# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1956514'
loop_
_audit_author_name
_audit_author_address
'Junjian Lu'
;Nanjing university of China 
China
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-03-21 downloaded from the CCDC.
;
_audit_creation_date             2020-08-16
_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        1
_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 0.0193 0.0097 '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 0.0758 0.0555 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.3750 6.8583 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0328 0.0186 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0527 0.0340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.3048 0.4403 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3365 0.5554 '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                   9.1844(3)
_cell_length_b                   15.1203(4)
_cell_length_c                   20.3141(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.0290(10)
_cell_angle_gamma                90
_cell_volume                     2820.58(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.927
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_preparation       ?
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12831
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        68.230
_diffrn_reflns_theta_max         68.806
_diffrn_reflns_theta_min         3.658
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     1.5478
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4771
_reflns_number_total             5004
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+7.9966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 P36, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C18(H18), C20(H20), C4(H4), C22(H22), C23(H23), C27(H27),
 C17(H17), C29(H29), C30(H30), C31(H31), C35(H35), C37(H37), C38(H38), C33(H33),
  C32(H32), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.02961(2) 0.65675(2) 0.69570(2) 0.02050(8) Uani 1 1 d . U . . .
C1 C 0.0635(5) 0.7369(3) 0.6180(2) 0.0209(8) Uani 1 1 d . U . . .
N N -0.0521(4) 0.7721(3) 0.73205(18) 0.0233(8) Uani 1 1 d . U . . .
N7 N 0.1008(4) 0.5455(2) 0.64910(18) 0.0215(7) Uani 1 1 d . U . . .
C11 C -0.1534(5) 0.6218(3) 0.6482(2) 0.0201(8) Uani 1 1 d . U . . .
N21 N 0.2291(4) 0.6928(3) 0.74793(19) 0.0251(8) Uani 1 1 d . U . . .
C3 C -0.2893(5) 0.6642(3) 0.6523(2) 0.0233(9) Uani 1 1 d . U . . .
H3 H -0.300622 0.713181 0.679380 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0024(5) 0.5046(3) 0.6074(2) 0.0204(9) Uani 1 1 d . U . . .
C9 C 0.0157(5) 0.8810(3) 0.5732(3) 0.0308(10) Uani 1 1 d . U . . .
C10 C -0.2624(5) 0.5213(3) 0.5693(2) 0.0251(9) Uani 1 1 d . U . . .
C2 C 0.0052(5) 0.8231(3) 0.6254(2) 0.0249(9) Uani 1 1 d . U . . .
C12 C -0.0559(5) 0.8423(3) 0.6898(2) 0.0269(10) Uani 1 1 d . U . . .
C13 C 0.2754(5) 0.6458(3) 0.8014(2) 0.0294(10) Uani 1 1 d . U . . .
C15 C 0.0425(5) 0.4284(3) 0.5740(2) 0.0291(10) Uani 1 1 d . U . . .
H15 H -0.023682 0.401484 0.545140 0.035 Uiso 1 1 calc R U . . .
C16 C -0.4052(5) 0.6321(3) 0.6155(2) 0.0263(10) Uani 1 1 d . U . . .
C18 C 0.1305(5) 0.7140(3) 0.5600(2) 0.0250(9) Uani 1 1 d . U . . .
H18 H 0.171557 0.658266 0.554890 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1401(5) 0.5484(3) 0.6058(2) 0.0203(9) Uani 1 1 d . U . . .
C20 C -0.1011(5) 0.7816(3) 0.7941(2) 0.0276(10) Uani 1 1 d . U . . .
H20 H -0.095629 0.733793 0.822806 0.033 Uiso 1 1 calc R U . . .
C4 C -0.1589(6) 0.8603(4) 0.8159(3) 0.0342(11) Uani 1 1 d . U . . .
H4 H -0.193342 0.865022 0.858519 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3069(5) 0.7636(3) 0.7296(2) 0.0305(10) Uani 1 1 d . U . . .
H22 H 0.273767 0.797125 0.693929 0.037 Uiso 1 1 calc R U . . .
C23 C -0.3957(5) 0.5612(3) 0.5729(2) 0.0279(10) Uani 1 1 d . U . . .
H23 H -0.475419 0.541700 0.548090 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1354(5) 0.7754(3) 0.5097(2) 0.0293(10) Uani 1 1 d . U . . .
C27 C 0.4047(6) 0.6674(4) 0.8336(3) 0.0404(13) Uani 1 1 d . U . . .
H27 H 0.437250 0.633447 0.869108 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4856(6) 0.7392(5) 0.8134(3) 0.0460(15) Uani 1 1 d . U . . .
H17 H 0.573025 0.753584 0.834512 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2336(5) 0.5085(3) 0.6579(2) 0.0277(10) Uani 1 1 d . U . . .
H29 H 0.299279 0.535244 0.687018 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1786(6) 0.3923(4) 0.5829(3) 0.0354(11) Uani 1 1 d . U . . .
H30 H 0.204976 0.341266 0.560558 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2757(5) 0.4334(3) 0.6259(3) 0.0332(11) Uani 1 1 d . U . . .
H31 H 0.368464 0.410232 0.632904 0.040 Uiso 1 1 calc R U . . .
C35 C -0.1651(6) 0.9318(4) 0.7739(3) 0.0405(13) Uani 1 1 d . U . . .
H35 H -0.203988 0.985236 0.787926 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4343(5) 0.7884(4) 0.7617(3) 0.0373(12) Uani 1 1 d . U . . .
H37 H 0.484731 0.838381 0.748155 0.045 Uiso 1 1 calc R U . . .
P36 P 0.16458(14) 0.55576(9) 0.83435(6) 0.0328(3) Uani 1 1 d . U . . .
C14 C 0.1391(6) 0.5932(4) 0.9191(2) 0.0371(12) Uani 1 1 d . U . . .
N26 N 0.1733(6) 0.5350(5) 0.9704(3) 0.0618(15) Uani 1 1 d . U . . .
C38 C -0.1130(6) 0.9235(4) 0.7107(3) 0.0379(12) Uani 1 1 d . U . . .
H38 H -0.115765 0.971607 0.682133 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0851(8) 0.6482(5) 1.0435(3) 0.0600(19) Uani 1 1 d . U . . .
H33 H 0.064482 0.668796 1.085409 0.072 Uiso 1 1 calc R U . . .
C32 C 0.1444(7) 0.5655(6) 1.0345(3) 0.0561(17) Uani 1 1 d . U . . .
H32 H 0.165494 0.529831 1.070668 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0780(6) 0.8584(3) 0.5144(2) 0.0339(11) Uani 1 1 d . U . . .
H5 H 0.080719 0.897933 0.479326 0.041 Uiso 1 1 calc R U . . .
F2 F -0.0358(4) 0.9649(2) 0.57858(16) 0.0438(8) Uani 1 1 d . U . . .
F4 F 0.1997(4) 0.7522(2) 0.45243(14) 0.0440(8) Uani 1 1 d . U . . .
F1 F -0.2549(3) 0.45029(19) 0.52829(14) 0.0350(7) Uani 1 1 d . U . . .
F3 F -0.5360(3) 0.6727(2) 0.61991(16) 0.0400(7) Uani 1 1 d . U . . .
O8 O 0.2427(4) 0.4676(2) 0.83190(19) 0.0412(9) Uani 1 1 d . U . . .
C6 C 0.0829(7) 0.6738(4) 0.9270(3) 0.0392(13) Uani 1 1 d . U . . .
H6 H 0.062603 0.710457 0.891224 0.047 Uiso 1 1 calc R U . . .
S10 S -0.03055(14) 0.56186(9) 0.79006(6) 0.0344(3) Uani 1 1 d . U . . .
C7 C 0.0571(9) 0.6996(6) 0.9887(3) 0.0652(19) Uani 1 1 d . U . . .
H7 H 0.017831 0.755625 0.995001 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 C1 2.017(4) . ?
Ir N 2.042(4) . ?
Ir N7 2.044(4) . ?
Ir C11 1.995(4) . ?
Ir N21 2.171(4) . ?
Ir S10 2.4651(13) . ?
C1 C2 1.419(6) . ?
C1 C18 1.384(6) . ?
N C12 1.365(6) . ?
N C20 1.354(6) . ?
N7 C8 1.374(6) . ?
N7 C29 1.351(6) . ?
C11 C3 1.407(6) . ?
C11 C19 1.411(6) . ?
N21 C13 1.360(6) . ?
N21 C22 1.344(6) . ?
C3 H3 0.9300 . ?
C3 C16 1.378(6) . ?
C8 C15 1.390(6) . ?
C8 C19 1.467(6) . ?
C9 C2 1.380(7) . ?
C9 C5 1.378(8) . ?
C9 F2 1.359(6) . ?
C10 C19 1.396(6) . ?
C10 C23 1.368(7) . ?
C10 F1 1.361(5) . ?
C2 C12 1.462(7) . ?
C12 C38 1.403(7) . ?
C13 C27 1.385(7) . ?
C13 P36 1.834(5) . ?
C15 H15 0.9300 . ?
C15 C30 1.372(7) . ?
C16 C23 1.381(7) . ?
C16 F3 1.353(5) . ?
C18 H18 0.9300 . ?
C18 C25 1.382(7) . ?
C20 H20 0.9300 . ?
C20 C4 1.379(7) . ?
C4 H4 0.9300 . ?
C4 C35 1.378(8) . ?
C22 H22 0.9300 . ?
C22 C37 1.381(7) . ?
C23 H23 0.9300 . ?
C25 C5 1.365(7) . ?
C25 F4 1.360(6) . ?
C27 H27 0.9300 . ?
C27 C17 1.382(9) . ?
C17 H17 0.9300 . ?
C17 C37 1.365(9) . ?
C29 H29 0.9300 . ?
C29 C31 1.367(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(7) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C38 1.384(8) . ?
C37 H37 0.9300 . ?
P36 C14 1.831(5) . ?
P36 O8 1.515(4) . ?
P36 S10 1.9930(18) . ?
C14 N26 1.395(8) . ?
C14 C6 1.335(8) . ?
N26 C32 1.411(9) . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.377(11) . ?
C33 C7 1.377(11) . ?
C32 H32 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.338(8) . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir N 80.38(17) . . ?
C1 Ir N7 94.42(16) . . ?
C1 Ir N21 95.20(16) . . ?
C1 Ir S10 175.86(12) . . ?
N Ir N7 173.37(14) . . ?
N Ir N21 85.48(14) . . ?
N Ir S10 97.29(11) . . ?
N7 Ir N21 99.16(14) . . ?
N7 Ir S10 87.65(11) . . ?
C11 Ir C1 85.50(16) . . ?
C11 Ir N 95.14(16) . . ?
C11 Ir N7 80.28(16) . . ?
C11 Ir N21 179.14(16) . . ?
C11 Ir S10 91.32(12) . . ?
N21 Ir S10 88.01(11) . . ?
C2 C1 Ir 113.9(3) . . ?
C18 C1 Ir 126.4(3) . . ?
C18 C1 C2 119.6(4) . . ?
C12 N Ir 116.3(3) . . ?
C20 N Ir 123.9(3) . . ?
C20 N C12 119.8(4) . . ?
C8 N7 Ir 116.4(3) . . ?
C29 N7 Ir 125.1(3) . . ?
C29 N7 C8 118.5(4) . . ?
C3 C11 Ir 126.2(3) . . ?
C3 C11 C19 118.8(4) . . ?
C19 C11 Ir 115.0(3) . . ?
C13 N21 Ir 120.5(3) . . ?
C22 N21 Ir 120.8(3) . . ?
C22 N21 C13 118.6(4) . . ?
C11 C3 H3 120.5 . . ?
C16 C3 C11 119.0(4) . . ?
C16 C3 H3 120.5 . . ?
N7 C8 C15 119.8(4) . . ?
N7 C8 C19 112.7(4) . . ?
C15 C8 C19 127.4(4) . . ?
C5 C9 C2 123.0(5) . . ?
F2 C9 C2 120.1(5) . . ?
F2 C9 C5 116.9(4) . . ?
C23 C10 C19 123.6(4) . . ?
F1 C10 C19 120.5(4) . . ?
F1 C10 C23 115.8(4) . . ?
C1 C2 C12 115.4(4) . . ?
C9 C2 C1 118.1(4) . . ?
C9 C2 C12 126.5(4) . . ?
N C12 C2 113.7(4) . . ?
N C12 C38 119.8(5) . . ?
C38 C12 C2 126.6(5) . . ?
N21 C13 C27 120.5(5) . . ?
N21 C13 P36 120.8(3) . . ?
C27 C13 P36 118.6(4) . . ?
C8 C15 H15 119.6 . . ?
C30 C15 C8 120.9(4) . . ?
C30 C15 H15 119.6 . . ?
C3 C16 C23 123.7(4) . . ?
F3 C16 C3 118.9(4) . . ?
F3 C16 C23 117.4(4) . . ?
C1 C18 H18 120.5 . . ?
C25 C18 C1 118.9(4) . . ?
C25 C18 H18 120.5 . . ?
C11 C19 C8 115.4(4) . . ?
C10 C19 C11 118.5(4) . . ?
C10 C19 C8 126.0(4) . . ?
N C20 H20 119.1 . . ?
N C20 C4 121.8(5) . . ?
C4 C20 H20 119.1 . . ?
C20 C4 H4 120.3 . . ?
C35 C4 C20 119.3(5) . . ?
C35 C4 H4 120.3 . . ?
N21 C22 H22 118.8 . . ?
N21 C22 C37 122.4(5) . . ?
C37 C22 H22 118.8 . . ?
C10 C23 C16 116.3(4) . . ?
C10 C23 H23 121.8 . . ?
C16 C23 H23 121.8 . . ?
C5 C25 C18 123.3(5) . . ?
F4 C25 C18 118.6(4) . . ?
F4 C25 C5 118.1(4) . . ?
C13 C27 H27 119.8 . . ?
C17 C27 C13 120.4(5) . . ?
C17 C27 H27 119.8 . . ?
C27 C17 H17 120.7 . . ?
C37 C17 C27 118.6(5) . . ?
C37 C17 H17 120.7 . . ?
N7 C29 H29 118.6 . . ?
N7 C29 C31 122.9(4) . . ?
C31 C29 H29 118.6 . . ?
C15 C30 H30 120.6 . . ?
C15 C30 C31 118.7(5) . . ?
C31 C30 H30 120.6 . . ?
C29 C31 C30 119.2(5) . . ?
C29 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C4 C35 H35 120.3 . . ?
C4 C35 C38 119.5(5) . . ?
C38 C35 H35 120.3 . . ?
C22 C37 H37 120.2 . . ?
C17 C37 C22 119.5(5) . . ?
C17 C37 H37 120.2 . . ?
C13 P36 S10 107.53(16) . . ?
C14 P36 C13 101.2(2) . . ?
C14 P36 S10 106.32(18) . . ?
O8 P36 C13 112.0(2) . . ?
O8 P36 C14 111.8(2) . . ?
O8 P36 S10 116.65(18) . . ?
N26 C14 P36 118.4(5) . . ?
C6 C14 P36 116.9(4) . . ?
C6 C14 N26 124.6(5) . . ?
C14 N26 C32 116.0(6) . . ?
C12 C38 H38 120.1 . . ?
C35 C38 C12 119.8(5) . . ?
C35 C38 H38 120.1 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C7 118.3(6) . . ?
C7 C33 H33 120.9 . . ?
N26 C32 H32 120.0 . . ?
C33 C32 N26 120.1(6) . . ?
C33 C32 H32 120.0 . . ?
C9 C5 H5 121.5 . . ?
C25 C5 C9 117.1(5) . . ?
C25 C5 H5 121.5 . . ?
C14 C6 H6 121.5 . . ?
C14 C6 C7 117.0(6) . . ?
C7 C6 H6 121.5 . . ?
P36 S10 Ir 99.54(6) . . ?
C33 C7 H7 118.0 . . ?
C6 C7 C33 123.9(7) . . ?
C6 C7 H7 118.0 . . ?

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 C1 C2 C9 -176.3(3) . . . . ?
Ir C1 C2 C12 5.8(5) . . . . ?
Ir C1 C18 C25 175.3(3) . . . . ?
Ir N C12 C2 -2.2(5) . . . . ?
Ir N C12 C38 178.9(4) . . . . ?
Ir N C20 C4 -178.3(3) . . . . ?
Ir N7 C8 C15 -179.9(3) . . . . ?
Ir N7 C8 C19 -1.8(5) . . . . ?
Ir N7 C29 C31 179.4(4) . . . . ?
Ir C11 C3 C16 179.3(3) . . . . ?
Ir C11 C19 C8 5.0(5) . . . . ?
Ir C11 C19 C10 -178.2(3) . . . . ?
Ir N21 C13 C27 178.3(4) . . . . ?
Ir N21 C13 P36 -4.3(5) . . . . ?
Ir N21 C22 C37 180.0(4) . . . . ?
C1 C2 C12 N -2.4(6) . . . . ?
C1 C2 C12 C38 176.5(5) . . . . ?
C1 C18 C25 C5 0.4(7) . . . . ?
C1 C18 C25 F4 -179.1(4) . . . . ?
N C12 C38 C35 -0.1(8) . . . . ?
N C20 C4 C35 -1.0(7) . . . . ?
N7 C8 C15 C30 1.2(7) . . . . ?
N7 C8 C19 C11 -2.1(5) . . . . ?
N7 C8 C19 C10 -178.6(4) . . . . ?
N7 C29 C31 C30 -0.7(8) . . . . ?
C11 C3 C16 C23 -1.8(7) . . . . ?
C11 C3 C16 F3 179.6(4) . . . . ?
N21 C13 C27 C17 2.5(8) . . . . ?
N21 C13 P36 C14 -122.0(4) . . . . ?
N21 C13 P36 O8 118.7(4) . . . . ?
N21 C13 P36 S10 -10.7(4) . . . . ?
N21 C22 C37 C17 1.0(8) . . . . ?
C3 C11 C19 C8 -176.4(4) . . . . ?
C3 C11 C19 C10 0.4(6) . . . . ?
C3 C16 C23 C10 1.3(7) . . . . ?
C8 N7 C29 C31 1.7(7) . . . . ?
C8 C15 C30 C31 -0.1(8) . . . . ?
C9 C2 C12 N 179.9(4) . . . . ?
C9 C2 C12 C38 -1.2(8) . . . . ?
C2 C1 C18 C25 -1.8(6) . . . . ?
C2 C9 C5 C25 -2.3(7) . . . . ?
C2 C12 C38 C35 -178.9(5) . . . . ?
C12 N C20 C4 1.7(7) . . . . ?
C13 N21 C22 C37 2.2(7) . . . . ?
C13 C27 C17 C37 0.7(9) . . . . ?
C13 P36 C14 N26 -127.8(4) . . . . ?
C13 P36 C14 C6 54.8(5) . . . . ?
C15 C8 C19 C11 175.9(4) . . . . ?
C15 C8 C19 C10 -0.6(7) . . . . ?
C15 C30 C31 C29 -0.1(8) . . . . ?
C18 C1 C2 C9 1.1(6) . . . . ?
C18 C1 C2 C12 -176.7(4) . . . . ?
C18 C25 C5 C9 1.6(7) . . . . ?
C19 C11 C3 C16 0.9(6) . . . . ?
C19 C8 C15 C30 -176.6(5) . . . . ?
C19 C10 C23 C16 0.1(7) . . . . ?
C20 N C12 C2 177.9(4) . . . . ?
C20 N C12 C38 -1.1(6) . . . . ?
C20 C4 C35 C38 -0.1(8) . . . . ?
C4 C35 C38 C12 0.7(8) . . . . ?
C22 N21 C13 C27 -3.9(7) . . . . ?
C22 N21 C13 P36 173.5(4) . . . . ?
C23 C10 C19 C11 -0.9(7) . . . . ?
C23 C10 C19 C8 175.5(4) . . . . ?
C27 C13 P36 C14 55.5(5) . . . . ?
C27 C13 P36 O8 -63.8(5) . . . . ?
C27 C13 P36 S10 166.8(4) . . . . ?
C27 C17 C37 C22 -2.5(9) . . . . ?
C29 N7 C8 C15 -1.9(6) . . . . ?
C29 N7 C8 C19 176.2(4) . . . . ?
P36 C13 C27 C17 -175.0(5) . . . . ?
P36 C14 N26 C32 -176.8(4) . . . . ?
P36 C14 C6 C7 176.6(5) . . . . ?
C14 N26 C32 C33 0.4(9) . . . . ?
C14 C6 C7 C33 0.1(11) . . . . ?
N26 C14 C6 C7 -0.5(10) . . . . ?
C32 C33 C7 C6 0.6(12) . . . . ?
C5 C9 C2 C1 0.9(7) . . . . ?
C5 C9 C2 C12 178.5(5) . . . . ?
F2 C9 C2 C1 -178.6(4) . . . . ?
F2 C9 C2 C12 -1.0(7) . . . . ?
F2 C9 C5 C25 177.3(4) . . . . ?
F4 C25 C5 C9 -178.9(4) . . . . ?
F1 C10 C19 C11 -179.3(4) . . . . ?
F1 C10 C19 C8 -2.9(7) . . . . ?
F1 C10 C23 C16 178.6(4) . . . . ?
F3 C16 C23 C10 179.9(4) . . . . ?
O8 P36 C14 N26 -8.4(5) . . . . ?
O8 P36 C14 C6 174.2(4) . . . . ?
C6 C14 N26 C32 0.3(9) . . . . ?
S10 P36 C14 N26 119.9(4) . . . . ?
S10 P36 C14 C6 -57.4(5) . . . . ?
C7 C33 C32 N26 -0.8(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
