# 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_1_A
_database_code_depnum_ccdc_archive 'CCDC 2030785'
loop_
_audit_author_name
_audit_author_address
'Ken S. M. YIU'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H38 F6 Ir N7 O'
_chemical_formula_weight         975.00

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.6904(3)
_cell_length_b                   13.1740(3)
_cell_length_c                   13.7421(3)
_cell_angle_alpha                112.8180(10)
_cell_angle_beta                 99.5400(10)
_cell_angle_gamma                108.3300(10)
_cell_volume                     1898.43(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      32.03

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.592
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40907
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         32.075
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13213
_reflns_number_gt                12231
_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       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0163P)²+0.5207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13213
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0483
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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 0.25393(2) 0.36749(2) 0.61293(2) 0.01377(2) Uani 1 1 d . . . . .
F1 F 0.3629(2) -0.06892(17) 0.27527(15) 0.0668(6) Uani 1 1 d . . . . .
F2 F 0.20810(18) -0.06553(19) 0.19299(14) 0.0807(7) Uani 1 1 d . . . . .
F3 F 0.37508(19) 0.07174(16) 0.23156(14) 0.0648(5) Uani 1 1 d . . . . .
F4 F 0.38746(16) 0.85543(13) 0.53109(14) 0.0589(5) Uani 1 1 d . . . . .
F5 F 0.22539(13) 0.74839(14) 0.39546(14) 0.0488(4) Uani 1 1 d . . . . .
F6 F 0.38525(18) 0.74340(18) 0.37065(18) 0.0668(5) Uani 1 1 d . . . . .
N1 N 0.24661(12) 0.25900(13) 0.69990(12) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.27955(12) 0.21907(13) 0.50609(12) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.28145(14) 0.17543(14) 0.40032(13) 0.0207(3) Uani 1 1 d . . . . .
N4 N 0.53273(12) 0.48839(14) 0.75345(13) 0.0203(3) Uani 1 1 d . . . . .
N5 N 0.47392(12) 0.55113(13) 0.64188(13) 0.0186(3) Uani 1 1 d . . . . .
N6 N 0.07624(12) 0.37899(14) 0.45938(12) 0.0194(3) Uani 1 1 d . . . . .
N7 N -0.01646(13) 0.20882(15) 0.45469(13) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.23372(14) 0.49871(16) 0.74307(14) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.26080(16) 0.61866(16) 0.76267(16) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.282777 0.640508 0.708370 0.026 Uiso 1 1 calc R U . . .
C3 C 0.25689(17) 0.70705(17) 0.85819(17) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.273674 0.785751 0.865623 0.032 Uiso 1 1 calc R U . . .
C4 C 0.22912(17) 0.68245(18) 0.94206(17) 0.0273(4) Uani 1 1 d . . . . .
H4 H 0.229122 0.743205 1.008203 0.033 Uiso 1 1 calc R U . . .
C5 C 0.20115(15) 0.56455(18) 0.92521(15) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.19980(14) 0.47455(16) 0.82666(14) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.15038(15) 0.35234(17) 0.82568(14) 0.0187(3) Uani 1 1 d . . . . .
C8 C 0.13537(15) 0.38683(18) 0.94035(15) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.08509(17) 0.3123(2) 0.98399(17) 0.0272(4) Uani 1 1 d . . . . .
H9 H 0.062644 0.227430 0.944817 0.033 Uiso 1 1 calc R U . . .
C10 C 0.06797(19) 0.3644(2) 1.08705(18) 0.0328(5) Uani 1 1 d . . . . .
H10 H 0.034551 0.314793 1.118620 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0995(2) 0.4880(2) 1.14304(17) 0.0354(5) Uani 1 1 d . . . . .
H11 H 0.088632 0.522260 1.213377 0.042 Uiso 1 1 calc R U . . .
C12 C 0.14672(18) 0.5626(2) 1.09844(16) 0.0312(4) Uani 1 1 d . . . . .
H12 H 0.167174 0.647129 1.136921 0.037 Uiso 1 1 calc R U . . .
C13 C 0.16359(15) 0.51075(19) 0.99545(15) 0.0238(4) Uani 1 1 d . . . . .
C14 C 0.02503(15) 0.27291(18) 0.73797(16) 0.0234(4) Uani 1 1 d . . . . .
H14A H -0.004725 0.193013 0.734722 0.035 Uiso 1 1 calc R U . . .
H14B H 0.028278 0.263589 0.664369 0.035 Uiso 1 1 calc R U . . .
H14C H -0.027457 0.312048 0.759531 0.035 Uiso 1 1 calc R U . . .
C15 C 0.22456(14) 0.28118(16) 0.79782(14) 0.0172(3) Uani 1 1 d . . . . .
C16 C 0.26338(15) 0.23495(17) 0.86417(15) 0.0205(3) Uani 1 1 d . . . . .
H16 H 0.250157 0.254964 0.933955 0.025 Uiso 1 1 calc R U . . .
C17 C 0.32152(15) 0.15962(17) 0.83144(15) 0.0196(3) Uani 1 1 d . . . . .
C18 C 0.33266(15) 0.12797(16) 0.72576(15) 0.0195(3) Uani 1 1 d . . . . .
H18 H 0.366101 0.072236 0.696867 0.023 Uiso 1 1 calc R U . . .
C19 C 0.29447(14) 0.17850(15) 0.66251(14) 0.0168(3) Uani 1 1 d . . . . .
C20 C 0.30333(15) 0.15075(15) 0.55205(14) 0.0176(3) Uani 1 1 d . . . . .
C21 C 0.32265(17) 0.05901(17) 0.47406(16) 0.0233(4) Uani 1 1 d . . . . .
H21 H 0.341691 -0.002159 0.482089 0.028 Uiso 1 1 calc R U . . .
C22 C 0.30733(17) 0.07878(17) 0.38226(16) 0.0243(4) Uani 1 1 d . . . . .
C23 C 0.36934(18) 0.11842(19) 0.91162(16) 0.0261(4) Uani 1 1 d . . . . .
C24 C 0.4348(2) 0.0421(2) 0.8643(2) 0.0388(5) Uani 1 1 d . . . . .
H24A H 0.466212 0.019787 0.919204 0.058 Uiso 1 1 calc R U . . .
H24B H 0.499608 0.088820 0.847697 0.058 Uiso 1 1 calc R U . . .
H24C H 0.380634 -0.031524 0.795505 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2671(2) 0.0432(2) 0.9356(2) 0.0381(5) Uani 1 1 d . . . . .
H25A H 0.297400 0.014463 0.985244 0.057 Uiso 1 1 calc R U . . .
H25B H 0.210388 -0.026462 0.865263 0.057 Uiso 1 1 calc R U . . .
H25C H 0.228223 0.093515 0.971703 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4530(2) 0.2305(2) 1.0216(2) 0.0425(6) Uani 1 1 d . . . . .
H26A H 0.483564 0.205109 1.074212 0.064 Uiso 1 1 calc R U . . .
H26B H 0.410493 0.278426 1.053634 0.064 Uiso 1 1 calc R U . . .
H26C H 0.518448 0.279673 1.007494 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3136(2) 0.0053(2) 0.27130(19) 0.0363(5) Uani 1 1 d . . . . .
C28 C 0.43375(14) 0.47106(15) 0.68247(14) 0.0171(3) Uani 1 1 d . . . . .
C29 C 0.53836(17) 0.4318(2) 0.82535(18) 0.0292(4) Uani 1 1 d . . . . .
H29A H 0.608589 0.484949 0.891803 0.044 Uiso 1 1 calc R U . . .
H29B H 0.542135 0.354023 0.784485 0.044 Uiso 1 1 calc R U . . .
H29C H 0.468125 0.418216 0.848162 0.044 Uiso 1 1 calc R U . . .
C30 C 0.63191(16) 0.57508(18) 0.75542(17) 0.0255(4) Uani 1 1 d . . . . .
H30 H 0.711057 0.601086 0.798083 0.031 Uiso 1 1 calc R U . . .
C31 C 0.59481(15) 0.61505(17) 0.68576(16) 0.0230(4) Uani 1 1 d . . . . .
H31 H 0.641912 0.674783 0.670006 0.028 Uiso 1 1 calc R U . . .
C32 C 0.27753(14) 0.47292(15) 0.54279(14) 0.0167(3) Uani 1 1 d . . . . .
C33 C 0.38897(14) 0.55952(16) 0.56828(14) 0.0179(3) Uani 1 1 d . . . . .
C34 C 0.40681(16) 0.64660(16) 0.53322(15) 0.0213(3) Uani 1 1 d . . . . .
H34 H 0.483588 0.704305 0.550247 0.026 Uiso 1 1 calc R U . . .
C35 C 0.30701(16) 0.64657(17) 0.47136(15) 0.0219(3) Uani 1 1 d . . . . .
C36 C 0.19340(16) 0.56136(17) 0.44284(15) 0.0218(3) Uani 1 1 d . . . . .
H36 H 0.126919 0.563024 0.401080 0.026 Uiso 1 1 calc R U . . .
C37 C 0.18156(14) 0.47408(16) 0.47803(14) 0.0180(3) Uani 1 1 d . . . . .
C38 C -0.03488(16) 0.32845(19) 0.38258(16) 0.0256(4) Uani 1 1 d . . . . .
H38 H -0.064207 0.361871 0.340151 0.031 Uiso 1 1 calc R U . . .
C39 C -0.09264(16) 0.2226(2) 0.38036(17) 0.0289(4) Uani 1 1 d . . . . .
H39 H -0.171594 0.166881 0.335921 0.035 Uiso 1 1 calc R U . . .
C40 C -0.03962(18) 0.09694(18) 0.46083(18) 0.0307(4) Uani 1 1 d . . . . .
H40A H 0.030462 0.105237 0.511356 0.046 Uiso 1 1 calc R U . . .
H40B H -0.059486 0.030621 0.386150 0.046 Uiso 1 1 calc R U . . .
H40C H -0.105515 0.079278 0.489140 0.046 Uiso 1 1 calc R U . . .
C41 C 0.08895(14) 0.30594(15) 0.50576(14) 0.0173(3) Uani 1 1 d . . . . .
C42 C 0.32511(19) 0.7465(2) 0.44193(19) 0.0316(4) Uani 1 1 d . . . . .
C43 C 0.0681(4) 0.1054(4) 0.1543(4) 0.0982(15) Uani 0.75 1 d . . P A 1
H43A H 0.005929 0.109640 0.105231 0.147 Uiso 0.75 1 calc R U P A 1
H43B H 0.033788 0.037575 0.169401 0.147 Uiso 0.75 1 calc R U P A 1
H43C H 0.126366 0.093269 0.117735 0.147 Uiso 0.75 1 calc R U P A 1
O1 O 0.1191(3) 0.2067(4) 0.2486(3) 0.0808(11) Uani 0.75 1 d . . P A 1
H1 H 0.167200 0.198530 0.293790 0.097 Uiso 0.75 1 d . U P B 1
C43A C 0.0681(4) 0.1054(4) 0.1543(4) 0.0982(15) Uani 0.25 1 d . . P C 2
H43D H -0.005497 0.068114 0.092438 0.147 Uiso 0.25 1 calc R U P C 2
H43E H 0.123173 0.072562 0.127888 0.147 Uiso 0.25 1 calc R U P C 2
H43F H 0.102568 0.193303 0.182201 0.147 Uiso 0.25 1 calc R U P C 2
O1A O 0.0461(8) 0.0811(12) 0.2373(8) 0.078(3) Uani 0.25 1 d . . P C 2
H1A H 0.110630 0.102380 0.282140 0.093 Uiso 0.25 1 d . U P D 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 C32 1.9545(17) . ?
Ir1 C41 2.0478(17) . ?
Ir1 C1 2.0702(16) . ?
Ir1 C28 2.0712(16) . ?
Ir1 N2 2.1014(14) . ?
Ir1 N1 2.1813(15) . ?
F1 C27 1.329(3) . ?
F2 C27 1.334(3) . ?
F3 C27 1.325(3) . ?
F4 C42 1.337(3) . ?
F5 C42 1.332(2) . ?
F6 C42 1.334(3) . ?
N1 C19 1.358(2) . ?
N1 C15 1.359(2) . ?
N2 N3 1.348(2) . ?
N2 C20 1.360(2) . ?
N3 C22 1.355(2) . ?
N4 C28 1.350(2) . ?
N4 C30 1.396(2) . ?
N4 C29 1.456(3) . ?
N5 C28 1.377(2) . ?
N5 C31 1.383(2) . ?
N5 C33 1.413(2) . ?
N6 C41 1.378(2) . ?
N6 C38 1.385(2) . ?
N6 C37 1.416(2) . ?
N7 C41 1.355(2) . ?
N7 C39 1.392(2) . ?
N7 C40 1.448(3) . ?
C1 C6 1.403(2) . ?
C1 C2 1.409(2) . ?
C2 C3 1.398(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(2) . ?
C5 C13 1.460(3) . ?
C6 C7 1.527(3) . ?
C7 C15 1.519(2) . ?
C7 C8 1.525(2) . ?
C7 C14 1.555(2) . ?
C8 C9 1.386(3) . ?
C8 C13 1.397(3) . ?
C9 C10 1.402(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.384(2) . ?
C16 C17 1.399(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 C23 1.525(3) . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.450(2) . ?
C20 C21 1.392(2) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.487(3) . ?
C23 C24 1.524(3) . ?
C23 C26 1.531(3) . ?
C23 C25 1.537(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.346(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.391(2) . ?
C32 C37 1.392(2) . ?
C33 C34 1.379(2) . ?
C34 C35 1.403(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 C42 1.485(3) . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C38 C39 1.341(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 O1 1.310(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1 H1 0.8585 . ?
C43A O1A 1.347(10) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
O1A H1A 0.8264 . ?

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 C41 77.21(7) . . ?
C32 Ir1 C1 88.54(7) . . ?
C41 Ir1 C1 94.30(6) . . ?
C32 Ir1 C28 77.96(7) . . ?
C41 Ir1 C28 154.96(7) . . ?
C1 Ir1 C28 88.27(6) . . ?
C32 Ir1 N2 103.75(6) . . ?
C41 Ir1 N2 91.94(6) . . ?
C1 Ir1 N2 167.19(6) . . ?
C28 Ir1 N2 90.79(6) . . ?
C32 Ir1 N1 174.24(6) . . ?
C41 Ir1 N1 108.53(6) . . ?
C1 Ir1 N1 91.34(6) . . ?
C28 Ir1 N1 96.28(6) . . ?
N2 Ir1 N1 76.06(5) . . ?
C19 N1 C15 118.07(15) . . ?
C19 N1 Ir1 113.18(11) . . ?
C15 N1 Ir1 127.06(12) . . ?
N3 N2 C20 110.05(14) . . ?
N3 N2 Ir1 134.77(12) . . ?
C20 N2 Ir1 115.15(11) . . ?
N2 N3 C22 105.14(15) . . ?
C28 N4 C30 111.24(16) . . ?
C28 N4 C29 125.82(16) . . ?
C30 N4 C29 122.83(15) . . ?
C28 N5 C31 112.09(15) . . ?
C28 N5 C33 117.36(14) . . ?
C31 N5 C33 130.48(16) . . ?
C41 N6 C38 111.68(16) . . ?
C41 N6 C37 115.75(14) . . ?
C38 N6 C37 130.80(16) . . ?
C41 N7 C39 110.78(16) . . ?
C41 N7 C40 124.33(16) . . ?
C39 N7 C40 123.98(16) . . ?
C6 C1 C2 114.20(15) . . ?
C6 C1 Ir1 119.96(12) . . ?
C2 C1 Ir1 125.62(13) . . ?
C3 C2 C1 123.14(18) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 121.44(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 116.97(17) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 121.35(18) . . ?
C4 C5 C13 129.41(17) . . ?
C6 C5 C13 109.14(17) . . ?
C1 C6 C5 122.72(17) . . ?
C1 C6 C7 128.06(15) . . ?
C5 C6 C7 109.13(16) . . ?
C15 C7 C8 116.03(15) . . ?
C15 C7 C6 113.76(14) . . ?
C8 C7 C6 102.65(14) . . ?
C15 C7 C14 107.76(14) . . ?
C8 C7 C14 106.62(14) . . ?
C6 C7 C14 109.70(14) . . ?
C9 C8 C13 120.64(17) . . ?
C9 C8 C7 129.11(18) . . ?
C13 C8 C7 109.55(17) . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 121.27(19) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 118.5(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C8 C13 C12 120.4(2) . . ?
C8 C13 C5 109.27(16) . . ?
C12 C13 C5 130.2(2) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 120.67(15) . . ?
N1 C15 C7 116.36(15) . . ?
C16 C15 C7 122.88(15) . . ?
C15 C16 C17 121.90(16) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 116.50(16) . . ?
C18 C17 C23 124.14(16) . . ?
C16 C17 C23 119.36(16) . . ?
C17 C18 C19 119.66(16) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N1 C19 C18 122.63(15) . . ?
N1 C19 C20 114.25(15) . . ?
C18 C19 C20 123.12(15) . . ?
N2 C20 C21 109.08(15) . . ?
N2 C20 C19 117.33(14) . . ?
C21 C20 C19 133.34(17) . . ?
C22 C21 C20 102.92(16) . . ?
C22 C21 H21 128.5 . . ?
C20 C21 H21 128.5 . . ?
N3 C22 C21 112.81(16) . . ?
N3 C22 C27 120.05(18) . . ?
C21 C22 C27 127.12(18) . . ?
C24 C23 C17 112.08(16) . . ?
C24 C23 C26 109.23(18) . . ?
C17 C23 C26 108.72(18) . . ?
C24 C23 C25 108.77(19) . . ?
C17 C23 C25 109.40(16) . . ?
C26 C23 C25 108.57(19) . . ?
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 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F3 C27 F1 106.7(2) . . ?
F3 C27 F2 106.1(2) . . ?
F1 C27 F2 105.6(2) . . ?
F3 C27 C22 113.31(19) . . ?
F1 C27 C22 111.6(2) . . ?
F2 C27 C22 112.97(19) . . ?
N4 C28 N5 103.45(14) . . ?
N4 C28 Ir1 143.20(14) . . ?
N5 C28 Ir1 113.30(11) . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N4 107.45(16) . . ?
C31 C30 H30 126.3 . . ?
N4 C30 H30 126.3 . . ?
C30 C31 N5 105.75(16) . . ?
C30 C31 H31 127.1 . . ?
N5 C31 H31 127.1 . . ?
C33 C32 C37 118.21(16) . . ?
C33 C32 Ir1 120.78(12) . . ?
C37 C32 Ir1 120.46(13) . . ?
C34 C33 C32 122.34(16) . . ?
C34 C33 N5 127.03(16) . . ?
C32 C33 N5 110.33(15) . . ?
C33 C34 C35 117.32(16) . . ?
C33 C34 H34 121.3 . . ?
C35 C34 H34 121.3 . . ?
C36 C35 C34 122.68(17) . . ?
C36 C35 C42 119.84(17) . . ?
C34 C35 C42 117.39(17) . . ?
C37 C36 C35 117.21(16) . . ?
C37 C36 H36 121.4 . . ?
C35 C36 H36 121.4 . . ?
C36 C37 C32 122.18(16) . . ?
C36 C37 N6 127.49(16) . . ?
C32 C37 N6 110.29(15) . . ?
C39 C38 N6 105.88(17) . . ?
C39 C38 H38 127.1 . . ?
N6 C38 H38 127.1 . . ?
C38 C39 N7 107.92(16) . . ?
C38 C39 H39 126.0 . . ?
N7 C39 H39 126.0 . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 N6 103.72(14) . . ?
N7 C41 Ir1 141.37(14) . . ?
N6 C41 Ir1 114.66(12) . . ?
F5 C42 F6 105.98(19) . . ?
F5 C42 F4 106.30(19) . . ?
F6 C42 F4 104.7(2) . . ?
F5 C42 C35 113.60(18) . . ?
F6 C42 C35 113.38(19) . . ?
F4 C42 C35 112.20(18) . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 O1 H1 108.5 . . ?
O1A C43A H43D 109.5 . . ?
O1A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
O1A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C43A O1A H1A 106.6 . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.096

