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#$Date: 2022-01-03 22:17:22 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519210.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_4519210
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            'C33 H18 F18 Ir N9'
_chemical_formula_weight         1074.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 106.5030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2678(5)
_cell_length_b                   19.0655(8)
_cell_length_c                   17.1115(6)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.40
_cell_volume                     3837.4(3)
_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      233(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5137
_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    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7847
_refine_ls_number_restraints     458
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0261
_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)+(0.0307P)²+4.7041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6513
_reflns_number_total             7847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c17308_si_004.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4519210
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.57198(2) 0.26391(2) 0.69853(2) 0.03245(5) Uani 1 1 d . . . . .
N1 N 0.4222(3) 0.13736(17) 0.7354(2) 0.0412(7) Uani 1 1 d . . . . .
N2 N 0.4158(3) 0.07222(18) 0.6269(2) 0.0493(9) Uani 1 1 d . . . . .
N3 N 0.4747(3) 0.13320(17) 0.62853(19) 0.0411(7) Uani 1 1 d . . . . .
N4 N 0.5440(3) 0.34205(16) 0.85928(18) 0.0378(7) Uani 1 1 d . . . . .
N5 N 0.7003(3) 0.30015(18) 0.94848(18) 0.0423(8) Uani 1 1 d . . . . .
N6 N 0.6832(3) 0.27298(15) 0.87175(17) 0.0350(7) Uani 1 1 d . . . . .
N7 N 0.7477(3) 0.38447(17) 0.68625(19) 0.0389(7) Uani 1 1 d . . . . .
N8 N 0.6230(3) 0.46322(18) 0.6189(2) 0.0446(8) Uani 1 1 d . . . . .
N9 N 0.5726(3) 0.40310(16) 0.63424(18) 0.0372(7) Uani 1 1 d . . . . .
C1 C 0.4832(3) 0.1744(2) 0.6941(2) 0.0366(8) Uani 1 1 d . . . . .
C2 C 0.3852(3) 0.0770(2) 0.6933(3) 0.0464(10) Uani 1 1 d . . . . .
C3 C 0.5273(3) 0.1561(2) 0.5692(2) 0.0430(9) Uani 1 1 d . . . . .
C4 C 0.5246(4) 0.1167(3) 0.5010(3) 0.0637(13) Uani 1 1 d . . . . .
H4 H 0.485783 0.073610 0.490965 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5816(5) 0.1430(3) 0.4478(3) 0.0734(16) Uani 1 1 d . . . . .
H5 H 0.582625 0.117723 0.400918 0.088 Uiso 1 1 calc R U . . .
C6 C 0.6363(4) 0.2064(3) 0.4645(3) 0.0603(12) Uani 1 1 d . . . . .
C7 C 0.6363(4) 0.2448(2) 0.5335(3) 0.0484(10) Uani 1 1 d . . . . .
H7 H 0.674727 0.288024 0.543062 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5805(3) 0.2205(2) 0.5889(2) 0.0384(9) Uani 1 1 d . . . . .
C9 C 0.4015(5) 0.1608(3) 0.8119(3) 0.0687(15) Uani 1 1 d . . . . .
H9A H 0.324195 0.149079 0.811144 0.103 Uiso 1 1 calc R U . . .
H9B H 0.412165 0.211110 0.817418 0.103 Uiso 1 1 calc R U . . .
H9C H 0.454348 0.137478 0.857593 0.103 Uiso 1 1 calc R U . . .
C10 C 0.3174(4) 0.0213(3) 0.7189(3) 0.0608(12) Uani 1 1 d . . . . .
F1 F 0.3662(3) 0.0003(2) 0.7938(3) 0.1373(19) Uani 1 1 d . . . . .
F2 F 0.2176(3) 0.04267(17) 0.7198(2) 0.0865(10) Uani 1 1 d . . . . .
F3 F 0.3013(4) -0.0320(2) 0.6704(3) 0.149(2) Uani 1 1 d . . . . .
C11 C 0.7003(5) 0.2334(4) 0.4091(3) 0.0855(17) Uani 1 1 d D U . . .
F4 F 0.7866(12) 0.1939(8) 0.4111(12) 0.139(6) Uani 0.5 1 d D U P A 1
F5 F 0.6325(11) 0.2302(10) 0.3316(6) 0.132(5) Uani 0.5 1 d D U P A 1
F6 F 0.7293(17) 0.2999(7) 0.4205(12) 0.119(6) Uani 0.5 1 d D U P A 1
F4A F 0.6802(13) 0.2041(10) 0.3367(8) 0.133(5) Uani 0.5 1 d D U P A 2
F5A F 0.6889(18) 0.3021(7) 0.3946(13) 0.115(5) Uani 0.5 1 d D U P A 2
F6A F 0.8162(9) 0.2276(8) 0.4386(9) 0.110(4) Uani 0.5 1 d D U P A 2
C12 C 0.5899(3) 0.29676(19) 0.8159(2) 0.0335(8) Uani 1 1 d . . . . .
C13 C 0.6138(3) 0.3419(2) 0.9383(2) 0.0414(9) Uani 1 1 d . . . . .
C14 C 0.7579(3) 0.22617(19) 0.8478(2) 0.0364(8) Uani 1 1 d . . . . .
C15 C 0.8547(3) 0.2006(2) 0.9021(2) 0.0460(9) Uani 1 1 d . . . . .
H15 H 0.873265 0.212061 0.957747 0.055 Uiso 1 1 calc R U . . .
C16 C 0.9239(4) 0.1575(2) 0.8721(3) 0.0558(12) Uani 1 1 d . . . . .
H16 H 0.991107 0.139095 0.907163 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8933(4) 0.1419(3) 0.7904(3) 0.0567(12) Uani 1 1 d D . . . .
C18 C 0.7942(4) 0.1686(2) 0.7372(3) 0.0488(10) Uani 1 1 d . . . . .
H18 H 0.775683 0.156572 0.681739 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7222(3) 0.2124(2) 0.7639(2) 0.0370(8) Uani 1 1 d . . . . .
C20 C 0.4445(3) 0.3863(2) 0.8264(2) 0.0478(10) Uani 1 1 d . . . . .
H20A H 0.429607 0.413627 0.870032 0.072 Uiso 1 1 calc R U . . .
H20B H 0.379171 0.357054 0.801502 0.072 Uiso 1 1 calc R U . . .
H20C H 0.458635 0.417660 0.785662 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5937(4) 0.3848(3) 1.0067(3) 0.0635(13) Uani 1 1 d . . . . .
F7 F 0.4910(3) 0.3761(2) 1.01312(18) 0.0992(13) Uani 1 1 d . . . . .
F8 F 0.6069(4) 0.45181(19) 0.9957(2) 0.1103(13) Uani 1 1 d . . . . .
F9 F 0.6666(3) 0.36600(19) 1.07694(16) 0.0850(10) Uani 1 1 d . . . . .
C23 C 0.6441(3) 0.3538(2) 0.6754(2) 0.0352(8) Uani 1 1 d . . . . .
C22 C 0.9598(15) 0.0903(8) 0.7554(10) 0.089(3) Uani 0.5 1 d D U P B 1
F10 F 1.0478(14) 0.0588(6) 0.8036(8) 0.101(3) Uani 0.5 1 d D U P B 1
F11 F 0.9768(9) 0.1107(5) 0.6847(5) 0.096(3) Uani 0.5 1 d D U P B 1
F12 F 0.8992(12) 0.0272(6) 0.7286(8) 0.111(3) Uani 0.5 1 d D U P B 1
C22A C 0.9777(15) 0.1062(8) 0.7576(10) 0.091(3) Uani 0.5 1 d D U P B 2
F10A F 1.0238(10) 0.1444(5) 0.7133(6) 0.110(3) Uani 0.5 1 d D U P B 2
F11A F 1.0674(14) 0.0863(7) 0.8150(9) 0.111(4) Uani 0.5 1 d D U P B 2
F12A F 0.9296(11) 0.0514(7) 0.7119(8) 0.122(3) Uani 0.5 1 d D U P B 2
C24 C 0.7302(3) 0.4497(2) 0.6519(2) 0.0411(9) Uani 1 1 d . . . . .
C25 C 0.4531(3) 0.3903(2) 0.6140(2) 0.0385(8) Uani 1 1 d . . . . .
C26 C 0.3740(4) 0.4404(2) 0.5770(3) 0.0529(11) Uani 1 1 d . . . . .
H26 H 0.396285 0.483993 0.561027 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2600(4) 0.4237(3) 0.5644(3) 0.0606(13) Uani 1 1 d . . . . .
H27 H 0.203340 0.456666 0.540550 0.073 Uiso 1 1 calc R U . . .
C28 C 0.2305(4) 0.3586(3) 0.5871(3) 0.0533(11) Uani 1 1 d . . . . .
C29 C 0.3127(3) 0.3096(2) 0.6233(2) 0.0442(10) Uani 1 1 d . . . . .
H29 H 0.289865 0.265466 0.637437 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4285(3) 0.3239(2) 0.6394(2) 0.0368(8) Uani 1 1 d . . . . .
C31 C 0.8573(3) 0.3521(3) 0.7277(3) 0.0610(13) Uani 1 1 d . . . . .
H31A H 0.918222 0.379359 0.716853 0.091 Uiso 1 1 calc R U . . .
H31B H 0.859325 0.304688 0.707726 0.091 Uiso 1 1 calc R U . . .
H31C H 0.866909 0.351005 0.785944 0.091 Uiso 1 1 calc R U . . .
C32 C 0.8232(4) 0.5003(2) 0.6542(3) 0.0554(11) Uani 1 1 d . . . . .
F13 F 0.8847(3) 0.51264(18) 0.7302(2) 0.0902(10) Uani 1 1 d . . . . .
F14 F 0.8930(3) 0.47751(16) 0.6136(2) 0.0842(10) Uani 1 1 d . . . . .
F15 F 0.7829(2) 0.56174(14) 0.62156(19) 0.0715(8) Uani 1 1 d . . . . .
C33 C 0.1082(4) 0.3419(3) 0.5740(3) 0.0738(15) Uani 1 1 d D U . . .
F16 F 0.0409(8) 0.3992(6) 0.5368(7) 0.111(4) Uani 0.5 1 d D U P C 1
F17 F 0.0830(7) 0.3403(9) 0.6431(5) 0.111(3) Uani 0.5 1 d D U P C 1
F18 F 0.0701(10) 0.2909(7) 0.5294(12) 0.143(6) Uani 0.5 1 d D U P C 1
F16A F 0.0456(9) 0.3860(7) 0.5911(11) 0.136(5) Uani 0.5 1 d D U P C 2
F17A F 0.0894(7) 0.2785(7) 0.6083(9) 0.123(4) Uani 0.5 1 d D U P C 2
F18A F 0.0612(12) 0.3261(8) 0.4954(6) 0.115(5) Uani 0.5 1 d D U P C 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'
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
C1 Ir1 C23 167.00(14) . . ?
C1 Ir1 C12 101.61(14) . . ?
C23 Ir1 C12 90.09(14) . . ?
C1 Ir1 C8 78.14(15) . . ?
C23 Ir1 C8 91.37(15) . . ?
C12 Ir1 C8 169.69(14) . . ?
C1 Ir1 C30 94.20(15) . . ?
C23 Ir1 C30 78.33(15) . . ?
C12 Ir1 C30 98.43(13) . . ?
C8 Ir1 C30 91.86(14) . . ?
C1 Ir1 C19 90.40(15) . . ?
C23 Ir1 C19 97.67(14) . . ?
C12 Ir1 C19 77.82(14) . . ?
C8 Ir1 C19 91.88(14) . . ?
C30 Ir1 C19 174.59(15) . . ?
C1 N1 C2 108.3(3) . . ?
C1 N1 C9 124.2(4) . . ?
C2 N1 C9 127.5(4) . . ?
C2 N2 N3 101.9(3) . . ?
C1 N3 N2 115.3(3) . . ?
C1 N3 C3 118.2(3) . . ?
N2 N3 C3 126.4(3) . . ?
C12 N4 C13 107.2(3) . . ?
C12 N4 C20 125.9(3) . . ?
C13 N4 C20 126.7(3) . . ?
C13 N5 N6 101.9(3) . . ?
C12 N6 N5 114.9(3) . . ?
C12 N6 C14 119.7(3) . . ?
N5 N6 C14 125.3(3) . . ?
C23 N7 C24 107.8(3) . . ?
C23 N7 C31 125.2(3) . . ?
C24 N7 C31 126.9(3) . . ?
C24 N8 N9 102.0(3) . . ?
C23 N9 N8 115.2(3) . . ?
C23 N9 C25 118.7(3) . . ?
N8 N9 C25 126.0(3) . . ?
N3 C1 N1 101.8(3) . . ?
N3 C1 Ir1 116.0(3) . . ?
N1 C1 Ir1 142.2(3) . . ?
N2 C2 N1 112.7(4) . . ?
N2 C2 C10 122.1(4) . . ?
N1 C2 C10 125.2(4) . . ?
C4 C3 C8 125.8(4) . . ?
C4 C3 N3 122.1(4) . . ?
C8 C3 N3 112.1(3) . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 C11 119.3(5) . . ?
C7 C6 C11 119.2(5) . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 114.5(4) . . ?
C3 C8 Ir1 115.6(3) . . ?
C7 C8 Ir1 129.8(3) . . ?
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 F2 106.4(5) . . ?
F3 C10 F1 109.5(5) . . ?
F2 C10 F1 104.7(4) . . ?
F3 C10 C2 111.6(4) . . ?
F2 C10 C2 112.8(4) . . ?
F1 C10 C2 111.5(4) . . ?
F4 C11 F6 111.8(13) . . ?
F4A C11 F5A 105.1(12) . . ?
F4 C11 F5 105.8(10) . . ?
F6 C11 F5 104.7(12) . . ?
F4A C11 F6A 102.1(9) . . ?
F5A C11 F6A 101.0(11) . . ?
F4 C11 C6 111.1(9) . . ?
F4A C11 C6 117.5(9) . . ?
F6 C11 C6 114.1(10) . . ?
F5A C11 C6 114.4(11) . . ?
F5 C11 C6 108.7(8) . . ?
F6A C11 C6 114.7(8) . . ?
N6 C12 N4 103.1(3) . . ?
N6 C12 Ir1 115.1(2) . . ?
N4 C12 Ir1 141.3(3) . . ?
N5 C13 N4 112.9(3) . . ?
N5 C13 C21 122.5(4) . . ?
N4 C13 C21 124.7(4) . . ?
C15 C14 C19 125.8(4) . . ?
C15 C14 N6 122.2(3) . . ?
C19 C14 N6 112.0(3) . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 C22A 118.0(8) . . ?
C18 C17 C22A 119.8(8) . . ?
C16 C17 C22 121.6(7) . . ?
C18 C17 C22 116.8(8) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 114.1(4) . . ?
C18 C19 Ir1 130.6(3) . . ?
C14 C19 Ir1 115.3(3) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F7 C21 F8 107.3(5) . . ?
F7 C21 F9 107.9(4) . . ?
F8 C21 F9 108.4(4) . . ?
F7 C21 C13 111.8(4) . . ?
F8 C21 C13 111.4(4) . . ?
F9 C21 C13 109.9(4) . . ?
N9 C23 N7 102.5(3) . . ?
N9 C23 Ir1 116.1(3) . . ?
N7 C23 Ir1 141.4(3) . . ?
F10 C22 F11 113.0(12) . . ?
F10 C22 F12 94.5(11) . . ?
F11 C22 F12 99.0(11) . . ?
F10 C22 C17 119.6(12) . . ?
F11 C22 C17 114.1(11) . . ?
F12 C22 C17 112.9(12) . . ?
F10A C22A F11A 101.0(14) . . ?
F10A C22A F12A 106.9(13) . . ?
F11A C22A F12A 110.5(12) . . ?
F10A C22A C17 115.7(12) . . ?
F11A C22A C17 112.4(13) . . ?
F12A C22A C17 110.0(12) . . ?
N8 C24 N7 112.5(3) . . ?
N8 C24 C32 123.8(4) . . ?
N7 C24 C32 123.7(4) . . ?
C26 C25 C30 125.6(4) . . ?
C26 C25 N9 122.2(4) . . ?
C30 C25 N9 112.1(3) . . ?
C25 C26 C27 117.3(4) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 H26 121.4 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 C33 118.9(5) . . ?
C29 C28 C33 120.0(5) . . ?
C28 C29 C30 121.9(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 114.4(4) . . ?
C29 C30 Ir1 130.9(3) . . ?
C25 C30 Ir1 114.6(3) . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F14 C32 F13 107.5(4) . . ?
F14 C32 F15 106.8(4) . . ?
F13 C32 F15 107.2(4) . . ?
F14 C32 C24 112.3(4) . . ?
F13 C32 C24 111.1(4) . . ?
F15 C32 C24 111.7(4) . . ?
F18 C33 F17 113.2(10) . . ?
F16A C33 F18A 105.9(10) . . ?
F16A C33 F17A 107.7(9) . . ?
F18A C33 F17A 98.8(9) . . ?
F18 C33 F16 105.0(9) . . ?
F17 C33 F16 99.7(7) . . ?
F16A C33 C28 119.3(7) . . ?
F18 C33 C28 116.6(6) . . ?
F17 C33 C28 110.9(5) . . ?
F18A C33 C28 109.1(7) . . ?
F17A C33 C28 113.7(6) . . ?
F16 C33 C28 109.9(7) . . ?
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 C1 2.014(4) . ?
Ir1 C23 2.019(4) . ?
Ir1 C12 2.056(3) . ?
Ir1 C8 2.079(4) . ?
Ir1 C30 2.102(4) . ?
Ir1 C19 2.108(4) . ?
N1 C1 1.363(5) . ?
N1 C2 1.364(5) . ?
N1 C9 1.473(5) . ?
N2 C2 1.296(5) . ?
N2 N3 1.365(5) . ?
N3 C1 1.349(5) . ?
N3 C3 1.419(5) . ?
N4 C12 1.360(4) . ?
N4 C13 1.379(5) . ?
N4 C20 1.459(5) . ?
N5 C13 1.298(5) . ?
N5 N6 1.371(4) . ?
N6 C12 1.345(5) . ?
N6 C14 1.421(5) . ?
N7 C23 1.362(5) . ?
N7 C24 1.367(5) . ?
N7 C31 1.466(5) . ?
N8 C24 1.300(5) . ?
N8 N9 1.363(4) . ?
N9 C23 1.342(5) . ?
N9 C25 1.428(5) . ?
C2 C10 1.490(6) . ?
C3 C4 1.380(6) . ?
C3 C8 1.387(6) . ?
C4 C5 1.389(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.372(8) . ?
C5 H5 0.9400 . ?
C6 C7 1.389(6) . ?
C6 C11 1.483(7) . ?
C7 C8 1.398(5) . ?
C7 H7 0.9400 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 F3 1.291(6) . ?
C10 F2 1.295(5) . ?
C10 F1 1.314(6) . ?
C11 F4 1.292(12) . ?
C11 F4A 1.317(11) . ?
C11 F6 1.317(14) . ?
C11 F5A 1.333(14) . ?
C11 F5 1.351(12) . ?
C11 F6A 1.372(12) . ?
C13 C21 1.504(6) . ?
C14 C15 1.373(5) . ?
C14 C19 1.401(5) . ?
C15 C16 1.380(6) . ?
C15 H15 0.9400 . ?
C16 C17 1.373(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.392(6) . ?
C17 C22A 1.476(14) . ?
C17 C22 1.506(13) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9400 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 F7 1.307(6) . ?
C21 F8 1.308(6) . ?
C21 F9 1.328(6) . ?
C22 F10 1.304(14) . ?
C22 F11 1.343(13) . ?
C22 F12 1.420(15) . ?
C22A F10A 1.291(14) . ?
C22A F11A 1.306(14) . ?
C22A F12A 1.337(14) . ?
C24 C32 1.486(6) . ?
C25 C26 1.381(6) . ?
C25 C30 1.398(6) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.385(6) . ?
C28 C33 1.487(6) . ?
C29 C30 1.395(5) . ?
C29 H29 0.9400 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 F14 1.321(5) . ?
C32 F13 1.326(5) . ?
C32 F15 1.330(5) . ?
C33 F16A 1.229(9) . ?
C33 F18 1.242(10) . ?
C33 F17 1.306(9) . ?
C33 F18A 1.337(10) . ?
C33 F17A 1.391(10) . ?
C33 F16 1.407(10) . ?
