.1102(5) 0.5237(4) 0.0471(13) Uani 1 1 d . U . . .
H44 H 0.737918 0.112050 0.483827 0.057 Uiso 1 1 calc R . . . .
C45 C 0.2895(7) 0.6120(5) 0.6247(4) 0.046(2) Uani 1 1 d . . . . .
H45 H 0.350352 0.615106 0.654659 0.055 Uiso 1 1 calc R . . . .
C46 C 0.1524(7) 0.6740(6) 0.5575(5) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.117799 0.719550 0.541677 0.058 Uiso 1 1 calc R . . . .
C47 C 0.8481(7) 0.0516(5) 0.5362(4) 0.0457(13) Uani 1 1 d . U . . .
H47 H 0.852009 0.012224 0.505515 0.055 Uiso 1 1 calc R . . . .
C48 C 0.3060(8) 0.4891(7) 0.7545(5) 0.0582(15) Uani 1 1 d . U . . .
H48 H 0.324944 0.539725 0.743822 0.070 Uiso 1 1 calc R . . . .
C49 C 0.6537(8) 0.6249(6) 0.9684(5) 0.0559(14) Uani 1 1 d . U . . .
H49 H 0.651635 0.663083 1.000206 0.067 Uiso 1 1 calc R . . . .
C50 C 1.0187(7) 0.4353(6) 0.7042(5) 0.051(2) Uani 1 1 d . . . . .
H50A H 1.038261 0.470337 0.740001 0.077 Uiso 1 1 calc GR . . . .
H50B H 1.074292 0.432729 0.677924 0.077 Uiso 1 1 calc GR . . . .
H50C H 1.006208 0.383751 0.720391 0.077 Uiso 1 1 calc GR . . . .
C51 C 0.9122(7) 0.0493(5) 0.5948(4) 0.0458(13) Uani 1 1 d . U . . .
H51 H 0.959959 0.008248 0.603706 0.055 Uiso 1 1 calc R . . . .
C52 C 0.1192(7) 0.6025(6) 0.5335(4) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.060674 0.599221 0.501764 0.056 Uiso 1 1 calc R . . . .
C53 C 0.2855(8) 0.4739(7) 0.8162(6) 0.0599(15) Uani 1 1 d . U . . .
H53 H 0.290812 0.513453 0.847494 0.072 Uiso 1 1 calc R . . . .
C54 C 0.2574(8) 0.4003(6) 0.8305(6) 0.0592(15) Uani 1 1 d . U . . .
H54 H 0.244009 0.388506 0.872276 0.071 Uiso 1 1 calc R . . . .
C55 C 0.5929(9) 0.5038(6) 0.9219(5) 0.0560(15) Uani 1 1 d . U . . .
H55 H 0.544860 0.462678 0.919946 0.067 Uiso 1 1 calc R . . . .
C56 C 0.5887(9) 0.5635(6) 0.9650(5) 0.0573(15) Uani 1 1 d . U . . .
H56 H 0.538683 0.561436 0.993257 0.069 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.075(6) . ?
Ir1 N2 2.058(6) . ?
Ir1 C1 2.089(7) . ?
Ir1 C2 2.056(7) . ?
Ir1 C7 2.075(7) . ?
Ir1 C8 2.062(7) . ?
S1 C9 1.765(7) . ?
S1 C26 1.739(8) . ?
S2 C16 1.763(7) . ?
S2 C28 1.737(9) . ?
P1 O1 1.506(7) . ?
P1 C20 1.811(11) . ?
P1 C29 1.800(8) . ?
P1 C30 1.820(8) . ?
N1 C27 1.356(9) . ?
N1 C36 1.355(9) . ?
N2 C4 1.361(9) . ?
N2 C14 1.358(9) . ?
N3 C3 1.411(10) . ?
N3 C8 1.373(9) . ?
N3 C18 1.383(10) . ?
C1 C3 1.401(10) . ?
C1 C33 1.411(10) . ?
C2 C5 1.435(10) . ?
C2 C16 1.382(10) . ?
C3 C23 1.393(10) . ?
C4 C10 1.440(11) . ?
C4 C16 1.434(10) . ?
C5 C11 1.401(11) . ?
C5 C28 1.407(11) . ?
C6 C10 1.410(13) . ?
C6 C31 1.405(12) . ?
C6 C39 1.416(12) . ?
C7 C9 1.363(10) . ?
C7 C13 1.450(10) . ?
C8 N4 1.336(10) . ?
C9 C27 1.446(10) . ?
N4 C41 1.425(12) . ?
N4 C50 1.436(11) . ?
C10 C55 1.397(13) . ?
C11 C42 1.370(11) . ?
C12 C23 1.386(11) . ?
C12 C29 1.379(11) . ?
C13 C15 1.407(10) . ?
C13 C26 1.403(10) . ?
C14 C31 1.364(11) . ?
C15 C32 1.388(10) . ?
C17 C21 1.359(12) . ?
C17 C26 1.398(10) . ?
C18 C41 1.326(12) . ?
C19 C24 1.404(12) . ?
C19 C25 1.419(12) . ?
C19 C27 1.429(10) . ?
C20 C40 1.400(14) . ?
C20 C48 1.371(15) . ?
C21 C32 1.395(12) . ?
C22 C28 1.400(11) . ?
C22 C35 1.384(14) . ?
C24 C43 1.413(12) . ?
C24 C44 1.414(11) . ?
C25 C51 1.362(11) . ?
C29 C33 1.398(11) . ?
C30 C34 1.363(11) . ?
C30 C45 1.390(12) . ?
C34 C52 1.384(12) . ?
C35 C42 1.402(14) . ?
C36 C43 1.348(11) . ?
C37 C45 1.386(12) . ?
C37 C46 1.380(13) . ?
C38 C40 1.381(14) . ?
C38 C54 1.373(15) . ?
C39 C49 1.321(13) . ?
C44 C47 1.348(12) . ?
C46 C52 1.390(14) . ?
C47 C51 1.402(13) . ?
C48 C53 1.400(15) . ?
C49 C56 1.361(14) . ?
C53 C54 1.376(15) . ?
C55 C56 1.389(13) . ?

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 C1 94.2(2) . . ?
N1 Ir1 C7 77.9(2) . . ?
N2 Ir1 N1 177.5(2) . . ?
N2 Ir1 C1 88.0(2) . . ?
N2 Ir1 C7 99.8(2) . . ?
N2 Ir1 C8 92.9(2) . . ?
C2 Ir1 N1 100.0(3) . . ?
C2 Ir1 N2 78.9(2) . . ?
C2 Ir1 C1 90.0(3) . . ?
C2 Ir1 C7 93.6(3) . . ?
C2 Ir1 C8 165.7(3) . . ?
C7 Ir1 C1 171.9(3) . . ?
C8 Ir1 N1 88.6(3) . . ?
C8 Ir1 C1 77.9(3) . . ?
C8 Ir1 C7 99.4(3) . . ?
C26 S1 C9 90.1(3) . . ?
C28 S2 C16 90.2(4) . . ?
O1 P1 C20 110.0(5) . . ?
O1 P1 C29 112.9(4) . . ?
O1 P1 C30 110.5(4) . . ?
C20 P1 C30 108.9(4) . . ?
C29 P1 C20 107.0(4) . . ?
C29 P1 C30 107.4(4) . . ?
C27 N1 Ir1 117.9(5) . . ?
C36 N1 Ir1 122.0(5) . . ?
C36 N1 C27 119.9(6) . . ?
C4 N2 Ir1 117.1(4) . . ?
C14 N2 Ir1 122.3(5) . . ?
C14 N2 C4 120.5(6) . . ?
C8 N3 C3 117.4(6) . . ?
C8 N3 C18 112.5(6) . . ?
C18 N3 C3 129.7(6) . . ?
C3 C1 Ir1 115.4(5) . . ?
C3 C1 C33 115.6(7) . . ?
C33 C1 Ir1 129.0(6) . . ?
C5 C2 Ir1 135.8(5) . . ?
C16 C2 Ir1 112.8(5) . . ?
C16 C2 C5 111.1(6) . . ?
C1 C3 N3 113.8(6) . . ?
C23 C3 N3 123.1(7) . . ?
C23 C3 C1 123.1(7) . . ?
N2 C4 C10 118.7(7) . . ?
N2 C4 C16 112.2(6) . . ?
C16 C4 C10 129.2(7) . . ?
C11 C5 C2 128.9(7) . . ?
C11 C5 C28 118.2(7) . . ?
C28 C5 C2 112.9(7) . . ?
C10 C6 C39 120.6(8) . . ?
C31 C6 C10 118.0(8) . . ?
C31 C6 C39 121.4(8) . . ?
C9 C7 Ir1 113.4(5) . . ?
C9 C7 C13 110.5(6) . . ?
C13 C7 Ir1 136.0(5) . . ?
N3 C8 Ir1 115.4(5) . . ?
N4 C8 Ir1 141.1(6) . . ?
N4 C8 N3 103.1(6) . . ?
C7 C9 S1 114.3(5) . . ?
C7 C9 C27 119.1(6) . . ?
C27 C9 S1 126.5(5) . . ?
C8 N4 C41 111.6(7) . . ?
C8 N4 C50 125.7(8) . . ?
C41 N4 C50 122.6(7) . . ?
C6 C10 C4 120.1(8) . . ?
C55 C10 C4 123.1(8) . . ?
C55 C10 C6 116.7(8) . . ?
C42 C11 C5 119.0(8) . . ?
C29 C12 C23 121.1(7) . . ?
C15 C13 C7 128.9(7) . . ?
C26 C13 C7 113.1(6) . . ?
C26 C13 C15 118.0(7) . . ?
N2 C14 C31 123.0(7) . . ?
C32 C15 C13 119.3(7) . . ?
C2 C16 S2 113.5(5) . . ?
C2 C16 C4 118.8(6) . . ?
C4 C16 S2 127.5(5) . . ?
C21 C17 C26 118.0(8) . . ?
C41 C18 N3 106.5(7) . . ?
C24 C19 C25 116.6(7) . . ?
C24 C19 C27 119.7(7) . . ?
C25 C19 C27 123.6(8) . . ?
C40 C20 P1 117.9(9) . . ?
C48 C20 P1 122.5(8) . . ?
C48 C20 C40 119.4(10) . . ?
C17 C21 C32 121.5(7) . . ?
C35 C22 C28 117.5(9) . . ?
C12 C23 C3 118.7(7) . . ?
C19 C24 C43 117.4(7) . . ?
C19 C24 C44 120.5(8) . . ?
C43 C24 C44 122.0(8) . . ?
C51 C25 C19 121.7(9) . . ?
C13 C26 S1 111.9(5) . . ?
C17 C26 S1 125.6(6) . . ?
C17 C26 C13 122.4(7) . . ?
N1 C27 C9 111.6(6) . . ?
N1 C27 C19 119.6(7) . . ?
C19 C27 C9 128.8(7) . . ?
C5 C28 S2 112.3(6) . . ?
C22 C28 S2 124.9(7) . . ?
C22 C28 C5 122.8(8) . . ?
C12 C29 P1 121.1(6) . . ?
C12 C29 C33 119.0(8) . . ?
C33 C29 P1 119.7(6) . . ?
C34 C30 P1 117.7(6) . . ?
C34 C30 C45 120.6(8) . . ?
C45 C30 P1 121.7(6) . . ?
C14 C31 C6 119.7(8) . . ?
C15 C32 C21 120.7(8) . . ?
C29 C33 C1 122.4(8) . . ?
C30 C34 C52 119.4(8) . . ?
C22 C35 C42 119.9(8) . . ?
C43 C36 N1 122.9(8) . . ?
C46 C37 C45 119.7(8) . . ?
C54 C38 C40 121.6(10) . . ?
C49 C39 C6 120.7(9) . . ?
C38 C40 C20 118.6(11) . . ?
C18 C41 N4 106.4(7) . . ?
C11 C42 C35 122.5(9) . . ?
C36 C43 C24 120.3(8) . . ?
C47 C44 C24 121.1(9) . . ?
C37 C45 C30 119.9(8) . . ?
C37 C46 C52 119.5(8) . . ?
C44 C47 C51 119.4(8) . . ?
C20 C48 C53 121.6(10) . . ?
C39 C49 C56 119.6(9) . . ?
C25 C51 C47 120.7(8) . . ?
C34 C52 C46 120.7(8) . . ?
C54 C53 C48 118.2(12) . . ?
C38 C54 C53 120.5(10) . . ?
C56 C55 C10 119.6(10) . . ?
C49 C56 C55 122.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
