# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Ir3_a
_database_code_depnum_ccdc_archive 'CCDC 2032373'
loop_
_audit_author_name
_audit_author_address
'Hea Jung Park'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Ir3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 F4 Ir N4 O2'
_chemical_formula_weight         725.70

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   10.365(2)
_cell_length_b                   10.696(2)
_cell_length_c                   23.837(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.90(3)
_cell_angle_gamma                90
_cell_volume                     2610.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12883
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    5.178
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.306
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_T_max  0.211
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22582
_diffrn_reflns_av_unetI/netI     0.1283
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5944
_reflns_number_gt                4471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+85.6262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5944
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_ref         0.2305
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.76034(6) 0.52842(6) 0.32462(2) 0.0314(2) Uani 1 1 d . . . . .
N3 N 0.9458(11) 0.5167(11) 0.3719(5) 0.031(3) Uani 1 1 d . . . . .
F4 F 0.9349(12) 0.2297(11) 0.4948(5) 0.066(3) Uani 1 1 d . . . . .
F5 F 0.4928(12) 0.1864(12) 0.4275(6) 0.079(4) Uani 1 1 d . . . . .
C6 C 1.0446(17) 0.5901(16) 0.3618(7) 0.044(4) Uani 1 1 d . . . . .
H6 H 1.031037 0.648335 0.332524 0.052 Uiso 1 1 calc R U . . .
C7 C 1.1660(17) 0.5800(17) 0.3946(7) 0.045(4) Uani 1 1 d . . . . .
H7 H 1.233094 0.633083 0.387908 0.054 Uiso 1 1 calc R U . . .
C8 C 1.1886(16) 0.4922(16) 0.4368(6) 0.040(4) Uani 1 1 d . . . . .
C9 C 1.0818(16) 0.4173(15) 0.4471(6) 0.038(3) Uani 1 1 d . . . . .
H9 H 1.093630 0.357723 0.475843 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9612(16) 0.4321(14) 0.4148(6) 0.035(3) Uani 1 1 d . . . . .
C11 C 1.3238(18) 0.474(2) 0.4717(8) 0.058(5) Uani 1 1 d . . . . .
H11A H 1.346615 0.386635 0.471948 0.087 Uiso 1 1 calc R U . . .
H11B H 1.322762 0.501367 0.509967 0.087 Uiso 1 1 calc R U . . .
H11C H 1.386854 0.521262 0.455226 0.087 Uiso 1 1 calc R U . . .
C12 C 0.8405(14) 0.3641(14) 0.4194(6) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.8312(16) 0.2692(16) 0.4580(7) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.7139(19) 0.2077(18) 0.4620(8) 0.053(5) Uani 1 1 d . . . . .
H14 H 0.708237 0.144756 0.488407 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6076(19) 0.2464(17) 0.4244(8) 0.052(5) Uani 1 1 d . . . . .
C16 C 0.6120(16) 0.3390(16) 0.3853(8) 0.044(4) Uani 1 1 d . . . . .
H16 H 0.536767 0.360248 0.360593 0.053 Uiso 1 1 calc R U . . .
C17 C 0.7267(16) 0.4008(14) 0.3824(7) 0.037(4) Uani 1 1 d . . . . .
N18 N 0.5675(11) 0.5403(13) 0.2842(6) 0.037(3) Uani 1 1 d . . . . .
F19 F 0.3810(10) 0.8125(10) 0.3762(5) 0.059(3) Uani 1 1 d . . . . .
F20 F 0.7913(14) 0.8974(12) 0.4802(5) 0.080(4) Uani 1 1 d . . . . .
C21 C 0.5200(17) 0.4764(17) 0.2390(7) 0.045(4) Uani 1 1 d . . . . .
H21 H 0.573208 0.417754 0.225043 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3961(18) 0.4921(18) 0.2115(8) 0.052(5) Uani 1 1 d . . . . .
H22 H 0.365643 0.446982 0.178727 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3183(16) 0.5752(15) 0.2330(7) 0.041(4) Uani 1 1 d . . . . .
C24 C 0.1753(19) 0.5938(19) 0.2037(10) 0.066(6) Uani 1 1 d . . . . .
H24A H 0.126755 0.635827 0.229300 0.099 Uiso 1 1 calc R U . . .
H24B H 0.136360 0.513897 0.193682 0.099 Uiso 1 1 calc R U . . .
H24C H 0.174288 0.643381 0.170075 0.099 Uiso 1 1 calc R U . . .
C25 C 0.3641(16) 0.6401(14) 0.2820(7) 0.039(4) Uani 1 1 d . . . . .
H25 H 0.308698 0.693272 0.297920 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4948(16) 0.6259(13) 0.3080(6) 0.033(3) Uani 1 1 d . . . . .
C27 C 0.5597(16) 0.6942(14) 0.3568(6) 0.034(3) Uani 1 1 d . . . . .
C28 C 0.5132(18) 0.7850(15) 0.3874(7) 0.042(4) Uani 1 1 d . . . . .
C29 C 0.5877(19) 0.8522(17) 0.4305(7) 0.047(4) Uani 1 1 d . . . . .
H29 H 0.550225 0.909844 0.452335 0.056 Uiso 1 1 calc R U . . .
C30 C 0.719(2) 0.8293(18) 0.4393(7) 0.055(5) Uani 1 1 d . . . . .
C31 C 0.7734(19) 0.7369(16) 0.4114(6) 0.044(4) Uani 1 1 d . . . . .
H31 H 0.862445 0.721304 0.420642 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7000(17) 0.6657(14) 0.3698(6) 0.036(3) Uani 1 1 d . . . . .
N33 N 0.8117(13) 0.6340(11) 0.2552(5) 0.035(3) Uani 1 1 d . . . . .
N34 N 0.8491(16) 0.6318(16) 0.1674(6) 0.050(4) Uani 1 1 d . . . . .
O35 O 0.8178(11) 0.3852(10) 0.2694(5) 0.042(3) Uani 1 1 d . . . . .
O36 O 0.8914(14) 0.3563(13) 0.1864(6) 0.060(4) Uani 1 1 d . . . . .
C37 C 0.8533(15) 0.4248(14) 0.2229(7) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.8386(15) 0.5621(15) 0.2132(6) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.866(3) 0.586(2) 0.1110(8) 0.076(7) Uani 1 1 d . . . . .
H39A H 0.877479 0.655941 0.086871 0.114 Uiso 1 1 calc R U . . .
H39B H 0.790472 0.539334 0.094827 0.114 Uiso 1 1 calc R U . . .
H39C H 0.941912 0.533328 0.114282 0.114 Uiso 1 1 calc R U . . .
C40 C 0.831(2) 0.7528(18) 0.1821(8) 0.058(5) Uani 1 1 d . . . . .
H40 H 0.834150 0.822397 0.158920 0.070 Uiso 1 1 calc R U . . .
C41 C 0.809(2) 0.7534(17) 0.2357(8) 0.052(5) Uani 1 1 d . . . . .
H41 H 0.793984 0.824203 0.256409 0.062 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
Ir1 C32 1.979(16) . ?
Ir1 C17 2.007(14) . ?
Ir1 N3 2.075(12) . ?
Ir1 N18 2.084(12) . ?
Ir1 N33 2.137(13) . ?
Ir1 O35 2.162(11) . ?
N3 C6 1.34(2) . ?
N3 C10 1.356(18) . ?
F4 C13 1.346(19) . ?
F5 C15 1.36(2) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.42(2) . ?
C8 C11 1.53(2) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 C12 1.47(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.38(2) . ?
C12 C17 1.41(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
N18 C21 1.31(2) . ?
N18 C26 1.363(18) . ?
F19 C28 1.39(2) . ?
F20 C30 1.35(2) . ?
C21 C22 1.36(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9300 . ?
C23 C25 1.38(2) . ?
C23 C24 1.55(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.41(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.45(2) . ?
C27 C28 1.35(2) . ?
C27 C32 1.47(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.36(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.36(3) . ?
C31 C32 1.38(2) . ?
C31 H31 0.9300 . ?
N33 C38 1.326(19) . ?
N33 C41 1.36(2) . ?
N34 C38 1.34(2) . ?
N34 C40 1.36(2) . ?
N34 C39 1.47(2) . ?
O35 C37 1.293(19) . ?
O36 C37 1.248(18) . ?
C37 C38 1.49(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.33(3) . ?
C40 H40 0.9300 . ?
C41 H41 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
C32 Ir1 C17 91.6(6) . . ?
C32 Ir1 N3 95.4(6) . . ?
C17 Ir1 N3 80.3(6) . . ?
C32 Ir1 N18 81.1(6) . . ?
C17 Ir1 N18 95.9(6) . . ?
N3 Ir1 N18 174.7(5) . . ?
C32 Ir1 N33 99.6(5) . . ?
C17 Ir1 N33 168.7(5) . . ?
N3 Ir1 N33 97.5(5) . . ?
N18 Ir1 N33 86.9(5) . . ?
C32 Ir1 O35 175.5(5) . . ?
C17 Ir1 O35 91.7(5) . . ?
N3 Ir1 O35 88.2(5) . . ?
N18 Ir1 O35 95.6(5) . . ?
N33 Ir1 O35 77.2(4) . . ?
C6 N3 C10 121.4(14) . . ?
C6 N3 Ir1 122.4(11) . . ?
C10 N3 Ir1 116.2(10) . . ?
N3 C6 C7 120.6(16) . . ?
N3 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.4(16) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 117.7(16) . . ?
C7 C8 C11 121.8(16) . . ?
C9 C8 C11 120.5(15) . . ?
C10 C9 C8 120.4(15) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N3 C10 C9 119.4(15) . . ?
N3 C10 C12 112.7(13) . . ?
C9 C10 C12 127.9(14) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.7(14) . . ?
C13 C12 C10 124.2(14) . . ?
C17 C12 C10 117.0(13) . . ?
F4 C13 C12 122.2(15) . . ?
F4 C13 C14 115.0(14) . . ?
C12 C13 C14 122.8(16) . . ?
C15 C14 C13 115.6(16) . . ?
C15 C14 H14 122.2 . . ?
C13 C14 H14 122.2 . . ?
C16 C15 F5 120.0(18) . . ?
C16 C15 C14 123.8(17) . . ?
F5 C15 C14 116.2(16) . . ?
C15 C16 C17 120.4(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 118.7(14) . . ?
C16 C17 Ir1 127.4(13) . . ?
C12 C17 Ir1 113.6(11) . . ?
C21 N18 C26 122.1(14) . . ?
C21 N18 Ir1 124.1(11) . . ?
C26 N18 Ir1 113.7(11) . . ?
N18 C21 C22 122.8(16) . . ?
N18 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C23 C22 C21 118.2(16) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C25 120.3(16) . . ?
C22 C23 C24 119.9(16) . . ?
C25 C23 C24 119.8(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 120.0(15) . . ?
C23 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N18 C26 C25 116.5(14) . . ?
N18 C26 C27 117.0(14) . . ?
C25 C26 C27 126.4(14) . . ?
C28 C27 C26 129.6(15) . . ?
C28 C27 C32 117.4(15) . . ?
C26 C27 C32 112.6(13) . . ?
C27 C28 F19 118.3(15) . . ?
C27 C28 C29 124.7(17) . . ?
F19 C28 C29 116.9(15) . . ?
C30 C29 C28 116.6(16) . . ?
C30 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
F20 C30 C31 121(2) . . ?
F20 C30 C29 116.4(18) . . ?
C31 C30 C29 122.3(17) . . ?
C30 C31 C32 121.7(18) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 117.0(15) . . ?
C31 C32 Ir1 127.9(14) . . ?
C27 C32 Ir1 115.1(11) . . ?
C38 N33 C41 106.4(14) . . ?
C38 N33 Ir1 112.7(10) . . ?
C41 N33 Ir1 140.1(12) . . ?
C38 N34 C40 106.8(14) . . ?
C38 N34 C39 126.8(18) . . ?
C40 N34 C39 126.3(17) . . ?
C37 O35 Ir1 115.6(9) . . ?
O36 C37 O35 124.7(15) . . ?
O36 C37 C38 120.5(16) . . ?
O35 C37 C38 114.8(13) . . ?
N33 C38 N34 110.3(15) . . ?
N33 C38 C37 118.9(14) . . ?
N34 C38 C37 130.9(15) . . ?
N34 C39 H39A 109.5 . . ?
N34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N34 107.5(16) . . ?
C41 C40 H40 126.2 . . ?
N34 C40 H40 126.2 . . ?
C40 C41 N33 109.1(17) . . ?
C40 C41 H41 125.5 . . ?
N33 C41 H41 125.5 . . ?

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
C10 N3 C6 C7 1(2) . . . . ?
Ir1 N3 C6 C7 179.4(12) . . . . ?
N3 C6 C7 C8 2(3) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C6 C7 C8 C11 176.6(16) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C11 C8 C9 C10 -178.5(15) . . . . ?
C6 N3 C10 C9 -3(2) . . . . ?
Ir1 N3 C10 C9 178.6(11) . . . . ?
C6 N3 C10 C12 178.4(14) . . . . ?
Ir1 N3 C10 C12 -0.1(16) . . . . ?
C8 C9 C10 N3 2(2) . . . . ?
C8 C9 C10 C12 -179.7(15) . . . . ?
N3 C10 C12 C13 177.2(15) . . . . ?
C9 C10 C12 C13 -1(3) . . . . ?
N3 C10 C12 C17 -4.1(19) . . . . ?
C9 C10 C12 C17 177.4(15) . . . . ?
C17 C12 C13 F4 -179.6(15) . . . . ?
C10 C12 C13 F4 -1(3) . . . . ?
C17 C12 C13 C14 0(3) . . . . ?
C10 C12 C13 C14 178.8(17) . . . . ?
F4 C13 C14 C15 -179.5(17) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C13 C14 C15 F5 179.4(17) . . . . ?
F5 C15 C16 C17 179.2(17) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C12 2(3) . . . . ?
C15 C16 C17 Ir1 174.2(13) . . . . ?
C13 C12 C17 C16 -1(2) . . . . ?
C10 C12 C17 C16 179.8(15) . . . . ?
C13 C12 C17 Ir1 -174.8(12) . . . . ?
C10 C12 C17 Ir1 6.3(18) . . . . ?
C26 N18 C21 C22 2(3) . . . . ?
Ir1 N18 C21 C22 -175.7(14) . . . . ?
N18 C21 C22 C23 -2(3) . . . . ?
C21 C22 C23 C25 -1(3) . . . . ?
C21 C22 C23 C24 -178.6(18) . . . . ?
C22 C23 C25 C26 4(3) . . . . ?
C24 C23 C25 C26 -178.4(16) . . . . ?
C21 N18 C26 C25 1(2) . . . . ?
Ir1 N18 C26 C25 178.9(11) . . . . ?
C21 N18 C26 C27 -177.8(15) . . . . ?
Ir1 N18 C26 C27 -0.4(17) . . . . ?
C23 C25 C26 N18 -4(2) . . . . ?
C23 C25 C26 C27 175.1(15) . . . . ?
N18 C26 C27 C28 178.1(15) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
N18 C26 C27 C32 4.9(19) . . . . ?
C25 C26 C27 C32 -174.3(14) . . . . ?
C26 C27 C28 F19 8(2) . . . . ?
C32 C27 C28 F19 -179.5(13) . . . . ?
C26 C27 C28 C29 -173.9(16) . . . . ?
C32 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 5(3) . . . . ?
F19 C28 C29 C30 -176.6(16) . . . . ?
C28 C29 C30 F20 178.2(16) . . . . ?
C28 C29 C30 C31 -6(3) . . . . ?
F20 C30 C31 C32 179.4(16) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C30 C31 C32 C27 0(2) . . . . ?
C30 C31 C32 Ir1 179.9(13) . . . . ?
C28 C27 C32 C31 -2(2) . . . . ?
C26 C27 C32 C31 172.6(13) . . . . ?
C28 C27 C32 Ir1 178.5(11) . . . . ?
C26 C27 C32 Ir1 -7.3(16) . . . . ?
Ir1 O35 C37 O36 178.9(13) . . . . ?
Ir1 O35 C37 C38 -4.5(17) . . . . ?
C41 N33 C38 N34 -2(2) . . . . ?
Ir1 N33 C38 N34 169.9(11) . . . . ?
C41 N33 C38 C37 177.7(15) . . . . ?
Ir1 N33 C38 C37 -10.6(18) . . . . ?
C40 N34 C38 N33 2(2) . . . . ?
C39 N34 C38 N33 -174.0(18) . . . . ?
C40 N34 C38 C37 -177.8(18) . . . . ?
C39 N34 C38 C37 7(3) . . . . ?
O36 C37 C38 N33 -172.8(15) . . . . ?
O35 C37 C38 N33 10(2) . . . . ?
O36 C37 C38 N34 7(3) . . . . ?
O35 C37 C38 N34 -170.2(17) . . . . ?
C38 N34 C40 C41 -1(2) . . . . ?
C39 N34 C40 C41 175(2) . . . . ?
N34 C40 C41 N33 0(2) . . . . ?
C38 N33 C41 C40 1(2) . . . . ?
Ir1 N33 C41 C40 -166.7(15) . . . . ?

_refine_diff_density_max         4.262
_refine_diff_density_min         -5.326
_refine_diff_density_rms         0.276

