# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2069546'
loop_
_audit_author_name
_audit_author_address
'Akiko Inagaki'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-08-16 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            'C54 H38 B Br2 Cl4 F4 Ir N6'
_chemical_formula_weight         1351.53

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8536(3)
_cell_length_b                   29.5795(7)
_cell_length_c                   14.4519(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.703(2)
_cell_angle_gamma                90
_cell_volume                     5008.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    17908
_cell_measurement_theta_min      2.9450
_cell_measurement_theta_max      28.1640

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.535
_shelx_estimated_absorpt_T_min   0.136
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41028
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10680
_reflns_number_gt                9974
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0471P)²+50.1106P] 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         10680
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.009
_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 0.39097(2) 0.67979(2) 0.24914(2) 0.01947(8) Uani 1 1 d . . . . .
N1 N 0.2392(4) 0.71325(17) 0.2122(3) 0.0225(10) Uani 1 1 d . . . . .
N2 N 0.5270(4) 0.63814(17) 0.2938(3) 0.0224(10) Uani 1 1 d . . . . .
N3 N 0.4867(4) 0.70514(17) 0.1438(3) 0.0212(10) Uani 1 1 d . . . . .
N4 N 0.4596(4) 0.74329(16) 0.3053(3) 0.0206(10) Uani 1 1 d . . . . .
N5 N 0.6226(4) 0.76139(19) 0.1165(4) 0.0292(11) Uani 1 1 d . . . . .
N6 N 0.5720(5) 0.80664(19) 0.2732(4) 0.0286(11) Uani 1 1 d . . . . .
C1 C 0.5022(5) 0.6835(2) 0.0646(4) 0.0246(12) Uani 1 1 d . . . . .
H1 H 0.459612 0.656992 0.045576 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5813(5) 0.7002(2) 0.0109(4) 0.0275(13) Uani 1 1 d . . . . .
C3 C 0.6383(5) 0.7393(2) 0.0395(5) 0.0309(14) Uani 1 1 d . . . . .
H3 H 0.691318 0.751142 0.002567 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5479(5) 0.7432(2) 0.1662(4) 0.0232(12) Uani 1 1 d . . . . .
C5 C 0.5270(5) 0.7660(2) 0.2536(4) 0.0224(12) Uani 1 1 d . . . . .
C6 C 0.4335(5) 0.7638(2) 0.3818(4) 0.0245(12) Uani 1 1 d . . . . .
H6 H 0.385826 0.749076 0.419708 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4761(6) 0.8064(2) 0.4057(4) 0.0282(13) Uani 1 1 d . . . . .
C8 C 0.5456(6) 0.8267(2) 0.3509(5) 0.0317(14) Uani 1 1 d . . . . .
H8 H 0.576284 0.855699 0.368047 0.038 Uiso 1 1 calc R U . . .
Br1 Br 0.60885(7) 0.67000(3) -0.09680(5) 0.03934(18) Uani 1 1 d . . . . .
Br2 Br 0.43639(6) 0.83600(2) 0.51091(5) 0.03615(16) Uani 1 1 d . . . . .
C9 C 0.2154(5) 0.7403(2) 0.1374(4) 0.0253(12) Uani 1 1 d . . . . .
H9 H 0.271197 0.744252 0.097252 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1128(5) 0.7627(2) 0.1168(4) 0.0248(12) Uani 1 1 d . . . . .
H10 H 0.098556 0.781477 0.063012 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0301(5) 0.7577(2) 0.1746(4) 0.0253(12) Uani 1 1 d . . . . .
C12 C 0.0539(5) 0.7293(2) 0.2509(4) 0.0260(12) Uani 1 1 d . . . . .
H12 H -0.001200 0.725106 0.291527 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1580(5) 0.7067(2) 0.2687(4) 0.0222(11) Uani 1 1 d . . . . .
C14 C 0.1947(6) 0.6759(2) 0.3482(4) 0.0252(12) Uani 1 1 d . . . . .
C15 C 0.1230(5) 0.6619(2) 0.4117(4) 0.0264(13) Uani 1 1 d . . . . .
H15 H 0.046351 0.672290 0.404701 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1646(6) 0.6327(2) 0.4857(4) 0.0279(13) Uani 1 1 d . . . . .
C17 C 0.2788(6) 0.6193(2) 0.4943(5) 0.0342(15) Uani 1 1 d . . . . .
H17 H 0.309472 0.600681 0.545484 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3488(6) 0.6326(2) 0.4302(5) 0.0311(14) Uani 1 1 d . . . . .
H18 H 0.425761 0.622480 0.438339 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3089(5) 0.6604(2) 0.3539(4) 0.0248(12) Uani 1 1 d . . . . .
C20 C 0.0905(6) 0.6168(2) 0.5535(5) 0.0325(14) Uani 1 1 d . . . . .
C21 C -0.0075(6) 0.6381(2) 0.5654(4) 0.0292(13) Uani 1 1 d . . . . .
H21 H -0.032306 0.663370 0.526985 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0741(6) 0.6239(2) 0.6338(5) 0.0316(14) Uani 1 1 d . . . . .
C23 C -0.1780(6) 0.6469(2) 0.6481(5) 0.0346(15) Uani 1 1 d . . . . .
H23 H -0.205285 0.671562 0.608815 0.042 Uiso 1 1 calc R U . . .
C24 C -0.2360(7) 0.6337(3) 0.7163(6) 0.0441(18) Uani 1 1 d . . . . .
H24 H -0.304665 0.648889 0.724006 0.053 Uiso 1 1 calc R U . . .
C25 C -0.1969(7) 0.5980(3) 0.7763(6) 0.049(2) Uani 1 1 d . . . . .
H25 H -0.238204 0.589630 0.825112 0.059 Uiso 1 1 calc R U . . .
C26 C -0.1017(8) 0.5755(3) 0.7655(6) 0.049(2) Uani 1 1 d . . . . .
H26 H -0.076903 0.551223 0.806580 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0365(7) 0.5874(3) 0.6932(6) 0.0413(17) Uani 1 1 d . . . . .
C28 C 0.0643(8) 0.5644(3) 0.6790(6) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.090128 0.539144 0.717105 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1247(8) 0.5784(3) 0.6103(6) 0.0463(19) Uani 1 1 d . . . . .
H29 H 0.190853 0.562104 0.600351 0.056 Uiso 1 1 calc R U . . .
C30 C -0.0822(6) 0.7821(3) 0.1533(5) 0.0378(16) Uani 1 1 d . . . . .
H30 H -0.076732 0.805630 0.106446 0.057 Uiso 1 1 calc R U . . .
H30A H -0.100894 0.795962 0.210625 0.057 Uiso 1 1 calc R U . . .
H30B H -0.142156 0.760531 0.128795 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6177(5) 0.6502(2) 0.3563(4) 0.0269(13) Uani 1 1 d . . . . .
H31 H 0.622751 0.680363 0.378824 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7036(5) 0.6203(2) 0.3888(5) 0.0299(13) Uani 1 1 d . . . . .
H32 H 0.767262 0.630126 0.432072 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6969(6) 0.5756(2) 0.3582(5) 0.0308(14) Uani 1 1 d . . . . .
C34 C 0.6010(6) 0.5631(2) 0.2950(5) 0.0290(13) Uani 1 1 d . . . . .
H34 H 0.593058 0.532773 0.273535 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5173(5) 0.5944(2) 0.2634(4) 0.0243(12) Uani 1 1 d . . . . .
C36 C 0.4126(5) 0.5859(2) 0.1963(4) 0.0241(12) Uani 1 1 d . . . . .
C37 C 0.3910(5) 0.5452(2) 0.1477(4) 0.0257(12) Uani 1 1 d . . . . .
H37 H 0.443104 0.520775 0.160040 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2927(5) 0.5402(2) 0.0809(5) 0.0264(12) Uani 1 1 d . . . . .
C39 C 0.2166(5) 0.5766(2) 0.0672(5) 0.0280(13) Uani 1 1 d . . . . .
H39 H 0.148722 0.573761 0.023228 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2377(5) 0.6167(2) 0.1161(5) 0.0276(13) Uani 1 1 d . . . . .
H40 H 0.183700 0.640590 0.105554 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3377(5) 0.6229(2) 0.1812(4) 0.0228(12) Uani 1 1 d . . . . .
C42 C 0.2729(6) 0.4986(2) 0.0215(5) 0.0282(13) Uani 1 1 d . . . . .
C43 C 0.1661(6) 0.4893(2) -0.0295(5) 0.0312(14) Uani 1 1 d . . . . .
H43 H 0.103354 0.508321 -0.022389 0.037 Uiso 1 1 calc R U . . .
C44 C 0.1490(6) 0.4520(2) -0.0918(5) 0.0283(13) Uani 1 1 d . . . . .
C45 C 0.0416(6) 0.4432(2) -0.1488(5) 0.0318(14) Uani 1 1 d . . . . .
H45 H -0.020773 0.462967 -0.145391 0.038 Uiso 1 1 calc R U . . .
C46 C 0.0269(7) 0.4073(2) -0.2073(5) 0.0367(15) Uani 1 1 d . . . . .
H46 H -0.045337 0.402246 -0.244186 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1180(7) 0.3774(2) -0.2140(5) 0.0348(15) Uani 1 1 d . . . . .
H47 H 0.106965 0.352160 -0.255084 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2213(6) 0.3847(2) -0.1617(5) 0.0333(15) Uani 1 1 d . . . . .
H48 H 0.281882 0.364162 -0.166265 0.040 Uiso 1 1 calc R U . . .
C49 C 0.2415(6) 0.4224(2) -0.0999(5) 0.0300(14) Uani 1 1 d . . . . .
C50 C 0.3484(6) 0.4320(2) -0.0460(5) 0.0300(14) Uani 1 1 d . . . . .
H50 H 0.411281 0.412546 -0.050284 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3632(6) 0.4685(2) 0.0119(5) 0.0297(13) Uani 1 1 d . . . . .
H51 H 0.436349 0.474005 0.046998 0.036 Uiso 1 1 calc R U . . .
C52 C 0.7916(7) 0.5426(3) 0.3891(6) 0.0441(18) Uani 1 1 d . . . . .
H52 H 0.834169 0.552437 0.449239 0.066 Uiso 1 1 calc R U . . .
H52A H 0.843184 0.541460 0.342172 0.066 Uiso 1 1 calc R U . . .
H52B H 0.759318 0.512569 0.396124 0.066 Uiso 1 1 calc R U . . .
B1 B 0.8051(6) 0.7493(3) 0.3984(6) 0.0300(15) Uani 1 1 d . . . . .
F1 F 0.6985(3) 0.74776(14) 0.4291(3) 0.0327(8) Uani 1 1 d . . . . .
F2 F 0.8346(4) 0.79353(15) 0.3841(3) 0.0473(11) Uani 1 1 d . . . . .
F3 F 0.8848(4) 0.72956(16) 0.4652(4) 0.0531(12) Uani 1 1 d . . . . .
F4 F 0.7959(4) 0.72533(18) 0.3139(3) 0.0527(12) Uani 1 1 d . . . . .
C53 C 0.8542(8) 0.8865(3) 0.2777(7) 0.056(2) Uiso 1 1 d . . . . .
Cl1 Cl 0.8270(7) 0.9082(3) 0.3865(6) 0.0534(19) Uiso 0.3333 1 d . . P . .
Cl2 Cl 0.8115(9) 0.9220(4) 0.3636(8) 0.063(2) Uiso 0.3333 1 d . . P . .
Cl3 Cl 0.8098(10) 0.9377(4) 0.3422(8) 0.080(3) Uiso 0.3333 1 d . . P . .
Cl4 Cl 0.9708(9) 0.9043(3) 0.2219(6) 0.047(3) Uiso 0.3333 1 d . . P . .
Cl5 Cl 0.9661(11) 0.9160(5) 0.2288(7) 0.037(2) Uiso 0.3333 1 d . . P . .
Cl6 Cl 0.9408(11) 0.9173(6) 0.2239(9) 0.069(4) Uiso 0.3333 1 d . . P . .
Cl7 Cl 0.1286(3) 0.52139(13) 0.3878(3) 0.0908(9) Uiso 1 1 d . . . . .
Cl8 Cl 0.3698(5) 0.4992(2) 0.4023(4) 0.1503(19) Uiso 1 1 d . . . . .
C54 C 0.2457(11) 0.5232(5) 0.3394(10) 0.089(4) Uiso 1 1 d . . . . .
H54 H 0.262132 0.555261 0.327168 0.107 Uiso 1 1 calc R U . . .
H54A H 0.229868 0.507790 0.278014 0.107 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 C41 2.002(6) . ?
Ir1 C19 2.003(6) . ?
Ir1 N1 2.052(5) . ?
Ir1 N2 2.054(5) . ?
Ir1 N4 2.156(5) . ?
Ir1 N3 2.166(5) . ?
N1 C9 1.341(8) . ?
N1 C13 1.366(7) . ?
N2 C31 1.343(8) . ?
N2 C35 1.366(8) . ?
N3 C1 1.347(8) . ?
N3 C4 1.351(8) . ?
N4 C6 1.338(8) . ?
N4 C5 1.352(8) . ?
N5 C3 1.328(9) . ?
N5 C4 1.335(8) . ?
N6 C5 1.328(8) . ?
N6 C8 1.349(9) . ?
C1 C2 1.396(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(10) . ?
C2 Br1 1.866(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.485(8) . ?
C6 C7 1.382(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(10) . ?
C7 Br2 1.875(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(9) . ?
C11 C30 1.504(9) . ?
C12 C13 1.393(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.480(9) . ?
C14 C15 1.404(9) . ?
C14 C19 1.420(9) . ?
C15 C16 1.406(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(10) . ?
C16 C20 1.487(9) . ?
C17 C18 1.391(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(9) . ?
C18 H18 0.9500 . ?
C20 C21 1.356(10) . ?
C20 C29 1.424(10) . ?
C21 C22 1.418(9) . ?
C21 H21 0.9500 . ?
C22 C27 1.408(10) . ?
C22 C23 1.450(10) . ?
C23 C24 1.342(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.338(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.436(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.417(11) . ?
C28 C29 1.374(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.376(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(10) . ?
C33 C52 1.503(9) . ?
C34 C35 1.382(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.477(8) . ?
C36 C37 1.398(9) . ?
C36 C41 1.405(8) . ?
C37 C38 1.404(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(9) . ?
C38 C42 1.499(9) . ?
C39 C40 1.384(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.409(9) . ?
C40 H40 0.9500 . ?
C42 C43 1.393(9) . ?
C42 C51 1.413(9) . ?
C43 C44 1.420(9) . ?
C43 H43 0.9500 . ?
C44 C49 1.421(9) . ?
C44 C45 1.432(9) . ?
C45 C46 1.350(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.412(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.356(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.425(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.413(10) . ?
C50 C51 1.364(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
B1 F3 1.374(9) . ?
B1 F2 1.379(9) . ?
B1 F4 1.401(9) . ?
B1 F1 1.402(8) . ?
C53 Cl6 1.650(17) . ?
C53 Cl2 1.758(14) . ?
C53 Cl1 1.772(13) . ?
C53 Cl4 1.781(14) . ?
C53 Cl5 1.816(14) . ?
C53 Cl3 1.892(15) . ?
Cl1 Cl3 1.082(15) . ?
Cl2 Cl3 0.555(14) . ?
Cl4 Cl6 0.526(15) . ?
Cl7 C54 1.647(14) . ?
Cl8 C54 1.757(14) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?

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
C41 Ir1 C19 88.7(2) . . ?
C41 Ir1 N1 94.5(2) . . ?
C19 Ir1 N1 80.1(2) . . ?
C41 Ir1 N2 79.9(2) . . ?
C19 Ir1 N2 92.2(2) . . ?
N1 Ir1 N2 170.6(2) . . ?
C41 Ir1 N4 171.9(2) . . ?
C19 Ir1 N4 99.4(2) . . ?
N1 Ir1 N4 86.80(19) . . ?
N2 Ir1 N4 99.82(19) . . ?
C41 Ir1 N3 96.1(2) . . ?
C19 Ir1 N3 175.1(2) . . ?
N1 Ir1 N3 100.50(19) . . ?
N2 Ir1 N3 87.62(19) . . ?
N4 Ir1 N3 75.83(19) . . ?
C9 N1 C13 119.0(5) . . ?
C9 N1 Ir1 124.5(4) . . ?
C13 N1 Ir1 116.5(4) . . ?
C31 N2 C35 119.1(5) . . ?
C31 N2 Ir1 124.3(4) . . ?
C35 N2 Ir1 116.3(4) . . ?
C1 N3 C4 117.6(5) . . ?
C1 N3 Ir1 125.8(4) . . ?
C4 N3 Ir1 116.0(4) . . ?
C6 N4 C5 117.5(5) . . ?
C6 N4 Ir1 125.8(4) . . ?
C5 N4 Ir1 116.4(4) . . ?
C3 N5 C4 116.2(6) . . ?
C5 N6 C8 116.1(6) . . ?
N3 C1 C2 119.5(6) . . ?
N3 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 Br1 121.0(5) . . ?
C1 C2 Br1 120.7(5) . . ?
N5 C3 C2 122.8(6) . . ?
N5 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N5 C4 N3 125.6(6) . . ?
N5 C4 C5 118.9(6) . . ?
N3 C4 C5 115.5(5) . . ?
N6 C5 N4 125.7(6) . . ?
N6 C5 C4 118.6(5) . . ?
N4 C5 C4 115.6(5) . . ?
N4 C6 C7 119.9(6) . . ?
N4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 Br2 120.8(5) . . ?
C6 C7 Br2 120.1(5) . . ?
N6 C8 C7 121.8(6) . . ?
N6 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N1 C9 C10 122.1(6) . . ?
N1 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.8(6) . . ?
C12 C11 C30 121.6(6) . . ?
C10 C11 C30 120.6(6) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N1 C13 C12 120.5(6) . . ?
N1 C13 C14 113.6(5) . . ?
C12 C13 C14 125.9(5) . . ?
C15 C14 C19 122.2(6) . . ?
C15 C14 C13 123.6(6) . . ?
C19 C14 C13 114.1(5) . . ?
C14 C15 C16 120.1(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 117.7(6) . . ?
C17 C16 C20 120.9(6) . . ?
C15 C16 C20 121.4(6) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 116.2(6) . . ?
C18 C19 Ir1 128.2(5) . . ?
C14 C19 Ir1 115.6(4) . . ?
C21 C20 C29 118.2(6) . . ?
C21 C20 C16 122.7(6) . . ?
C29 C20 C16 119.1(6) . . ?
C20 C21 C22 121.9(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C27 C22 C21 119.6(6) . . ?
C27 C22 C23 118.1(6) . . ?
C21 C22 C23 122.2(6) . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.6(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.3(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C28 118.5(7) . . ?
C22 C27 C26 118.4(7) . . ?
C28 C27 C26 123.1(8) . . ?
C29 C28 C27 120.1(7) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C20 121.6(7) . . ?
C28 C29 H29 119.2 . . ?
C20 C29 H29 119.2 . . ?
C11 C30 H30 109.5 . . ?
C11 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C31 C32 122.4(6) . . ?
N2 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 117.4(6) . . ?
C32 C33 C52 121.1(6) . . ?
C34 C33 C52 121.4(7) . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
N2 C35 C34 120.4(6) . . ?
N2 C35 C36 113.1(5) . . ?
C34 C35 C36 126.4(6) . . ?
C37 C36 C41 122.0(6) . . ?
C37 C36 C35 123.2(6) . . ?
C41 C36 C35 114.8(5) . . ?
C36 C37 C38 120.4(6) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 117.8(6) . . ?
C39 C38 C42 120.6(6) . . ?
C37 C38 C42 121.5(6) . . ?
C40 C39 C38 121.6(6) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 121.5(6) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C40 116.8(6) . . ?
C36 C41 Ir1 115.7(4) . . ?
C40 C41 Ir1 127.4(5) . . ?
C43 C42 C51 117.8(6) . . ?
C43 C42 C38 121.0(6) . . ?
C51 C42 C38 121.1(6) . . ?
C42 C43 C44 121.3(6) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C49 119.6(6) . . ?
C43 C44 C45 122.3(6) . . ?
C49 C44 C45 118.1(6) . . ?
C46 C45 C44 121.4(7) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.6(7) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.8(6) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 121.7(7) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C44 118.0(6) . . ?
C50 C49 C48 123.6(6) . . ?
C44 C49 C48 118.4(6) . . ?
C51 C50 C49 121.3(6) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C42 122.0(6) . . ?
C50 C51 H51 119.0 . . ?
C42 C51 H51 119.0 . . ?
C33 C52 H52 109.5 . . ?
C33 C52 H52A 109.5 . . ?
H52 C52 H52A 109.5 . . ?
C33 C52 H52B 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
F3 B1 F2 110.2(6) . . ?
F3 B1 F4 110.7(6) . . ?
F2 B1 F4 109.7(6) . . ?
F3 B1 F1 108.7(6) . . ?
F2 B1 F1 109.8(6) . . ?
F4 B1 F1 107.7(5) . . ?
Cl6 C53 Cl2 105.7(9) . . ?
Cl6 C53 Cl1 115.4(8) . . ?
Cl2 C53 Cl1 17.6(4) . . ?
Cl6 C53 Cl4 17.1(6) . . ?
Cl2 C53 Cl4 118.0(7) . . ?
Cl1 C53 Cl4 123.6(7) . . ?
Cl6 C53 Cl5 8.3(7) . . ?
Cl2 C53 Cl5 107.1(8) . . ?
Cl1 C53 Cl5 114.4(7) . . ?
Cl4 C53 Cl5 11.6(5) . . ?
Cl6 C53 Cl3 91.8(8) . . ?
Cl2 C53 Cl3 17.0(5) . . ?
Cl1 C53 Cl3 34.1(5) . . ?
Cl4 C53 Cl3 106.3(7) . . ?
Cl5 C53 Cl3 94.7(7) . . ?
Cl3 Cl1 C53 79.0(8) . . ?
Cl3 Cl2 C53 95(2) . . ?
Cl2 Cl3 Cl1 8.9(16) . . ?
Cl2 Cl3 C53 67.6(18) . . ?
Cl1 Cl3 C53 66.8(7) . . ?
Cl6 Cl4 C53 67(2) . . ?
Cl4 Cl6 C53 96(2) . . ?
Cl7 C54 Cl8 117.4(9) . . ?
Cl7 C54 H54 107.9 . . ?
Cl8 C54 H54 107.9 . . ?
Cl7 C54 H54A 107.9 . . ?
Cl8 C54 H54A 107.9 . . ?
H54 C54 H54A 107.2 . . ?

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
C4 N3 C1 C2 1.4(8) . . . . ?
Ir1 N3 C1 C2 -169.3(4) . . . . ?
N3 C1 C2 C3 -2.0(9) . . . . ?
N3 C1 C2 Br1 177.8(4) . . . . ?
C4 N5 C3 C2 0.5(9) . . . . ?
C1 C2 C3 N5 1.0(10) . . . . ?
Br1 C2 C3 N5 -178.8(5) . . . . ?
C3 N5 C4 N3 -1.2(9) . . . . ?
C3 N5 C4 C5 179.6(5) . . . . ?
C1 N3 C4 N5 0.2(9) . . . . ?
Ir1 N3 C4 N5 171.8(5) . . . . ?
C1 N3 C4 C5 179.5(5) . . . . ?
Ir1 N3 C4 C5 -8.9(6) . . . . ?
C8 N6 C5 N4 -1.1(9) . . . . ?
C8 N6 C5 C4 176.8(6) . . . . ?
C6 N4 C5 N6 1.6(9) . . . . ?
Ir1 N4 C5 N6 175.9(5) . . . . ?
C6 N4 C5 C4 -176.4(5) . . . . ?
Ir1 N4 C5 C4 -2.1(6) . . . . ?
N5 C4 C5 N6 8.5(8) . . . . ?
N3 C4 C5 N6 -170.9(5) . . . . ?
N5 C4 C5 N4 -173.4(5) . . . . ?
N3 C4 C5 N4 7.3(8) . . . . ?
C5 N4 C6 C7 -0.6(8) . . . . ?
Ir1 N4 C6 C7 -174.3(4) . . . . ?
N4 C6 C7 C8 -0.8(9) . . . . ?
N4 C6 C7 Br2 178.2(4) . . . . ?
C5 N6 C8 C7 -0.4(10) . . . . ?
C6 C7 C8 N6 1.4(10) . . . . ?
Br2 C7 C8 N6 -177.7(5) . . . . ?
C13 N1 C9 C10 1.6(9) . . . . ?
Ir1 N1 C9 C10 -178.7(5) . . . . ?
N1 C9 C10 C11 0.4(10) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C9 C10 C11 C30 179.7(6) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C30 C11 C12 C13 179.3(6) . . . . ?
C9 N1 C13 C12 -2.5(8) . . . . ?
Ir1 N1 C13 C12 177.8(4) . . . . ?
C9 N1 C13 C14 179.6(5) . . . . ?
Ir1 N1 C13 C14 -0.1(6) . . . . ?
C11 C12 C13 N1 1.6(9) . . . . ?
C11 C12 C13 C14 179.2(6) . . . . ?
N1 C13 C14 C15 -175.7(5) . . . . ?
C12 C13 C14 C15 6.5(10) . . . . ?
N1 C13 C14 C19 2.8(7) . . . . ?
C12 C13 C14 C19 -175.0(6) . . . . ?
C19 C14 C15 C16 1.9(9) . . . . ?
C13 C14 C15 C16 -179.8(6) . . . . ?
C14 C15 C16 C17 1.6(9) . . . . ?
C14 C15 C16 C20 -179.2(6) . . . . ?
C15 C16 C17 C18 -2.8(10) . . . . ?
C20 C16 C17 C18 178.0(7) . . . . ?
C16 C17 C18 C19 0.6(11) . . . . ?
C17 C18 C19 C14 2.7(10) . . . . ?
C17 C18 C19 Ir1 -175.3(5) . . . . ?
C15 C14 C19 C18 -4.0(9) . . . . ?
C13 C14 C19 C18 177.5(5) . . . . ?
C15 C14 C19 Ir1 174.3(5) . . . . ?
C13 C14 C19 Ir1 -4.2(7) . . . . ?
C17 C16 C20 C21 160.3(7) . . . . ?
C15 C16 C20 C21 -18.9(10) . . . . ?
C17 C16 C20 C29 -17.9(10) . . . . ?
C15 C16 C20 C29 162.9(7) . . . . ?
C29 C20 C21 C22 1.5(11) . . . . ?
C16 C20 C21 C22 -176.8(6) . . . . ?
C20 C21 C22 C27 2.0(11) . . . . ?
C20 C21 C22 C23 179.0(7) . . . . ?
C27 C22 C23 C24 0.1(11) . . . . ?
C21 C22 C23 C24 -176.9(7) . . . . ?
C22 C23 C24 C25 1.1(12) . . . . ?
C23 C24 C25 C26 -1.4(14) . . . . ?
C24 C25 C26 C27 0.6(14) . . . . ?
C21 C22 C27 C28 -3.7(11) . . . . ?
C23 C22 C27 C28 179.3(7) . . . . ?
C21 C22 C27 C26 176.1(7) . . . . ?
C23 C22 C27 C26 -1.0(11) . . . . ?
C25 C26 C27 C22 0.6(13) . . . . ?
C25 C26 C27 C28 -179.6(9) . . . . ?
C22 C27 C28 C29 1.8(13) . . . . ?
C26 C27 C28 C29 -178.0(9) . . . . ?
C27 C28 C29 C20 1.8(14) . . . . ?
C21 C20 C29 C28 -3.4(13) . . . . ?
C16 C20 C29 C28 174.9(8) . . . . ?
C35 N2 C31 C32 2.1(9) . . . . ?
Ir1 N2 C31 C32 175.7(5) . . . . ?
N2 C31 C32 C33 -1.3(10) . . . . ?
C31 C32 C33 C34 -0.4(10) . . . . ?
C31 C32 C33 C52 177.3(7) . . . . ?
C32 C33 C34 C35 1.1(10) . . . . ?
C52 C33 C34 C35 -176.6(6) . . . . ?
C31 N2 C35 C34 -1.4(9) . . . . ?
Ir1 N2 C35 C34 -175.5(5) . . . . ?
C31 N2 C35 C36 179.0(5) . . . . ?
Ir1 N2 C35 C36 4.9(6) . . . . ?
C33 C34 C35 N2 -0.2(9) . . . . ?
C33 C34 C35 C36 179.4(6) . . . . ?
N2 C35 C36 C37 172.4(6) . . . . ?
C34 C35 C36 C37 -7.3(10) . . . . ?
N2 C35 C36 C41 -4.7(7) . . . . ?
C34 C35 C36 C41 175.6(6) . . . . ?
C41 C36 C37 C38 0.5(9) . . . . ?
C35 C36 C37 C38 -176.4(6) . . . . ?
C36 C37 C38 C39 -2.0(9) . . . . ?
C36 C37 C38 C42 174.2(6) . . . . ?
C37 C38 C39 C40 1.3(10) . . . . ?
C42 C38 C39 C40 -174.9(6) . . . . ?
C38 C39 C40 C41 0.8(10) . . . . ?
C37 C36 C41 C40 1.5(9) . . . . ?
C35 C36 C41 C40 178.7(5) . . . . ?
C37 C36 C41 Ir1 -174.7(5) . . . . ?
C35 C36 C41 Ir1 2.4(7) . . . . ?
C39 C40 C41 C36 -2.2(9) . . . . ?
C39 C40 C41 Ir1 173.6(5) . . . . ?
C39 C38 C42 C43 -18.0(10) . . . . ?
C37 C38 C42 C43 165.9(6) . . . . ?
C39 C38 C42 C51 159.0(6) . . . . ?
C37 C38 C42 C51 -17.1(10) . . . . ?
C51 C42 C43 C44 -2.4(10) . . . . ?
C38 C42 C43 C44 174.7(6) . . . . ?
C42 C43 C44 C49 2.5(10) . . . . ?
C42 C43 C44 C45 -176.5(6) . . . . ?
C43 C44 C45 C46 -179.6(7) . . . . ?
C49 C44 C45 C46 1.4(10) . . . . ?
C44 C45 C46 C47 -0.1(11) . . . . ?
C45 C46 C47 C48 -0.3(11) . . . . ?
C46 C47 C48 C49 -0.6(10) . . . . ?
C43 C44 C49 C50 -1.1(9) . . . . ?
C45 C44 C49 C50 177.9(6) . . . . ?
C43 C44 C49 C48 178.8(6) . . . . ?
C45 C44 C49 C48 -2.2(9) . . . . ?
C47 C48 C49 C50 -178.3(7) . . . . ?
C47 C48 C49 C44 1.9(10) . . . . ?
C44 C49 C50 C51 -0.2(10) . . . . ?
C48 C49 C50 C51 179.9(6) . . . . ?
C49 C50 C51 C42 0.2(10) . . . . ?
C43 C42 C51 C50 1.1(10) . . . . ?
C38 C42 C51 C50 -176.0(6) . . . . ?
Cl6 C53 Cl1 Cl3 50.4(10) . . . . ?
Cl2 C53 Cl1 Cl3 -9.3(17) . . . . ?
Cl4 C53 Cl1 Cl3 67.7(10) . . . . ?
Cl5 C53 Cl1 Cl3 59.5(10) . . . . ?
Cl6 C53 Cl2 Cl3 36(2) . . . . ?
Cl1 C53 Cl2 Cl3 162(3) . . . . ?
Cl4 C53 Cl2 Cl3 49(2) . . . . ?
Cl5 C53 Cl2 Cl3 45(2) . . . . ?
C53 Cl2 Cl3 Cl1 -83(10) . . . . ?
C53 Cl1 Cl3 Cl2 93(10) . . . . ?
Cl6 C53 Cl3 Cl2 -145(2) . . . . ?
Cl1 C53 Cl3 Cl2 -9.6(18) . . . . ?
Cl4 C53 Cl3 Cl2 -136(2) . . . . ?
Cl5 C53 Cl3 Cl2 -138(2) . . . . ?
Cl6 C53 Cl3 Cl1 -135.8(9) . . . . ?
Cl2 C53 Cl3 Cl1 9.6(18) . . . . ?
Cl4 C53 Cl3 Cl1 -126.6(9) . . . . ?
Cl5 C53 Cl3 Cl1 -128.1(8) . . . . ?
Cl2 C53 Cl4 Cl6 -46(2) . . . . ?
Cl1 C53 Cl4 Cl6 -66(2) . . . . ?
Cl5 C53 Cl4 Cl6 -26(3) . . . . ?
Cl3 C53 Cl4 Cl6 -33(2) . . . . ?
Cl2 C53 Cl6 Cl4 138(2) . . . . ?
Cl1 C53 Cl6 Cl4 123(2) . . . . ?
Cl5 C53 Cl6 Cl4 37(5) . . . . ?
Cl3 C53 Cl6 Cl4 148(2) . . . . ?

_refine_diff_density_max         2.577
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.162



