#------------------------------------------------------------------------------
#$Date: 2019-09-02 12:23:38 +0300 (Mon, 02 Sep 2019) $
#$Revision: 217916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/36/7233608.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_7233608
loop_
_publ_author_name
'Hong-Yan Li'
'Tian-Yi Li'
'Ming-Yu Teng'
'Qiu-Lei Xu'
'Song Zhang'
'Yi-Ming Jin'
'Xuan Liu'
'You-Xuan Zheng'
'Jing-Lin Zuo'
_publ_section_title
;
 Syntheses, photoluminescence and electroluminescence of four heteroleptic
 iridium complexes with 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-phenol
 derivatives as ancillary ligands
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1116
_journal_page_last               1124
_journal_paper_doi               10.1039/C3TC31915F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C38 H19 F10 Ir N4 O2'
_chemical_formula_sum            'C38 H19 F10 Ir N4 O2'
_chemical_formula_weight         945.79
_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_Hall  '-P 2ybc'
_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                 76.233(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.344(9)
_cell_length_b                   15.541(7)
_cell_length_c                   11.071(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3567(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1248
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.434
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+17.9381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                4356
_reflns_number_total             6272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-1116-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7233608
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
C1 C 0.2638(6) 0.5079(8) 0.4423(10) 0.040(3) Uani 1 1 d U C .
C2 C 0.2838(6) 0.5860(9) 0.4922(11) 0.047(3) Uani 1 1 d U . .
H2 H 0.2635 0.6377 0.4830 0.057 Uiso 1 1 calc R . .
C3 C 0.3336(7) 0.5845(11) 0.5542(13) 0.060(3) Uani 1 1 d U D .
C4 C 0.3550(6) 0.6656(10) 0.5943(12) 0.083(4) Uani 1 1 d DU . .
C5 C 0.3620(8) 0.5063(10) 0.5754(16) 0.069(5) Uani 1 1 d U . .
H5 H 0.3940 0.5063 0.6198 0.083 Uiso 1 1 calc R D .
C6 C 0.3436(7) 0.4289(12) 0.5317(12) 0.062(4) Uani 1 1 d . D .
H6 H 0.3626 0.3775 0.5472 0.074 Uiso 1 1 calc R . .
C7 C 0.2950(5) 0.4296(9) 0.4623(10) 0.042(3) Uani 1 1 d . . .
C8 C 0.2750(5) 0.3549(8) 0.4029(10) 0.042(3) Uani 1 1 d . C .
C9 C 0.2938(7) 0.2700(8) 0.4177(13) 0.059(4) Uani 1 1 d . . .
H9 H 0.3194 0.2574 0.4725 0.070 Uiso 1 1 calc R D .
C10 C 0.2736(8) 0.2038(10) 0.3490(15) 0.068(4) Uani 1 1 d . D .
H10 H 0.2882 0.1477 0.3528 0.082 Uiso 1 1 calc R . .
C11 C 0.2314(7) 0.2243(10) 0.2757(16) 0.064(4) Uani 1 1 d . . .
H11 H 0.2155 0.1812 0.2329 0.077 Uiso 1 1 calc R D .
C12 C 0.2132(6) 0.3079(10) 0.2663(13) 0.053(4) Uani 1 1 d . C .
H12 H 0.1855 0.3210 0.2155 0.063 Uiso 1 1 calc R . .
C13 C 0.1301(5) 0.4737(10) 0.4784(10) 0.042(3) Uani 1 1 d . C .
C14 C 0.1072(6) 0.3965(9) 0.5386(11) 0.046(3) Uani 1 1 d . . .
H14 H 0.1307 0.3462 0.5161 0.055 Uiso 1 1 calc R . .
C15 C 0.0517(6) 0.3930(11) 0.6286(11) 0.057(4) Uani 1 1 d . C .
C16 C 0.0323(5) 0.3095(10) 0.6925(11) 0.088(6) Uani 1 1 d D . .
C17 C 0.0160(6) 0.4695(12) 0.6668(12) 0.058(4) Uani 1 1 d U . .
H17 H -0.0216 0.4670 0.7298 0.070 Uiso 1 1 calc R C .
C18 C 0.0358(6) 0.5448(11) 0.6131(12) 0.056(4) Uani 1 1 d U C .
H18 H 0.0111 0.5939 0.6384 0.067 Uiso 1 1 calc R . .
C19 C 0.0911(6) 0.5516(9) 0.5221(11) 0.046(3) Uani 1 1 d . . .
C20 C 0.1157(6) 0.6296(10) 0.4573(13) 0.055(4) Uani 1 1 d . C .
C21 C 0.0918(8) 0.7107(11) 0.4921(15) 0.074(5) Uani 1 1 d . . .
H21 H 0.0581 0.7174 0.5622 0.088 Uiso 1 1 calc R C .
C22 C 0.1183(9) 0.7835(10) 0.4222(18) 0.089(6) Uani 1 1 d . C .
H22 H 0.1016 0.8381 0.4444 0.106 Uiso 1 1 calc R . .
C23 C 0.1708(9) 0.7717(11) 0.317(2) 0.094(6) Uani 1 1 d . . .
H23 H 0.1893 0.8171 0.2664 0.113 Uiso 1 1 calc R C .
C24 C 0.1580(6) 0.4825(9) 0.0815(11) 0.044(3) Uani 1 1 d . . .
C25 C 0.1061(7) 0.4637(10) 0.0225(13) 0.058(3) Uani 1 1 d . . .
H25 H 0.0660 0.4470 0.0701 0.069 Uiso 1 1 calc R . .
C26 C 0.1163(9) 0.4706(11) -0.1027(15) 0.070(4) Uani 1 1 d . . .
H26 H 0.0825 0.4568 -0.1390 0.084 Uiso 1 1 calc R . .
C27 C 0.1751(9) 0.4973(8) -0.1806(15) 0.060(4) Uani 1 1 d . . .
H27 H 0.1802 0.5019 -0.2661 0.072 Uiso 1 1 calc R . .
C28 C 0.2252(9) 0.5167(10) -0.1256(12) 0.059(4) Uani 1 1 d . . .
H28 H 0.2647 0.5353 -0.1741 0.071 Uiso 1 1 calc R . .
C29 C 0.2715(6) 0.5289(9) 0.0555(11) 0.043(3) Uani 1 1 d . C .
C30 C 0.3697(6) 0.5605(10) 0.0575(12) 0.056(4) Uani 1 1 d U C .
C31 C 0.4358(4) 0.5915(8) 0.0106(8) 0.058(3) Uani 1 1 d GU C .
C32 C 0.4749(5) 0.6063(8) 0.0924(7) 0.080(5) Uani 1 1 d GU . .
H32 H 0.4588 0.5980 0.1773 0.096 Uiso 0.50 1 calc PR A 1
C33 C 0.5382(5) 0.6337(10) 0.0473(10) 0.099(6) Uani 1 1 d GU E .
C34 C 0.5623(4) 0.6461(9) -0.0796(11) 0.098(6) Uani 1 1 d GU . .
C35 C 0.5232(5) 0.6313(9) -0.1614(8) 0.093(5) Uani 1 1 d GU E .
C37 C 0.4599(5) 0.6040(9) -0.1163(8) 0.094(6) Uani 1 1 d GU . .
H37 H 0.4337 0.5941 -0.1711 0.112 Uiso 0.50 1 calc PR B 2
C36 C 0.2162(7) 0.5082(8) 0.0055(12) 0.048(3) Uani 1 1 d . . .
C38 C 0.1922(7) 0.6881(11) 0.2962(15) 0.067(4) Uani 1 1 d . C .
H38 H 0.2281 0.6792 0.2309 0.080 Uiso 1 1 calc R . .
F1 F -0.0287(6) 0.3166(17) 0.7643(19) 0.081(6) Uani 0.66(5) 1 d PDU C 3
F2 F 0.0721(10) 0.2805(14) 0.763(2) 0.091(8) Uani 0.66(5) 1 d PDU C 3
F3 F 0.0395(6) 0.2434(8) 0.6105(12) 0.119(4) Uani 1 1 d DU C 3
F1' F -0.0298(8) 0.283(3) 0.735(3) 0.059(10) Uani 0.34(5) 1 d PDU C 4
F2' F 0.045(3) 0.310(3) 0.807(3) 0.114(17) Uani 0.34(5) 1 d PDU C 4
F4 F 0.3301(8) 0.7383(8) 0.5583(14) 0.087(5) Uani 0.71(3) 1 d PDU D 5
F5 F 0.3373(7) 0.6795(10) 0.7186(12) 0.139(5) Uani 1 1 d DU D 5
F10 F 0.4194(6) 0.6766(10) 0.5712(15) 0.144(5) Uani 1 1 d DU D 5
F4' F 0.385(3) 0.718(4) 0.500(4) 0.16(3) Uani 0.29(3) 1 d PDU D 6
F7 F 0.5775(6) 0.6431(11) 0.1225(14) 0.144(5) Uani 1 1 d U . .
F8 F 0.6235(5) 0.6657(8) -0.1208(12) 0.117(4) Uani 1 1 d U E .
F9 F 0.5485(6) 0.6451(11) -0.2789(13) 0.148(5) Uani 1 1 d U . .
F6 F 0.4620(8) 0.5892(14) 0.2090(17) 0.080(5) Uani 0.50 1 d PU E 3
F11 F 0.4375(13) 0.560(2) -0.205(3) 0.140(9) Uani 0.50 1 d PU E 3
Ir1 Ir 0.20352(2) 0.49663(3) 0.33105(4) 0.0353(2) Uani 1 1 d . . .
N1 N 0.2764(5) 0.5254(8) 0.1726(9) 0.044(2) Uani 1 1 d . C .
N2 N 0.3402(5) 0.5502(8) 0.1739(10) 0.053(3) Uani 1 1 d . . .
N3 N 0.2344(4) 0.3722(6) 0.3291(9) 0.040(2) Uani 1 1 d . C .
N4 N 0.1668(5) 0.6192(6) 0.3595(9) 0.043(2) Uani 1 1 d . C .
O1 O 0.1437(4) 0.4731(7) 0.2039(8) 0.050(2) Uani 1 1 d . C .
O2 O 0.3297(4) 0.5503(7) -0.0200(8) 0.059(3) 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'
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'
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
C7 C1 C2 117.9(12) . .
C7 C1 Ir1 114.4(9) . .
C2 C1 Ir1 127.3(10) . .
C3 C2 C1 120.3(13) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C5 120.4(15) . .
C2 C3 C4 118.0(15) . .
C5 C3 C4 121.5(14) . .
F10 C4 F4 107.1(14) . .
F10 C4 F5 101.5(13) . .
F4 C4 F5 97.6(13) . .
F10 C4 F4' 60(3) . .
F4 C4 F4' 54(3) . .
F5 C4 F4' 131(3) . .
F10 C4 C3 115.8(13) . .
F4 C4 C3 117.6(13) . .
F5 C4 C3 114.7(13) . .
F4' C4 C3 115(3) . .
C6 C5 C3 121.6(16) . .
C6 C5 H5 119.2 . .
C3 C5 H5 119.2 . .
C5 C6 C7 118.8(15) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C1 C7 C6 120.9(13) . .
C1 C7 C8 114.5(11) . .
C6 C7 C8 124.6(13) . .
N3 C8 C9 120.0(12) . .
N3 C8 C7 114.5(11) . .
C9 C8 C7 125.4(12) . .
C8 C9 C10 119.5(13) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 118.3(14) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C12 C11 C10 119.9(15) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N3 C12 C11 121.7(15) . .
N3 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C14 C13 C19 115.9(10) . .
C14 C13 Ir1 130.9(10) . .
C19 C13 Ir1 112.9(10) . .
C15 C14 C13 121.9(13) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C17 120.0(14) . .
C14 C15 C16 118.7(13) . .
C17 C15 C16 121.2(11) . .
F3 C16 F2 98.3(16) . .
F3 C16 F1 113.2(17) . .
F2 C16 F1 109.6(15) . .
F3 C16 F1' 87(2) . .
F2 C16 F1' 113.1(19) . .
F1 C16 F1' 26.2(14) . .
F3 C16 F2' 128(3) . .
F2 C16 F2' 35(2) . .
F1 C16 F2' 80(2) . .
F1' C16 F2' 94(2) . .
F3 C16 C15 111.6(11) . .
F2 C16 C15 114.8(12) . .
F1 C16 C15 109.1(14) . .
F1' C16 C15 124.5(19) . .
F2' C16 C15 110(2) . .
C18 C17 C15 120.7(11) . .
C18 C17 H17 119.7 . .
C15 C17 H17 119.7 . .
C17 C18 C19 121.5(13) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C20 125.5(14) . .
C18 C19 C13 120.0(13) . .
C20 C19 C13 114.5(12) . .
N4 C20 C21 120.5(14) . .
N4 C20 C19 115.2(13) . .
C21 C20 C19 124.3(14) . .
C20 C21 C22 120.5(14) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 118.7(14) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C38 C23 C22 115.1(17) . .
C38 C23 H23 122.5 . .
C22 C23 H23 122.5 . .
O1 C24 C36 127.6(12) . .
O1 C24 C25 115.2(11) . .
C36 C24 C25 117.2(12) . .
C26 C25 C24 119.6(15) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 123.5(16) . .
C25 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C28 C27 C26 117.7(14) . .
C28 C27 H27 121.1 . .
C26 C27 H27 121.1 . .
C27 C28 C36 119.8(15) . .
C27 C28 H28 120.1 . .
C36 C28 H28 120.1 . .
N1 C29 O2 109.7(11) . .
N1 C29 C36 128.5(11) . .
O2 C29 C36 121.6(11) . .
N2 C30 O2 112.4(10) . .
N2 C30 C31 126.2(13) . .
O2 C30 C31 120.8(10) . .
C32 C31 C37 120.0 . .
C32 C31 C30 120.1(9) . .
C37 C31 C30 119.9(9) . .
F6 C32 C33 112.6(11) . .
F6 C32 C31 127.0(11) . .
C33 C32 C31 120.0 . .
F6 C32 H32 9.7 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
F7 C33 C32 121.0(10) . .
F7 C33 C34 118.9(10) . .
C32 C33 C34 120.0 . .
F8 C34 C35 121.0(11) . .
F8 C34 C33 118.8(11) . .
C35 C34 C33 120.0 . .
F9 C35 C34 116.9(10) . .
F9 C35 C37 123.1(10) . .
C34 C35 C37 120.0 . .
F11 C37 C35 111.7(13) . .
F11 C37 C31 123.0(14) . .
C35 C37 C31 120.0 . .
F11 C37 H37 24.0 . .
C35 C37 H37 120.0 . .
C31 C37 H37 120.0 . .
C24 C36 C28 122.1(14) . .
C24 C36 C29 121.7(11) . .
C28 C36 C29 116.2(13) . .
N4 C38 C23 126.6(15) . .
N4 C38 H38 116.7 . .
C23 C38 H38 116.7 . .
C1 Ir1 C13 90.4(5) . .
C1 Ir1 N3 80.5(5) . .
C13 Ir1 N3 91.6(5) . .
C1 Ir1 N4 95.9(5) . .
C13 Ir1 N4 81.0(5) . .
N3 Ir1 N4 171.8(4) . .
C1 Ir1 N1 92.2(4) . .
C13 Ir1 N1 176.5(5) . .
N3 Ir1 N1 91.1(4) . .
N4 Ir1 N1 96.4(4) . .
C1 Ir1 O1 174.3(4) . .
C13 Ir1 O1 91.8(4) . .
N3 Ir1 O1 94.2(4) . .
N4 Ir1 O1 89.6(4) . .
N1 Ir1 O1 85.8(4) . .
C29 N1 N2 107.3(10) . .
C29 N1 Ir1 127.7(9) . .
N2 N1 Ir1 124.9(7) . .
C30 N2 N1 105.3(11) . .
C8 N3 C12 120.3(11) . .
C8 N3 Ir1 115.7(8) . .
C12 N3 Ir1 123.9(9) . .
C38 N4 C20 118.6(12) . .
C38 N4 Ir1 125.1(9) . .
C20 N4 Ir1 116.1(9) . .
C24 O1 Ir1 128.6(8) . .
C30 O2 C29 105.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C7 1.429(17) .
C1 C2 1.439(17) .
C1 Ir1 1.990(12) .
C2 C3 1.397(19) .
C2 H2 0.9300 .
C3 C5 1.40(2) .
C3 C4 1.45(2) .
C4 F10 1.347(8) .
C4 F4 1.350(8) .
C4 F5 1.354(8) .
C4 F4' 1.360(9) .
C5 C6 1.39(2) .
C5 H5 0.9300 .
C6 C7 1.432(18) .
C6 H6 0.9300 .
C7 C8 1.447(18) .
C8 N3 1.352(15) .
C8 C9 1.400(17) .
C9 C10 1.41(2) .
C9 H9 0.9300 .
C10 C11 1.39(2) .
C10 H10 0.9300 .
C11 C12 1.37(2) .
C11 H11 0.9300 .
C12 N3 1.355(17) .
C12 H12 0.9300 .
C13 C14 1.403(19) .
C13 C19 1.483(19) .
C13 Ir1 2.006(11) .
C14 C15 1.355(16) .
C14 H14 0.9300 .
C15 C17 1.42(2) .
C15 C16 1.49(2) .
C16 F3 1.355(8) .
C16 F2 1.358(8) .
C16 F1 1.359(8) .
C16 F1' 1.361(8) .
C16 F2' 1.364(8) .
C17 C18 1.34(2) .
C17 H17 0.9300 .
C18 C19 1.362(17) .
C18 H18 0.9300 .
C19 C20 1.44(2) .
C20 N4 1.352(16) .
C20 C21 1.38(2) .
C21 C22 1.41(2) .
C21 H21 0.9300 .
C22 C23 1.42(2) .
C22 H22 0.9300 .
C23 C38 1.38(2) .
C23 H23 0.9300 .
C24 O1 1.324(15) .
C24 C36 1.383(19) .
C24 C25 1.443(18) .
C25 C26 1.35(2) .
C25 H25 0.9300 .
C26 C27 1.41(2) .
C26 H26 0.9300 .
C27 C28 1.38(3) .
C27 H27 0.9300 .
C28 C36 1.424(18) .
C28 H28 0.9300 .
C29 N1 1.327(15) .
C29 O2 1.362(13) .
C29 C36 1.455(19) .
C30 N2 1.303(15) .
C30 O2 1.357(16) .
C30 C31 1.464(14) .
C31 C32 1.3900 .
C31 C37 1.3900 .
C32 F6 1.283(19) .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 F7 1.323(15) .
C33 C34 1.3900 .
C34 F8 1.314(11) .
C34 C35 1.3900 .
C35 F9 1.302(14) .
C35 C37 1.3900 .
C37 F11 1.37(3) .
C37 H37 0.9300 .
C38 N4 1.323(19) .
C38 H38 0.9300 .
Ir1 N3 2.042(10) .
Ir1 N4 2.055(10) .
Ir1 N1 2.097(9) .
Ir1 O1 2.145(8) .
N1 N2 1.417(14) .
