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#$Date: 2022-01-03 22:16:21 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4519208
loop_
_publ_author_name
'You, Caifa'
'Wang, Xue-Qi'
'Zhou, Xiuwen'
'Yuan, Yi'
'Liao, Liang-Sheng'
'Liao, Yu-Chan'
'Chou, Pi-Tai'
'Chi, Yun'
_publ_section_title
;
 Homoleptic Ir(III) Phosphors with 2-Phenyl-1,2,4-triazol-3-ylidene
 Chelates for Efficient Blue Organic Light-Emitting Diodes.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              59023
_journal_page_last               59034
_journal_paper_doi               10.1021/acsami.1c17308
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C32 H25 Cl4 F9 Ir N9'
_chemical_formula_weight         1040.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                100.074(11)
_cell_angle_beta                 92.094(10)
_cell_angle_gamma                105.761(11)
_cell_formula_units_Z            2
_cell_length_a                   9.856(2)
_cell_length_b                   12.359(3)
_cell_length_c                   16.757(6)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    214(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.48
_cell_volume                     1926.5(9)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      214(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         2.389
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7883
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+2.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7140
_reflns_number_total             7883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c17308_si_005.cif
_cod_data_source_block           1_a
_cod_database_code               4519208
_shelx_shelxl_version_number     2016/6
_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'
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 0.29604(2) 0.28806(2) 0.29184(2) 0.02245(6) Uani 1 1 d . . . . .
F1 F 0.1523(5) 0.0706(5) 0.5680(3) 0.1030(17) Uani 1 1 d . . . . .
F2 F -0.0389(5) 0.0945(5) 0.5999(3) 0.1076(18) Uani 1 1 d . . . . .
F3 F 0.1471(8) 0.2159(4) 0.6496(3) 0.147(3) Uani 1 1 d . . . . .
F4 F 0.8146(5) 0.4820(7) 0.1295(5) 0.201(5) Uani 1 1 d . . . . .
F5 F 0.7034(8) 0.5892(6) 0.1258(6) 0.188(4) Uani 1 1 d . . . . .
F6 F 0.7318(6) 0.5028(7) 0.0223(3) 0.173(4) Uani 1 1 d . . . . .
F7 F 0.4611(6) -0.1872(4) 0.2751(4) 0.124(2) Uani 1 1 d . . . . .
F8 F 0.3678(7) -0.1896(4) 0.3836(3) 0.128(2) Uani 1 1 d . . . . .
F9 F 0.2495(6) -0.1848(3) 0.2809(4) 0.118(2) Uani 1 1 d . . . . .
N1 N 0.1635(4) 0.4813(3) 0.2381(2) 0.0364(9) Uani 1 1 d . . . . .
N2 N 0.0148(4) 0.4866(4) 0.3338(3) 0.0432(10) Uani 1 1 d . . . . .
N3 N 0.0914(4) 0.4107(3) 0.3395(2) 0.0293(8) Uani 1 1 d . . . . .
N4 N 0.0440(4) 0.0794(3) 0.1956(2) 0.0353(9) Uani 1 1 d . . . . .
N5 N 0.1107(5) 0.0803(4) 0.0714(2) 0.0468(11) Uani 1 1 d . . . . .
N6 N 0.2020(4) 0.1650(3) 0.1287(2) 0.0344(8) Uani 1 1 d . . . . .
N7 N 0.5335(4) 0.5038(3) 0.3933(2) 0.0309(8) Uani 1 1 d . . . . .
N8 N 0.6671(4) 0.4105(3) 0.4447(3) 0.0401(9) Uani 1 1 d . . . . .
N9 N 0.5492(4) 0.3380(3) 0.3982(2) 0.0276(7) Uani 1 1 d . . . . .
C1 C 0.1704(4) 0.2704(3) 0.3904(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.1688(4) 0.2067(4) 0.4514(3) 0.0294(9) Uani 1 1 d . . . . .
H2 H 0.228360 0.158631 0.450091 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0806(5) 0.2127(4) 0.5145(3) 0.0341(10) Uani 1 1 d . . . . .
C4 C -0.0091(5) 0.2811(4) 0.5185(3) 0.0397(11) Uani 1 1 d . . . . .
H4 H -0.068686 0.283230 0.560886 0.048 Uiso 1 1 calc R U . . .
C5 C -0.0112(5) 0.3470(4) 0.4595(3) 0.0361(10) Uani 1 1 d . . . . .
H5 H -0.072572 0.393522 0.460366 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0798(4) 0.3417(3) 0.3998(3) 0.0272(9) Uani 1 1 d . . . . .
C7 C 0.0625(6) 0.5276(4) 0.2712(3) 0.0442(12) Uani 1 1 d . . . . .
H7 H 0.031030 0.583493 0.250691 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1837(4) 0.4043(3) 0.2834(3) 0.0293(9) Uani 1 1 d . . . . .
C9 C 0.2333(7) 0.5096(5) 0.1669(3) 0.0556(15) Uani 1 1 d . . . . .
H9A H 0.334233 0.541688 0.181478 0.083 Uiso 1 1 calc R U . . .
H9B H 0.196036 0.565253 0.146072 0.083 Uiso 1 1 calc R U . . .
H9C H 0.216395 0.440886 0.125380 0.083 Uiso 1 1 calc R U . . .
C10 C 0.0866(6) 0.1493(5) 0.5816(3) 0.0501(13) Uani 1 1 d . . . . .
C11 C 0.4025(5) 0.3121(4) 0.1876(3) 0.0300(9) Uani 1 1 d . . . . .
C12 C 0.5272(5) 0.3911(4) 0.1771(3) 0.0358(10) Uani 1 1 d . . . . .
H12 H 0.581610 0.440593 0.223155 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5747(5) 0.3997(5) 0.1005(3) 0.0481(13) Uani 1 1 d . . . . .
C14 C 0.4974(6) 0.3275(6) 0.0311(3) 0.0608(16) Uani 1 1 d . . . . .
H14 H 0.530115 0.333264 -0.020398 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3730(6) 0.2476(5) 0.0383(3) 0.0542(14) Uani 1 1 d . . . . .
H15 H 0.319067 0.197782 -0.007765 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3299(5) 0.2429(4) 0.1151(3) 0.0369(10) Uani 1 1 d . . . . .
C17 C 0.0167(6) 0.0312(5) 0.1139(3) 0.0448(12) Uani 1 1 d . . . . .
H17 H -0.062213 -0.030839 0.092078 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1634(5) 0.1668(4) 0.2048(3) 0.0300(9) Uani 1 1 d . . . . .
C19 C -0.0391(5) 0.0394(5) 0.2599(3) 0.0446(12) Uani 1 1 d . . . . .
H19A H -0.080048 0.098349 0.285527 0.067 Uiso 1 1 calc R U . . .
H19B H 0.021290 0.022446 0.300142 0.067 Uiso 1 1 calc R U . . .
H19C H -0.114216 -0.029384 0.236981 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7068(7) 0.4866(6) 0.0930(4) 0.0642(17) Uani 1 1 d . . . . .
C21 C 0.3937(4) 0.1704(4) 0.3238(3) 0.0282(9) Uani 1 1 d . . . . .
C22 C 0.3520(5) 0.0500(4) 0.3049(3) 0.0340(10) Uani 1 1 d . . . . .
H22 H 0.271823 0.011783 0.268388 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4265(6) -0.0138(4) 0.3390(3) 0.0455(12) Uani 1 1 d . . . . .
C24 C 0.5465(6) 0.0388(5) 0.3916(4) 0.0546(15) Uani 1 1 d . . . . .
H24 H 0.596406 -0.005616 0.413604 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5929(5) 0.1568(4) 0.4118(3) 0.0453(13) Uani 1 1 d . . . . .
H25 H 0.675237 0.194274 0.446762 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5150(5) 0.2180(4) 0.3791(3) 0.0301(9) Uani 1 1 d . . . . .
C27 C 0.6535(5) 0.5102(4) 0.4402(3) 0.0393(11) Uani 1 1 d . . . . .
H27 H 0.718552 0.579422 0.466122 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4643(4) 0.3912(3) 0.3657(2) 0.0265(9) Uani 1 1 d . . . . .
C29 C 0.4888(6) 0.6009(4) 0.3763(3) 0.0426(12) Uani 1 1 d . . . . .
H29A H 0.482605 0.598396 0.318018 0.064 Uiso 1 1 calc R U . . .
H29B H 0.557117 0.671598 0.403275 0.064 Uiso 1 1 calc R U . . .
H29C H 0.396824 0.597655 0.396130 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3773(8) -0.1422(5) 0.3189(4) 0.0669(18) Uani 1 1 d . . . . .
Cl1 Cl 0.7897(3) 0.24207(19) 0.21049(19) 0.1156(9) Uani 1 1 d . . . . .
Cl2 Cl 0.6450(3) 0.0189(2) 0.11659(19) 0.1307(10) Uani 1 1 d . . . . .
C31 C 0.6331(9) 0.1389(7) 0.1761(7) 0.103(3) Uani 1 1 d . . . . .
H31A H 0.584325 0.117971 0.223504 0.123 Uiso 1 1 calc R U . . .
H31B H 0.573496 0.172674 0.145960 0.123 Uiso 1 1 calc R U . . .
Cl3 Cl 1.0212(8) 0.7477(8) 0.0936(7) 0.212(5) Uani 0.5 1 d D U P A 1
Cl4 Cl 1.2934(7) 0.8701(9) 0.0793(6) 0.126(3) Uani 0.5 1 d D U P A 1
C32 C 1.1423(7) 0.7958(8) 0.0165(5) 0.129(3) Uani 0.5 1 d D U P A 1
H32A H 1.156735 0.730937 -0.021648 0.154 Uiso 0.5 1 calc R U P A 1
H32B H 1.108218 0.845626 -0.013914 0.154 Uiso 0.5 1 calc R U P A 1
Cl3A Cl 0.9852(9) 0.7063(9) 0.0261(9) 0.211(5) Uani 0.5 1 d D U P B 2
Cl4A Cl 1.2646(13) 0.8262(11) 0.0993(8) 0.194(6) Uani 0.5 1 d D U P B 2
C32A C 1.1423(7) 0.7958(8) 0.0165(5) 0.129(3) Uani 0.5 1 d D U P B 2
H32C H 1.127606 0.867823 0.006562 0.154 Uiso 0.5 1 calc R U P B 2
H32D H 1.181674 0.762383 -0.031476 0.154 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C18 165.72(17) . . ?
C28 Ir1 C8 99.21(16) . . ?
C18 Ir1 C8 92.41(16) . . ?
C28 Ir1 C21 78.35(17) . . ?
C18 Ir1 C21 91.90(16) . . ?
C8 Ir1 C21 168.16(17) . . ?
C28 Ir1 C11 92.11(17) . . ?
C18 Ir1 C11 78.43(18) . . ?
C8 Ir1 C11 95.68(17) . . ?
C21 Ir1 C11 95.99(16) . . ?
C28 Ir1 C1 91.71(16) . . ?
C18 Ir1 C1 98.80(17) . . ?
C8 Ir1 C1 78.25(16) . . ?
C21 Ir1 C1 90.19(16) . . ?
C11 Ir1 C1 173.29(15) . . ?
C7 N1 C8 107.7(4) . . ?
C7 N1 C9 124.9(4) . . ?
C8 N1 C9 127.3(4) . . ?
C7 N2 N3 101.7(4) . . ?
C8 N3 N2 115.5(4) . . ?
C8 N3 C6 119.7(3) . . ?
N2 N3 C6 124.9(4) . . ?
C18 N4 C17 107.8(4) . . ?
C18 N4 C19 126.7(4) . . ?
C17 N4 C19 125.5(4) . . ?
C17 N5 N6 102.9(4) . . ?
C18 N6 N5 113.6(4) . . ?
C18 N6 C16 119.3(4) . . ?
N5 N6 C16 127.0(4) . . ?
C28 N7 C27 108.1(4) . . ?
C28 N7 C29 126.2(4) . . ?
C27 N7 C29 125.7(4) . . ?
C27 N8 N9 102.5(3) . . ?
C28 N9 N8 114.5(3) . . ?
C28 N9 C26 119.0(3) . . ?
N8 N9 C26 126.4(3) . . ?
C2 C1 C6 114.2(4) . . ?
C2 C1 Ir1 131.0(3) . . ?
C6 C1 Ir1 114.5(3) . . ?
C1 C2 C3 121.4(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 C10 118.1(4) . . ?
C2 C3 C10 120.6(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C5 C6 C1 125.8(4) . . ?
C5 C6 N3 121.7(4) . . ?
C1 C6 N3 112.5(4) . . ?
N2 C7 N1 113.0(4) . . ?
N2 C7 H7 123.5 . . ?
N1 C7 H7 123.5 . . ?
N3 C8 N1 102.1(4) . . ?
N3 C8 Ir1 115.0(3) . . ?
N1 C8 Ir1 142.9(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F3 C10 F1 105.7(6) . . ?
F3 C10 F2 104.4(5) . . ?
F1 C10 F2 103.9(5) . . ?
F3 C10 C3 113.0(5) . . ?
F1 C10 C3 115.5(4) . . ?
F2 C10 C3 113.3(5) . . ?
C12 C11 C16 114.2(4) . . ?
C12 C11 Ir1 131.0(3) . . ?
C16 C11 Ir1 114.6(3) . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 C20 119.8(5) . . ?
C12 C13 C20 119.7(5) . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 117.8(5) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C11 125.7(5) . . ?
C15 C16 N6 122.1(4) . . ?
C11 C16 N6 112.2(4) . . ?
N5 C17 N4 112.3(4) . . ?
N5 C17 H17 123.8 . . ?
N4 C17 H17 123.8 . . ?
N6 C18 N4 103.4(4) . . ?
N6 C18 Ir1 115.3(3) . . ?
N4 C18 Ir1 141.3(3) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F4 C20 F6 109.7(7) . . ?
F4 C20 F5 100.4(8) . . ?
F6 C20 F5 98.9(7) . . ?
F4 C20 C13 116.8(6) . . ?
F6 C20 C13 116.5(6) . . ?
F5 C20 C13 111.7(6) . . ?
C22 C21 C26 114.1(4) . . ?
C22 C21 Ir1 130.6(3) . . ?
C26 C21 Ir1 115.0(3) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 C30 118.7(5) . . ?
C22 C23 C30 120.2(5) . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 118.0(5) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C25 C26 N9 122.7(4) . . ?
C25 C26 C21 125.4(4) . . ?
N9 C26 C21 111.9(3) . . ?
N8 C27 N7 112.5(4) . . ?
N8 C27 H27 123.8 . . ?
N7 C27 H27 123.8 . . ?
N9 C28 N7 102.4(3) . . ?
N9 C28 Ir1 115.7(3) . . ?
N7 C28 Ir1 141.7(3) . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F7 C30 F8 104.7(5) . . ?
F7 C30 F9 106.9(6) . . ?
F8 C30 F9 103.2(7) . . ?
F7 C30 C23 113.4(6) . . ?
F8 C30 C23 113.2(6) . . ?
F9 C30 C23 114.4(5) . . ?
Cl2 C31 Cl1 116.4(5) . . ?
Cl2 C31 H31A 108.2 . . ?
Cl1 C31 H31A 108.2 . . ?
Cl2 C31 H31B 108.2 . . ?
Cl1 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
Cl4 C32 Cl3 99.9(6) . . ?
Cl4 C32 H32A 111.8 . . ?
Cl3 C32 H32A 111.8 . . ?
Cl4 C32 H32B 111.8 . . ?
Cl3 C32 H32B 111.8 . . ?
H32A C32 H32B 109.5 . . ?
Cl3A C32A Cl4A 114.8(8) . . ?
Cl3A C32A H32C 108.6 . . ?
Cl4A C32A H32C 108.6 . . ?
Cl3A C32A H32D 108.6 . . ?
Cl4A C32A H32D 108.6 . . ?
H32C C32A H32D 107.5 . . ?
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 2.014(4) . ?
Ir1 C18 2.029(4) . ?
Ir1 C8 2.058(4) . ?
Ir1 C21 2.079(4) . ?
Ir1 C11 2.094(4) . ?
Ir1 C1 2.106(4) . ?
F1 C10 1.300(7) . ?
F2 C10 1.315(7) . ?
F3 C10 1.299(7) . ?
F4 C20 1.227(8) . ?
F5 C20 1.300(9) . ?
F6 C20 1.257(7) . ?
F7 C30 1.297(8) . ?
F8 C30 1.314(8) . ?
F9 C30 1.317(8) . ?
N1 C7 1.366(6) . ?
N1 C8 1.367(5) . ?
N1 C9 1.447(7) . ?
N2 C7 1.292(7) . ?
N2 N3 1.368(5) . ?
N3 C8 1.339(6) . ?
N3 C6 1.421(5) . ?
N4 C18 1.346(6) . ?
N4 C17 1.379(6) . ?
N4 C19 1.451(6) . ?
N5 C17 1.277(7) . ?
N5 N6 1.378(5) . ?
N6 C18 1.343(6) . ?
N6 C16 1.416(6) . ?
N7 C28 1.361(5) . ?
N7 C27 1.373(6) . ?
N7 C29 1.454(6) . ?
N8 C27 1.289(6) . ?
N8 N9 1.373(5) . ?
N9 C28 1.350(5) . ?
N9 C26 1.404(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.398(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.375(7) . ?
C3 C10 1.486(6) . ?
C4 C5 1.390(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.372(6) . ?
C5 H5 0.9400 . ?
C7 H7 0.9400 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C11 C12 1.385(6) . ?
C11 C16 1.400(6) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.389(8) . ?
C13 C20 1.471(8) . ?
C14 C15 1.374(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.376(7) . ?
C15 H15 0.9400 . ?
C17 H17 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C22 1.406(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.379(8) . ?
C23 C30 1.499(8) . ?
C24 C25 1.381(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9400 . ?
C27 H27 0.9400 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
Cl1 C31 1.717(9) . ?
Cl2 C31 1.671(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
Cl3 C32 1.856(9) . ?
Cl4 C32 1.725(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
Cl3A C32A 1.673(8) . ?
Cl4A C32A 1.723(9) . ?
C32A H32C 0.9800 . ?
C32A H32D 0.9800 . ?
