#------------------------------------------------------------------------------
#$Date: 2019-07-15 12:43:00 +0300 (Mon, 15 Jul 2019) $
#$Revision: 217040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233130.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_7233130
loop_
_publ_author_name
'Guiping Tan'
'Shuming Chen'
'Ning Sun'
'Yanhu Li'
'Daniel Fortin'
'Wai-Yeung Wong'
'Hoi-Sing Kwok'
'Dongge Ma'
'Hongbin Wu'
'Lixiang Wang'
'Pierre D. Harvey'
_publ_section_title
;
 Highly efficient iridium(III) phosphors with phenoxy-substituted ligands
 and their high-performance OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              808
_journal_page_last               821
_journal_paper_doi               10.1039/C2TC00123C
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C54 H42 Ir N3 O3'
_chemical_formula_weight         973.11
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.031(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7639(6)
_cell_length_b                   28.0012(15)
_cell_length_c                   14.6392(8)
_cell_measurement_reflns_used    27679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.35
_cell_volume                     4412.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27679
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+1.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                8013
_reflns_number_total             10641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-808-1.cif
_cod_data_source_block           wy2076wc
_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)/n
_cod_database_code               7233130
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2073(4) 0.69153(13) 0.4089(2) 0.0566(9) Uani 1 1 d . . .
H1A H 0.2793 0.6874 0.3747 0.068 Uiso 1 1 calc R . .
C2 C 0.1938(4) 0.66542(14) 0.4884(3) 0.0665(11) Uani 1 1 d . . .
C3 C 0.0854(5) 0.67212(16) 0.5368(3) 0.0785(13) Uani 1 1 d . . .
H3A H 0.0723 0.6550 0.5904 0.094 Uiso 1 1 calc R . .
C4 C -0.0033(4) 0.70363(15) 0.5074(2) 0.0701(11) Uani 1 1 d . . .
H4A H -0.0761 0.7076 0.5407 0.084 Uiso 1 1 calc R . .
C5 C 0.0156(3) 0.72989(13) 0.4270(2) 0.0517(8) Uani 1 1 d . . .
C6 C 0.2959(5) 0.63144(18) 0.5182(3) 0.1005(17) Uani 1 1 d . . .
H6A H 0.3623 0.6322 0.4745 0.151 Uiso 1 1 calc R . .
H6B H 0.2632 0.5996 0.5220 0.151 Uiso 1 1 calc R . .
H6C H 0.3268 0.6410 0.5769 0.151 Uiso 1 1 calc R . .
C7 C -0.0666(3) 0.76635(12) 0.3890(2) 0.0481(8) Uani 1 1 d . . .
C8 C -0.0280(3) 0.78706(12) 0.30536(19) 0.0426(7) Uani 1 1 d . . .
C9 C -0.0979(3) 0.82558(14) 0.2744(2) 0.0536(8) Uani 1 1 d . . .
H9A H -0.0766 0.8402 0.2196 0.064 Uiso 1 1 calc R . .
C10 C -0.1983(3) 0.84258(14) 0.3232(3) 0.0615(10) Uani 1 1 d . . .
C11 C -0.2388(4) 0.82053(16) 0.4020(3) 0.0687(11) Uani 1 1 d . . .
H11A H -0.3091 0.8314 0.4324 0.082 Uiso 1 1 calc R . .
C12 C -0.1729(4) 0.78217(16) 0.4342(3) 0.0658(10) Uani 1 1 d . . .
H12A H -0.1993 0.7665 0.4868 0.079 Uiso 1 1 calc R . .
C13 C -0.2063(4) 0.92285(17) 0.2699(3) 0.0704(11) Uani 1 1 d . . .
C14 C -0.0982(4) 0.93725(18) 0.3103(4) 0.0886(14) Uani 1 1 d . . .
H14A H -0.0598 0.9182 0.3541 0.106 Uiso 1 1 calc R . .
C15 C -0.0467(6) 0.9804(2) 0.2852(6) 0.128(3) Uani 1 1 d . . .
H15A H 0.0272 0.9904 0.3119 0.154 Uiso 1 1 calc R . .
C16 C -0.1040(9) 1.0087(3) 0.2211(7) 0.166(5) Uani 1 1 d . . .
H16A H -0.0688 1.0376 0.2035 0.199 Uiso 1 1 calc R . .
C17 C -0.2130(10) 0.9937(3) 0.1837(5) 0.147(4) Uani 1 1 d . . .
H17A H -0.2524 1.0129 0.1407 0.176 Uiso 1 1 calc R . .
C18 C -0.2661(6) 0.9512(2) 0.2077(3) 0.1051(19) Uani 1 1 d . . .
H18A H -0.3414 0.9417 0.1823 0.126 Uiso 1 1 calc R . .
C19 C -0.0369(3) 0.66904(12) 0.2249(2) 0.0528(8) Uani 1 1 d . . .
H19A H -0.0158 0.6625 0.2852 0.063 Uiso 1 1 calc R . .
C20 C -0.1200(4) 0.63900(13) 0.1820(2) 0.0574(9) Uani 1 1 d . . .
C21 C -0.1478(4) 0.64950(15) 0.0922(2) 0.0642(10) Uani 1 1 d . . .
H21A H -0.2023 0.6299 0.0602 0.077 Uiso 1 1 calc R . .
C22 C -0.0970(3) 0.68809(14) 0.0496(2) 0.0575(9) Uani 1 1 d . . .
H22A H -0.1171 0.6948 -0.0108 0.069 Uiso 1 1 calc R . .
C23 C -0.0148(3) 0.71754(12) 0.0969(2) 0.0452(7) Uani 1 1 d . . .
C24 C -0.1779(5) 0.59758(17) 0.2323(3) 0.0904(15) Uani 1 1 d . . .
H24A H -0.1452 0.5962 0.2933 0.136 Uiso 1 1 calc R . .
H24B H -0.1591 0.5684 0.2009 0.136 Uiso 1 1 calc R . .
H24C H -0.2664 0.6018 0.2348 0.136 Uiso 1 1 calc R . .
C25 C 0.0440(3) 0.76071(12) 0.0621(2) 0.0451(7) Uani 1 1 d . . .
C26 C 0.1111(3) 0.78856(12) 0.12559(19) 0.0441(7) Uani 1 1 d . . .
C27 C 0.1642(4) 0.83092(14) 0.0931(2) 0.0646(10) Uani 1 1 d . . .
H27A H 0.2062 0.8511 0.1329 0.077 Uiso 1 1 calc R . .
C28 C 0.1538(5) 0.84274(16) 0.0008(3) 0.0874(15) Uani 1 1 d . . .
C29 C 0.0910(5) 0.81541(17) -0.0596(2) 0.0837(14) Uani 1 1 d . . .
H29A H 0.0855 0.8245 -0.1206 0.100 Uiso 1 1 calc R . .
C30 C 0.0356(4) 0.77418(15) -0.0302(2) 0.0627(10) Uani 1 1 d . . .
H30A H -0.0076 0.7551 -0.0713 0.075 Uiso 1 1 calc R . .
C31 C 0.2402(6) 0.92144(18) 0.0160(3) 0.0822(14) Uani 1 1 d . . .
C32 C 0.1545(7) 0.9500(4) 0.0478(5) 0.135(3) Uani 1 1 d . . .
H32A H 0.0707 0.9424 0.0422 0.162 Uiso 1 1 calc R . .
C33 C 0.1915(15) 0.9917(4) 0.0897(7) 0.203(7) Uani 1 1 d . . .
H33A H 0.1325 1.0129 0.1124 0.244 Uiso 1 1 calc R . .
C34 C 0.3069(19) 1.0011(5) 0.0973(8) 0.219(11) Uani 1 1 d . . .
H34A H 0.3292 1.0299 0.1244 0.262 Uiso 1 1 calc R . .
C35 C 0.3951(12) 0.9732(6) 0.0696(8) 0.210(8) Uani 1 1 d . . .
H35A H 0.4783 0.9810 0.0783 0.252 Uiso 1 1 calc R . .
C36 C 0.3605(8) 0.9315(3) 0.0268(5) 0.124(2) Uani 1 1 d . . .
H36A H 0.4206 0.9104 0.0055 0.149 Uiso 1 1 calc R . .
C37 C 0.3309(4) 0.69179(14) 0.1716(2) 0.0611(9) Uani 1 1 d . . .
H37A H 0.2640 0.6724 0.1560 0.073 Uiso 1 1 calc R . .
C38 C 0.4482(4) 0.67588(17) 0.1504(3) 0.0738(12) Uani 1 1 d . . .
C39 C 0.5449(4) 0.70514(18) 0.1764(3) 0.0752(12) Uani 1 1 d . . .
H39A H 0.6261 0.6956 0.1643 0.090 Uiso 1 1 calc R . .
C40 C 0.5248(4) 0.74778(16) 0.2195(3) 0.0681(11) Uani 1 1 d . . .
H40A H 0.5912 0.7668 0.2374 0.082 Uiso 1 1 calc R . .
C41 C 0.4025(3) 0.76222(13) 0.2364(2) 0.0506(8) Uani 1 1 d . . .
C42 C 0.4683(5) 0.6298(2) 0.0995(4) 0.1123(19) Uani 1 1 d . . .
H42A H 0.3896 0.6150 0.0875 0.168 Uiso 1 1 calc R . .
H42B H 0.5186 0.6088 0.1357 0.168 Uiso 1 1 calc R . .
H42C H 0.5097 0.6363 0.0427 0.168 Uiso 1 1 calc R . .
C43 C 0.3652(3) 0.80669(13) 0.2810(2) 0.0470(8) Uani 1 1 d . . .
C44 C 0.2365(3) 0.81167(11) 0.29957(18) 0.0418(7) Uani 1 1 d . . .
C45 C 0.2002(3) 0.85317(12) 0.3458(2) 0.0488(8) Uani 1 1 d . . .
H45A H 0.1170 0.8573 0.3610 0.059 Uiso 1 1 calc R . .
C46 C 0.2852(3) 0.88824(13) 0.3696(2) 0.0532(8) Uani 1 1 d . . .
C47 C 0.4106(3) 0.88362(15) 0.3472(2) 0.0630(10) Uani 1 1 d . . .
H47A H 0.4672 0.9076 0.3613 0.076 Uiso 1 1 calc R . .
C48 C 0.4480(3) 0.84273(15) 0.3036(2) 0.0595(9) Uani 1 1 d . . .
H48A H 0.5314 0.8391 0.2888 0.071 Uiso 1 1 calc R . .
C49 C 0.2885(4) 0.97075(14) 0.4196(3) 0.0602(9) Uani 1 1 d . . .
C50 C 0.2906(4) 0.99482(16) 0.5006(3) 0.0765(12) Uani 1 1 d . . .
H50A H 0.2628 0.9802 0.5538 0.092 Uiso 1 1 calc R . .
C51 C 0.3348(5) 1.04144(18) 0.5028(4) 0.0973(17) Uani 1 1 d . . .
H51A H 0.3368 1.0580 0.5579 0.117 Uiso 1 1 calc R . .
C52 C 0.3748(6) 1.06292(19) 0.4260(5) 0.112(2) Uani 1 1 d . . .
H52A H 0.4048 1.0940 0.4282 0.135 Uiso 1 1 calc R . .
C53 C 0.3711(6) 1.0392(2) 0.3457(4) 0.114(2) Uani 1 1 d . . .
H53A H 0.3974 1.0545 0.2928 0.137 Uiso 1 1 calc R . .
C54 C 0.3285(5) 0.99190(18) 0.3406(3) 0.0953(16) Uani 1 1 d . . .
H54A H 0.3275 0.9755 0.2854 0.114 Uiso 1 1 calc R . .
Ir1 Ir 0.127335(11) 0.759498(5) 0.251420(7) 0.03965(5) Uani 1 1 d . . .
N1 N 0.1212(3) 0.72281(11) 0.37847(16) 0.0479(6) Uani 1 1 d . . .
N2 N 0.0152(2) 0.70712(9) 0.18480(16) 0.0428(6) Uani 1 1 d . . .
N3 N 0.3065(3) 0.73320(10) 0.21328(18) 0.0490(7) Uani 1 1 d . . .
O1 O -0.2673(3) 0.88148(12) 0.2924(2) 0.0857(9) Uani 1 1 d . . .
O2 O 0.2116(6) 0.88284(16) -0.0355(2) 0.183(3) Uani 1 1 d . . .
O3 O 0.2367(3) 0.92547(9) 0.42133(18) 0.0676(7) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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 C1 C2 123.3(4) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C3 C2 C1 116.8(4) . .
C3 C2 C6 123.4(4) . .
C1 C2 C6 119.8(4) . .
C4 C3 C2 121.0(4) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 120.0(4) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
N1 C5 C4 119.0(4) . .
N1 C5 C7 114.2(3) . .
C4 C5 C7 126.7(3) . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C12 C7 C8 121.4(3) . .
C12 C7 C5 122.5(3) . .
C8 C7 C5 116.0(3) . .
C9 C8 C7 116.2(3) . .
C9 C8 Ir1 128.4(2) . .
C7 C8 Ir1 115.3(2) . .
C10 C9 C8 121.4(3) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C11 C10 C9 121.8(4) . .
C11 C10 O1 116.9(4) . .
C9 C10 O1 121.3(4) . .
C12 C11 C10 118.3(4) . .
C12 C11 H11A 120.8 . .
C10 C11 H11A 120.8 . .
C11 C12 C7 120.7(4) . .
C11 C12 H12A 119.7 . .
C7 C12 H12A 119.7 . .
C14 C13 C18 121.2(5) . .
C14 C13 O1 123.6(4) . .
C18 C13 O1 115.1(5) . .
C13 C14 C15 119.0(6) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
C16 C15 C14 120.4(7) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C17 C16 C15 118.9(7) . .
C17 C16 H16A 120.5 . .
C15 C16 H16A 120.5 . .
C16 C17 C18 121.7(8) . .
C16 C17 H17A 119.1 . .
C18 C17 H17A 119.1 . .
C17 C18 C13 118.6(7) . .
C17 C18 H18A 120.7 . .
C13 C18 H18A 120.7 . .
N2 C19 C20 123.9(3) . .
N2 C19 H19A 118.1 . .
C20 C19 H19A 118.1 . .
C19 C20 C21 116.4(3) . .
C19 C20 C24 121.0(4) . .
C21 C20 C24 122.6(4) . .
C22 C21 C20 121.2(3) . .
C22 C21 H21A 119.4 . .
C20 C21 H21A 119.4 . .
C21 C22 C23 119.8(3) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
N2 C23 C22 119.6(3) . .
N2 C23 C25 114.0(3) . .
C22 C23 C25 126.4(3) . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C25 C26 121.1(3) . .
C30 C25 C23 122.1(3) . .
C26 C25 C23 116.8(3) . .
C27 C26 C25 117.0(3) . .
C27 C26 Ir1 128.0(2) . .
C25 C26 Ir1 114.9(2) . .
C28 C27 C26 119.8(4) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C29 C28 O2 115.6(4) . .
C29 C28 C27 122.7(4) . .
O2 C28 C27 121.7(4) . .
C28 C29 C30 119.3(3) . .
C28 C29 H29A 120.3 . .
C30 C29 H29A 120.3 . .
C29 C30 C25 120.1(4) . .
C29 C30 H30A 120.0 . .
C25 C30 H30A 120.0 . .
C32 C31 C36 120.9(7) . .
C32 C31 O2 121.8(8) . .
C36 C31 O2 117.0(7) . .
C31 C32 C33 118.3(9) . .
C31 C32 H32A 120.9 . .
C33 C32 H32A 120.9 . .
C34 C33 C32 119.7(12) . .
C34 C33 H33A 120.2 . .
C32 C33 H33A 120.2 . .
C33 C34 C35 124.3(15) . .
C33 C34 H34A 117.9 . .
C35 C34 H34A 117.9 . .
C34 C35 C36 117.1(13) . .
C34 C35 H35A 121.4 . .
C36 C35 H35A 121.4 . .
C31 C36 C35 119.7(9) . .
C31 C36 H36A 120.2 . .
C35 C36 H36A 120.2 . .
N3 C37 C38 124.4(4) . .
N3 C37 H37A 117.8 . .
C38 C37 H37A 117.8 . .
C37 C38 C39 116.0(4) . .
C37 C38 C42 121.5(5) . .
C39 C38 C42 122.5(4) . .
C40 C39 C38 121.7(4) . .
C40 C39 H39A 119.1 . .
C38 C39 H39A 119.1 . .
C39 C40 C41 118.9(4) . .
C39 C40 H40A 120.5 . .
C41 C40 H40A 120.5 . .
N3 C41 C40 119.9(4) . .
N3 C41 C43 114.3(3) . .
C40 C41 C43 125.7(4) . .
C38 C42 H42A 109.5 . .
C38 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C38 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C48 C43 C44 120.7(3) . .
C48 C43 C41 123.3(3) . .
C44 C43 C41 116.0(3) . .
C45 C44 C43 116.5(3) . .
C45 C44 Ir1 127.7(2) . .
C43 C44 Ir1 115.7(2) . .
C46 C45 C44 121.7(3) . .
C46 C45 H45A 119.2 . .
C44 C45 H45A 119.2 . .
C45 C46 O3 114.8(3) . .
C45 C46 C47 120.9(4) . .
O3 C46 C47 124.2(3) . .
C48 C47 C46 118.1(3) . .
C48 C47 H47A 121.0 . .
C46 C47 H47A 121.0 . .
C47 C48 C43 122.0(3) . .
C47 C48 H48A 119.0 . .
C43 C48 H48A 119.0 . .
C50 C49 C54 121.0(4) . .
C50 C49 O3 116.2(3) . .
C54 C49 O3 122.6(4) . .
C49 C50 C51 119.3(4) . .
C49 C50 H50A 120.3 . .
C51 C50 H50A 120.3 . .
C52 C51 C50 120.6(5) . .
C52 C51 H51A 119.7 . .
C50 C51 H51A 119.7 . .
C51 C52 C53 119.9(5) . .
C51 C52 H52A 120.1 . .
C53 C52 H52A 120.1 . .
C52 C53 C54 121.4(5) . .
C52 C53 H53A 119.3 . .
C54 C53 H53A 119.3 . .
C49 C54 C53 117.8(5) . .
C49 C54 H54A 121.1 . .
C53 C54 H54A 121.1 . .
C44 Ir1 C8 94.01(12) . .
C44 Ir1 C26 94.45(12) . .
C8 Ir1 C26 97.59(12) . .
C44 Ir1 N1 93.62(11) . .
C8 Ir1 N1 79.35(12) . .
C26 Ir1 N1 171.56(11) . .
C44 Ir1 N2 173.40(10) . .
C8 Ir1 N2 88.44(11) . .
C26 Ir1 N2 79.14(11) . .
N1 Ir1 N2 92.86(10) . .
C44 Ir1 N3 79.28(12) . .
C8 Ir1 N3 171.14(11) . .
C26 Ir1 N3 88.77(11) . .
N1 Ir1 N3 95.18(11) . .
N2 Ir1 N3 98.86(10) . .
C1 N1 C5 119.8(3) . .
C1 N1 Ir1 125.5(2) . .
C5 N1 Ir1 114.5(2) . .
C19 N2 C23 119.1(3) . .
C19 N2 Ir1 125.7(2) . .
C23 N2 Ir1 114.8(2) . .
C37 N3 C41 119.0(3) . .
C37 N3 Ir1 126.5(3) . .
C41 N3 Ir1 114.5(2) . .
C13 O1 C10 118.9(3) . .
C31 O2 C28 122.4(4) . .
C49 O3 C46 121.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(4) .
C1 C2 1.381(5) .
C1 H1A 0.9300 .
C2 C3 1.379(6) .
C2 C6 1.518(6) .
C3 C4 1.369(6) .
C3 H3A 0.9300 .
C4 C5 1.402(5) .
C4 H4A 0.9300 .
C5 N1 1.355(4) .
C5 C7 1.461(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C12 1.395(5) .
C7 C8 1.417(4) .
C8 C9 1.391(5) .
C8 Ir1 2.004(3) .
C9 C10 1.380(5) .
C9 H9A 0.9300 .
C10 C11 1.379(5) .
C10 O1 1.393(5) .
C11 C12 1.371(6) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.366(6) .
C13 C18 1.368(6) .
C13 O1 1.372(5) .
C14 C15 1.379(7) .
C14 H14A 0.9300 .
C15 C16 1.373(11) .
C15 H15A 0.9300 .
C16 C17 1.361(12) .
C16 H16A 0.9300 .
C17 C18 1.367(10) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 N2 1.340(4) .
C19 C20 1.379(5) .
C19 H19A 0.9300 .
C20 C21 1.380(5) .
C20 C24 1.509(5) .
C21 C22 1.362(5) .
C21 H21A 0.9300 .
C22 C23 1.394(5) .
C22 H22A 0.9300 .
C23 N2 1.358(4) .
C23 C25 1.457(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C30 1.406(4) .
C25 C26 1.411(4) .
C26 C27 1.400(5) .
C26 Ir1 2.021(3) .
C27 C28 1.396(5) .
C27 H27A 0.9300 .
C28 C29 1.350(6) .
C28 O2 1.389(5) .
C29 C30 1.369(6) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.307(9) .
C31 C36 1.334(9) .
C31 O2 1.353(6) .
C32 C33 1.378(13) .
C32 H32A 0.9300 .
C33 C34 1.274(19) .
C33 H33A 0.9300 .
C34 C35 1.296(19) .
C34 H34A 0.9300 .
C35 C36 1.378(15) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 N3 1.336(5) .
C37 C38 1.375(5) .
C37 H37A 0.9300 .
C38 C39 1.378(6) .
C38 C42 1.505(6) .
C39 C40 1.368(6) .
C39 H39A 0.9300 .
C40 C41 1.399(5) .
C40 H40A 0.9300 .
C41 N3 1.357(4) .
C41 C43 1.462(5) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C48 1.387(5) .
C43 C44 1.419(4) .
C44 C45 1.401(5) .
C44 Ir1 2.003(3) .
C45 C46 1.386(4) .
C45 H45A 0.9300 .
C46 O3 1.390(4) .
C46 C47 1.396(5) .
C47 C48 1.371(5) .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C50 1.365(5) .
C49 C54 1.369(6) .
C49 O3 1.386(4) .
C50 C51 1.390(6) .
C50 H50A 0.9300 .
C51 C52 1.346(7) .
C51 H51A 0.9300 .
C52 C53 1.350(7) .
C52 H52A 0.9300 .
C53 C54 1.403(7) .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
Ir1 N1 2.126(3) .
Ir1 N2 2.135(3) .
Ir1 N3 2.139(3) .
