# 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_ic20227
_database_code_depnum_ccdc_archive 'CCDC 1998097'
loop_
_audit_author_name
_audit_author_address
Alice
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 Cl4 F3 Ir N8 O4'
_chemical_formula_weight         1195.97

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'
Cl Cl 0.1484 0.1585 '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      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                   11.9721(3)
_cell_length_b                   14.6370(3)
_cell_length_c                   16.0503(3)
_cell_angle_alpha                82.7402(7)
_cell_angle_beta                 73.4483(7)
_cell_angle_gamma                68.3841(7)
_cell_volume                     2505.71(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15759
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    2.940
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28562
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14598
_reflns_number_gt                13469
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0365P)²+4.0224P] 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         14598
_refine_ls_number_parameters     651
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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
Ir Ir 0.28304(2) 0.52737(2) 0.26391(2) 0.01585(3) Uani 1 1 d . . . . .
N1 N 0.0915(2) 0.73261(17) 0.36898(16) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.3054(2) 0.64942(17) 0.31107(15) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.4751(2) 0.47813(17) 0.25588(15) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.5722(2) 0.39449(17) 0.23140(15) 0.0204(4) Uani 1 1 d . . . . .
N5 N 0.2065(2) 0.45320(19) 0.46334(16) 0.0226(5) Uani 1 1 d . . . . .
N6 N 0.2307(2) 0.35960(18) 0.36084(16) 0.0230(5) Uani 1 1 d . . . . .
N7 N 0.3300(2) 0.48301(19) 0.08307(16) 0.0226(5) Uani 1 1 d . . . . .
N8 N 0.3290(2) 0.63147(19) 0.07592(16) 0.0241(5) Uani 1 1 d . . . . .
O1 O -0.1565(2) 0.6436(2) 0.16558(17) 0.0354(5) Uani 1 1 d . . . . .
O2 O 0.0834(2) 0.82420(18) 0.52132(16) 0.0326(5) Uani 1 1 d . . . . .
O3 O 0.3778(2) 0.89817(18) 0.33422(18) 0.0369(6) Uani 1 1 d . . . . .
C1 C 0.1034(3) 0.6096(2) 0.26555(17) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.0325(3) 0.5936(2) 0.21589(19) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.067314 0.536413 0.181807 0.027 Uiso 1 1 calc R U . . .
C3 C -0.0869(3) 0.6583(2) 0.2147(2) 0.0254(6) Uani 1 1 d . . . . .
C4 C -0.1455(3) 0.7405(2) 0.2667(2) 0.0249(6) Uani 1 1 d . . . . .
H4 H -0.228283 0.782399 0.268031 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0791(3) 0.7591(2) 0.31643(19) 0.0211(5) Uani 1 1 d . . . . .
C6 C 0.0440(2) 0.6961(2) 0.31263(18) 0.0190(5) Uani 1 1 d . . . . .
C7 C -0.1127(3) 0.8318(2) 0.3815(2) 0.0228(5) Uani 1 1 d . . . . .
C8 C -0.2254(3) 0.9049(2) 0.4187(2) 0.0297(6) Uani 1 1 d . . . . .
H8 H -0.295625 0.920494 0.396046 0.036 Uiso 1 1 calc R U . . .
C9 C -0.2322(3) 0.9537(2) 0.4889(2) 0.0322(7) Uani 1 1 d . . . . .
H9 H -0.307294 1.004870 0.513664 0.039 Uiso 1 1 calc R U . . .
C10 C -0.1308(3) 0.9294(2) 0.5246(2) 0.0302(7) Uani 1 1 d . . . . .
H10 H -0.138956 0.962943 0.574190 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0181(3) 0.8570(2) 0.4887(2) 0.0264(6) Uani 1 1 d . . . . .
C12 C -0.0091(3) 0.8119(2) 0.41360(19) 0.0221(5) Uani 1 1 d . . . . .
C13 C 0.2138(3) 0.7336(2) 0.34329(18) 0.0198(5) Uani 1 1 d . . . . .
C14 C 0.2381(3) 0.8174(2) 0.3494(2) 0.0249(6) Uani 1 1 d . . . . .
H14 H 0.171824 0.877245 0.367748 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3616(3) 0.8130(2) 0.3283(2) 0.0259(6) Uani 1 1 d . . . . .
C16 C 0.4570(3) 0.7243(2) 0.3023(2) 0.0253(6) Uani 1 1 d . . . . .
H16 H 0.541686 0.718410 0.290663 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4248(2) 0.6452(2) 0.29400(17) 0.0189(5) Uani 1 1 d . . . . .
C18 C 0.5170(3) 0.5496(2) 0.26517(17) 0.0194(5) Uani 1 1 d . . . . .
C19 C 0.6466(3) 0.5125(2) 0.24620(19) 0.0228(5) Uani 1 1 d . . . . .
H19 H 0.701729 0.545068 0.246977 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6744(3) 0.4158(2) 0.22591(18) 0.0218(5) Uani 1 1 d . . . . .
C21 C 0.7998(3) 0.3384(2) 0.2015(2) 0.0297(6) Uani 1 1 d D . . . .
C22 C -0.0903(4) 0.5802(4) 0.0940(3) 0.0493(11) Uani 1 1 d . . . . .
H22A H -0.023494 0.601879 0.057213 0.074 Uiso 1 1 calc R U . . .
H22B H -0.147322 0.582080 0.059860 0.074 Uiso 1 1 calc R U . . .
H22C H -0.054586 0.512838 0.115402 0.074 Uiso 1 1 calc R U . . .
C23 C 0.0704(4) 0.8621(3) 0.6026(2) 0.0401(8) Uani 1 1 d . . . . .
H23A H 0.052429 0.933240 0.596346 0.060 Uiso 1 1 calc R U . . .
H23B H 0.147880 0.830386 0.620563 0.060 Uiso 1 1 calc R U . . .
H23C H 0.002056 0.848823 0.646604 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5036(4) 0.8960(3) 0.3126(3) 0.0506(11) Uani 1 1 d . . . . .
H24A H 0.549033 0.847794 0.350507 0.076 Uiso 1 1 calc R U . . .
H24B H 0.503690 0.961192 0.320765 0.076 Uiso 1 1 calc R U . . .
H24C H 0.544003 0.877466 0.251846 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2366(2) 0.4488(2) 0.37551(18) 0.0193(5) Uani 1 1 d . . . . .
C26 C 0.1846(3) 0.3688(2) 0.5023(2) 0.0303(6) Uani 1 1 d . . . . .
H26 H 0.163029 0.354760 0.563000 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1995(3) 0.3103(2) 0.4383(2) 0.0304(6) Uani 1 1 d . . . . .
H27 H 0.190406 0.247832 0.445125 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2805(3) 0.4106(2) 0.21792(19) 0.0207(5) Uani 1 1 d . . . . .
C29 C 0.2547(3) 0.3360(2) 0.27280(19) 0.0225(5) Uani 1 1 d . . . . .
C30 C 0.2535(3) 0.2520(2) 0.2420(2) 0.0289(6) Uani 1 1 d . . . . .
H30 H 0.235968 0.201767 0.281221 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2787(3) 0.2425(2) 0.1513(2) 0.0298(7) Uani 1 1 d . . . . .
C32 C 0.3050(3) 0.3171(2) 0.0950(2) 0.0274(6) Uani 1 1 d . . . . .
H32 H 0.321279 0.311852 0.033930 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3072(3) 0.3991(2) 0.12881(19) 0.0223(5) Uani 1 1 d . . . . .
C34 C 0.3197(2) 0.5572(2) 0.13326(18) 0.0199(5) Uani 1 1 d . . . . .
C35 C 0.3484(3) 0.5117(3) -0.0041(2) 0.0298(6) Uani 1 1 d . . . . .
H35 H 0.359313 0.473501 -0.051383 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3476(3) 0.6045(3) -0.0084(2) 0.0313(7) Uani 1 1 d . . . . .
H36 H 0.357953 0.644239 -0.059632 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2061(3) 0.5343(2) 0.50925(19) 0.0261(6) Uani 1 1 d . . . . .
H37 H 0.182493 0.595535 0.472890 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3350(4) 0.5155(3) 0.5182(3) 0.0432(9) Uani 1 1 d . . . . .
H38A H 0.360568 0.455688 0.553641 0.065 Uiso 1 1 calc R U . . .
H38B H 0.334426 0.571415 0.546280 0.065 Uiso 1 1 calc R U . . .
H38C H 0.393487 0.507303 0.460454 0.065 Uiso 1 1 calc R U . . .
C39 C 0.1090(4) 0.5502(3) 0.5961(2) 0.0414(9) Uani 1 1 d . . . . .
H39A H 0.030101 0.552237 0.587748 0.062 Uiso 1 1 calc R U . . .
H39B H 0.097183 0.612450 0.619916 0.062 Uiso 1 1 calc R U . . .
H39C H 0.137028 0.496032 0.636533 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2804(4) 0.1491(3) 0.1160(3) 0.0435(9) Uani 1 1 d D . . . .
C41 C 0.1616(7) 0.1317(6) 0.1536(6) 0.082(2) Uani 0.806(2) 1 d D U P A 1
H41A H 0.093444 0.187389 0.138584 0.123 Uiso 0.806(2) 1 calc R U P A 1
H41B H 0.146462 0.124858 0.217009 0.123 Uiso 0.806(2) 1 calc R U P A 1
H41C H 0.166155 0.071380 0.130223 0.123 Uiso 0.806(2) 1 calc R U P A 1
C42 C 0.3931(8) 0.0634(5) 0.1348(6) 0.083(2) Uani 0.806(2) 1 d D U P A 1
H42A H 0.397823 0.002606 0.112199 0.125 Uiso 0.806(2) 1 calc R U P A 1
H42B H 0.383696 0.055878 0.197704 0.125 Uiso 0.806(2) 1 calc R U P A 1
H42C H 0.469435 0.077345 0.106485 0.125 Uiso 0.806(2) 1 calc R U P A 1
C43 C 0.3122(7) 0.1499(5) 0.0163(4) 0.0690(17) Uani 0.806(2) 1 d D U P A 1
H43A H 0.243870 0.200039 -0.003788 0.103 Uiso 0.806(2) 1 calc R U P A 1
H43B H 0.324533 0.085263 -0.003117 0.103 Uiso 0.806(2) 1 calc R U P A 1
H43C H 0.388640 0.164982 -0.007792 0.103 Uiso 0.806(2) 1 calc R U P A 1
C41' C 0.177(2) 0.1840(19) 0.0672(19) 0.082(2) Uani 0.194(2) 1 d D . P A 2
H41D H 0.099409 0.225249 0.105272 0.123 Uiso 0.194(2) 1 calc R U P A 2
H41E H 0.165345 0.126716 0.050543 0.123 Uiso 0.194(2) 1 calc R U P A 2
H41F H 0.201475 0.222012 0.014987 0.123 Uiso 0.194(2) 1 calc R U P A 2
C42' C 0.228(4) 0.084(2) 0.1871(16) 0.083(2) Uani 0.194(2) 1 d D . P A 2
H42D H 0.153352 0.125723 0.227932 0.125 Uiso 0.194(2) 1 calc R U P A 2
H42E H 0.290319 0.046270 0.218264 0.125 Uiso 0.194(2) 1 calc R U P A 2
H42F H 0.205223 0.038938 0.160292 0.125 Uiso 0.194(2) 1 calc R U P A 2
C43' C 0.3991(16) 0.091(2) 0.0537(18) 0.0690(17) Uani 0.194(2) 1 d D . P A 2
H43D H 0.393946 0.028009 0.042943 0.103 Uiso 0.194(2) 1 calc R U P A 2
H43E H 0.469203 0.077854 0.078797 0.103 Uiso 0.194(2) 1 calc R U P A 2
H43F H 0.411442 0.127831 -0.001275 0.103 Uiso 0.194(2) 1 calc R U P A 2
C44 C 0.2983(3) 0.7321(2) 0.1026(2) 0.0290(6) Uani 1 1 d . . . . .
H44 H 0.283645 0.730525 0.167189 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4047(4) 0.7692(3) 0.0630(3) 0.0499(10) Uani 1 1 d . . . . .
H45A H 0.478240 0.726508 0.082182 0.075 Uiso 1 1 calc R U . . .
H45B H 0.381284 0.836407 0.081753 0.075 Uiso 1 1 calc R U . . .
H45C H 0.423607 0.768733 -0.000516 0.075 Uiso 1 1 calc R U . . .
C46 C 0.1774(5) 0.7988(3) 0.0809(4) 0.0569(12) Uani 1 1 d . . . . .
H46A H 0.187715 0.799302 0.018016 0.085 Uiso 1 1 calc R U . . .
H46B H 0.156632 0.865771 0.099218 0.085 Uiso 1 1 calc R U . . .
H46C H 0.110150 0.774305 0.111390 0.085 Uiso 1 1 calc R U . . .
F1 F 0.8836(3) 0.3553(3) 0.2283(3) 0.0642(10) Uani 0.806(2) 1 d . U P A 1
F2 F 0.8011(4) 0.2496(3) 0.2348(3) 0.0788(12) Uani 0.806(2) 1 d . U P A 1
F3 F 0.8440(3) 0.3237(3) 0.1179(2) 0.0757(13) Uani 0.806(2) 1 d . U P A 1
F1' F 0.8882(13) 0.3785(13) 0.1726(12) 0.0642(10) Uani 0.194(2) 1 d . . P A 2
F2' F 0.8270(16) 0.2877(12) 0.2746(14) 0.0788(12) Uani 0.194(2) 1 d . . P A 2
F3' F 0.8080(14) 0.2689(10) 0.1534(10) 0.0757(13) Uani 0.194(2) 1 d D . P A 2
C47 C 0.5522(6) 0.2128(5) 0.3834(3) 0.0701(16) Uani 1 1 d . . . . .
H47A H 0.631870 0.187241 0.338597 0.084 Uiso 1 1 calc R U . . .
H47B H 0.496269 0.269937 0.357439 0.084 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48611(10) 0.12237(8) 0.41118(10) 0.0606(3) Uani 1 1 d . . . . .
Cl2 Cl 0.57972(14) 0.25153(11) 0.47065(10) 0.0688(4) Uani 1 1 d . . . . .
C48 C 0.8568(6) 0.0547(4) 0.1310(4) 0.0785(18) Uani 1 1 d D . . . .
H48A H 0.775907 0.109662 0.141979 0.094 Uiso 0.806(2) 1 calc R U P A 1
H48B H 0.920890 0.080555 0.094168 0.094 Uiso 0.806(2) 1 calc R U P A 1
H48C H 0.907782 0.028528 0.073024 0.094 Uiso 0.194(2) 1 calc R U P A 2
H48D H 0.828626 0.127330 0.125358 0.094 Uiso 0.194(2) 1 calc R U P A 2
Cl3 Cl 0.8933(3) 0.01102(15) 0.23027(13) 0.0864(8) Uani 0.806(2) 1 d D . P A 1
Cl4 Cl 0.8486(2) -0.03542(15) 0.07617(17) 0.0950(7) Uani 0.806(2) 1 d D . P A 1
Cl3' Cl 0.9482(11) 0.0196(7) 0.1981(6) 0.0864(8) Uani 0.194(2) 1 d D . P A 2
Cl4' Cl 0.7207(8) 0.0194(6) 0.1588(6) 0.0950(7) Uani 0.194(2) 1 d D . P A 2
O4 O 0.5776(3) 0.2193(2) 0.1705(2) 0.0533(8) Uani 1 1 d . . . . .
H4A H 0.563926 0.270565 0.196113 0.080 Uiso 1 1 d R U . . .
H4B H 0.552069 0.180663 0.206640 0.080 Uiso 1 1 d 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 C28 1.958(3) . ?
Ir C1 2.035(3) . ?
Ir C34 2.041(3) . ?
Ir C25 2.055(3) . ?
Ir N3 2.111(2) . ?
Ir N2 2.156(2) . ?
N1 C13 1.409(3) . ?
N1 C12 1.414(3) . ?
N1 C6 1.437(3) . ?
N2 C13 1.353(3) . ?
N2 C17 1.356(3) . ?
N3 N4 1.348(3) . ?
N3 C18 1.355(4) . ?
N4 C20 1.348(4) . ?
N5 C25 1.356(4) . ?
N5 C26 1.392(4) . ?
N5 C37 1.472(4) . ?
N6 C27 1.383(4) . ?
N6 C25 1.385(3) . ?
N6 C29 1.420(4) . ?
N7 C34 1.382(3) . ?
N7 C35 1.388(4) . ?
N7 C33 1.424(4) . ?
N8 C34 1.348(4) . ?
N8 C36 1.391(4) . ?
N8 C44 1.469(4) . ?
O1 C3 1.384(4) . ?
O1 C22 1.421(5) . ?
O2 C11 1.361(4) . ?
O2 C23 1.427(4) . ?
O3 C15 1.350(4) . ?
O3 C24 1.435(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.411(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.410(4) . ?
C5 C7 1.453(4) . ?
C7 C12 1.396(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.377(5) . ?
C9 C10 1.398(5) . ?
C10 C11 1.390(4) . ?
C11 C12 1.405(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.458(4) . ?
C18 C19 1.395(4) . ?
C19 C20 1.387(4) . ?
C20 C21 1.488(4) . ?
C21 F1 1.308(5) . ?
C21 F3 1.308(5) . ?
C21 F3' 1.311(9) . ?
C21 F2 1.337(5) . ?
C21 F1' 1.338(18) . ?
C21 F2' 1.36(2) . ?
C26 C27 1.350(5) . ?
C28 C29 1.384(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.388(4) . ?
C30 C31 1.414(5) . ?
C31 C32 1.397(5) . ?
C31 C40 1.536(4) . ?
C32 C33 1.390(4) . ?
C35 C36 1.349(5) . ?
C37 C38 1.510(5) . ?
C37 C39 1.519(4) . ?
C40 C41 1.480(6) . ?
C40 C43' 1.504(10) . ?
C40 C43 1.534(6) . ?
C40 C42' 1.538(10) . ?
C40 C42 1.541(7) . ?
C40 C41' 1.543(10) . ?
C44 C45 1.512(5) . ?
C44 C46 1.527(5) . ?
C47 Cl2 1.731(5) . ?
C47 Cl1 1.731(5) . ?
C48 Cl3' 1.654(8) . ?
C48 Cl4 1.722(5) . ?
C48 Cl3 1.753(5) . ?
C48 Cl4' 1.808(8) . ?

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
C28 Ir C1 94.85(11) . . ?
C28 Ir C34 77.80(12) . . ?
C1 Ir C34 85.22(11) . . ?
C28 Ir C25 77.88(11) . . ?
C1 Ir C25 94.23(11) . . ?
C34 Ir C25 155.54(11) . . ?
C28 Ir N3 97.92(10) . . ?
C1 Ir N3 165.03(10) . . ?
C34 Ir N3 89.85(10) . . ?
C25 Ir N3 96.07(10) . . ?
C28 Ir N2 174.38(10) . . ?
C1 Ir N2 90.56(10) . . ?
C34 Ir N2 101.19(10) . . ?
C25 Ir N2 103.27(10) . . ?
N3 Ir N2 76.52(9) . . ?
C13 N1 C12 121.5(2) . . ?
C13 N1 C6 121.0(2) . . ?
C12 N1 C6 106.5(2) . . ?
C13 N2 C17 118.0(2) . . ?
C13 N2 Ir 126.53(18) . . ?
C17 N2 Ir 114.66(17) . . ?
N4 N3 C18 109.7(2) . . ?
N4 N3 Ir 135.11(18) . . ?
C18 N3 Ir 114.41(18) . . ?
C20 N4 N3 105.6(2) . . ?
C25 N5 C26 110.8(3) . . ?
C25 N5 C37 123.5(2) . . ?
C26 N5 C37 125.7(3) . . ?
C27 N6 C25 111.1(2) . . ?
C27 N6 C29 132.1(3) . . ?
C25 N6 C29 116.8(2) . . ?
C34 N7 C35 110.7(3) . . ?
C34 N7 C33 116.4(2) . . ?
C35 N7 C33 132.5(3) . . ?
C34 N8 C36 111.1(3) . . ?
C34 N8 C44 122.9(2) . . ?
C36 N8 C44 125.0(3) . . ?
C3 O1 C22 116.8(3) . . ?
C11 O2 C23 117.3(3) . . ?
C15 O3 C24 116.9(3) . . ?
C6 C1 C2 113.9(3) . . ?
C6 C1 Ir 119.6(2) . . ?
C2 C1 Ir 126.1(2) . . ?
C3 C2 C1 122.8(3) . . ?
O1 C3 C4 115.5(3) . . ?
O1 C3 C2 123.1(3) . . ?
C4 C3 C2 121.3(3) . . ?
C5 C4 C3 117.8(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C7 132.7(3) . . ?
C6 C5 C7 107.2(2) . . ?
C1 C6 C5 124.0(3) . . ?
C1 C6 N1 127.2(2) . . ?
C5 C6 N1 108.7(2) . . ?
C12 C7 C8 120.2(3) . . ?
C12 C7 C5 107.2(2) . . ?
C8 C7 C5 132.3(3) . . ?
C9 C8 C7 118.5(3) . . ?
C8 C9 C10 121.3(3) . . ?
C11 C10 C9 121.1(3) . . ?
O2 C11 C10 125.5(3) . . ?
O2 C11 C12 117.0(3) . . ?
C10 C11 C12 117.4(3) . . ?
C7 C12 C11 121.2(3) . . ?
C7 C12 N1 110.1(2) . . ?
C11 C12 N1 128.0(3) . . ?
N2 C13 C14 121.9(3) . . ?
N2 C13 N1 116.9(2) . . ?
C14 C13 N1 121.3(2) . . ?
C13 C14 C15 119.0(3) . . ?
O3 C15 C16 125.1(3) . . ?
O3 C15 C14 115.6(3) . . ?
C16 C15 C14 119.4(3) . . ?
C17 C16 C15 118.0(3) . . ?
N2 C17 C16 123.3(3) . . ?
N2 C17 C18 114.1(2) . . ?
C16 C17 C18 122.6(3) . . ?
N3 C18 C19 109.6(2) . . ?
N3 C18 C17 117.7(2) . . ?
C19 C18 C17 132.7(3) . . ?
C20 C19 C18 102.4(2) . . ?
N4 C20 C19 112.7(2) . . ?
N4 C20 C21 119.9(3) . . ?
C19 C20 C21 127.3(3) . . ?
F1 C21 F3 107.1(4) . . ?
F1 C21 F2 105.0(4) . . ?
F3 C21 F2 103.4(4) . . ?
F3' C21 F1' 115.5(10) . . ?
F3' C21 F2' 102.5(12) . . ?
F1' C21 F2' 103.0(11) . . ?
F1 C21 C20 113.3(3) . . ?
F3 C21 C20 114.1(3) . . ?
F3' C21 C20 114.8(7) . . ?
F2 C21 C20 113.0(3) . . ?
F1' C21 C20 110.8(7) . . ?
F2' C21 C20 109.0(7) . . ?
N5 C25 N6 104.1(2) . . ?
N5 C25 Ir 141.9(2) . . ?
N6 C25 Ir 113.97(19) . . ?
C27 C26 N5 107.7(3) . . ?
C26 C27 N6 106.4(3) . . ?
C29 C28 C33 117.8(3) . . ?
C29 C28 Ir 121.1(2) . . ?
C33 C28 Ir 121.1(2) . . ?
C28 C29 C30 122.4(3) . . ?
C28 C29 N6 110.2(2) . . ?
C30 C29 N6 127.4(3) . . ?
C29 C30 C31 118.9(3) . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 C40 120.9(3) . . ?
C30 C31 C40 119.6(3) . . ?
C33 C32 C31 119.5(3) . . ?
C32 C33 C28 121.9(3) . . ?
C32 C33 N7 128.2(3) . . ?
C28 C33 N7 109.8(2) . . ?
N8 C34 N7 104.4(2) . . ?
N8 C34 Ir 140.6(2) . . ?
N7 C34 Ir 114.8(2) . . ?
C36 C35 N7 106.4(3) . . ?
C35 C36 N8 107.4(3) . . ?
N5 C37 C38 110.2(3) . . ?
N5 C37 C39 110.5(3) . . ?
C38 C37 C39 112.8(3) . . ?
C41 C40 C43 110.3(5) . . ?
C41 C40 C31 111.6(4) . . ?
C43' C40 C31 116.8(10) . . ?
C43 C40 C31 112.8(4) . . ?
C43' C40 C42' 112.5(18) . . ?
C31 C40 C42' 113.2(12) . . ?
C41 C40 C42 112.8(6) . . ?
C43 C40 C42 101.8(5) . . ?
C31 C40 C42 107.3(4) . . ?
C43' C40 C41' 107.5(17) . . ?
C31 C40 C41' 105.7(10) . . ?
C42' C40 C41' 99.1(19) . . ?
N8 C44 C45 111.4(3) . . ?
N8 C44 C46 109.6(3) . . ?
C45 C44 C46 112.7(3) . . ?
Cl2 C47 Cl1 113.4(3) . . ?
Cl4 C48 Cl3 112.2(3) . . ?
Cl3' C48 Cl4' 117.8(6) . . ?

_refine_diff_density_max         1.576
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.115

