# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_mo_mtpc1b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2011526'
loop_
_audit_author_name
_audit_author_address
'Mahesht B. Thoke'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.2
(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         'C36 H19 F10 Ir N7'
_chemical_formula_sum            'C36 H19 F10 Ir N7'
_chemical_formula_weight         931.78
_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 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   16.4301(9)
_cell_length_b                   14.0536(8)
_cell_length_c                   17.3659(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.178(3)
_cell_angle_gamma                90
_cell_volume                     3933.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8451.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            106411
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      229.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7449
_reflns_number_total             8695
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.091
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.063
_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)+(0.0433P)²+5.4797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: F4(0.75) F5(0.75) F6(0.75) F11(0.25) F12(0.25) F13(0.25)
 Fixed Uiso: H4(0.037) H4A(0.075) H6(0.058) H8(0.044) H10(0.075) H11(0.071)
 H13(0.051) H14(0.06) H15(0.057) H16(0.052) H21(0.053) H22(0.099) H23(0.135)
 H24(0.169) H26(0.067) H27(0.078) H30(0.049) H33(0.076) H35(0.05)
 Fixed X: H4(0.302107) H4A(0.630154) H6(0.616562) H8(0.238685) H10(0.201181)
 H11(0.342337) H13(0.463598) H14(0.413248) H15(0.308873) H16(0.257243)
 H21(0.246705) H22(0.160725) H23(0.043965) H24(0.01152) H26(0.622284)
 H27(0.674959) H30(0.523646) H33(0.502723) H35(0.377251)
 Fixed Y: H4(0.488242) H4A(0.395596) H6(0.531122) H8(0.492046) H10(0.359959)
 H11(0.366942) H13(0.675449) H14(0.817213) H15(0.898074) H16(0.831738)
 H21(0.49524) H22(0.476507) H23(0.569701) H24(0.680676) H26(0.492067)
 H27(0.645447) H30(0.708819) H33(0.195955) H35(0.308852)
 Fixed Z: H4(0.390007) H4A(0.039062) H6(0.241184) H8(0.20062) H10(-0.007404)
 H11(-0.005719) H13(0.121532) H14(0.064394) H15(0.112448) H16(0.216509)
 H21(0.487933) H22(0.574522) H23(0.568086) H24(0.471648) H26(0.503663)
 H27(0.511782) H30(0.308869) H33(0.443389) H35(0.241416)
;
_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 0.42438(2) 0.52877(2) 0.25111(2) 0.02743(5) Uani 1 1 d . . . . .
F1 F 0.0698(2) 0.4616(4) 0.0420(3) 0.139(2) Uani 1 1 d . . . . .
F2 F 0.09682(19) 0.4518(3) 0.1656(3) 0.0956(13) Uani 1 1 d . . . . .
F3 F 0.08885(19) 0.3290(2) 0.0962(2) 0.0857(10) Uani 1 1 d . . . . .
F4 F 0.6125(13) 0.8407(8) 0.3509(8) 0.153(5) Uani 0.75 1 d . . P A 1
F5 F 0.7195(4) 0.7913(7) 0.4237(12) 0.127(5) Uani 0.75 1 d . . P A 1
F6 F 0.6245(14) 0.8404(10) 0.4741(11) 0.159(6) Uani 0.75 1 d . . P A 1
F7 F 0.4787(2) 0.3615(2) -0.00580(17) 0.0748(9) Uani 1 1 d . . . . .
N1 N 0.34218(19) 0.46997(19) 0.16061(17) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.39110(18) 0.6673(2) 0.19976(17) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.33289(16) 0.5777(2) 0.31048(15) 0.0281(6) Uani 1 1 d . . . . .
N4 N 0.29403(18) 0.5427(2) 0.36595(17) 0.0307(6) Uani 1 1 d . . . . .
H4 H 0.302107 0.488242 0.390007 0.037 Uiso 1 1 calc R . . . .
N5 N 0.51328(17) 0.5756(2) 0.34235(17) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.5032(2) 0.4891(3) 0.1820(2) 0.0357(8) Uani 1 1 d . . . . .
F8 F 0.71610(19) 0.4789(3) 0.1549(2) 0.0908(12) Uani 1 1 d . . . . .
N6 N 0.24181(19) 0.6887(2) 0.32981(19) 0.0377(7) Uani 1 1 d . . . . .
F9 F 0.3993(2) 0.15660(19) 0.3204(2) 0.0860(11) Uani 1 1 d . . . . .
F10 F 0.5789(2) 0.3423(2) 0.49895(18) 0.0904(12) Uani 1 1 d . . . . .
C2 C 0.4646(3) 0.4419(3) 0.1121(2) 0.0396(8) Uani 1 1 d . . . . .
C3 C 0.5144(3) 0.4084(3) 0.0610(3) 0.0535(11) Uani 1 1 d . . . . .
C4 C 0.5981(3) 0.4191(4) 0.0742(3) 0.0624(13) Uani 1 1 d . . . . .
H4A H 0.630154 0.395596 0.039062 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6334(3) 0.4663(4) 0.1419(4) 0.0613(13) Uani 1 1 d . . . . .
C6 C 0.5890(3) 0.5003(3) 0.1955(3) 0.0480(10) Uani 1 1 d . . . . .
H6 H 0.616562 0.531122 0.241184 0.058 Uiso 1 1 calc R . . . .
C7 C 0.3741(2) 0.4334(3) 0.1000(2) 0.0392(8) Uani 1 1 d . . . . .
C8 C 0.2600(2) 0.4659(2) 0.1588(2) 0.0366(8) Uani 1 1 d . . . . .
H8 H 0.238685 0.492046 0.200620 0.044 Uiso 1 1 calc R . . . .
C9 C 0.2065(3) 0.4248(3) 0.0974(3) 0.0474(10) Uani 1 1 d . . . . .
C10 C 0.2372(3) 0.3878(4) 0.0353(3) 0.0625(13) Uani 1 1 d . . . . .
H10 H 0.201181 0.359959 -0.007404 0.075 Uiso 1 1 calc R . . . .
C11 C 0.3209(3) 0.3920(4) 0.0364(3) 0.0591(12) Uani 1 1 d . . . . .
H11 H 0.342337 0.366942 -0.005719 0.071 Uiso 1 1 calc R . . . .
C12 C 0.1156(3) 0.4177(3) 0.0990(3) 0.0608(13) Uani 1 1 d . . . . .
C13 C 0.4210(3) 0.7069(3) 0.1405(2) 0.0429(9) Uani 1 1 d . . . . .
H13 H 0.463598 0.675449 0.121532 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3916(3) 0.7920(3) 0.1063(3) 0.0503(10) Uani 1 1 d . . . . .
H14 H 0.413248 0.817213 0.064394 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3296(3) 0.8398(3) 0.1347(3) 0.0474(10) Uani 1 1 d . . . . .
H15 H 0.308873 0.898074 0.112448 0.057 Uiso 1 1 calc R . . . .
C16 C 0.2989(2) 0.8004(3) 0.1960(3) 0.0429(9) Uani 1 1 d . . . . .
H16 H 0.257243 0.831738 0.216509 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3303(2) 0.7138(2) 0.2272(2) 0.0317(7) Uani 1 1 d . . . . .
C18 C 0.3002(2) 0.6640(2) 0.2899(2) 0.0302(7) Uani 1 1 d . . . . .
C19 C 0.2401(2) 0.6111(3) 0.3755(2) 0.0337(7) Uani 1 1 d . . . . .
C20 C 0.1835(3) 0.6008(3) 0.4311(3) 0.0474(10) Uani 1 1 d . . . . .
C21 C 0.1998(3) 0.5344(3) 0.4849(2) 0.0443(9) Uani 1 1 d . . . . .
H21 H 0.246705 0.495240 0.487933 0.053 Uiso 1 1 calc R . . . .
C22 C 0.1486(5) 0.5232(4) 0.5353(4) 0.083(2) Uani 1 1 d . . . . .
H22 H 0.160725 0.476507 0.574522 0.099 Uiso 1 1 calc R . . . .
C23 C 0.0785(5) 0.5783(5) 0.5313(5) 0.113(3) Uani 1 1 d . . . . .
H23 H 0.043965 0.569701 0.568086 0.135 Uiso 1 1 calc R . . . .
C24 C 0.0599(5) 0.6438(5) 0.4753(6) 0.141(4) Uani 1 1 d . . . . .
H24 H 0.011520 0.680676 0.471648 0.169 Uiso 1 1 calc R . . . .
N7 N 0.1124(4) 0.6577(4) 0.4217(5) 0.122(3) Uani 1 1 d . . . . .
C25 C 0.5430(2) 0.5097(3) 0.3989(2) 0.0387(8) Uani 1 1 d . . . . .
C26 C 0.6031(3) 0.5363(3) 0.4637(3) 0.0562(12) Uani 1 1 d . . . . .
H26 H 0.622284 0.492067 0.503663 0.067 Uiso 1 1 calc R . . . .
C27 C 0.6339(3) 0.6273(4) 0.4687(3) 0.0649(14) Uani 1 1 d . . . . .
H27 H 0.674959 0.645447 0.511782 0.078 Uiso 1 1 calc R . . . .
C28 C 0.6046(3) 0.6922(3) 0.4102(3) 0.0517(10) Uani 1 1 d . . . . .
C29 C 0.6395(4) 0.7913(4) 0.4138(4) 0.0738(16) Uani 1 1 d . . . . .
C30 C 0.5441(2) 0.6644(3) 0.3483(2) 0.0410(8) Uani 1 1 d . . . . .
H30 H 0.523646 0.708819 0.308869 0.049 Uiso 1 1 calc R . . . .
C31 C 0.5068(2) 0.4154(3) 0.3819(2) 0.0395(8) Uani 1 1 d . . . . .
C32 C 0.5251(3) 0.3351(3) 0.4296(3) 0.0549(11) Uani 1 1 d . . . . .
C33 C 0.4899(3) 0.2489(3) 0.4102(3) 0.0635(13) Uani 1 1 d . . . . .
H33 H 0.502723 0.195955 0.443389 0.076 Uiso 1 1 calc R . . . .
C34 C 0.4346(3) 0.2424(3) 0.3400(3) 0.0553(11) Uani 1 1 d . . . . .
C35 C 0.4142(2) 0.3173(3) 0.2895(2) 0.0414(8) Uani 1 1 d . . . . .
H35 H 0.377251 0.308852 0.241416 0.050 Uiso 1 1 calc R . . . .
C36 C 0.4490(2) 0.4063(2) 0.31050(19) 0.0303(7) Uani 1 1 d . . . . .
F11 F 0.685(3) 0.810(2) 0.4819(19) 0.124(10) Uani 0.25 1 d . . P A 2
F12 F 0.5868(12) 0.8525(13) 0.408(4) 0.126(14) Uani 0.25 1 d . . P A 2
F13 F 0.685(4) 0.8035(19) 0.367(4) 0.139(13) Uani 0.25 1 d . . P A 2


_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 2.038(3) . ?
Ir1 N2 2.167(3) . ?
Ir1 N3 2.097(3) . ?
Ir1 N5 2.044(3) . ?
Ir1 C1 2.008(4) . ?
Ir1 C36 2.007(3) . ?
F1 C12 1.280(6) . ?
F2 C12 1.342(6) . ?
F3 C12 1.320(6) . ?
F4 C29 1.298(9) . ?
F5 C29 1.291(10) . ?
F6 C29 1.317(11) . ?
F7 C3 1.364(5) . ?
N1 C7 1.364(5) . ?
N1 C8 1.346(5) . ?
N2 C13 1.344(5) . ?
N2 C17 1.356(4) . ?
N3 N4 1.348(4) . ?
N3 C18 1.346(4) . ?
N4 H4 0.8700 . ?
N4 C19 1.339(4) . ?
N5 C25 1.369(5) . ?
N5 C30 1.343(5) . ?
C1 C2 1.420(6) . ?
C1 C6 1.393(6) . ?
F8 C5 1.346(6) . ?
N6 C18 1.334(4) . ?
N6 C19 1.352(5) . ?
F9 C34 1.353(5) . ?
F10 C32 1.353(5) . ?
C2 C3 1.399(5) . ?
C2 C7 1.466(6) . ?
C3 C4 1.358(7) . ?
C4 H4A 0.9400 . ?
C4 C5 1.375(8) . ?
C5 C6 1.375(6) . ?
C6 H6 0.9400 . ?
C7 C11 1.396(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.372(5) . ?
C9 C10 1.377(7) . ?
C9 C12 1.501(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.372(7) . ?
C11 H11 0.9400 . ?
C13 H13 0.9400 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9400 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9400 . ?
C16 C17 1.390(5) . ?
C17 C18 1.458(5) . ?
C19 C20 1.473(5) . ?
C20 C21 1.311(6) . ?
C20 N7 1.399(7) . ?
C21 H21 0.9400 . ?
C21 C22 1.335(6) . ?
C22 H22 0.9400 . ?
C22 C23 1.379(10) . ?
C23 H23 0.9400 . ?
C23 C24 1.332(11) . ?
C24 H24 0.9400 . ?
C24 N7 1.399(8) . ?
C25 C26 1.395(6) . ?
C25 C31 1.460(6) . ?
C26 H26 0.9400 . ?
C26 C27 1.373(7) . ?
C27 H27 0.9400 . ?
C27 C28 1.380(7) . ?
C28 C29 1.503(7) . ?
C28 C30 1.371(6) . ?
C29 F11 1.30(2) . ?
C29 F12 1.211(19) . ?
C29 F13 1.22(2) . ?
C30 H30 0.9400 . ?
C31 C32 1.397(6) . ?
C31 C36 1.414(5) . ?
C32 C33 1.356(7) . ?
C33 H33 0.9400 . ?
C33 C34 1.375(7) . ?
C34 C35 1.370(6) . ?
C35 H35 0.9400 . ?
C35 C36 1.394(5) . ?

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 N2 88.30(11) . . ?
N1 Ir1 N3 94.66(11) . . ?
N1 Ir1 N5 174.39(11) . . ?
N3 Ir1 N2 76.09(11) . . ?
N5 Ir1 N2 96.60(11) . . ?
N5 Ir1 N3 89.18(11) . . ?
C1 Ir1 N1 80.45(14) . . ?
C1 Ir1 N2 98.28(13) . . ?
C1 Ir1 N3 172.73(13) . . ?
C1 Ir1 N5 96.10(14) . . ?
C36 Ir1 N1 94.94(12) . . ?
C36 Ir1 N2 172.57(12) . . ?
C36 Ir1 N3 96.95(12) . . ?
C36 Ir1 N5 80.51(13) . . ?
C36 Ir1 C1 88.86(14) . . ?
C7 N1 Ir1 116.8(3) . . ?
C8 N1 Ir1 123.2(2) . . ?
C8 N1 C7 120.0(3) . . ?
C13 N2 Ir1 125.9(2) . . ?
C13 N2 C17 118.3(3) . . ?
C17 N2 Ir1 115.6(2) . . ?
N4 N3 Ir1 135.7(2) . . ?
C18 N3 Ir1 116.9(2) . . ?
C18 N3 N4 107.4(3) . . ?
N3 N4 H4 128.0 . . ?
C19 N4 N3 104.1(3) . . ?
C19 N4 H4 128.0 . . ?
C25 N5 Ir1 116.1(2) . . ?
C30 N5 Ir1 124.1(3) . . ?
C30 N5 C25 119.7(3) . . ?
C2 C1 Ir1 114.1(3) . . ?
C6 C1 Ir1 128.1(3) . . ?
C6 C1 C2 117.8(4) . . ?
C18 N6 C19 101.2(3) . . ?
C1 C2 C7 115.6(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 125.7(4) . . ?
F7 C3 C2 119.5(4) . . ?
C4 C3 F7 116.9(4) . . ?
C4 C3 C2 123.6(5) . . ?
C3 C4 H4A 121.9 . . ?
C3 C4 C5 116.3(4) . . ?
C5 C4 H4A 121.9 . . ?
F8 C5 C4 116.9(4) . . ?
F8 C5 C6 119.4(5) . . ?
C6 C5 C4 123.7(5) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C2 113.0(3) . . ?
N1 C7 C11 119.5(4) . . ?
C11 C7 C2 127.5(4) . . ?
N1 C8 H8 119.2 . . ?
N1 C8 C9 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 C12 120.2(4) . . ?
C10 C9 C12 120.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C7 C11 H11 120.0 . . ?
C10 C11 C7 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
F1 C12 F2 107.2(5) . . ?
F1 C12 F3 106.5(4) . . ?
F1 C12 C9 113.1(5) . . ?
F2 C12 C9 112.9(4) . . ?
F3 C12 F2 103.7(5) . . ?
F3 C12 C9 112.8(4) . . ?
N2 C13 H13 118.7 . . ?
N2 C13 C14 122.6(4) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
N2 C17 C16 121.8(3) . . ?
N2 C17 C18 114.3(3) . . ?
C16 C17 C18 123.9(3) . . ?
N3 C18 C17 117.1(3) . . ?
N6 C18 N3 112.7(3) . . ?
N6 C18 C17 130.2(3) . . ?
N4 C19 N6 114.6(3) . . ?
N4 C19 C20 121.9(3) . . ?
N6 C19 C20 123.5(3) . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 N7 122.7(4) . . ?
N7 C20 C19 119.2(4) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(5) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.9(6) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 N7 119.9(6) . . ?
N7 C24 H24 120.1 . . ?
C20 N7 C24 116.9(6) . . ?
N5 C25 C26 119.7(4) . . ?
N5 C25 C31 113.2(3) . . ?
C26 C25 C31 127.1(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.3(4) . . ?
C30 C28 C27 119.1(4) . . ?
C30 C28 C29 120.6(5) . . ?
F4 C29 F6 107.6(10) . . ?
F4 C29 C28 113.3(5) . . ?
F5 C29 F4 106.6(9) . . ?
F5 C29 F6 103.7(9) . . ?
F5 C29 C28 112.1(7) . . ?
F6 C29 C28 113.0(6) . . ?
F11 C29 C28 112.0(13) . . ?
F12 C29 C28 113.1(10) . . ?
F12 C29 F11 102(2) . . ?
F12 C29 F13 112(2) . . ?
F13 C29 C28 112.5(12) . . ?
F13 C29 F11 105(2) . . ?
N5 C30 C28 122.0(4) . . ?
N5 C30 H30 119.0 . . ?
C28 C30 H30 119.0 . . ?
C32 C31 C25 125.5(4) . . ?
C32 C31 C36 118.5(4) . . ?
C36 C31 C25 116.0(3) . . ?
F10 C32 C31 119.7(4) . . ?
F10 C32 C33 117.5(4) . . ?
C33 C32 C31 122.8(4) . . ?
C32 C33 H33 121.4 . . ?
C32 C33 C34 117.1(4) . . ?
C34 C33 H33 121.4 . . ?
F9 C34 C33 117.4(4) . . ?
F9 C34 C35 118.9(4) . . ?
C35 C34 C33 123.7(4) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 Ir1 114.0(3) . . ?
C35 C36 Ir1 127.1(3) . . ?
C35 C36 C31 118.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C7 C2 0.9(4) . . . . ?
Ir1 N1 C7 C11 179.9(3) . . . . ?
Ir1 N1 C8 C9 -179.1(3) . . . . ?
Ir1 N2 C13 C14 174.3(3) . . . . ?
Ir1 N2 C17 C16 -175.7(3) . . . . ?
Ir1 N2 C17 C18 2.8(4) . . . . ?
Ir1 N3 N4 C19 -178.2(2) . . . . ?
Ir1 N3 C18 N6 179.1(2) . . . . ?
Ir1 N3 C18 C17 1.3(4) . . . . ?
Ir1 N5 C25 C26 -179.2(3) . . . . ?
Ir1 N5 C25 C31 1.9(4) . . . . ?
Ir1 N5 C30 C28 -179.1(3) . . . . ?
Ir1 C1 C2 C3 -177.9(3) . . . . ?
Ir1 C1 C2 C7 2.5(4) . . . . ?
Ir1 C1 C6 C5 178.4(3) . . . . ?
F7 C3 C4 C5 -179.8(4) . . . . ?
N1 C7 C11 C10 -0.4(7) . . . . ?
N1 C8 C9 C10 -1.0(6) . . . . ?
N1 C8 C9 C12 177.3(4) . . . . ?
N2 C13 C14 C15 1.0(7) . . . . ?
N2 C17 C18 N3 -2.7(4) . . . . ?
N2 C17 C18 N6 179.9(3) . . . . ?
N3 N4 C19 N6 -0.2(4) . . . . ?
N3 N4 C19 C20 179.2(3) . . . . ?
N4 N3 C18 N6 0.7(4) . . . . ?
N4 N3 C18 C17 -177.1(3) . . . . ?
N4 C19 C20 C21 16.3(6) . . . . ?
N4 C19 C20 N7 -159.8(5) . . . . ?
N5 C25 C26 C27 -2.3(7) . . . . ?
N5 C25 C31 C32 -179.4(4) . . . . ?
N5 C25 C31 C36 1.1(5) . . . . ?
C1 C2 C3 F7 178.9(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C7 N1 -2.2(5) . . . . ?
C1 C2 C7 C11 179.0(4) . . . . ?
F8 C5 C6 C1 178.9(4) . . . . ?
N6 C19 C20 C21 -164.3(4) . . . . ?
N6 C19 C20 N7 19.6(7) . . . . ?
F9 C34 C35 C36 178.5(4) . . . . ?
F10 C32 C33 C34 179.3(5) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C7 C11 C10 178.4(5) . . . . ?
C3 C2 C7 N1 178.1(4) . . . . ?
C3 C2 C7 C11 -0.7(7) . . . . ?
C3 C4 C5 F8 -178.8(4) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C6 C1 C2 C7 -179.0(4) . . . . ?
C7 N1 C8 C9 0.7(5) . . . . ?
C7 C2 C3 F7 -1.4(6) . . . . ?
C7 C2 C3 C4 179.1(4) . . . . ?
C8 N1 C7 C2 -178.9(3) . . . . ?
C8 N1 C7 C11 0.0(6) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C8 C9 C12 F1 119.6(5) . . . . ?
C8 C9 C12 F2 -2.2(6) . . . . ?
C8 C9 C12 F3 -119.4(5) . . . . ?
C9 C10 C11 C7 0.0(8) . . . . ?
C10 C9 C12 F1 -62.1(6) . . . . ?
C10 C9 C12 F2 176.1(5) . . . . ?
C10 C9 C12 F3 58.9(7) . . . . ?
C12 C9 C10 C11 -177.6(5) . . . . ?
C13 N2 C17 C16 -0.2(5) . . . . ?
C13 N2 C17 C18 178.3(3) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 N2 0.9(6) . . . . ?
C15 C16 C17 C18 -177.5(4) . . . . ?
C16 C17 C18 N3 175.8(3) . . . . ?
C16 C17 C18 N6 -1.6(6) . . . . ?
C17 N2 C13 C14 -0.7(6) . . . . ?
C18 N3 N4 C19 -0.3(3) . . . . ?
C18 N6 C19 N4 0.7(4) . . . . ?
C18 N6 C19 C20 -178.7(4) . . . . ?
C19 N6 C18 N3 -0.8(4) . . . . ?
C19 N6 C18 C17 176.6(4) . . . . ?
C19 C20 C21 C22 -179.2(5) . . . . ?
C19 C20 N7 C24 178.8(7) . . . . ?
C20 C21 C22 C23 1.2(10) . . . . ?
C21 C20 N7 C24 2.9(10) . . . . ?
C21 C22 C23 C24 1.0(13) . . . . ?
C22 C23 C24 N7 -1.3(15) . . . . ?
C23 C24 N7 C20 -0.5(13) . . . . ?
N7 C20 C21 C22 -3.2(8) . . . . ?
C25 N5 C30 C28 -0.7(6) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
C25 C31 C32 F10 1.8(7) . . . . ?
C25 C31 C32 C33 -179.4(5) . . . . ?
C25 C31 C36 Ir1 -3.6(4) . . . . ?
C25 C31 C36 C35 177.9(3) . . . . ?
C26 C25 C31 C32 1.8(7) . . . . ?
C26 C25 C31 C36 -177.7(4) . . . . ?
C26 C27 C28 C29 -178.3(5) . . . . ?
C26 C27 C28 C30 0.7(8) . . . . ?
C27 C28 C29 F4 172.9(15) . . . . ?
C27 C28 C29 F5 52.2(13) . . . . ?
C27 C28 C29 F6 -64.5(15) . . . . ?
C27 C28 C29 F11 -12(3) . . . . ?
C27 C28 C29 F12 -127(4) . . . . ?
C27 C28 C29 F13 106(4) . . . . ?
C27 C28 C30 N5 -0.8(7) . . . . ?
C29 C28 C30 N5 178.1(5) . . . . ?
C30 N5 C25 C26 2.2(6) . . . . ?
C30 N5 C25 C31 -176.7(3) . . . . ?
C30 C28 C29 F4 -6.0(16) . . . . ?
C30 C28 C29 F5 -126.7(12) . . . . ?
C30 C28 C29 F6 116.6(14) . . . . ?
C30 C28 C29 F11 169(3) . . . . ?
C30 C28 C29 F12 54(4) . . . . ?
C30 C28 C29 F13 -73(4) . . . . ?
C31 C25 C26 C27 176.4(5) . . . . ?
C31 C32 C33 C34 0.5(8) . . . . ?
C32 C31 C36 Ir1 176.9(3) . . . . ?
C32 C31 C36 C35 -1.6(6) . . . . ?
C32 C33 C34 F9 180.0(5) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
C33 C34 C35 C36 -1.9(7) . . . . ?
C34 C35 C36 Ir1 -175.8(3) . . . . ?
C34 C35 C36 C31 2.5(6) . . . . ?
C36 C31 C32 F10 -178.6(4) . . . . ?
C36 C31 C32 C33 0.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.982 0.750 487.1 37.8 ?
2 -0.250 -0.417 0.250 487.1 37.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
