#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234822.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_7234822
loop_
_publ_author_name
'Dongxin Ma'
'Lian Duan'
'Yong Qiu'
_publ_section_title
;
 Orange-red- and white-emitting diodes fabricated by vacuum evaporation
 deposition of sublimable cationic iridium complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5051
_journal_page_last               5058
_journal_paper_doi               10.1039/C6TC00738D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety
'C35 H26 Ir N5 O, C32 H11 B F24'
_chemical_formula_sum            'C67 H36.5 B F24 Ir N5 O'
_chemical_formula_weight         1586.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.505(3)
_cell_length_b                   16.849(3)
_cell_length_c                   23.262(5)
_cell_measurement_reflns_used    26520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.516
_cell_measurement_theta_min      1.891
_cell_volume                     6444(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59412
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.516
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3130
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 9255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.473(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1783
_refine_ls_number_reflns         41866
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+15.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                26520
_reflns_number_total             41866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-5051.cif
_cod_data_source_block           3304
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C134 H73 B2 F48 Ir2 N10 O2'
_cod_original_formula_weight         3173.04
_cod_original_formula_moiety
'C35 H26 Ir N5 O, C32 H10 B F24, C35 H25 Ir N5 O, C32 H12 B F24'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        6443(2)
_cod_database_code               7234822
_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+1/2, -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 0.67021(4) 1.04751(2) -0.07226(3) 0.02209(18) Uani 1 1 d . . . . .
F9 F 0.4099(7) 0.7848(7) 0.0446(4) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.5860(9) 0.9758(9) -0.1267(6) 0.022(3) Uani 1 1 d . U . . .
N1 N 0.6715(8) 1.1446(8) -0.1235(5) 0.018(2) Uani 1 1 d . U . . .
C96 C 0.2842(10) 0.8816(9) -0.0674(6) 0.019(3) Uani 1 1 d . U . . .
C98 C 0.3830(11) 0.8447(12) 0.0123(7) 0.026(3) Uani 1 1 d . . . . .
F8 F 0.4440(8) 0.8982(9) 0.0088(5) 0.060(3) Uani 1 1 d . . . . .
C91 C 0.2425(9) 0.8684(8) -0.1253(6) 0.013(3) Uani 1 1 d . U . . .
C92 C 0.2634(10) 0.7980(9) -0.1536(6) 0.017(2) Uani 1 1 d . U . . .
H92 H 0.2409 0.7879 -0.1909 0.021 Uiso 1 1 calc R . . . .
F7 F 0.3390(8) 0.8928(9) 0.0456(5) 0.060(3) Uani 1 1 d . . . . .
C95 C 0.3385(11) 0.8251(10) -0.0423(7) 0.026(3) Uani 1 1 d . U . . .
C93 C 0.3162(9) 0.7448(7) -0.1266(5) 0.010(2) Uani 1 1 d . U . . .
C94 C 0.3559(12) 0.7578(13) -0.0708(10) 0.038(5) Uani 1 1 d . . . . .
Ir2 Ir 0.16993(4) 0.84331(2) -0.57267(3) 0.02224(18) Uani 1 1 d . . . . .
F30 F 0.0889(8) 0.6054(7) -0.5420(5) 0.044(3) Uani 1 1 d . . . . .
N12 N 0.0861(10) 0.9124(10) -0.6301(7) 0.033(4) Uani 1 1 d . . . . .
N11 N 0.1894(8) 0.9424(7) -0.5230(5) 0.014(2) Uani 1 1 d . U . . .
N8 N 0.1697(11) 0.7415(10) -0.6235(7) 0.037(4) Uani 1 1 d . . . . .
C122 C 0.1164(13) 0.5405(14) -0.5136(8) 0.037(3) Uani 1 1 d . U . . .
C116 C 0.2212(10) 0.5088(11) -0.4281(7) 0.025(4) Uani 1 1 d . . . . .
H116 H 0.2311 0.4618 -0.4472 0.031 Uiso 1 1 calc R . . . .
C120 C 0.2413(11) 0.5941(9) -0.3509(6) 0.022(2) Uani 1 1 d . U . . .
H120 H 0.2655 0.6052 -0.3141 0.027 Uiso 1 1 calc R . . . .
C115 C 0.2623(12) 0.5218(11) -0.3776(7) 0.028(3) Uani 1 1 d . U . . .
C121 C 0.1640(10) 0.5612(9) -0.4545(6) 0.017(2) Uani 1 1 d . U . . .
F29 F 0.1649(8) 0.5034(8) -0.5487(5) 0.046(2) Uani 1 1 d . . . . .
F28 F 0.0484(7) 0.5029(7) -0.5021(5) 0.046(2) Uani 1 1 d . U . . .
C118 C 0.1461(10) 0.6349(9) -0.4293(5) 0.015(3) Uani 1 1 d . U . . .
H118 H 0.1094 0.6706 -0.4477 0.018 Uiso 1 1 calc R . . . .
O2 O -0.0791(7) 0.8434(9) -0.5510(5) 0.031(3) Uani 1 1 d . . . . .
N14 N 0.0151(10) 0.7709(8) -0.5017(7) 0.028(4) Uani 1 1 d D . . . .
C59 C -0.0070(12) 0.8584(12) -0.5723(8) 0.034(3) Uani 1 1 d . U . . .
C80 C 0.2752(10) 1.0615(9) -0.1751(6) 0.018(2) Uani 1 1 d . U . . .
H80 H 0.2565 1.0840 -0.1423 0.021 Uiso 1 1 calc R . . . .
N13 N 0.0510(9) 0.8156(8) -0.5420(5) 0.022(2) Uani 1 1 d D U . . .
C88 C 0.1073(13) 0.9590(13) -0.0622(9) 0.041(3) Uani 1 1 d . U . . .
H88 H 0.1289 0.9106 -0.0490 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4936(9) 1.0353(8) -0.0698(5) 0.017(2) Uani 1 1 d D U . . .
N6 N 0.5520(9) 1.0734(9) -0.0457(6) 0.026(3) Uani 1 1 d . U . . .
C84 C 0.0996(11) 1.0633(10) -0.1266(7) 0.027(3) Uani 1 1 d . U . . .
H84 H 0.1097 1.0864 -0.1615 0.032 Uiso 1 1 calc R . . . .
C67 C 0.1098(10) 0.8955(7) -0.2015(6) 0.017(3) Uani 1 1 d . . . . .
C2 C 0.7468(13) 1.1169(12) -0.0195(8) 0.034(4) Uani 1 1 d . U . . .
C9 C 0.2464(10) 0.7748(8) -0.5246(6) 0.014(2) Uani 1 1 d . U . . .
C76 C 0.2706(10) 0.9586(10) -0.2432(6) 0.020(2) Uani 1 1 d . U . . .
H76 H 0.2498 0.9103 -0.2571 0.024 Uiso 1 1 calc R . . . .
C83 C 0.1332(11) 0.9865(12) -0.1132(7) 0.028(4) Uani 1 1 d . U . . .
C60 C -0.0614(11) 0.7877(10) -0.5070(7) 0.026(4) Uani 1 1 d . . . . .
C87 C 0.0501(13) 0.9967(12) -0.0265(9) 0.040(2) Uani 1 1 d . U . . .
C75 C 0.2415(11) 0.9881(10) -0.1957(7) 0.020(2) Uani 1 1 d . . . . .
C40 C 0.3323(11) 0.6505(11) -0.5203(7) 0.032(3) Uani 1 1 d . U . . .
H40 H 0.3493 0.6049 -0.5383 0.039 Uiso 1 1 calc R . . . .
C68 C 0.0731(11) 0.9254(11) -0.2507(7) 0.024(3) Uani 1 1 d . U . . .
H68 H 0.0919 0.9742 -0.2625 0.029 Uiso 1 1 calc R . . . .
C57 C -0.0506(11) 0.9594(11) -0.6466(7) 0.024(4) Uani 1 1 d . . . . .
H57 H -0.1046 0.9569 -0.6383 0.029 Uiso 1 1 calc R . . . .
C61 C -0.1199(12) 0.7588(11) -0.4693(7) 0.031(4) Uani 1 1 d . U . . .
C7 C 0.8204(11) 1.2397(11) -0.0223(7) 0.031(3) Uani 1 1 d . U . . .
H7 H 0.8288 1.2883 -0.0397 0.037 Uiso 1 1 calc R . . . .
C72 C 0.0754(12) 0.8228(10) -0.1867(7) 0.026(4) Uani 1 1 d . U . . .
H72 H 0.0991 0.7976 -0.1538 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4425(13) 0.9322(12) -0.1445(8) 0.031(4) Uani 1 1 d . U . . .
H24 H 0.3888 0.9352 -0.1356 0.037 Uiso 1 1 calc R . . . .
C42 C 0.3433(11) 0.7389(12) -0.4428(7) 0.032(4) Uani 1 1 d . U . . .
H42 H 0.3664 0.7508 -0.4059 0.039 Uiso 1 1 calc R . . . .
C69 C 0.0105(13) 0.8913(12) -0.2857(8) 0.033(3) Uani 1 1 d . U . . .
C16 C 0.7999(12) 0.9348(11) -0.0800(7) 0.027(4) Uani 1 1 d . U . . .
C71 C 0.0066(11) 0.7830(12) -0.2175(7) 0.029(4) Uani 1 1 d . . . . .
C23 C 0.4720(13) 0.8796(12) -0.1867(8) 0.038(5) Uani 1 1 d . U . . .
H23 H 0.4344 0.8470 -0.2073 0.045 Uiso 1 1 calc R . . . .
C53 C 0.1454(10) 0.9669(11) -0.4825(7) 0.023(3) Uani 1 1 d . U . . .
H53 H 0.1015 0.9356 -0.4741 0.028 Uiso 1 1 calc R . . . .
C58 C 0.0011(10) 0.9154(9) -0.6174(6) 0.021(2) Uani 1 1 d . U . . .
C85 C 0.0546(12) 1.1033(10) -0.0914(8) 0.035(3) Uani 1 1 d . U . . .
C10 C 0.2708(11) 0.8853(9) -0.6044(6) 0.020(3) Uani 1 1 d . U . . .
C25 C 0.5108(10) 0.9813(9) -0.1169(6) 0.021(2) Uani 1 1 d . U . . .
C43 C 0.2878(11) 0.7932(12) -0.4689(7) 0.030(4) Uani 1 1 d . . . . .
H43 H 0.2776 0.8408 -0.4506 0.035 Uiso 1 1 calc R . . . .
C56 C -0.0312(13) 1.0094(10) -0.6887(8) 0.037(5) Uani 1 1 d . . . . .
H56 H -0.0689 1.0438 -0.7074 0.044 Uiso 1 1 calc R . . . .
C70 C -0.0210(12) 0.8276(10) -0.2705(7) 0.033(4) Uani 1 1 d . U . . .
H70 H -0.0644 0.8071 -0.2940 0.039 Uiso 1 1 calc R . . . .
C6 C 0.7695(11) 1.1878(10) -0.0448(6) 0.024(4) Uani 1 1 d . . . . .
C21 C 0.6095(13) 0.9278(15) -0.1654(8) 0.041(5) Uani 1 1 d . . . . .
H21 H 0.6640 0.9266 -0.1728 0.049 Uiso 1 1 calc R . . . .
C39 C 0.2649(12) 0.7034(11) -0.5521(7) 0.026(4) Uani 1 1 d . U . . .
C49 C 0.2580(15) 0.9859(14) -0.5278(8) 0.044(6) Uani 1 1 d . . . . .
C50 C 0.2740(12) 1.0535(13) -0.4997(7) 0.032(3) Uani 1 1 d . U . . .
H50 H 0.3190 1.0835 -0.5076 0.039 Uiso 1 1 calc R . . . .
C78 C 0.3564(11) 1.0719(10) -0.2558(7) 0.024(3) Uani 1 1 d . U . . .
H78 H 0.3872 1.1026 -0.2791 0.029 Uiso 1 1 calc R . . . .
C79 C 0.3356(11) 1.1011(10) -0.2025(6) 0.026(3) Uani 1 1 d . . . . .
C48 C 0.3021(11) 0.9573(11) -0.5754(8) 0.032(4) Uani 1 1 d . . . . .
C3AA C 0.8480(13) 1.1468(11) 0.0592(8) 0.038(5) Uani 1 1 d . . . . .
H3AA H 0.8774 1.1326 0.0936 0.046 Uiso 1 1 calc R . . . .
C41 C 0.3664(11) 0.6697(10) -0.4671(7) 0.027(3) Uani 1 1 d . U . . .
H41 H 0.4046 0.6366 -0.4476 0.032 Uiso 1 1 calc R . . . .
C8 C 0.8623(13) 1.2175(13) 0.0308(9) 0.045(5) Uani 1 1 d . . . . .
H8 H 0.9016 1.2518 0.0476 0.054 Uiso 1 1 calc R . . . .
B1 B 0.1830(14) 0.9349(13) -0.1589(9) 0.030(4) Uani 1 1 d . U . . .
C51 C 0.2252(11) 1.0789(11) -0.4595(7) 0.032(2) Uani 1 1 d . U . . .
H51 H 0.2375 1.1249 -0.4384 0.039 Uiso 1 1 calc R . . . .
C52 C 0.1594(14) 1.0366(13) -0.4511(8) 0.042(5) Uani 1 1 d . . . . .
H52 H 0.1236 1.0531 -0.4248 0.050 Uiso 1 1 calc R . . . .
C4AA C 0.7863(11) 1.0981(11) 0.0325(7) 0.027(3) Uani 1 1 d . U . . .
H4AA H 0.7722 1.0518 0.0510 0.033 Uiso 1 1 calc R . . . .
F14 F 0.0284(8) 0.6483(5) -0.1990(5) 0.043(2) Uani 1 1 d . U . . .
F13 F -0.0448(8) 0.7148(8) -0.1461(5) 0.055(4) Uani 1 1 d . . . . .
C44 C 0.3121(11) 0.8495(12) -0.6515(7) 0.029(3) Uani 1 1 d . U . . .
H44 H 0.2951 0.8016 -0.6685 0.035 Uiso 1 1 calc R . . . .
C20 C 0.8126(12) 1.0306(12) -0.1469(8) 0.038(5) Uani 1 1 d . U . . .
H20 H 0.7923 1.0754 -0.1667 0.046 Uiso 1 1 calc R . . . .
F11 F 0.2689(11) 0.6290(11) -0.1793(8) 0.095(6) Uani 1 1 d . . . . .
F15 F -0.0961(7) 0.6894(8) -0.2311(6) 0.059(4) Uani 1 1 d . U . . .
F10 F 0.3850(7) 0.6206(7) -0.1302(5) 0.056(3) Uani 1 1 d . U . . .
F19 F 0.3740(14) 0.8849(8) -0.3215(7) 0.103(7) Uani 1 1 d . . . . .
C86 C 0.0203(13) 1.0741(13) -0.0470(9) 0.042(5) Uani 1 1 d . . . . .
H86 H -0.0203 1.1011 -0.0298 0.050 Uiso 1 1 calc R . . . .
F24 F 0.4068(11) 1.2219(11) -0.2228(7) 0.097(4) Uani 1 1 d D U . . .
F1 F 0.0235(9) 1.1996(9) -0.1694(6) 0.0778(17) Uani 1 1 d . U . . .
F12 F 0.3564(11) 0.6849(8) -0.2116(6) 0.083(3) Uani 1 1 d . U . . .
C66 C -0.1010(13) 0.7122(12) -0.4255(8) 0.038(3) Uani 1 1 d . U . . .
H66 H -0.0470 0.6999 -0.4143 0.045 Uiso 1 1 calc R . . . .
C73 C -0.0230(11) 0.9263(10) -0.3390(7) 0.034(3) Uani 1 1 d . U . . .
C35 C 0.1390(14) 0.6710(14) -0.7084(9) 0.045(3) Uani 1 1 d . U . . .
H35 H 0.1067 0.6653 -0.7430 0.054 Uiso 1 1 calc R . . . .
C45 C 0.3788(11) 0.8921(11) -0.6693(7) 0.029(3) Uani 1 1 d . . . . .
H45 H 0.4036 0.8751 -0.7015 0.035 Uiso 1 1 calc R . . . .
C38 C 0.2281(12) 0.6866(13) -0.6077(8) 0.032(4) Uani 1 1 d . U . . .
C77 C 0.3301(12) 0.9953(11) -0.2737(7) 0.029(4) Uani 1 1 d . . . . .
F5 F 0.0178(12) 0.8855(7) 0.0241(7) 0.094(6) Uani 1 1 d . U . . .
C1AA C 0.7375(12) 1.2675(11) -0.1404(9) 0.035(5) Uani 1 1 d . . . . .
H1AA H 0.7790 1.3035 -0.1301 0.042 Uiso 1 1 calc R . . . .
C5 C 0.7209(11) 1.2047(10) -0.1029(7) 0.022(4) Uani 1 1 d . . . . .
F17 F -0.0133(18) 0.8996(10) -0.3833(6) 0.174(9) Uani 1 1 d . . . . .
C19 C 0.8814(14) 0.9999(17) -0.1635(10) 0.056(7) Uani 1 1 d . . . . .
H19 H 0.9101 1.0276 -0.1896 0.068 Uiso 1 1 calc R . . . .
F18 F -0.0221(17) 1.0058(10) -0.3380(6) 0.174(9) Uani 1 1 d . . . . .
F23 F 0.4279(11) 1.1725(10) -0.1470(7) 0.097(4) Uani 1 1 d D . . . .
C34 C 0.1303(13) 0.7367(14) -0.6756(8) 0.037(5) Uani 1 1 d . . . . .
H34 H 0.0969 0.7781 -0.6896 0.044 Uiso 1 1 calc R . . . .
C55 C 0.0467(13) 1.0059(12) -0.7016(8) 0.037(5) Uani 1 1 d . . . . .
H55 H 0.0619 1.0354 -0.7327 0.044 Uiso 1 1 calc R . . . .
C3 C 0.6901(16) 1.2749(17) -0.1938(8) 0.069(8) Uani 1 1 d . . . . .
H3 H 0.6960 1.3196 -0.2165 0.083 Uiso 1 1 calc R . . . .
C0AA C 0.6360(15) 1.2175(16) -0.2125(8) 0.054(6) Uani 1 1 d . . . . .
H0AA H 0.6092 1.2191 -0.2494 0.065 Uiso 1 1 calc R . . . .
C90 C 0.0396(12) 0.9681(11) 0.0337(8) 0.040(2) Uani 1 1 d . U . . .
C81 C 0.3588(14) 0.9567(13) -0.3253(7) 0.039(5) Uani 1 1 d . . . . .
C62 C -0.2025(13) 0.7828(14) -0.4849(11) 0.048(4) Uani 1 1 d . U . . .
H62 H -0.2143 0.8165 -0.5162 0.058 Uiso 1 1 calc R . . . .
C82 C 0.3645(12) 1.1810(12) -0.1858(8) 0.032(3) Uani 1 1 d . U . . .
C37 C 0.2372(15) 0.6196(15) -0.6400(8) 0.048(6) Uani 1 1 d . . . . .
H37 H 0.2725 0.5794 -0.6265 0.058 Uiso 1 1 calc R . . . .
C1 C 0.6223(15) 1.1563(13) -0.1742(10) 0.043(5) Uani 1 1 d . . . . .
H1 H 0.5786 1.1222 -0.1830 0.051 Uiso 1 1 calc R . . . .
C97 C 0.3353(11) 0.6731(10) -0.1608(7) 0.026(3) Uani 1 1 d . U . . .
F22 F 0.3111(13) 1.2183(12) -0.1579(12) 0.190(15) Uani 1 1 d . . . . .
F20 F 0.3262(12) 0.9780(11) -0.3724(4) 0.124(7) Uani 1 1 d . U . . .
F16 F -0.1048(9) 0.9203(10) -0.3499(7) 0.087(3) Uani 1 1 d . U . . .
C36 C 0.1941(13) 0.6133(11) -0.6918(9) 0.044(6) Uani 1 1 d . . . . .
H36 H 0.2018 0.5703 -0.7157 0.053 Uiso 1 1 calc R . . . .
C74 C -0.0288(12) 0.7097(14) -0.1977(9) 0.039(3) Uani 1 1 d . U . . .
C89 C 0.0119(12) 1.1846(11) -0.1191(8) 0.041(3) Uani 1 1 d . . . . .
F6 F 0.0892(13) 0.9686(15) 0.0678(6) 0.156(9) Uani 1 1 d . U . . .
C65 C -0.1651(14) 0.6803(15) -0.3949(9) 0.049(5) Uani 1 1 d . . . . .
H65 H -0.1529 0.6428 -0.3661 0.058 Uiso 1 1 calc R . . . .
C63 C -0.2636(13) 0.7563(13) -0.4540(10) 0.048(4) Uani 1 1 d . . . . .
H63 H -0.3171 0.7723 -0.4632 0.058 Uiso 1 1 calc R . . . .
C17 C 0.8655(12) 0.8982(13) -0.0953(8) 0.037(4) Uani 1 1 d . U . . .
H17 H 0.8843 0.8523 -0.0764 0.044 Uiso 1 1 calc R . . . .
F2 F -0.0602(9) 1.1956(8) -0.1113(6) 0.0778(17) Uani 1 1 d . U . . .
C64 C -0.2432(15) 0.7037(14) -0.4072(10) 0.050(5) Uani 1 1 d . U . . .
H64 H -0.2835 0.6854 -0.3850 0.060 Uiso 1 1 calc R . . . .
C47 C 0.3765(13) 0.9918(13) -0.5978(9) 0.041(3) Uani 1 1 d . U . . .
H47 H 0.3997 1.0375 -0.5809 0.050 Uiso 1 1 calc R . . . .
C46 C 0.4082(14) 0.9593(14) -0.6396(9) 0.043(3) Uani 1 1 d . U . . .
H46 H 0.4552 0.9824 -0.6513 0.052 Uiso 1 1 calc R . . . .
C18 C 0.9092(15) 0.9319(17) -0.1437(11) 0.056(6) Uani 1 1 d . . . . .
H18 H 0.9528 0.9062 -0.1584 0.067 Uiso 1 1 calc R . . . .
F27 F 0.2343(9) 0.7563(7) -0.3193(8) 0.078(5) Uani 1 1 d . . . . .
C108 C 0.2262(13) 0.3310(12) -0.3242(8) 0.032(4) Uani 1 1 d . . . . .
H108 H 0.2397 0.3090 -0.3588 0.039 Uiso 1 1 calc R . . . .
C99 C 0.3726(10) 0.4038(8) -0.3870(6) 0.013(3) Uani 1 1 d . U . . .
F26 F 0.1180(8) 0.7058(8) -0.3021(6) 0.065(2) Uani 1 1 d . . . . .
C125 C 0.4257(10) 0.5748(8) -0.3151(7) 0.020(3) Uani 1 1 d . . . . .
H125 H 0.4074 0.6017 -0.3487 0.024 Uiso 1 1 calc R . . . .
C100 C 0.3943(10) 0.4352(9) -0.4388(6) 0.018(3) Uani 1 1 d . . . . .
H100 H 0.3783 0.4862 -0.4499 0.021 Uiso 1 1 calc R . . . .
C127 C 0.5247(10) 0.5736(9) -0.2324(6) 0.023(2) Uani 1 1 d . U . . .
H127 H 0.5675 0.5986 -0.2107 0.027 Uiso 1 1 calc R . . . .
C107 C 0.2597(11) 0.4020(11) -0.3074(7) 0.025(3) Uani 1 1 d . U . . .
F25 F 0.1402(8) 0.7822(8) -0.3762(6) 0.065(2) Uani 1 1 d . U . . .
C128 C 0.4903(11) 0.4950(10) -0.2166(7) 0.026(2) Uani 1 1 d . U . . .
C129 C 0.4223(11) 0.4609(12) -0.2478(7) 0.028(4) Uani 1 1 d . U . . .
H129 H 0.3992 0.4138 -0.2364 0.034 Uiso 1 1 calc R . . . .
B2 B 0.3207(11) 0.4566(9) -0.3435(6) 0.014(2) Uani 1 1 d . U . . .
C104 C 0.4012(10) 0.3305(9) -0.3684(6) 0.022(2) Uani 1 1 d . U . . .
H104 H 0.3868 0.3099 -0.3336 0.026 Uiso 1 1 calc R . . . .
C119 C 0.1852(13) 0.6503(13) -0.3772(10) 0.044(5) Uani 1 1 d . . . . .
C123 C 0.1679(14) 0.7251(11) -0.3451(8) 0.043(5) Uani 1 1 d . . . . .
C126 C 0.4882(11) 0.6035(9) -0.2800(7) 0.025(4) Uani 1 1 d . U . . .
C124 C 0.3894(11) 0.5055(9) -0.3007(6) 0.020(2) Uani 1 1 d . U . . .
C112 C 0.2299(12) 0.4344(11) -0.2541(7) 0.030(4) Uani 1 1 d . . . . .
H112 H 0.2495 0.4830 -0.2399 0.036 Uiso 1 1 calc R . . . .
O1 O 0.4212(7) 1.0502(8) -0.0497(5) 0.025(3) Uani 1 1 d . . . . .
F47 F 0.4025(12) 0.4553(10) -0.5605(6) 0.125(6) Uani 1 1 d . . . . .
F38 F 0.2086(11) 0.4629(8) -0.1377(5) 0.106(5) Uani 1 1 d . . . . .
F42 F 0.1917(8) 0.1581(7) -0.3219(8) 0.083(5) Uani 1 1 d . U . . .
F37 F 0.1125(13) 0.4987(12) -0.1809(6) 0.113(7) Uani 1 1 d . U . . .
C101 C 0.4387(10) 0.3912(9) -0.4728(6) 0.021(2) Uani 1 1 d . U . . .
F48 F 0.5077(16) 0.4896(15) -0.5212(7) 0.155(9) Uani 1 1 d . U . . .
N7 N 0.5192(9) 1.1176(9) -0.0011(6) 0.026(4) Uani 1 1 d . U . . .
H7A H 0.5450 1.1476 0.0242 0.031 Uiso 1 1 calc R . . . .
C110 C 0.1373(13) 0.3241(12) -0.2464(8) 0.039(5) Uani 1 1 d . . . . .
H110 H 0.0921 0.3025 -0.2309 0.047 Uiso 1 1 calc R . . . .
C109 C 0.1715(12) 0.2887(11) -0.2914(7) 0.026(3) Uani 1 1 d . U . . .
C103 C 0.4547(10) 0.2844(9) -0.4036(6) 0.0223(18) Uani 1 1 d . . . . .
N3 N 0.6889(10) 0.9492(10) -0.0180(8) 0.039(4) Uani 1 1 d . . . . .
C27 C 0.4416(11) 1.1027(10) -0.0070(6) 0.025(3) Uani 1 1 d D U . . .
C106 C 0.4703(11) 0.4334(10) -0.5242(7) 0.033(3) Uani 1 1 d . U . . .
C102 C 0.4688(11) 0.3198(9) -0.4578(6) 0.0223(18) Uani 1 1 d . U . . .
H102 H 0.4994 0.2926 -0.4831 0.027 Uiso 1 1 calc R . . . .
F43 F 0.4111(9) 0.1574(7) -0.3807(9) 0.112(6) Uani 1 1 d . U . . .
C105 C 0.4734(10) 0.2057(9) -0.3904(6) 0.026(2) Uani 1 1 d . U . . .
C114 C 0.1441(14) 0.4298(13) -0.1714(10) 0.044(5) Uani 1 1 d . U . . .
C22 C 0.5501(11) 0.8744(11) -0.1983(9) 0.037(5) Uani 1 1 d . . . . .
H22 H 0.5663 0.8390 -0.2257 0.044 Uiso 1 1 calc R . . . .
C113 C 0.1389(13) 0.2112(13) -0.3168(8) 0.037(4) Uani 1 1 d . U . . .
C111 C 0.1733(13) 0.3936(12) -0.2252(8) 0.032(4) Uani 1 1 d . U . . .
F46 F 0.4971(12) 0.3784(10) -0.5634(6) 0.125(6) Uani 1 1 d . . . . .
C4 C 0.7706(11) 1.0038(12) -0.1053(8) 0.030(4) Uani 1 1 d . U . . .
C14 C 0.7751(16) 0.8371(16) 0.0044(11) 0.062(7) Uani 1 1 d . . . . .
H14 H 0.8218 0.8080 -0.0004 0.074 Uiso 1 1 calc R . . . .
C12 C 0.6594(14) 0.8617(12) 0.0563(9) 0.043(5) Uani 1 1 d . U . . .
H12 H 0.6267 0.8476 0.0852 0.051 Uiso 1 1 calc R . . . .
C2AA C 0.6389(14) 0.9283(13) 0.0232(8) 0.046(5) Uani 1 1 d . . . . .
H2AA H 0.5927 0.9578 0.0289 0.055 Uiso 1 1 calc R . . . .
F44 F 0.5230(15) 0.2002(9) -0.3459(10) 0.184(10) Uani 1 1 d . U . . .
C15 C 0.7549(11) 0.9049(9) -0.0347(7) 0.021(3) Uani 1 1 d . U . . .
C54 C 0.1020(13) 0.9628(10) -0.6723(7) 0.028(4) Uani 1 1 d . U . . .
H54 H 0.1556 0.9674 -0.6813 0.034 Uiso 1 1 calc R . . . .
F45 F 0.4917(11) 0.1591(10) -0.4324(7) 0.094(5) Uani 1 1 d . U . . .
F3 F 0.0448(14) 1.2397(14) -0.0823(10) 0.134(7) Uani 1 1 d . U . . .
F39 F 0.1117(10) 0.3829(7) -0.1388(5) 0.077(3) Uani 1 1 d . . . . .
F21 F 0.4401(10) 0.9777(9) -0.3298(7) 0.094(3) Uani 1 1 d . U . . .
F32 F 0.4784(8) 0.7423(9) -0.2999(7) 0.068(4) Uani 1 1 d . . . . .
F33 F 0.5881(10) 0.7055(10) -0.2692(8) 0.093(6) Uani 1 1 d . . . . .
F4 F -0.0375(12) 0.9840(13) 0.0412(9) 0.117(5) Uani 1 1 d . U . . .
F31 F 0.5462(10) 0.6784(9) -0.3579(7) 0.078(5) Uani 1 1 d . . . . .
F41 F 0.0986(10) 0.2118(7) -0.3683(5) 0.077(3) Uani 1 1 d . . . . .
F34 F 0.5010(10) 0.3801(9) -0.1566(7) 0.134(9) Uani 1 1 d D . . . .
F40 F 0.1069(12) 0.1684(10) -0.2773(6) 0.106(5) Uani 1 1 d . . . . .
F35 F 0.4961(12) 0.4872(12) -0.1147(6) 0.126(7) Uani 1 1 d D U . . .
F36 F 0.6024(10) 0.4385(11) -0.1619(8) 0.112(6) Uani 1 1 d D U . . .
C28 C 0.3728(11) 1.1303(10) 0.0240(7) 0.028(3) Uani 1 1 d . U . . .
C33 C 0.3947(13) 1.1877(12) 0.0708(8) 0.038(4) Uani 1 1 d . U . . .
H33 H 0.4463 1.2104 0.0743 0.046 Uiso 1 1 calc R . . . .
C130 C 0.5232(11) 0.6809(9) -0.2996(8) 0.030(4) Uani 1 1 d . U . . .
C30 C 0.2389(19) 1.1304(18) 0.0533(12) 0.069(7) Uani 1 1 d . U . . .
H30 H 0.1857 1.1118 0.0476 0.083 Uiso 1 1 calc R . . . .
C13 C 0.7273(16) 0.8151(16) 0.0480(11) 0.061(3) Uani 1 1 d . U . . .
H13 H 0.7401 0.7708 0.0708 0.073 Uiso 1 1 calc R . . . .
C131 C 0.5232(11) 0.4493(9) -0.1617(7) 0.031(3) Uani 1 1 d . U . . .
C29 C 0.2972(13) 1.1064(13) 0.0167(9) 0.038(3) Uani 1 1 d . U . . .
H29 H 0.2816 1.0723 -0.0138 0.046 Uiso 1 1 calc R . . . .
C31 C 0.2610(16) 1.1818(16) 0.0978(11) 0.053(3) Uani 1 1 d . U . . .
H31 H 0.2221 1.1998 0.1214 0.063 Uiso 1 1 calc R . . . .
C32 C 0.3418(15) 1.2073(15) 0.1079(10) 0.051(3) Uani 1 1 d . U . . .
H32 H 0.3581 1.2376 0.1402 0.061 Uiso 1 1 calc R . . . .
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
N1 Ir1 N5 98.4(5) . .
N1 Ir1 N6 93.6(6) . .
N1 Ir1 C2 81.6(6) . .
N1 Ir1 N3 171.0(6) . .
N6 Ir1 N5 74.2(5) . .
C2 Ir1 N5 178.2(7) . .
C2 Ir1 N6 103.9(7) . .
C2 Ir1 N3 92.3(7) . .
N3 Ir1 N5 87.9(6) . .
N3 Ir1 N6 94.4(6) . .
C4 Ir1 N5 94.5(6) . .
C4 Ir1 N1 91.1(7) . .
C4 Ir1 N6 168.3(7) . .
C4 Ir1 C2 87.3(8) . .
C4 Ir1 N3 81.9(8) . .
C25 N5 Ir1 115.8(11) . .
C25 N5 C21 121.5(16) . .
C21 N5 Ir1 122.6(13) . .
C5 N1 Ir1 115.5(10) . .
C5 N1 C1 118.8(15) . .
C1 N1 Ir1 125.5(13) . .
C95 C96 C91 120.5(14) . .
F9 C98 F8 109.3(14) . .
F9 C98 F7 107.5(14) . .
F9 C98 C95 116.4(15) . .
F8 C98 F7 94.3(14) . .
F8 C98 C95 114.8(15) . .
F7 C98 C95 112.2(15) . .
C96 C91 B1 122.8(13) . .
C92 C91 C96 116.0(13) . .
C92 C91 B1 120.8(13) . .
C91 C92 H92 119.8 . .
C93 C92 C91 120.6(13) . .
C93 C92 H92 119.6 . .
C96 C95 C98 117.8(15) . .
C94 C95 C96 121.4(16) . .
C94 C95 C98 120.4(17) . .
C92 C93 C94 122.9(14) . .
C92 C93 C97 116.2(12) . .
C94 C93 C97 120.7(15) . .
C95 C94 C93 118.4(18) . .
N12 Ir2 N13 77.0(6) . .
N11 Ir2 N12 88.2(6) . .
N11 Ir2 N8 171.1(6) . .
N11 Ir2 N13 95.2(5) . .
N8 Ir2 N12 97.1(7) . .
N8 Ir2 N13 93.0(6) . .
C9 Ir2 N12 176.0(6) . .
C9 Ir2 N11 95.6(5) . .
C9 Ir2 N8 79.0(6) . .
C9 Ir2 N13 103.7(6) . .
C9 Ir2 C10 84.5(6) . .
C10 Ir2 N12 95.1(6) . .
C10 Ir2 N11 79.9(6) . .
C10 Ir2 N8 92.4(6) . .
C10 Ir2 N13 170.9(6) . .
C58 N12 Ir2 117.7(10) . .
C54 N12 Ir2 129.4(14) . .
C54 N12 C58 112.3(15) . .
C53 N11 Ir2 126.7(12) . .
C53 N11 C49 114.0(15) . .
C49 N11 Ir2 119.0(12) . .
C38 N8 Ir2 116.1(13) . .
C34 N8 Ir2 123.0(16) . .
C34 N8 C38 118.9(18) . .
F30 C122 C121 112.0(16) . .
F30 C122 F29 106.0(16) . .
F29 C122 C121 111.0(16) . .
F28 C122 F30 103.5(16) . .
F28 C122 C121 107.3(15) . .
F28 C122 F29 117.0(18) . .
C115 C116 H116 117.9 . .
C115 C116 C121 124.1(17) . .
C121 C116 H116 118.0 . .
C115 C120 H120 118.1 . .
C115 C120 C119 123.8(16) . .
C119 C120 H120 118.2 . .
C116 C115 C120 113.7(17) . .
C116 C115 B2 124.0(16) . .
C120 C115 B2 121.6(14) . .
C116 C121 C122 121.0(15) . .
C116 C121 C118 122.1(14) . .
C118 C121 C122 117.0(15) . .
C121 C118 H118 121.9 . .
C119 C118 C121 116.1(16) . .
C119 C118 H118 121.9 . .
C59 O2 C60 105.1(13) . .
C60 N14 N13 106.9(14) . .
O2 C59 C58 122.3(17) . .
N13 C59 O2 108.4(15) . .
N13 C59 C58 129.2(17) . .
C75 C80 H80 118.9 . .
C79 C80 H80 118.8 . .
C79 C80 C75 122.3(14) . .
N14 N13 Ir2 142.0(12) . .
C59 N13 Ir2 109.3(11) . .
C59 N13 N14 108.7(14) . .
C83 C88 H88 116.2 . .
C83 C88 C87 128(2) . .
C87 C88 H88 116.2 . .
N6 C26 C25 117.4(13) . .
N6 C26 O1 115.1(12) . .
O1 C26 C25 127.5(13) . .
C26 N6 Ir1 117.0(10) . .
C26 N6 N7 105.5(13) . .
N7 N6 Ir1 137.0(11) . .
C83 C84 H84 118.4 . .
C85 C84 H84 118.2 . .
C85 C84 C83 123.4(16) . .
C68 C67 C72 111.9(16) . .
C68 C67 B1 128.1(14) . .
C72 C67 B1 120.0(14) . .
C6 C2 Ir1 114.1(13) . .
C4AA C2 Ir1 128.5(15) . .
C4AA C2 C6 116.7(18) . .
C43 C9 Ir2 127.4(12) . .
C39 C9 Ir2 113.3(11) . .
C39 C9 C43 119.1(15) . .
C75 C76 H76 117.7 . .
C75 C76 C77 124.9(17) . .
C77 C76 H76 117.5 . .
C88 C83 C84 110.4(17) . .
C88 C83 B1 126.1(18) . .
C84 C83 B1 122.8(16) . .
O2 C60 C61 124.3(16) . .
N14 C60 O2 110.8(14) . .
N14 C60 C61 124.7(16) . .
C88 C87 C90 121.7(18) . .
C86 C87 C88 114.7(18) . .
C86 C87 C90 121.8(18) . .
C80 C75 B1 122.5(14) . .
C76 C75 C80 116.2(15) . .
C76 C75 B1 120.4(16) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C41 C40 C39 121.2(16) . .
C67 C68 H68 116.5 . .
C67 C68 C69 127.0(17) . .
C69 C68 H68 116.5 . .
C58 C57 H57 118.0 . .
C58 C57 C56 123.8(17) . .
C56 C57 H57 118.2 . .
C66 C61 C60 123.5(19) . .
C66 C61 C62 121.7(19) . .
C62 C61 C60 114.8(16) . .
C6 C7 H7 122.3 . .
C6 C7 C8 115.2(17) . .
C8 C7 H7 122.4 . .
C67 C72 H72 116.7 . .
C67 C72 C71 126.7(16) . .
C71 C72 H72 116.6 . .
C23 C24 H24 124.8 . .
C23 C24 C25 110.3(17) . .
C25 C24 H24 124.9 . .
C43 C42 H42 117.5 . .
C41 C42 H42 117.4 . .
C41 C42 C43 125.2(17) . .
C68 C69 C73 123.1(18) . .
C70 C69 C68 119.7(19) . .
C70 C69 C73 117.1(19) . .
C17 C16 C4 123.1(18) . .
C17 C16 C15 121.6(17) . .
C4 C16 C15 115.3(17) . .
C72 C71 C70 110.2(17) . .
C72 C71 C74 123.5(16) . .
C74 C71 C70 126.2(18) . .
C24 C23 H23 117.8 . .
C22 C23 C24 124.4(19) . .
C22 C23 H23 117.8 . .
N11 C53 H53 117.7 . .
N11 C53 C52 124.6(18) . .
C52 C53 H53 117.7 . .
C59 C58 N12 106.1(14) . .
C57 C58 N12 121.4(15) . .
C57 C58 C59 132.3(17) . .
C84 C85 C89 115.0(16) . .
C86 C85 C84 126.3(17) . .
C86 C85 C89 114.8(16) . .
C48 C10 Ir2 113.3(12) . .
C48 C10 C44 121.1(16) . .
C44 C10 Ir2 125.6(12) . .
N5 C25 C26 115.4(14) . .
N5 C25 C24 125.9(15) . .
C26 C25 C24 118.3(15) . .
C9 C43 H43 120.3 . .
C42 C43 C9 119.3(17) . .
C42 C43 H43 120.4 . .
C57 C56 H56 122.4 . .
C55 C56 C57 115.2(16) . .
C55 C56 H56 122.4 . .
C69 C70 C71 124.3(19) . .
C69 C70 H70 117.8 . .
C71 C70 H70 117.9 . .
C2 C6 C5 113.0(15) . .
C7 C6 C2 126.6(16) . .
C7 C6 C5 120.2(16) . .
N5 C21 H21 119.6 . .
N5 C21 C22 120.5(18) . .
C22 C21 H21 119.8 . .
C9 C39 C40 116.6(14) . .
C38 C39 C9 119.6(17) . .
C38 C39 C40 123.5(16) . .
N11 C49 C48 110.9(18) . .
C50 C49 N11 124(2) . .
C50 C49 C48 124(2) . .
C49 C50 H50 119.8 . .
C49 C50 C51 120(2) . .
C51 C50 H50 119.8 . .
C79 C78 H78 120.5 . .
C79 C78 C77 119.1(16) . .
C77 C78 H78 120.4 . .
C80 C79 C78 118.4(15) . .
C80 C79 C82 122.9(15) . .
C78 C79 C82 117.1(16) . .
C10 C48 C49 116.4(17) . .
C10 C48 C47 115.6(18) . .
C49 C48 C47 128(2) . .
C8 C3AA H3AA 122.2 . .
C8 C3AA C4AA 115.8(18) . .
C4AA C3AA H3AA 122.0 . .
C40 C41 C42 118.4(18) . .
C40 C41 H41 120.7 . .
C42 C41 H41 120.9 . .
C7 C8 H8 118.3 . .
C3AA C8 C7 123.5(18) . .
C3AA C8 H8 118.2 . .
C91 B1 C83 111.4(14) . .
C67 B1 C91 112.9(14) . .
C67 B1 C83 102.8(15) . .
C75 B1 C91 105.7(15) . .
C75 B1 C67 110.3(14) . .
C75 B1 C83 113.9(16) . .
C50 C51 H51 120.8 . .
C52 C51 C50 118.4(18) . .
C52 C51 H51 120.8 . .
C53 C52 H52 120.8 . .
C51 C52 C53 118.5(18) . .
C51 C52 H52 120.7 . .
C2 C4AA C3AA 121.8(18) . .
C2 C4AA H4AA 119.1 . .
C3AA C4AA H4AA 119.1 . .
C10 C44 H44 122.1 . .
C45 C44 C10 115.9(17) . .
C45 C44 H44 122.1 . .
C19 C20 H20 116.8 . .
C4 C20 H20 116.7 . .
C4 C20 C19 126(2) . .
C87 C86 H86 122.2 . .
C85 C86 C87 115.8(18) . .
C85 C86 H86 122.0 . .
C61 C66 H66 120.7 . .
C61 C66 C65 119(2) . .
C65 C66 H66 120.7 . .
F17 C73 C69 122.6(18) . .
F17 C73 F18 113.9(19) . .
F17 C73 F16 91(2) . .
F18 C73 C69 113.1(16) . .
F16 C73 C69 115.6(16) . .
F16 C73 F18 95.0(18) . .
C34 C35 H35 119.4 . .
C34 C35 C36 122(2) . .
C36 C35 H35 119.1 . .
C44 C45 H45 119.5 . .
C46 C45 C44 121.1(19) . .
C46 C45 H45 119.5 . .
N8 C38 C39 110.4(18) . .
N8 C38 C37 121.3(19) . .
C37 C38 C39 128(2) . .
C76 C77 C78 117.7(16) . .
C76 C77 C81 120.3(17) . .
C78 C77 C81 121.8(17) . .
C5 C1AA H1AA 120.5 . .
C5 C1AA C3 119(2) . .
C3 C1AA H1AA 120.5 . .
N1 C5 C6 115.0(13) . .
N1 C5 C1AA 118.9(15) . .
C1AA C5 C6 124.5(17) . .
C20 C19 H19 119.2 . .
C18 C19 C20 121(2) . .
C18 C19 H19 119.3 . .
N8 C34 C35 120(2) . .
N8 C34 H34 120.2 . .
C35 C34 H34 120.1 . .
C56 C55 H55 118.5 . .
C54 C55 C56 122.9(18) . .
C54 C55 H55 118.5 . .
C1AA C3 H3 119.5 . .
C0AA C3 C1AA 121(2) . .
C0AA C3 H3 119.5 . .
C3 C0AA H0AA 121.4 . .
C3 C0AA C1 117.4(18) . .
C1 C0AA H0AA 121.2 . .
F5 C90 C87 102.2(15) . .
F6 C90 C87 122(2) . .
F6 C90 F5 106(2) . .
F6 C90 F4 125(2) . .
F4 C90 C87 104.4(18) . .
F4 C90 F5 89.2(16) . .
F19 C81 C77 116.7(16) . .
F19 C81 F21 94(2) . .
F20 C81 F19 115(2) . .
F20 C81 C77 116.7(19) . .
F20 C81 F21 101.8(18) . .
F21 C81 C77 109.1(17) . .
C61 C62 H62 119.9 . .
C63 C62 C61 120(2) . .
C63 C62 H62 119.9 . .
F24 C82 C79 118.4(17) . .
F23 C82 C79 107.4(17) . .
F23 C82 F24 93.9(15) . .
F22 C82 C79 110.9(17) . .
F22 C82 F24 119(2) . .
F22 C82 F23 104(2) . .
C38 C37 H37 120.6 . .
C36 C37 C38 119(2) . .
C36 C37 H37 120.7 . .
N1 C1 C0AA 122(2) . .
N1 C1 H1 118.8 . .
C0AA C1 H1 118.9 . .
F11 C97 C93 114.1(15) . .
F11 C97 F10 103.9(15) . .
F10 C97 C93 113.0(13) . .
F12 C97 C93 117.0(14) . .
F12 C97 F11 94.2(15) . .
F12 C97 F10 112.5(16) . .
C35 C36 H36 120.6 . .
C37 C36 C35 118.9(19) . .
C37 C36 H36 120.5 . .
F14 C74 C71 109.2(15) . .
F13 C74 C71 111.6(19) . .
F13 C74 F14 105.8(18) . .
F13 C74 F15 109.8(17) . .
F15 C74 C71 111.5(18) . .
F15 C74 F14 108.8(17) . .
F1 C89 C85 116.5(17) . .
F1 C89 F2 110.2(17) . .
F1 C89 F3 112.1(19) . .
F2 C89 C85 116.8(17) . .
F2 C89 F3 98.2(18) . .
F3 C89 C85 101.0(16) . .
C66 C65 H65 119.3 . .
C64 C65 C66 121(2) . .
C64 C65 H65 119.5 . .
C62 C63 H63 121.0 . .
C62 C63 C64 118(2) . .
C64 C63 H63 120.8 . .
C16 C17 H17 120.6 . .
C16 C17 C18 119(2) . .
C18 C17 H17 120.5 . .
C65 C64 C63 120.0(18) . .
C65 C64 H64 119.9 . .
C63 C64 H64 120.1 . .
C48 C47 H47 119.7 . .
C46 C47 C48 120(2) . .
C46 C47 H47 119.9 . .
C45 C46 H46 117.1 . .
C47 C46 C45 126(2) . .
C47 C46 H46 117.2 . .
C19 C18 C17 115(2) . .
C19 C18 H18 122.6 . .
C17 C18 H18 122.5 . .
C107 C108 H108 118.3 . .
C107 C108 C109 123.1(17) . .
C109 C108 H108 118.6 . .
C100 C99 B2 121.0(12) . .
C104 C99 C100 120.3(14) . .
C104 C99 B2 118.3(12) . .
C126 C125 H125 120.5 . .
C126 C125 C124 119.1(15) . .
C124 C125 H125 120.4 . .
C99 C100 H100 120.2 . .
C101 C100 C99 119.7(13) . .
C101 C100 H100 120.2 . .
C128 C127 H127 123.6 . .
C126 C127 H127 123.5 . .
C126 C127 C128 112.9(15) . .
C108 C107 B2 126.4(16) . .
C108 C107 C112 114.2(17) . .
C112 C107 B2 119.0(15) . .
C127 C128 C131 121.9(15) . .
C129 C128 C127 122.5(16) . .
C129 C128 C131 115.4(15) . .
C128 C129 H129 122.2 . .
C128 C129 C124 115.7(16) . .
C124 C129 H129 122.1 . .
C115 B2 C99 112.7(12) . .
C115 B2 C107 105.3(14) . .
C115 B2 C124 107.6(12) . .
C99 B2 C107 112.8(13) . .
C99 B2 C124 105.8(13) . .
C107 B2 C124 112.7(11) . .
C99 C104 H104 119.9 . .
C99 C104 C103 120.1(13) . .
C103 C104 H104 120.0 . .
C120 C119 C123 119.2(19) . .
C118 C119 C120 120.0(19) . .
C118 C119 C123 120.7(18) . .
F27 C123 F26 106.8(16) . .
F27 C123 C119 112.0(18) . .
F26 C123 C119 108.3(17) . .
F25 C123 F27 101.6(18) . .
F25 C123 F26 112.5(17) . .
F25 C123 C119 115.3(16) . .
C125 C126 C130 114.9(15) . .
C127 C126 C125 129.9(16) . .
C127 C126 C130 115.2(14) . .
C125 C124 C129 119.6(16) . .
C125 C124 B2 124.5(14) . .
C129 C124 B2 115.0(14) . .
C107 C112 H112 119.4 . .
C111 C112 C107 120.9(17) . .
C111 C112 H112 119.7 . .
C26 O1 C27 101.9(11) . .
C100 C101 C106 116.5(13) . .
C102 C101 C100 123.4(14) . .
C102 C101 C106 118.7(15) . .
N6 N7 H7A 127.4 . .
C27 N7 N6 104.9(13) . .
C27 N7 H7A 127.7 . .
C109 C110 H110 121.7 . .
C109 C110 C111 117(2) . .
C111 C110 H110 121.8 . .
C108 C109 C113 116.3(17) . .
C110 C109 C108 121.1(18) . .
C110 C109 C113 121.1(18) . .
C102 C103 C104 114.9(14) . .
C105 C103 C104 120.7(14) . .
C105 C103 C102 122.8(15) . .
C2AA N3 Ir1 124.3(14) . .
C2AA N3 C15 126.1(18) . .
C15 N3 Ir1 109.3(13) . .
O1 C27 C28 114.4(15) . .
N7 C27 O1 112.6(13) . .
N7 C27 C28 133.0(15) . .
F47 C106 C101 106.7(14) . .
F47 C106 F46 93.6(14) . .
F48 C106 F47 103(2) . .
F48 C106 C101 124.6(17) . .
F48 C106 F46 113(2) . .
F46 C106 C101 110.6(13) . .
C101 C102 C103 121.3(16) . .
C101 C102 H102 119.3 . .
C103 C102 H102 119.4 . .
F43 C105 C103 117.1(15) . .
F44 C105 C103 111.5(14) . .
F44 C105 F43 105.4(18) . .
F44 C105 F45 113.1(17) . .
F45 C105 C103 118.0(14) . .
F45 C105 F43 89.5(15) . .
F38 C114 C111 110.3(17) . .
F37 C114 F38 90.8(18) . .
F37 C114 C111 112.2(19) . .
F39 C114 F38 105.2(19) . .
F39 C114 F37 119(2) . .
F39 C114 C111 115.6(18) . .
C23 C22 C21 117.2(17) . .
C23 C22 H22 121.4 . .
C21 C22 H22 121.4 . .
F42 C113 C109 115.1(17) . .
F42 C113 F41 102.6(18) . .
F42 C113 F40 90.0(19) . .
F41 C113 C109 118.8(17) . .
F41 C113 F40 115.9(19) . .
F40 C113 C109 110.6(16) . .
C112 C111 C110 122.3(18) . .
C112 C111 C114 118.8(17) . .
C110 C111 C114 118.7(19) . .
C16 C4 Ir1 114.5(15) . .
C20 C4 Ir1 130.9(17) . .
C20 C4 C16 114.6(18) . .
C15 C14 H14 118.5 . .
C13 C14 H14 118.5 . .
C13 C14 C15 123(2) . .
C2AA C12 H12 118.6 . .
C2AA C12 C13 123(2) . .
C13 C12 H12 118.8 . .
N3 C2AA C12 118(2) . .
N3 C2AA H2AA 121.1 . .
C12 C2AA H2AA 121.1 . .
C16 C15 C14 128.4(18) . .
N3 C15 C16 118.8(15) . .
N3 C15 C14 112.2(18) . .
N12 C54 H54 118.1 . .
C55 C54 N12 124.0(19) . .
C55 C54 H54 117.9 . .
C131 F34 F36 41.7(11) . .
C131 F36 F34 38.3(9) . .
C27 C28 C33 114.7(16) . .
C29 C28 C27 127.3(17) . .
C29 C28 C33 117.8(18) . .
C28 C33 H33 119.7 . .
C32 C33 C28 121(2) . .
C32 C33 H33 119.6 . .
F32 C130 C126 117.8(16) . .
F32 C130 F33 101.3(14) . .
F32 C130 F31 102.7(16) . .
F33 C130 C126 115.5(16) . .
F33 C130 F31 104.3(17) . .
F31 C130 C126 113.3(12) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.4 . .
C31 C30 C29 119(3) . .
C14 C13 C12 118(2) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
F34 C131 C128 117.8(16) . .
F34 C131 F35 103.9(15) . .
F34 C131 F36 100.0(16) . .
F35 C131 C128 108.1(14) . .
F36 C131 C128 110.0(16) . .
F36 C131 F35 117.2(18) . .
C28 C29 C30 122(2) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.1 . .
C30 C31 H31 119.8 . .
C30 C31 C32 120(3) . .
C32 C31 H31 120.0 . .
C33 C32 C31 119(2) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N5 2.165(14) .
Ir1 N1 2.026(13) .
Ir1 N6 2.143(15) .
Ir1 C2 2.05(2) .
Ir1 N3 2.088(18) .
Ir1 C4 2.026(18) .
F9 C98 1.31(2) .
N5 C25 1.29(2) .
N5 C21 1.29(2) .
N1 C5 1.36(2) .
N1 C1 1.39(2) .
C96 C91 1.47(2) .
C96 C95 1.40(2) .
C98 F8 1.36(2) .
C98 F7 1.37(2) .
C98 C95 1.45(2) .
C91 C92 1.41(2) .
C91 B1 1.64(3) .
C92 H92 0.9300 .
C92 C93 1.36(2) .
C95 C94 1.35(3) .
C93 C94 1.42(2) .
C93 C97 1.50(2) .
Ir2 N12 2.173(15) .
Ir2 N11 2.038(11) .
Ir2 N8 2.083(17) .
Ir2 N13 2.198(14) .
Ir2 C9 1.982(14) .
Ir2 C10 2.009(17) .
F30 C122 1.34(2) .
N12 C58 1.46(2) .
N12 C54 1.34(2) .
N11 C53 1.307(19) .
N11 C49 1.36(3) .
N8 C38 1.36(3) .
N8 C34 1.33(2) .
C122 C121 1.56(2) .
C122 F29 1.35(2) .
C122 F28 1.34(2) .
C116 H116 0.9300 .
C116 C115 1.32(2) .
C116 C121 1.40(2) .
C120 H120 0.9300 .
C120 C115 1.42(2) .
C120 C119 1.42(3) .
C115 B2 1.62(2) .
C121 C118 1.41(2) .
C118 H118 0.9300 .
C118 C119 1.35(3) .
O2 C59 1.35(2) .
O2 C60 1.40(2) .
N14 N13 1.377(16) .
N14 C60 1.29(2) .
C59 N13 1.35(2) .
C59 C58 1.44(2) .
C80 H80 0.9300 .
C80 C75 1.42(2) .
C80 C79 1.40(2) .
C88 H88 0.9300 .
C88 C83 1.38(3) .
C88 C87 1.46(3) .
C26 N6 1.25(2) .
C26 C25 1.472(19) .
C26 O1 1.345(17) .
N6 N7 1.424(18) .
C84 H84 0.9300 .
C84 C83 1.43(3) .
C84 C85 1.34(2) .
C67 C68 1.35(2) .
C67 C72 1.40(2) .
C67 B1 1.63(3) .
C2 C6 1.40(3) .
C2 C4AA 1.36(2) .
C9 C43 1.44(2) .
C9 C39 1.41(2) .
C76 H76 0.9300 .
C76 C75 1.339(19) .
C76 C77 1.40(2) .
C83 B1 1.65(3) .
C60 C61 1.45(2) .
C87 C86 1.46(3) .
C87 C90 1.50(3) .
C75 B1 1.62(3) .
C40 H40 0.9300 .
C40 C39 1.56(2) .
C40 C41 1.35(2) .
C68 H68 0.9300 .
C68 C69 1.38(2) .
C57 H57 0.9300 .
C57 C58 1.28(2) .
C57 C56 1.35(2) .
C61 C66 1.30(2) .
C61 C62 1.44(3) .
C7 H7 0.9300 .
C7 C6 1.29(2) .
C7 C8 1.41(3) .
C72 H72 0.9300 .
C72 C71 1.45(3) .
C24 H24 0.9300 .
C24 C23 1.44(3) .
C24 C25 1.50(2) .
C42 H42 0.9300 .
C42 C43 1.39(3) .
C42 C41 1.37(3) .
C69 C70 1.26(3) .
C69 C73 1.44(2) .
C16 C17 1.32(3) .
C16 C4 1.37(3) .
C16 C15 1.43(2) .
C71 C70 1.48(2) .
C71 C74 1.46(3) .
C23 H23 0.9300 .
C23 C22 1.34(3) .
C53 H53 0.9300 .
C53 C52 1.39(3) .
C85 C86 1.32(3) .
C85 C89 1.65(2) .
C10 C48 1.46(2) .
C10 C44 1.47(2) .
C43 H43 0.9300 .
C56 H56 0.9300 .
C56 C55 1.35(3) .
C70 H70 0.9300 .
C6 C5 1.53(2) .
C21 H21 0.9300 .
C21 C22 1.49(3) .
C39 C38 1.41(2) .
C49 C50 1.33(3) .
C49 C48 1.46(3) .
C50 H50 0.9300 .
C50 C51 1.36(2) .
C78 H78 0.9300 .
C78 C79 1.40(2) .
C78 C77 1.41(2) .
C79 C82 1.47(3) .
C48 C47 1.49(2) .
C3AA H3AA 0.9300 .
C3AA C8 1.39(3) .
C3AA C4AA 1.41(2) .
C41 H41 0.9300 .
C8 H8 0.9300 .
C51 H51 0.9300 .
C51 C52 1.33(3) .
C52 H52 0.9300 .
C4AA H4AA 0.9300 .
F14 C74 1.40(2) .
F13 C74 1.25(2) .
C44 H44 0.9300 .
C44 C45 1.41(2) .
C20 H20 0.9300 .
C20 C19 1.34(3) .
C20 C4 1.32(2) .
F11 C97 1.36(2) .
F15 C74 1.34(2) .
F10 C97 1.36(2) .
F19 C81 1.24(2) .
C86 H86 0.9300 .
F24 C82 1.35(2) .
F1 C89 1.23(2) .
F12 C97 1.28(2) .
C66 H66 0.9300 .
C66 C65 1.43(3) .
C73 F17 1.15(2) .
C73 F18 1.34(2) .
C73 F16 1.36(2) .
C35 H35 0.9300 .
C35 C34 1.36(3) .
C35 C36 1.36(3) .
C45 H45 0.9300 .
C45 C46 1.39(3) .
C38 C37 1.37(3) .
C77 C81 1.48(2) .
F5 C90 1.45(2) .
C1AA H1AA 0.9300 .
C1AA C5 1.41(2) .
C1AA C3 1.41(3) .
C19 H19 0.9300 .
C19 C18 1.30(4) .
F23 C82 1.33(2) .
C34 H34 0.9300 .
C55 H55 0.9300 .
C55 C54 1.31(3) .
C3 H3 0.9300 .
C3 C0AA 1.36(4) .
C0AA H0AA 0.9300 .
C0AA C1 1.39(3) .
C90 F6 1.09(2) .
C90 F4 1.33(3) .
C81 F20 1.23(2) .
C81 F21 1.40(3) .
C62 H62 0.9300 .
C62 C63 1.37(3) .
C82 F22 1.30(2) .
C37 H37 0.9300 .
C37 C36 1.35(3) .
C1 H1 0.9300 .
C36 H36 0.9300 .
C89 F2 1.23(2) .
C89 F3 1.34(3) .
C65 H65 0.9300 .
C65 C64 1.35(3) .
C63 H63 0.9300 .
C63 C64 1.42(3) .
C17 H17 0.9300 .
C17 C18 1.50(3) .
C64 H64 0.9300 .
C47 H47 0.9300 .
C47 C46 1.27(3) .
C46 H46 0.9300 .
C18 H18 0.9300 .
F27 C123 1.31(3) .
C108 H108 0.9300 .
C108 C107 1.36(3) .
C108 C109 1.42(3) .
C99 C100 1.391(17) .
C99 B2 1.64(2) .
C99 C104 1.38(2) .
F26 C123 1.39(2) .
C125 H125 0.9300 .
C125 C126 1.35(2) .
C125 C124 1.37(2) .
C100 H100 0.9300 .
C100 C101 1.35(2) .
C127 H127 0.9300 .
C127 C128 1.50(2) .
C127 C126 1.32(2) .
C107 B2 1.65(2) .
C107 C112 1.48(2) .
F25 C123 1.27(2) .
C128 C129 1.40(3) .
C128 C131 1.55(2) .
C129 H129 0.9300 .
C129 C124 1.50(2) .
B2 C124 1.66(2) .
C104 H104 0.9300 .
C104 C103 1.48(2) .
C119 C123 1.51(3) .
C126 C130 1.51(2) .
C112 H112 0.9300 .
C112 C111 1.38(3) .
O1 C27 1.349(19) .
F47 C106 1.39(2) .
F38 C114 1.38(3) .
F42 C113 1.26(2) .
F37 C114 1.28(3) .
C101 C106 1.52(2) .
C101 C102 1.33(2) .
F48 C106 1.13(2) .
N7 H7A 0.8600 .
N7 C27 1.30(2) .
C110 H110 0.9300 .
C110 C109 1.37(3) .
C110 C111 1.38(3) .
C109 C113 1.51(3) .
C103 C102 1.43(2) .
C103 C105 1.39(2) .
N3 C2AA 1.37(3) .
N3 C15 1.40(2) .
C27 C28 1.47(2) .
C106 F46 1.40(2) .
C102 H102 0.9300 .
F43 C105 1.35(2) .
C105 F44 1.27(2) .
C105 F45 1.31(2) .
C114 C111 1.51(3) .
C114 F39 1.25(2) .
C22 H22 0.9300 .
C113 F41 1.32(2) .
C113 F40 1.32(2) .
C14 H14 0.9300 .
C14 C15 1.48(3) .
C14 C13 1.39(3) .
C12 H12 0.9300 .
C12 C2AA 1.39(3) .
C12 C13 1.40(3) .
C2AA H2AA 0.9300 .
C54 H54 0.9300 .
F32 C130 1.27(2) .
F33 C130 1.30(2) .
F31 C130 1.44(2) .
F34 F36 1.955(13) .
F34 C131 1.23(2) .
F35 C131 1.37(2) .
F36 C131 1.32(2) .
C28 C33 1.48(2) .
C28 C29 1.31(3) .
C33 H33 0.9300 .
C33 C32 1.32(3) .
C30 H30 0.9300 .
C30 C29 1.40(3) .
C30 C31 1.37(4) .
C13 H13 0.9300 .
C29 H29 0.9300 .
C31 H31 0.9300 .
C31 C32 1.40(3) .
C32 H32 0.9300 .
