# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_190509f
_database_code_depnum_ccdc_archive 'CCDC 1948627'
loop_
_audit_author_name
_audit_author_address
AA
;CCDC
China
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.50 H33 Cl2 F6 Ir N3 P'
_chemical_formula_weight         897.71

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pcca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   27.215(3)
_cell_length_b                   19.8345(17)
_cell_length_c                   12.9815(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7007.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8930
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      27.236

_exptl_crystal_description       crystal
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3528
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.2735
_exptl_absorpt_correction_T_max  0.5118
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32605
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6185
_reflns_number_gt                4155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+38.2881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6185
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.123535(11) 0.167716(17) 0.36544(3) 0.03528(14) Uani 1 1 d . . .
Cl1 Cl 0.05235(8) 0.16577(11) 0.47475(19) 0.0457(5) Uani 1 1 d . . .
Cl2 Cl 0.2351(5) 0.5693(4) 0.1697(8) 0.295(6) Uani 1 1 d . . .
F1 F 0.1705(3) 0.9046(4) 0.3524(7) 0.118(3) Uani 1 1 d . . .
F2 F 0.1342(4) 0.7983(5) 0.5139(8) 0.144(4) Uani 1 1 d . . .
F3 F 0.1156(4) 0.9041(4) 0.4651(9) 0.155(4) Uani 1 1 d . . .
F4 F 0.1953(5) 0.8807(6) 0.5017(9) 0.177(5) Uani 1 1 d . . .
F5 F 0.1925(3) 0.7992(5) 0.3964(9) 0.140(4) Uani 1 1 d . . .
F6 F 0.1186(4) 0.8220(5) 0.3493(8) 0.130(4) Uani 1 1 d . . .
N1 N 0.0899(2) 0.0901(4) 0.2799(6) 0.0388(17) Uani 1 1 d . . .
N2 N 0.0809(2) 0.2199(4) 0.2544(5) 0.0372(17) Uani 1 1 d . . .
N3 N 0.0849(3) 0.5021(4) 0.2522(7) 0.062(2) Uani 1 1 d . . .
P1 P 0.15388(12) 0.85057(15) 0.4363(2) 0.0609(8) Uani 1 1 d . . .
C1 C 0.0592(3) 0.1814(4) 0.1870(7) 0.040(2) Uani 1 1 d . . .
H1 H 0.0413 0.2001 0.1330 0.048 Uiso 1 1 calc R . .
C2 C 0.0634(3) 0.1089(4) 0.1979(7) 0.035(2) Uani 1 1 d . . .
C3 C 0.0422(3) 0.0633(5) 0.1317(7) 0.048(2) Uani 1 1 d . . .
H3 H 0.0244 0.0777 0.0747 0.057 Uiso 1 1 calc R . .
C4 C 0.0482(3) -0.0046(5) 0.1522(8) 0.053(2) Uani 1 1 d . . .
H4 H 0.0346 -0.0368 0.1086 0.063 Uiso 1 1 calc R . .
C5 C 0.0740(4) -0.0236(5) 0.2362(8) 0.056(3) Uani 1 1 d . . .
H5 H 0.0778 -0.0692 0.2507 0.067 Uiso 1 1 calc R . .
C6 C 0.0947(3) 0.0237(5) 0.3009(8) 0.049(2) Uani 1 1 d . . .
H6 H 0.1119 0.0099 0.3591 0.059 Uiso 1 1 calc R . .
C7 C 0.0782(3) 0.2912(4) 0.2487(7) 0.040(2) Uani 1 1 d . . .
C8 C 0.0668(3) 0.3264(5) 0.3367(7) 0.044(2) Uani 1 1 d . . .
H8 H 0.0583 0.3032 0.3963 0.053 Uiso 1 1 calc R . .
C9 C 0.0678(4) 0.3957(5) 0.3372(8) 0.053(3) Uani 1 1 d . . .
H9 H 0.0606 0.4192 0.3974 0.063 Uiso 1 1 calc R . .
C10 C 0.0796(4) 0.4306(5) 0.2486(8) 0.050(2) Uani 1 1 d . . .
C11 C 0.0894(4) 0.3956(5) 0.1591(8) 0.054(3) Uani 1 1 d . . .
H11 H 0.0968 0.4187 0.0988 0.064 Uiso 1 1 calc R . .
C12 C 0.0881(4) 0.3257(5) 0.1594(7) 0.047(2) Uani 1 1 d . . .
H12 H 0.0941 0.3021 0.0987 0.056 Uiso 1 1 calc R . .
C13 C 0.1159(4) 0.5337(6) 0.3199(11) 0.070(3) Uani 1 1 d . . .
C14 C 0.1480(5) 0.5099(7) 0.3959(10) 0.081(4) Uani 1 1 d . . .
H14 H 0.1500 0.4640 0.4102 0.097 Uiso 1 1 calc R . .
C15 C 0.1768(5) 0.5555(8) 0.4497(12) 0.097(5) Uani 1 1 d . . .
H15 H 0.1994 0.5400 0.4980 0.117 Uiso 1 1 calc R . .
C16 C 0.1722(6) 0.6245(8) 0.4319(13) 0.097(5) Uani 1 1 d . . .
H16 H 0.1908 0.6542 0.4713 0.116 Uiso 1 1 calc R . .
C17 C 0.1416(6) 0.6498(7) 0.3590(12) 0.089(4) Uani 1 1 d . . .
H17 H 0.1399 0.6961 0.3480 0.107 Uiso 1 1 calc R . .
C18 C 0.1120(5) 0.6050(6) 0.2991(11) 0.074(4) Uani 1 1 d . . .
C19 C 0.0774(5) 0.6131(6) 0.2179(10) 0.070(3) Uani 1 1 d . . .
C20 C 0.0614(4) 0.5496(5) 0.1910(9) 0.061(3) Uani 1 1 d . . .
C21 C 0.0247(5) 0.5401(6) 0.1189(9) 0.069(3) Uani 1 1 d . . .
H21 H 0.0142 0.4971 0.1012 0.082 Uiso 1 1 calc R . .
C22 C 0.0040(5) 0.5973(6) 0.0737(10) 0.081(4) Uani 1 1 d . . .
H22 H -0.0203 0.5925 0.0239 0.097 Uiso 1 1 calc R . .
C23 C 0.0195(6) 0.6613(6) 0.1027(11) 0.083(4) Uani 1 1 d . . .
H23 H 0.0043 0.6988 0.0738 0.099 Uiso 1 1 calc R . .
C24 C 0.0559(5) 0.6707(6) 0.1714(11) 0.077(4) Uani 1 1 d . . .
H24 H 0.0666 0.7138 0.1879 0.092 Uiso 1 1 calc R . .
C25 C 0.1986(3) 0.1355(5) 0.3434(8) 0.051(3) Uani 1 1 d . . .
C26 C 0.1952(3) 0.2058(5) 0.3277(8) 0.050(2) Uani 1 1 d . . .
C27 C 0.1799(3) 0.2372(5) 0.4213(9) 0.054(3) Uani 1 1 d . . .
C28 C 0.1735(4) 0.1856(6) 0.4957(8) 0.055(3) Uani 1 1 d . . .
C29 C 0.1842(3) 0.1227(5) 0.4481(9) 0.052(3) Uani 1 1 d . . .
C30 C 0.2148(4) 0.0835(6) 0.2667(10) 0.080(4) Uani 1 1 d . . .
H30A H 0.1989 0.0917 0.2019 0.120 Uiso 1 1 calc R . .
H30B H 0.2062 0.0394 0.2912 0.120 Uiso 1 1 calc R . .
H30C H 0.2498 0.0862 0.2578 0.120 Uiso 1 1 calc R . .
C31 C 0.2106(4) 0.2426(6) 0.2305(10) 0.080(4) Uani 1 1 d . . .
H31A H 0.2447 0.2546 0.2352 0.120 Uiso 1 1 calc R . .
H31B H 0.1912 0.2827 0.2228 0.120 Uiso 1 1 calc R . .
H31C H 0.2057 0.2139 0.1719 0.120 Uiso 1 1 calc R . .
C32 C 0.1775(4) 0.3116(6) 0.4416(12) 0.089(4) Uani 1 1 d . . .
H32A H 0.1508 0.3210 0.4878 0.133 Uiso 1 1 calc R . .
H32B H 0.1724 0.3352 0.3779 0.133 Uiso 1 1 calc R . .
H32C H 0.2078 0.3263 0.4720 0.133 Uiso 1 1 calc R . .
C33 C 0.1587(4) 0.1957(8) 0.6028(10) 0.086(4) Uani 1 1 d . . .
H33A H 0.1834 0.1774 0.6477 0.129 Uiso 1 1 calc R . .
H33B H 0.1280 0.1731 0.6151 0.129 Uiso 1 1 calc R . .
H33C H 0.1549 0.2430 0.6161 0.129 Uiso 1 1 calc R . .
C34 C 0.1871(4) 0.0572(6) 0.5027(10) 0.086(4) Uani 1 1 d . . .
H34A H 0.2183 0.0537 0.5370 0.129 Uiso 1 1 calc R . .
H34B H 0.1839 0.0211 0.4540 0.129 Uiso 1 1 calc R . .
H34C H 0.1612 0.0544 0.5526 0.129 Uiso 1 1 calc R . .
C35 C 0.2500 0.5000 0.238(2) 0.155(10) Uani 1 2 d S . .
H35A H 0.2775 0.5111 0.2821 0.186 Uiso 0.50 1 calc PR . .
H35B H 0.2225 0.4889 0.2821 0.186 Uiso 0.50 1 calc PR . .


_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 N1 2.107(7) . ?
Ir1 N2 2.121(7) . ?
Ir1 C25 2.160(9) . ?
Ir1 C29 2.162(9) . ?
Ir1 C27 2.185(9) . ?
Ir1 C28 2.198(9) . ?
Ir1 Cl1 2.402(2) . ?
Cl2 C35 1.685(17) . ?
F1 P1 1.594(8) . ?
F2 P1 1.542(8) . ?
F3 P1 1.534(9) . ?
F4 P1 1.532(10) . ?
F5 P1 1.553(9) . ?
F6 P1 1.586(9) . ?
N1 C2 1.341(10) . ?
N1 C6 1.350(11) . ?
N2 C1 1.302(11) . ?
N2 C7 1.418(11) . ?
N3 C13 1.370(14) . ?
N3 C20 1.388(14) . ?
N3 C10 1.426(12) . ?
C1 C2 1.449(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(12) . ?
C3 C4 1.382(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.373(12) . ?
C7 C8 1.374(12) . ?
C8 C9 1.376(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(13) . ?
C11 C12 1.387(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.400(18) . ?
C13 C18 1.443(17) . ?
C14 C15 1.386(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.430(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(18) . ?
C19 C20 1.378(15) . ?
C19 C24 1.418(17) . ?
C20 C21 1.382(16) . ?
C21 C22 1.395(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.34(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.412(14) . ?
C25 C29 1.438(14) . ?
C25 C30 1.500(14) . ?
C26 C27 1.427(14) . ?
C26 C31 1.518(15) . ?
C27 C28 1.417(15) . ?
C27 C32 1.502(14) . ?
C28 C29 1.423(14) . ?
C28 C33 1.462(15) . ?
C29 C34 1.482(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 Cl2 1.685(17) 2_565 ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

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
N1 Ir1 N2 76.2(3) . . ?
N1 Ir1 C25 97.1(3) . . ?
N2 Ir1 C25 124.9(3) . . ?
N1 Ir1 C29 106.9(3) . . ?
N2 Ir1 C29 163.2(4) . . ?
C25 Ir1 C29 38.9(4) . . ?
N1 Ir1 C27 160.1(3) . . ?
N2 Ir1 C27 107.6(3) . . ?
C25 Ir1 C27 64.3(4) . . ?
C29 Ir1 C27 63.9(4) . . ?
N1 Ir1 C28 142.3(4) . . ?
N2 Ir1 C28 141.5(4) . . ?
C25 Ir1 C28 64.2(4) . . ?
C29 Ir1 C28 38.1(4) . . ?
C27 Ir1 C28 37.7(4) . . ?
N1 Ir1 Cl1 87.1(2) . . ?
N2 Ir1 Cl1 88.15(19) . . ?
C25 Ir1 Cl1 146.8(3) . . ?
C29 Ir1 Cl1 108.4(3) . . ?
C27 Ir1 Cl1 112.4(3) . . ?
C28 Ir1 Cl1 92.7(3) . . ?
C2 N1 C6 118.9(7) . . ?
C2 N1 Ir1 116.7(6) . . ?
C6 N1 Ir1 124.4(6) . . ?
C1 N2 C7 121.8(7) . . ?
C1 N2 Ir1 114.7(6) . . ?
C7 N2 Ir1 123.4(6) . . ?
C13 N3 C20 109.9(10) . . ?
C13 N3 C10 122.6(10) . . ?
C20 N3 C10 127.6(10) . . ?
F4 P1 F3 95.4(7) . . ?
F4 P1 F2 99.0(7) . . ?
F3 P1 F2 94.1(5) . . ?
F4 P1 F5 86.7(7) . . ?
F3 P1 F5 174.4(6) . . ?
F2 P1 F5 90.7(6) . . ?
F4 P1 F6 168.1(7) . . ?
F3 P1 F6 90.6(6) . . ?
F2 P1 F6 90.8(6) . . ?
F5 P1 F6 86.4(6) . . ?
F4 P1 F1 84.6(6) . . ?
F3 P1 F1 83.9(5) . . ?
F2 P1 F1 176.0(6) . . ?
F5 P1 F1 91.2(5) . . ?
F6 P1 F1 85.8(5) . . ?
N2 C1 C2 118.7(8) . . ?
N2 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
N1 C2 C3 122.6(8) . . ?
N1 C2 C1 113.3(8) . . ?
C3 C2 C1 124.1(8) . . ?
C2 C3 C4 118.2(9) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.0(9) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C6 C5 120.1(9) . . ?
N1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.6(9) . . ?
C12 C7 N2 122.0(8) . . ?
C8 C7 N2 118.3(8) . . ?
C7 C8 C9 120.5(9) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.1(9) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.6(9) . . ?
C11 C10 N3 120.6(9) . . ?
C9 C10 N3 119.6(9) . . ?
C10 C11 C12 119.8(9) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.3(9) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N3 C13 C14 133.0(12) . . ?
N3 C13 C18 106.4(12) . . ?
C14 C13 C18 120.6(12) . . ?
C15 C14 C13 119.1(13) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.5(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 122.3(15) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 119.7(14) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 134.8(13) . . ?
C19 C18 C13 107.4(11) . . ?
C17 C18 C13 117.8(14) . . ?
C20 C19 C24 119.9(14) . . ?
C20 C19 C18 107.0(11) . . ?
C24 C19 C18 132.9(12) . . ?
C19 C20 C21 121.6(12) . . ?
C19 C20 N3 109.3(12) . . ?
C21 C20 N3 128.9(10) . . ?
C20 C21 C22 117.8(12) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C23 C22 C21 120.3(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 122.0(13) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C19 118.4(12) . . ?
C23 C24 H24 120.8 . . ?
C19 C24 H24 120.8 . . ?
C26 C25 C29 107.0(9) . . ?
C26 C25 C30 127.0(11) . . ?
C29 C25 C30 125.9(10) . . ?
C26 C25 Ir1 70.4(5) . . ?
C29 C25 Ir1 70.6(5) . . ?
C30 C25 Ir1 124.7(7) . . ?
C25 C26 C27 109.1(9) . . ?
C25 C26 C31 125.2(10) . . ?
C27 C26 C31 125.3(10) . . ?
C28 C27 C26 107.5(9) . . ?
C28 C27 C32 125.8(11) . . ?
C26 C27 C32 126.2(11) . . ?
C28 C27 Ir1 71.6(5) . . ?
C26 C27 Ir1 69.3(5) . . ?
C32 C27 Ir1 130.4(7) . . ?
C27 C28 C29 108.2(9) . . ?
C27 C28 C33 125.7(11) . . ?
C29 C28 C33 126.1(11) . . ?
C27 C28 Ir1 70.7(5) . . ?
C29 C28 Ir1 69.6(5) . . ?
C33 C28 Ir1 125.7(8) . . ?
C28 C29 C25 108.1(9) . . ?
C28 C29 C34 124.9(11) . . ?
C25 C29 C34 126.3(10) . . ?
C28 C29 Ir1 72.3(5) . . ?
C25 C29 Ir1 70.5(5) . . ?
C34 C29 Ir1 129.9(7) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2 C35 Cl2 116.7(18) 2_565 . ?
Cl2 C35 H35A 108.1 2_565 . ?
Cl2 C35 H35A 108.1 . . ?
Cl2 C35 H35B 108.1 2_565 . ?
Cl2 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?

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
N2 Ir1 N1 C2 5.1(6) . . . . ?
C25 Ir1 N1 C2 -119.1(6) . . . . ?
C29 Ir1 N1 C2 -157.7(6) . . . . ?
C27 Ir1 N1 C2 -98.4(11) . . . . ?
C28 Ir1 N1 C2 -175.4(6) . . . . ?
Cl1 Ir1 N1 C2 93.9(6) . . . . ?
N2 Ir1 N1 C6 -176.7(8) . . . . ?
C25 Ir1 N1 C6 59.0(8) . . . . ?
C29 Ir1 N1 C6 20.4(8) . . . . ?
C27 Ir1 N1 C6 79.7(13) . . . . ?
C28 Ir1 N1 C6 2.7(10) . . . . ?
Cl1 Ir1 N1 C6 -87.9(7) . . . . ?
N1 Ir1 N2 C1 -4.8(6) . . . . ?
C25 Ir1 N2 C1 84.3(7) . . . . ?
C29 Ir1 N2 C1 98.0(12) . . . . ?
C27 Ir1 N2 C1 154.9(6) . . . . ?
C28 Ir1 N2 C1 175.8(6) . . . . ?
Cl1 Ir1 N2 C1 -92.2(6) . . . . ?
N1 Ir1 N2 C7 179.1(7) . . . . ?
C25 Ir1 N2 C7 -91.8(7) . . . . ?
C29 Ir1 N2 C7 -78.2(13) . . . . ?
C27 Ir1 N2 C7 -21.3(7) . . . . ?
C28 Ir1 N2 C7 -0.4(9) . . . . ?
Cl1 Ir1 N2 C7 91.6(6) . . . . ?
C7 N2 C1 C2 -179.8(7) . . . . ?
Ir1 N2 C1 C2 4.0(10) . . . . ?
C6 N1 C2 C3 -2.6(13) . . . . ?
Ir1 N1 C2 C3 175.6(7) . . . . ?
C6 N1 C2 C1 177.1(8) . . . . ?
Ir1 N1 C2 C1 -4.7(9) . . . . ?
N2 C1 C2 N1 0.4(11) . . . . ?
N2 C1 C2 C3 -179.9(8) . . . . ?
N1 C2 C3 C4 1.0(13) . . . . ?
C1 C2 C3 C4 -178.6(8) . . . . ?
C2 C3 C4 C5 0.6(14) . . . . ?
C3 C4 C5 C6 -0.6(15) . . . . ?
C2 N1 C6 C5 2.5(13) . . . . ?
Ir1 N1 C6 C5 -175.5(7) . . . . ?
C4 C5 C6 N1 -1.0(15) . . . . ?
C1 N2 C7 C12 -49.8(12) . . . . ?
Ir1 N2 C7 C12 126.1(8) . . . . ?
C1 N2 C7 C8 132.3(9) . . . . ?
Ir1 N2 C7 C8 -51.8(10) . . . . ?
C12 C7 C8 C9 -3.5(14) . . . . ?
N2 C7 C8 C9 174.5(8) . . . . ?
C7 C8 C9 C10 1.0(15) . . . . ?
C8 C9 C10 C11 1.3(16) . . . . ?
C8 C9 C10 N3 -174.4(9) . . . . ?
C13 N3 C10 C11 -121.4(12) . . . . ?
C20 N3 C10 C11 58.1(15) . . . . ?
C13 N3 C10 C9 54.2(14) . . . . ?
C20 N3 C10 C9 -126.3(11) . . . . ?
C9 C10 C11 C12 -1.2(16) . . . . ?
N3 C10 C11 C12 174.5(9) . . . . ?
C8 C7 C12 C11 3.6(15) . . . . ?
N2 C7 C12 C11 -174.3(9) . . . . ?
C10 C11 C12 C7 -1.3(16) . . . . ?
C20 N3 C13 C14 -179.2(13) . . . . ?
C10 N3 C13 C14 0.4(19) . . . . ?
C20 N3 C13 C18 -0.6(12) . . . . ?
C10 N3 C13 C18 178.9(9) . . . . ?
N3 C13 C14 C15 176.9(12) . . . . ?
C18 C13 C14 C15 -1.4(19) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 -179.0(14) . . . . ?
C16 C17 C18 C13 0.4(19) . . . . ?
N3 C13 C18 C19 0.4(13) . . . . ?
C14 C13 C18 C19 179.2(11) . . . . ?
N3 C13 C18 C17 -179.1(10) . . . . ?
C14 C13 C18 C17 -0.3(18) . . . . ?
C17 C18 C19 C20 179.3(13) . . . . ?
C13 C18 C19 C20 -0.1(13) . . . . ?
C17 C18 C19 C24 -7(2) . . . . ?
C13 C18 C19 C24 173.9(12) . . . . ?
C24 C19 C20 C21 0.3(17) . . . . ?
C18 C19 C20 C21 175.2(10) . . . . ?
C24 C19 C20 N3 -175.2(10) . . . . ?
C18 C19 C20 N3 -0.3(12) . . . . ?
C13 N3 C20 C19 0.6(12) . . . . ?
C10 N3 C20 C19 -178.9(9) . . . . ?
C13 N3 C20 C21 -174.5(11) . . . . ?
C10 N3 C20 C21 6.0(18) . . . . ?
C19 C20 C21 C22 -0.1(16) . . . . ?
N3 C20 C21 C22 174.5(10) . . . . ?
C20 C21 C22 C23 -1.3(17) . . . . ?
C21 C22 C23 C24 2.7(19) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C20 C19 C24 C23 1.0(18) . . . . ?
C18 C19 C24 C23 -172.4(13) . . . . ?
N1 Ir1 C25 C26 134.8(6) . . . . ?
N2 Ir1 C25 C26 56.7(7) . . . . ?
C29 Ir1 C25 C26 -117.1(8) . . . . ?
C27 Ir1 C25 C26 -37.5(6) . . . . ?
C28 Ir1 C25 C26 -79.6(6) . . . . ?
Cl1 Ir1 C25 C26 -129.5(6) . . . . ?
N1 Ir1 C25 C29 -108.1(6) . . . . ?
N2 Ir1 C25 C29 173.8(5) . . . . ?
C27 Ir1 C25 C29 79.6(6) . . . . ?
C28 Ir1 C25 C29 37.5(6) . . . . ?
Cl1 Ir1 C25 C29 -12.5(9) . . . . ?
N1 Ir1 C25 C30 12.7(10) . . . . ?
N2 Ir1 C25 C30 -65.4(11) . . . . ?
C29 Ir1 C25 C30 120.9(12) . . . . ?
C27 Ir1 C25 C30 -159.6(11) . . . . ?
C28 Ir1 C25 C30 158.4(11) . . . . ?
Cl1 Ir1 C25 C30 108.4(10) . . . . ?
C29 C25 C26 C27 1.2(10) . . . . ?
C30 C25 C26 C27 -178.0(9) . . . . ?
Ir1 C25 C26 C27 62.7(6) . . . . ?
C29 C25 C26 C31 175.1(9) . . . . ?
C30 C25 C26 C31 -4.1(15) . . . . ?
Ir1 C25 C26 C31 -123.4(9) . . . . ?
C25 C26 C27 C28 -0.4(10) . . . . ?
C31 C26 C27 C28 -174.3(9) . . . . ?
C25 C26 C27 C32 172.2(9) . . . . ?
C31 C26 C27 C32 -1.7(15) . . . . ?
C25 C26 C27 Ir1 -62.2(6) . . . . ?
C31 C26 C27 Ir1 124.0(9) . . . . ?
N1 Ir1 C27 C28 -103.3(11) . . . . ?
N2 Ir1 C27 C28 158.7(6) . . . . ?
C25 Ir1 C27 C28 -80.4(6) . . . . ?
C29 Ir1 C27 C28 -37.0(6) . . . . ?
Cl1 Ir1 C27 C28 63.3(6) . . . . ?
N1 Ir1 C27 C26 14.4(14) . . . . ?
N2 Ir1 C27 C26 -83.6(6) . . . . ?
C25 Ir1 C27 C26 37.3(6) . . . . ?
C29 Ir1 C27 C26 80.7(6) . . . . ?
C28 Ir1 C27 C26 117.7(9) . . . . ?
Cl1 Ir1 C27 C26 -179.0(5) . . . . ?
N1 Ir1 C27 C32 134.9(12) . . . . ?
N2 Ir1 C27 C32 37.0(13) . . . . ?
C25 Ir1 C27 C32 157.9(14) . . . . ?
C29 Ir1 C27 C32 -158.7(13) . . . . ?
C28 Ir1 C27 C32 -121.7(15) . . . . ?
Cl1 Ir1 C27 C32 -58.4(13) . . . . ?
C26 C27 C28 C29 -0.6(10) . . . . ?
C32 C27 C28 C29 -173.3(9) . . . . ?
Ir1 C27 C28 C29 59.7(6) . . . . ?
C26 C27 C28 C33 179.0(9) . . . . ?
C32 C27 C28 C33 6.4(16) . . . . ?
Ir1 C27 C28 C33 -120.6(10) . . . . ?
C26 C27 C28 Ir1 -60.3(6) . . . . ?
C32 C27 C28 Ir1 127.0(10) . . . . ?
N1 Ir1 C28 C27 147.1(6) . . . . ?
N2 Ir1 C28 C27 -33.8(9) . . . . ?
C25 Ir1 C28 C27 80.7(7) . . . . ?
C29 Ir1 C28 C27 118.9(9) . . . . ?
Cl1 Ir1 C28 C27 -124.2(6) . . . . ?
N1 Ir1 C28 C29 28.2(9) . . . . ?
N2 Ir1 C28 C29 -152.7(6) . . . . ?
C25 Ir1 C28 C29 -38.2(6) . . . . ?
C27 Ir1 C28 C29 -118.9(9) . . . . ?
Cl1 Ir1 C28 C29 116.9(6) . . . . ?
N1 Ir1 C28 C33 -92.2(12) . . . . ?
N2 Ir1 C28 C33 86.9(12) . . . . ?
C25 Ir1 C28 C33 -158.7(12) . . . . ?
C29 Ir1 C28 C33 -120.4(14) . . . . ?
C27 Ir1 C28 C33 120.7(13) . . . . ?
Cl1 Ir1 C28 C33 -3.5(11) . . . . ?
C27 C28 C29 C25 1.4(10) . . . . ?
C33 C28 C29 C25 -178.3(10) . . . . ?
Ir1 C28 C29 C25 61.8(6) . . . . ?
C27 C28 C29 C34 172.9(9) . . . . ?
C33 C28 C29 C34 -6.7(16) . . . . ?
Ir1 C28 C29 C34 -126.7(10) . . . . ?
C27 C28 C29 Ir1 -60.4(7) . . . . ?
C33 C28 C29 Ir1 120.0(10) . . . . ?
C26 C25 C29 C28 -1.6(10) . . . . ?
C30 C25 C29 C28 177.7(9) . . . . ?
Ir1 C25 C29 C28 -62.9(6) . . . . ?
C26 C25 C29 C34 -173.0(9) . . . . ?
C30 C25 C29 C34 6.3(16) . . . . ?
Ir1 C25 C29 C34 125.7(10) . . . . ?
C26 C25 C29 Ir1 61.3(6) . . . . ?
C30 C25 C29 Ir1 -119.4(10) . . . . ?
N1 Ir1 C29 C28 -162.4(6) . . . . ?
N2 Ir1 C29 C28 99.4(13) . . . . ?
C25 Ir1 C29 C28 117.3(9) . . . . ?
C27 Ir1 C29 C28 36.6(6) . . . . ?
Cl1 Ir1 C29 C28 -69.8(6) . . . . ?
N1 Ir1 C29 C25 80.2(6) . . . . ?
N2 Ir1 C29 C25 -17.9(14) . . . . ?
C27 Ir1 C29 C25 -80.7(6) . . . . ?
C28 Ir1 C29 C25 -117.3(9) . . . . ?
Cl1 Ir1 C29 C25 172.8(5) . . . . ?
N1 Ir1 C29 C34 -41.3(12) . . . . ?
N2 Ir1 C29 C34 -139.5(12) . . . . ?
C25 Ir1 C29 C34 -121.6(13) . . . . ?
C27 Ir1 C29 C34 157.7(13) . . . . ?
C28 Ir1 C29 C34 121.1(14) . . . . ?
Cl1 Ir1 C29 C34 51.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.162
