# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_14545_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2031307'
loop_
_audit_author_name
_audit_author_address
'Junjian Lu'
;Nanjing university of China 
China
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2021-03-21 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        P-S-BLUE
_chemical_formula_moiety         'C32 H20 F4 Ir N4 O P S'
_chemical_formula_sum            'C32 H20 F4 Ir N4 O P S'
_chemical_formula_weight         807.75
_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 0.0148 0.0070 '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'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.4392 5.4712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.887(3)
_cell_length_b                   16.441(3)
_cell_length_c                   15.163(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.68(3)
_cell_angle_gamma                90
_cell_volume                     2985.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.28
_cell_measurement_theta_min      2271
_shelx_estimated_absorpt_T_max   0.568
_shelx_estimated_absorpt_T_min   0.416
_exptl_absorpt_coefficient_mu    7.096
_exptl_absorpt_correction_T_max  0.7664
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18054
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.005
_diffrn_reflns_theta_min         3.594
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5067
_reflns_number_total             5435
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.114
_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)+(0.0244P)²+6.3388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_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
Ir Ir 0.35943(2) 0.37600(2) 0.69990(2) 0.02081(7) Uani 1 1 d . . . . .
S1 S 0.35829(8) 0.22582(6) 0.69251(6) 0.0280(2) Uani 1 1 d . . . . .
P003 P 0.47207(9) 0.20393(6) 0.63498(7) 0.0317(2) Uani 1 1 d . . . . .
N1 N 0.4863(3) 0.37312(19) 0.6346(2) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.2214(3) 0.37930(17) 0.5778(2) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.4866(3) 0.38796(19) 0.8298(2) 0.0256(7) Uani 1 1 d . . . . .
F1 F 0.2383(2) 0.68716(15) 0.60274(19) 0.0505(7) Uani 1 1 d . . . . .
F2 F 0.1824(3) 0.37052(18) 0.9713(2) 0.0597(9) Uani 1 1 d . . . . .
C1 C 0.2396(3) 0.3776(2) 0.7550(3) 0.0259(8) Uani 1 1 d . . . . .
F3 F 0.5385(3) 0.64283(16) 0.8878(2) 0.0564(8) Uani 1 1 d . . . . .
C2 C 0.3630(3) 0.4972(2) 0.7133(3) 0.0243(8) Uani 1 1 d . . . . .
O1 O 0.5677(3) 0.1496(2) 0.6885(2) 0.0460(8) Uani 1 1 d . . . . .
C0AA C 0.1306(4) 0.3845(2) 0.6871(3) 0.0307(9) Uani 1 1 d . . . . .
C4 C 0.2561(4) 0.3727(2) 0.8512(3) 0.0296(9) Uani 1 1 d . . . . .
H4 H 0.329171 0.366779 0.897661 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1202(3) 0.3860(2) 0.5885(3) 0.0312(9) Uani 1 1 d . . . . .
C6 C 0.4462(3) 0.5274(2) 0.7970(3) 0.0286(8) Uani 1 1 d . . . . .
C7 C 0.5251(3) 0.3021(2) 0.6129(3) 0.0289(9) Uani 1 1 d . . . . .
C8 C 0.5137(3) 0.4652(2) 0.8625(3) 0.0267(8) Uani 1 1 d . . . . .
C9 C 0.5325(4) 0.4416(3) 0.6211(3) 0.0360(10) Uani 1 1 d . . . . .
H9 H 0.505032 0.491595 0.635285 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0584(5) 0.3847(3) 0.8142(4) 0.0497(13) Uani 1 1 d . . . . .
H10 H -0.002979 0.387111 0.834487 0.060 Uiso 1 1 calc R U . . .
N4 N 0.3522(4) 0.2145(3) 0.4485(3) 0.0501(10) Uani 1 1 d . . . . .
C11 C 0.2937(3) 0.5530(2) 0.6486(3) 0.0295(8) Uani 1 1 d . . . . .
H11 H 0.237083 0.534243 0.591948 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2248(4) 0.3797(2) 0.4904(3) 0.0340(10) Uani 1 1 d . . . . .
H12 H 0.294850 0.373688 0.483635 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0437(4) 0.3892(3) 0.7201(4) 0.0435(11) Uani 1 1 d . . . . .
C14 C 0.1657(5) 0.3764(3) 0.8775(3) 0.0425(11) Uani 1 1 d . . . . .
C15 C 0.4021(4) 0.1625(3) 0.5168(3) 0.0359(10) Uani 1 1 d . . . . .
C16 C 0.5380(3) 0.3250(3) 0.8859(3) 0.0314(9) Uani 1 1 d . . . . .
H16 H 0.519864 0.271307 0.862198 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6152(4) 0.3355(3) 0.9759(3) 0.0380(10) Uani 1 1 d . . . . .
H17 H 0.648590 0.289779 1.014191 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6438(4) 0.4133(3) 1.0098(3) 0.0379(10) Uani 1 1 d . . . . .
H18 H 0.697517 0.422084 1.071810 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3877(4) 0.6663(3) 0.7464(3) 0.0430(11) Uani 1 1 d . . . . .
H19 H 0.396073 0.723289 0.757354 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0232(4) 0.3935(3) 0.5087(3) 0.0436(11) Uani 1 1 d . . . . .
H20 H -0.047095 0.397149 0.515311 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5933(4) 0.4785(3) 0.9524(3) 0.0357(10) Uani 1 1 d . . . . .
H21 H 0.613091 0.532534 0.974554 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3075(4) 0.6348(2) 0.6670(3) 0.0363(10) Uani 1 1 d . . . . .
C23 C 0.4560(4) 0.6108(3) 0.8099(3) 0.0367(10) Uani 1 1 d . . . . .
C24 C 0.6101(4) 0.3004(3) 0.5786(3) 0.0444(11) Uani 1 1 d . . . . .
H24 H 0.635926 0.249895 0.564094 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4016(4) 0.0787(3) 0.5043(3) 0.0453(11) Uani 1 1 d . . . . .
H25 H 0.441314 0.043631 0.555449 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6183(4) 0.4441(3) 0.5877(3) 0.0436(11) Uani 1 1 d . . . . .
H26 H 0.649806 0.494623 0.580228 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6579(4) 0.3724(3) 0.5651(3) 0.0452(12) Uani 1 1 d . . . . .
H27 H 0.716240 0.372331 0.541029 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1296(5) 0.3886(3) 0.4098(3) 0.0442(12) Uani 1 1 d . . . . .
H28 H 0.134086 0.389893 0.348684 0.053 Uiso 1 1 calc R U . . .
C29 C 0.0289(4) 0.3955(3) 0.4200(3) 0.0511(14) Uani 1 1 d . . . . .
H29 H -0.037449 0.401829 0.365518 0.061 Uiso 1 1 calc R U . . .
F4 F -0.0637(2) 0.3959(2) 0.6572(2) 0.0686(9) Uani 1 1 d . . . . .
C30 C 0.3411(5) 0.0478(4) 0.4146(4) 0.0606(16) Uani 1 1 d . . . . .
H30 H 0.337430 -0.009101 0.403202 0.073 Uiso 1 1 calc R U . . .
C31 C 0.2951(5) 0.1833(4) 0.3620(4) 0.0633(16) Uani 1 1 d . . . . .
H31 H 0.258580 0.219829 0.311516 0.076 Uiso 1 1 calc R U . . .
C32 C 0.2869(5) 0.1011(4) 0.3429(4) 0.0653(17) Uani 1 1 d . . . . .
H32 H 0.244251 0.081731 0.281083 0.078 Uiso 1 1 calc R 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
Ir S1 2.4714(11) . ?
Ir N1 2.203(3) . ?
Ir N2 2.040(3) . ?
Ir N3 2.054(3) . ?
Ir C1 2.009(4) . ?
Ir C2 2.001(4) . ?
S1 P003 1.9963(15) . ?
P003 O1 1.496(3) . ?
P003 C7 1.831(4) . ?
P003 C15 1.815(4) . ?
N1 C7 1.358(5) . ?
N1 C9 1.324(5) . ?
N2 C5 1.378(6) . ?
N2 C12 1.342(5) . ?
N3 C8 1.360(5) . ?
N3 C16 1.348(5) . ?
F1 C22 1.357(5) . ?
F2 C14 1.360(5) . ?
C1 C0AA 1.406(6) . ?
C1 C4 1.397(6) . ?
F3 C23 1.369(5) . ?
C2 C6 1.414(5) . ?
C2 C11 1.398(5) . ?
C0AA C5 1.451(6) . ?
C0AA C13 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C14 1.365(6) . ?
C5 C20 1.387(6) . ?
C6 C8 1.467(5) . ?
C6 C23 1.384(5) . ?
C7 C24 1.376(6) . ?
C8 C21 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C26 1.377(6) . ?
C10 H10 0.9500 . ?
C10 C13 1.370(7) . ?
C10 C14 1.368(8) . ?
N4 C15 1.313(6) . ?
N4 C31 1.345(6) . ?
C11 H11 0.9500 . ?
C11 C22 1.372(5) . ?
C12 H12 0.9500 . ?
C12 C28 1.382(6) . ?
C13 F4 1.365(6) . ?
C15 C25 1.390(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(7) . ?
C18 H18 0.9500 . ?
C18 C21 1.383(6) . ?
C19 H19 0.9500 . ?
C19 C22 1.367(7) . ?
C19 C23 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C29 1.373(7) . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C24 C27 1.383(7) . ?
C25 H25 0.9500 . ?
C25 C30 1.390(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.367(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C32 1.369(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(9) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir S1 87.20(8) . . ?
N2 Ir S1 89.82(8) . . ?
N2 Ir N1 97.79(13) . . ?
N2 Ir N3 170.77(12) . . ?
N3 Ir S1 97.38(9) . . ?
N3 Ir N1 88.37(12) . . ?
C1 Ir S1 92.24(10) . . ?
C1 Ir N1 177.97(13) . . ?
C1 Ir N2 80.26(15) . . ?
C1 Ir N3 93.64(14) . . ?
C2 Ir S1 176.98(10) . . ?
C2 Ir N1 94.26(13) . . ?
C2 Ir N2 92.60(13) . . ?
C2 Ir N3 80.04(13) . . ?
C2 Ir C1 86.39(14) . . ?
P003 S1 Ir 101.94(5) . . ?
O1 P003 S1 117.50(14) . . ?
O1 P003 C7 109.7(2) . . ?
O1 P003 C15 108.7(2) . . ?
C7 P003 S1 107.75(13) . . ?
C15 P003 S1 108.79(15) . . ?
C15 P003 C7 103.48(19) . . ?
C7 N1 Ir 121.9(3) . . ?
C9 N1 Ir 120.1(3) . . ?
C9 N1 C7 117.9(4) . . ?
C5 N2 Ir 116.2(3) . . ?
C12 N2 Ir 124.1(3) . . ?
C12 N2 C5 119.6(4) . . ?
C8 N3 Ir 116.4(2) . . ?
C16 N3 Ir 124.3(3) . . ?
C16 N3 C8 119.1(3) . . ?
C0AA C1 Ir 114.2(3) . . ?
C4 C1 Ir 126.1(3) . . ?
C4 C1 C0AA 119.7(4) . . ?
C6 C2 Ir 115.0(3) . . ?
C11 C2 Ir 126.7(3) . . ?
C11 C2 C6 118.3(4) . . ?
C1 C0AA C5 116.3(4) . . ?
C13 C0AA C1 117.4(4) . . ?
C13 C0AA C5 126.3(4) . . ?
C1 C4 H4 120.5 . . ?
C14 C4 C1 119.1(4) . . ?
C14 C4 H4 120.5 . . ?
N2 C5 C0AA 112.9(3) . . ?
N2 C5 C20 119.4(4) . . ?
C20 C5 C0AA 127.7(4) . . ?
C2 C6 C8 115.1(3) . . ?
C23 C6 C2 118.4(4) . . ?
C23 C6 C8 126.5(4) . . ?
N1 C7 P003 121.2(3) . . ?
N1 C7 C24 121.6(4) . . ?
C24 C7 P003 117.0(3) . . ?
N3 C8 C6 113.4(3) . . ?
N3 C8 C21 120.2(4) . . ?
C21 C8 C6 126.4(4) . . ?
N1 C9 H9 118.3 . . ?
N1 C9 C26 123.3(4) . . ?
C26 C9 H9 118.3 . . ?
C13 C10 H10 121.6 . . ?
C14 C10 H10 121.6 . . ?
C14 C10 C13 116.8(4) . . ?
C15 N4 C31 116.9(5) . . ?
C2 C11 H11 120.0 . . ?
C22 C11 C2 120.0(4) . . ?
C22 C11 H11 120.0 . . ?
N2 C12 H12 119.0 . . ?
N2 C12 C28 122.1(5) . . ?
C28 C12 H12 119.0 . . ?
C10 C13 C0AA 123.6(5) . . ?
F4 C13 C0AA 119.8(5) . . ?
F4 C13 C10 116.5(4) . . ?
F2 C14 C4 118.7(5) . . ?
F2 C14 C10 118.0(4) . . ?
C4 C14 C10 123.3(5) . . ?
N4 C15 P003 117.0(3) . . ?
N4 C15 C25 124.1(4) . . ?
C25 C15 P003 118.8(3) . . ?
N3 C16 H16 118.7 . . ?
N3 C16 C17 122.6(4) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C21 119.1(4) . . ?
C21 C18 H18 120.5 . . ?
C22 C19 H19 121.8 . . ?
C22 C19 C23 116.3(4) . . ?
C23 C19 H19 121.8 . . ?
C5 C20 H20 120.0 . . ?
C29 C20 C5 120.0(5) . . ?
C29 C20 H20 120.0 . . ?
C8 C21 H21 120.0 . . ?
C18 C21 C8 120.1(4) . . ?
C18 C21 H21 120.0 . . ?
F1 C22 C11 118.3(4) . . ?
F1 C22 C19 118.3(4) . . ?
C19 C22 C11 123.3(4) . . ?
F3 C23 C6 120.3(4) . . ?
F3 C23 C19 116.0(4) . . ?
C19 C23 C6 123.7(4) . . ?
C7 C24 H24 120.1 . . ?
C7 C24 C27 119.9(4) . . ?
C27 C24 H24 120.1 . . ?
C15 C25 H25 121.1 . . ?
C30 C25 C15 117.9(5) . . ?
C30 C25 H25 121.1 . . ?
C9 C26 H26 120.4 . . ?
C27 C26 C9 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C24 C27 H27 121.0 . . ?
C26 C27 C24 118.0(4) . . ?
C26 C27 H27 121.0 . . ?
C12 C28 H28 120.7 . . ?
C29 C28 C12 118.6(5) . . ?
C29 C28 H28 120.7 . . ?
C20 C29 H29 119.8 . . ?
C28 C29 C20 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C25 C30 H30 120.6 . . ?
C32 C30 C25 118.7(5) . . ?
C32 C30 H30 120.6 . . ?
N4 C31 H31 118.3 . . ?
N4 C31 C32 123.4(5) . . ?
C32 C31 H31 118.3 . . ?
C30 C32 C31 118.9(5) . . ?
C30 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?

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
Ir N1 C7 P003 1.1(4) . . . . ?
Ir N1 C7 C24 -175.2(3) . . . . ?
Ir N1 C9 C26 174.8(3) . . . . ?
Ir N2 C5 C0AA -3.6(4) . . . . ?
Ir N2 C5 C20 176.2(3) . . . . ?
Ir N2 C12 C28 -174.6(3) . . . . ?
Ir N3 C8 C6 -0.5(4) . . . . ?
Ir N3 C8 C21 175.6(3) . . . . ?
Ir N3 C16 C17 -173.8(3) . . . . ?
Ir C1 C0AA C5 2.4(4) . . . . ?
Ir C1 C0AA C13 -177.5(3) . . . . ?
Ir C1 C4 C14 178.5(3) . . . . ?
Ir C2 C6 C8 -2.4(4) . . . . ?
Ir C2 C6 C23 178.1(3) . . . . ?
Ir C2 C11 C22 -178.9(3) . . . . ?
S1 P003 C7 N1 -0.4(3) . . . . ?
S1 P003 C7 C24 176.1(3) . . . . ?
S1 P003 C15 N4 80.2(4) . . . . ?
S1 P003 C15 C25 -98.0(3) . . . . ?
P003 C7 C24 C27 -176.6(4) . . . . ?
P003 C15 C25 C30 175.6(4) . . . . ?
N1 C7 C24 C27 -0.2(7) . . . . ?
N1 C9 C26 C27 1.2(7) . . . . ?
N2 C5 C20 C29 -1.1(6) . . . . ?
N2 C12 C28 C29 -1.3(6) . . . . ?
N3 C8 C21 C18 -1.2(6) . . . . ?
N3 C16 C17 C18 -1.6(7) . . . . ?
C1 C0AA C5 N2 0.7(5) . . . . ?
C1 C0AA C5 C20 -179.0(4) . . . . ?
C1 C0AA C13 C10 -2.4(7) . . . . ?
C1 C0AA C13 F4 -180.0(4) . . . . ?
C1 C4 C14 F2 179.1(3) . . . . ?
C1 C4 C14 C10 0.2(6) . . . . ?
C2 C6 C8 N3 1.9(5) . . . . ?
C2 C6 C8 C21 -173.9(4) . . . . ?
C2 C6 C23 F3 -177.1(4) . . . . ?
C2 C6 C23 C19 1.2(7) . . . . ?
C2 C11 C22 F1 -179.7(4) . . . . ?
C2 C11 C22 C19 0.7(7) . . . . ?
O1 P003 C7 N1 -129.4(3) . . . . ?
O1 P003 C7 C24 47.0(4) . . . . ?
O1 P003 C15 N4 -150.8(4) . . . . ?
O1 P003 C15 C25 31.0(4) . . . . ?
C0AA C1 C4 C14 -1.4(5) . . . . ?
C0AA C5 C20 C29 178.6(4) . . . . ?
C4 C1 C0AA C5 -177.6(3) . . . . ?
C4 C1 C0AA C13 2.4(5) . . . . ?
C5 N2 C12 C28 1.5(6) . . . . ?
C5 C0AA C13 C10 177.7(4) . . . . ?
C5 C0AA C13 F4 0.1(7) . . . . ?
C5 C20 C29 C28 1.3(7) . . . . ?
C6 C2 C11 C22 0.1(6) . . . . ?
C6 C8 C21 C18 174.3(4) . . . . ?
C7 P003 C15 N4 -34.2(4) . . . . ?
C7 P003 C15 C25 147.6(3) . . . . ?
C7 N1 C9 C26 -0.9(6) . . . . ?
C7 C24 C27 C26 0.5(7) . . . . ?
C8 N3 C16 C17 1.3(6) . . . . ?
C8 C6 C23 F3 3.4(7) . . . . ?
C8 C6 C23 C19 -178.3(4) . . . . ?
C9 N1 C7 P003 176.7(3) . . . . ?
C9 N1 C7 C24 0.4(6) . . . . ?
C9 C26 C27 C24 -0.9(7) . . . . ?
N4 C15 C25 C30 -2.4(7) . . . . ?
N4 C31 C32 C30 -1.4(9) . . . . ?
C11 C2 C6 C8 178.5(3) . . . . ?
C11 C2 C6 C23 -1.0(6) . . . . ?
C12 N2 C5 C0AA 179.9(3) . . . . ?
C12 N2 C5 C20 -0.3(5) . . . . ?
C12 C28 C29 C20 -0.1(7) . . . . ?
C13 C0AA C5 N2 -179.3(4) . . . . ?
C13 C0AA C5 C20 0.9(7) . . . . ?
C13 C10 C14 F2 -179.0(4) . . . . ?
C13 C10 C14 C4 0.0(7) . . . . ?
C14 C10 C13 C0AA 1.2(7) . . . . ?
C14 C10 C13 F4 178.8(4) . . . . ?
C15 P003 C7 N1 114.8(3) . . . . ?
C15 P003 C7 C24 -68.8(4) . . . . ?
C15 N4 C31 C32 0.2(8) . . . . ?
C15 C25 C30 C32 1.1(7) . . . . ?
C16 N3 C8 C6 -176.0(3) . . . . ?
C16 N3 C8 C21 0.1(6) . . . . ?
C16 C17 C18 C21 0.4(7) . . . . ?
C17 C18 C21 C8 1.0(7) . . . . ?
C22 C19 C23 F3 178.0(4) . . . . ?
C22 C19 C23 C6 -0.4(7) . . . . ?
C23 C6 C8 N3 -178.6(4) . . . . ?
C23 C6 C8 C21 5.6(7) . . . . ?
C23 C19 C22 F1 179.9(4) . . . . ?
C23 C19 C22 C11 -0.6(7) . . . . ?
C25 C30 C32 C31 0.7(8) . . . . ?
C31 N4 C15 P003 -176.3(4) . . . . ?
C31 N4 C15 C25 1.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
