# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_BB
_database_code_depnum_ccdc_archive 'CCDC 1973746'
loop_
_audit_author_name
_audit_author_address
'Dr. Bipul Sarma'
;Department of Chemical Sciences Tezpur University Tezpur 
India
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H29 Br F Ir N2 O'
_chemical_formula_weight         688.63

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'
Ir Ir -1.4442 7.9887 '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'
F F 0.0171 0.0103 '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                   11.135(6)
_cell_length_b                   16.187(9)
_cell_length_c                   14.755(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.165(8)
_cell_angle_gamma                90
_cell_volume                     2541(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1948
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.94

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.856
_shelx_estimated_absorpt_T_min   0.290
_shelx_estimated_absorpt_T_max   0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38113
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_av_R_equivalents  0.1518
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         29.076
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6584
_reflns_number_gt                3549
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] 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         6584
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2017
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.31732(4) 0.21836(2) 0.47928(3) 0.03502(17) Uani 1 1 d . . . . .
C4 C 0.4255(11) 0.0707(6) 0.5942(9) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.3384(14) -0.0298(7) 0.6718(10) 0.055(4) Uani 1 1 d . . . . .
H2 H 0.3456 -0.0775 0.7083 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4421(13) 0.0005(7) 0.6525(9) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.5204 -0.0242 0.6768 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2218(12) 0.0084(7) 0.6387(10) 0.050(3) Uani 1 1 d . . . . .
C1 C 0.2100(11) 0.0767(7) 0.5810(8) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.1310 0.1005 0.5564 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3143(11) 0.1123(6) 0.5576(9) 0.037(3) Uani 1 1 d . . . . .
C28 C 0.4981(10) 0.1772(6) 0.5122(8) 0.034(2) Uani 1 1 d . . . . .
N1 N 0.5278(8) 0.1067(5) 0.5662(7) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.6040(9) 0.1947(6) 0.4877(8) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.6493(12) 0.0830(7) 0.5776(9) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.6907 0.0379 0.6120 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6976(11) 0.1384(7) 0.5286(9) 0.045(3) Uani 1 1 d . . . . .
H7 H 0.7789 0.1385 0.5235 0.054 Uiso 1 1 calc R U . . .
Br1 Br 0.26862(15) 0.13509(9) 0.32785(11) 0.0639(4) Uani 1 1 d . . . . .
C21 C 0.4548(14) 0.3777(10) 0.6141(14) 0.090(6) Uani 1 1 d . . . . .
H21A H 0.4397 0.4346 0.6257 0.135 Uiso 1 1 calc R U . . .
H21B H 0.5231 0.3741 0.5870 0.135 Uiso 1 1 calc R U . . .
H21C H 0.4758 0.3477 0.6728 0.135 Uiso 1 1 calc R U . . .
C36 C 0.221(2) 0.2795(10) 0.6604(14) 0.116(9) Uani 1 1 d . . . . .
H36A H 0.2164 0.2207 0.6674 0.174 Uiso 1 1 calc R U . . .
H36B H 0.1451 0.3045 0.6654 0.174 Uiso 1 1 calc R U . . .
H36C H 0.2915 0.3008 0.7093 0.174 Uiso 1 1 calc R U . . .
C24 C 0.7575(13) 0.3402(8) 0.5601(11) 0.058(4) Uani 1 1 d . . . . .
H24 H 0.7410 0.3031 0.6031 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6138(12) 0.2598(8) 0.4186(9) 0.048(3) Uani 1 1 d . . . . .
H23A H 0.5310 0.2830 0.3893 0.058 Uiso 1 1 calc R U . . .
H23B H 0.6425 0.2348 0.3690 0.058 Uiso 1 1 calc R U . . .
C22 C 0.7034(11) 0.3290(7) 0.4648(11) 0.047(3) Uani 1 1 d . . . . .
F1 F 0.6736(10) 0.3769(6) 0.3086(8) 0.097(3) Uani 1 1 d . . . . .
O2 O 0.1246(9) -0.0297(6) 0.6622(8) 0.067(3) Uani 1 1 d . . . . .
C27 C 0.0048(14) 0.0109(10) 0.6387(12) 0.076(5) Uani 1 1 d . . . . .
H27A H 0.0157 0.0667 0.6617 0.114 Uiso 1 1 calc R U . . .
H27B H -0.0497 -0.0180 0.6677 0.114 Uiso 1 1 calc R U . . .
H27C H -0.0320 0.0112 0.5711 0.114 Uiso 1 1 calc R U . . .
C34 C 0.1411(14) 0.2848(8) 0.4751(15) 0.065(4) Uani 1 1 d . . . . .
C32 C 0.3382(13) 0.3411(8) 0.5463(11) 0.055(4) Uani 1 1 d . . . . .
C31 C 0.3026(13) 0.3550(7) 0.4391(14) 0.066(5) Uani 1 1 d . . . . .
C30 C 0.1842(15) 0.3202(8) 0.4036(11) 0.061(4) Uani 1 1 d . . . . .
C35 C 0.3741(19) 0.4101(9) 0.3892(16) 0.108(8) Uani 1 1 d . . . . .
H35A H 0.3388 0.4045 0.3218 0.162 Uiso 1 1 calc R U . . .
H35B H 0.4609 0.3939 0.4073 0.162 Uiso 1 1 calc R U . . .
H35C H 0.3678 0.4666 0.4071 0.162 Uiso 1 1 calc R U . . .
C37 C 0.0111(16) 0.2485(10) 0.4573(17) 0.099(7) Uani 1 1 d . . . . .
H37A H -0.0470 0.2916 0.4600 0.149 Uiso 1 1 calc R U . . .
H37B H 0.0123 0.2078 0.5048 0.149 Uiso 1 1 calc R U . . .
H37C H -0.0146 0.2231 0.3958 0.149 Uiso 1 1 calc R U . . .
C33 C 0.112(2) 0.3200(12) 0.2978(13) 0.119(9) Uani 1 1 d . . . . .
H33A H 0.0680 0.3713 0.2812 0.179 Uiso 1 1 calc R U . . .
H33B H 0.0535 0.2751 0.2842 0.179 Uiso 1 1 calc R U . . .
H33C H 0.1707 0.3136 0.2616 0.179 Uiso 1 1 calc R U . . .
C43 C 0.7288(14) 0.3881(8) 0.4056(12) 0.059(4) Uani 1 1 d . . . . .
C41 C 0.8394(15) 0.4088(9) 0.5938(13) 0.076(5) Uani 1 1 d . . . . .
H41 H 0.8801 0.4154 0.6582 0.091 Uiso 1 1 calc R U . . .
C40 C 0.8566(17) 0.4651(9) 0.5285(17) 0.084(6) Uani 1 1 d . . . . .
H40 H 0.9042 0.5122 0.5503 0.101 Uiso 1 1 calc R U . . .
C39 C 0.8063(16) 0.4540(9) 0.4337(15) 0.079(5) Uani 1 1 d . . . . .
H39 H 0.8240 0.4898 0.3901 0.095 Uiso 1 1 calc R U . . .
C42 C 0.2371(14) 0.2991(7) 0.5638(10) 0.049(3) Uani 1 1 d . . . . .


_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 C28 2.039(11) . ?
Ir1 C29 2.076(10) . ?
Ir1 C42 2.173(12) . ?
Ir1 C32 2.200(13) . ?
Ir1 C34 2.222(13) . ?
Ir1 C30 2.277(12) . ?
Ir1 C31 2.283(12) . ?
Ir1 Br1 2.5275(19) . ?
C4 C29 1.372(15) . ?
C4 C3 1.405(15) . ?
C4 N1 1.444(13) . ?
C2 C3 1.361(17) . ?
C2 C5 1.389(18) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C5 O2 1.375(13) . ?
C5 C1 1.378(16) . ?
C1 C29 1.427(15) . ?
C1 H1 0.9300 . ?
C28 N2 1.362(14) . ?
C28 N1 1.374(13) . ?
N1 C8 1.369(14) . ?
N2 C7 1.382(14) . ?
N2 C23 1.492(15) . ?
C8 C7 1.359(17) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C21 C32 1.507(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C36 C42 1.52(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C24 C22 1.369(19) . ?
C24 C41 1.430(18) . ?
C24 H24 0.9300 . ?
C23 C22 1.520(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 C43 1.381(17) . ?
F1 C43 1.392(18) . ?
O2 C27 1.436(17) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C34 C30 1.40(2) . ?
C34 C42 1.44(2) . ?
C34 C37 1.51(2) . ?
C32 C42 1.404(19) . ?
C32 C31 1.53(2) . ?
C31 C30 1.39(2) . ?
C31 C35 1.523(18) . ?
C30 C33 1.53(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C43 C39 1.36(2) . ?
C41 C40 1.38(2) . ?
C41 H41 0.9300 . ?
C40 C39 1.36(3) . ?
C40 H40 0.9300 . ?
C39 H39 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
C28 Ir1 C29 76.9(4) . . ?
C28 Ir1 C42 127.2(5) . . ?
C29 Ir1 C42 95.8(5) . . ?
C28 Ir1 C32 102.8(5) . . ?
C29 Ir1 C32 120.9(5) . . ?
C42 Ir1 C32 37.4(5) . . ?
C28 Ir1 C34 165.1(6) . . ?
C29 Ir1 C34 104.9(5) . . ?
C42 Ir1 C34 38.3(6) . . ?
C32 Ir1 C34 63.3(5) . . ?
C28 Ir1 C30 143.9(5) . . ?
C29 Ir1 C30 139.2(5) . . ?
C42 Ir1 C30 61.8(5) . . ?
C32 Ir1 C30 62.2(5) . . ?
C34 Ir1 C30 36.3(6) . . ?
C28 Ir1 C31 111.7(4) . . ?
C29 Ir1 C31 159.1(5) . . ?
C42 Ir1 C31 63.7(5) . . ?
C32 Ir1 C31 39.8(6) . . ?
C34 Ir1 C31 61.9(5) . . ?
C30 Ir1 C31 35.4(5) . . ?
C28 Ir1 Br1 88.6(3) . . ?
C29 Ir1 Br1 91.0(3) . . ?
C42 Ir1 Br1 144.2(4) . . ?
C32 Ir1 Br1 147.7(4) . . ?
C34 Ir1 Br1 106.0(5) . . ?
C30 Ir1 Br1 90.8(4) . . ?
C31 Ir1 Br1 107.9(5) . . ?
C29 C4 C3 125.3(11) . . ?
C29 C4 N1 112.7(9) . . ?
C3 C4 N1 122.0(10) . . ?
C3 C2 C5 121.9(12) . . ?
C3 C2 H2 119.1 . . ?
C5 C2 H2 119.1 . . ?
C2 C3 C4 117.0(12) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
O2 C5 C1 125.2(12) . . ?
O2 C5 C2 115.8(11) . . ?
C1 C5 C2 118.9(11) . . ?
C5 C1 C29 122.5(11) . . ?
C5 C1 H1 118.8 . . ?
C29 C1 H1 118.8 . . ?
C4 C29 C1 114.3(10) . . ?
C4 C29 Ir1 117.6(8) . . ?
C1 C29 Ir1 128.1(8) . . ?
N2 C28 N1 104.4(9) . . ?
N2 C28 Ir1 137.7(8) . . ?
N1 C28 Ir1 117.5(8) . . ?
C8 N1 C28 111.3(9) . . ?
C8 N1 C4 133.4(9) . . ?
C28 N1 C4 115.2(9) . . ?
C28 N2 C7 110.3(10) . . ?
C28 N2 C23 124.9(10) . . ?
C7 N2 C23 124.5(10) . . ?
C7 C8 N1 106.3(10) . . ?
C7 C8 H8 126.8 . . ?
N1 C8 H8 126.8 . . ?
C8 C7 N2 107.6(10) . . ?
C8 C7 H7 126.2 . . ?
N2 C7 H7 126.2 . . ?
C32 C21 H21A 109.5 . . ?
C32 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C32 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C36 H36A 109.5 . . ?
C42 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C42 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C24 C41 120.1(14) . . ?
C22 C24 H24 119.9 . . ?
C41 C24 H24 119.9 . . ?
N2 C23 C22 112.6(11) . . ?
N2 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C22 C43 116.6(13) . . ?
C24 C22 C23 126.1(11) . . ?
C43 C22 C23 117.2(14) . . ?
C5 O2 C27 118.6(10) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C34 C42 106.9(13) . . ?
C30 C34 C37 123.4(18) . . ?
C42 C34 C37 129.3(18) . . ?
C30 C34 Ir1 74.0(8) . . ?
C42 C34 Ir1 69.0(7) . . ?
C37 C34 Ir1 127.6(10) . . ?
C42 C32 C21 130.4(15) . . ?
C42 C32 C31 106.6(12) . . ?
C21 C32 C31 122.6(14) . . ?
C42 C32 Ir1 70.2(7) . . ?
C21 C32 Ir1 127.5(10) . . ?
C31 C32 Ir1 73.0(7) . . ?
C30 C31 C35 129.1(18) . . ?
C30 C31 C32 105.0(13) . . ?
C35 C31 C32 125.0(15) . . ?
C30 C31 Ir1 72.1(7) . . ?
C35 C31 Ir1 133.3(9) . . ?
C32 C31 Ir1 67.2(7) . . ?
C31 C30 C34 112.3(15) . . ?
C31 C30 C33 122.6(18) . . ?
C34 C30 C33 125.1(17) . . ?
C31 C30 Ir1 72.5(8) . . ?
C34 C30 Ir1 69.7(7) . . ?
C33 C30 Ir1 124.6(11) . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C43 C22 125.5(17) . . ?
C39 C43 F1 117.7(14) . . ?
C22 C43 F1 116.7(13) . . ?
C40 C41 C24 118.5(17) . . ?
C40 C41 H41 120.8 . . ?
C24 C41 H41 120.8 . . ?
C39 C40 C41 122.1(15) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C39 C43 116.8(16) . . ?
C40 C39 H39 121.6 . . ?
C43 C39 H39 121.6 . . ?
C32 C42 C34 109.2(13) . . ?
C32 C42 C36 126.6(17) . . ?
C34 C42 C36 123.8(16) . . ?
C32 C42 Ir1 72.4(7) . . ?
C34 C42 Ir1 72.7(8) . . ?
C36 C42 Ir1 126.5(10) . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -3.777
_refine_diff_density_rms         0.262

