#------------------------------------------------------------------------------
#$Date: 2019-09-04 10:30:53 +0300 (Wed, 04 Sep 2019) $
#$Revision: 217975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/36/7233646.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_7233646
loop_
_publ_author_name
'Hongtao Cao'
'Haizhu Sun'
'Yongming Yin'
'Xuemei Wen'
'Guogang Shan'
'Zhongmin Su'
'Ronglin Zhong'
'Wenfa Xie'
'Peng Li'
'Dongxia Zhu'
_publ_section_title
;
 Iridium(III) complexes adopting 1,2-diphenyl-1H-benzoimidazole ligands
 for highly efficient organic light-emitting diodes with low efficiency
 roll-off and non-doped feature
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2150
_journal_page_last               2159
_journal_paper_doi               10.1039/C3TC32092H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C49 H45 Ir N8 O3'
_chemical_formula_sum            'C49 H45 Ir N8 O3'
_chemical_formula_weight         985.79
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 132.756(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.303(5)
_cell_length_b                   22.847(5)
_cell_length_c                   19.514(5)
_cell_measurement_reflns_used    22928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      1.78
_cell_volume                     4355(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22928
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1983
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                5540
_reflns_number_total             7896
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-2150.cif
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7233646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.00866(2) -0.270434(10) 0.162566(16) 0.03394(10) Uani 1 1 d . . .
N1 N -0.1169(6) -0.2358(2) 0.0240(4) 0.0394(13) Uani 1 1 d . . .
N2 N -0.1529(5) -0.3361(2) 0.0714(4) 0.0405(13) Uani 1 1 d . . .
N3 N -0.1838(6) -0.3901(2) 0.0817(4) 0.0481(15) Uani 1 1 d . . .
N4 N -0.3088(6) -0.3730(3) -0.0717(4) 0.0551(16) Uani 1 1 d . . .
N5 N -0.1250(5) -0.2196(2) 0.1711(4) 0.0356(12) Uani 1 1 d . . .
N6 N -0.1458(5) -0.1450(2) 0.2337(4) 0.0381(13) Uani 1 1 d . . .
N7 N 0.1354(5) -0.3184(2) 0.1786(3) 0.0361(12) Uani 1 1 d . . .
N8 N 0.3208(5) -0.3751(2) 0.2684(4) 0.0399(13) Uani 1 1 d . . .
C1 C -0.0975(8) -0.1830(3) 0.0050(6) 0.058(2) Uani 1 1 d . . .
H1 H -0.0318 -0.1581 0.0539 0.070 Uiso 1 1 calc R . .
C2 C -0.1742(10) -0.1643(4) -0.0874(6) 0.072(3) Uani 1 1 d . . .
H2 H -0.1593 -0.1274 -0.0992 0.086 Uiso 1 1 calc R . .
C3 C -0.2709(10) -0.2005(5) -0.1598(7) 0.084(3) Uani 1 1 d . . .
H3 H -0.3211 -0.1889 -0.2212 0.100 Uiso 1 1 calc R . .
C4 C -0.2927(9) -0.2544(4) -0.1405(6) 0.070(2) Uani 1 1 d . . .
H4 H -0.3590 -0.2795 -0.1887 0.084 Uiso 1 1 calc R . .
C5 C -0.2141(7) -0.2710(3) -0.0477(5) 0.0457(17) Uani 1 1 d . . .
C6 C -0.2280(7) -0.3267(3) -0.0192(5) 0.0437(17) Uani 1 1 d . . .
C7 C -0.2759(8) -0.4097(3) -0.0053(6) 0.058(2) Uani 1 1 d . . .
C8 C -0.3367(10) -0.4706(4) -0.0279(7) 0.083(3) Uani 1 1 d . . .
H8A H -0.3012 -0.4897 0.0286 0.125 Uiso 1 1 calc R . .
H8B H -0.3129 -0.4929 -0.0569 0.125 Uiso 1 1 calc R . .
H8C H -0.4345 -0.4678 -0.0697 0.125 Uiso 1 1 calc R . .
C9 C -0.2544(7) -0.2226(2) 0.1396(4) 0.0377(15) Uani 1 1 d . . .
C10 C -0.3616(7) -0.2622(3) 0.0792(5) 0.0498(18) Uani 1 1 d . . .
H10 H -0.3527 -0.2934 0.0531 0.060 Uiso 1 1 calc R . .
C11 C -0.4799(8) -0.2531(3) 0.0602(6) 0.056(2) Uani 1 1 d . . .
H11 H -0.5533 -0.2784 0.0198 0.067 Uiso 1 1 calc R . .
C12 C -0.4932(8) -0.2063(3) 0.1004(5) 0.0561(19) Uani 1 1 d . . .
H12 H -0.5748 -0.2021 0.0867 0.067 Uiso 1 1 calc R . .
C13 C -0.3906(7) -0.1669(3) 0.1587(5) 0.0514(18) Uani 1 1 d . . .
H13 H -0.4005 -0.1355 0.1840 0.062 Uiso 1 1 calc R . .
C14 C -0.2693(7) -0.1765(3) 0.1782(5) 0.0414(16) Uani 1 1 d . . .
C15 C -0.1223(7) -0.0907(3) 0.2801(5) 0.0418(16) Uani 1 1 d . . .
C16 C -0.0906(7) -0.0415(3) 0.2582(5) 0.0450(17) Uani 1 1 d . . .
H16 H -0.0843 -0.0431 0.2135 0.054 Uiso 1 1 calc R . .
C17 C -0.0677(8) 0.0110(3) 0.3031(6) 0.057(2) Uani 1 1 d . . .
H17 H -0.0438 0.0444 0.2897 0.069 Uiso 1 1 calc R . .
C18 C -0.0801(9) 0.0135(4) 0.3662(6) 0.068(3) Uani 1 1 d . . .
H18 H -0.0647 0.0486 0.3961 0.082 Uiso 1 1 calc R . .
C19 C -0.1154(9) -0.0360(4) 0.3864(6) 0.070(2) Uani 1 1 d . . .
H19 H -0.1253 -0.0338 0.4291 0.084 Uiso 1 1 calc R . .
C20 C -0.1363(7) -0.0892(3) 0.3436(5) 0.0521(19) Uani 1 1 d . . .
H20 H -0.1591 -0.1227 0.3575 0.062 Uiso 1 1 calc R . .
C21 C -0.0605(6) -0.1727(3) 0.2283(4) 0.0356(14) Uani 1 1 d . . .
C22 C 0.0791(6) -0.1625(3) 0.2718(4) 0.0361(15) Uani 1 1 d . . .
C23 C 0.1664(7) -0.1190(3) 0.3371(5) 0.0451(17) Uani 1 1 d . . .
H23 H 0.1357 -0.0928 0.3559 0.054 Uiso 1 1 calc R . .
C24 C 0.2973(8) -0.1152(3) 0.3732(5) 0.056(2) Uani 1 1 d . . .
H24 H 0.3562 -0.0864 0.4168 0.068 Uiso 1 1 calc R . .
C25 C 0.3417(7) -0.1548(3) 0.3443(5) 0.055(2) Uani 1 1 d . . .
H25 H 0.4304 -0.1519 0.3684 0.066 Uiso 1 1 calc R . .
C26 C 0.2573(7) -0.1979(3) 0.2811(5) 0.0508(18) Uani 1 1 d . . .
H26 H 0.2897 -0.2235 0.2628 0.061 Uiso 1 1 calc R . .
C27 C 0.1236(7) -0.2042(3) 0.2435(5) 0.0399(15) Uani 1 1 d . . .
C28 C 0.0788(6) -0.3117(3) 0.2830(4) 0.0357(14) Uani 1 1 d . . .
C29 C 0.0404(7) -0.3098(3) 0.3330(5) 0.0475(17) Uani 1 1 d . . .
H29 H -0.0331 -0.2863 0.3118 0.057 Uiso 1 1 calc R . .
C30 C 0.1083(8) -0.3422(3) 0.4148(5) 0.0524(19) Uani 1 1 d . . .
H30 H 0.0804 -0.3396 0.4474 0.063 Uiso 1 1 calc R . .
C31 C 0.2155(8) -0.3775(3) 0.4472(5) 0.058(2) Uani 1 1 d . . .
H31 H 0.2600 -0.3989 0.5017 0.069 Uiso 1 1 calc R . .
C32 C 0.2585(8) -0.3819(3) 0.4001(5) 0.0530(19) Uani 1 1 d . . .
H32 H 0.3311 -0.4063 0.4222 0.064 Uiso 1 1 calc R . .
C33 C 0.1919(7) -0.3492(3) 0.3185(5) 0.0391(15) Uani 1 1 d . . .
C34 C 0.2202(6) -0.3486(3) 0.2592(4) 0.0367(15) Uani 1 1 d . . .
C35 C 0.4378(7) -0.4073(3) 0.3478(5) 0.0440(17) Uani 1 1 d . . .
C36 C 0.5493(8) -0.3771(3) 0.4232(5) 0.057(2) Uani 1 1 d . . .
H36 H 0.5489 -0.3364 0.4244 0.069 Uiso 1 1 calc R . .
C37 C 0.6633(8) -0.4085(4) 0.4981(6) 0.069(2) Uani 1 1 d . . .
H37 H 0.7410 -0.3887 0.5491 0.083 Uiso 1 1 calc R . .
C38 C 0.6611(9) -0.4683(4) 0.4966(6) 0.076(3) Uani 1 1 d . . .
H38 H 0.7361 -0.4892 0.5475 0.092 Uiso 1 1 calc R . .
C39 C 0.5501(9) -0.4973(4) 0.4212(6) 0.083(3) Uani 1 1 d . . .
H39 H 0.5509 -0.5380 0.4210 0.099 Uiso 1 1 calc R . .
C40 C 0.4352(8) -0.4679(3) 0.3445(5) 0.067(2) Uani 1 1 d . . .
H40 H 0.3594 -0.4881 0.2928 0.080 Uiso 1 1 calc R . .
C41 C 0.2975(7) -0.3612(3) 0.1894(5) 0.0412(16) Uani 1 1 d . . .
C42 C 0.3700(8) -0.3771(3) 0.1649(6) 0.055(2) Uani 1 1 d . . .
H42 H 0.4473 -0.4008 0.2029 0.066 Uiso 1 1 calc R . .
C43 C 0.3209(9) -0.3558(4) 0.0806(6) 0.065(2) Uani 1 1 d . . .
H43 H 0.3640 -0.3666 0.0600 0.078 Uiso 1 1 calc R . .
C44 C 0.2088(9) -0.3186(3) 0.0261(6) 0.060(2) Uani 1 1 d . . .
H44 H 0.1813 -0.3038 -0.0289 0.072 Uiso 1 1 calc R . .
C45 C 0.1365(8) -0.3027(3) 0.0510(5) 0.0512(18) Uani 1 1 d . . .
H45 H 0.0610 -0.2780 0.0140 0.061 Uiso 1 1 calc R . .
C46 C 0.1832(7) -0.3259(3) 0.1346(5) 0.0402(15) Uani 1 1 d . . .
O1 O -0.3323(8) -0.4274(3) 0.1784(6) 0.118(3) Uani 1 1 d . . .
C47 C -0.1926(13) -0.4375(7) 0.2160(9) 0.133(5) Uani 1 1 d . . .
O2 O -0.5023(12) -0.0936(5) 0.2373(6) 0.179(5) Uani 1 1 d . . .
C48 C -0.6235(17) -0.0697(9) 0.2055(11) 0.179(8) Uani 1 1 d . . .
O3 O 0.0837(16) 0.0143(6) 0.1614(10) 0.183(5) Uani 1 1 d . . .
C49 C 0.039(3) -0.0227(15) 0.111(3) 0.35(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Ir Ir -1.4440 7.9890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
C28 Ir1 C27 86.1(2) . .
C28 Ir1 N5 92.4(2) . .
C27 Ir1 N5 79.4(2) . .
C28 Ir1 N7 80.3(2) . .
C27 Ir1 N7 93.0(2) . .
N5 Ir1 N7 169.8(2) . .
C28 Ir1 N2 97.2(2) . .
C27 Ir1 N2 176.6(2) . .
N5 Ir1 N2 99.7(2) . .
N7 Ir1 N2 88.2(2) . .
C28 Ir1 N1 173.0(2) . .
C27 Ir1 N1 100.9(2) . .
N5 Ir1 N1 89.7(2) . .
N7 Ir1 N1 98.4(2) . .
N2 Ir1 N1 75.8(2) . .
C1 N1 C5 118.6(6) . .
C1 N1 Ir1 125.7(5) . .
C5 N1 Ir1 115.6(4) . .
C6 N2 N3 108.2(5) . .
C6 N2 Ir1 116.0(4) . .
N3 N2 Ir1 135.5(4) . .
C7 N3 N2 103.1(6) . .
C7 N4 C6 100.7(6) . .
C21 N5 C9 107.9(5) . .
C21 N5 Ir1 115.4(4) . .
C9 N5 Ir1 136.4(4) . .
C21 N6 C14 107.6(5) . .
C21 N6 C15 127.7(5) . .
C14 N6 C15 124.4(5) . .
C34 N7 C46 106.8(5) . .
C34 N7 Ir1 114.1(4) . .
C46 N7 Ir1 138.7(4) . .
C34 N8 C41 107.0(5) . .
C34 N8 C35 127.8(5) . .
C41 N8 C35 125.0(5) . .
N1 C1 C2 121.4(8) . .
N1 C1 H1 119.3 . .
C2 C1 H1 119.3 . .
C3 C2 C1 119.8(8) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 118.9(8) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 119.2(8) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.0(7) . .
N1 C5 C6 114.0(6) . .
C4 C5 C6 124.0(7) . .
N2 C6 N4 112.1(6) . .
N2 C6 C5 118.3(6) . .
N4 C6 C5 129.6(7) . .
N3 C7 N4 115.9(7) . .
N3 C7 C8 121.9(8) . .
N4 C7 C8 122.2(8) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N5 C9 C14 108.4(5) . .
N5 C9 C10 131.0(6) . .
C14 C9 C10 120.6(6) . .
C11 C10 C9 117.3(7) . .
C11 C10 H10 121.4 . .
C9 C10 H10 121.4 . .
C10 C11 C12 121.5(7) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C13 C12 C11 122.2(7) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 C13 C14 116.1(7) . .
C12 C13 H13 122.0 . .
C14 C13 H13 122.0 . .
C9 C14 C13 122.3(6) . .
C9 C14 N6 106.4(6) . .
C13 C14 N6 131.2(6) . .
C20 C15 C16 121.5(6) . .
C20 C15 N6 119.0(6) . .
C16 C15 N6 119.5(6) . .
C15 C16 C17 119.5(7) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 120.2(8) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.1(8) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C20 120.8(8) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C15 C20 C19 118.0(8) . .
C15 C20 H20 121.0 . .
C19 C20 H20 121.0 . .
N5 C21 N6 109.6(5) . .
N5 C21 C22 117.1(6) . .
N6 C21 C22 133.3(6) . .
C23 C22 C27 121.7(6) . .
C23 C22 C21 126.3(6) . .
C27 C22 C21 111.9(5) . .
C24 C23 C22 119.6(7) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C25 119.4(7) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 121.3(7) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 121.5(7) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C27 C22 116.4(6) . .
C26 C27 Ir1 127.6(5) . .
C22 C27 Ir1 115.7(5) . .
C29 C28 C33 116.6(6) . .
C29 C28 Ir1 127.9(5) . .
C33 C28 Ir1 115.4(5) . .
C28 C29 C30 122.0(7) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.0 . .
C31 C30 C29 120.3(7) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C32 C31 C30 120.7(7) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 119.4(7) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C32 C33 C28 120.9(6) . .
C32 C33 C34 127.6(6) . .
C28 C33 C34 111.5(6) . .
N7 C34 N8 110.4(5) . .
N7 C34 C33 118.4(6) . .
N8 C34 C33 131.2(6) . .
C36 C35 C40 121.9(6) . .
C36 C35 N8 119.1(6) . .
C40 C35 N8 119.0(6) . .
C35 C36 C37 118.7(7) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C38 C37 C36 120.0(8) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 120.3(8) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 121.7(8) . .
C38 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C35 C40 C39 117.4(7) . .
C35 C40 H40 121.3 . .
C39 C40 H40 121.3 . .
C46 C41 C42 123.0(7) . .
C46 C41 N8 107.1(6) . .
C42 C41 N8 129.9(6) . .
C43 C42 C41 116.2(7) . .
C43 C42 H42 121.9 . .
C41 C42 H42 121.9 . .
C42 C43 C44 121.6(7) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C43 C44 C45 122.1(7) . .
C43 C44 H44 119.0 . .
C45 C44 H44 119.0 . .
C46 C45 C44 116.4(7) . .
C46 C45 H45 121.8 . .
C44 C45 H45 121.8 . .
C41 C46 N7 108.6(6) . .
C41 C46 C45 120.7(6) . .
N7 C46 C45 130.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C28 2.013(6) .
Ir1 C27 2.026(7) .
Ir1 N5 2.031(5) .
Ir1 N7 2.040(5) .
Ir1 N2 2.112(5) .
Ir1 N1 2.173(5) .
N1 C1 1.338(8) .
N1 C5 1.350(8) .
N2 C6 1.330(8) .
N2 N3 1.359(7) .
N3 C7 1.326(9) .
N4 C7 1.344(10) .
N4 C6 1.352(8) .
N5 C21 1.352(7) .
N5 C9 1.382(8) .
N6 C21 1.364(8) .
N6 C14 1.405(8) .
N6 C15 1.441(8) .
N7 C34 1.347(8) .
N7 C46 1.382(8) .
N8 C34 1.364(8) .
N8 C41 1.387(8) .
N8 C35 1.446(8) .
C1 C2 1.405(11) .
C1 H1 0.9300 .
C2 C3 1.367(13) .
C2 H2 0.9300 .
C3 C4 1.374(13) .
C3 H3 0.9300 .
C4 C5 1.394(10) .
C4 H4 0.9300 .
C5 C6 1.451(9) .
C7 C8 1.516(10) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C14 1.386(9) .
C9 C10 1.399(9) .
C10 C11 1.366(10) .
C10 H10 0.9300 .
C11 C12 1.405(11) .
C11 H11 0.9300 .
C12 C13 1.364(10) .
C12 H12 0.9300 .
C13 C14 1.400(9) .
C13 H13 0.9300 .
C15 C20 1.373(10) .
C15 C16 1.368(9) .
C16 C17 1.391(10) .
C16 H16 0.9300 .
C17 C18 1.348(12) .
C17 H17 0.9300 .
C18 C19 1.380(12) .
C18 H18 0.9300 .
C19 C20 1.391(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.443(8) .
C22 C23 1.397(9) .
C22 C27 1.417(9) .
C23 C24 1.367(10) .
C23 H23 0.9300 .
C24 C25 1.393(10) .
C24 H24 0.9300 .
C25 C26 1.367(10) .
C25 H25 0.9300 .
C26 C27 1.396(9) .
C26 H26 0.9300 .
C28 C29 1.378(9) .
C28 C33 1.436(9) .
C29 C30 1.397(9) .
C29 H29 0.9300 .
C30 C31 1.365(10) .
C30 H30 0.9300 .
C31 C32 1.378(10) .
C31 H31 0.9300 .
C32 C33 1.401(9) .
C32 H32 0.9300 .
C33 C34 1.439(9) .
C35 C36 1.371(9) .
C35 C40 1.385(9) .
C36 C37 1.393(10) .
C36 H36 0.9300 .
C37 C38 1.367(11) .
C37 H37 0.9300 .
C38 C39 1.354(11) .
C38 H38 0.9300 .
C39 C40 1.386(10) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C46 1.378(9) .
C41 C42 1.386(9) .
C42 C43 1.381(10) .
C42 H42 0.9300 .
C43 C44 1.386(10) .
C43 H43 0.9300 .
C44 C45 1.389(10) .
C44 H44 0.9300 .
C45 C46 1.397(9) .
C45 H45 0.9300 .
O1 C47 1.481(14) .
O2 C48 1.387(16) .
O3 C49 1.12(3) .
